/usr/local/Chem-Apps/rung09_e01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_e01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe "/scratch/kji/LSF_104434/Gau-31639.inp" -scrdir="/scratch/kji/LSF_104434/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe PID= 31640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevE.01 30-Nov-2015 4-Jul-2016 ****************************************** %chk=mespsi_plan_6311g.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 -------------------------------------------------------- #p opt b97d/6-311g(2d,p)/auto guess=read geom=checkpoint -------------------------------------------------------- 1/4=163840,14=-1,18=20,19=15,26=3,29=2,38=1/1,3; 2/4=163840,9=110,12=2,40=1/2; 3/4=163840,5=4,6=6,7=102,11=2,14=-4,16=1,25=1,30=1,71=1,74=-42,82=28,116=-2/1,2,3; 4/4=163840,5=1/1; 5/4=163840,5=2,38=6/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 7/4=163840/1,2,3,16; 1/4=163840,14=-1,18=20,19=15,26=3/3(2); 2/4=163840,9=110/2; 99/4=163840/99; 2/4=163840,9=110/2; 3/4=163840,5=4,6=6,7=102,11=2,14=-2,16=1,25=1,30=1,71=1,74=-42,82=28/1,2,3; 4/4=163840,5=5,16=3,69=1/1; 5/4=163840,5=2,38=5/2; 7/4=163840/1,2,3,16; 1/4=163840,14=-1,18=20,19=15,26=3/3(-5); 2/4=163840,9=110/2; 6/4=163840,7=2,8=2,9=2,10=2,19=2,28=1/1; 99/4=163840,9=1/99; Leave Link 1 at Mon Jul 4 09:30:47 2016, MaxMem= 2147483648 cpu: 1.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l101.exe) ----------------- mespsi_plan_6311g ----------------- Structure from the checkpoint file: "mespsi_plan_6311g.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-1.6757799305,-0.8965500748,0.5855896081 P,0,1.6282503033,-1.1303675774,-0.2197720353 C,0,-3.3712412754,-1.5112191826,0.2754710022 C,0,-3.6998907672,-2.4905972983,-0.7052580584 C,0,-5.043433236,-2.8621878261,-0.8829180824 H,0,-5.2916670199,-3.6066490682,-1.6429785065 C,0,-6.0711671974,-2.2828630857,-0.1252598412 C,0,-5.7486193486,-1.3088482064,0.829641956 H,0,-6.5420350357,-0.8448210132,1.4196655367 C,0,-4.4166096733,-0.9196760243,1.045001443 C,0,-2.6669876059,-3.1434539515,-1.6130328483 H,0,-1.9405073051,-2.4012017213,-1.9815171792 C,0,-7.5126422546,-2.724883211,-0.323970022 H,0,-7.7098959926,-3.6486541115,0.248063822 C,0,-4.1350496319,0.1557605744,2.0862746791 H,0,-3.7932022386,1.0840146309,1.6005435457 C,0,-1.63514681,0.8827654736,0.1546317499 C,0,-2.3326635439,1.419040339,-0.9639803768 C,0,-2.3006640768,2.8044285806,-1.1896830012 H,0,-2.8358488678,3.2129532264,-2.0507495675 C,0,-1.5918278391,3.6657961079,-0.3410797283 C,0,-0.9081881974,3.135713154,0.7591803198 H,0,-0.3440639079,3.7973007877,1.4177086366 C,0,-0.9310190043,1.7601700595,1.0253372283 C,0,-3.1273253004,0.5570338292,-1.9316323821 H,0,-4.0945006621,0.2651573919,-1.4944905928 C,0,-1.5609251658,5.1562741747,-0.6362786021 H,0,-2.5828459028,5.5475780818,-0.7748866863 C,0,-0.2351701456,1.2404792428,2.2717997415 H,0,0.4442228411,0.4144437071,2.022976874 C,0,3.2881445055,-1.7063110729,0.2918032949 C,0,3.5683651885,-2.3307134542,1.5398421073 C,0,4.8904234351,-2.7030266879,1.8420780428 H,0,5.1025128485,-3.174316048,2.8044191008 C,0,5.9422757698,-2.4615929628,0.9486173711 C,0,5.6677999694,-1.8325414494,-0.2746941887 H,0,6.4809310209,-1.6314994109,-0.9759104293 C,0,4.359731666,-1.4583477913,-0.6183021561 C,0,2.5090234932,-2.5907354147,2.601629707 H,0,1.8281085195,-1.7295740439,2.6982275885 C,0,7.360291258,-2.8946394922,1.2869411752 H,0,7.5896993942,-3.8598507585,0.8019736225 C,0,4.1307431747,-0.7656769361,-1.9554453995 H,0,3.8466237058,0.2878513774,-1.8014103233 C,0,1.6938865838,0.691500758,-0.3925587422 C,0,2.4318873428,1.522191497,0.4966727922 C,0,2.4823985217,2.9047700462,0.2574660614 H,0,3.0486011724,3.5402766329,0.943248894 C,0,1.8166243533,3.4814842043,-0.8328057643 C,0,1.0926684941,2.6618616626,-1.7063204727 H,0,0.561489067,3.1037661334,-2.5502188067 C,0,1.0332167171,1.275911413,-1.5086838811 C,0,3.1843095597,0.9788170349,1.7006555383 H,0,4.1289552709,0.5050837318,1.3925517718 C,0,1.875303253,4.9857774124,-1.0408411953 H,0,1.3270134272,5.5044491234,-0.2366939181 C,0,0.2962875309,0.4190379827,-2.5239157244 H,0,-0.4273452643,-0.2397060365,-2.0256286243 Si,0,-0.0641565887,-2.3696832651,0.4119981336 H,0,1.4195591605,5.2688339642,-2.0027897679 H,0,2.9195635175,5.3407514716,-1.0278614951 H,0,5.0456749046,-0.8066370637,-2.5677258929 H,0,3.3066391862,-1.2507823246,-2.5060033145 H,0,7.4847624009,-3.0192819779,2.3747795383 H,0,8.0927451225,-2.1519588751,0.9302787169 H,0,1.8926649133,-3.4657538655,2.3393067379 H,0,2.987654193,-2.7813441535,3.5761312661 H,0,0.352564127,2.0419908913,2.7447377692 H,0,-0.9831885636,0.8599361909,2.9892692736 H,0,-1.0802952701,5.7109831365,0.1849760889 H,0,-0.9911102488,5.3510909716,-1.5602191353 H,0,-3.3077059685,1.1109505059,-2.8675048846 H,0,-2.5857282993,-0.3685439287,-2.1678865457 H,0,-0.2486459128,1.0548816397,-3.2382471883 H,0,1.0139398538,-0.2175414229,-3.0705954191 H,0,3.4049953779,1.7964503726,2.4063443485 H,0,2.5923669019,0.2137934389,2.2204664536 H,0,-2.0973527957,-3.9160569509,-1.0717681958 H,0,-3.1649147027,-3.617320357,-2.474765082 H,0,-5.044436466,0.3683269541,2.6706391749 H,0,-3.3341011574,-0.1701767412,2.7717457792 H,0,-7.7159695423,-2.9333376568,-1.3872973105 H,0,-8.21362427,-1.949370834,0.0245607471 Recover connectivity data from disk. NAtoms= 83 NQM= 83 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 31 12 12 12 1 12 12 1 12 AtmWgt= 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 0 0 1 0 0 1 0 AtZEff= -12.9400000 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 15.0000000 15.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 1 12 1 12 12 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 0 1 0 1 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 12 12 1 12 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 0 1 0 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 1 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 1 0 0 1 0 0 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 12 1 12 12 12 1 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 0 0 1 0 0 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 12 1 12 1 12 1 28 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 27.9769284 1.0078250 NucSpn= 1 0 0 1 0 1 0 1 0 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -12.2500000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 14.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 81 82 83 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Jul 4 09:30:58 2016, MaxMem= 2147483648 cpu: 87.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.8299 estimate D2E/DX2 ! ! R2 R(1,17) 1.8312 estimate D2E/DX2 ! ! R3 R(1,59) 2.1903 estimate D2E/DX2 ! ! R4 R(2,31) 1.8299 estimate D2E/DX2 ! ! R5 R(2,45) 1.8312 estimate D2E/DX2 ! ! R6 R(2,59) 2.1907 estimate D2E/DX2 ! ! R7 R(3,4) 1.4244 estimate D2E/DX2 ! ! R8 R(3,10) 1.4265 estimate D2E/DX2 ! ! R9 R(4,5) 1.4053 estimate D2E/DX2 ! ! R10 R(4,11) 1.5222 estimate D2E/DX2 ! ! R11 R(5,6) 1.0925 estimate D2E/DX2 ! ! R12 R(5,7) 1.4021 estimate D2E/DX2 ! ! R13 R(7,8) 1.4016 estimate D2E/DX2 ! ! R14 R(7,13) 1.5208 estimate D2E/DX2 ! ! R15 R(8,9) 1.0922 estimate D2E/DX2 ! ! R16 R(8,10) 1.4043 estimate D2E/DX2 ! ! R17 R(10,15) 1.5232 estimate D2E/DX2 ! ! R18 R(11,12) 1.102 estimate D2E/DX2 ! ! R19 R(11,78) 1.102 estimate D2E/DX2 ! ! R20 R(11,79) 1.1023 estimate D2E/DX2 ! ! R21 R(13,14) 1.1043 estimate D2E/DX2 ! ! R22 R(13,82) 1.1025 estimate D2E/DX2 ! ! R23 R(13,83) 1.1019 estimate D2E/DX2 ! ! R24 R(15,16) 1.102 estimate D2E/DX2 ! ! R25 R(15,80) 1.1017 estimate D2E/DX2 ! ! R26 R(15,81) 1.1035 estimate D2E/DX2 ! ! R27 R(17,18) 1.4232 estimate D2E/DX2 ! ! R28 R(17,24) 1.4226 estimate D2E/DX2 ! ! R29 R(18,19) 1.404 estimate D2E/DX2 ! ! R30 R(18,25) 1.5202 estimate D2E/DX2 ! ! R31 R(19,20) 1.093 estimate D2E/DX2 ! ! R32 R(19,21) 1.4016 estimate D2E/DX2 ! ! R33 R(21,22) 1.3996 estimate D2E/DX2 ! ! R34 R(21,27) 1.5197 estimate D2E/DX2 ! ! R35 R(22,23) 1.0907 estimate D2E/DX2 ! ! R36 R(22,24) 1.4012 estimate D2E/DX2 ! ! R37 R(24,29) 1.5192 estimate D2E/DX2 ! ! R38 R(25,26) 1.1008 estimate D2E/DX2 ! ! R39 R(25,72) 1.1024 estimate D2E/DX2 ! ! R40 R(25,73) 1.0981 estimate D2E/DX2 ! ! R41 R(27,28) 1.103 estimate D2E/DX2 ! ! R42 R(27,70) 1.1014 estimate D2E/DX2 ! ! R43 R(27,71) 1.1029 estimate D2E/DX2 ! ! R44 R(29,30) 1.0981 estimate D2E/DX2 ! ! R45 R(29,68) 1.1007 estimate D2E/DX2 ! ! R46 R(29,69) 1.1041 estimate D2E/DX2 ! ! R47 R(31,32) 1.4234 estimate D2E/DX2 ! ! R48 R(31,38) 1.4276 estimate D2E/DX2 ! ! R49 R(32,33) 1.4063 estimate D2E/DX2 ! ! R50 R(32,39) 1.5222 estimate D2E/DX2 ! ! R51 R(33,34) 1.0923 estimate D2E/DX2 ! ! R52 R(33,35) 1.4011 estimate D2E/DX2 ! ! R53 R(35,36) 1.4027 estimate D2E/DX2 ! ! R54 R(35,41) 1.5208 estimate D2E/DX2 ! ! R55 R(36,37) 1.0924 estimate D2E/DX2 ! ! R56 R(36,38) 1.4033 estimate D2E/DX2 ! ! R57 R(38,43) 1.5232 estimate D2E/DX2 ! ! R58 R(39,40) 1.1021 estimate D2E/DX2 ! ! R59 R(39,66) 1.102 estimate D2E/DX2 ! ! R60 R(39,67) 1.1023 estimate D2E/DX2 ! ! R61 R(41,42) 1.1043 estimate D2E/DX2 ! ! R62 R(41,64) 1.102 estimate D2E/DX2 ! ! R63 R(41,65) 1.1024 estimate D2E/DX2 ! ! R64 R(43,44) 1.102 estimate D2E/DX2 ! ! R65 R(43,62) 1.1017 estimate D2E/DX2 ! ! R66 R(43,63) 1.1034 estimate D2E/DX2 ! ! R67 R(45,46) 1.4232 estimate D2E/DX2 ! ! R68 R(45,52) 1.4226 estimate D2E/DX2 ! ! R69 R(46,47) 1.404 estimate D2E/DX2 ! ! R70 R(46,53) 1.5202 estimate D2E/DX2 ! ! R71 R(47,48) 1.093 estimate D2E/DX2 ! ! R72 R(47,49) 1.4016 estimate D2E/DX2 ! ! R73 R(49,50) 1.3996 estimate D2E/DX2 ! ! R74 R(49,55) 1.5197 estimate D2E/DX2 ! ! R75 R(50,51) 1.0907 estimate D2E/DX2 ! ! R76 R(50,52) 1.4012 estimate D2E/DX2 ! ! R77 R(52,57) 1.5192 estimate D2E/DX2 ! ! R78 R(53,54) 1.1008 estimate D2E/DX2 ! ! R79 R(53,76) 1.1024 estimate D2E/DX2 ! ! R80 R(53,77) 1.0981 estimate D2E/DX2 ! ! R81 R(55,56) 1.1029 estimate D2E/DX2 ! ! R82 R(55,60) 1.1014 estimate D2E/DX2 ! ! R83 R(55,61) 1.103 estimate D2E/DX2 ! ! R84 R(57,58) 1.0981 estimate D2E/DX2 ! ! R85 R(57,74) 1.1007 estimate D2E/DX2 ! ! R86 R(57,75) 1.1041 estimate D2E/DX2 ! ! A1 A(3,1,17) 107.8819 estimate D2E/DX2 ! ! A2 A(3,1,59) 116.2559 estimate D2E/DX2 ! ! A3 A(17,1,59) 128.2082 estimate D2E/DX2 ! ! A4 A(31,2,45) 107.8781 estimate D2E/DX2 ! ! A5 A(31,2,59) 116.2366 estimate D2E/DX2 ! ! A6 A(45,2,59) 128.15 estimate D2E/DX2 ! ! A7 A(1,3,4) 124.1528 estimate D2E/DX2 ! ! A8 A(1,3,10) 116.6323 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.1734 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.304 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.2924 estimate D2E/DX2 ! ! A12 A(5,4,11) 117.3836 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.0378 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.5491 estimate D2E/DX2 ! ! A15 A(6,5,7) 119.4031 estimate D2E/DX2 ! ! A16 A(5,7,8) 119.1167 estimate D2E/DX2 ! ! A17 A(5,7,13) 120.27 estimate D2E/DX2 ! ! A18 A(8,7,13) 120.6056 estimate D2E/DX2 ! ! A19 A(7,8,9) 119.7418 estimate D2E/DX2 ! ! A20 A(7,8,10) 121.0197 estimate D2E/DX2 ! ! A21 A(9,8,10) 119.2382 estimate D2E/DX2 ! ! A22 A(3,10,8) 119.8311 estimate D2E/DX2 ! ! A23 A(3,10,15) 121.7425 estimate D2E/DX2 ! ! A24 A(8,10,15) 118.4137 estimate D2E/DX2 ! ! A25 A(4,11,12) 110.9678 estimate D2E/DX2 ! ! A26 A(4,11,78) 111.0103 estimate D2E/DX2 ! ! A27 A(4,11,79) 110.1245 estimate D2E/DX2 ! ! A28 A(12,11,78) 107.1985 estimate D2E/DX2 ! ! A29 A(12,11,79) 109.0217 estimate D2E/DX2 ! ! A30 A(78,11,79) 108.4262 estimate D2E/DX2 ! ! A31 A(7,13,14) 110.1675 estimate D2E/DX2 ! ! A32 A(7,13,82) 110.8421 estimate D2E/DX2 ! ! A33 A(7,13,83) 110.9213 estimate D2E/DX2 ! ! A34 A(14,13,82) 107.9688 estimate D2E/DX2 ! ! A35 A(14,13,83) 108.1346 estimate D2E/DX2 ! ! A36 A(82,13,83) 108.7115 estimate D2E/DX2 ! ! A37 A(10,15,16) 110.5328 estimate D2E/DX2 ! ! A38 A(10,15,80) 110.2589 estimate D2E/DX2 ! ! A39 A(10,15,81) 110.5049 estimate D2E/DX2 ! ! A40 A(16,15,80) 109.107 estimate D2E/DX2 ! ! A41 A(16,15,81) 107.3043 estimate D2E/DX2 ! ! A42 A(80,15,81) 109.0657 estimate D2E/DX2 ! ! A43 A(1,17,18) 122.7 estimate D2E/DX2 ! ! A44 A(1,17,24) 117.7897 estimate D2E/DX2 ! ! A45 A(18,17,24) 119.4232 estimate D2E/DX2 ! ! A46 A(17,18,19) 119.1436 estimate D2E/DX2 ! ! A47 A(17,18,25) 122.8784 estimate D2E/DX2 ! ! A48 A(19,18,25) 117.9766 estimate D2E/DX2 ! ! A49 A(18,19,20) 118.9645 estimate D2E/DX2 ! ! A50 A(18,19,21) 121.3723 estimate D2E/DX2 ! ! A51 A(20,19,21) 119.6618 estimate D2E/DX2 ! ! A52 A(19,21,22) 119.355 estimate D2E/DX2 ! ! A53 A(19,21,27) 119.696 estimate D2E/DX2 ! ! A54 A(22,21,27) 120.9444 estimate D2E/DX2 ! ! A55 A(21,22,23) 119.8373 estimate D2E/DX2 ! ! A56 A(21,22,24) 120.8737 estimate D2E/DX2 ! ! A57 A(23,22,24) 119.288 estimate D2E/DX2 ! ! A58 A(17,24,22) 119.819 estimate D2E/DX2 ! ! A59 A(17,24,29) 121.1917 estimate D2E/DX2 ! ! A60 A(22,24,29) 118.9594 estimate D2E/DX2 ! ! A61 A(18,25,26) 110.9082 estimate D2E/DX2 ! ! A62 A(18,25,72) 109.9385 estimate D2E/DX2 ! ! A63 A(18,25,73) 110.9212 estimate D2E/DX2 ! ! A64 A(26,25,72) 109.0629 estimate D2E/DX2 ! ! A65 A(26,25,73) 107.1751 estimate D2E/DX2 ! ! A66 A(72,25,73) 108.7587 estimate D2E/DX2 ! ! A67 A(21,27,28) 110.7012 estimate D2E/DX2 ! ! A68 A(21,27,70) 110.9753 estimate D2E/DX2 ! ! A69 A(21,27,71) 110.2722 estimate D2E/DX2 ! ! A70 A(28,27,70) 108.6215 estimate D2E/DX2 ! ! A71 A(28,27,71) 108.1037 estimate D2E/DX2 ! ! A72 A(70,27,71) 108.0734 estimate D2E/DX2 ! ! A73 A(24,29,30) 110.7813 estimate D2E/DX2 ! ! A74 A(24,29,68) 110.3658 estimate D2E/DX2 ! ! A75 A(24,29,69) 109.922 estimate D2E/DX2 ! ! A76 A(30,29,68) 108.3469 estimate D2E/DX2 ! ! A77 A(30,29,69) 107.8864 estimate D2E/DX2 ! ! A78 A(68,29,69) 109.4824 estimate D2E/DX2 ! ! A79 A(2,31,32) 124.1779 estimate D2E/DX2 ! ! A80 A(2,31,38) 116.6142 estimate D2E/DX2 ! ! A81 A(32,31,38) 119.1693 estimate D2E/DX2 ! ! A82 A(31,32,33) 119.317 estimate D2E/DX2 ! ! A83 A(31,32,39) 123.3343 estimate D2E/DX2 ! ! A84 A(33,32,39) 117.3277 estimate D2E/DX2 ! ! A85 A(32,33,34) 119.0833 estimate D2E/DX2 ! ! A86 A(32,33,35) 121.54 estimate D2E/DX2 ! ! A87 A(34,33,35) 119.3666 estimate D2E/DX2 ! ! A88 A(33,35,36) 119.1127 estimate D2E/DX2 ! ! A89 A(33,35,41) 120.6032 estimate D2E/DX2 ! ! A90 A(36,35,41) 120.2767 estimate D2E/DX2 ! ! A91 A(35,36,37) 119.7822 estimate D2E/DX2 ! ! A92 A(35,36,38) 121.0338 estimate D2E/DX2 ! ! A93 A(37,36,38) 119.1838 estimate D2E/DX2 ! ! A94 A(31,38,36) 119.8202 estimate D2E/DX2 ! ! A95 A(31,38,43) 121.7201 estimate D2E/DX2 ! ! A96 A(36,38,43) 118.4473 estimate D2E/DX2 ! ! A97 A(32,39,40) 110.9547 estimate D2E/DX2 ! ! A98 A(32,39,66) 111.0282 estimate D2E/DX2 ! ! A99 A(32,39,67) 110.1216 estimate D2E/DX2 ! ! A100 A(40,39,66) 107.2027 estimate D2E/DX2 ! ! A101 A(40,39,67) 109.0204 estimate D2E/DX2 ! ! A102 A(66,39,67) 108.4214 estimate D2E/DX2 ! ! A103 A(35,41,42) 110.1754 estimate D2E/DX2 ! ! A104 A(35,41,64) 110.9241 estimate D2E/DX2 ! ! A105 A(35,41,65) 110.8371 estimate D2E/DX2 ! ! A106 A(42,41,64) 108.1313 estimate D2E/DX2 ! ! A107 A(42,41,65) 107.9831 estimate D2E/DX2 ! ! A108 A(64,41,65) 108.6948 estimate D2E/DX2 ! ! A109 A(38,43,44) 110.5364 estimate D2E/DX2 ! ! A110 A(38,43,62) 110.2506 estimate D2E/DX2 ! ! A111 A(38,43,63) 110.5089 estimate D2E/DX2 ! ! A112 A(44,43,62) 109.1083 estimate D2E/DX2 ! ! A113 A(44,43,63) 107.3065 estimate D2E/DX2 ! ! A114 A(62,43,63) 109.063 estimate D2E/DX2 ! ! A115 A(2,45,46) 122.7067 estimate D2E/DX2 ! ! A116 A(2,45,52) 117.781 estimate D2E/DX2 ! ! A117 A(46,45,52) 119.4236 estimate D2E/DX2 ! ! A118 A(45,46,47) 119.142 estimate D2E/DX2 ! ! A119 A(45,46,53) 122.8804 estimate D2E/DX2 ! ! A120 A(47,46,53) 117.9763 estimate D2E/DX2 ! ! A121 A(46,47,48) 118.9646 estimate D2E/DX2 ! ! A122 A(46,47,49) 121.3734 estimate D2E/DX2 ! ! A123 A(48,47,49) 119.6606 estimate D2E/DX2 ! ! A124 A(47,49,50) 119.3548 estimate D2E/DX2 ! ! A125 A(47,49,55) 119.6974 estimate D2E/DX2 ! ! A126 A(50,49,55) 120.9434 estimate D2E/DX2 ! ! A127 A(49,50,51) 119.8373 estimate D2E/DX2 ! ! A128 A(49,50,52) 120.873 estimate D2E/DX2 ! ! A129 A(51,50,52) 119.2887 estimate D2E/DX2 ! ! A130 A(45,52,50) 119.8204 estimate D2E/DX2 ! ! A131 A(45,52,57) 121.1896 estimate D2E/DX2 ! ! A132 A(50,52,57) 118.9601 estimate D2E/DX2 ! ! A133 A(46,53,54) 110.9101 estimate D2E/DX2 ! ! A134 A(46,53,76) 109.9361 estimate D2E/DX2 ! ! A135 A(46,53,77) 110.9231 estimate D2E/DX2 ! ! A136 A(54,53,76) 109.0615 estimate D2E/DX2 ! ! A137 A(54,53,77) 107.1736 estimate D2E/DX2 ! ! A138 A(76,53,77) 108.7602 estimate D2E/DX2 ! ! A139 A(49,55,56) 110.2739 estimate D2E/DX2 ! ! A140 A(49,55,60) 110.9744 estimate D2E/DX2 ! ! A141 A(49,55,61) 110.701 estimate D2E/DX2 ! ! A142 A(56,55,60) 108.0735 estimate D2E/DX2 ! ! A143 A(56,55,61) 108.1037 estimate D2E/DX2 ! ! A144 A(60,55,61) 108.6207 estimate D2E/DX2 ! ! A145 A(52,57,58) 110.7791 estimate D2E/DX2 ! ! A146 A(52,57,74) 110.3663 estimate D2E/DX2 ! ! A147 A(52,57,75) 109.9239 estimate D2E/DX2 ! ! A148 A(58,57,74) 108.3473 estimate D2E/DX2 ! ! A149 A(58,57,75) 107.8858 estimate D2E/DX2 ! ! A150 A(74,57,75) 109.4824 estimate D2E/DX2 ! ! A151 A(1,59,2) 102.1693 estimate D2E/DX2 ! ! D1 D(17,1,3,4) 115.4773 estimate D2E/DX2 ! ! D2 D(17,1,3,10) -62.1549 estimate D2E/DX2 ! ! D3 D(59,1,3,4) -36.6314 estimate D2E/DX2 ! ! D4 D(59,1,3,10) 145.7364 estimate D2E/DX2 ! ! D5 D(3,1,17,18) -38.5159 estimate D2E/DX2 ! ! D6 D(3,1,17,24) 138.0672 estimate D2E/DX2 ! ! D7 D(59,1,17,18) 109.2139 estimate D2E/DX2 ! ! D8 D(59,1,17,24) -74.2029 estimate D2E/DX2 ! ! D9 D(3,1,59,2) 150.5861 estimate D2E/DX2 ! ! D10 D(17,1,59,2) 5.0978 estimate D2E/DX2 ! ! D11 D(45,2,31,32) 115.5559 estimate D2E/DX2 ! ! D12 D(45,2,31,38) -62.158 estimate D2E/DX2 ! ! D13 D(59,2,31,32) -36.4008 estimate D2E/DX2 ! ! D14 D(59,2,31,38) 145.8853 estimate D2E/DX2 ! ! D15 D(31,2,45,46) -38.4429 estimate D2E/DX2 ! ! D16 D(31,2,45,52) 138.1084 estimate D2E/DX2 ! ! D17 D(59,2,45,46) 109.1285 estimate D2E/DX2 ! ! D18 D(59,2,45,52) -74.3203 estimate D2E/DX2 ! ! D19 D(31,2,59,1) 150.5798 estimate D2E/DX2 ! ! D20 D(45,2,59,1) 5.2584 estimate D2E/DX2 ! ! D21 D(1,3,4,5) -178.2448 estimate D2E/DX2 ! ! D22 D(1,3,4,11) 0.0832 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -0.6689 estimate D2E/DX2 ! ! D24 D(10,3,4,11) 177.6591 estimate D2E/DX2 ! ! D25 D(1,3,10,8) 177.86 estimate D2E/DX2 ! ! D26 D(1,3,10,15) -0.8182 estimate D2E/DX2 ! ! D27 D(4,3,10,8) 0.1042 estimate D2E/DX2 ! ! D28 D(4,3,10,15) -178.5741 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 179.4126 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 0.5717 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 0.9865 estimate D2E/DX2 ! ! D32 D(11,4,5,7) -177.8544 estimate D2E/DX2 ! ! D33 D(3,4,11,12) -41.8521 estimate D2E/DX2 ! ! D34 D(3,4,11,78) 77.2512 estimate D2E/DX2 ! ! D35 D(3,4,11,79) -162.6598 estimate D2E/DX2 ! ! D36 D(5,4,11,12) 136.5059 estimate D2E/DX2 ! ! D37 D(5,4,11,78) -104.3909 estimate D2E/DX2 ! ! D38 D(5,4,11,79) 15.6982 estimate D2E/DX2 ! ! D39 D(4,5,7,8) 0.1061 estimate D2E/DX2 ! ! D40 D(4,5,7,13) -178.8922 estimate D2E/DX2 ! ! D41 D(6,5,7,8) -178.7307 estimate D2E/DX2 ! ! D42 D(6,5,7,13) 2.2711 estimate D2E/DX2 ! ! D43 D(5,7,8,9) 179.4895 estimate D2E/DX2 ! ! D44 D(5,7,8,10) -0.6907 estimate D2E/DX2 ! ! D45 D(13,7,8,9) -1.5157 estimate D2E/DX2 ! ! D46 D(13,7,8,10) 178.3041 estimate D2E/DX2 ! ! D47 D(5,7,13,14) 82.3032 estimate D2E/DX2 ! ! D48 D(5,7,13,82) -37.1351 estimate D2E/DX2 ! ! D49 D(5,7,13,83) -158.0011 estimate D2E/DX2 ! ! D50 D(8,7,13,14) -96.68 estimate D2E/DX2 ! ! D51 D(8,7,13,82) 143.8817 estimate D2E/DX2 ! ! D52 D(8,7,13,83) 23.0157 estimate D2E/DX2 ! ! D53 D(7,8,10,3) 0.5839 estimate D2E/DX2 ! ! D54 D(7,8,10,15) 179.3059 estimate D2E/DX2 ! ! D55 D(9,8,10,3) -179.5953 estimate D2E/DX2 ! ! D56 D(9,8,10,15) -0.8733 estimate D2E/DX2 ! ! D57 D(3,10,15,16) 67.8455 estimate D2E/DX2 ! ! D58 D(3,10,15,80) -171.4355 estimate D2E/DX2 ! ! D59 D(3,10,15,81) -50.7863 estimate D2E/DX2 ! ! D60 D(8,10,15,16) -110.8508 estimate D2E/DX2 ! ! D61 D(8,10,15,80) 9.8682 estimate D2E/DX2 ! ! D62 D(8,10,15,81) 130.5174 estimate D2E/DX2 ! ! D63 D(1,17,18,19) 177.0568 estimate D2E/DX2 ! ! D64 D(1,17,18,25) -2.5042 estimate D2E/DX2 ! ! D65 D(24,17,18,19) 0.5273 estimate D2E/DX2 ! ! D66 D(24,17,18,25) -179.0337 estimate D2E/DX2 ! ! D67 D(1,17,24,22) -177.9934 estimate D2E/DX2 ! ! D68 D(1,17,24,29) 0.0008 estimate D2E/DX2 ! ! D69 D(18,17,24,22) -1.2944 estimate D2E/DX2 ! ! D70 D(18,17,24,29) 176.6998 estimate D2E/DX2 ! ! D71 D(17,18,19,20) 179.8864 estimate D2E/DX2 ! ! D72 D(17,18,19,21) 0.3199 estimate D2E/DX2 ! ! D73 D(25,18,19,20) -0.5311 estimate D2E/DX2 ! ! D74 D(25,18,19,21) 179.9025 estimate D2E/DX2 ! ! D75 D(17,18,25,26) 77.0994 estimate D2E/DX2 ! ! D76 D(17,18,25,72) -162.2032 estimate D2E/DX2 ! ! D77 D(17,18,25,73) -41.8778 estimate D2E/DX2 ! ! D78 D(19,18,25,26) -102.4664 estimate D2E/DX2 ! ! D79 D(19,18,25,72) 18.2309 estimate D2E/DX2 ! ! D80 D(19,18,25,73) 138.5563 estimate D2E/DX2 ! ! D81 D(18,19,21,22) -0.4002 estimate D2E/DX2 ! ! D82 D(18,19,21,27) 178.8334 estimate D2E/DX2 ! ! D83 D(20,19,21,22) -179.9637 estimate D2E/DX2 ! ! D84 D(20,19,21,27) -0.7301 estimate D2E/DX2 ! ! D85 D(19,21,22,23) 179.2557 estimate D2E/DX2 ! ! D86 D(19,21,22,24) -0.3861 estimate D2E/DX2 ! ! D87 D(27,21,22,23) 0.032 estimate D2E/DX2 ! ! D88 D(27,21,22,24) -179.6099 estimate D2E/DX2 ! ! D89 D(19,21,27,28) 51.8697 estimate D2E/DX2 ! ! D90 D(19,21,27,70) 172.5637 estimate D2E/DX2 ! ! D91 D(19,21,27,71) -67.7143 estimate D2E/DX2 ! ! D92 D(22,21,27,28) -128.9091 estimate D2E/DX2 ! ! D93 D(22,21,27,70) -8.2152 estimate D2E/DX2 ! ! D94 D(22,21,27,71) 111.5068 estimate D2E/DX2 ! ! D95 D(21,22,24,17) 1.2326 estimate D2E/DX2 ! ! D96 D(21,22,24,29) -176.8064 estimate D2E/DX2 ! ! D97 D(23,22,24,17) -178.4112 estimate D2E/DX2 ! ! D98 D(23,22,24,29) 3.5498 estimate D2E/DX2 ! ! D99 D(17,24,29,30) 53.1038 estimate D2E/DX2 ! ! D100 D(17,24,29,68) 173.1035 estimate D2E/DX2 ! ! D101 D(17,24,29,69) -66.0366 estimate D2E/DX2 ! ! D102 D(22,24,29,30) -128.8851 estimate D2E/DX2 ! ! D103 D(22,24,29,68) -8.8854 estimate D2E/DX2 ! ! D104 D(22,24,29,69) 111.9746 estimate D2E/DX2 ! ! D105 D(2,31,32,33) -178.3833 estimate D2E/DX2 ! ! D106 D(2,31,32,39) -0.0974 estimate D2E/DX2 ! ! D107 D(38,31,32,33) -0.7241 estimate D2E/DX2 ! ! D108 D(38,31,32,39) 177.5619 estimate D2E/DX2 ! ! D109 D(2,31,38,36) 177.9283 estimate D2E/DX2 ! ! D110 D(2,31,38,43) -0.7662 estimate D2E/DX2 ! ! D111 D(32,31,38,36) 0.0942 estimate D2E/DX2 ! ! D112 D(32,31,38,43) -178.6002 estimate D2E/DX2 ! ! D113 D(31,32,33,34) 179.49 estimate D2E/DX2 ! ! D114 D(31,32,33,35) 0.6552 estimate D2E/DX2 ! ! D115 D(39,32,33,34) 1.102 estimate D2E/DX2 ! ! D116 D(39,32,33,35) -177.7329 estimate D2E/DX2 ! ! D117 D(31,32,39,40) -41.5293 estimate D2E/DX2 ! ! D118 D(31,32,39,66) 77.5824 estimate D2E/DX2 ! ! D119 D(31,32,39,67) -162.3248 estimate D2E/DX2 ! ! D120 D(33,32,39,40) 136.7884 estimate D2E/DX2 ! ! D121 D(33,32,39,66) -104.0999 estimate D2E/DX2 ! ! D122 D(33,32,39,67) 15.9929 estimate D2E/DX2 ! ! D123 D(32,33,35,36) 0.0614 estimate D2E/DX2 ! ! D124 D(32,33,35,41) -178.9449 estimate D2E/DX2 ! ! D125 D(34,33,35,36) -178.7702 estimate D2E/DX2 ! ! D126 D(34,33,35,41) 2.2235 estimate D2E/DX2 ! ! D127 D(33,35,36,37) 179.4932 estimate D2E/DX2 ! ! D128 D(33,35,36,38) -0.7136 estimate D2E/DX2 ! ! D129 D(41,35,36,37) -1.4972 estimate D2E/DX2 ! ! D130 D(41,35,36,38) 178.2961 estimate D2E/DX2 ! ! D131 D(33,35,41,42) 97.8126 estimate D2E/DX2 ! ! D132 D(33,35,41,64) -21.8859 estimate D2E/DX2 ! ! D133 D(33,35,41,65) -142.7293 estimate D2E/DX2 ! ! D134 D(36,35,41,42) -81.1821 estimate D2E/DX2 ! ! D135 D(36,35,41,64) 159.1194 estimate D2E/DX2 ! ! D136 D(36,35,41,65) 38.276 estimate D2E/DX2 ! ! D137 D(35,36,38,31) 0.6335 estimate D2E/DX2 ! ! D138 D(35,36,38,43) 179.3705 estimate D2E/DX2 ! ! D139 D(37,36,38,31) -179.572 estimate D2E/DX2 ! ! D140 D(37,36,38,43) -0.835 estimate D2E/DX2 ! ! D141 D(31,38,43,44) 67.7963 estimate D2E/DX2 ! ! D142 D(31,38,43,62) -171.4862 estimate D2E/DX2 ! ! D143 D(31,38,43,63) -50.8431 estimate D2E/DX2 ! ! D144 D(36,38,43,44) -110.9156 estimate D2E/DX2 ! ! D145 D(36,38,43,62) 9.802 estimate D2E/DX2 ! ! D146 D(36,38,43,63) 130.4451 estimate D2E/DX2 ! ! D147 D(2,45,46,47) 177.0016 estimate D2E/DX2 ! ! D148 D(2,45,46,53) -2.5628 estimate D2E/DX2 ! ! D149 D(52,45,46,47) 0.5048 estimate D2E/DX2 ! ! D150 D(52,45,46,53) -179.0597 estimate D2E/DX2 ! ! D151 D(2,45,52,50) -177.9422 estimate D2E/DX2 ! ! D152 D(2,45,52,57) 0.049 estimate D2E/DX2 ! ! D153 D(46,45,52,50) -1.2738 estimate D2E/DX2 ! ! D154 D(46,45,52,57) 176.7174 estimate D2E/DX2 ! ! D155 D(45,46,47,48) 179.8944 estimate D2E/DX2 ! ! D156 D(45,46,47,49) 0.3245 estimate D2E/DX2 ! ! D157 D(53,46,47,48) -0.5198 estimate D2E/DX2 ! ! D158 D(53,46,47,49) 179.9103 estimate D2E/DX2 ! ! D159 D(45,46,53,54) 77.123 estimate D2E/DX2 ! ! D160 D(45,46,53,76) -162.1818 estimate D2E/DX2 ! ! D161 D(45,46,53,77) -41.8549 estimate D2E/DX2 ! ! D162 D(47,46,53,54) -102.4463 estimate D2E/DX2 ! ! D163 D(47,46,53,76) 18.2489 estimate D2E/DX2 ! ! D164 D(47,46,53,77) 138.5758 estimate D2E/DX2 ! ! D165 D(46,47,49,50) -0.3847 estimate D2E/DX2 ! ! D166 D(46,47,49,55) 178.8504 estimate D2E/DX2 ! ! D167 D(48,47,49,50) -179.9517 estimate D2E/DX2 ! ! D168 D(48,47,49,55) -0.7166 estimate D2E/DX2 ! ! D169 D(47,49,50,51) 179.2484 estimate D2E/DX2 ! ! D170 D(47,49,50,52) -0.4036 estimate D2E/DX2 ! ! D171 D(55,49,50,51) 0.0231 estimate D2E/DX2 ! ! D172 D(55,49,50,52) -179.6289 estimate D2E/DX2 ! ! D173 D(47,49,55,56) -67.7007 estimate D2E/DX2 ! ! D174 D(47,49,55,60) 172.5765 estimate D2E/DX2 ! ! D175 D(47,49,55,61) 51.8843 estimate D2E/DX2 ! ! D176 D(50,49,55,56) 111.522 estimate D2E/DX2 ! ! D177 D(50,49,55,60) -8.2008 estimate D2E/DX2 ! ! D178 D(50,49,55,61) -128.893 estimate D2E/DX2 ! ! D179 D(49,50,52,45) 1.232 estimate D2E/DX2 ! ! D180 D(49,50,52,57) -176.804 estimate D2E/DX2 ! ! D181 D(51,50,52,45) -178.4218 estimate D2E/DX2 ! ! D182 D(51,50,52,57) 3.5422 estimate D2E/DX2 ! ! D183 D(45,52,57,58) 53.1082 estimate D2E/DX2 ! ! D184 D(45,52,57,74) 173.1073 estimate D2E/DX2 ! ! D185 D(45,52,57,75) -66.0312 estimate D2E/DX2 ! ! D186 D(50,52,57,58) -128.8836 estimate D2E/DX2 ! ! D187 D(50,52,57,74) -8.8845 estimate D2E/DX2 ! ! D188 D(50,52,57,75) 111.9769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 435 maximum allowed number of steps= 498. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 09:30:58 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.01D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.621998 -0.918650 -0.523216 2 15 0 -1.622095 -0.919112 0.523567 3 6 0 3.323489 -1.522937 -0.225983 4 6 0 3.701470 -2.335757 0.881029 5 6 0 5.047164 -2.712028 1.030288 6 1 0 5.333908 -3.327425 1.886207 7 6 0 6.030312 -2.296399 0.121127 8 6 0 5.660106 -1.484771 -0.959978 9 1 0 6.419051 -1.148202 -1.669683 10 6 0 4.323625 -1.097744 -1.150014 11 6 0 2.722223 -2.798884 1.950493 12 1 0 2.036470 -1.984938 2.236374 13 6 0 7.473873 -2.741484 0.296476 14 1 0 7.614401 -3.752542 -0.124828 15 6 0 3.990158 -0.201628 -2.335705 16 1 0 3.699518 0.803807 -1.990627 17 6 0 1.643359 0.907861 -0.393834 18 6 0 2.426130 1.601153 0.571583 19 6 0 2.434803 3.005125 0.564280 20 1 0 3.035541 3.534628 1.308251 21 6 0 1.684618 3.734610 -0.368246 22 6 0 0.917070 3.050051 -1.317547 23 1 0 0.320771 3.609805 -2.039141 24 6 0 0.896631 1.649360 -1.351090 25 6 0 3.270143 0.888221 1.615739 26 1 0 4.199347 0.499838 1.171384 27 6 0 1.701087 5.253644 -0.324806 28 1 0 2.737036 5.632382 -0.320440 29 6 0 0.106980 0.951214 -2.445164 30 1 0 -0.568360 0.197991 -2.018088 31 6 0 -3.323512 -1.522883 0.224718 32 6 0 -3.700594 -2.336688 -0.880512 33 6 0 -5.046889 -2.714986 -1.029457 34 1 0 -5.333493 -3.332581 -1.883641 35 6 0 -6.029901 -2.298350 -0.122233 36 6 0 -5.660175 -1.483885 0.958269 37 1 0 -6.419102 -1.145866 1.667548 38 6 0 -4.324940 -1.096479 1.148513 39 6 0 -2.722089 -2.799717 -1.950717 40 1 0 -2.034069 -1.986727 -2.234003 41 6 0 -7.475498 -2.739677 -0.290279 42 1 0 -7.688181 -3.604208 0.363025 43 6 0 -3.991564 -0.199133 2.333340 44 1 0 -3.699829 0.805609 1.987283 45 6 0 -1.642762 0.907366 0.393484 46 6 0 -2.425400 1.600742 -0.571986 47 6 0 -2.434308 3.004721 -0.564327 48 1 0 -3.035035 3.534316 -1.308241 49 6 0 -1.684430 3.734118 0.368523 50 6 0 -0.916688 3.049464 1.317598 51 1 0 -0.320531 3.609149 2.039363 52 6 0 -0.896048 1.648777 1.350815 53 6 0 -3.268969 0.887935 -1.616623 54 1 0 -4.198430 0.499584 -1.172787 55 6 0 -1.701445 5.253163 0.325716 56 1 0 -1.200824 5.615354 -0.587789 57 6 0 -0.106236 0.950469 2.444687 58 1 0 0.569204 0.197451 2.017342 59 14 0 -0.000059 -2.294910 -0.001273 60 1 0 -1.175230 5.678000 1.195073 61 1 0 -2.737532 5.631533 0.321731 62 1 0 -4.862547 -0.111408 3.002189 63 1 0 -3.140236 -0.610393 2.902281 64 1 0 -7.677138 -3.038884 -1.331547 65 1 0 -8.168019 -1.927089 -0.015710 66 1 0 -2.104941 -3.636949 -1.586658 67 1 0 -3.270333 -3.134826 -2.846375 68 1 0 -0.497509 1.680300 -3.006011 69 1 0 0.796600 0.435464 -3.136202 70 1 0 1.174887 5.678669 -1.194077 71 1 0 1.200146 5.615248 0.588764 72 1 0 3.524780 1.583819 2.432147 73 1 0 2.729583 0.030756 2.038095 74 1 0 0.498175 1.679496 3.005691 75 1 0 -0.795721 0.434410 3.135636 76 1 0 -3.523156 1.583652 -2.433072 77 1 0 -2.728287 0.030445 -2.038803 78 1 0 2.102677 -3.633369 1.584206 79 1 0 3.269933 -3.138026 2.844953 80 1 0 4.860634 -0.115405 -3.005397 81 1 0 3.137971 -0.612880 -2.903396 82 1 0 7.746467 -2.777003 1.364133 83 1 0 8.162940 -2.055195 -0.221659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1267500 0.0653014 0.0502367 Leave Link 202 at Mon Jul 4 09:30:59 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5271.9033075415 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.2078583024 Hartrees. Nuclear repulsion after empirical dispersion term = 5271.6954492391 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 09:30:59 2016, MaxMem= 2147483648 cpu: 5.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.32D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.08D-06 EigRej= 9.88D-07 NDBF= 5165 NBFD= 5165 NRank= 5117 NBFDU= 5117 S*AI*S= 14.0377246790 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1066 1069 1080 1086 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 09:40:11 2016, MaxMem= 2147483648 cpu: 4270.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 09:40:20 2016, MaxMem= 2147483648 cpu: 66.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 09:40:52 2016, MaxMem= 2147483648 cpu: 234.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2367.89431079847 DIIS: error= 2.45D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2367.89431079847 IErMin= 1 ErrMin= 2.45D-01 ErrMax= 2.45D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D+01 BMatP= 4.73D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.478 Goal= None Shift= 0.000 GapD= 0.478 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.63D-03 MaxDP=3.30D-01 OVMax= 8.39D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-03 CP: 8.35D-01 E= -2368.91342675970 Delta-E= -1.019115961229 Rises=F Damp=T DIIS: error= 1.22D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.91342675970 IErMin= 2 ErrMin= 1.22D-01 ErrMax= 1.22D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D+01 BMatP= 4.73D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.973D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=1.66D-01 DE=-1.02D+00 OVMax= 2.71D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-04 CP: 6.64D-01 2.02D+00 E= -2369.92496713218 Delta-E= -1.011540372486 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92496713218 IErMin= 3 ErrMin= 3.04D-03 ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 1.16D+01 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: 0.119D+00-0.235D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.115D+00-0.227D+00 0.111D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=1.88D-02 DE=-1.01D+00 OVMax= 7.09D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-04 CP: 6.67D-01 2.00D+00 6.06D-01 E= -2369.90573188689 Delta-E= 0.019235245295 Rises=F Damp=F DIIS: error= 3.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.92496713218 IErMin= 3 ErrMin= 3.04D-03 ErrMax= 3.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 7.35D-03 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: 0.151D+00-0.302D+00 0.775D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.854D+00 0.146D+00 Coeff: 0.220D-01-0.439D-01 0.842D+00 0.180D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.04D-02 DE= 1.92D-02 OVMax= 4.24D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.78D-05 CP: 6.64D-01 2.01D+00 9.09D-01 5.29D-01 E= -2369.92714259937 Delta-E= -0.021410712482 Rises=F Damp=F DIIS: error= 9.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92714259937 IErMin= 5 ErrMin= 9.07D-04 ErrMax= 9.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 7.35D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.07D-03 Coeff-Com: 0.378D-01-0.752D-01 0.322D+00 0.101D-02 0.714D+00 Coeff-En: 0.000D+00 0.000D+00 0.233D+00 0.000D+00 0.767D+00 Coeff: 0.374D-01-0.745D-01 0.322D+00 0.999D-03 0.714D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=4.80D-03 DE=-2.14D-02 OVMax= 1.56D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 6.63D-01 2.01D+00 9.77D-01 3.67D-01 9.12D-01 E= -2369.92784247268 Delta-E= -0.000699873312 Rises=F Damp=F DIIS: error= 4.65D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92784247268 IErMin= 6 ErrMin= 4.65D-04 ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 Coeff-Com: 0.118D-01-0.235D-01 0.139D+00-0.342D-01 0.477D+00 0.430D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.145D+00 0.855D+00 Coeff: 0.117D-01-0.233D-01 0.138D+00-0.341D-01 0.475D+00 0.432D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.71D-03 DE=-7.00D-04 OVMax= 9.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 6.63D-01 2.01D+00 9.84D-01 3.92D-01 8.71D-01 CP: 3.48D-01 E= -2369.92801258166 Delta-E= -0.000170108982 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92801258166 IErMin= 7 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.402D-03-0.781D-03 0.290D-01-0.256D-01 0.191D+00 0.335D+00 Coeff-Com: 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.263D+00 Coeff-En: 0.737D+00 Coeff: 0.401D-03-0.779D-03 0.290D-01-0.256D-01 0.190D+00 0.335D+00 Coeff: 0.472D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=9.12D-04 DE=-1.70D-04 OVMax= 4.16D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 6.63D-01 2.01D+00 9.82D-01 3.82D-01 9.19D-01 CP: 5.23D-01 4.72D-01 E= -2369.92806652930 Delta-E= -0.000053947634 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92806652930 IErMin= 8 ErrMin= 7.25D-05 ErrMax= 7.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 4.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.225D-02 0.654D-02-0.155D-01 0.927D-01 0.205D+00 Coeff-Com: 0.343D+00 0.367D+00 Coeff: -0.112D-02 0.225D-02 0.654D-02-0.155D-01 0.927D-01 0.205D+00 Coeff: 0.343D+00 0.367D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.80D-04 DE=-5.39D-05 OVMax= 8.91D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 6.63D-01 2.01D+00 9.81D-01 3.83D-01 9.15D-01 CP: 5.26D-01 5.43D-01 5.12D-01 E= -2369.92807325844 Delta-E= -0.000006729144 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92807325844 IErMin= 9 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 6.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-03 0.177D-02 0.135D-02-0.781D-02 0.435D-01 0.105D+00 Coeff-Com: 0.185D+00 0.243D+00 0.429D+00 Coeff: -0.883D-03 0.177D-02 0.135D-02-0.781D-02 0.435D-01 0.105D+00 Coeff: 0.185D+00 0.243D+00 0.429D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=3.91D-05 DE=-6.73D-06 OVMax= 2.47D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 6.63D-01 2.01D+00 9.81D-01 3.83D-01 9.16D-01 CP: 5.28D-01 5.47D-01 5.10D-01 5.52D-01 E= -2369.92807365480 Delta-E= -0.000000396356 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.92807365480 IErMin=10 ErrMin= 6.52D-06 ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-03 0.975D-03-0.233D-03-0.291D-02 0.153D-01 0.398D-01 Coeff-Com: 0.741D-01 0.108D+00 0.290D+00 0.475D+00 Coeff: -0.487D-03 0.975D-03-0.233D-03-0.291D-02 0.153D-01 0.398D-01 Coeff: 0.741D-01 0.108D+00 0.290D+00 0.475D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=2.34D-05 DE=-3.96D-07 OVMax= 6.91D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.55D-08 CP: 6.63D-01 2.01D+00 9.81D-01 3.83D-01 9.16D-01 CP: 5.29D-01 5.47D-01 5.06D-01 5.88D-01 5.76D-01 E= -2369.92807370544 Delta-E= -0.000000050644 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.92807370544 IErMin=11 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 4.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03 0.422D-03-0.287D-03-0.931D-03 0.472D-02 0.128D-01 Coeff-Com: 0.253D-01 0.394D-01 0.131D+00 0.286D+00 0.502D+00 Coeff: -0.211D-03 0.422D-03-0.287D-03-0.931D-03 0.472D-02 0.128D-01 Coeff: 0.253D-01 0.394D-01 0.131D+00 0.286D+00 0.502D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.54D-08 MaxDP=5.78D-06 DE=-5.06D-08 OVMax= 1.76D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 6.63D-01 2.01D+00 9.81D-01 3.83D-01 9.16D-01 CP: 5.28D-01 5.48D-01 5.10D-01 5.90D-01 6.01D-01 CP: 6.30D-01 E= -2369.92807370902 Delta-E= -0.000000003581 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2369.92807370902 IErMin=12 ErrMin= 5.32D-07 ErrMax= 5.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-04 0.133D-03-0.136D-03-0.209D-03 0.992D-03 0.274D-02 Coeff-Com: 0.587D-02 0.980D-02 0.408D-01 0.110D+00 0.309D+00 0.522D+00 Coeff: -0.663D-04 0.133D-03-0.136D-03-0.209D-03 0.992D-03 0.274D-02 Coeff: 0.587D-02 0.980D-02 0.408D-01 0.110D+00 0.309D+00 0.522D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=3.17D-06 DE=-3.58D-09 OVMax= 7.48D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 6.63D-01 2.01D+00 9.81D-01 3.83D-01 9.16D-01 CP: 5.28D-01 5.48D-01 5.10D-01 5.92D-01 6.05D-01 CP: 6.64D-01 5.84D-01 E= -2369.92807370941 Delta-E= -0.000000000390 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2369.92807370941 IErMin=13 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-04 0.554D-04-0.709D-04-0.630D-04 0.259D-03 0.782D-03 Coeff-Com: 0.182D-02 0.339D-02 0.168D-01 0.501D-01 0.169D+00 0.361D+00 Coeff-Com: 0.397D+00 Coeff: -0.277D-04 0.554D-04-0.709D-04-0.630D-04 0.259D-03 0.782D-03 Coeff: 0.182D-02 0.339D-02 0.168D-01 0.501D-01 0.169D+00 0.361D+00 Coeff: 0.397D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.07D-06 DE=-3.90D-10 OVMax= 4.66D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.96D-09 CP: 6.63D-01 2.01D+00 9.81D-01 3.83D-01 9.16D-01 CP: 5.28D-01 5.48D-01 5.10D-01 5.93D-01 6.09D-01 CP: 6.66D-01 6.22D-01 3.74D-01 E= -2369.92807370952 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2369.92807370952 IErMin=14 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-05 0.163D-04-0.279D-04-0.709D-05-0.181D-05 0.699D-04 Coeff-Com: 0.234D-03 0.722D-03 0.492D-02 0.168D-01 0.684D-01 0.170D+00 Coeff-Com: 0.302D+00 0.437D+00 Coeff: -0.815D-05 0.163D-04-0.279D-04-0.709D-05-0.181D-05 0.699D-04 Coeff: 0.234D-03 0.722D-03 0.492D-02 0.168D-01 0.684D-01 0.170D+00 Coeff: 0.302D+00 0.437D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=8.75D-07 DE=-1.06D-10 OVMax= 2.91D-06 SCF Done: E(RB97D) = -2369.92807371 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0034 KE= 2.362004215462D+03 PE=-1.610253834559D+04 EE= 6.098910607176D+03 Leave Link 502 at Mon Jul 4 09:49:59 2016, MaxMem= 2147483648 cpu: 4033.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.25429 -76.25427 -65.36423 -9.91218 -9.91207 Alpha occ. eigenvalues -- -9.91141 -9.91136 -9.91002 -9.91001 -9.90972 Alpha occ. eigenvalues -- -9.90970 -9.90801 -9.90799 -9.90766 -9.90764 Alpha occ. eigenvalues -- -9.90755 -9.90751 -9.90486 -9.90486 -9.89779 Alpha occ. eigenvalues -- -9.89776 -9.89741 -9.89741 -9.89213 -9.89192 Alpha occ. eigenvalues -- -9.89183 -9.89169 -9.89164 -9.89163 -9.88986 Alpha occ. eigenvalues -- -9.88985 -9.88939 -9.88937 -9.88866 -9.88865 Alpha occ. eigenvalues -- -9.88818 -9.88817 -9.88637 -9.88636 -6.32921 Alpha occ. eigenvalues -- -6.32919 -5.07126 -4.55346 -4.55344 -4.55209 Alpha occ. eigenvalues -- -4.55207 -4.54934 -4.54932 -3.48921 -3.48632 Alpha occ. eigenvalues -- -3.48423 -0.78527 -0.78177 -0.77936 -0.77505 Alpha occ. eigenvalues -- -0.71537 -0.71178 -0.70689 -0.70587 -0.70492 Alpha occ. eigenvalues -- -0.70453 -0.70125 -0.70002 -0.63617 -0.63102 Alpha occ. eigenvalues -- -0.62931 -0.62842 -0.62826 -0.62527 -0.61265 Alpha occ. eigenvalues -- -0.61131 -0.60861 -0.60824 -0.60754 -0.60475 Alpha occ. eigenvalues -- -0.55849 -0.54368 -0.51281 -0.51251 -0.51110 Alpha occ. eigenvalues -- -0.51085 -0.50805 -0.50563 -0.49565 -0.48491 Alpha occ. eigenvalues -- -0.44244 -0.43546 -0.43451 -0.42822 -0.42707 Alpha occ. eigenvalues -- -0.42609 -0.42029 -0.40414 -0.39469 -0.38551 Alpha occ. eigenvalues -- -0.38304 -0.37796 -0.37745 -0.37670 -0.37572 Alpha occ. eigenvalues -- -0.37505 -0.37271 -0.36739 -0.36718 -0.36568 Alpha occ. eigenvalues -- -0.36405 -0.36128 -0.36116 -0.35644 -0.35442 Alpha occ. eigenvalues -- -0.35397 -0.35188 -0.35185 -0.35164 -0.35041 Alpha occ. eigenvalues -- -0.34799 -0.34689 -0.34647 -0.34617 -0.34463 Alpha occ. eigenvalues -- -0.34362 -0.34280 -0.33397 -0.33334 -0.32072 Alpha occ. eigenvalues -- -0.31901 -0.31637 -0.31614 -0.31484 -0.30258 Alpha occ. eigenvalues -- -0.29831 -0.29596 -0.29337 -0.29202 -0.29129 Alpha occ. eigenvalues -- -0.29118 -0.28802 -0.28125 -0.28013 -0.27650 Alpha occ. eigenvalues -- -0.26623 -0.22783 -0.21794 -0.21690 -0.20883 Alpha occ. eigenvalues -- -0.20796 -0.20603 -0.20400 -0.20165 -0.18876 Alpha occ. eigenvalues -- -0.17569 -0.15968 Alpha virt. eigenvalues -- -0.07505 -0.05253 -0.04329 -0.04065 -0.03204 Alpha virt. eigenvalues -- -0.02812 -0.02752 -0.02570 -0.02518 0.00339 Alpha virt. eigenvalues -- 0.00555 0.01590 0.03006 0.03135 0.03972 Alpha virt. eigenvalues -- 0.04149 0.04307 0.04744 0.05145 0.05288 Alpha virt. eigenvalues -- 0.05596 0.05775 0.05927 0.06063 0.06465 Alpha virt. eigenvalues -- 0.06689 0.06786 0.07077 0.07713 0.07818 Alpha virt. eigenvalues -- 0.08132 0.08263 0.08492 0.09305 0.09486 Alpha virt. eigenvalues -- 0.09639 0.09828 0.10140 0.10621 0.10739 Alpha virt. eigenvalues -- 0.10799 0.10995 0.11181 0.11503 0.11903 Alpha virt. eigenvalues -- 0.12147 0.12309 0.12565 0.12887 0.13253 Alpha virt. eigenvalues -- 0.13528 0.13557 0.13805 0.14339 0.14799 Alpha virt. eigenvalues -- 0.15238 0.15310 0.15421 0.15786 0.16672 Alpha virt. eigenvalues -- 0.16811 0.17088 0.17699 0.17749 0.17986 Alpha virt. eigenvalues -- 0.18220 0.18295 0.18509 0.18666 0.18717 Alpha virt. eigenvalues -- 0.19488 0.19827 0.20381 0.20906 0.21200 Alpha virt. eigenvalues -- 0.21384 0.21645 0.22205 0.22482 0.22641 Alpha virt. eigenvalues -- 0.22756 0.23108 0.23620 0.24064 0.24188 Alpha virt. eigenvalues -- 0.24566 0.24761 0.25352 0.25803 0.25907 Alpha virt. eigenvalues -- 0.26193 0.26432 0.26684 0.26912 0.27059 Alpha virt. eigenvalues -- 0.27147 0.27471 0.28231 0.28369 0.28487 Alpha virt. eigenvalues -- 0.28731 0.28989 0.29091 0.29406 0.29499 Alpha virt. eigenvalues -- 0.29649 0.29996 0.30281 0.30448 0.30584 Alpha virt. eigenvalues -- 0.30952 0.31020 0.31491 0.31679 0.31905 Alpha virt. eigenvalues -- 0.32057 0.32060 0.32387 0.32716 0.33097 Alpha virt. eigenvalues -- 0.33154 0.34016 0.34201 0.34776 0.34818 Alpha virt. eigenvalues -- 0.34899 0.35568 0.36045 0.36423 0.36744 Alpha virt. eigenvalues -- 0.37127 0.37844 0.38086 0.38237 0.38727 Alpha virt. eigenvalues -- 0.39231 0.39332 0.39583 0.39643 0.39782 Alpha virt. eigenvalues -- 0.39916 0.39980 0.40870 0.40907 0.41356 Alpha virt. eigenvalues -- 0.41362 0.42101 0.42192 0.42626 0.42730 Alpha virt. eigenvalues -- 0.42886 0.43083 0.43334 0.43544 0.44178 Alpha virt. eigenvalues -- 0.44412 0.44735 0.45128 0.45226 0.45607 Alpha virt. eigenvalues -- 0.45772 0.46329 0.46782 0.46903 0.47168 Alpha virt. eigenvalues -- 0.47556 0.47675 0.47811 0.48058 0.48557 Alpha virt. eigenvalues -- 0.48633 0.49367 0.49494 0.49649 0.49762 Alpha virt. eigenvalues -- 0.49985 0.50100 0.50617 0.50803 0.51089 Alpha virt. eigenvalues -- 0.51273 0.51369 0.51587 0.51676 0.51744 Alpha virt. eigenvalues -- 0.52048 0.52390 0.52517 0.52646 0.52872 Alpha virt. eigenvalues -- 0.53060 0.53195 0.53451 0.54181 0.54225 Alpha virt. eigenvalues -- 0.54456 0.54764 0.55108 0.55220 0.55412 Alpha virt. eigenvalues -- 0.55430 0.55724 0.55983 0.56141 0.56525 Alpha virt. eigenvalues -- 0.56862 0.56888 0.57050 0.57477 0.57555 Alpha virt. eigenvalues -- 0.57723 0.57940 0.58264 0.58755 0.59050 Alpha virt. eigenvalues -- 0.59198 0.59424 0.59609 0.59985 0.60126 Alpha virt. eigenvalues -- 0.60184 0.60558 0.60795 0.60882 0.61321 Alpha virt. eigenvalues -- 0.61448 0.61579 0.61630 0.62043 0.62209 Alpha virt. eigenvalues -- 0.62308 0.63088 0.63334 0.63467 0.64033 Alpha virt. eigenvalues -- 0.64053 0.64229 0.64343 0.64395 0.65148 Alpha virt. eigenvalues -- 0.65835 0.65914 0.66243 0.66548 0.66651 Alpha virt. eigenvalues -- 0.67169 0.67470 0.67683 0.67705 0.67888 Alpha virt. eigenvalues -- 0.69022 0.69225 0.69304 0.69734 0.69827 Alpha virt. eigenvalues -- 0.69932 0.70722 0.70948 0.71482 0.71568 Alpha virt. eigenvalues -- 0.72246 0.72328 0.72600 0.72763 0.73444 Alpha virt. eigenvalues -- 0.73566 0.73842 0.73984 0.74490 0.74512 Alpha virt. eigenvalues -- 0.74760 0.75076 0.75759 0.75841 0.76606 Alpha virt. eigenvalues -- 0.76690 0.77171 0.77404 0.78116 0.78502 Alpha virt. eigenvalues -- 0.78675 0.78868 0.79135 0.79542 0.79586 Alpha virt. eigenvalues -- 0.79938 0.80212 0.80482 0.81122 0.81531 Alpha virt. eigenvalues -- 0.81672 0.81886 0.82271 0.82467 0.82860 Alpha virt. eigenvalues -- 0.83089 0.83439 0.83979 0.84534 0.85217 Alpha virt. eigenvalues -- 0.85661 0.85953 0.86225 0.86766 0.87002 Alpha virt. eigenvalues -- 0.87904 0.88106 0.88728 0.89254 0.89624 Alpha virt. eigenvalues -- 0.90323 0.90921 0.91079 0.91367 0.91683 Alpha virt. eigenvalues -- 0.91980 0.92616 0.92709 0.93225 0.93338 Alpha virt. eigenvalues -- 0.93625 0.93740 0.94350 0.94773 0.95444 Alpha virt. eigenvalues -- 0.95747 0.96138 0.96345 0.96479 0.96754 Alpha virt. eigenvalues -- 0.97164 0.97319 0.98078 0.98208 0.98311 Alpha virt. eigenvalues -- 0.98584 0.99252 0.99310 1.00254 1.00608 Alpha virt. eigenvalues -- 1.01062 1.01349 1.01888 1.02100 1.02172 Alpha virt. eigenvalues -- 1.02751 1.03142 1.03883 1.04013 1.04558 Alpha virt. eigenvalues -- 1.04749 1.04844 1.05197 1.05343 1.06001 Alpha virt. eigenvalues -- 1.06502 1.06910 1.07257 1.08100 1.08305 Alpha virt. eigenvalues -- 1.08675 1.09285 1.09618 1.09784 1.10140 Alpha virt. eigenvalues -- 1.11341 1.11569 1.11637 1.11762 1.11931 Alpha virt. eigenvalues -- 1.12062 1.12349 1.13365 1.13721 1.13957 Alpha virt. eigenvalues -- 1.14055 1.14438 1.14602 1.15012 1.15378 Alpha virt. eigenvalues -- 1.15461 1.15735 1.16240 1.16582 1.16723 Alpha virt. eigenvalues -- 1.17384 1.17883 1.17977 1.18233 1.18820 Alpha virt. eigenvalues -- 1.19051 1.19517 1.19589 1.20253 1.20763 Alpha virt. eigenvalues -- 1.21222 1.21778 1.21891 1.22179 1.22608 Alpha virt. eigenvalues -- 1.22639 1.23620 1.23778 1.24088 1.24431 Alpha virt. eigenvalues -- 1.24763 1.24812 1.25562 1.25606 1.26546 Alpha virt. eigenvalues -- 1.26867 1.27036 1.27521 1.27953 1.28049 Alpha virt. eigenvalues -- 1.28427 1.28763 1.29317 1.29592 1.29631 Alpha virt. eigenvalues -- 1.30275 1.30384 1.30629 1.31508 1.31623 Alpha virt. eigenvalues -- 1.31688 1.32614 1.32667 1.32985 1.33185 Alpha virt. eigenvalues -- 1.33323 1.33762 1.34149 1.34465 1.34619 Alpha virt. eigenvalues -- 1.34844 1.36364 1.36571 1.37422 1.37871 Alpha virt. eigenvalues -- 1.38088 1.38963 1.39116 1.39830 1.40006 Alpha virt. eigenvalues -- 1.40644 1.41115 1.41334 1.42217 1.42406 Alpha virt. eigenvalues -- 1.42485 1.43092 1.43518 1.44002 1.44086 Alpha virt. eigenvalues -- 1.44102 1.44546 1.45324 1.46104 1.47223 Alpha virt. eigenvalues -- 1.48447 1.48775 1.49168 1.49524 1.50793 Alpha virt. eigenvalues -- 1.52219 1.52540 1.53184 1.53357 1.53929 Alpha virt. eigenvalues -- 1.54789 1.55751 1.57459 1.58526 1.58704 Alpha virt. eigenvalues -- 1.59820 1.59986 1.60171 1.61200 1.61480 Alpha virt. eigenvalues -- 1.61606 1.62502 1.62606 1.62845 1.63791 Alpha virt. eigenvalues -- 1.64311 1.64845 1.65408 1.65475 1.67017 Alpha virt. eigenvalues -- 1.67600 1.67877 1.68438 1.68901 1.69103 Alpha virt. eigenvalues -- 1.69431 1.70539 1.71511 1.71794 1.72234 Alpha virt. eigenvalues -- 1.72594 1.73034 1.73424 1.73749 1.74724 Alpha virt. eigenvalues -- 1.75167 1.75580 1.75919 1.76467 1.76794 Alpha virt. eigenvalues -- 1.76941 1.77394 1.77564 1.77857 1.78347 Alpha virt. eigenvalues -- 1.78569 1.79468 1.80047 1.80268 1.80817 Alpha virt. eigenvalues -- 1.80914 1.81674 1.82078 1.82591 1.83020 Alpha virt. eigenvalues -- 1.83879 1.84707 1.85056 1.85121 1.85581 Alpha virt. eigenvalues -- 1.86218 1.86524 1.86862 1.87108 1.88093 Alpha virt. eigenvalues -- 1.88798 1.89344 1.89834 1.90075 1.90368 Alpha virt. eigenvalues -- 1.90638 1.91524 1.92104 1.92576 1.92968 Alpha virt. eigenvalues -- 1.93451 1.93883 1.94164 1.94570 1.94802 Alpha virt. eigenvalues -- 1.95655 1.95801 1.96629 1.97371 1.98171 Alpha virt. eigenvalues -- 1.98529 1.99115 1.99721 2.00997 2.02631 Alpha virt. eigenvalues -- 2.05609 2.07223 2.09164 2.09758 2.09925 Alpha virt. eigenvalues -- 2.10109 2.10747 2.11454 2.11895 2.12312 Alpha virt. eigenvalues -- 2.13284 2.13718 2.13984 2.14061 2.14315 Alpha virt. eigenvalues -- 2.14510 2.15234 2.15485 2.15638 2.15965 Alpha virt. eigenvalues -- 2.16183 2.16487 2.16708 2.17395 2.17484 Alpha virt. eigenvalues -- 2.17840 2.18309 2.18561 2.19144 2.19615 Alpha virt. eigenvalues -- 2.19872 2.19919 2.20215 2.20804 2.22083 Alpha virt. eigenvalues -- 2.22566 2.22630 2.22801 2.23563 2.24098 Alpha virt. eigenvalues -- 2.24489 2.24678 2.25181 2.25543 2.26175 Alpha virt. eigenvalues -- 2.26382 2.26714 2.27119 2.27629 2.27709 Alpha virt. eigenvalues -- 2.27928 2.28062 2.28384 2.29125 2.30328 Alpha virt. eigenvalues -- 2.30594 2.31061 2.31857 2.32118 2.32893 Alpha virt. eigenvalues -- 2.33966 2.34059 2.34666 2.34900 2.36422 Alpha virt. eigenvalues -- 2.36713 2.36761 2.37833 2.38345 2.38697 Alpha virt. eigenvalues -- 2.38959 2.39392 2.40566 2.40829 2.41895 Alpha virt. eigenvalues -- 2.42546 2.45613 2.45735 2.46603 2.47230 Alpha virt. eigenvalues -- 2.47537 2.48144 2.48292 2.49055 2.49304 Alpha virt. eigenvalues -- 2.49677 2.50291 2.51688 2.51806 2.52326 Alpha virt. eigenvalues -- 2.52559 2.53318 2.53690 2.54092 2.54412 Alpha virt. eigenvalues -- 2.54643 2.55123 2.55508 2.56374 2.57136 Alpha virt. eigenvalues -- 2.57954 2.58948 2.59758 2.60737 2.60868 Alpha virt. eigenvalues -- 2.62899 2.63415 2.63592 2.64037 2.65127 Alpha virt. eigenvalues -- 2.65343 2.66914 2.68176 2.68672 2.68828 Alpha virt. eigenvalues -- 2.69717 2.70206 2.70288 2.72534 2.72763 Alpha virt. eigenvalues -- 2.74119 2.74266 2.76392 2.76490 2.77195 Alpha virt. eigenvalues -- 2.77604 2.78317 2.78983 2.79536 2.79973 Alpha virt. eigenvalues -- 2.80548 2.80821 2.82224 2.82395 2.82787 Alpha virt. eigenvalues -- 2.83641 2.84601 2.84773 2.85788 2.86205 Alpha virt. eigenvalues -- 2.86752 2.87063 2.88723 2.89521 2.89641 Alpha virt. eigenvalues -- 2.90661 2.91959 2.92427 2.93095 2.93591 Alpha virt. eigenvalues -- 2.94395 2.95053 2.96323 2.97536 2.98166 Alpha virt. eigenvalues -- 2.98540 2.99072 2.99518 2.99963 3.01976 Alpha virt. eigenvalues -- 3.02060 3.02716 3.03164 3.03331 3.03653 Alpha virt. eigenvalues -- 3.04349 3.05225 3.05695 3.06621 3.07061 Alpha virt. eigenvalues -- 3.07404 3.07592 3.07951 3.08367 3.09166 Alpha virt. eigenvalues -- 3.09531 3.09702 3.10180 3.11128 3.11863 Alpha virt. eigenvalues -- 3.12007 3.12444 3.13442 3.13810 3.14086 Alpha virt. eigenvalues -- 3.14405 3.14863 3.16390 3.16501 3.16899 Alpha virt. eigenvalues -- 3.17502 3.18349 3.18698 3.19410 3.19583 Alpha virt. eigenvalues -- 3.19897 3.20511 3.20549 3.20869 3.21780 Alpha virt. eigenvalues -- 3.22194 3.22532 3.23117 3.23347 3.24048 Alpha virt. eigenvalues -- 3.24443 3.24791 3.25086 3.25829 3.26402 Alpha virt. eigenvalues -- 3.26590 3.27063 3.27569 3.28202 3.28356 Alpha virt. eigenvalues -- 3.28597 3.29246 3.29668 3.30093 3.30416 Alpha virt. eigenvalues -- 3.30545 3.31745 3.32120 3.32958 3.33151 Alpha virt. eigenvalues -- 3.33844 3.34447 3.34869 3.35302 3.35866 Alpha virt. eigenvalues -- 3.36007 3.36999 3.37063 3.37852 3.37883 Alpha virt. eigenvalues -- 3.38080 3.38679 3.39585 3.39673 3.39810 Alpha virt. eigenvalues -- 3.40061 3.40790 3.40832 3.41296 3.41519 Alpha virt. eigenvalues -- 3.41656 3.41920 3.42290 3.42659 3.43068 Alpha virt. eigenvalues -- 3.43313 3.43362 3.44044 3.44268 3.44927 Alpha virt. eigenvalues -- 3.45015 3.45469 3.45894 3.46332 3.47178 Alpha virt. eigenvalues -- 3.47777 3.48099 3.48774 3.48986 3.49367 Alpha virt. eigenvalues -- 3.50064 3.50323 3.50401 3.50612 3.50738 Alpha virt. eigenvalues -- 3.51206 3.51826 3.52659 3.53256 3.53603 Alpha virt. eigenvalues -- 3.54445 3.54770 3.56062 3.56339 3.56554 Alpha virt. eigenvalues -- 3.57015 3.57313 3.57945 3.58434 3.58706 Alpha virt. eigenvalues -- 3.59065 3.59357 3.59652 3.59869 3.61109 Alpha virt. eigenvalues -- 3.61595 3.62027 3.62349 3.62778 3.63135 Alpha virt. eigenvalues -- 3.64984 3.65346 3.65564 3.65676 3.65971 Alpha virt. eigenvalues -- 3.66809 3.68207 3.68411 3.69128 3.69408 Alpha virt. eigenvalues -- 3.69818 3.70181 3.70339 3.70937 3.71304 Alpha virt. eigenvalues -- 3.71435 3.71903 3.71947 3.72460 3.72959 Alpha virt. eigenvalues -- 3.73795 3.73972 3.74514 3.74928 3.76032 Alpha virt. eigenvalues -- 3.76244 3.76301 3.76984 3.77790 3.78559 Alpha virt. eigenvalues -- 3.79494 3.79634 3.81131 3.81538 3.82844 Alpha virt. eigenvalues -- 3.82997 3.84160 3.84561 3.84663 3.85376 Alpha virt. eigenvalues -- 3.85699 3.86195 3.86279 3.86980 3.87097 Alpha virt. eigenvalues -- 3.87277 3.88813 3.90041 3.91479 3.94485 Alpha virt. eigenvalues -- 3.94613 3.94798 3.94898 3.99152 4.00598 Alpha virt. eigenvalues -- 4.00664 4.00942 4.01341 4.01497 4.02908 Alpha virt. eigenvalues -- 4.04066 4.04250 4.04479 4.05371 4.05721 Alpha virt. eigenvalues -- 4.07699 4.07855 4.08342 4.08444 4.09161 Alpha virt. eigenvalues -- 4.09313 4.10166 4.10394 4.11275 4.11659 Alpha virt. eigenvalues -- 4.11989 4.12185 4.12939 4.13153 4.13869 Alpha virt. eigenvalues -- 4.14202 4.14510 4.15254 4.15383 4.15929 Alpha virt. eigenvalues -- 4.17074 4.17825 4.19813 4.20264 4.21525 Alpha virt. eigenvalues -- 4.21836 4.21987 4.23464 4.24731 4.25247 Alpha virt. eigenvalues -- 4.25826 4.26599 4.27338 4.27521 4.28298 Alpha virt. eigenvalues -- 4.28753 4.30456 4.32413 4.39473 4.40576 Alpha virt. eigenvalues -- 4.42505 4.43695 4.49039 4.49076 4.50774 Alpha virt. eigenvalues -- 4.51584 4.59271 4.59366 4.61740 4.62021 Alpha virt. eigenvalues -- 4.74473 4.74633 4.75838 4.76043 4.76710 Alpha virt. eigenvalues -- 4.78061 4.78548 4.79633 5.15375 5.15427 Alpha virt. eigenvalues -- 5.16744 5.16745 5.54440 7.24098 7.25864 Alpha virt. eigenvalues -- 11.12718 11.31553 11.37085 13.86300 13.87496 Alpha virt. eigenvalues -- 14.14452 14.15408 14.27818 14.30451 23.40139 Alpha virt. eigenvalues -- 23.41655 23.42362 23.45880 23.74244 23.74481 Alpha virt. eigenvalues -- 23.74816 23.74901 23.76108 23.76987 23.76995 Alpha virt. eigenvalues -- 23.79255 23.82129 23.82324 23.83218 23.85482 Alpha virt. eigenvalues -- 23.92647 23.92758 23.93997 23.95487 23.96828 Alpha virt. eigenvalues -- 23.98139 23.98389 23.99011 23.99365 23.99616 Alpha virt. eigenvalues -- 24.00274 24.00866 24.02023 24.02684 24.02761 Alpha virt. eigenvalues -- 24.03971 24.10149 24.10493 24.11593 24.12513 Alpha virt. eigenvalues -- 140.69096 163.10011 163.12123 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.177472 2 P 0.177558 3 C -0.264536 4 C 0.105694 5 C -0.184196 6 H 0.029962 7 C 0.152867 8 C -0.184630 9 H 0.031650 10 C 0.120619 11 C -0.277759 12 H 0.111557 13 C -0.254037 14 H 0.100008 15 C -0.276072 16 H 0.122215 17 C -0.281360 18 C 0.116019 19 C -0.216076 20 H 0.025488 21 C 0.172576 22 C -0.185792 23 H 0.024047 24 C 0.156759 25 C -0.249167 26 H 0.121416 27 C -0.249108 28 H 0.094182 29 C -0.252085 30 H 0.119149 31 C -0.265233 32 C 0.104826 33 C -0.178879 34 H 0.031340 35 C 0.152592 36 C -0.189658 37 H 0.030204 38 C 0.122148 39 C -0.277734 40 H 0.111641 41 C -0.253949 42 H 0.099880 43 C -0.276279 44 H 0.122244 45 C -0.281684 46 C 0.116029 47 C -0.216098 48 H 0.025483 49 C 0.172630 50 C -0.185837 51 H 0.024039 52 C 0.156856 53 C -0.249115 54 H 0.121336 55 C -0.249121 56 H 0.091516 57 C -0.252092 58 H 0.119172 59 Si -0.002029 60 H 0.081968 61 H 0.094177 62 H 0.069755 63 H 0.117640 64 H 0.087332 65 H 0.091780 66 H 0.123624 67 H 0.080208 68 H 0.073029 69 H 0.105662 70 H 0.081968 71 H 0.091515 72 H 0.073927 73 H 0.097750 74 H 0.073016 75 H 0.105699 76 H 0.073949 77 H 0.097842 78 H 0.123674 79 H 0.080028 80 H 0.069851 81 H 0.117726 82 H 0.091511 83 H 0.087720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.177472 2 P 0.177558 3 C -0.264536 4 C 0.105694 5 C -0.154234 7 C 0.152867 8 C -0.152980 10 C 0.120619 11 C 0.037500 13 C 0.025202 15 C 0.033719 17 C -0.281360 18 C 0.116019 19 C -0.190588 21 C 0.172576 22 C -0.161745 24 C 0.156759 25 C 0.043927 27 C 0.018557 29 C 0.045755 31 C -0.265233 32 C 0.104826 33 C -0.147540 35 C 0.152592 36 C -0.159455 38 C 0.122148 39 C 0.037740 41 C 0.025042 43 C 0.033361 45 C -0.281684 46 C 0.116029 47 C -0.190615 49 C 0.172630 50 C -0.161798 52 C 0.156856 53 C 0.044012 55 C 0.018540 57 C 0.045795 59 Si -0.002029 Electronic spatial extent (au): = 22326.7096 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 2.1487 Z= 0.0193 Tot= 2.1488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -237.0057 YY= -251.8381 ZZ= -252.4385 XY= -0.0891 XZ= 5.4568 YZ= -0.0570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0884 YY= -4.7440 ZZ= -5.3444 XY= -0.0891 XZ= 5.4568 YZ= -0.0570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9144 YYY= 74.7600 ZZZ= 0.1541 XYY= 0.3395 XXY= -49.3294 XXZ= 1.0684 XZZ= 0.2402 YZZ= 4.3907 YYZ= 0.1137 XYZ= -12.9796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18234.4508 YYYY= -9054.5311 ZZZZ= -2796.3166 XXXY= -3.4621 XXXZ= -71.7855 YYYX= -4.0469 YYYZ= -0.0915 ZZZX= 29.1058 ZZZY= -0.0787 XXYY= -4625.7134 XXZZ= -3608.8413 YYZZ= -1956.3202 XXYZ= -3.9301 YYXZ= 152.3662 ZZXY= 2.6059 N-N= 5.271695449239D+03 E-N=-1.610253835332D+04 KE= 2.362004215462D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 4 09:50:43 2016, MaxMem= 2147483648 cpu: 313.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 09:50:59 2016, MaxMem= 2147483648 cpu: 125.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 09:50:59 2016, MaxMem= 2147483648 cpu: 0.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 09:52:47 2016, MaxMem= 2147483648 cpu: 751.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-8.78917894D-04 8.45374647D-01 7.57603058D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003590329 0.001432771 -0.000015809 2 15 0.003651982 0.001131940 -0.000406233 3 6 -0.005590354 -0.002129199 -0.000271103 4 6 0.000571621 -0.002136598 -0.001697428 5 6 0.002803025 0.005205618 0.004726855 6 1 0.000419412 0.001201432 0.001188247 7 6 -0.005754958 -0.001495289 -0.000744785 8 6 0.006394864 -0.002808008 -0.003856783 9 1 0.001215124 -0.000675867 -0.000855808 10 6 0.000404602 0.001894444 0.002081365 11 6 -0.003085459 0.001183956 0.001397456 12 1 -0.001004459 -0.002884007 0.000792956 13 6 0.002492237 0.001405833 0.000188175 14 1 -0.000693932 0.001924709 -0.001745980 15 6 -0.002005325 -0.002718039 -0.001577387 16 1 -0.001019040 -0.001463950 0.002585100 17 6 -0.000791828 0.005781824 0.000097970 18 6 -0.002028228 -0.000462359 -0.002006265 19 6 0.003112788 -0.004000181 0.006229996 20 1 0.001012569 -0.000735924 0.001377220 21 6 -0.000947171 0.006816531 -0.000665714 22 6 -0.005320286 -0.005476390 -0.003457102 23 1 -0.001090993 -0.001011167 -0.000685468 24 6 0.000577813 -0.000899804 0.003387621 25 6 0.002225923 0.003273844 0.000346385 26 1 0.001611497 0.000522891 -0.002295425 27 6 0.000106650 -0.002658473 0.001383177 28 1 0.002831202 -0.000293224 -0.000238788 29 6 -0.000918825 0.002511299 -0.002267464 30 1 -0.002000042 0.001547898 0.002016635 31 6 0.005447794 -0.002267810 0.001057492 32 6 -0.000822924 -0.001389337 0.002321777 33 6 -0.002383391 0.003564689 -0.006349747 34 1 -0.000366790 0.000759469 -0.001506033 35 6 0.005609435 -0.001592781 0.001412323 36 6 -0.006537028 -0.000916246 0.004299050 37 1 -0.001247630 -0.000292522 0.001028945 38 6 -0.000203988 0.001061081 -0.002501122 39 6 0.003106289 0.000504737 -0.001698957 40 1 0.000848155 -0.003043294 0.000218233 41 6 -0.002628625 0.001140745 -0.000055578 42 1 0.000650061 0.002186330 0.001424704 43 6 0.001875674 -0.002166146 0.002397963 44 1 0.000912144 -0.002284603 -0.001959995 45 6 0.001127183 0.005384289 -0.001961684 46 6 0.002012354 0.000103563 0.002066164 47 6 -0.003396695 -0.005625077 -0.004613505 48 1 -0.001067264 -0.001085182 -0.001069371 49 6 0.001349700 0.006589778 -0.001582089 50 6 0.005029292 -0.004348650 0.005101315 51 1 0.001034715 -0.000792650 0.000990362 52 6 -0.000661588 -0.001923630 -0.002919908 53 6 -0.002041770 0.003104234 -0.001413595 54 1 -0.001556509 0.001337120 0.001985230 55 6 -0.000275944 -0.002952017 -0.000439460 56 1 0.001926857 -0.000091264 -0.002072329 57 6 0.001087429 0.003053104 0.001334607 58 1 0.002066525 0.000688956 -0.002394407 59 14 -0.000077006 -0.002684344 0.000445848 60 1 0.001419592 -0.000218924 0.002683785 61 1 -0.002840650 -0.000034421 0.000294809 62 1 -0.002671530 0.000504298 0.001538195 63 1 0.002172445 0.001972095 0.000896696 64 1 0.000138784 -0.000080477 -0.002985338 65 1 -0.001265913 -0.002487855 0.000781400 66 1 0.000793837 0.002226910 0.001539351 67 1 -0.001556584 0.000302777 -0.002677011 68 1 -0.001874808 -0.002078795 -0.000748190 69 1 0.002760824 0.000357691 -0.001181248 70 1 -0.001455460 -0.001000349 -0.002478600 71 1 -0.001910416 0.000702274 0.001972273 72 1 0.000092583 -0.001817029 0.002802482 73 1 -0.002159531 0.001869254 -0.000013252 74 1 0.001756349 -0.001823758 0.001403541 75 1 -0.002725318 0.000886461 0.000974073 76 1 -0.000224451 -0.002623335 -0.002057719 77 1 0.002265669 0.001644193 -0.000579174 78 1 -0.000682372 0.001646921 -0.002191839 79 1 0.001598525 0.001088449 0.002444063 80 1 0.002676376 -0.000176448 -0.001592828 81 1 -0.002064743 0.001694745 -0.001508569 82 1 -0.000006903 -0.000058796 0.002930431 83 1 0.001357157 -0.002504938 -0.000805183 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816531 RMS 0.002389040 Leave Link 716 at Mon Jul 4 09:52:50 2016, MaxMem= 2147483648 cpu: 26.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.076182013 RMS 0.005005865 Search for a local minimum. Step number 1 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50059D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00459 0.00459 0.00472 0.00472 0.00491 Eigenvalues --- 0.00491 0.00499 0.00499 0.00505 0.00505 Eigenvalues --- 0.00512 0.00512 0.00751 0.00751 0.00768 Eigenvalues --- 0.00769 0.01283 0.01283 0.01289 0.01294 Eigenvalues --- 0.01315 0.01316 0.01342 0.01342 0.01378 Eigenvalues --- 0.01378 0.01397 0.01397 0.01416 0.01416 Eigenvalues --- 0.01502 0.01502 0.01525 0.01525 0.01705 Eigenvalues --- 0.01713 0.01802 0.01802 0.01834 0.01835 Eigenvalues --- 0.01963 0.01963 0.01990 0.01990 0.02038 Eigenvalues --- 0.02040 0.02048 0.02049 0.02051 0.02051 Eigenvalues --- 0.02058 0.02059 0.02076 0.02076 0.02084 Eigenvalues --- 0.02084 0.07086 0.07087 0.07104 0.07105 Eigenvalues --- 0.07111 0.07111 0.07142 0.07142 0.07143 Eigenvalues --- 0.07144 0.07150 0.07151 0.07179 0.07179 Eigenvalues --- 0.07185 0.07185 0.07205 0.07206 0.07208 Eigenvalues --- 0.07208 0.07211 0.07212 0.07253 0.07253 Eigenvalues --- 0.15997 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19497 Eigenvalues --- 0.19517 0.21997 0.22021 0.23448 0.23448 Eigenvalues --- 0.23448 0.23448 0.23486 0.23486 0.23487 Eigenvalues --- 0.23487 0.23804 0.23804 0.23893 0.23895 Eigenvalues --- 0.23979 0.23990 0.24950 0.24951 0.24975 Eigenvalues --- 0.24976 0.24981 0.24981 0.24987 0.24987 Eigenvalues --- 0.24990 0.24990 0.24991 0.24991 0.24994 Eigenvalues --- 0.24994 0.24996 0.24996 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.30059 0.30062 Eigenvalues --- 0.30152 0.30153 0.30292 0.30293 0.30349 Eigenvalues --- 0.30351 0.30391 0.30391 0.30443 0.30444 Eigenvalues --- 0.33211 0.33212 0.33229 0.33229 0.33302 Eigenvalues --- 0.33304 0.33350 0.33350 0.33367 0.33368 Eigenvalues --- 0.33409 0.33419 0.33421 0.33421 0.33429 Eigenvalues --- 0.33429 0.33453 0.33457 0.33460 0.33461 Eigenvalues --- 0.33463 0.33464 0.33464 0.33469 0.33499 Eigenvalues --- 0.33499 0.33523 0.33524 0.33596 0.33597 Eigenvalues --- 0.33606 0.33606 0.33890 0.33891 0.33892 Eigenvalues --- 0.33893 0.34463 0.34463 0.34526 0.34539 Eigenvalues --- 0.34544 0.34557 0.34734 0.34734 0.39438 Eigenvalues --- 0.39491 0.39799 0.39799 0.40143 0.40177 Eigenvalues --- 0.40438 0.40439 0.42786 0.42795 0.43120 Eigenvalues --- 0.43121 0.44173 0.44181 0.44392 0.44393 Eigenvalues --- 0.44831 0.44836 0.45172 0.45172 0.45229 Eigenvalues --- 0.45260 0.45504 0.45504 RFO step: Lambda=-4.74260941D-02 EMin= 4.58871562D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.32318820 RMS(Int)= 0.01626175 Iteration 2 RMS(Cart)= 0.36461832 RMS(Int)= 0.00893343 Iteration 3 RMS(Cart)= 0.13758262 RMS(Int)= 0.00102967 Iteration 4 RMS(Cart)= 0.00349871 RMS(Int)= 0.00039211 Iteration 5 RMS(Cart)= 0.00000533 RMS(Int)= 0.00039211 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039211 ITry= 1 IFail=0 DXMaxC= 3.11D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.32592431 RMS(Int)= 0.01397981 Iteration 2 RMS(Cart)= 0.36161081 RMS(Int)= 0.00725450 Iteration 3 RMS(Cart)= 0.05847849 RMS(Int)= 0.00035783 Iteration 4 RMS(Cart)= 0.00075847 RMS(Int)= 0.00031662 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00031662 ITry= 2 IFail=0 DXMaxC= 2.81D+00 DCOld= 3.11D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45803 0.00217 0.00000 0.00669 0.00602 3.46405 R2 3.46049 0.00189 0.00000 0.00584 0.00525 3.46574 R3 4.13914 0.01079 0.00000 0.03929 0.03536 4.17450 R4 3.45808 0.00218 0.00000 0.00671 0.00604 3.46412 R5 3.46050 0.00189 0.00000 0.00585 0.00527 3.46577 R6 4.13987 0.01079 0.00000 0.03932 0.03539 4.17526 R7 2.69180 -0.00256 0.00000 -0.00458 -0.00413 2.68767 R8 2.69569 -0.00228 0.00000 -0.00408 -0.00367 2.69202 R9 2.65555 -0.00441 0.00000 -0.00787 -0.00708 2.64847 R10 2.87659 -0.00407 0.00000 -0.01029 -0.00927 2.86732 R11 2.06451 -0.00174 0.00000 -0.00392 -0.00353 2.06098 R12 2.64960 -0.00459 0.00000 -0.00836 -0.00752 2.64208 R13 2.64871 -0.00464 0.00000 -0.00843 -0.00758 2.64112 R14 2.87382 -0.00328 0.00000 -0.00828 -0.00745 2.86637 R15 2.06401 -0.00163 0.00000 -0.00366 -0.00330 2.06071 R16 2.65376 -0.00413 0.00000 -0.00734 -0.00661 2.64715 R17 2.87840 -0.00374 0.00000 -0.00950 -0.00855 2.86985 R18 2.08255 -0.00287 0.00000 -0.00664 -0.00598 2.07658 R19 2.08245 -0.00258 0.00000 -0.00597 -0.00538 2.07707 R20 2.08304 -0.00310 0.00000 -0.00718 -0.00646 2.07658 R21 2.08683 -0.00239 0.00000 -0.00556 -0.00500 2.08183 R22 2.08338 -0.00282 0.00000 -0.00653 -0.00588 2.07751 R23 2.08236 -0.00288 0.00000 -0.00665 -0.00599 2.07638 R24 2.08252 -0.00269 0.00000 -0.00622 -0.00560 2.07692 R25 2.08183 -0.00309 0.00000 -0.00713 -0.00642 2.07541 R26 2.08524 -0.00293 0.00000 -0.00681 -0.00613 2.07911 R27 2.68940 -0.00101 0.00000 -0.00149 -0.00130 2.68810 R28 2.68831 -0.00257 0.00000 -0.00442 -0.00392 2.68438 R29 2.65321 -0.00421 0.00000 -0.00750 -0.00676 2.64645 R30 2.87269 -0.00365 0.00000 -0.00918 -0.00826 2.86443 R31 2.06556 -0.00186 0.00000 -0.00418 -0.00377 2.06179 R32 2.64867 -0.00474 0.00000 -0.00875 -0.00793 2.64074 R33 2.64489 -0.00442 0.00000 -0.00813 -0.00736 2.63753 R34 2.87190 -0.00332 0.00000 -0.00835 -0.00751 2.86439 R35 2.06110 -0.00159 0.00000 -0.00356 -0.00320 2.05789 R36 2.64796 -0.00397 0.00000 -0.00698 -0.00628 2.64169 R37 2.87086 -0.00352 0.00000 -0.00882 -0.00794 2.86292 R38 2.08017 -0.00246 0.00000 -0.00568 -0.00511 2.07506 R39 2.08318 -0.00331 0.00000 -0.00766 -0.00689 2.07628 R40 2.07512 -0.00264 0.00000 -0.00604 -0.00543 2.06969 R41 2.08441 -0.00270 0.00000 -0.00625 -0.00563 2.07878 R42 2.08142 -0.00299 0.00000 -0.00689 -0.00620 2.07521 R43 2.08411 -0.00252 0.00000 -0.00583 -0.00525 2.07886 R44 2.07511 -0.00286 0.00000 -0.00653 -0.00588 2.06923 R45 2.08001 -0.00283 0.00000 -0.00653 -0.00588 2.07413 R46 2.08651 -0.00276 0.00000 -0.00643 -0.00578 2.08072 R47 2.68979 -0.00263 0.00000 -0.00470 -0.00424 2.68556 R48 2.69780 -0.00220 0.00000 -0.00393 -0.00354 2.69425 R49 2.65760 -0.00434 0.00000 -0.00778 -0.00701 2.65060 R50 2.87661 -0.00406 0.00000 -0.01027 -0.00924 2.86737 R51 2.06421 -0.00173 0.00000 -0.00389 -0.00350 2.06072 R52 2.64761 -0.00468 0.00000 -0.00850 -0.00764 2.63997 R53 2.65070 -0.00455 0.00000 -0.00830 -0.00747 2.64323 R54 2.87385 -0.00330 0.00000 -0.00832 -0.00749 2.86636 R55 2.06431 -0.00164 0.00000 -0.00369 -0.00332 2.06099 R56 2.65177 -0.00419 0.00000 -0.00744 -0.00669 2.64508 R57 2.87846 -0.00375 0.00000 -0.00952 -0.00857 2.86989 R58 2.08263 -0.00288 0.00000 -0.00667 -0.00600 2.07662 R59 2.08245 -0.00258 0.00000 -0.00596 -0.00537 2.07708 R60 2.08305 -0.00310 0.00000 -0.00716 -0.00645 2.07660 R61 2.08680 -0.00240 0.00000 -0.00558 -0.00502 2.08178 R62 2.08249 -0.00293 0.00000 -0.00677 -0.00609 2.07640 R63 2.08322 -0.00277 0.00000 -0.00641 -0.00577 2.07745 R64 2.08245 -0.00269 0.00000 -0.00623 -0.00561 2.07685 R65 2.08184 -0.00309 0.00000 -0.00714 -0.00643 2.07542 R66 2.08521 -0.00293 0.00000 -0.00681 -0.00613 2.07908 R67 2.68941 -0.00101 0.00000 -0.00149 -0.00129 2.68812 R68 2.68830 -0.00256 0.00000 -0.00441 -0.00391 2.68439 R69 2.65323 -0.00421 0.00000 -0.00750 -0.00676 2.64647 R70 2.87274 -0.00365 0.00000 -0.00919 -0.00827 2.86447 R71 2.06556 -0.00186 0.00000 -0.00418 -0.00376 2.06180 R72 2.64868 -0.00474 0.00000 -0.00875 -0.00793 2.64075 R73 2.64489 -0.00442 0.00000 -0.00812 -0.00736 2.63753 R74 2.87190 -0.00332 0.00000 -0.00834 -0.00751 2.86439 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-0.00105 -0.00095 3.13174 D114 0.01144 -0.00024 0.00000 -0.00306 -0.00276 0.00868 D115 0.01923 -0.00021 0.00000 -0.00264 -0.00238 0.01686 D116 -3.10202 -0.00037 0.00000 -0.00465 -0.00419 -3.10621 D117 -0.72482 0.00012 0.00000 0.00129 0.00116 -0.72366 D118 1.35407 0.00014 0.00000 0.00145 0.00131 1.35538 D119 -2.83310 -0.00013 0.00000 -0.00059 -0.00054 -2.83364 D120 2.38741 0.00021 0.00000 0.00281 0.00253 2.38993 D121 -1.81689 0.00023 0.00000 0.00297 0.00268 -1.81421 D122 0.27913 -0.00004 0.00000 0.00092 0.00083 0.27996 D123 0.00107 -0.00003 0.00000 -0.00043 -0.00038 0.00069 D124 -3.12318 0.00004 0.00000 0.00083 0.00075 -3.12243 D125 -3.12013 -0.00018 0.00000 -0.00244 -0.00219 -3.12232 D126 0.03881 -0.00011 0.00000 -0.00118 -0.00107 0.03774 D127 3.13275 0.00018 0.00000 0.00242 0.00217 3.13492 D128 -0.01245 0.00009 0.00000 0.00135 0.00121 -0.01124 D129 -0.02613 0.00011 0.00000 0.00116 0.00104 -0.02509 D130 3.11185 0.00001 0.00000 0.00009 0.00009 3.11194 D131 1.70715 -0.00002 0.00000 -0.00050 -0.00045 1.70670 D132 -0.38198 -0.00001 0.00000 -0.00038 -0.00034 -0.38232 D133 -2.49110 -0.00019 0.00000 -0.00178 -0.00160 -2.49270 D134 -1.41689 0.00011 0.00000 0.00098 0.00088 -1.41601 D135 2.77716 0.00013 0.00000 0.00110 0.00099 2.77815 D136 0.66804 -0.00006 0.00000 -0.00030 -0.00027 0.66778 D137 0.01106 0.00010 0.00000 0.00117 0.00106 0.01211 D138 3.13061 0.00036 0.00000 0.00437 0.00392 3.13452 D139 -3.13412 0.00001 0.00000 0.00012 0.00011 -3.13401 D140 -0.01457 0.00027 0.00000 0.00331 0.00297 -0.01160 D141 1.18327 0.00042 0.00000 0.00476 0.00430 1.18757 D142 -2.99300 0.00015 0.00000 0.00281 0.00253 -2.99047 D143 -0.88738 0.00001 0.00000 0.00178 0.00159 -0.88579 D144 -1.93584 0.00022 0.00000 0.00171 0.00155 -1.93429 D145 0.17108 -0.00005 0.00000 -0.00024 -0.00022 0.17086 D146 2.27670 -0.00019 0.00000 -0.00127 -0.00116 2.27554 D147 3.08926 -0.00411 0.00000 -0.05650 -0.05113 3.03813 D148 -0.04473 -0.00378 0.00000 -0.05206 -0.04707 -0.09180 D149 0.00881 0.00024 0.00000 0.00391 0.00348 0.01229 D150 -3.12518 0.00057 0.00000 0.00835 0.00754 -3.11764 D151 -3.10568 0.00410 0.00000 0.05864 0.05246 -3.05321 D152 0.00086 0.00260 0.00000 0.03742 0.03335 0.03420 D153 -0.02223 0.00022 0.00000 0.00195 0.00181 -0.02043 D154 3.08430 -0.00128 0.00000 -0.01927 -0.01731 3.06699 D155 3.13975 0.00005 0.00000 0.00053 0.00046 3.14021 D156 0.00566 -0.00066 0.00000 -0.00895 -0.00813 -0.00247 D157 -0.00907 -0.00023 0.00000 -0.00358 -0.00325 -0.01232 D158 3.14003 -0.00093 0.00000 -0.01306 -0.01184 3.12819 D159 1.34605 0.00039 0.00000 0.00317 0.00284 1.34889 D160 -2.83061 -0.00025 0.00000 -0.00159 -0.00146 -2.83207 D161 -0.73051 -0.00023 0.00000 -0.00148 -0.00137 -0.73188 D162 -1.78803 0.00071 0.00000 0.00753 0.00681 -1.78121 D163 0.31850 0.00007 0.00000 0.00277 0.00252 0.32102 D164 2.41860 0.00009 0.00000 0.00288 0.00260 2.42121 D165 -0.00671 0.00064 0.00000 0.00810 0.00734 0.00063 D166 3.12153 0.00083 0.00000 0.01101 0.00995 3.13147 D167 -3.14075 -0.00007 0.00000 -0.00144 -0.00131 3.14113 D168 -0.01251 0.00012 0.00000 0.00147 0.00129 -0.01121 D169 3.12847 0.00035 0.00000 0.00554 0.00495 3.13342 D170 -0.00704 -0.00022 0.00000 -0.00219 -0.00194 -0.00898 D171 0.00040 0.00016 0.00000 0.00260 0.00232 0.00272 D172 -3.13512 -0.00041 0.00000 -0.00513 -0.00457 -3.13968 D173 -1.18160 0.00014 0.00000 0.00006 0.00005 -1.18154 D174 3.01203 -0.00019 0.00000 -0.00244 -0.00221 3.00982 D175 0.90555 -0.00020 0.00000 -0.00252 -0.00227 0.90328 D176 1.94643 0.00029 0.00000 0.00285 0.00257 1.94900 D177 -0.14313 -0.00005 0.00000 0.00034 0.00031 -0.14282 D178 -2.24961 -0.00006 0.00000 0.00027 0.00024 -2.24936 D179 0.02150 -0.00019 0.00000 -0.00272 -0.00250 0.01900 D180 -3.08581 0.00118 0.00000 0.01774 0.01580 -3.07002 D181 -3.11405 -0.00076 0.00000 -0.01041 -0.00935 -3.12340 D182 0.06182 0.00061 0.00000 0.01005 0.00895 0.07077 D183 0.92691 0.00052 0.00000 0.00926 0.00832 0.93523 D184 3.02129 0.00107 0.00000 0.01338 0.01203 3.03332 D185 -1.15246 0.00074 0.00000 0.01089 0.00978 -1.14268 D186 -2.24944 -0.00095 0.00000 -0.01170 -0.01051 -2.25995 D187 -0.15506 -0.00039 0.00000 -0.00758 -0.00680 -0.16187 D188 1.95437 -0.00073 0.00000 -0.01007 -0.00905 1.94531 Item Value Threshold Converged? Maximum Force 0.076182 0.000450 NO RMS Force 0.005006 0.000300 NO Maximum Displacement 2.807553 0.001800 NO RMS Displacement 0.736830 0.001200 NO Predicted change in Energy=-2.785210D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 09:53:20 2016, MaxMem= 2147483648 cpu: 235.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.04D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.779516 -0.768316 -0.508785 2 15 0 -1.779887 -0.768719 0.509610 3 6 0 3.365140 -1.520997 0.019904 4 6 0 3.549934 -2.210740 1.249909 5 6 0 4.817756 -2.717004 1.567001 6 1 0 4.953686 -3.235369 2.516883 7 6 0 5.914375 -2.558698 0.714285 8 6 0 5.728449 -1.870788 -0.488028 9 1 0 6.573872 -1.732115 -1.162698 10 6 0 4.478031 -1.356193 -0.853980 11 6 0 2.449413 -2.407479 2.275779 12 1 0 1.849547 -1.494907 2.397861 13 6 0 7.266294 -3.142576 1.077800 14 1 0 7.309436 -4.210263 0.809793 15 6 0 4.371876 -0.613100 -2.174158 16 1 0 4.198270 0.459579 -2.009374 17 6 0 2.068259 1.033353 -0.693575 18 6 0 2.833564 1.799286 0.228984 19 6 0 3.101708 3.142515 -0.062691 20 1 0 3.687990 3.725226 0.649432 21 6 0 2.643114 3.752380 -1.233393 22 6 0 1.895261 2.992146 -2.133833 23 1 0 1.523542 3.453420 -3.047590 24 6 0 1.610447 1.645261 -1.891004 25 6 0 3.397300 1.239699 1.519984 26 1 0 4.292034 0.631309 1.332680 27 6 0 2.948103 5.213424 -1.497758 28 1 0 4.024425 5.413952 -1.390950 29 6 0 0.874552 0.855905 -2.954289 30 1 0 0.015556 0.325907 -2.529757 31 6 0 -3.365323 -1.520508 -0.021039 32 6 0 -3.548786 -2.211334 -1.249340 33 6 0 -4.817002 -2.719591 -1.566656 34 1 0 -4.952347 -3.240407 -2.515121 35 6 0 -5.913767 -2.559952 -0.716208 36 6 0 -5.729102 -1.869206 0.485969 37 1 0 -6.574871 -1.728946 1.160113 38 6 0 -4.480016 -1.354601 0.852265 39 6 0 -2.448658 -2.408124 -2.275660 40 1 0 -1.846538 -1.496654 -2.395064 41 6 0 -7.268447 -3.141466 -1.073153 42 1 0 -7.419455 -4.106819 -0.564348 43 6 0 -4.374448 -0.610185 2.171768 44 1 0 -4.199467 0.462092 2.006095 45 6 0 -2.067571 1.033219 0.693557 46 6 0 -2.832230 1.799394 -0.229346 47 6 0 -3.100450 3.142590 0.062455 48 1 0 -3.686328 3.725478 -0.649858 49 6 0 -2.642475 3.752207 1.233533 50 6 0 -1.894893 2.991847 2.134093 51 1 0 -1.523534 3.452967 3.048075 52 6 0 -1.610056 1.644996 1.891170 53 6 0 -3.395096 1.240194 -1.520919 54 1 0 -4.290247 0.632149 -1.334514 55 6 0 -2.947824 5.213120 1.498209 56 1 0 -2.414052 5.855734 0.782446 57 6 0 -0.874498 0.855466 2.954576 58 1 0 -0.015365 0.325523 2.530196 59 14 0 -0.000121 -1.974407 -0.000706 60 1 0 -2.638325 5.504577 2.510737 61 1 0 -4.024173 5.413435 1.391261 62 1 0 -5.299227 -0.732721 2.751381 63 1 0 -3.528500 -0.987801 2.765250 64 1 0 -7.351187 -3.313126 -2.155285 65 1 0 -8.080171 -2.468766 -0.761495 66 1 0 -1.759318 -3.209002 -1.973133 67 1 0 -2.883604 -2.678176 -3.248005 68 1 0 0.510760 1.525971 -3.743817 69 1 0 1.543036 0.101543 -3.397486 70 1 0 2.638337 5.505095 -2.510141 71 1 0 2.414317 5.855714 -0.781709 72 1 0 3.665164 2.062024 2.197640 73 1 0 2.670346 0.593822 2.023883 74 1 0 -0.510927 1.525410 3.744310 75 1 0 -1.543103 0.101032 3.397470 76 1 0 -3.662054 2.062756 -2.198649 77 1 0 -2.667987 0.594080 -2.024306 78 1 0 1.758051 -3.205646 1.970732 79 1 0 2.883661 -2.681525 3.247307 80 1 0 5.295821 -0.737229 -2.754758 81 1 0 3.524752 -0.990363 -2.766214 82 1 0 7.452225 -3.061616 2.158302 83 1 0 8.075618 -2.626882 0.542681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1140312 0.0583057 0.0472877 Leave Link 202 at Mon Jul 4 09:53:21 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5067.4748023737 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1725195905 Hartrees. Nuclear repulsion after empirical dispersion term = 5067.3022827831 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 09:53:23 2016, MaxMem= 2147483648 cpu: 18.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 4.02D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.05D-06 EigRej= 9.59D-07 NDBF= 5165 NBFD= 5165 NRank= 5122 NBFDU= 5122 S*AI*S= 14.4067836865 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1054 1064 1075 1087 1095 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 10:02:05 2016, MaxMem= 2147483648 cpu: 4150.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 10:02:06 2016, MaxMem= 2147483648 cpu: 4.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999450 0.000001 0.033148 0.000014 Ang= 3.80 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.55976302550 Leave Link 401 at Mon Jul 4 10:02:34 2016, MaxMem= 2147483648 cpu: 209.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.26049870947 DIIS: error= 1.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.26049870947 IErMin= 1 ErrMin= 1.43D-02 ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-01 BMatP= 3.87D-01 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.12D-03 MaxDP=5.86D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.12D-03 CP: 9.86D-01 E= -2368.77608387067 Delta-E= 0.484414838802 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.76D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.26049870947 IErMin= 1 ErrMin= 1.43D-02 ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D+00 BMatP= 3.87D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D+00 0.266D+00 Coeff: 0.734D+00 0.266D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.62D-04 MaxDP=3.41D-02 DE= 4.84D-01 OVMax= 2.02D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 7.77D-04 CP: 9.80D-01 3.21D-01 E= -2369.72263426018 Delta-E= -0.946550389511 Rises=F Damp=F DIIS: error= 9.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.72263426018 IErMin= 3 ErrMin= 9.14D-03 ErrMax= 9.14D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-01 BMatP= 3.87D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-01 0.255D+00 0.698D+00 Coeff: 0.470D-01 0.255D+00 0.698D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.53D-04 MaxDP=6.31D-02 DE=-9.47D-01 OVMax= 2.47D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.69D-04 CP: 9.79D-01 5.42D-01 5.76D-01 E= -2369.84307806799 Delta-E= -0.120443807806 Rises=F Damp=F DIIS: error= 6.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.84307806799 IErMin= 4 ErrMin= 6.26D-03 ErrMax= 6.26D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-02 BMatP= 1.62D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01 0.138D+00 0.460D+00 0.391D+00 Coeff: 0.106D-01 0.138D+00 0.460D+00 0.391D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.19D-04 MaxDP=5.00D-02 DE=-1.20D-01 OVMax= 1.85D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 1.16D-04 CP: 9.80D-01 4.96D-01 6.98D-01 2.50D-01 E= -2369.90541788178 Delta-E= -0.062339813798 Rises=F Damp=F DIIS: error= 2.22D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.90541788178 IErMin= 5 ErrMin= 2.22D-03 ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.59D-03 BMatP= 4.66D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03 0.291D-01 0.145D+00 0.280D+00 0.545D+00 Coeff: 0.473D-03 0.291D-01 0.145D+00 0.280D+00 0.545D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.99D-05 MaxDP=1.26D-02 DE=-6.23D-02 OVMax= 5.08D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 5.09D-05 CP: 9.80D-01 5.01D-01 6.89D-01 3.77D-01 5.15D-01 E= -2369.91277166140 Delta-E= -0.007353779619 Rises=F Damp=F DIIS: error= 9.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.91277166140 IErMin= 6 ErrMin= 9.15D-04 ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-03 BMatP= 6.59D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04 0.622D-02 0.544D-01 0.161D+00 0.380D+00 0.399D+00 Coeff: -0.380D-04 0.622D-02 0.544D-01 0.161D+00 0.380D+00 0.399D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=2.77D-03 DE=-7.35D-03 OVMax= 9.82D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.76D-05 CP: 9.80D-01 5.00D-01 6.87D-01 3.96D-01 6.02D-01 CP: 4.69D-01 E= -2369.91418161761 Delta-E= -0.001409956209 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91418161761 IErMin= 7 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-04 BMatP= 1.30D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-04 0.267D-03 0.129D-01 0.610D-01 0.153D+00 0.248D+00 Coeff-Com: 0.525D+00 Coeff: -0.739D-04 0.267D-03 0.129D-01 0.610D-01 0.153D+00 0.248D+00 Coeff: 0.525D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.99D-06 MaxDP=9.13D-04 DE=-1.41D-03 OVMax= 3.68D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2369.91294809062 Delta-E= 0.001233526988 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.91294809062 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-05 BMatP= 2.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.99D-06 MaxDP=9.13D-04 DE= 1.23D-03 OVMax= 4.86D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2369.91278809406 Delta-E= 0.000159996567 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.91294809062 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-04 BMatP= 2.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D+00 0.289D+00 Coeff: 0.711D+00 0.289D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.61D-03 DE= 1.60D-04 OVMax= 4.36D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 9.06D-06 CP: 1.00D+00 7.25D-01 E= -2369.91297682619 Delta-E= -0.000188732137 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.91297682619 IErMin= 3 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.71D-06 BMatP= 2.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D+00 0.187D+00 0.443D+00 Coeff: 0.371D+00 0.187D+00 0.443D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=6.90D-04 DE=-1.89D-04 OVMax= 1.94D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 3.49D-06 CP: 1.00D+00 7.43D-01 8.11D-01 E= -2369.91297994309 Delta-E= -0.000003116892 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.91297994309 IErMin= 4 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-06 BMatP= 5.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-01 0.661D-01 0.411D+00 0.442D+00 Coeff: 0.809D-01 0.661D-01 0.411D+00 0.442D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=3.74D-04 DE=-3.12D-06 OVMax= 1.18D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 7.44D-01 9.05D-01 5.02D-01 E= -2369.91298324189 Delta-E= -0.000003298805 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91298324189 IErMin= 5 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-07 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.195D-01 0.251D+00 0.356D+00 0.375D+00 Coeff: -0.190D-02 0.195D-01 0.251D+00 0.356D+00 0.375D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=1.31D-04 DE=-3.30D-06 OVMax= 3.38D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 7.54D-01 8.88D-01 5.51D-01 4.33D-01 E= -2369.91298399025 Delta-E= -0.000000748359 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.91298399025 IErMin= 6 ErrMin= 3.33D-06 ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-08 BMatP= 6.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.999D-02 0.149D+00 0.218D+00 0.252D+00 0.376D+00 Coeff: -0.497D-02 0.999D-02 0.149D+00 0.218D+00 0.252D+00 0.376D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=2.82D-05 DE=-7.48D-07 OVMax= 1.09D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 7.52D-01 8.92D-01 5.57D-01 4.42D-01 CP: 6.21D-01 E= -2369.91298402079 Delta-E= -0.000000030544 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91298402079 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.420D-02 0.660D-01 0.976D-01 0.117D+00 0.256D+00 Coeff-Com: 0.462D+00 Coeff: -0.269D-02 0.420D-02 0.660D-01 0.976D-01 0.117D+00 0.256D+00 Coeff: 0.462D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=9.65D-06 DE=-3.05D-08 OVMax= 3.96D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 7.53D-01 8.91D-01 5.53D-01 4.45D-01 CP: 6.88D-01 6.70D-01 E= -2369.91298402392 Delta-E= -0.000000003123 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.91298402392 IErMin= 8 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-03 0.111D-02 0.191D-01 0.285D-01 0.355D-01 0.108D+00 Coeff-Com: 0.312D+00 0.497D+00 Coeff: -0.999D-03 0.111D-02 0.191D-01 0.285D-01 0.355D-01 0.108D+00 Coeff: 0.312D+00 0.497D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.92D-06 DE=-3.12D-09 OVMax= 1.14D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 7.53D-01 8.92D-01 5.55D-01 4.45D-01 CP: 6.79D-01 7.34D-01 6.96D-01 E= -2369.91298402430 Delta-E= -0.000000000385 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.91298402430 IErMin= 9 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.05D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-03 0.409D-03 0.756D-02 0.114D-01 0.146D-01 0.513D-01 Coeff-Com: 0.176D+00 0.349D+00 0.390D+00 Coeff: -0.451D-03 0.409D-03 0.756D-02 0.114D-01 0.146D-01 0.513D-01 Coeff: 0.176D+00 0.349D+00 0.390D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=7.79D-07 DE=-3.85D-10 OVMax= 3.38D-06 SCF Done: E(RB97D) = -2369.91298402 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0032 KE= 2.362254503853D+03 PE=-1.569388520423D+04 EE= 5.894415433568D+03 Leave Link 502 at Mon Jul 4 10:08:32 2016, MaxMem= 2147483648 cpu: 2758.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 10:08:34 2016, MaxMem= 2147483648 cpu: 10.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 10:08:34 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 10:09:41 2016, MaxMem= 2147483648 cpu: 444.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.98470339D-03 9.30906928D-01 7.65198329D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001551105 0.000458112 -0.002705729 2 15 -0.001495941 0.001388177 0.002393718 3 6 -0.002730763 -0.000910829 -0.000266537 4 6 0.001519622 -0.000341323 -0.001619313 5 6 0.000730085 0.002095066 0.002234312 6 1 0.000124088 0.000172782 0.000199804 7 6 -0.004057766 -0.001864740 -0.000682895 8 6 0.002973503 -0.000506195 -0.001736804 9 1 0.000215387 -0.000026615 -0.000098849 10 6 0.000028545 0.001780093 0.001720582 11 6 -0.001775761 0.000466537 0.000716157 12 1 -0.000276345 -0.000739240 0.000099729 13 6 0.001928092 0.001236104 0.000385508 14 1 -0.000540304 0.000587635 -0.000564214 15 6 -0.000909044 -0.001995069 -0.001495976 16 1 -0.000728123 -0.000761026 0.001397272 17 6 -0.000714379 0.003851886 -0.001557140 18 6 0.000649782 -0.000315179 -0.001850786 19 6 0.000605164 -0.002447380 0.001847077 20 1 0.000247220 -0.000063012 0.000218481 21 6 -0.000876118 0.005569369 -0.001029887 22 6 0.000167434 -0.001430461 -0.002315729 23 1 -0.000462330 0.000381120 0.000872415 24 6 0.000965382 -0.002727751 0.000884596 25 6 0.002196896 0.000799271 0.001332680 26 1 0.000122030 -0.000231147 -0.000389683 27 6 0.000893984 -0.001738143 0.001262237 28 1 0.000979299 0.000437949 -0.000271111 29 6 0.001017546 0.002578527 -0.001538713 30 1 0.001019652 -0.001176823 0.000696764 31 6 0.002683026 -0.000918238 0.000585064 32 6 -0.001588107 0.000329379 0.001649280 33 6 -0.000544674 0.001268671 -0.002874468 34 1 -0.000107826 0.000106581 -0.000223025 35 6 0.003924098 -0.001799929 0.001310194 36 6 -0.002994976 0.000310234 0.001689808 37 1 -0.000228748 0.000017781 0.000105531 38 6 0.000097870 0.001086340 -0.002143383 39 6 0.001784391 0.000102808 -0.000821652 40 1 0.000237628 -0.000753550 0.000157431 41 6 -0.002074732 0.001140963 -0.000375866 42 1 0.000563148 0.000655365 0.000465771 43 6 0.000805900 -0.001437106 0.002062659 44 1 0.000661893 -0.001202226 -0.001055430 45 6 0.000964620 0.004099301 0.000223571 46 6 -0.000660443 0.000345288 0.001844918 47 6 -0.000761611 -0.002874171 -0.000955147 48 1 -0.000252354 -0.000116359 -0.000187696 49 6 0.001209294 0.005539803 -0.000829743 50 6 -0.000228134 -0.000589158 0.002651356 51 1 0.000473663 0.000049196 -0.000943456 52 6 -0.001126348 -0.002804996 0.000039739 53 6 -0.002166513 0.000440127 -0.001548727 54 1 -0.000127573 -0.000084473 0.000445570 55 6 -0.001006629 -0.001999217 -0.000633965 56 1 0.000681570 0.000349093 -0.000062373 57 6 -0.000852703 0.002989597 0.000606741 58 1 -0.001082482 -0.001273262 -0.000289870 59 14 -0.000131684 -0.004186701 0.000693341 60 1 0.000413903 0.000058968 0.000562441 61 1 -0.000949611 0.000558584 0.000104271 62 1 -0.001049396 0.000364879 0.000234972 63 1 0.000516262 0.000704205 0.000222422 64 1 0.000141263 -0.000284535 -0.000928435 65 1 -0.000363813 -0.000860389 0.000271330 66 1 0.000291999 0.000626474 0.000763002 67 1 -0.000638097 0.000070531 -0.000726644 68 1 -0.000710613 -0.000385495 0.000522707 69 1 0.001906178 0.000201130 -0.000064282 70 1 -0.000415498 -0.000104295 -0.000553913 71 1 -0.000660113 0.000388834 -0.000059923 72 1 -0.000184891 -0.001185026 0.000653685 73 1 0.000698036 -0.001199320 -0.000180138 74 1 0.000681363 -0.000573717 -0.000360599 75 1 -0.001890622 0.000319841 -0.000023351 76 1 0.000108826 -0.001343107 -0.000227772 77 1 -0.000762873 -0.001028476 0.000548366 78 1 -0.000252431 0.000361159 -0.000925925 79 1 0.000650284 0.000274968 0.000671321 80 1 0.001062222 0.000206073 -0.000333026 81 1 -0.000483506 0.000626596 -0.000450616 82 1 -0.000074130 -0.000314531 0.000904554 83 1 0.000445756 -0.000802187 -0.000348586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005569369 RMS 0.001349787 Leave Link 716 at Mon Jul 4 10:09:41 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048206901 RMS 0.003031797 Search for a local minimum. Step number 2 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30318D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.51D-02 DEPred=-2.79D-02 R=-5.42D-01 Trust test=-5.42D-01 RLast= 4.68D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78230. Iteration 1 RMS(Cart)= 0.31651289 RMS(Int)= 0.00911082 Iteration 2 RMS(Cart)= 0.26070795 RMS(Int)= 0.00320338 Iteration 3 RMS(Cart)= 0.00996465 RMS(Int)= 0.00005439 Iteration 4 RMS(Cart)= 0.00001095 RMS(Int)= 0.00005418 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005418 ITry= 1 IFail=0 DXMaxC= 2.19D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46405 0.00211 -0.00471 0.00000 -0.00471 3.45934 R2 3.46574 0.00034 -0.00411 0.00000 -0.00411 3.46163 R3 4.17450 -0.00526 -0.02766 0.00000 -0.02766 4.14684 R4 3.46412 0.00210 -0.00473 0.00000 -0.00473 3.45939 R5 3.46577 0.00035 -0.00412 0.00000 -0.00412 3.46165 R6 4.17526 -0.00526 -0.02768 0.00000 -0.02768 4.14757 R7 2.68767 -0.00021 0.00323 0.00000 0.00323 2.69090 R8 2.69202 0.00010 0.00287 0.00000 0.00287 2.69489 R9 2.64847 -0.00084 0.00554 0.00000 0.00554 2.65401 R10 2.86732 -0.00165 0.00725 0.00000 0.00725 2.87457 R11 2.06098 -0.00028 0.00276 0.00000 0.00276 2.06374 R12 2.64208 -0.00115 0.00588 0.00000 0.00588 2.64796 R13 2.64112 -0.00111 0.00593 0.00000 0.00593 2.64705 R14 2.86637 -0.00193 0.00583 0.00000 0.00583 2.87220 R15 2.06071 -0.00023 0.00258 0.00000 0.00258 2.06329 R16 2.64715 -0.00100 0.00517 0.00000 0.00517 2.65232 R17 2.86985 -0.00197 0.00669 0.00000 0.00669 2.87654 R18 2.07658 -0.00076 0.00468 0.00000 0.00468 2.08125 R19 2.07707 -0.00077 0.00421 0.00000 0.00421 2.08128 R20 2.07658 -0.00093 0.00505 0.00000 0.00505 2.08164 R21 2.08183 -0.00073 0.00391 0.00000 0.00391 2.08574 R22 2.07751 -0.00085 0.00460 0.00000 0.00460 2.08210 R23 2.07638 -0.00091 0.00468 0.00000 0.00468 2.08106 R24 2.07692 -0.00128 0.00438 0.00000 0.00438 2.08130 R25 2.07541 -0.00107 0.00502 0.00000 0.00502 2.08043 R26 2.07911 -0.00080 0.00479 0.00000 0.00479 2.08390 R27 2.68810 -0.00425 0.00101 0.00000 0.00101 2.68911 R28 2.68438 0.00035 0.00307 0.00000 0.00306 2.68744 R29 2.64645 -0.00039 0.00529 0.00000 0.00529 2.65174 R30 2.86443 -0.00132 0.00646 0.00000 0.00646 2.87089 R31 2.06179 -0.00032 0.00295 0.00000 0.00295 2.06474 R32 2.64074 0.00089 0.00620 0.00000 0.00621 2.64696 R33 2.63753 0.00125 0.00576 0.00000 0.00577 2.64330 R34 2.86439 -0.00113 0.00588 0.00000 0.00588 2.87026 R35 2.05789 0.00070 0.00251 0.00000 0.00251 2.06040 R36 2.64169 0.00136 0.00491 0.00000 0.00491 2.64660 R37 2.86292 0.00075 0.00621 0.00000 0.00621 2.86913 R38 2.07506 -0.00009 0.00400 0.00000 0.00400 2.07906 R39 2.07628 -0.00120 0.00539 0.00000 0.00539 2.08168 R40 2.06969 0.00132 0.00425 0.00000 0.00425 2.07394 R41 2.07878 -0.00084 0.00440 0.00000 0.00440 2.08318 R42 2.07521 -0.00064 0.00485 0.00000 0.00485 2.08007 R43 2.07886 -0.00011 0.00411 0.00000 0.00411 2.08297 R44 2.06923 0.00124 0.00460 0.00000 0.00460 2.07383 R45 2.07413 -0.00021 0.00460 0.00000 0.00460 2.07873 R46 2.08072 -0.00134 0.00453 0.00000 0.00453 2.08525 R47 2.68556 -0.00022 0.00332 0.00000 0.00332 2.68887 R48 2.69425 0.00010 0.00277 0.00000 0.00277 2.69703 R49 2.65060 -0.00081 0.00548 0.00000 0.00548 2.65608 R50 2.86737 -0.00166 0.00723 0.00000 0.00723 2.87460 R51 2.06072 -0.00026 0.00274 0.00000 0.00274 2.06345 R52 2.63997 -0.00121 0.00598 0.00000 0.00598 2.64595 R53 2.64323 -0.00106 0.00584 0.00000 0.00584 2.64907 R54 2.86636 -0.00194 0.00586 0.00000 0.00586 2.87222 R55 2.06099 -0.00024 0.00260 0.00000 0.00260 2.06359 R56 2.64508 -0.00103 0.00523 0.00000 0.00523 2.65031 R57 2.86989 -0.00195 0.00670 0.00000 0.00670 2.87659 R58 2.07662 -0.00077 0.00470 0.00000 0.00470 2.08132 R59 2.07708 -0.00077 0.00420 0.00000 0.00420 2.08128 R60 2.07660 -0.00092 0.00504 0.00000 0.00504 2.08165 R61 2.08178 -0.00070 0.00393 0.00000 0.00393 2.08571 R62 2.07640 -0.00092 0.00477 0.00000 0.00477 2.08117 R63 2.07745 -0.00084 0.00451 0.00000 0.00451 2.08197 R64 2.07685 -0.00126 0.00439 0.00000 0.00439 2.08123 R65 2.07542 -0.00107 0.00503 0.00000 0.00503 2.08045 R66 2.07908 -0.00079 0.00479 0.00000 0.00479 2.08387 R67 2.68812 -0.00427 0.00101 0.00000 0.00100 2.68912 R68 2.68439 0.00035 0.00306 0.00000 0.00305 2.68744 R69 2.64647 -0.00040 0.00529 0.00000 0.00529 2.65176 R70 2.86447 -0.00132 0.00647 0.00000 0.00647 2.87094 R71 2.06180 -0.00032 0.00294 0.00000 0.00294 2.06474 R72 2.64075 0.00088 0.00621 0.00000 0.00621 2.64697 R73 2.63753 0.00126 0.00576 0.00000 0.00577 2.64329 R74 2.86439 -0.00113 0.00587 0.00000 0.00587 2.87026 R75 2.05790 0.00070 0.00250 0.00000 0.00250 2.06040 R76 2.64167 0.00136 0.00491 0.00000 0.00491 2.64658 R77 2.86294 0.00074 0.00622 0.00000 0.00622 2.86916 R78 2.07505 -0.00008 0.00400 0.00000 0.00400 2.07905 R79 2.07629 -0.00120 0.00539 0.00000 0.00539 2.08168 R80 2.06970 0.00132 0.00425 0.00000 0.00425 2.07396 R81 2.07886 -0.00011 0.00410 0.00000 0.00410 2.08296 R82 2.07522 -0.00064 0.00485 0.00000 0.00485 2.08007 R83 2.07878 -0.00084 0.00440 0.00000 0.00440 2.08318 R84 2.06927 0.00122 0.00460 0.00000 0.00460 2.07387 R85 2.07413 -0.00021 0.00459 0.00000 0.00459 2.07872 R86 2.08072 -0.00134 0.00453 0.00000 0.00453 2.08525 A1 1.87155 0.00602 0.00887 0.00000 0.00910 1.88065 A2 1.98924 0.00798 0.03114 0.00000 0.03148 2.02072 A3 2.32727 -0.01555 -0.07011 0.00000 -0.07011 2.25716 A4 1.87162 0.00596 0.00877 0.00000 0.00899 1.88061 A5 1.98889 0.00802 0.03115 0.00000 0.03148 2.02038 A6 2.32633 -0.01555 -0.07016 0.00000 -0.07017 2.25616 A7 2.16632 -0.00081 0.00043 0.00000 0.00043 2.16676 A8 2.03905 0.00146 -0.00268 0.00000 -0.00268 2.03637 A9 2.07730 -0.00064 0.00209 0.00000 0.00209 2.07939 A10 2.08104 -0.00022 0.00095 0.00000 0.00095 2.08198 A11 2.15719 0.00108 -0.00417 0.00000 -0.00417 2.15302 A12 2.04464 -0.00086 0.00320 0.00000 0.00320 2.04784 A13 2.07315 -0.00088 0.00348 0.00000 0.00348 2.07663 A14 2.13015 0.00160 -0.00682 0.00000 -0.00682 2.12333 A15 2.07974 -0.00072 0.00332 0.00000 0.00332 2.08306 A16 2.06696 -0.00210 0.00940 0.00000 0.00940 2.07636 A17 2.10520 0.00112 -0.00477 0.00000 -0.00476 2.10043 A18 2.11087 0.00098 -0.00462 0.00000 -0.00462 2.10625 A19 2.08482 -0.00091 0.00396 0.00000 0.00396 2.08879 A20 2.12268 0.00195 -0.00821 0.00000 -0.00821 2.11448 A21 2.07567 -0.00104 0.00425 0.00000 0.00425 2.07992 A22 2.08816 -0.00058 0.00257 0.00000 0.00257 2.09073 A23 2.13562 0.00214 -0.00846 0.00000 -0.00846 2.12716 A24 2.05923 -0.00155 0.00585 0.00000 0.00585 2.06508 A25 1.94268 0.00013 -0.00464 0.00000 -0.00464 1.93804 A26 1.94200 0.00084 -0.00352 0.00000 -0.00352 1.93848 A27 1.92140 0.00018 0.00050 0.00000 0.00050 1.92190 A28 1.86557 -0.00039 0.00422 0.00000 0.00422 1.86979 A29 1.90139 -0.00024 0.00109 0.00000 0.00109 1.90248 A30 1.88897 -0.00057 0.00268 0.00000 0.00268 1.89165 A31 1.92801 0.00074 -0.00409 0.00000 -0.00409 1.92392 A32 1.93685 0.00032 -0.00179 0.00000 -0.00179 1.93506 A33 1.93812 0.00027 -0.00170 0.00000 -0.00170 1.93642 A34 1.87953 -0.00064 0.00382 0.00000 0.00382 1.88335 A35 1.88340 -0.00053 0.00305 0.00000 0.00305 1.88646 A36 1.89602 -0.00022 0.00106 0.00000 0.00106 1.89708 A37 1.93721 0.00144 -0.00630 0.00000 -0.00629 1.93091 A38 1.92352 0.00013 0.00067 0.00000 0.00067 1.92419 A39 1.93246 0.00016 -0.00296 0.00000 -0.00296 1.92950 A40 1.89912 -0.00091 0.00403 0.00000 0.00403 1.90316 A41 1.86892 -0.00063 0.00304 0.00000 0.00305 1.87197 A42 1.90129 -0.00027 0.00177 0.00000 0.00177 1.90306 A43 2.15114 -0.00715 -0.00753 0.00000 -0.00744 2.14370 A44 2.04583 0.00542 0.00781 0.00000 0.00790 2.05372 A45 2.08076 0.00194 0.00279 0.00000 0.00283 2.08359 A46 2.07646 0.00059 0.00234 0.00000 0.00232 2.07878 A47 2.15758 -0.00542 -0.01013 0.00000 -0.01012 2.14746 A48 2.04909 0.00483 0.00781 0.00000 0.00782 2.05692 A49 2.07055 -0.00016 0.00451 0.00000 0.00452 2.07507 A50 2.12968 0.00046 -0.00887 0.00000 -0.00887 2.12081 A51 2.08295 -0.00030 0.00433 0.00000 0.00434 2.08729 A52 2.06986 -0.00221 0.01039 0.00000 0.01040 2.08025 A53 2.09526 0.00215 -0.00483 0.00000 -0.00483 2.09043 A54 2.11802 0.00006 -0.00559 0.00000 -0.00559 2.11243 A55 2.08692 -0.00110 0.00363 0.00000 0.00363 2.09055 A56 2.11988 0.00190 -0.00801 0.00000 -0.00801 2.11187 A57 2.07639 -0.00080 0.00437 0.00000 0.00437 2.08076 A58 2.08956 -0.00266 0.00131 0.00000 0.00130 2.09086 A59 2.12202 0.00384 -0.00534 0.00000 -0.00532 2.11670 A60 2.07038 -0.00114 0.00458 0.00000 0.00460 2.07498 A61 1.94153 0.00037 -0.00455 0.00000 -0.00455 1.93698 A62 1.91736 0.00090 0.00112 0.00000 0.00112 1.91848 A63 1.94197 -0.00029 -0.00472 0.00000 -0.00471 1.93726 A64 1.89782 -0.00056 0.00445 0.00000 0.00445 1.90227 A65 1.86772 -0.00043 0.00222 0.00000 0.00223 1.86994 A66 1.89591 -0.00004 0.00179 0.00000 0.00179 1.89770 A67 1.93440 0.00059 -0.00180 0.00000 -0.00180 1.93260 A68 1.93911 0.00016 -0.00174 0.00000 -0.00174 1.93737 A69 1.93010 0.00062 -0.00429 0.00000 -0.00429 1.92581 A70 1.89346 -0.00034 0.00184 0.00000 0.00184 1.89529 A71 1.88087 -0.00091 0.00461 0.00000 0.00461 1.88548 A72 1.88401 -0.00017 0.00174 0.00000 0.00174 1.88575 A73 1.94028 0.00142 -0.00531 0.00000 -0.00531 1.93498 A74 1.92599 -0.00007 0.00020 0.00000 0.00020 1.92619 A75 1.92257 0.00144 -0.00318 0.00000 -0.00318 1.91939 A76 1.89059 -0.00037 0.00033 0.00000 0.00033 1.89092 A77 1.87624 -0.00148 0.00526 0.00000 0.00527 1.88151 A78 1.90704 -0.00103 0.00296 0.00000 0.00296 1.91000 A79 2.16664 -0.00075 0.00053 0.00000 0.00053 2.16717 A80 2.03886 0.00139 -0.00278 0.00000 -0.00278 2.03608 A81 2.07722 -0.00064 0.00210 0.00000 0.00210 2.07932 A82 2.08105 -0.00027 0.00111 0.00000 0.00111 2.08217 A83 2.15803 0.00113 -0.00425 0.00000 -0.00426 2.15377 A84 2.04377 -0.00087 0.00312 0.00000 0.00312 2.04689 A85 2.07379 -0.00090 0.00360 0.00000 0.00360 2.07739 A86 2.13024 0.00165 -0.00702 0.00000 -0.00702 2.12323 A87 2.07901 -0.00074 0.00339 0.00000 0.00339 2.08240 A88 2.06690 -0.00209 0.00940 0.00000 0.00940 2.07629 A89 2.11075 0.00099 -0.00456 0.00000 -0.00456 2.10619 A90 2.10539 0.00111 -0.00483 0.00000 -0.00482 2.10057 A91 2.08563 -0.00088 0.00388 0.00000 0.00388 2.08951 A92 2.12268 0.00190 -0.00801 0.00000 -0.00801 2.11467 A93 2.07487 -0.00102 0.00413 0.00000 0.00413 2.07900 A94 2.08820 -0.00054 0.00239 0.00000 0.00239 2.09059 A95 2.13517 0.00208 -0.00841 0.00000 -0.00841 2.12676 A96 2.05965 -0.00153 0.00598 0.00000 0.00598 2.06563 A97 1.94248 0.00014 -0.00466 0.00000 -0.00466 1.93782 A98 1.94233 0.00083 -0.00354 0.00000 -0.00354 1.93879 A99 1.92133 0.00017 0.00051 0.00000 0.00051 1.92184 A100 1.86568 -0.00039 0.00419 0.00000 0.00420 1.86988 A101 1.90134 -0.00024 0.00111 0.00000 0.00111 1.90246 A102 1.88884 -0.00057 0.00271 0.00000 0.00271 1.89156 A103 1.92803 0.00078 -0.00400 0.00000 -0.00400 1.92404 A104 1.93789 0.00024 -0.00149 0.00000 -0.00149 1.93641 A105 1.93707 0.00036 -0.00203 0.00000 -0.00203 1.93504 A106 1.88351 -0.00055 0.00292 0.00000 0.00292 1.88643 A107 1.87975 -0.00068 0.00384 0.00000 0.00384 1.88359 A108 1.89568 -0.00022 0.00110 0.00000 0.00110 1.89678 A109 1.93728 0.00142 -0.00630 0.00000 -0.00630 1.93098 A110 1.92337 0.00014 0.00068 0.00000 0.00068 1.92405 A111 1.93253 0.00016 -0.00296 0.00000 -0.00296 1.92957 A112 1.89915 -0.00090 0.00403 0.00000 0.00403 1.90318 A113 1.86896 -0.00062 0.00304 0.00000 0.00305 1.87201 A114 1.90124 -0.00027 0.00177 0.00000 0.00177 1.90302 A115 2.15130 -0.00719 -0.00756 0.00000 -0.00747 2.14383 A116 2.04562 0.00546 0.00786 0.00000 0.00794 2.05356 A117 2.08077 0.00193 0.00279 0.00000 0.00283 2.08360 A118 2.07643 0.00060 0.00234 0.00000 0.00232 2.07875 A119 2.15763 -0.00543 -0.01014 0.00000 -0.01013 2.14750 A120 2.04907 0.00483 0.00783 0.00000 0.00784 2.05691 A121 2.07055 -0.00016 0.00451 0.00000 0.00452 2.07507 A122 2.12970 0.00046 -0.00886 0.00000 -0.00886 2.12083 A123 2.08293 -0.00030 0.00433 0.00000 0.00433 2.08727 A124 2.06986 -0.00221 0.01039 0.00000 0.01039 2.08025 A125 2.09528 0.00215 -0.00483 0.00000 -0.00483 2.09045 A126 2.11800 0.00006 -0.00558 0.00000 -0.00558 2.11241 A127 2.08692 -0.00110 0.00363 0.00000 0.00363 2.09055 A128 2.11987 0.00190 -0.00801 0.00000 -0.00801 2.11186 A129 2.07640 -0.00080 0.00437 0.00000 0.00437 2.08077 A130 2.08958 -0.00266 0.00132 0.00000 0.00130 2.09088 A131 2.12199 0.00384 -0.00535 0.00000 -0.00533 2.11667 A132 2.07038 -0.00114 0.00459 0.00000 0.00461 2.07499 A133 1.94158 0.00038 -0.00456 0.00000 -0.00456 1.93702 A134 1.91731 0.00090 0.00113 0.00000 0.00112 1.91843 A135 1.94200 -0.00030 -0.00471 0.00000 -0.00471 1.93729 A136 1.89779 -0.00056 0.00445 0.00000 0.00445 1.90224 A137 1.86769 -0.00043 0.00222 0.00000 0.00223 1.86992 A138 1.89595 -0.00004 0.00178 0.00000 0.00178 1.89773 A139 1.93013 0.00062 -0.00429 0.00000 -0.00429 1.92584 A140 1.93909 0.00016 -0.00174 0.00000 -0.00174 1.93735 A141 1.93439 0.00058 -0.00180 0.00000 -0.00180 1.93260 A142 1.88402 -0.00017 0.00174 0.00000 0.00174 1.88576 A143 1.88087 -0.00091 0.00461 0.00000 0.00461 1.88548 A144 1.89344 -0.00034 0.00184 0.00000 0.00184 1.89528 A145 1.94025 0.00142 -0.00531 0.00000 -0.00531 1.93494 A146 1.92599 -0.00007 0.00020 0.00000 0.00021 1.92620 A147 1.92260 0.00144 -0.00318 0.00000 -0.00318 1.91942 A148 1.89058 -0.00037 0.00034 0.00000 0.00034 1.89092 A149 1.87624 -0.00148 0.00526 0.00000 0.00526 1.88150 A150 1.90704 -0.00103 0.00296 0.00000 0.00296 1.91000 A151 1.98682 -0.04821 -0.15930 0.00000 -0.15930 1.82752 D1 2.06769 -0.00561 -0.04086 0.00000 -0.04062 2.02707 D2 -1.03904 -0.00582 -0.03580 0.00000 -0.03556 -1.07460 D3 -0.68258 0.00173 0.03383 0.00000 0.03358 -0.64900 D4 2.49387 0.00152 0.03889 0.00000 0.03865 2.53252 D5 -0.73267 -0.00024 0.04729 0.00000 0.04750 -0.68518 D6 2.29586 0.00211 0.08908 0.00000 0.08930 2.38516 D7 1.90918 -0.00000 -0.00237 0.00000 -0.00260 1.90658 D8 -1.34548 0.00235 0.03942 0.00000 0.03921 -1.30627 D9 2.54204 0.00334 0.06742 0.00000 0.06736 2.60940 D10 -0.07490 0.00407 0.12820 0.00000 0.12826 0.05336 D11 2.06902 -0.00565 -0.04083 0.00000 -0.04059 2.02843 D12 -1.03918 -0.00586 -0.03574 0.00000 -0.03549 -1.07467 D13 -0.67868 0.00172 0.03392 0.00000 0.03368 -0.64500 D14 2.49631 0.00151 0.03901 0.00000 0.03877 2.53508 D15 -0.73146 -0.00027 0.04734 0.00000 0.04755 -0.68392 D16 2.29654 0.00209 0.08910 0.00000 0.08933 2.38587 D17 1.90738 -0.00002 -0.00214 0.00000 -0.00236 1.90502 D18 -1.34779 0.00234 0.03963 0.00000 0.03942 -1.30837 D19 2.54179 0.00331 0.06753 0.00000 0.06747 2.60926 D20 -0.07208 0.00404 0.12818 0.00000 0.12824 0.05617 D21 -3.11272 -0.00018 0.00138 0.00000 0.00138 -3.11134 D22 0.00101 -0.00047 0.00035 0.00000 0.00035 0.00135 D23 -0.00670 0.00008 -0.00389 0.00000 -0.00389 -0.01059 D24 3.10703 -0.00022 -0.00493 0.00000 -0.00493 3.10211 D25 3.10639 0.00020 -0.00168 0.00000 -0.00168 3.10471 D26 -0.01489 -0.00038 0.00048 0.00000 0.00048 -0.01441 D27 -0.00221 0.00001 0.00315 0.00000 0.00315 0.00094 D28 -3.12349 -0.00058 0.00531 0.00000 0.00531 -3.11818 D29 3.13034 -0.00009 0.00079 0.00000 0.00079 3.13112 D30 0.00714 -0.00011 0.00222 0.00000 0.00222 0.00936 D31 0.01482 0.00016 0.00187 0.00000 0.00187 0.01670 D32 -3.10837 0.00014 0.00331 0.00000 0.00331 -3.10507 D33 -0.72922 0.00014 -0.00097 0.00000 -0.00097 -0.73019 D34 1.34960 0.00028 -0.00103 0.00000 -0.00103 1.34857 D35 -2.83942 0.00023 0.00037 0.00000 0.00037 -2.83905 D36 2.38505 -0.00015 -0.00201 0.00000 -0.00201 2.38304 D37 -1.81932 -0.00000 -0.00207 0.00000 -0.00207 -1.82139 D38 0.27485 -0.00005 -0.00067 0.00000 -0.00067 0.27417 D39 0.00155 0.00006 0.00024 0.00000 0.00024 0.00178 D40 -3.12142 0.00004 -0.00065 0.00000 -0.00065 -3.12208 D41 -3.12158 0.00004 0.00167 0.00000 0.00167 -3.11991 D42 0.03863 0.00002 0.00079 0.00000 0.00079 0.03942 D43 3.13484 0.00014 -0.00169 0.00000 -0.00169 3.13315 D44 -0.01086 0.00001 -0.00094 0.00000 -0.00094 -0.01179 D45 -0.02544 0.00015 -0.00080 0.00000 -0.00080 -0.02623 D46 3.11205 0.00003 -0.00004 0.00000 -0.00005 3.11201 D47 1.43551 -0.00003 0.00074 0.00000 0.00074 1.43626 D48 -0.64784 0.00008 -0.00023 0.00000 -0.00023 -0.64807 D49 -2.75866 -0.00004 0.00079 0.00000 0.00079 -2.75786 D50 -1.68699 -0.00001 -0.00031 0.00000 -0.00031 -1.68730 D51 2.51284 0.00010 -0.00128 0.00000 -0.00128 2.51157 D52 0.40203 -0.00002 -0.00026 0.00000 -0.00026 0.40177 D53 0.01121 -0.00004 -0.00080 0.00000 -0.00080 0.01041 D54 3.13337 0.00056 -0.00305 0.00000 -0.00305 3.13033 D55 -3.13447 -0.00016 -0.00005 0.00000 -0.00005 -3.13452 D56 -0.01230 0.00044 -0.00230 0.00000 -0.00230 -0.01460 D57 1.18844 0.00069 -0.00338 0.00000 -0.00338 1.18506 D58 -2.98957 0.00059 -0.00199 0.00000 -0.00199 -2.99156 D59 -0.88477 0.00045 -0.00127 0.00000 -0.00126 -0.88603 D60 -1.93316 0.00011 -0.00122 0.00000 -0.00122 -1.93437 D61 0.17202 0.00000 0.00017 0.00000 0.00017 0.17219 D62 2.27681 -0.00014 0.00089 0.00000 0.00090 2.27771 D63 3.03908 0.00112 0.04001 0.00000 0.04006 3.07914 D64 -0.09074 0.00071 0.03680 0.00000 0.03683 -0.05391 D65 0.01270 -0.00148 -0.00274 0.00000 -0.00273 0.00997 D66 -3.11712 -0.00189 -0.00595 0.00000 -0.00595 -3.12308 D67 -3.05408 -0.00021 -0.04106 0.00000 -0.04101 -3.09509 D68 0.03338 0.00078 -0.02611 0.00000 -0.02605 0.00733 D69 -0.02081 0.00141 -0.00139 0.00000 -0.00140 -0.02221 D70 3.06666 0.00241 0.01356 0.00000 0.01356 3.08021 D71 3.14009 0.00021 -0.00037 0.00000 -0.00037 3.13972 D72 -0.00255 0.00080 0.00637 0.00000 0.00638 0.00383 D73 -0.01255 0.00053 0.00256 0.00000 0.00257 -0.00998 D74 3.12800 0.00112 0.00930 0.00000 0.00932 3.13732 D75 1.34842 -0.00002 -0.00218 0.00000 -0.00218 1.34625 D76 -2.83249 0.00012 0.00118 0.00000 0.00118 -2.83130 D77 -0.73232 0.00047 0.00111 0.00000 0.00111 -0.73121 D78 -1.78157 -0.00040 -0.00532 0.00000 -0.00533 -1.78690 D79 0.32070 -0.00026 -0.00197 0.00000 -0.00197 0.31873 D80 2.42087 0.00009 -0.00204 0.00000 -0.00204 2.41883 D81 0.00036 0.00003 -0.00574 0.00000 -0.00575 -0.00540 D82 3.13119 -0.00031 -0.00779 0.00000 -0.00780 3.12339 D83 3.14089 0.00061 0.00104 0.00000 0.00104 -3.14125 D84 -0.01146 0.00028 -0.00100 0.00000 -0.00100 -0.01246 D85 3.13357 -0.00039 -0.00389 0.00000 -0.00388 3.12969 D86 -0.00868 -0.00015 0.00152 0.00000 0.00152 -0.00717 D87 0.00289 -0.00006 -0.00182 0.00000 -0.00182 0.00107 D88 -3.13937 0.00017 0.00359 0.00000 0.00358 -3.13579 D89 0.90301 0.00001 0.00179 0.00000 0.00179 0.90480 D90 3.00959 0.00007 0.00173 0.00000 0.00173 3.01132 D91 -1.18179 0.00037 -0.00004 0.00000 -0.00004 -1.18183 D92 -2.24964 -0.00035 -0.00019 0.00000 -0.00019 -2.24984 D93 -0.14306 -0.00028 -0.00025 0.00000 -0.00025 -0.14331 D94 1.94874 0.00001 -0.00202 0.00000 -0.00202 1.94672 D95 0.01903 -0.00060 0.00194 0.00000 0.00195 0.02098 D96 -3.07004 -0.00172 -0.01237 0.00000 -0.01234 -3.08238 D97 -3.12322 -0.00037 0.00732 0.00000 0.00732 -3.11590 D98 0.07090 -0.00149 -0.00699 0.00000 -0.00698 0.06392 D99 0.93515 -0.00029 -0.00651 0.00000 -0.00650 0.92865 D100 3.03326 0.00012 -0.00941 0.00000 -0.00941 3.02385 D101 -1.14277 -0.00027 -0.00766 0.00000 -0.00766 -1.15042 D102 -2.25999 0.00064 0.00823 0.00000 0.00823 -2.25176 D103 -0.16188 0.00106 0.00532 0.00000 0.00532 -0.15656 D104 1.94528 0.00066 0.00708 0.00000 0.00708 1.95235 D105 -3.11519 -0.00016 0.00142 0.00000 0.00142 -3.11377 D106 -0.00216 -0.00046 0.00036 0.00000 0.00036 -0.00180 D107 -0.00767 0.00008 -0.00388 0.00000 -0.00388 -0.01156 D108 3.10536 -0.00021 -0.00494 0.00000 -0.00494 3.10042 D109 3.10757 0.00021 -0.00167 0.00000 -0.00167 3.10590 D110 -0.01398 -0.00037 0.00047 0.00000 0.00047 -0.01350 D111 -0.00242 0.00002 0.00318 0.00000 0.00318 0.00076 D112 -3.12397 -0.00057 0.00532 0.00000 0.00532 -3.11864 D113 3.13174 -0.00009 0.00074 0.00000 0.00074 3.13249 D114 0.00868 -0.00012 0.00216 0.00000 0.00216 0.01083 D115 0.01686 0.00015 0.00186 0.00000 0.00186 0.01872 D116 -3.10621 0.00013 0.00327 0.00000 0.00327 -3.10294 D117 -0.72366 0.00014 -0.00091 0.00000 -0.00091 -0.72457 D118 1.35538 0.00029 -0.00103 0.00000 -0.00103 1.35435 D119 -2.83364 0.00023 0.00042 0.00000 0.00042 -2.83322 D120 2.38993 -0.00015 -0.00198 0.00000 -0.00198 2.38796 D121 -1.81421 0.00001 -0.00209 0.00000 -0.00210 -1.81630 D122 0.27996 -0.00005 -0.00065 0.00000 -0.00065 0.27931 D123 0.00069 0.00006 0.00030 0.00000 0.00030 0.00099 D124 -3.12243 0.00004 -0.00058 0.00000 -0.00058 -3.12301 D125 -3.12232 0.00004 0.00172 0.00000 0.00172 -3.12061 D126 0.03774 0.00001 0.00083 0.00000 0.00083 0.03858 D127 3.13492 0.00013 -0.00170 0.00000 -0.00170 3.13322 D128 -0.01124 0.00002 -0.00095 0.00000 -0.00095 -0.01219 D129 -0.02509 0.00015 -0.00081 0.00000 -0.00081 -0.02590 D130 3.11194 0.00004 -0.00007 0.00000 -0.00007 3.11187 D131 1.70670 0.00000 0.00035 0.00000 0.00035 1.70705 D132 -0.38232 0.00003 0.00027 0.00000 0.00027 -0.38205 D133 -2.49270 -0.00011 0.00125 0.00000 0.00125 -2.49144 D134 -1.41601 0.00001 -0.00069 0.00000 -0.00069 -1.41670 D135 2.77815 0.00004 -0.00078 0.00000 -0.00078 2.77737 D136 0.66778 -0.00010 0.00021 0.00000 0.00021 0.66798 D137 0.01211 -0.00005 -0.00083 0.00000 -0.00083 0.01129 D138 3.13452 0.00055 -0.00307 0.00000 -0.00306 3.13146 D139 -3.13401 -0.00016 -0.00009 0.00000 -0.00009 -3.13410 D140 -0.01160 0.00043 -0.00232 0.00000 -0.00232 -0.01393 D141 1.18757 0.00069 -0.00336 0.00000 -0.00336 1.18420 D142 -2.99047 0.00058 -0.00198 0.00000 -0.00198 -2.99245 D143 -0.88579 0.00044 -0.00125 0.00000 -0.00124 -0.88703 D144 -1.93429 0.00010 -0.00121 0.00000 -0.00121 -1.93551 D145 0.17086 0.00000 0.00017 0.00000 0.00017 0.17103 D146 2.27554 -0.00014 0.00091 0.00000 0.00091 2.27645 D147 3.03813 0.00113 0.04000 0.00000 0.04005 3.07818 D148 -0.09180 0.00071 0.03683 0.00000 0.03686 -0.05494 D149 0.01229 -0.00147 -0.00272 0.00000 -0.00272 0.00957 D150 -3.11764 -0.00189 -0.00590 0.00000 -0.00590 -3.12354 D151 -3.05321 -0.00021 -0.04104 0.00000 -0.04099 -3.09420 D152 0.03420 0.00078 -0.02609 0.00000 -0.02603 0.00817 D153 -0.02043 0.00141 -0.00141 0.00000 -0.00142 -0.02185 D154 3.06699 0.00240 0.01354 0.00000 0.01353 3.08053 D155 3.14021 0.00021 -0.00036 0.00000 -0.00036 3.13985 D156 -0.00247 0.00080 0.00636 0.00000 0.00637 0.00391 D157 -0.01232 0.00053 0.00254 0.00000 0.00255 -0.00977 D158 3.12819 0.00112 0.00926 0.00000 0.00928 3.13746 D159 1.34889 -0.00002 -0.00222 0.00000 -0.00222 1.34667 D160 -2.83207 0.00012 0.00114 0.00000 0.00115 -2.83092 D161 -0.73188 0.00047 0.00107 0.00000 0.00108 -0.73080 D162 -1.78121 -0.00040 -0.00533 0.00000 -0.00534 -1.78655 D163 0.32102 -0.00026 -0.00197 0.00000 -0.00197 0.31905 D164 2.42121 0.00009 -0.00204 0.00000 -0.00204 2.41917 D165 0.00063 0.00002 -0.00574 0.00000 -0.00575 -0.00513 D166 3.13147 -0.00031 -0.00778 0.00000 -0.00779 3.12369 D167 3.14113 0.00061 0.00102 0.00000 0.00103 -3.14103 D168 -0.01121 0.00028 -0.00101 0.00000 -0.00101 -0.01222 D169 3.13342 -0.00039 -0.00387 0.00000 -0.00386 3.12956 D170 -0.00898 -0.00015 0.00152 0.00000 0.00151 -0.00747 D171 0.00272 -0.00006 -0.00181 0.00000 -0.00181 0.00091 D172 -3.13968 0.00018 0.00357 0.00000 0.00357 -3.13612 D173 -1.18154 0.00037 -0.00004 0.00000 -0.00004 -1.18159 D174 3.00982 0.00007 0.00173 0.00000 0.00173 3.01155 D175 0.90328 0.00001 0.00178 0.00000 0.00178 0.90506 D176 1.94900 0.00001 -0.00201 0.00000 -0.00201 1.94698 D177 -0.14282 -0.00028 -0.00024 0.00000 -0.00024 -0.14306 D178 -2.24936 -0.00035 -0.00019 0.00000 -0.00019 -2.24956 D179 0.01900 -0.00060 0.00196 0.00000 0.00196 0.02097 D180 -3.07002 -0.00172 -0.01236 0.00000 -0.01233 -3.08234 D181 -3.12340 -0.00036 0.00731 0.00000 0.00731 -3.11609 D182 0.07077 -0.00148 -0.00700 0.00000 -0.00698 0.06379 D183 0.93523 -0.00029 -0.00651 0.00000 -0.00651 0.92873 D184 3.03332 0.00012 -0.00941 0.00000 -0.00941 3.02391 D185 -1.14268 -0.00027 -0.00765 0.00000 -0.00765 -1.15033 D186 -2.25995 0.00064 0.00822 0.00000 0.00822 -2.25173 D187 -0.16187 0.00106 0.00532 0.00000 0.00532 -0.15655 D188 1.94531 0.00066 0.00708 0.00000 0.00708 1.95239 Item Value Threshold Converged? Maximum Force 0.048207 0.000450 NO RMS Force 0.003032 0.000300 NO Maximum Displacement 2.187108 0.001800 NO RMS Displacement 0.575011 0.001200 NO Predicted change in Energy=-1.819023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 10:09:43 2016, MaxMem= 2147483648 cpu: 14.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.54D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.655932 -0.891914 -0.526283 2 15 0 -1.656105 -0.892346 0.526743 3 6 0 3.336825 -1.530911 -0.183649 4 6 0 3.675878 -2.319639 0.952405 5 6 0 5.007966 -2.725859 1.134016 6 1 0 5.264256 -3.322280 2.012221 7 6 0 6.016474 -2.365333 0.230466 8 6 0 5.683395 -1.578119 -0.879256 9 1 0 6.461491 -1.283815 -1.586419 10 6 0 4.362034 -1.161375 -1.103476 11 6 0 2.670221 -2.725799 2.018991 12 1 0 2.001083 -1.888123 2.271040 13 6 0 7.443851 -2.842625 0.442353 14 1 0 7.564694 -3.868901 0.054582 15 6 0 4.074937 -0.295059 -2.321737 16 1 0 3.807546 0.728605 -2.015723 17 6 0 1.731406 0.937455 -0.469095 18 6 0 2.510933 1.647846 0.486236 19 6 0 2.572057 3.047791 0.412054 20 1 0 3.170187 3.589855 1.148403 21 6 0 1.880594 3.759472 -0.576568 22 6 0 1.117073 3.057036 -1.514748 23 1 0 0.565990 3.601977 -2.281649 24 6 0 1.042919 1.658842 -1.483023 25 6 0 3.298237 0.960450 1.588795 26 1 0 4.225724 0.519363 1.194301 27 6 0 1.955537 5.276220 -0.605719 28 1 0 3.004205 5.615531 -0.586057 29 6 0 0.263728 0.940806 -2.570433 30 1 0 -0.453511 0.233399 -2.135142 31 6 0 -3.336915 -1.530724 0.182406 32 6 0 -3.674984 -2.320460 -0.951896 33 6 0 -5.007640 -2.728685 -1.133318 34 1 0 -5.263705 -3.327364 -2.009862 35 6 0 -6.016077 -2.367067 -0.231777 36 6 0 -5.683630 -1.577005 0.877457 37 1 0 -6.461784 -1.281208 1.584174 38 6 0 -4.363528 -1.159981 1.101931 39 6 0 -2.669998 -2.726568 -2.019158 40 1 0 -1.998575 -1.889894 -2.268593 41 6 0 -7.445663 -2.840893 -0.436498 42 1 0 -7.646155 -3.729819 0.186230 43 6 0 -4.076616 -0.292413 2.319380 44 1 0 -3.808046 0.730614 2.012402 45 6 0 -1.730769 0.937042 0.468819 46 6 0 -2.510038 1.647550 -0.486642 47 6 0 -2.571333 3.047480 -0.412147 48 1 0 -3.169358 3.589653 -1.148502 49 6 0 -1.880229 3.759027 0.576831 50 6 0 -1.116628 3.056491 1.514869 51 1 0 -0.565721 3.601334 2.281967 52 6 0 -1.042340 1.658320 1.482862 53 6 0 -3.296820 0.960344 -1.589727 54 1 0 -4.224617 0.519369 -1.195842 55 6 0 -1.955649 5.275741 0.606555 56 1 0 -1.442986 5.702158 -0.271117 57 6 0 -0.263108 0.940120 2.570151 58 1 0 0.454232 0.232884 2.134684 59 14 0 -0.000091 -2.232536 -0.001146 60 1 0 -1.473817 5.677039 1.511205 61 1 0 -3.004429 5.614722 0.587151 62 1 0 -4.960692 -0.250576 2.974126 63 1 0 -3.224627 -0.696791 2.890891 64 1 0 -7.623271 -3.113441 -1.488661 65 1 0 -8.164050 -2.056591 -0.149100 66 1 0 -2.036986 -3.558058 -1.671413 67 1 0 -3.196024 -3.048693 -2.931828 68 1 0 -0.292834 1.664577 -3.183970 69 1 0 0.954092 0.368525 -3.213494 70 1 0 1.473668 5.677720 -1.510259 71 1 0 1.442632 5.702118 0.272071 72 1 0 3.553533 1.686891 2.376561 73 1 0 2.717066 0.144399 2.036863 74 1 0 0.293362 1.663806 3.183868 75 1 0 -0.953407 0.367594 3.213069 76 1 0 -3.551549 1.686924 -2.377551 77 1 0 -2.715536 0.144222 -2.037543 78 1 0 2.034869 -3.554537 1.668958 79 1 0 3.195675 -3.051964 2.930549 80 1 0 4.958432 -0.254760 -2.977355 81 1 0 3.222014 -0.699347 -2.891948 82 1 0 7.699208 -2.853151 1.514103 83 1 0 8.158982 -2.191668 -0.084517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1234870 0.0638969 0.0494961 Leave Link 202 at Mon Jul 4 10:09:43 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5216.7694599025 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1921993183 Hartrees. Nuclear repulsion after empirical dispersion term = 5216.5772605842 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 10:09:44 2016, MaxMem= 2147483648 cpu: 1.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.53D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.10D-06 EigRej= 9.68D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.1234683466 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1089 1090 1097 1105 1106 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 10:14:13 2016, MaxMem= 2147483648 cpu: 2116.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 10:14:14 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 -0.000001 0.005637 0.000006 Ang= -0.65 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999620 -0.000002 -0.027552 -0.000008 Ang= -3.16 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.18D-01 Max alpha theta= 11.259 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 10:14:20 2016, MaxMem= 2147483648 cpu: 53.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92744917241 DIIS: error= 5.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92744917241 IErMin= 1 ErrMin= 5.63D-04 ErrMax= 5.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 66.896 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=1.19D-02 OVMax= 1.34D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.62D-04 CP: 9.99D-01 E= -2369.92865352057 Delta-E= -0.001204348163 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92865352057 IErMin= 2 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.120D+00 0.880D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.119D+00 0.881D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=2.43D-03 DE=-1.20D-03 OVMax= 1.13D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.62D-05 CP: 9.99D-01 9.95D-01 E= -2369.92826781561 Delta-E= 0.000385704959 Rises=F Damp=F DIIS: error= 5.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92865352057 IErMin= 2 ErrMin= 2.64D-04 ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01 Coeff-Com: 0.140D-01 0.659D+00 0.327D+00 Coeff-En: 0.000D+00 0.742D+00 0.258D+00 Coeff: 0.412D-02 0.718D+00 0.278D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.92D-03 DE= 3.86D-04 OVMax= 8.07D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.95D-06 CP: 9.99D-01 9.94D-01 4.17D-01 E= -2369.92876219610 Delta-E= -0.000494380491 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92876219610 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.191D-02 0.418D+00 0.157D+00 0.422D+00 Coeff-En: 0.000D+00 0.111D+00 0.000D+00 0.889D+00 Coeff: 0.191D-02 0.418D+00 0.157D+00 0.423D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=3.48D-04 DE=-4.94D-04 OVMax= 9.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.92846344876 Delta-E= 0.000298747340 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92846344876 IErMin= 1 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=3.48D-04 DE= 2.99D-04 OVMax= 1.83D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.72D-05 CP: 1.00D+00 E= -2369.92845538467 Delta-E= 0.000008064098 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92846344876 IErMin= 1 ErrMin= 6.13D-05 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 9.14D-06 IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 Coeff-Com: 0.611D+00 0.389D+00 Coeff-En: 0.650D+00 0.350D+00 Coeff: 0.634D+00 0.366D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=3.83D-04 DE= 8.06D-06 OVMax= 1.78D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.98D-06 CP: 1.00D+00 9.81D-01 E= -2369.92846883384 Delta-E= -0.000013449177 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92846883384 IErMin= 1 ErrMin= 6.13D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 9.14D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.503D-01 0.357D+00 0.593D+00 Coeff-En: 0.000D+00 0.323D+00 0.677D+00 Coeff: 0.503D-01 0.357D+00 0.593D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.38D-04 DE=-1.34D-05 OVMax= 8.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.01D+00 6.48D-01 E= -2369.92847432341 Delta-E= -0.000005489571 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92847432341 IErMin= 4 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 6.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-02 0.237D+00 0.438D+00 0.332D+00 Coeff: -0.622D-02 0.237D+00 0.438D+00 0.332D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=1.17D-04 DE=-5.49D-06 OVMax= 4.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.01D+00 6.88D-01 4.71D-01 E= -2369.92847571671 Delta-E= -0.000001393300 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92847571671 IErMin= 5 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-02 0.119D+00 0.219D+00 0.197D+00 0.473D+00 Coeff: -0.687D-02 0.119D+00 0.219D+00 0.197D+00 0.473D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.15D-05 DE=-1.39D-06 OVMax= 5.71D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.01D+00 6.77D-01 4.95D-01 7.83D-01 E= -2369.92847574897 Delta-E= -0.000000032253 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92847574897 IErMin= 6 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.532D-01 0.961D-01 0.927D-01 0.325D+00 0.437D+00 Coeff: -0.352D-02 0.532D-01 0.961D-01 0.927D-01 0.325D+00 0.437D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.66D-08 MaxDP=6.44D-06 DE=-3.23D-08 OVMax= 2.60D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.73D-08 CP: 1.00D+00 1.01D+00 6.77D-01 4.91D-01 8.04D-01 CP: 6.77D-01 E= -2369.92847575557 Delta-E= -0.000000006605 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92847575557 IErMin= 7 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 6.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.157D-01 0.279D-01 0.277D-01 0.128D+00 0.261D+00 Coeff-Com: 0.541D+00 Coeff: -0.127D-02 0.157D-01 0.279D-01 0.277D-01 0.128D+00 0.261D+00 Coeff: 0.541D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=3.00D-06 DE=-6.60D-09 OVMax= 1.08D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.01D+00 6.77D-01 4.89D-01 8.08D-01 CP: 7.12D-01 7.96D-01 E= -2369.92847575579 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92847575579 IErMin= 8 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-03 0.668D-02 0.117D-01 0.117D-01 0.624D-01 0.149D+00 Coeff-Com: 0.392D+00 0.368D+00 Coeff: -0.603D-03 0.668D-02 0.117D-01 0.117D-01 0.624D-01 0.149D+00 Coeff: 0.392D+00 0.368D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.19D-06 DE=-2.23D-10 OVMax= 8.67D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.01D+00 6.77D-01 4.90D-01 8.07D-01 CP: 7.10D-01 8.43D-01 4.71D-01 E= -2369.92847575609 Delta-E= -0.000000000297 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92847575609 IErMin= 9 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.186D-02 0.320D-02 0.328D-02 0.222D-01 0.651D-01 Coeff-Com: 0.206D+00 0.318D+00 0.381D+00 Coeff: -0.197D-03 0.186D-02 0.320D-02 0.328D-02 0.222D-01 0.651D-01 Coeff: 0.206D+00 0.318D+00 0.381D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=1.12D-06 DE=-2.97D-10 OVMax= 3.66D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.03D-09 CP: 1.00D+00 1.01D+00 6.77D-01 4.90D-01 8.08D-01 CP: 7.13D-01 8.34D-01 6.11D-01 5.10D-01 E= -2369.92847575619 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.92847575619 IErMin=10 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-04 0.504D-03 0.845D-03 0.968D-03 0.820D-02 0.285D-01 Coeff-Com: 0.975D-01 0.177D+00 0.263D+00 0.423D+00 Coeff: -0.677D-04 0.504D-03 0.845D-03 0.968D-03 0.820D-02 0.285D-01 Coeff: 0.975D-01 0.177D+00 0.263D+00 0.423D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.82D-09 MaxDP=1.70D-07 DE=-1.03D-10 OVMax= 7.51D-07 SCF Done: E(RB97D) = -2369.92847576 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0034 KE= 2.362005651547D+03 PE=-1.599230950122D+04 EE= 6.043798113336D+03 Leave Link 502 at Mon Jul 4 10:20:16 2016, MaxMem= 2147483648 cpu: 2774.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 10:20:17 2016, MaxMem= 2147483648 cpu: 10.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 10:20:17 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 10:21:29 2016, MaxMem= 2147483648 cpu: 476.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.05371754D-03 8.89112645D-01 7.59044462D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002013956 0.000778814 -0.000738181 2 15 0.002052724 0.000850931 0.000468266 3 6 -0.004714940 -0.001747696 -0.000418320 4 6 0.000843811 -0.001629667 -0.001683852 5 6 0.002191680 0.004559962 0.004370482 6 1 0.000361961 0.000950308 0.000975952 7 6 -0.005420503 -0.001685686 -0.000745209 8 6 0.005775271 -0.002213891 -0.003556148 9 1 0.001018833 -0.000442384 -0.000683301 10 6 0.000294961 0.001721846 0.001903219 11 6 -0.002870285 0.001028270 0.001352100 12 1 -0.000822541 -0.002476567 0.000505724 13 6 0.002362954 0.001391209 0.000233636 14 1 -0.000707228 0.001651587 -0.001445920 15 6 -0.001703550 -0.002611137 -0.001663705 16 1 -0.000852806 -0.001239720 0.002298501 17 6 0.000335953 0.005028396 -0.000644842 18 6 -0.000683960 -0.000573427 -0.002721342 19 6 0.002501848 -0.003913616 0.004921347 20 1 0.000847232 -0.000604696 0.001130433 21 6 -0.000009321 0.006518768 -0.001725530 22 6 -0.002010418 -0.004568004 -0.004563138 23 1 -0.000820498 -0.000415934 -0.000183888 24 6 0.001480705 -0.002201347 0.002046545 25 6 0.002193378 0.002609714 0.000453795 26 1 0.001383180 0.000407301 -0.001772053 27 6 0.000923678 -0.002209582 0.001425923 28 1 0.002513853 0.000051392 -0.000286019 29 6 0.000436748 0.002575359 -0.002791264 30 1 -0.000314044 0.000766859 0.001241671 31 6 0.004598757 -0.001798638 0.001055243 32 6 -0.001049377 -0.000899507 0.002139643 33 6 -0.001819833 0.003025805 -0.005771879 34 1 -0.000332645 0.000601180 -0.001208214 35 6 0.005294865 -0.001720647 0.001411730 36 6 -0.005886576 -0.000500571 0.003839326 37 1 -0.001033073 -0.000160297 0.000800488 38 6 -0.000118065 0.000956765 -0.002280261 39 6 0.002886478 0.000379511 -0.001610234 40 1 0.000692690 -0.002558106 0.000362468 41 6 -0.002504846 0.001147506 -0.000129165 42 1 0.000655517 0.001872731 0.001181412 43 6 0.001581395 -0.002019553 0.002437376 44 1 0.000753963 -0.001965648 -0.001756475 45 6 -0.000031023 0.004977654 -0.001031296 46 6 0.000667805 0.000309171 0.002766255 47 6 -0.002768893 -0.005151975 -0.003399878 48 1 -0.000891777 -0.000890337 -0.000877735 49 6 0.000406694 0.006710141 -0.000491422 50 6 0.001786880 -0.002940194 0.005819096 51 1 0.000794704 -0.000379316 0.000318773 52 6 -0.001624882 -0.002660123 -0.001236002 53 6 -0.002048656 0.002439480 -0.001299305 54 1 -0.001340416 0.001043564 0.001530001 55 6 -0.001065973 -0.002495859 -0.000634520 56 1 0.001406543 0.000014546 -0.001230309 57 6 -0.000258022 0.003361973 0.001797091 58 1 0.000352688 0.000303952 -0.001423830 59 14 -0.000083586 -0.002693465 0.000440607 60 1 0.001074636 -0.000139138 0.002003369 61 1 -0.002503436 0.000287973 0.000229815 62 1 -0.002325627 0.000593245 0.001167155 63 1 0.001763139 0.001613520 0.000718291 64 1 0.000153302 -0.000164881 -0.002542674 65 1 -0.001105289 -0.002104675 0.000700858 66 1 0.000727562 0.001883317 0.001356169 67 1 -0.001347429 0.000236796 -0.002268546 68 1 -0.001545405 -0.001530783 -0.000298180 69 1 0.002707070 0.000428045 -0.000837124 70 1 -0.001100311 -0.000723018 -0.001857834 71 1 -0.001392591 0.000496544 0.001146879 72 1 0.000050884 -0.001741825 0.002325175 73 1 -0.001310903 0.000939843 0.000080888 74 1 0.001454808 -0.001434001 0.000796776 75 1 -0.002673677 0.000837029 0.000627392 76 1 -0.000173094 -0.002399490 -0.001629790 77 1 0.001363414 0.000787539 -0.000374940 78 1 -0.000629268 0.001378432 -0.001902807 79 1 0.001381167 0.000901987 0.002079584 80 1 0.002340174 0.000048356 -0.001274436 81 1 -0.001673733 0.001390851 -0.001219988 82 1 -0.000024175 -0.000157709 0.002500861 83 1 0.001192721 -0.002095064 -0.000750759 ------------------------------------------------------------------- Cartesian Forces: Max 0.006710141 RMS 0.002074152 Leave Link 716 at Mon Jul 4 10:21:29 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040689813 RMS 0.003028346 Search for a local minimum. Step number 3 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30283D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00459 0.00472 0.00472 0.00491 Eigenvalues --- 0.00491 0.00499 0.00499 0.00505 0.00505 Eigenvalues --- 0.00512 0.00512 0.00751 0.00768 0.00769 Eigenvalues --- 0.00784 0.01283 0.01283 0.01291 0.01314 Eigenvalues --- 0.01315 0.01341 0.01341 0.01373 0.01379 Eigenvalues --- 0.01392 0.01396 0.01396 0.01416 0.01444 Eigenvalues --- 0.01501 0.01501 0.01527 0.01562 0.01649 Eigenvalues --- 0.01801 0.01802 0.01823 0.01835 0.01963 Eigenvalues --- 0.01963 0.01990 0.01991 0.02038 0.02040 Eigenvalues --- 0.02048 0.02049 0.02051 0.02051 0.02058 Eigenvalues --- 0.02059 0.02059 0.02076 0.02083 0.02084 Eigenvalues --- 0.02318 0.07079 0.07080 0.07098 0.07098 Eigenvalues --- 0.07099 0.07099 0.07136 0.07137 0.07137 Eigenvalues --- 0.07138 0.07138 0.07139 0.07176 0.07176 Eigenvalues --- 0.07176 0.07177 0.07191 0.07192 0.07197 Eigenvalues --- 0.07198 0.07202 0.07203 0.07244 0.07244 Eigenvalues --- 0.15820 0.15997 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.19485 Eigenvalues --- 0.19512 0.22121 0.22336 0.23001 0.23446 Eigenvalues --- 0.23447 0.23447 0.23451 0.23485 0.23486 Eigenvalues --- 0.23487 0.23797 0.23804 0.23885 0.23894 Eigenvalues --- 0.24041 0.24067 0.24785 0.24930 0.24945 Eigenvalues --- 0.24975 0.24976 0.24977 0.24978 0.24983 Eigenvalues --- 0.24987 0.24990 0.24990 0.24991 0.24992 Eigenvalues --- 0.24994 0.24996 0.24996 0.24998 0.24998 Eigenvalues --- 0.24999 0.25012 0.29866 0.30061 0.30105 Eigenvalues --- 0.30153 0.30245 0.30293 0.30324 0.30350 Eigenvalues --- 0.30379 0.30391 0.30431 0.30444 0.32910 Eigenvalues --- 0.33211 0.33217 0.33229 0.33254 0.33303 Eigenvalues --- 0.33318 0.33350 0.33358 0.33368 0.33377 Eigenvalues --- 0.33411 0.33419 0.33421 0.33426 0.33429 Eigenvalues --- 0.33442 0.33455 0.33458 0.33460 0.33462 Eigenvalues --- 0.33464 0.33464 0.33468 0.33492 0.33499 Eigenvalues --- 0.33518 0.33523 0.33587 0.33596 0.33602 Eigenvalues --- 0.33606 0.33873 0.33891 0.33892 0.33893 Eigenvalues --- 0.34452 0.34463 0.34521 0.34535 0.34542 Eigenvalues --- 0.34555 0.34729 0.34734 0.39439 0.39491 Eigenvalues --- 0.39800 0.39805 0.40137 0.40171 0.40429 Eigenvalues --- 0.40432 0.42783 0.42792 0.43109 0.43119 Eigenvalues --- 0.43750 0.44178 0.44321 0.44394 0.44751 Eigenvalues --- 0.44833 0.45111 0.45171 0.45229 0.45257 Eigenvalues --- 0.45502 0.45504 2.00160 RFO step: Lambda=-1.29650699D-02 EMin= 4.58869743D-03 Quartic linear search produced a step of -0.55887. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.36418678 RMS(Int)= 0.00901462 Iteration 2 RMS(Cart)= 0.10800714 RMS(Int)= 0.00064004 Iteration 3 RMS(Cart)= 0.00195047 RMS(Int)= 0.00012214 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012214 ITry= 1 IFail=0 DXMaxC= 2.03D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45934 0.00181 -0.00073 0.00667 0.00594 3.46529 R2 3.46163 0.00182 -0.00064 0.00612 0.00548 3.46711 R3 4.14684 -0.00158 -0.00430 0.02073 0.01643 4.16327 R4 3.45939 0.00182 -0.00074 0.00670 0.00597 3.46536 R5 3.46165 0.00184 -0.00064 0.00615 0.00551 3.46716 R6 4.14757 -0.00157 -0.00431 0.02075 0.01645 4.16402 R7 2.69090 -0.00213 0.00050 -0.00470 -0.00420 2.68670 R8 2.69489 -0.00208 0.00045 -0.00432 -0.00388 2.69101 R9 2.65401 -0.00355 0.00086 -0.00800 -0.00714 2.64687 R10 2.87457 -0.00359 0.00113 -0.01061 -0.00948 2.86509 R11 2.06374 -0.00141 0.00043 -0.00394 -0.00351 2.06023 R12 2.64796 -0.00388 0.00092 -0.00864 -0.00772 2.64024 R13 2.64705 -0.00387 0.00092 -0.00868 -0.00776 2.63930 R14 2.87220 -0.00298 0.00091 -0.00862 -0.00772 2.86448 R15 2.06329 -0.00130 0.00040 -0.00366 -0.00326 2.06003 R16 2.65232 -0.00350 0.00080 -0.00761 -0.00680 2.64552 R17 2.87654 -0.00328 0.00104 -0.00977 -0.00873 2.86781 R18 2.08125 -0.00242 0.00073 -0.00676 -0.00603 2.07522 R19 2.08128 -0.00220 0.00065 -0.00610 -0.00545 2.07583 R20 2.08164 -0.00264 0.00079 -0.00733 -0.00655 2.07509 R21 2.08574 -0.00202 0.00061 -0.00566 -0.00505 2.08069 R22 2.08210 -0.00239 0.00072 -0.00667 -0.00595 2.07615 R23 2.08106 -0.00245 0.00073 -0.00680 -0.00607 2.07499 R24 2.08130 -0.00227 0.00068 -0.00634 -0.00566 2.07564 R25 2.08043 -0.00262 0.00078 -0.00728 -0.00650 2.07393 R26 2.08390 -0.00238 0.00075 -0.00684 -0.00610 2.07781 R27 2.68911 -0.00173 0.00016 -0.00255 -0.00232 2.68679 R28 2.68744 -0.00156 0.00048 -0.00436 -0.00380 2.68364 R29 2.65174 -0.00291 0.00082 -0.00723 -0.00643 2.64531 R30 2.87089 -0.00310 0.00101 -0.00933 -0.00832 2.86257 R31 2.06474 -0.00153 0.00046 -0.00423 -0.00378 2.06096 R32 2.64696 -0.00284 0.00096 -0.00790 -0.00701 2.63994 R33 2.64330 -0.00313 0.00089 -0.00770 -0.00687 2.63642 R34 2.87026 -0.00244 0.00091 -0.00807 -0.00716 2.86311 R35 2.06040 -0.00076 0.00039 -0.00307 -0.00268 2.05772 R36 2.64660 -0.00240 0.00076 -0.00653 -0.00575 2.64084 R37 2.86913 -0.00239 0.00097 -0.00828 -0.00732 2.86182 R38 2.07906 -0.00199 0.00062 -0.00569 -0.00507 2.07399 R39 2.08168 -0.00286 0.00084 -0.00788 -0.00704 2.07464 R40 2.07394 -0.00148 0.00066 -0.00539 -0.00473 2.06921 R41 2.08318 -0.00231 0.00068 -0.00641 -0.00572 2.07746 R42 2.08007 -0.00223 0.00075 -0.00674 -0.00599 2.07408 R43 2.08297 -0.00155 0.00064 -0.00536 -0.00472 2.07824 R44 2.07383 -0.00106 0.00072 -0.00532 -0.00460 2.06922 R45 2.07873 -0.00202 0.00072 -0.00629 -0.00557 2.07316 R46 2.08525 -0.00251 0.00070 -0.00673 -0.00603 2.07922 R47 2.68887 -0.00219 0.00052 -0.00483 -0.00432 2.68455 R48 2.69703 -0.00199 0.00043 -0.00417 -0.00374 2.69329 R49 2.65608 -0.00351 0.00085 -0.00792 -0.00707 2.64901 R50 2.87460 -0.00359 0.00112 -0.01058 -0.00946 2.86514 R51 2.06345 -0.00139 0.00043 -0.00390 -0.00347 2.05998 R52 2.64595 -0.00396 0.00093 -0.00878 -0.00785 2.63810 R53 2.64907 -0.00380 0.00091 -0.00855 -0.00763 2.64144 R54 2.87222 -0.00300 0.00091 -0.00868 -0.00777 2.86445 R55 2.06359 -0.00131 0.00040 -0.00369 -0.00329 2.06030 R56 2.65031 -0.00354 0.00081 -0.00769 -0.00688 2.64344 R57 2.87659 -0.00328 0.00104 -0.00978 -0.00874 2.86785 R58 2.08132 -0.00244 0.00073 -0.00680 -0.00607 2.07525 R59 2.08128 -0.00220 0.00065 -0.00610 -0.00544 2.07584 R60 2.08165 -0.00263 0.00078 -0.00732 -0.00653 2.07511 R61 2.08571 -0.00203 0.00061 -0.00569 -0.00508 2.08063 R62 2.08117 -0.00249 0.00074 -0.00692 -0.00618 2.07499 R63 2.08197 -0.00235 0.00070 -0.00654 -0.00584 2.07613 R64 2.08123 -0.00226 0.00068 -0.00634 -0.00566 2.07557 R65 2.08045 -0.00262 0.00078 -0.00729 -0.00651 2.07393 R66 2.08387 -0.00238 0.00075 -0.00684 -0.00610 2.07778 R67 2.68912 -0.00173 0.00016 -0.00255 -0.00232 2.68680 R68 2.68744 -0.00155 0.00048 -0.00435 -0.00379 2.68365 R69 2.65176 -0.00291 0.00082 -0.00724 -0.00643 2.64533 R70 2.87094 -0.00311 0.00101 -0.00934 -0.00833 2.86261 R71 2.06474 -0.00153 0.00046 -0.00423 -0.00377 2.06097 R72 2.64697 -0.00284 0.00096 -0.00790 -0.00702 2.63995 R73 2.64329 -0.00313 0.00089 -0.00769 -0.00686 2.63643 R74 2.87026 -0.00244 0.00091 -0.00807 -0.00715 2.86311 R75 2.06040 -0.00076 0.00039 -0.00307 -0.00268 2.05772 R76 2.64658 -0.00239 0.00076 -0.00653 -0.00575 2.64083 R77 2.86916 -0.00239 0.00097 -0.00829 -0.00733 2.86183 R78 2.07905 -0.00199 0.00062 -0.00569 -0.00507 2.07398 R79 2.08168 -0.00286 0.00084 -0.00788 -0.00704 2.07464 R80 2.07396 -0.00148 0.00066 -0.00540 -0.00474 2.06922 R81 2.08296 -0.00154 0.00064 -0.00536 -0.00472 2.07824 R82 2.08007 -0.00224 0.00075 -0.00674 -0.00599 2.07408 R83 2.08318 -0.00231 0.00068 -0.00641 -0.00572 2.07746 R84 2.07387 -0.00107 0.00072 -0.00533 -0.00462 2.06926 R85 2.07872 -0.00202 0.00071 -0.00628 -0.00557 2.07316 R86 2.08525 -0.00251 0.00070 -0.00674 -0.00604 2.07922 A1 1.88065 0.00968 0.00125 -0.00935 -0.00853 1.87213 A2 2.02072 0.00799 0.00466 -0.02972 -0.02535 1.99537 A3 2.25716 -0.01882 -0.01090 0.01690 0.00527 2.26243 A4 1.88061 0.00969 0.00124 -0.00930 -0.00849 1.87213 A5 2.02038 0.00795 0.00466 -0.02982 -0.02544 1.99493 A6 2.25616 -0.01882 -0.01091 0.01684 0.00521 2.26137 A7 2.16676 0.00038 0.00007 -0.00005 0.00002 2.16678 A8 2.03637 0.00070 -0.00042 0.00321 0.00280 2.03917 A9 2.07939 -0.00107 0.00032 -0.00311 -0.00280 2.07659 A10 2.08198 -0.00049 0.00015 -0.00145 -0.00131 2.08068 A11 2.15302 0.00199 -0.00065 0.00629 0.00564 2.15866 A12 2.04784 -0.00150 0.00050 -0.00485 -0.00435 2.04349 A13 2.07663 -0.00154 0.00054 -0.00521 -0.00467 2.07197 A14 2.12333 0.00292 -0.00106 0.00998 0.00892 2.13225 A15 2.08306 -0.00138 0.00052 -0.00477 -0.00425 2.07880 A16 2.07636 -0.00375 0.00146 -0.01369 -0.01222 2.06414 A17 2.10043 0.00192 -0.00074 0.00697 0.00622 2.10665 A18 2.10625 0.00183 -0.00072 0.00673 0.00600 2.11225 A19 2.08879 -0.00159 0.00062 -0.00561 -0.00500 2.08379 A20 2.11448 0.00337 -0.00128 0.01183 0.01056 2.12504 A21 2.07992 -0.00178 0.00066 -0.00622 -0.00556 2.07435 A22 2.09073 -0.00098 0.00040 -0.00355 -0.00316 2.08758 A23 2.12716 0.00318 -0.00132 0.01171 0.01039 2.13755 A24 2.06508 -0.00219 0.00091 -0.00811 -0.00720 2.05788 A25 1.93804 0.00128 -0.00072 0.00628 0.00555 1.94359 A26 1.93848 0.00117 -0.00055 0.00518 0.00463 1.94311 A27 1.92190 -0.00012 0.00008 -0.00070 -0.00063 1.92127 A28 1.86979 -0.00119 0.00066 -0.00560 -0.00496 1.86484 A29 1.90248 -0.00049 0.00017 -0.00191 -0.00175 1.90074 A30 1.89165 -0.00073 0.00042 -0.00368 -0.00327 1.88838 A31 1.92392 0.00129 -0.00064 0.00582 0.00518 1.92910 A32 1.93506 0.00053 -0.00028 0.00249 0.00221 1.93727 A33 1.93642 0.00047 -0.00027 0.00232 0.00205 1.93846 A34 1.88335 -0.00107 0.00059 -0.00523 -0.00464 1.87871 A35 1.88646 -0.00091 0.00047 -0.00425 -0.00379 1.88267 A36 1.89708 -0.00040 0.00016 -0.00160 -0.00144 1.89564 A37 1.93091 0.00198 -0.00098 0.00902 0.00803 1.93895 A38 1.92419 0.00006 0.00010 -0.00045 -0.00035 1.92385 A39 1.92950 0.00067 -0.00046 0.00369 0.00322 1.93272 A40 1.90316 -0.00120 0.00063 -0.00562 -0.00500 1.89816 A41 1.87197 -0.00110 0.00047 -0.00456 -0.00411 1.86786 A42 1.90306 -0.00048 0.00028 -0.00244 -0.00216 1.90090 A43 2.14370 0.00103 -0.00122 0.01040 0.00846 2.15216 A44 2.05372 -0.00020 0.00117 -0.00466 -0.00421 2.04951 A45 2.08359 -0.00066 0.00041 -0.00217 -0.00210 2.08149 A46 2.07878 -0.00067 0.00037 -0.00359 -0.00306 2.07571 A47 2.14746 0.00176 -0.00158 0.01156 0.00988 2.15734 A48 2.05692 -0.00109 0.00121 -0.00790 -0.00679 2.05012 A49 2.07507 -0.00157 0.00070 -0.00613 -0.00545 2.06961 A50 2.12081 0.00313 -0.00138 0.01206 0.01068 2.13149 A51 2.08729 -0.00157 0.00067 -0.00598 -0.00534 2.08195 A52 2.08025 -0.00407 0.00161 -0.01469 -0.01313 2.06713 A53 2.09043 0.00307 -0.00075 0.00832 0.00758 2.09801 A54 2.11243 0.00100 -0.00087 0.00627 0.00542 2.11785 A55 2.09055 -0.00179 0.00056 -0.00566 -0.00513 2.08542 A56 2.11187 0.00356 -0.00124 0.01182 0.01061 2.12248 A57 2.08076 -0.00177 0.00068 -0.00619 -0.00555 2.07521 A58 2.09086 -0.00128 0.00021 -0.00327 -0.00295 2.08791 A59 2.11670 0.00390 -0.00084 0.01070 0.00967 2.12637 A60 2.07498 -0.00259 0.00070 -0.00666 -0.00615 2.06883 A61 1.93698 0.00128 -0.00071 0.00616 0.00544 1.94243 A62 1.91848 0.00009 0.00017 -0.00057 -0.00040 1.91808 A63 1.93726 0.00071 -0.00073 0.00509 0.00434 1.94160 A64 1.90227 -0.00097 0.00069 -0.00534 -0.00464 1.89762 A65 1.86994 -0.00081 0.00034 -0.00359 -0.00326 1.86669 A66 1.89770 -0.00038 0.00028 -0.00214 -0.00186 1.89584 A67 1.93260 0.00094 -0.00028 0.00330 0.00302 1.93562 A68 1.93737 0.00029 -0.00027 0.00203 0.00175 1.93912 A69 1.92581 0.00104 -0.00067 0.00547 0.00480 1.93060 A70 1.89529 -0.00059 0.00029 -0.00255 -0.00227 1.89302 A71 1.88548 -0.00128 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0.00007 -0.00031 -0.00043 -0.00075 2.38721 D121 -1.81630 0.00019 -0.00033 0.00014 -0.00018 -1.81648 D122 0.27931 -0.00006 -0.00010 -0.00166 -0.00176 0.27755 D123 0.00099 -0.00001 0.00005 0.00023 0.00028 0.00127 D124 -3.12301 0.00002 -0.00009 0.00010 0.00001 -3.12300 D125 -3.12061 -0.00011 0.00027 -0.00023 0.00003 -3.12057 D126 0.03858 -0.00007 0.00013 -0.00036 -0.00023 0.03835 D127 3.13322 0.00015 -0.00026 0.00077 0.00050 3.13372 D128 -0.01219 0.00004 -0.00015 0.00009 -0.00005 -0.01224 D129 -0.02590 0.00011 -0.00013 0.00089 0.00076 -0.02515 D130 3.11187 0.00001 -0.00001 0.00022 0.00020 3.11208 D131 1.70705 -0.00001 0.00005 0.00018 0.00023 1.70729 D132 -0.38205 0.00000 0.00004 0.00030 0.00034 -0.38171 D133 -2.49144 -0.00017 0.00019 -0.00092 -0.00072 -2.49216 D134 -1.41670 0.00008 -0.00011 0.00026 0.00015 -1.41656 D135 2.77737 0.00010 -0.00012 0.00038 0.00026 2.77763 D136 0.66798 -0.00008 0.00003 -0.00084 -0.00080 0.66718 D137 0.01129 0.00008 -0.00013 0.00038 0.00025 0.01154 D138 3.13146 0.00040 -0.00048 0.00272 0.00224 3.13370 D139 -3.13410 -0.00002 -0.00001 -0.00029 -0.00030 -3.13440 D140 -0.01393 0.00029 -0.00036 0.00206 0.00169 -0.01224 D141 1.18420 0.00041 -0.00052 0.00286 0.00234 1.18655 D142 -2.99245 0.00023 -0.00031 0.00142 0.00111 -2.99134 D143 -0.88703 0.00010 -0.00019 0.00048 0.00028 -0.88675 D144 -1.93551 0.00014 -0.00019 0.00066 0.00048 -1.93503 D145 0.17103 -0.00004 0.00003 -0.00078 -0.00076 0.17027 D146 2.27645 -0.00017 0.00014 -0.00172 -0.00159 2.27486 D147 3.07818 0.00172 0.00619 0.04383 0.05027 3.12845 D148 -0.05494 0.00105 0.00571 0.03320 0.03906 -0.01588 D149 0.00957 -0.00106 -0.00043 -0.01554 -0.01592 -0.00635 D150 -3.12354 -0.00173 -0.00091 -0.02617 -0.02713 3.13251 D151 -3.09420 -0.00156 -0.00641 -0.04356 -0.04972 3.13926 D152 0.00817 -0.00055 -0.00409 -0.02024 -0.02402 -0.01584 D153 -0.02185 0.00113 -0.00022 0.01339 0.01312 -0.00873 D154 3.08053 0.00215 0.00211 0.03671 0.03882 3.11935 D155 3.13985 -0.00007 -0.00006 -0.00062 -0.00066 3.13919 D156 0.00391 0.00060 0.00098 0.00983 0.01087 0.01478 D157 -0.00977 0.00057 0.00039 0.00956 0.00994 0.00016 D158 3.13746 0.00125 0.00143 0.02001 0.02147 -3.12425 D159 1.34667 0.00059 -0.00035 0.00593 0.00562 1.35229 D160 -2.83092 0.00027 0.00017 0.00287 0.00307 -2.82785 D161 -0.73080 0.00031 0.00016 0.00309 0.00328 -0.72752 D162 -1.78655 -0.00007 -0.00083 -0.00460 -0.00545 -1.79200 D163 0.31905 -0.00040 -0.00030 -0.00766 -0.00800 0.31105 D164 2.41917 -0.00036 -0.00032 -0.00744 -0.00779 2.41138 D165 -0.00513 -0.00014 -0.00089 -0.00156 -0.00252 -0.00764 D166 3.12369 -0.00053 -0.00121 -0.00951 -0.01073 3.11296 D167 -3.14103 0.00053 0.00016 0.00896 0.00909 -3.13194 D168 -0.01222 0.00014 -0.00016 0.00101 0.00088 -0.01134 D169 3.12956 -0.00038 -0.00061 -0.00869 -0.00922 3.12034 D170 -0.00747 0.00015 0.00024 -0.00095 -0.00070 -0.00818 D171 0.00091 -0.00000 -0.00028 -0.00066 -0.00092 -0.00001 D172 -3.13612 0.00053 0.00056 0.00709 0.00759 -3.12853 D173 -1.18159 0.00036 -0.00001 0.00497 0.00498 -1.17661 D174 3.01155 0.00012 0.00027 0.00304 0.00332 3.01487 D175 0.90506 0.00004 0.00028 0.00269 0.00298 0.90804 D176 1.94698 -0.00007 -0.00031 -0.00329 -0.00361 1.94337 D177 -0.14306 -0.00032 -0.00004 -0.00521 -0.00527 -0.14833 D178 -2.24956 -0.00040 -0.00003 -0.00557 -0.00561 -2.25517 D179 0.02097 -0.00064 0.00030 -0.00502 -0.00469 0.01627 D180 -3.08234 -0.00178 -0.00194 -0.02818 -0.02991 -3.11225 D181 -3.11609 -0.00012 0.00114 0.00267 0.00377 -3.11231 D182 0.06379 -0.00125 -0.00110 -0.02048 -0.02144 0.04235 D183 0.92873 -0.00004 -0.00101 -0.00501 -0.00603 0.92270 D184 3.02391 0.00003 -0.00146 -0.00316 -0.00463 3.01928 D185 -1.15033 -0.00031 -0.00119 -0.00548 -0.00669 -1.15702 D186 -2.25173 0.00099 0.00128 0.01817 0.01947 -2.23227 D187 -0.15655 0.00106 0.00083 0.02002 0.02086 -0.13568 D188 1.95239 0.00072 0.00110 0.01770 0.01881 1.97120 Item Value Threshold Converged? Maximum Force 0.040690 0.000450 NO RMS Force 0.003028 0.000300 NO Maximum Displacement 2.028281 0.001800 NO RMS Displacement 0.467297 0.001200 NO Predicted change in Energy=-1.921649D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 10:21:31 2016, MaxMem= 2147483648 cpu: 15.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.38D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.716548 -0.756040 -0.495262 2 15 0 -1.717008 -0.756026 0.495940 3 6 0 3.351420 -1.553420 -0.262847 4 6 0 3.652401 -2.466269 0.784748 5 6 0 4.948742 -2.986863 0.886450 6 1 0 5.173321 -3.678187 1.698993 7 6 0 5.965134 -2.631238 -0.003786 8 6 0 5.664806 -1.724023 -1.022320 9 1 0 6.446013 -1.428004 -1.722642 10 6 0 4.381937 -1.184415 -1.173731 11 6 0 2.652227 -2.893252 1.841167 12 1 0 2.056087 -2.041575 2.195026 13 6 0 7.350180 -3.234172 0.122034 14 1 0 7.384914 -4.225048 -0.356791 15 6 0 4.155499 -0.197023 -2.303703 16 1 0 3.982786 0.815681 -1.915064 17 6 0 1.945022 1.043953 -0.223213 18 6 0 2.853650 1.580458 0.729696 19 6 0 2.965376 2.970562 0.850851 20 1 0 3.662354 3.375930 1.585248 21 6 0 2.200499 3.847499 0.077839 22 6 0 1.306274 3.309646 -0.848162 23 1 0 0.687298 3.977168 -1.445646 24 6 0 1.171457 1.929315 -1.019756 25 6 0 3.717665 0.728489 1.636482 26 1 0 4.581245 0.320353 1.095946 27 6 0 2.329500 5.344674 0.271035 28 1 0 3.381793 5.658042 0.215924 29 6 0 0.207631 1.421829 -2.071864 30 1 0 -0.487779 0.688095 -1.651113 31 6 0 -3.351907 -1.552848 0.261482 32 6 0 -3.651646 -2.465866 -0.784782 33 6 0 -4.948428 -2.988464 -0.886149 34 1 0 -5.172510 -3.681414 -1.697270 35 6 0 -5.964851 -2.632813 0.002263 36 6 0 -5.665551 -1.723395 1.020689 37 1 0 -6.446914 -1.426587 1.720722 38 6 0 -4.384031 -1.183486 1.172284 39 6 0 -2.652244 -2.892288 -1.842197 40 1 0 -2.053794 -2.041004 -2.193145 41 6 0 -7.351855 -3.232465 -0.117315 42 1 0 -7.471030 -4.072649 0.584210 43 6 0 -4.157965 -0.195498 2.301836 44 1 0 -3.984261 0.816831 1.912767 45 6 0 -1.944430 1.044021 0.223200 46 6 0 -2.852509 1.580882 -0.730039 47 6 0 -2.963981 2.971042 -0.850880 48 1 0 -3.660602 3.376705 -1.585457 49 6 0 -2.199299 3.847680 -0.077335 50 6 0 -1.305321 3.309467 0.848701 51 1 0 -0.686396 3.976755 1.446501 52 6 0 -1.170806 1.929083 1.020025 53 6 0 -3.716091 0.729290 -1.637626 54 1 0 -4.580255 0.321356 -1.097879 55 6 0 -2.328212 5.344935 -0.269986 56 1 0 -1.941620 5.643293 -1.255376 57 6 0 -0.207228 1.421182 2.072171 58 1 0 0.488114 0.687416 1.651315 59 14 0 -0.000352 -2.045067 -0.000954 60 1 0 -1.762047 5.891955 0.494774 61 1 0 -3.380490 5.658337 -0.214758 62 1 0 -5.030908 -0.173125 2.966613 63 1 0 -3.270100 -0.471520 2.888719 64 1 0 -7.531150 -3.612398 -1.131805 65 1 0 -8.124576 -2.488338 0.119716 66 1 0 -1.946875 -3.636804 -1.448724 67 1 0 -3.176350 -3.335979 -2.699099 68 1 0 -0.377865 2.252690 -2.484685 69 1 0 0.757681 0.927082 -2.886284 70 1 0 1.763349 5.892020 -0.493500 71 1 0 1.942930 5.642662 1.256549 72 1 0 4.081772 1.330444 2.479306 73 1 0 3.156676 -0.124412 2.032498 74 1 0 0.378365 2.251842 2.485263 75 1 0 -0.757454 0.926326 2.886403 76 1 0 -4.079325 1.331514 -2.480637 77 1 0 -3.155077 -0.123755 -2.033311 78 1 0 1.944753 -3.634464 1.445259 79 1 0 3.175326 -3.341193 2.696455 80 1 0 5.027789 -0.175543 -2.969365 81 1 0 3.266840 -0.472848 -2.889507 82 1 0 7.628622 -3.364142 1.176839 83 1 0 8.102789 -2.598839 -0.363367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1204259 0.0632225 0.0469838 Leave Link 202 at Mon Jul 4 10:21:32 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5188.0396335601 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1954834959 Hartrees. Nuclear repulsion after empirical dispersion term = 5187.8441500642 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 10:21:32 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.10D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.48D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.1961737193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1108 1120 1125 1131 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 10:24:41 2016, MaxMem= 2147483648 cpu: 1494.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 10:24:42 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000049 -0.002017 0.000026 Ang= -0.23 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57346640250 Leave Link 401 at Mon Jul 4 10:25:25 2016, MaxMem= 2147483648 cpu: 320.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.62725964517 DIIS: error= 1.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.62725964517 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-01 BMatP= 1.94D-01 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.99D-04 MaxDP=5.92D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 9.98D-04 CP: 9.97D-01 E= -2368.76428283950 Delta-E= 0.862976805673 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.62725964517 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D+00 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D+00 0.153D+00 Coeff: 0.847D+00 0.153D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=5.98D-04 MaxDP=3.17D-02 DE= 8.63D-01 OVMax= 1.96D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 5.70D-04 CP: 9.94D-01 1.79D-01 E= -2369.85800322017 Delta-E= -1.093720380668 Rises=F Damp=F DIIS: error= 4.67D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.85800322017 IErMin= 3 ErrMin= 4.67D-03 ErrMax= 4.67D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-02 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-01 0.163D+00 0.796D+00 Coeff: 0.417D-01 0.163D+00 0.796D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.32D-04 MaxDP=4.13D-02 DE=-1.09D+00 OVMax= 1.39D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 2.38D-04 CP: 9.92D-01 3.35D-01 7.01D-01 E= -2369.89314328299 Delta-E= -0.035140062824 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.89314328299 IErMin= 4 ErrMin= 3.45D-03 ErrMax= 3.45D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-02 BMatP= 5.37D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-02 0.863D-01 0.515D+00 0.391D+00 Coeff: 0.702D-02 0.863D-01 0.515D+00 0.391D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.05D-02 DE=-3.51D-02 OVMax= 1.00D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 7.08D-05 CP: 9.93D-01 3.08D-01 8.05D-01 2.89D-01 E= -2369.91741892216 Delta-E= -0.024275639172 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91741892216 IErMin= 5 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-03 BMatP= 1.94D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-04 0.216D-01 0.184D+00 0.279D+00 0.515D+00 Coeff: -0.894D-04 0.216D-01 0.184D+00 0.279D+00 0.515D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=6.02D-03 DE=-2.43D-02 OVMax= 2.67D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.10D-05 CP: 9.93D-01 3.10D-01 7.96D-01 3.94D-01 4.52D-01 E= -2369.92016021312 Delta-E= -0.002741290959 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92016021312 IErMin= 6 ErrMin= 8.41D-04 ErrMax= 8.41D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.38D-04 BMatP= 2.71D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.572D-02 0.766D-01 0.165D+00 0.379D+00 0.374D+00 Coeff: -0.221D-03 0.572D-02 0.766D-01 0.165D+00 0.379D+00 0.374D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.42D-03 DE=-2.74D-03 OVMax= 7.02D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.93D-01 3.10D-01 7.94D-01 4.11D-01 5.45D-01 CP: 4.63D-01 E= -2369.92084977636 Delta-E= -0.000689563240 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92084977636 IErMin= 7 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-05 BMatP= 6.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-04 0.116D-02 0.261D-01 0.721D-01 0.174D+00 0.237D+00 Coeff-Com: 0.490D+00 Coeff: -0.508D-04 0.116D-02 0.261D-01 0.721D-01 0.174D+00 0.237D+00 Coeff: 0.490D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=1.06D-03 DE=-6.90D-04 OVMax= 3.29D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 6.23D-06 CP: 9.93D-01 3.08D-01 7.95D-01 4.13D-01 5.56D-01 CP: 4.87D-01 5.49D-01 E= -2369.92087524029 Delta-E= -0.000025463926 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92087524029 IErMin= 8 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-05 BMatP= 3.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-04 0.195D-03 0.968D-02 0.339D-01 0.835D-01 0.133D+00 Coeff-Com: 0.392D+00 0.347D+00 Coeff: -0.452D-04 0.195D-03 0.968D-02 0.339D-01 0.835D-01 0.133D+00 Coeff: 0.392D+00 0.347D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=5.46D-04 DE=-2.55D-05 OVMax= 1.83D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2369.92074938701 Delta-E= 0.000125853277 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92074938701 IErMin= 1 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.02D-06 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=5.46D-04 DE= 1.26D-04 OVMax= 1.29D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -2369.92074762646 Delta-E= 0.000001760553 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92074938701 IErMin= 1 ErrMin= 4.33D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-05 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D+00 0.453D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=4.24D-04 DE= 1.76D-06 OVMax= 1.42D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 1.02D+00 E= -2369.92074962277 Delta-E= -0.000001996310 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92074962277 IErMin= 1 ErrMin= 4.33D-05 ErrMax= 8.87D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.45D-06 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-01 0.463D+00 0.499D+00 Coeff: 0.383D-01 0.463D+00 0.499D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=3.13D-04 DE=-2.00D-06 OVMax= 1.00D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.03D+00 5.06D-01 E= -2369.92075865601 Delta-E= -0.000009033241 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92075865601 IErMin= 4 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.92D-07 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-02 0.301D+00 0.360D+00 0.348D+00 Coeff: -0.897D-02 0.301D+00 0.360D+00 0.348D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=9.58D-05 DE=-9.03D-06 OVMax= 3.19D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.00D+00 1.04D+00 5.71D-01 5.12D-01 E= -2369.92075953716 Delta-E= -0.000000881153 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92075953716 IErMin= 5 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.68D-08 BMatP= 7.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.174D+00 0.210D+00 0.241D+00 0.384D+00 Coeff: -0.849D-02 0.174D+00 0.210D+00 0.241D+00 0.384D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.83D-05 DE=-8.81D-07 OVMax= 7.12D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.04D+00 5.66D-01 5.21D-01 7.05D-01 E= -2369.92075958804 Delta-E= -0.000000050873 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92075958804 IErMin= 6 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.41D-09 BMatP= 4.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.746D-01 0.888D-01 0.113D+00 0.254D+00 0.473D+00 Coeff: -0.436D-02 0.746D-01 0.888D-01 0.113D+00 0.254D+00 0.473D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.08D-08 MaxDP=1.00D-05 DE=-5.09D-08 OVMax= 3.84D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.79D-08 CP: 1.00D+00 1.04D+00 5.63D-01 5.18D-01 7.10D-01 CP: 7.17D-01 E= -2369.92075959104 Delta-E= -0.000000003003 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92075959104 IErMin= 7 ErrMin= 9.54D-07 ErrMax= 9.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-09 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.269D-01 0.310D-01 0.443D-01 0.125D+00 0.379D+00 Coeff-Com: 0.395D+00 Coeff: -0.175D-02 0.269D-01 0.310D-01 0.443D-01 0.125D+00 0.379D+00 Coeff: 0.395D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=6.65D-06 DE=-3.00D-09 OVMax= 2.45D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.04D+00 5.63D-01 5.20D-01 7.21D-01 CP: 8.03D-01 4.75D-01 E= -2369.92075959305 Delta-E= -0.000000002015 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92075959305 IErMin= 8 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-03 0.963D-02 0.107D-01 0.173D-01 0.587D-01 0.223D+00 Coeff-Com: 0.308D+00 0.373D+00 Coeff: -0.697D-03 0.963D-02 0.107D-01 0.173D-01 0.587D-01 0.223D+00 Coeff: 0.308D+00 0.373D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=2.61D-06 DE=-2.02D-09 OVMax= 9.15D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.04D+00 5.63D-01 5.21D-01 7.27D-01 CP: 7.85D-01 5.43D-01 6.57D-01 E= -2369.92075959322 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92075959322 IErMin= 9 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.255D-02 0.270D-02 0.533D-02 0.221D-01 0.968D-01 Coeff-Com: 0.159D+00 0.286D+00 0.426D+00 Coeff: -0.243D-03 0.255D-02 0.270D-02 0.533D-02 0.221D-01 0.968D-01 Coeff: 0.159D+00 0.286D+00 0.426D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=1.04D-06 DE=-1.62D-10 OVMax= 3.37D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 4.14D-09 CP: 1.00D+00 1.04D+00 5.63D-01 5.22D-01 7.26D-01 CP: 7.92D-01 5.62D-01 6.99D-01 5.77D-01 E= -2369.92075959332 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.92075959332 IErMin=10 ErrMin= 4.91D-08 ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.44D-12 BMatP= 3.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-04 0.441D-03 0.394D-03 0.139D-02 0.789D-02 0.398D-01 Coeff-Com: 0.744D-01 0.155D+00 0.298D+00 0.423D+00 Coeff: -0.719D-04 0.441D-03 0.394D-03 0.139D-02 0.789D-02 0.398D-01 Coeff: 0.744D-01 0.155D+00 0.298D+00 0.423D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.65D-09 MaxDP=2.97D-07 DE=-1.00D-10 OVMax= 1.27D-06 SCF Done: E(RB97D) = -2369.92075959 A.U. after 18 cycles NFock= 18 Conv=0.27D-08 -V/T= 2.0032 KE= 2.362451026336D+03 PE=-1.593510188369D+04 EE= 6.014885947697D+03 Leave Link 502 at Mon Jul 4 10:31:51 2016, MaxMem= 2147483648 cpu: 2993.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 10:31:52 2016, MaxMem= 2147483648 cpu: 9.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 10:31:52 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 10:32:58 2016, MaxMem= 2147483648 cpu: 468.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.28886397D-03 6.57645037D-01 7.24028442D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002604397 0.002243047 0.000821773 2 15 0.002716328 0.001696137 -0.001493845 3 6 -0.002015637 -0.003019080 0.000598655 4 6 0.001043690 -0.001568289 -0.000179938 5 6 0.000882176 0.001844435 0.001174201 6 1 0.000072934 0.000003429 -0.000061064 7 6 -0.003880031 -0.001597336 -0.000288653 8 6 0.001970801 -0.000843844 -0.001302443 9 1 0.000039214 0.000123434 0.000096760 10 6 0.001511538 0.001325759 0.001472594 11 6 -0.002331673 0.000431212 0.000876810 12 1 0.000183497 -0.000431727 -0.000203893 13 6 0.001843768 0.001144410 0.000111870 14 1 -0.000448460 0.000202824 -0.000405142 15 6 -0.000042110 -0.002142750 -0.001054267 16 1 -0.000008613 0.000288834 0.000577520 17 6 0.000979858 0.004261989 0.003001041 18 6 -0.003181475 0.000044448 -0.000516500 19 6 0.000819170 -0.002922092 0.001635989 20 1 -0.000010789 -0.000217042 -0.000059435 21 6 0.000601409 0.004851117 0.000006742 22 6 -0.003722754 -0.000437441 -0.000923840 23 1 -0.000019828 -0.000106054 0.000161578 24 6 0.000013927 -0.002642001 0.003049091 25 6 0.002335457 0.001658636 -0.000784801 26 1 -0.000013962 -0.000197485 -0.000974483 27 6 0.000879287 -0.001693775 0.001723069 28 1 0.000575612 0.000331315 -0.000561158 29 6 -0.002630615 0.000798480 0.000450443 30 1 -0.001920922 0.001518191 0.002869996 31 6 0.001845694 -0.003153127 0.000450847 32 6 -0.001178478 -0.001331887 0.000697564 33 6 -0.000723201 0.001375423 -0.001764034 34 1 -0.000084076 0.000023607 0.000076492 35 6 0.003787230 -0.001648836 0.000803380 36 6 -0.002017847 -0.000196436 0.001447556 37 1 -0.000032922 0.000084691 -0.000119555 38 6 -0.001418382 0.000809474 -0.001798765 39 6 0.002349220 -0.000003753 -0.000952962 40 1 -0.000208565 -0.000340290 0.000323930 41 6 -0.001967449 0.001065591 -0.000109622 42 1 0.000481405 0.000257362 0.000345549 43 6 -0.000082897 -0.001673420 0.001690824 44 1 0.000006257 0.000094524 -0.000631936 45 6 -0.000744434 0.003094867 -0.004238990 46 6 0.003183075 0.000031907 0.000495136 47 6 -0.000999156 -0.003244081 -0.000601713 48 1 -0.000001922 -0.000186074 0.000128238 49 6 -0.000321462 0.004608147 -0.001595163 50 6 0.003703132 -0.000324477 0.001050713 51 1 0.000011456 -0.000153192 -0.000116143 52 6 -0.000191765 -0.003486036 -0.002026061 53 6 -0.002241037 0.001952902 0.000182293 54 1 0.000017651 0.000131791 0.000984833 55 6 -0.000994356 -0.002109159 -0.001083030 56 1 0.000427285 0.000692306 0.000294017 57 6 0.002664625 0.000455949 -0.000652745 58 1 0.001977886 0.000387185 -0.003190000 59 14 -0.000061141 -0.002364164 0.000398637 60 1 0.000217624 -0.000006823 0.000200085 61 1 -0.000549714 0.000528878 0.000417046 62 1 -0.000599795 0.000375066 0.000090321 63 1 0.000183702 0.000630072 -0.000193980 64 1 0.000126665 -0.000133570 -0.000523221 65 1 -0.000080564 -0.000578273 -0.000039317 66 1 0.000053387 0.000303740 0.000687580 67 1 -0.000472112 0.000175354 -0.000300727 68 1 -0.000157392 -0.001143238 -0.000170581 69 1 -0.000018110 0.000064020 0.000272378 70 1 -0.000219396 -0.000059163 -0.000188175 71 1 -0.000389300 0.000582202 -0.000506822 72 1 -0.000246238 -0.000183086 0.000554919 73 1 -0.000099951 0.000171734 -0.000622590 74 1 0.000091616 -0.001031156 0.000535147 75 1 0.000016503 -0.000028525 -0.000277117 76 1 0.000231896 -0.000368717 -0.000462179 77 1 0.000120026 0.000369431 0.000530384 78 1 -0.000048265 0.000062827 -0.000759501 79 1 0.000488092 0.000245762 0.000230064 80 1 0.000616737 0.000285024 -0.000200587 81 1 -0.000145319 0.000670189 -0.000026961 82 1 -0.000084739 -0.000207496 0.000515959 83 1 0.000141423 -0.000523832 -0.000070085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004851117 RMS 0.001378372 Leave Link 716 at Mon Jul 4 10:32:58 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065803439 RMS 0.005042690 Search for a local minimum. Step number 4 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50427D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 7.72D-03 DEPred=-1.92D-04 R=-4.02D+01 Trust test=-4.02D+01 RLast= 4.42D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83701. Iteration 1 RMS(Cart)= 0.31639629 RMS(Int)= 0.00637320 Iteration 2 RMS(Cart)= 0.07895688 RMS(Int)= 0.00034804 Iteration 3 RMS(Cart)= 0.00110766 RMS(Int)= 0.00001650 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001650 ITry= 1 IFail=0 DXMaxC= 1.71D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46529 0.00168 -0.00497 0.00000 -0.00497 3.46031 R2 3.46711 0.00232 -0.00458 0.00000 -0.00458 3.46253 R3 4.16327 0.00992 -0.01375 0.00000 -0.01375 4.14952 R4 3.46536 0.00166 -0.00500 0.00000 -0.00500 3.46037 R5 3.46716 0.00233 -0.00461 0.00000 -0.00461 3.46255 R6 4.16402 0.00993 -0.01377 0.00000 -0.01377 4.15026 R7 2.68670 0.00044 0.00352 0.00000 0.00352 2.69021 R8 2.69101 -0.00178 0.00325 0.00000 0.00325 2.69426 R9 2.64687 -0.00024 0.00597 0.00000 0.00597 2.65285 R10 2.86509 -0.00139 0.00793 0.00000 0.00793 2.87302 R11 2.06023 0.00003 0.00294 0.00000 0.00294 2.06317 R12 2.64024 -0.00015 0.00646 0.00000 0.00646 2.64670 R13 2.63930 -0.00031 0.00649 0.00000 0.00649 2.64579 R14 2.86448 -0.00158 0.00646 0.00000 0.00646 2.87094 R15 2.06003 0.00007 0.00273 0.00000 0.00273 2.06276 R16 2.64552 -0.00027 0.00569 0.00000 0.00569 2.65121 R17 2.86781 -0.00109 0.00730 0.00000 0.00730 2.87512 R18 2.07522 -0.00011 0.00505 0.00000 0.00505 2.08027 R19 2.07583 -0.00045 0.00456 0.00000 0.00456 2.08039 R20 2.07509 -0.00051 0.00548 0.00000 0.00548 2.08057 R21 2.08069 -0.00036 0.00423 0.00000 0.00423 2.08492 R22 2.07615 -0.00041 0.00498 0.00000 0.00498 2.08113 R23 2.07499 -0.00046 0.00508 0.00000 0.00508 2.08007 R24 2.07564 -0.00004 0.00474 0.00000 0.00474 2.08038 R25 2.07393 -0.00058 0.00544 0.00000 0.00544 2.07938 R26 2.07781 -0.00025 0.00510 0.00000 0.00510 2.08291 R27 2.68679 0.00204 0.00194 0.00000 0.00194 2.68872 R28 2.68364 -0.00070 0.00318 0.00000 0.00317 2.68681 R29 2.64531 -0.00041 0.00538 0.00000 0.00538 2.65069 R30 2.86257 -0.00104 0.00697 0.00000 0.00697 2.86953 R31 2.06096 -0.00001 0.00316 0.00000 0.00316 2.06412 R32 2.63994 0.00147 0.00587 0.00000 0.00588 2.64582 R33 2.63642 -0.00175 0.00575 0.00000 0.00576 2.64218 R34 2.86311 -0.00098 0.00599 0.00000 0.00599 2.86910 R35 2.05772 -0.00001 0.00224 0.00000 0.00224 2.05996 R36 2.64084 0.00045 0.00481 0.00000 0.00481 2.64566 R37 2.86182 -0.00036 0.00612 0.00000 0.00612 2.86794 R38 2.07399 -0.00042 0.00424 0.00000 0.00424 2.07823 R39 2.07464 -0.00049 0.00589 0.00000 0.00589 2.08053 R40 2.06921 -0.00007 0.00396 0.00000 0.00396 2.07317 R41 2.07746 -0.00041 0.00479 0.00000 0.00479 2.08225 R42 2.07408 -0.00026 0.00501 0.00000 0.00501 2.07909 R43 2.07824 0.00036 0.00395 0.00000 0.00395 2.08220 R44 2.06922 -0.00299 0.00385 0.00000 0.00385 2.07308 R45 2.07316 -0.00105 0.00466 0.00000 0.00466 2.07782 R46 2.07922 0.00020 0.00504 0.00000 0.00504 2.08427 R47 2.68455 0.00041 0.00362 0.00000 0.00362 2.68817 R48 2.69329 -0.00181 0.00313 0.00000 0.00313 2.69642 R49 2.64901 -0.00022 0.00592 0.00000 0.00592 2.65493 R50 2.86514 -0.00140 0.00792 0.00000 0.00792 2.87306 R51 2.05998 0.00004 0.00290 0.00000 0.00290 2.06289 R52 2.63810 -0.00016 0.00657 0.00000 0.00657 2.64467 R53 2.64144 -0.00028 0.00639 0.00000 0.00639 2.64783 R54 2.86445 -0.00160 0.00650 0.00000 0.00650 2.87095 R55 2.06030 0.00006 0.00275 0.00000 0.00275 2.06305 R56 2.64344 -0.00028 0.00575 0.00000 0.00575 2.64919 R57 2.86785 -0.00108 0.00732 0.00000 0.00732 2.87517 R58 2.07525 -0.00012 0.00508 0.00000 0.00508 2.08033 R59 2.07584 -0.00045 0.00456 0.00000 0.00456 2.08039 R60 2.07511 -0.00050 0.00547 0.00000 0.00547 2.08058 R61 2.08063 -0.00033 0.00425 0.00000 0.00425 2.08488 R62 2.07499 -0.00047 0.00517 0.00000 0.00517 2.08016 R63 2.07613 -0.00041 0.00489 0.00000 0.00489 2.08101 R64 2.07557 -0.00003 0.00474 0.00000 0.00474 2.08031 R65 2.07393 -0.00058 0.00545 0.00000 0.00545 2.07938 R66 2.07778 -0.00024 0.00510 0.00000 0.00510 2.08288 R67 2.68680 0.00204 0.00194 0.00000 0.00193 2.68873 R68 2.68365 -0.00069 0.00317 0.00000 0.00316 2.68681 R69 2.64533 -0.00042 0.00538 0.00000 0.00538 2.65071 R70 2.86261 -0.00104 0.00697 0.00000 0.00697 2.86958 R71 2.06097 -0.00000 0.00316 0.00000 0.00316 2.06413 R72 2.63995 0.00146 0.00588 0.00000 0.00589 2.64583 R73 2.63643 -0.00175 0.00575 0.00000 0.00575 2.64219 R74 2.86311 -0.00098 0.00599 0.00000 0.00599 2.86910 R75 2.05772 -0.00001 0.00224 0.00000 0.00224 2.05996 R76 2.64083 0.00046 0.00481 0.00000 0.00481 2.64564 R77 2.86183 -0.00036 0.00613 0.00000 0.00613 2.86796 R78 2.07398 -0.00041 0.00424 0.00000 0.00424 2.07823 R79 2.07464 -0.00049 0.00589 0.00000 0.00589 2.08053 R80 2.06922 -0.00008 0.00397 0.00000 0.00397 2.07318 R81 2.07824 0.00036 0.00395 0.00000 0.00395 2.08219 R82 2.07408 -0.00026 0.00501 0.00000 0.00501 2.07909 R83 2.07746 -0.00041 0.00479 0.00000 0.00479 2.08225 R84 2.06926 -0.00299 0.00386 0.00000 0.00386 2.07312 R85 2.07316 -0.00104 0.00466 0.00000 0.00466 2.07782 R86 2.07922 0.00020 0.00505 0.00000 0.00505 2.08427 A1 1.87213 0.00107 0.00714 0.00000 0.00720 1.87933 A2 1.99537 -0.01754 0.02122 0.00000 0.02126 2.01663 A3 2.26243 0.02153 -0.00441 0.00000 -0.00431 2.25812 A4 1.87213 0.00109 0.00710 0.00000 0.00717 1.87929 A5 1.99493 -0.01757 0.02130 0.00000 0.02134 2.01628 A6 2.26137 0.02157 -0.00436 0.00000 -0.00426 2.25711 A7 2.16678 0.00472 -0.00002 0.00000 -0.00002 2.16676 A8 2.03917 -0.00478 -0.00234 0.00000 -0.00234 2.03682 A9 2.07659 0.00007 0.00234 0.00000 0.00234 2.07893 A10 2.08068 -0.00075 0.00109 0.00000 0.00109 2.08177 A11 2.15866 0.00197 -0.00472 0.00000 -0.00472 2.15394 A12 2.04349 -0.00123 0.00364 0.00000 0.00364 2.04713 A13 2.07197 -0.00076 0.00391 0.00000 0.00391 2.07587 A14 2.13225 0.00135 -0.00747 0.00000 -0.00747 2.12478 A15 2.07880 -0.00058 0.00356 0.00000 0.00356 2.08236 A16 2.06414 -0.00179 0.01023 0.00000 0.01023 2.07437 A17 2.10665 0.00090 -0.00521 0.00000 -0.00521 2.10145 A18 2.11225 0.00089 -0.00502 0.00000 -0.00502 2.10723 A19 2.08379 -0.00040 0.00418 0.00000 0.00418 2.08797 A20 2.12504 0.00110 -0.00884 0.00000 -0.00884 2.11620 A21 2.07435 -0.00070 0.00466 0.00000 0.00466 2.07901 A22 2.08758 0.00002 0.00264 0.00000 0.00264 2.09022 A23 2.13755 -0.00058 -0.00870 0.00000 -0.00870 2.12886 A24 2.05788 0.00056 0.00603 0.00000 0.00603 2.06391 A25 1.94359 0.00053 -0.00464 0.00000 -0.00464 1.93895 A26 1.94311 0.00072 -0.00388 0.00000 -0.00387 1.93923 A27 1.92127 0.00012 0.00053 0.00000 0.00053 1.92179 A28 1.86484 -0.00052 0.00415 0.00000 0.00415 1.86899 A29 1.90074 -0.00044 0.00146 0.00000 0.00146 1.90220 A30 1.88838 -0.00049 0.00273 0.00000 0.00273 1.89112 A31 1.92910 0.00059 -0.00433 0.00000 -0.00433 1.92477 A32 1.93727 0.00023 -0.00185 0.00000 -0.00185 1.93542 A33 1.93846 0.00024 -0.00171 0.00000 -0.00171 1.93675 A34 1.87871 -0.00052 0.00389 0.00000 0.00389 1.88259 A35 1.88267 -0.00043 0.00317 0.00000 0.00317 1.88584 A36 1.89564 -0.00016 0.00121 0.00000 0.00121 1.89685 A37 1.93895 0.00066 -0.00672 0.00000 -0.00672 1.93222 A38 1.92385 0.00028 0.00029 0.00000 0.00029 1.92414 A39 1.93272 0.00068 -0.00270 0.00000 -0.00270 1.93003 A40 1.89816 -0.00059 0.00418 0.00000 0.00418 1.90234 A41 1.86786 -0.00070 0.00344 0.00000 0.00344 1.87130 A42 1.90090 -0.00040 0.00181 0.00000 0.00181 1.90271 A43 2.15216 0.00622 -0.00708 0.00000 -0.00698 2.14518 A44 2.04951 -0.00583 0.00353 0.00000 0.00363 2.05314 A45 2.08149 -0.00041 0.00175 0.00000 0.00180 2.08330 A46 2.07571 -0.00106 0.00257 0.00000 0.00254 2.07826 A47 2.15734 0.00321 -0.00827 0.00000 -0.00826 2.14909 A48 2.05012 -0.00215 0.00568 0.00000 0.00570 2.05582 A49 2.06961 -0.00118 0.00457 0.00000 0.00457 2.07418 A50 2.13149 0.00190 -0.00894 0.00000 -0.00894 2.12255 A51 2.08195 -0.00072 0.00447 0.00000 0.00447 2.08642 A52 2.06713 -0.00218 0.01099 0.00000 0.01099 2.07812 A53 2.09801 0.00233 -0.00635 0.00000 -0.00635 2.09166 A54 2.11785 -0.00014 -0.00453 0.00000 -0.00454 2.11331 A55 2.08542 -0.00067 0.00429 0.00000 0.00430 2.08972 A56 2.12248 0.00172 -0.00888 0.00000 -0.00889 2.11359 A57 2.07521 -0.00104 0.00465 0.00000 0.00465 2.07986 A58 2.08791 0.00004 0.00247 0.00000 0.00245 2.09036 A59 2.12637 0.00097 -0.00810 0.00000 -0.00807 2.11830 A60 2.06883 -0.00104 0.00515 0.00000 0.00518 2.07400 A61 1.94243 0.00125 -0.00456 0.00000 -0.00456 1.93787 A62 1.91808 -0.00028 0.00033 0.00000 0.00033 1.91841 A63 1.94160 0.00034 -0.00364 0.00000 -0.00363 1.93796 A64 1.89762 -0.00073 0.00389 0.00000 0.00389 1.90151 A65 1.86669 -0.00033 0.00273 0.00000 0.00273 1.86942 A66 1.89584 -0.00031 0.00156 0.00000 0.00156 1.89740 A67 1.93562 0.00069 -0.00253 0.00000 -0.00253 1.93310 A68 1.93912 -0.00003 -0.00147 0.00000 -0.00147 1.93766 A69 1.93060 0.00072 -0.00401 0.00000 -0.00401 1.92659 A70 1.89302 -0.00028 0.00190 0.00000 0.00190 1.89492 A71 1.87984 -0.00096 0.00472 0.00000 0.00472 1.88456 A72 1.88365 -0.00021 0.00176 0.00000 0.00176 1.88541 A73 1.94098 0.00292 -0.00503 0.00000 -0.00503 1.93596 A74 1.92548 0.00024 0.00059 0.00000 0.00060 1.92608 A75 1.92490 -0.00062 -0.00462 0.00000 -0.00462 1.92029 A76 1.88929 -0.00094 0.00136 0.00000 0.00136 1.89065 A77 1.87612 -0.00142 0.00451 0.00000 0.00451 1.88063 A78 1.90585 -0.00027 0.00348 0.00000 0.00348 1.90933 A79 2.16704 0.00472 0.00011 0.00000 0.00010 2.16715 A80 2.03904 -0.00480 -0.00248 0.00000 -0.00248 2.03656 A81 2.07650 0.00009 0.00235 0.00000 0.00236 2.07886 A82 2.08065 -0.00078 0.00127 0.00000 0.00127 2.08192 A83 2.15955 0.00197 -0.00484 0.00000 -0.00484 2.15471 A84 2.04261 -0.00120 0.00358 0.00000 0.00358 2.04619 A85 2.07254 -0.00079 0.00406 0.00000 0.00406 2.07660 A86 2.13240 0.00136 -0.00768 0.00000 -0.00768 2.12472 A87 2.07808 -0.00057 0.00361 0.00000 0.00361 2.08169 A88 2.06408 -0.00178 0.01022 0.00000 0.01022 2.07430 A89 2.11207 0.00082 -0.00492 0.00000 -0.00492 2.10715 A90 2.10690 0.00096 -0.00530 0.00000 -0.00530 2.10160 A91 2.08458 -0.00040 0.00413 0.00000 0.00413 2.08871 A92 2.12497 0.00107 -0.00862 0.00000 -0.00862 2.11634 A93 2.07363 -0.00067 0.00450 0.00000 0.00450 2.07812 A94 2.08766 0.00004 0.00245 0.00000 0.00245 2.09011 A95 2.13707 -0.00064 -0.00863 0.00000 -0.00864 2.12844 A96 2.05828 0.00060 0.00616 0.00000 0.00616 2.06443 A97 1.94343 0.00054 -0.00469 0.00000 -0.00469 1.93874 A98 1.94343 0.00071 -0.00388 0.00000 -0.00388 1.93955 A99 1.92119 0.00012 0.00055 0.00000 0.00055 1.92174 A100 1.86495 -0.00052 0.00412 0.00000 0.00412 1.86907 A101 1.90068 -0.00043 0.00149 0.00000 0.00149 1.90217 A102 1.88824 -0.00048 0.00277 0.00000 0.00277 1.89102 A103 1.92907 0.00063 -0.00421 0.00000 -0.00421 1.92486 A104 1.93818 0.00019 -0.00149 0.00000 -0.00149 1.93670 A105 1.93758 0.00028 -0.00213 0.00000 -0.00213 1.93545 A106 1.88280 -0.00045 0.00304 0.00000 0.00304 1.88584 A107 1.87891 -0.00056 0.00392 0.00000 0.00392 1.88283 A108 1.89531 -0.00015 0.00123 0.00000 0.00123 1.89654 A109 1.93900 0.00065 -0.00671 0.00000 -0.00671 1.93229 A110 1.92371 0.00029 0.00028 0.00000 0.00028 1.92399 A111 1.93279 0.00067 -0.00270 0.00000 -0.00269 1.93010 A112 1.89819 -0.00058 0.00417 0.00000 0.00418 1.90236 A113 1.86790 -0.00070 0.00344 0.00000 0.00344 1.87134 A114 1.90085 -0.00040 0.00181 0.00000 0.00181 1.90266 A115 2.15231 0.00624 -0.00710 0.00000 -0.00700 2.14531 A116 2.04937 -0.00584 0.00351 0.00000 0.00361 2.05298 A117 2.08150 -0.00042 0.00176 0.00000 0.00180 2.08330 A118 2.07569 -0.00105 0.00256 0.00000 0.00254 2.07823 A119 2.15739 0.00322 -0.00828 0.00000 -0.00826 2.14912 A120 2.05010 -0.00217 0.00570 0.00000 0.00571 2.05581 A121 2.06962 -0.00118 0.00456 0.00000 0.00457 2.07419 A122 2.13150 0.00190 -0.00893 0.00000 -0.00893 2.12257 A123 2.08194 -0.00072 0.00446 0.00000 0.00446 2.08640 A124 2.06713 -0.00218 0.01098 0.00000 0.01099 2.07812 A125 2.09803 0.00232 -0.00634 0.00000 -0.00634 2.09169 A126 2.11783 -0.00013 -0.00454 0.00000 -0.00454 2.11329 A127 2.08542 -0.00067 0.00429 0.00000 0.00430 2.08972 A128 2.12247 0.00172 -0.00889 0.00000 -0.00889 2.11358 A129 2.07522 -0.00104 0.00465 0.00000 0.00465 2.07987 A130 2.08792 0.00004 0.00247 0.00000 0.00246 2.09038 A131 2.12636 0.00097 -0.00811 0.00000 -0.00808 2.11827 A132 2.06883 -0.00104 0.00515 0.00000 0.00518 2.07401 A133 1.94248 0.00125 -0.00457 0.00000 -0.00457 1.93791 A134 1.91803 -0.00028 0.00034 0.00000 0.00034 1.91837 A135 1.94162 0.00034 -0.00362 0.00000 -0.00362 1.93799 A136 1.89759 -0.00073 0.00389 0.00000 0.00389 1.90148 A137 1.86666 -0.00033 0.00273 0.00000 0.00273 1.86939 A138 1.89587 -0.00031 0.00155 0.00000 0.00155 1.89743 A139 1.93063 0.00072 -0.00401 0.00000 -0.00401 1.92662 A140 1.93911 -0.00003 -0.00147 0.00000 -0.00147 1.93764 A141 1.93562 0.00069 -0.00253 0.00000 -0.00253 1.93309 A142 1.88365 -0.00021 0.00176 0.00000 0.00176 1.88542 A143 1.87984 -0.00096 0.00472 0.00000 0.00473 1.88456 A144 1.89301 -0.00028 0.00190 0.00000 0.00190 1.89491 A145 1.94095 0.00292 -0.00503 0.00000 -0.00503 1.93592 A146 1.92548 0.00024 0.00060 0.00000 0.00060 1.92608 A147 1.92494 -0.00062 -0.00462 0.00000 -0.00462 1.92032 A148 1.88930 -0.00094 0.00136 0.00000 0.00136 1.89066 A149 1.87612 -0.00142 0.00451 0.00000 0.00451 1.88063 A150 1.90585 -0.00027 0.00348 0.00000 0.00348 1.90933 A151 1.89172 0.06580 -0.05374 0.00000 -0.05374 1.83798 D1 1.99835 0.00713 0.02404 0.00000 0.02399 2.02235 D2 -1.10399 0.00680 0.02460 0.00000 0.02456 -1.07944 D3 -0.63473 -0.00818 -0.01194 0.00000 -0.01190 -0.64663 D4 2.54611 -0.00851 -0.01138 0.00000 -0.01134 2.53478 D5 -0.61112 -0.01082 -0.06198 0.00000 -0.06200 -0.67312 D6 2.52418 -0.01430 -0.11636 0.00000 -0.11640 2.40778 D7 1.91662 -0.00962 -0.00840 0.00000 -0.00837 1.90825 D8 -1.23126 -0.01310 -0.06278 0.00000 -0.06277 -1.29403 D9 2.72409 -0.02050 -0.09600 0.00000 -0.09600 2.62809 D10 0.23059 -0.02805 -0.14834 0.00000 -0.14834 0.08225 D11 1.99920 0.00715 0.02447 0.00000 0.02443 2.02362 D12 -1.10468 0.00682 0.02512 0.00000 0.02507 -1.07961 D13 -0.63132 -0.00822 -0.01145 0.00000 -0.01140 -0.64272 D14 2.54798 -0.00855 -0.01080 0.00000 -0.01075 2.53723 D15 -0.60996 -0.01079 -0.06190 0.00000 -0.06192 -0.67188 D16 2.52495 -0.01427 -0.11641 0.00000 -0.11645 2.40851 D17 1.91503 -0.00962 -0.00838 0.00000 -0.00834 1.90669 D18 -1.23324 -0.01310 -0.06288 0.00000 -0.06287 -1.29611 D19 2.72393 -0.02046 -0.09598 0.00000 -0.09599 2.62795 D20 0.23323 -0.02802 -0.14821 0.00000 -0.14820 0.08503 D21 -3.11125 -0.00007 -0.00008 0.00000 -0.00008 -3.11133 D22 0.00060 -0.00042 0.00063 0.00000 0.00063 0.00123 D23 -0.00969 0.00017 -0.00075 0.00000 -0.00075 -0.01044 D24 3.10216 -0.00019 -0.00005 0.00000 -0.00004 3.10212 D25 3.10467 0.00028 0.00003 0.00000 0.00003 3.10470 D26 -0.01621 0.00021 0.00150 0.00000 0.00151 -0.01470 D27 0.00020 -0.00015 0.00062 0.00000 0.00062 0.00082 D28 -3.12067 -0.00021 0.00209 0.00000 0.00209 -3.11859 D29 3.13066 -0.00014 0.00038 0.00000 0.00038 3.13105 D30 0.00877 -0.00009 0.00049 0.00000 0.00049 0.00926 D31 0.01686 0.00014 -0.00014 0.00000 -0.00014 0.01672 D32 -3.10503 0.00019 -0.00003 0.00000 -0.00003 -3.10506 D33 -0.73010 0.00013 -0.00007 0.00000 -0.00007 -0.73017 D34 1.34913 0.00031 -0.00047 0.00000 -0.00047 1.34866 D35 -2.84000 0.00025 0.00079 0.00000 0.00079 -2.83921 D36 2.38234 -0.00022 0.00058 0.00000 0.00059 2.38292 D37 -1.82161 -0.00003 0.00019 0.00000 0.00018 -1.82143 D38 0.27244 -0.00009 0.00145 0.00000 0.00145 0.27389 D39 0.00193 -0.00002 -0.00012 0.00000 -0.00012 0.00181 D40 -3.12225 -0.00005 0.00015 0.00000 0.00015 -3.12210 D41 -3.11988 0.00004 -0.00002 0.00000 -0.00002 -3.11990 D42 0.03912 0.00001 0.00025 0.00000 0.00025 0.03937 D43 3.13363 0.00005 -0.00040 0.00000 -0.00040 3.13323 D44 -0.01188 0.00002 0.00007 0.00000 0.00007 -0.01181 D45 -0.02543 0.00008 -0.00067 0.00000 -0.00067 -0.02610 D46 3.11224 0.00006 -0.00020 0.00000 -0.00020 3.11205 D47 1.43617 -0.00001 0.00007 0.00000 0.00007 1.43624 D48 -0.64712 0.00011 -0.00079 0.00000 -0.00079 -0.64791 D49 -2.75797 -0.00001 0.00009 0.00000 0.00009 -2.75788 D50 -1.68752 -0.00002 0.00019 0.00000 0.00019 -1.68733 D51 2.51236 0.00010 -0.00067 0.00000 -0.00067 2.51170 D52 0.40152 -0.00002 0.00021 0.00000 0.00021 0.40173 D53 0.01083 0.00007 -0.00035 0.00000 -0.00035 0.01048 D54 3.13265 0.00012 -0.00194 0.00000 -0.00194 3.13071 D55 -3.13466 0.00004 0.00012 0.00000 0.00012 -3.13454 D56 -0.01284 0.00009 -0.00147 0.00000 -0.00147 -0.01431 D57 1.18741 0.00011 -0.00197 0.00000 -0.00197 1.18545 D58 -2.99045 -0.00000 -0.00093 0.00000 -0.00093 -2.99138 D59 -0.88576 0.00012 -0.00023 0.00000 -0.00023 -0.88599 D60 -1.93380 0.00005 -0.00048 0.00000 -0.00048 -1.93428 D61 0.17152 -0.00006 0.00056 0.00000 0.00056 0.17208 D62 2.27621 0.00007 0.00125 0.00000 0.00126 2.27747 D63 3.12924 -0.00156 -0.04193 0.00000 -0.04196 3.08727 D64 -0.01496 -0.00331 -0.03260 0.00000 -0.03262 -0.04758 D65 -0.00596 0.00199 0.01333 0.00000 0.01333 0.00737 D66 3.13303 0.00025 0.02267 0.00000 0.02267 -3.12748 D67 3.13854 0.00139 0.04148 0.00000 0.04145 -3.10320 D68 -0.01657 -0.00175 0.02001 0.00000 0.01997 0.00340 D69 -0.00908 -0.00192 -0.01099 0.00000 -0.01098 -0.02007 D70 3.11900 -0.00505 -0.03246 0.00000 -0.03246 3.08653 D71 3.13909 -0.00101 0.00052 0.00000 0.00052 3.13961 D72 0.01468 -0.00071 -0.00908 0.00000 -0.00909 0.00559 D73 -0.00006 0.00062 -0.00831 0.00000 -0.00830 -0.00836 D74 -3.12447 0.00092 -0.01791 0.00000 -0.01792 3.14080 D75 1.35185 0.00095 -0.00469 0.00000 -0.00469 1.34716 D76 -2.82825 0.00066 -0.00255 0.00000 -0.00256 -2.83081 D77 -0.72794 0.00031 -0.00273 0.00000 -0.00274 -0.73068 D78 -1.79231 -0.00077 0.00453 0.00000 0.00453 -1.78778 D79 0.31077 -0.00106 0.00667 0.00000 0.00667 0.31744 D80 2.41108 -0.00141 0.00649 0.00000 0.00649 2.41757 D81 -0.00788 -0.00065 0.00208 0.00000 0.00208 -0.00579 D82 3.11273 -0.00027 0.00893 0.00000 0.00893 3.12166 D83 -3.13217 -0.00034 -0.00760 0.00000 -0.00760 -3.13976 D84 -0.01156 0.00004 -0.00075 0.00000 -0.00075 -0.01232 D85 3.12049 0.00155 0.00770 0.00000 0.00769 3.12818 D86 -0.00790 0.00070 0.00061 0.00000 0.00061 -0.00729 D87 0.00013 0.00113 0.00078 0.00000 0.00078 0.00091 D88 -3.12826 0.00029 -0.00631 0.00000 -0.00630 -3.13455 D89 0.90777 -0.00032 -0.00248 0.00000 -0.00249 0.90528 D90 3.01463 -0.00023 -0.00277 0.00000 -0.00277 3.01186 D91 -1.17686 -0.00004 -0.00415 0.00000 -0.00416 -1.18102 D92 -2.25543 0.00005 0.00468 0.00000 0.00469 -2.25075 D93 -0.14857 0.00014 0.00440 0.00000 0.00440 -0.14417 D94 1.94312 0.00033 0.00301 0.00000 0.00302 1.94614 D95 0.01629 0.00058 0.00393 0.00000 0.00392 0.02021 D96 -3.11224 0.00360 0.02499 0.00000 0.02496 -3.08728 D97 -3.11217 -0.00026 -0.00312 0.00000 -0.00312 -3.11529 D98 0.04249 0.00276 0.01794 0.00000 0.01792 0.06041 D99 0.92266 0.00064 0.00502 0.00000 0.00502 0.92767 D100 3.01926 0.00153 0.00384 0.00000 0.00384 3.02310 D101 -1.15707 0.00094 0.00557 0.00000 0.00557 -1.15150 D102 -2.23231 -0.00246 -0.01629 0.00000 -0.01629 -2.24859 D103 -0.13570 -0.00157 -0.01746 0.00000 -0.01746 -0.15316 D104 1.97115 -0.00215 -0.01573 0.00000 -0.01573 1.95542 D105 -3.11375 -0.00007 -0.00002 0.00000 -0.00002 -3.11377 D106 -0.00263 -0.00042 0.00069 0.00000 0.00069 -0.00193 D107 -0.01063 0.00017 -0.00078 0.00000 -0.00078 -0.01140 D108 3.10049 -0.00018 -0.00007 0.00000 -0.00006 3.10043 D109 3.10609 0.00028 -0.00016 0.00000 -0.00016 3.10593 D110 -0.01516 0.00022 0.00139 0.00000 0.00139 -0.01377 D111 0.00016 -0.00014 0.00050 0.00000 0.00050 0.00066 D112 -3.12109 -0.00020 0.00205 0.00000 0.00205 -3.11904 D113 3.13199 -0.00014 0.00042 0.00000 0.00042 3.13240 D114 0.01009 -0.00010 0.00063 0.00000 0.00063 0.01071 D115 0.01884 0.00013 -0.00011 0.00000 -0.00011 0.01874 D116 -3.10306 0.00017 0.00010 0.00000 0.00010 -3.10295 D117 -0.72452 0.00013 -0.00004 0.00000 -0.00004 -0.72456 D118 1.35497 0.00031 -0.00051 0.00000 -0.00052 1.35445 D119 -2.83418 0.00024 0.00081 0.00000 0.00081 -2.83338 D120 2.38721 -0.00021 0.00062 0.00000 0.00063 2.38784 D121 -1.81648 -0.00003 0.00015 0.00000 0.00015 -1.81633 D122 0.27755 -0.00010 0.00147 0.00000 0.00147 0.27902 D123 0.00127 -0.00001 -0.00023 0.00000 -0.00023 0.00103 D124 -3.12300 -0.00005 -0.00001 0.00000 -0.00001 -3.12301 D125 -3.12057 0.00004 -0.00003 0.00000 -0.00003 -3.12060 D126 0.03835 -0.00000 0.00019 0.00000 0.00019 0.03854 D127 3.13372 0.00004 -0.00042 0.00000 -0.00042 3.13330 D128 -0.01224 0.00003 0.00005 0.00000 0.00005 -0.01220 D129 -0.02515 0.00008 -0.00064 0.00000 -0.00063 -0.02578 D130 3.11208 0.00006 -0.00017 0.00000 -0.00017 3.11191 D131 1.70729 0.00001 -0.00019 0.00000 -0.00019 1.70709 D132 -0.38171 0.00003 -0.00029 0.00000 -0.00029 -0.38200 D133 -2.49216 -0.00010 0.00060 0.00000 0.00060 -2.49156 D134 -1.41656 -0.00000 -0.00012 0.00000 -0.00012 -1.41668 D135 2.77763 0.00002 -0.00021 0.00000 -0.00021 2.77742 D136 0.66718 -0.00011 0.00067 0.00000 0.00067 0.66785 D137 0.01154 0.00006 -0.00021 0.00000 -0.00021 0.01133 D138 3.13370 0.00010 -0.00187 0.00000 -0.00187 3.13183 D139 -3.13440 0.00004 0.00025 0.00000 0.00025 -3.13415 D140 -0.01224 0.00009 -0.00141 0.00000 -0.00141 -0.01365 D141 1.18655 0.00010 -0.00196 0.00000 -0.00196 1.18458 D142 -2.99134 -0.00001 -0.00093 0.00000 -0.00093 -2.99227 D143 -0.88675 0.00012 -0.00023 0.00000 -0.00023 -0.88699 D144 -1.93503 0.00004 -0.00040 0.00000 -0.00040 -1.93543 D145 0.17027 -0.00006 0.00063 0.00000 0.00063 0.17091 D146 2.27486 0.00006 0.00133 0.00000 0.00133 2.27619 D147 3.12845 -0.00156 -0.04207 0.00000 -0.04211 3.08634 D148 -0.01588 -0.00331 -0.03269 0.00000 -0.03272 -0.04859 D149 -0.00635 0.00199 0.01333 0.00000 0.01332 0.00697 D150 3.13251 0.00025 0.02271 0.00000 0.02271 -3.12796 D151 3.13926 0.00139 0.04162 0.00000 0.04158 -3.10234 D152 -0.01584 -0.00174 0.02010 0.00000 0.02006 0.00422 D153 -0.00873 -0.00192 -0.01098 0.00000 -0.01097 -0.01970 D154 3.11935 -0.00505 -0.03249 0.00000 -0.03250 3.08685 D155 3.13919 -0.00101 0.00055 0.00000 0.00055 3.13974 D156 0.01478 -0.00071 -0.00910 0.00000 -0.00911 0.00567 D157 0.00016 0.00062 -0.00832 0.00000 -0.00832 -0.00815 D158 -3.12425 0.00092 -0.01797 0.00000 -0.01798 3.14096 D159 1.35229 0.00095 -0.00470 0.00000 -0.00471 1.34758 D160 -2.82785 0.00066 -0.00257 0.00000 -0.00258 -2.83042 D161 -0.72752 0.00031 -0.00275 0.00000 -0.00275 -0.73027 D162 -1.79200 -0.00077 0.00456 0.00000 0.00456 -1.78743 D163 0.31105 -0.00106 0.00669 0.00000 0.00670 0.31775 D164 2.41138 -0.00141 0.00652 0.00000 0.00652 2.41790 D165 -0.00764 -0.00065 0.00211 0.00000 0.00212 -0.00553 D166 3.11296 -0.00027 0.00898 0.00000 0.00898 3.12194 D167 -3.13194 -0.00034 -0.00761 0.00000 -0.00761 -3.13955 D168 -0.01134 0.00004 -0.00074 0.00000 -0.00074 -0.01208 D169 3.12034 0.00155 0.00772 0.00000 0.00771 3.12804 D170 -0.00818 0.00071 0.00059 0.00000 0.00059 -0.00759 D171 -0.00001 0.00113 0.00077 0.00000 0.00077 0.00076 D172 -3.12853 0.00029 -0.00635 0.00000 -0.00635 -3.13487 D173 -1.17661 -0.00004 -0.00417 0.00000 -0.00417 -1.18078 D174 3.01487 -0.00023 -0.00278 0.00000 -0.00278 3.01209 D175 0.90804 -0.00032 -0.00250 0.00000 -0.00250 0.90554 D176 1.94337 0.00033 0.00303 0.00000 0.00303 1.94640 D177 -0.14833 0.00014 0.00441 0.00000 0.00441 -0.14392 D178 -2.25517 0.00005 0.00470 0.00000 0.00470 -2.25047 D179 0.01627 0.00058 0.00393 0.00000 0.00393 0.02020 D180 -3.11225 0.00359 0.02503 0.00000 0.02500 -3.08725 D181 -3.11231 -0.00026 -0.00316 0.00000 -0.00315 -3.11547 D182 0.04235 0.00276 0.01795 0.00000 0.01793 0.06027 D183 0.92270 0.00064 0.00505 0.00000 0.00505 0.92774 D184 3.01928 0.00152 0.00388 0.00000 0.00388 3.02316 D185 -1.15702 0.00094 0.00560 0.00000 0.00560 -1.15142 D186 -2.23227 -0.00245 -0.01629 0.00000 -0.01630 -2.24856 D187 -0.13568 -0.00157 -0.01746 0.00000 -0.01746 -0.15315 D188 1.97120 -0.00215 -0.01574 0.00000 -0.01574 1.95546 Item Value Threshold Converged? Maximum Force 0.065803 0.000450 NO RMS Force 0.005043 0.000300 NO Maximum Displacement 1.705244 0.001800 NO RMS Displacement 0.391778 0.001200 NO Predicted change in Energy=-1.813454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 10:33:00 2016, MaxMem= 2147483648 cpu: 14.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.18D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.666032 -0.871363 -0.521149 2 15 0 -1.666252 -0.871722 0.521647 3 6 0 3.340523 -1.536943 -0.195455 4 6 0 3.674225 -2.346543 0.926966 5 6 0 5.001267 -2.772016 1.096260 6 1 0 5.253031 -3.384407 1.964348 7 6 0 6.011089 -2.412108 0.194966 8 6 0 5.682509 -1.604713 -0.900663 9 1 0 6.461092 -1.310084 -1.606719 10 6 0 4.366594 -1.167400 -1.113797 11 6 0 2.669604 -2.756043 1.992084 12 1 0 2.012054 -1.915037 2.260725 13 6 0 7.432425 -2.910540 0.393606 14 1 0 7.539278 -3.932062 -0.009289 15 6 0 4.088583 -0.280513 -2.318347 16 1 0 3.836443 0.742343 -1.998744 17 6 0 1.765887 0.955862 -0.428599 18 6 0 2.567641 1.638772 0.528071 19 6 0 2.636042 3.039125 0.484904 20 1 0 3.251198 3.559601 1.222318 21 6 0 1.930181 3.779268 -0.471263 22 6 0 1.144047 3.102982 -1.409105 23 1 0 0.580005 3.669077 -2.150509 24 6 0 1.061088 1.705421 -1.409892 25 6 0 3.369531 0.923527 1.601019 26 1 0 4.287157 0.485638 1.181888 27 6 0 2.012737 5.295271 -0.465040 28 1 0 3.062783 5.629176 -0.458263 29 6 0 0.249874 1.021029 -2.494695 30 1 0 -0.463816 0.309999 -2.060475 31 6 0 -3.340674 -1.536690 0.194190 32 6 0 -3.673338 -2.347160 -0.926537 33 6 0 -5.000926 -2.774640 -1.095620 34 1 0 -5.252412 -3.389185 -1.962079 35 6 0 -6.010708 -2.413816 -0.196320 36 6 0 -5.682835 -1.603680 0.898875 37 1 0 -6.461503 -1.307674 1.604499 38 6 0 -4.368194 -1.166080 1.112255 39 6 0 -2.669393 -2.756521 -1.992373 40 1 0 -2.009551 -1.916422 -2.258345 41 6 0 -7.434212 -2.908807 -0.387952 42 1 0 -7.621402 -3.790712 0.247983 43 6 0 -4.090411 -0.278049 2.316048 44 1 0 -3.837122 0.744210 1.995569 45 6 0 -1.765259 0.955524 0.428368 46 6 0 -2.566702 1.638586 -0.528460 47 6 0 -2.635206 3.038934 -0.484979 48 1 0 -3.250210 3.559547 -1.222424 49 6 0 -1.929685 3.778917 0.471571 50 6 0 -1.143530 3.102491 1.409295 51 1 0 -0.579650 3.668467 2.150914 52 6 0 -1.060507 1.704943 1.409799 53 6 0 -3.368076 0.923564 -1.601975 54 1 0 -4.286054 0.485807 -1.183486 55 6 0 -2.012626 5.294900 0.465920 56 1 0 -1.520578 5.702896 -0.431573 57 6 0 -0.249307 1.020351 2.494503 58 1 0 0.464455 0.309458 2.060117 59 14 0 -0.000134 -2.203698 -0.001112 60 1 0 -1.515231 5.720615 1.350128 61 1 0 -3.062759 5.628537 0.459382 62 1 0 -4.972860 -0.239420 2.972241 63 1 0 -3.231922 -0.661912 2.890954 64 1 0 -7.612731 -3.198994 -1.434672 65 1 0 -8.161562 -2.130412 -0.109097 66 1 0 -2.024247 -3.574538 -1.636555 67 1 0 -3.195871 -3.098714 -2.896762 68 1 0 -0.313482 1.764109 -3.077307 69 1 0 0.918207 0.458070 -3.167672 70 1 0 1.515308 5.721206 -1.349121 71 1 0 1.520494 5.702776 0.432575 72 1 0 3.643150 1.631032 2.398954 73 1 0 2.792005 0.101671 2.042136 74 1 0 0.313983 1.763328 3.077310 75 1 0 -0.917614 0.457175 3.167328 76 1 0 -3.641073 1.631226 -2.399987 77 1 0 -2.790450 0.101622 -2.042826 78 1 0 2.022153 -3.571220 1.633952 79 1 0 3.195446 -3.102316 2.895281 80 1 0 4.970431 -0.243316 -2.975423 81 1 0 3.229181 -0.664274 -2.891988 82 1 0 7.692204 -2.940417 1.463400 83 1 0 8.153659 -2.261650 -0.126355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1230543 0.0638347 0.0490335 Leave Link 202 at Mon Jul 4 10:33:00 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5212.1491952240 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1923942115 Hartrees. Nuclear repulsion after empirical dispersion term = 5211.9568010125 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 10:33:00 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.56D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.08D-06 EigRej= 9.67D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.1321465320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1091 1091 1105 1106 1106 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 10:36:33 2016, MaxMem= 2147483648 cpu: 1660.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 10:36:34 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000231 0.000004 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000041 0.001811 -0.000022 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.63D-01 Max alpha theta= 6.825 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 10:36:40 2016, MaxMem= 2147483648 cpu: 48.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92906114824 DIIS: error= 3.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92906114824 IErMin= 1 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 64.814 Goal= None Shift= 0.000 RMSDP=9.53D-05 MaxDP=7.01D-03 OVMax= 5.09D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.53D-05 CP: 1.00D+00 E= -2369.92922230087 Delta-E= -0.000161152639 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92922230087 IErMin= 2 ErrMin= 7.75D-05 ErrMax= 7.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 2.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-01 0.955D+00 Coeff: 0.449D-01 0.955D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.53D-06 MaxDP=7.58D-04 DE=-1.61D-04 OVMax= 3.10D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92881166847 Delta-E= 0.000410632407 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92881166847 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 4.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.53D-06 MaxDP=7.58D-04 DE= 4.11D-04 OVMax= 8.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.25D-05 CP: 1.00D+00 E= -2369.92845111850 Delta-E= 0.000360549971 Rises=F Damp=F DIIS: error= 6.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92881166847 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 6.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 4.56D-05 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 Coeff-Com: 0.742D+00 0.258D+00 Coeff-En: 0.826D+00 0.174D+00 Coeff: 0.802D+00 0.198D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.50D-03 DE= 3.61D-04 OVMax= 5.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 8.24D-01 E= -2369.92885194877 Delta-E= -0.000400830274 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92885194877 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 4.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.345D+00 0.177D-02 0.654D+00 Coeff-En: 0.260D+00 0.000D+00 0.740D+00 Coeff: 0.344D+00 0.177D-02 0.654D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=3.72D-04 DE=-4.01D-04 OVMax= 1.68D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 7.93D-01 1.20D+00 E= -2369.92886351568 Delta-E= -0.000011566912 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92886351568 IErMin= 4 ErrMin= 8.10D-05 ErrMax= 8.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-01-0.937D-01 0.582D+00 0.482D+00 Coeff: 0.299D-01-0.937D-01 0.582D+00 0.482D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.24D-04 DE=-1.16D-05 OVMax= 7.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.31D-07 CP: 1.00D+00 7.98D-01 1.21D+00 4.53D-01 E= -2369.92886787505 Delta-E= -0.000004359369 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92886787505 IErMin= 5 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 4.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02-0.663D-01 0.357D+00 0.346D+00 0.370D+00 Coeff: -0.670D-02-0.663D-01 0.357D+00 0.346D+00 0.370D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=5.48D-05 DE=-4.36D-06 OVMax= 2.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 8.00D-01 1.23D+00 5.24D-01 5.35D-01 E= -2369.92886838188 Delta-E= -0.000000506825 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92886838188 IErMin= 6 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02-0.372D-01 0.197D+00 0.196D+00 0.236D+00 0.414D+00 Coeff: -0.583D-02-0.372D-01 0.197D+00 0.196D+00 0.236D+00 0.414D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.06D-05 DE=-5.07D-07 OVMax= 4.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 8.00D-01 1.23D+00 5.22D-01 5.50D-01 CP: 8.03D-01 E= -2369.92886840029 Delta-E= -0.000000018409 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92886840029 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02-0.163D-01 0.856D-01 0.870D-01 0.110D+00 0.275D+00 Coeff-Com: 0.462D+00 Coeff: -0.286D-02-0.163D-01 0.856D-01 0.870D-01 0.110D+00 0.275D+00 Coeff: 0.462D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=4.17D-06 DE=-1.84D-08 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 8.00D-01 1.23D+00 5.23D-01 5.40D-01 CP: 8.20D-01 7.34D-01 E= -2369.92886840230 Delta-E= -0.000000002016 Rises=F Damp=F DIIS: error= 8.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92886840230 IErMin= 8 ErrMin= 8.44D-07 ErrMax= 8.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-03-0.436D-02 0.227D-01 0.237D-01 0.319D-01 0.113D+00 Coeff-Com: 0.341D+00 0.473D+00 Coeff: -0.893D-03-0.436D-02 0.227D-01 0.237D-01 0.319D-01 0.113D+00 Coeff: 0.341D+00 0.473D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.65D-06 DE=-2.02D-09 OVMax= 7.84D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 8.00D-01 1.23D+00 5.23D-01 5.43D-01 CP: 8.15D-01 7.55D-01 6.91D-01 E= -2369.92886840279 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92886840279 IErMin= 9 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-03-0.130D-02 0.672D-02 0.719D-02 0.103D-01 0.461D-01 Coeff-Com: 0.171D+00 0.290D+00 0.470D+00 Coeff: -0.302D-03-0.130D-02 0.672D-02 0.719D-02 0.103D-01 0.461D-01 Coeff: 0.171D+00 0.290D+00 0.470D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=1.06D-06 DE=-4.89D-10 OVMax= 3.63D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.68D-09 CP: 1.00D+00 8.00D-01 1.23D+00 5.23D-01 5.43D-01 CP: 8.16D-01 7.64D-01 7.33D-01 6.63D-01 E= -2369.92886840277 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2369.92886840279 IErMin=10 ErrMin= 7.23D-08 ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03-0.459D-03 0.234D-02 0.256D-02 0.394D-02 0.208D-01 Coeff-Com: 0.875D-01 0.160D+00 0.358D+00 0.366D+00 Coeff: -0.123D-03-0.459D-03 0.234D-02 0.256D-02 0.394D-02 0.208D-01 Coeff: 0.875D-01 0.160D+00 0.358D+00 0.366D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=5.47D-07 DE= 2.36D-11 OVMax= 1.60D-06 SCF Done: E(RB97D) = -2369.92886840 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0033 KE= 2.362067900029D+03 PE=-1.598310613357D+04 EE= 6.039152564124D+03 Leave Link 502 at Mon Jul 4 10:41:58 2016, MaxMem= 2147483648 cpu: 2386.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 10:41:59 2016, MaxMem= 2147483648 cpu: 9.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 10:41:59 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 10:43:04 2016, MaxMem= 2147483648 cpu: 510.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.11364855D-03 8.54766959D-01 7.53022909D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002147592 0.000907495 -0.000501819 2 15 0.002191169 0.000890125 0.000203435 3 6 -0.004356454 -0.001975379 -0.000358099 4 6 0.000890936 -0.001593842 -0.001458809 5 6 0.001952624 0.004165935 0.003825964 6 1 0.000315963 0.000814032 0.000790890 7 6 -0.005167915 -0.001694666 -0.000669643 8 6 0.005153644 -0.001988198 -0.003179114 9 1 0.000861676 -0.000349810 -0.000551758 10 6 0.000500532 0.001677683 0.001797142 11 6 -0.002794511 0.000939300 0.001234170 12 1 -0.000606523 -0.002097159 0.000445852 13 6 0.002279625 0.001362556 0.000205722 14 1 -0.000685094 0.001397744 -0.001298427 15 6 -0.001412081 -0.002565997 -0.001556687 16 1 -0.000679039 -0.000975807 0.002023913 17 6 0.000882851 0.004698797 -0.000531956 18 6 -0.000776505 -0.000659859 -0.002459928 19 6 0.002487969 -0.003431853 0.004389945 20 1 0.000687159 -0.000505720 0.000942260 21 6 0.000072789 0.006202049 -0.001566557 22 6 -0.001923214 -0.004040838 -0.003957721 23 1 -0.000682271 -0.000357420 -0.000094518 24 6 0.001652295 -0.002065731 0.002081365 25 6 0.002328998 0.002553522 0.000307482 26 1 0.001061136 0.000252961 -0.001718996 27 6 0.000895414 -0.002142244 0.001485723 28 1 0.002193595 0.000094776 -0.000356933 29 6 0.000167167 0.002231077 -0.002414558 30 1 -0.000056133 0.000673266 0.001160184 31 6 0.004230086 -0.002012273 0.001061217 32 6 -0.001083733 -0.000939064 0.001915163 33 6 -0.001611984 0.002809263 -0.005112799 34 1 -0.000290683 0.000528969 -0.000987762 35 6 0.005037558 -0.001719150 0.001319232 36 6 -0.005253364 -0.000450735 0.003439422 37 1 -0.000872851 -0.000120437 0.000646507 38 6 -0.000335579 0.000961973 -0.002175424 39 6 0.002812911 0.000339648 -0.001466776 40 1 0.000498387 -0.002174410 0.000289403 41 6 -0.002403958 0.001125336 -0.000121408 42 1 0.000635991 0.001604760 0.001061906 43 6 0.001287427 -0.001994301 0.002318590 44 1 0.000595668 -0.001615097 -0.001582895 45 6 -0.000596244 0.004660041 -0.001035740 46 6 0.000755284 0.000137148 0.002548144 47 6 -0.002722018 -0.004525368 -0.003054349 48 1 -0.000724440 -0.000744916 -0.000730743 49 6 0.000303415 0.006364670 -0.000539520 50 6 0.001725384 -0.002634422 0.005074298 51 1 0.000658923 -0.000345304 0.000214056 52 6 -0.001788211 -0.002533739 -0.001314749 53 6 -0.002186877 0.002441068 -0.001144030 54 1 -0.001028708 0.000861999 0.001532579 55 6 -0.001034459 -0.002453567 -0.000712763 56 1 0.001181965 0.000151053 -0.001020007 57 6 -0.000012400 0.002899134 0.001556035 58 1 0.000090141 0.000254239 -0.001318641 59 14 -0.000074171 -0.002526599 0.000415499 60 1 0.000968880 -0.000162462 0.001730215 61 1 -0.002180546 0.000333362 0.000285710 62 1 -0.002040091 0.000566518 0.000999716 63 1 0.001545538 0.001431542 0.000566913 64 1 0.000147043 -0.000130691 -0.002215412 65 1 -0.000954342 -0.001859117 0.000562328 66 1 0.000615249 0.001596713 0.001249327 67 1 -0.001201982 0.000240986 -0.001945705 68 1 -0.001338926 -0.001427133 -0.000231430 69 1 0.002315899 0.000252302 -0.000771441 70 1 -0.000993329 -0.000662003 -0.001591081 71 1 -0.001161798 0.000543943 0.000905502 72 1 0.000049946 -0.001458106 0.002062858 73 1 -0.000927432 0.000776933 0.000136653 74 1 0.001254550 -0.001346337 0.000697867 75 1 -0.002293502 0.000626600 0.000626514 76 1 -0.000153780 -0.002046091 -0.001475025 77 1 0.000970319 0.000641831 -0.000376625 78 1 -0.000536730 0.001135229 -0.001712141 79 1 0.001233516 0.000807967 0.001770995 80 1 0.002055310 0.000092799 -0.001110006 81 1 -0.001465328 0.001255650 -0.001016873 82 1 -0.000025555 -0.000141263 0.002178987 83 1 0.001035423 -0.001835884 -0.000620814 ------------------------------------------------------------------- Cartesian Forces: Max 0.006364670 RMS 0.001897495 Leave Link 716 at Mon Jul 4 10:43:04 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044208343 RMS 0.003119860 Search for a local minimum. Step number 5 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31199D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00459 0.00472 0.00472 0.00491 Eigenvalues --- 0.00491 0.00499 0.00499 0.00505 0.00505 Eigenvalues --- 0.00511 0.00512 0.00751 0.00768 0.00768 Eigenvalues --- 0.00800 0.01186 0.01282 0.01282 0.01291 Eigenvalues --- 0.01314 0.01337 0.01341 0.01343 0.01377 Eigenvalues --- 0.01378 0.01395 0.01395 0.01414 0.01455 Eigenvalues --- 0.01501 0.01501 0.01524 0.01553 0.01678 Eigenvalues --- 0.01801 0.01802 0.01835 0.01846 0.01964 Eigenvalues --- 0.01964 0.01990 0.01991 0.02038 0.02040 Eigenvalues --- 0.02048 0.02049 0.02051 0.02051 0.02058 Eigenvalues --- 0.02059 0.02070 0.02076 0.02084 0.02084 Eigenvalues --- 0.07074 0.07075 0.07090 0.07090 0.07092 Eigenvalues --- 0.07093 0.07119 0.07128 0.07133 0.07134 Eigenvalues --- 0.07134 0.07135 0.07163 0.07171 0.07173 Eigenvalues --- 0.07173 0.07180 0.07182 0.07190 0.07191 Eigenvalues --- 0.07195 0.07196 0.07233 0.07235 0.09945 Eigenvalues --- 0.14088 0.15997 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16134 0.17898 Eigenvalues --- 0.19507 0.19945 0.22028 0.22768 0.23446 Eigenvalues --- 0.23446 0.23446 0.23466 0.23485 0.23486 Eigenvalues --- 0.23486 0.23796 0.23804 0.23887 0.23894 Eigenvalues --- 0.24038 0.24165 0.24633 0.24949 0.24975 Eigenvalues --- 0.24977 0.24981 0.24983 0.24986 0.24987 Eigenvalues --- 0.24990 0.24990 0.24991 0.24992 0.24994 Eigenvalues --- 0.24996 0.24996 0.24997 0.24997 0.24999 Eigenvalues --- 0.25035 0.28152 0.30060 0.30092 0.30153 Eigenvalues --- 0.30186 0.30225 0.30293 0.30319 0.30350 Eigenvalues --- 0.30385 0.30391 0.30444 0.30823 0.33208 Eigenvalues --- 0.33212 0.33229 0.33247 0.33303 0.33307 Eigenvalues --- 0.33347 0.33350 0.33368 0.33374 0.33402 Eigenvalues --- 0.33412 0.33419 0.33421 0.33426 0.33429 Eigenvalues --- 0.33452 0.33455 0.33459 0.33462 0.33463 Eigenvalues --- 0.33464 0.33467 0.33487 0.33499 0.33513 Eigenvalues --- 0.33523 0.33553 0.33585 0.33596 0.33606 Eigenvalues --- 0.33746 0.33888 0.33892 0.33892 0.33991 Eigenvalues --- 0.34463 0.34482 0.34530 0.34541 0.34551 Eigenvalues --- 0.34592 0.34731 0.34734 0.39443 0.39493 Eigenvalues --- 0.39802 0.39822 0.40139 0.40176 0.40421 Eigenvalues --- 0.40428 0.42766 0.42789 0.43118 0.43149 Eigenvalues --- 0.43624 0.44179 0.44334 0.44395 0.44731 Eigenvalues --- 0.44833 0.45093 0.45171 0.45229 0.45257 Eigenvalues --- 0.45504 0.45540 2.05146 RFO step: Lambda=-7.44655922D-03 EMin= 4.58903164D-03 Quartic linear search produced a step of 0.27089. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04789919 RMS(Int)= 0.00025162 Iteration 2 RMS(Cart)= 0.00061223 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002281 ITry= 1 IFail=0 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46031 0.00177 0.00026 0.00530 0.00557 3.46588 R2 3.46253 0.00182 0.00024 0.00459 0.00483 3.46736 R3 4.14952 -0.00211 0.00073 0.00726 0.00798 4.15750 R4 3.46037 0.00178 0.00026 0.00532 0.00558 3.46595 R5 3.46255 0.00183 0.00024 0.00462 0.00486 3.46741 R6 4.15026 -0.00211 0.00073 0.00727 0.00799 4.15825 R7 2.69021 -0.00179 -0.00019 -0.00306 -0.00325 2.68696 R8 2.69426 -0.00206 -0.00017 -0.00300 -0.00317 2.69109 R9 2.65285 -0.00299 -0.00032 -0.00523 -0.00555 2.64730 R10 2.87302 -0.00324 -0.00042 -0.00759 -0.00801 2.86501 R11 2.06317 -0.00118 -0.00015 -0.00262 -0.00277 2.06040 R12 2.64670 -0.00325 -0.00034 -0.00572 -0.00606 2.64064 R13 2.64579 -0.00329 -0.00034 -0.00577 -0.00611 2.63968 R14 2.87094 -0.00276 -0.00034 -0.00637 -0.00671 2.86423 R15 2.06276 -0.00107 -0.00014 -0.00241 -0.00256 2.06020 R16 2.65121 -0.00298 -0.00030 -0.00508 -0.00538 2.64584 R17 2.87512 -0.00292 -0.00039 -0.00704 -0.00743 2.86769 R18 2.08027 -0.00200 -0.00027 -0.00455 -0.00482 2.07545 R19 2.08039 -0.00189 -0.00024 -0.00419 -0.00443 2.07596 R20 2.08057 -0.00229 -0.00029 -0.00505 -0.00534 2.07523 R21 2.08492 -0.00175 -0.00022 -0.00390 -0.00412 2.08080 R22 2.08113 -0.00208 -0.00026 -0.00459 -0.00486 2.07628 R23 2.08007 -0.00212 -0.00027 -0.00469 -0.00496 2.07511 R24 2.08038 -0.00189 -0.00025 -0.00439 -0.00463 2.07574 R25 2.07938 -0.00229 -0.00029 -0.00505 -0.00534 2.07404 R26 2.08291 -0.00205 -0.00027 -0.00466 -0.00493 2.07798 R27 2.68872 -0.00161 -0.00011 -0.00260 -0.00270 2.68602 R28 2.68681 -0.00111 -0.00017 -0.00244 -0.00261 2.68420 R29 2.65069 -0.00223 -0.00028 -0.00445 -0.00473 2.64597 R30 2.86953 -0.00299 -0.00037 -0.00683 -0.00720 2.86234 R31 2.06412 -0.00127 -0.00017 -0.00281 -0.00298 2.06115 R32 2.64582 -0.00209 -0.00031 -0.00460 -0.00491 2.64091 R33 2.64218 -0.00280 -0.00030 -0.00477 -0.00507 2.63711 R34 2.86910 -0.00223 -0.00032 -0.00564 -0.00596 2.86314 R35 2.05996 -0.00061 -0.00012 -0.00173 -0.00185 2.05811 R36 2.64566 -0.00203 -0.00025 -0.00385 -0.00411 2.64155 R37 2.86794 -0.00188 -0.00032 -0.00505 -0.00537 2.86257 R38 2.07823 -0.00167 -0.00022 -0.00372 -0.00394 2.07429 R39 2.08053 -0.00249 -0.00031 -0.00548 -0.00579 2.07474 R40 2.07317 -0.00116 -0.00021 -0.00305 -0.00325 2.06991 R41 2.08225 -0.00200 -0.00025 -0.00442 -0.00467 2.07758 R42 2.07909 -0.00195 -0.00026 -0.00454 -0.00481 2.07428 R43 2.08220 -0.00122 -0.00021 -0.00335 -0.00355 2.07864 R44 2.07308 -0.00080 -0.00020 -0.00276 -0.00297 2.07011 R45 2.07782 -0.00184 -0.00025 -0.00418 -0.00442 2.07340 R46 2.08427 -0.00211 -0.00027 -0.00473 -0.00499 2.07927 R47 2.68817 -0.00185 -0.00019 -0.00315 -0.00334 2.68482 R48 2.69642 -0.00199 -0.00016 -0.00290 -0.00307 2.69335 R49 2.65493 -0.00296 -0.00031 -0.00519 -0.00550 2.64943 R50 2.87306 -0.00323 -0.00042 -0.00758 -0.00800 2.86506 R51 2.06289 -0.00115 -0.00015 -0.00258 -0.00273 2.06016 R52 2.64467 -0.00332 -0.00035 -0.00582 -0.00617 2.63850 R53 2.64783 -0.00322 -0.00034 -0.00568 -0.00601 2.64181 R54 2.87095 -0.00277 -0.00034 -0.00640 -0.00674 2.86421 R55 2.06305 -0.00109 -0.00015 -0.00244 -0.00258 2.06047 R56 2.64919 -0.00302 -0.00030 -0.00513 -0.00543 2.64376 R57 2.87517 -0.00292 -0.00039 -0.00705 -0.00743 2.86773 R58 2.08033 -0.00202 -0.00027 -0.00458 -0.00485 2.07548 R59 2.08039 -0.00189 -0.00024 -0.00418 -0.00442 2.07597 R60 2.08058 -0.00228 -0.00029 -0.00504 -0.00533 2.07526 R61 2.08488 -0.00176 -0.00022 -0.00392 -0.00414 2.08074 R62 2.08016 -0.00217 -0.00027 -0.00478 -0.00505 2.07511 R63 2.08101 -0.00204 -0.00026 -0.00451 -0.00476 2.07625 R64 2.08031 -0.00188 -0.00025 -0.00438 -0.00463 2.07568 R65 2.07938 -0.00229 -0.00029 -0.00506 -0.00535 2.07404 R66 2.08288 -0.00205 -0.00027 -0.00466 -0.00493 2.07795 R67 2.68873 -0.00160 -0.00011 -0.00260 -0.00270 2.68603 R68 2.68681 -0.00111 -0.00017 -0.00244 -0.00260 2.68421 R69 2.65071 -0.00223 -0.00028 -0.00445 -0.00473 2.64598 R70 2.86958 -0.00300 -0.00037 -0.00684 -0.00721 2.86237 R71 2.06413 -0.00127 -0.00017 -0.00281 -0.00297 2.06115 R72 2.64583 -0.00209 -0.00031 -0.00461 -0.00492 2.64092 R73 2.64219 -0.00280 -0.00030 -0.00476 -0.00507 2.63712 R74 2.86910 -0.00223 -0.00032 -0.00564 -0.00595 2.86315 R75 2.05996 -0.00061 -0.00012 -0.00173 -0.00185 2.05812 R76 2.64564 -0.00203 -0.00025 -0.00385 -0.00411 2.64153 R77 2.86796 -0.00188 -0.00032 -0.00506 -0.00538 2.86258 R78 2.07823 -0.00167 -0.00022 -0.00372 -0.00394 2.07428 R79 2.08053 -0.00249 -0.00031 -0.00548 -0.00579 2.07474 R80 2.07318 -0.00116 -0.00021 -0.00306 -0.00326 2.06992 R81 2.08219 -0.00122 -0.00021 -0.00334 -0.00355 2.07864 R82 2.07909 -0.00195 -0.00026 -0.00454 -0.00481 2.07429 R83 2.08225 -0.00200 -0.00025 -0.00442 -0.00467 2.07758 R84 2.07312 -0.00081 -0.00020 -0.00277 -0.00298 2.07014 R85 2.07782 -0.00183 -0.00025 -0.00417 -0.00442 2.07340 R86 2.08427 -0.00212 -0.00027 -0.00474 -0.00500 2.07927 A1 1.87933 0.01140 -0.00036 0.01179 0.01143 1.89075 A2 2.01663 0.00812 -0.00111 -0.00006 -0.00117 2.01546 A3 2.25812 -0.02030 0.00026 -0.00696 -0.00672 2.25140 A4 1.87929 0.01144 -0.00036 0.01186 0.01150 1.89079 A5 2.01628 0.00807 -0.00111 -0.00013 -0.00124 2.01504 A6 2.25711 -0.02030 0.00026 -0.00699 -0.00676 2.25035 A7 2.16676 0.00102 0.00000 0.00069 0.00069 2.16745 A8 2.03682 -0.00017 0.00012 0.00169 0.00181 2.03863 A9 2.07893 -0.00084 -0.00012 -0.00214 -0.00227 2.07666 A10 2.08177 -0.00055 -0.00006 -0.00122 -0.00128 2.08049 A11 2.15394 0.00191 0.00025 0.00482 0.00507 2.15901 A12 2.04713 -0.00136 -0.00019 -0.00362 -0.00381 2.04332 A13 2.07587 -0.00141 -0.00021 -0.00397 -0.00418 2.07169 A14 2.12478 0.00265 0.00039 0.00748 0.00788 2.13266 A15 2.08236 -0.00124 -0.00019 -0.00349 -0.00368 2.07869 A16 2.07437 -0.00343 -0.00054 -0.01027 -0.01080 2.06357 A17 2.10145 0.00178 0.00027 0.00526 0.00553 2.10698 A18 2.10723 0.00166 0.00027 0.00499 0.00525 2.11248 A19 2.08797 -0.00139 -0.00022 -0.00406 -0.00428 2.08369 A20 2.11620 0.00299 0.00047 0.00873 0.00921 2.12540 A21 2.07901 -0.00161 -0.00025 -0.00468 -0.00493 2.07408 A22 2.09022 -0.00083 -0.00014 -0.00256 -0.00270 2.08752 A23 2.12886 0.00258 0.00046 0.00832 0.00877 2.13763 A24 2.06391 -0.00174 -0.00032 -0.00565 -0.00597 2.05794 A25 1.93895 0.00112 0.00025 0.00471 0.00495 1.94390 A26 1.93923 0.00109 0.00020 0.00417 0.00436 1.94360 A27 1.92179 -0.00007 -0.00003 -0.00042 -0.00045 1.92135 A28 1.86899 -0.00108 -0.00022 -0.00421 -0.00444 1.86455 A29 1.90220 -0.00045 -0.00008 -0.00141 -0.00149 1.90071 A30 1.89112 -0.00069 -0.00014 -0.00319 -0.00334 1.88778 A31 1.92477 0.00118 0.00023 0.00454 0.00476 1.92953 A32 1.93542 0.00049 0.00010 0.00199 0.00208 1.93750 A33 1.93675 0.00042 0.00009 0.00190 0.00199 1.93874 A34 1.88259 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D119 -2.83338 -0.00003 -0.00004 0.00194 0.00190 -2.83148 D120 2.38784 0.00005 -0.00003 0.00234 0.00230 2.39014 D121 -1.81633 0.00015 -0.00001 0.00296 0.00296 -1.81338 D122 0.27902 -0.00007 -0.00008 0.00130 0.00123 0.28025 D123 0.00103 -0.00000 0.00001 0.00007 0.00009 0.00112 D124 -3.12301 0.00002 0.00000 0.00114 0.00114 -3.12188 D125 -3.12060 -0.00008 0.00000 -0.00162 -0.00162 -3.12222 D126 0.03854 -0.00005 -0.00001 -0.00056 -0.00057 0.03797 D127 3.13330 0.00012 0.00002 0.00272 0.00273 3.13604 D128 -0.01220 0.00003 -0.00000 0.00129 0.00128 -0.01092 D129 -0.02578 0.00010 0.00003 0.00166 0.00169 -0.02409 D130 3.11191 0.00000 0.00001 0.00022 0.00024 3.11214 D131 1.70709 -0.00001 0.00001 -0.00081 -0.00080 1.70629 D132 -0.38200 0.00001 0.00002 -0.00067 -0.00066 -0.38266 D133 -2.49156 -0.00016 -0.00003 -0.00194 -0.00198 -2.49354 D134 -1.41668 0.00007 0.00001 0.00043 0.00043 -1.41624 D135 2.77742 0.00009 0.00001 0.00056 0.00058 2.77799 D136 0.66785 -0.00009 -0.00004 -0.00071 -0.00074 0.66711 D137 0.01133 0.00008 0.00001 0.00052 0.00053 0.01186 D138 3.13183 0.00034 0.00010 0.00672 0.00679 3.13862 D139 -3.13415 -0.00002 -0.00001 -0.00091 -0.00091 -3.13506 D140 -0.01365 0.00025 0.00007 0.00530 0.00535 -0.00830 D141 1.18458 0.00035 0.00010 0.00851 0.00862 1.19320 D142 -2.99227 0.00017 0.00005 0.00708 0.00713 -2.98513 D143 -0.88699 0.00008 0.00001 0.00621 0.00622 -0.88077 D144 -1.93543 0.00012 0.00002 0.00230 0.00232 -1.93311 D145 0.17091 -0.00005 -0.00003 0.00087 0.00084 0.17174 D146 2.27619 -0.00015 -0.00007 0.00000 -0.00008 2.27611 D147 3.08634 0.00158 0.00221 0.01019 0.01248 3.09882 D148 -0.04859 0.00071 0.00172 -0.00163 0.00014 -0.04846 D149 0.00697 -0.00104 -0.00070 -0.01704 -0.01775 -0.01078 D150 -3.12796 -0.00191 -0.00120 -0.02886 -0.03010 3.12513 D151 -3.10234 -0.00151 -0.00220 -0.00692 -0.00905 -3.11139 D152 0.00422 -0.00068 -0.00107 0.00393 0.00297 0.00718 D153 -0.01970 0.00113 0.00058 0.01923 0.01979 0.00008 D154 3.08685 0.00197 0.00171 0.03008 0.03180 3.11865 D155 3.13974 -0.00010 -0.00003 -0.00047 -0.00049 3.13926 D156 0.00567 0.00055 0.00048 0.00604 0.00653 0.01220 D157 -0.00815 0.00073 0.00044 0.01075 0.01117 0.00302 D158 3.14096 0.00139 0.00095 0.01726 0.01819 -3.12404 D159 1.34758 0.00065 0.00025 0.00959 0.00985 1.35743 D160 -2.83042 0.00042 0.00013 0.00726 0.00741 -2.82301 D161 -0.73027 0.00036 0.00014 0.00736 0.00751 -0.72275 D162 -1.78743 -0.00021 -0.00024 -0.00209 -0.00234 -1.78978 D163 0.31775 -0.00044 -0.00035 -0.00442 -0.00478 0.31296 D164 2.41790 -0.00050 -0.00034 -0.00432 -0.00468 2.41322 D165 -0.00553 -0.00011 -0.00011 0.00312 0.00298 -0.00254 D166 3.12194 -0.00050 -0.00047 -0.00389 -0.00436 3.11758 D167 -3.13955 0.00056 0.00040 0.00967 0.01005 -3.12949 D168 -0.01208 0.00016 0.00004 0.00266 0.00271 -0.00937 D169 3.12804 -0.00037 -0.00041 -0.00630 -0.00666 3.12138 D170 -0.00759 0.00014 -0.00003 -0.00111 -0.00112 -0.00871 D171 0.00076 0.00001 -0.00004 0.00078 0.00074 0.00150 D172 -3.13487 0.00053 0.00034 0.00597 0.00628 -3.12859 D173 -1.18078 0.00034 0.00022 0.00372 0.00395 -1.17682 D174 3.01209 0.00013 0.00015 0.00180 0.00196 3.01404 D175 0.90554 0.00004 0.00013 0.00135 0.00150 0.90704 D176 1.94640 -0.00010 -0.00016 -0.00356 -0.00374 1.94266 D177 -0.14392 -0.00031 -0.00023 -0.00548 -0.00573 -0.14965 D178 -2.25047 -0.00040 -0.00025 -0.00593 -0.00619 -2.25666 D179 0.02020 -0.00066 -0.00021 -0.01011 -0.01031 0.00988 D180 -3.08725 -0.00158 -0.00133 -0.02096 -0.02221 -3.10946 D181 -3.11547 -0.00014 0.00017 -0.00496 -0.00481 -3.12027 D182 0.06027 -0.00107 -0.00095 -0.01581 -0.01670 0.04357 D183 0.92774 0.00007 -0.00027 0.00605 0.00579 0.93353 D184 3.02316 0.00007 -0.00020 0.00754 0.00733 3.03049 D185 -1.15142 -0.00020 -0.00029 0.00536 0.00505 -1.14637 D186 -2.24856 0.00092 0.00086 0.01685 0.01772 -2.23084 D187 -0.15315 0.00092 0.00092 0.01834 0.01927 -0.13388 D188 1.95546 0.00065 0.00083 0.01615 0.01698 1.97244 Item Value Threshold Converged? Maximum Force 0.044208 0.000450 NO RMS Force 0.003120 0.000300 NO Maximum Displacement 0.193787 0.001800 NO RMS Displacement 0.047815 0.001200 NO Predicted change in Energy=-2.630655D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 10:43:06 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.61D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.673196 -0.863927 -0.516695 2 15 0 -1.673974 -0.863845 0.518015 3 6 0 3.347405 -1.539729 -0.194044 4 6 0 3.681946 -2.341871 0.931298 5 6 0 5.004124 -2.775849 1.092528 6 1 0 5.253948 -3.380926 1.964454 7 6 0 6.013368 -2.441014 0.185919 8 6 0 5.678129 -1.644733 -0.911697 9 1 0 6.451984 -1.367768 -1.627938 10 6 0 4.369524 -1.194134 -1.123446 11 6 0 2.690286 -2.735503 2.008434 12 1 0 2.038553 -1.894049 2.279406 13 6 0 7.427715 -2.950684 0.378706 14 1 0 7.525767 -3.975753 -0.011246 15 6 0 4.104472 -0.329234 -2.341867 16 1 0 3.872805 0.704411 -2.051231 17 6 0 1.762564 0.966541 -0.426909 18 6 0 2.535005 1.663106 0.541830 19 6 0 2.578149 3.061860 0.495521 20 1 0 3.170829 3.590596 1.243065 21 6 0 1.875006 3.795836 -0.463597 22 6 0 1.111128 3.101220 -1.402435 23 1 0 0.541195 3.656541 -2.146041 24 6 0 1.046155 1.704889 -1.406292 25 6 0 3.318695 0.973372 1.639264 26 1 0 4.255458 0.549298 1.255197 27 6 0 1.926917 5.310033 -0.455314 28 1 0 2.966536 5.667124 -0.435915 29 6 0 0.229032 1.021923 -2.483560 30 1 0 -0.485776 0.313497 -2.050889 31 6 0 -3.348083 -1.538762 0.192779 32 6 0 -3.681110 -2.341249 -0.931335 33 6 0 -5.003806 -2.777218 -1.092758 34 1 0 -5.253003 -3.384101 -1.963450 35 6 0 -6.013288 -2.442218 -0.188221 36 6 0 -5.679251 -1.643678 0.909561 37 1 0 -6.453400 -1.365917 1.625389 38 6 0 -4.372032 -1.192708 1.121833 39 6 0 -2.689862 -2.734326 -2.009090 40 1 0 -2.035816 -1.893703 -2.277100 41 6 0 -7.429408 -2.949190 -0.374909 42 1 0 -7.606675 -3.839216 0.248637 43 6 0 -4.107600 -0.327130 2.339936 44 1 0 -3.874797 0.706099 2.048859 45 6 0 -1.761966 0.966668 0.427222 46 6 0 -2.532969 1.663490 -0.542485 47 6 0 -2.575717 3.062264 -0.496194 48 1 0 -3.167338 3.591212 -1.244429 49 6 0 -1.873447 3.796008 0.463743 50 6 0 -1.110650 3.101149 1.403285 51 1 0 -0.541269 3.656288 2.147451 52 6 0 -1.046166 1.704805 1.407212 53 6 0 -3.315307 0.974079 -1.641112 54 1 0 -4.252930 0.550551 -1.258555 55 6 0 -1.925063 5.310218 0.455596 56 1 0 -1.417471 5.710703 -0.434287 57 6 0 -0.230224 1.021560 2.485208 58 1 0 0.484723 0.312885 2.053129 59 14 0 -0.000453 -2.195264 -0.000284 60 1 0 -1.431420 5.727517 1.342752 61 1 0 -2.964602 5.667503 0.435449 62 1 0 -4.986664 -0.318275 2.997009 63 1 0 -3.243732 -0.704305 2.906147 64 1 0 -7.613942 -3.228611 -1.420707 65 1 0 -8.163319 -2.186046 -0.081418 66 1 0 -2.036620 -3.551371 -1.673616 67 1 0 -3.223772 -3.070257 -2.908027 68 1 0 -0.332232 1.764553 -3.064351 69 1 0 0.886077 0.455721 -3.160592 70 1 0 1.432657 5.727544 -1.342026 71 1 0 1.420082 5.710481 0.435021 72 1 0 3.557779 1.690633 2.435361 73 1 0 2.747755 0.145721 2.073792 74 1 0 0.330795 1.763997 3.066484 75 1 0 -0.888027 0.455561 3.161673 76 1 0 -3.552721 1.691447 -2.437614 77 1 0 -2.744141 0.146075 -2.074678 78 1 0 2.034679 -3.549632 1.670515 79 1 0 3.223719 -3.075743 2.906017 80 1 0 4.982761 -0.321475 -2.999989 81 1 0 3.239601 -0.706118 -2.906770 82 1 0 7.696594 -2.973166 1.443778 83 1 0 8.151359 -2.317996 -0.152210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1219906 0.0640230 0.0490517 Leave Link 202 at Mon Jul 4 10:43:06 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5212.7798085161 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1916493160 Hartrees. Nuclear repulsion after empirical dispersion term = 5212.5881592002 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 10:43:06 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.45D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.60D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.1297544740 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1067 1067 1081 1096 1104 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 10:50:45 2016, MaxMem= 2147483648 cpu: 3628.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 10:50:46 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000139 0.000033 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57744776295 Leave Link 401 at Mon Jul 4 10:51:05 2016, MaxMem= 2147483648 cpu: 147.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92655943295 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92655943295 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-03 BMatP= 2.92D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.442 Goal= None Shift= 0.000 GapD= 0.442 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.12D-04 MaxDP=6.40D-03 OVMax= 9.44D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 E= -2369.93116783964 Delta-E= -0.004608406683 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93116783964 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 2.92D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.220D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.219D-01 0.978D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.04D-03 DE=-4.61D-03 OVMax= 7.94D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 9.98D-01 E= -2369.93098736480 Delta-E= 0.000180474841 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93116783964 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 5.26D-05 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: 0.371D-03 0.663D+00 0.336D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: 0.119D-03 0.723D+00 0.277D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.64D-03 DE= 1.80D-04 OVMax= 6.14D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.97D-06 CP: 1.00D+00 1.00D+00 4.15D-01 E= -2369.93122166069 Delta-E= -0.000234295893 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93122166069 IErMin= 4 ErrMin= 6.41D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 5.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-03 0.397D+00 0.151D+00 0.452D+00 Coeff: -0.930D-03 0.397D+00 0.151D+00 0.452D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=2.56D-04 DE=-2.34D-04 OVMax= 7.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.93086974307 Delta-E= 0.000351917623 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93086974307 IErMin= 1 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-06 BMatP= 9.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=2.56D-04 DE= 3.52D-04 OVMax= 1.46D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.35D-05 CP: 1.00D+00 E= -2369.93086886380 Delta-E= 0.000000879271 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93086974307 IErMin= 1 ErrMin= 4.95D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 9.05D-06 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.539D+00 0.461D+00 Coeff-En: 0.526D+00 0.474D+00 Coeff: 0.532D+00 0.468D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=5.78D-04 DE= 8.79D-07 OVMax= 1.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 9.80D-01 E= -2369.93086824118 Delta-E= 0.000000622613 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2369.93086974307 IErMin= 1 ErrMin= 4.95D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 9.05D-06 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.307D-01 0.494D+00 0.475D+00 Coeff-En: 0.000D+00 0.508D+00 0.492D+00 Coeff: 0.142D-01 0.501D+00 0.484D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=3.80D-04 DE= 6.23D-07 OVMax= 1.11D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.01D+00 4.98D-01 E= -2369.93088107275 Delta-E= -0.000012831568 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93088107275 IErMin= 4 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-07 BMatP= 9.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.326D+00 0.337D+00 0.349D+00 Coeff: -0.118D-01 0.326D+00 0.337D+00 0.349D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=6.90D-05 DE=-1.28D-05 OVMax= 3.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.64D-07 CP: 1.00D+00 1.01D+00 5.30D-01 5.94D-01 E= -2369.93088193022 Delta-E= -0.000000857466 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93088193022 IErMin= 5 ErrMin= 6.36D-06 ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 8.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-02 0.184D+00 0.190D+00 0.231D+00 0.403D+00 Coeff: -0.840D-02 0.184D+00 0.190D+00 0.231D+00 0.403D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.84D-05 DE=-8.57D-07 OVMax= 7.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.01D+00 5.28D-01 6.00D-01 7.46D-01 E= -2369.93088196197 Delta-E= -0.000000031750 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93088196197 IErMin= 6 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.767D-01 0.782D-01 0.109D+00 0.309D+00 0.431D+00 Coeff: -0.399D-02 0.767D-01 0.782D-01 0.109D+00 0.309D+00 0.431D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.74D-08 MaxDP=1.31D-05 DE=-3.17D-08 OVMax= 4.18D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.48D-08 CP: 1.00D+00 1.01D+00 5.25D-01 6.02D-01 7.70D-01 CP: 5.84D-01 E= -2369.93088196972 Delta-E= -0.000000007751 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93088196972 IErMin= 7 ErrMin= 8.31D-07 ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.300D-01 0.304D-01 0.464D-01 0.163D+00 0.305D+00 Coeff-Com: 0.427D+00 Coeff: -0.173D-02 0.300D-01 0.304D-01 0.464D-01 0.163D+00 0.305D+00 Coeff: 0.427D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=6.14D-06 DE=-7.75D-09 OVMax= 2.25D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 1.00D+00 1.01D+00 5.25D-01 6.02D-01 7.60D-01 CP: 6.86D-01 6.24D-01 E= -2369.93088197051 Delta-E= -0.000000000793 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93088197051 IErMin= 8 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.970D-02 0.975D-02 0.168D-01 0.747D-01 0.168D+00 Coeff-Com: 0.361D+00 0.361D+00 Coeff: -0.657D-03 0.970D-02 0.975D-02 0.168D-01 0.747D-01 0.168D+00 Coeff: 0.361D+00 0.361D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.73D-06 DE=-7.93D-10 OVMax= 1.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.79D-09 CP: 1.00D+00 1.01D+00 5.25D-01 6.01D-01 7.65D-01 CP: 6.72D-01 7.39D-01 4.77D-01 E= -2369.93088197101 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93088197101 IErMin= 9 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.327D-02 0.330D-02 0.603D-02 0.317D-01 0.781D-01 Coeff-Com: 0.199D+00 0.258D+00 0.421D+00 Coeff: -0.254D-03 0.327D-02 0.330D-02 0.603D-02 0.317D-01 0.781D-01 Coeff: 0.199D+00 0.258D+00 0.421D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=4.78D-07 DE=-5.03D-10 OVMax= 2.54D-06 SCF Done: E(RB97D) = -2369.93088197 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0032 KE= 2.362350015682D+03 PE=-1.598460387408D+04 EE= 6.039734817223D+03 Leave Link 502 at Mon Jul 4 10:55:47 2016, MaxMem= 2147483648 cpu: 2234.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 10:55:48 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 10:55:48 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 10:56:25 2016, MaxMem= 2147483648 cpu: 292.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-9.97759069D-04 8.57500701D-01 7.39805543D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001784828 0.000832214 -0.000636455 2 15 0.001835528 0.000895419 0.000344482 3 6 -0.002315647 -0.000053363 -0.000790878 4 6 0.001185783 -0.000405405 -0.001275703 5 6 0.000640086 0.001458228 0.001519069 6 1 0.000123998 -0.000014517 -0.000033048 7 6 -0.003576858 -0.001395223 -0.000352937 8 6 0.001949680 -0.000729284 -0.001231025 9 1 0.000029170 0.000093827 0.000067405 10 6 0.000670834 0.001283061 0.001032934 11 6 -0.001287993 0.000817584 0.000943474 12 1 0.000199868 -0.000667287 0.000177989 13 6 0.001805467 0.001010814 0.000184394 14 1 -0.000409757 0.000266247 -0.000377814 15 6 -0.000070280 -0.001758254 -0.001226259 16 1 0.000153645 0.000239842 0.000600088 17 6 0.001658880 0.002022457 -0.000351937 18 6 -0.000375492 -0.000585206 -0.001255021 19 6 0.000912453 -0.001526499 0.001685213 20 1 0.000009152 -0.000081935 -0.000066640 21 6 0.000236820 0.004040779 -0.001059307 22 6 -0.000142858 -0.001388075 -0.001899667 23 1 -0.000127185 0.000110072 0.000329318 24 6 0.001145352 -0.001810717 0.001552939 25 6 0.001425948 0.000410715 0.001301727 26 1 -0.000004633 -0.000375780 -0.000323261 27 6 0.000530270 -0.001842349 0.000980580 28 1 0.000565200 0.000258579 -0.000282407 29 6 -0.000304995 0.001257474 -0.001481760 30 1 0.000202452 0.000137509 0.000314323 31 6 0.002323922 0.000077557 0.000787803 32 6 -0.001249207 0.000122119 0.001348124 33 6 -0.000504246 0.000891916 -0.001960383 34 1 -0.000135948 0.000010172 0.000059792 35 6 0.003508988 -0.001392794 0.000789903 36 6 -0.002003975 -0.000118822 0.001322773 37 1 -0.000024252 0.000049770 -0.000078133 38 6 -0.000570416 0.000870900 -0.001359764 39 6 0.001315625 0.000398340 -0.001160105 40 1 -0.000236225 -0.000696010 0.000053565 41 6 -0.001865048 0.000870579 -0.000183235 42 1 0.000392171 0.000351854 0.000298146 43 6 -0.000029557 -0.001258873 0.001730992 44 1 -0.000159214 0.000051557 -0.000639229 45 6 -0.001514613 0.002118313 -0.000341399 46 6 0.000353350 -0.000162944 0.001376349 47 6 -0.001015409 -0.001935569 -0.001104026 48 1 -0.000013496 -0.000055332 0.000090149 49 6 0.000008488 0.004169796 -0.000312837 50 6 0.000079795 -0.000697190 0.002246658 51 1 0.000128643 -0.000008537 -0.000344730 52 6 -0.001254745 -0.002147626 -0.000890635 53 6 -0.001406125 0.000035575 -0.001385036 54 1 -0.000014735 -0.000248916 0.000424451 55 6 -0.000645613 -0.002027571 -0.000331033 56 1 0.000288167 0.000291430 -0.000106211 57 6 0.000378745 0.001658178 0.000999562 58 1 -0.000225331 0.000033366 -0.000338173 59 14 -0.000049294 -0.001980219 0.000333175 60 1 0.000269338 0.000009965 0.000353501 61 1 -0.000546567 0.000368624 0.000176961 62 1 -0.000606814 0.000414843 0.000030592 63 1 0.000223226 0.000527921 -0.000018929 64 1 0.000111639 -0.000142534 -0.000524113 65 1 -0.000088144 -0.000581011 0.000068639 66 1 -0.000093583 0.000330005 0.000454171 67 1 -0.000525098 0.000048003 -0.000396714 68 1 -0.000504563 -0.000403536 0.000220878 69 1 0.000866414 -0.000352999 0.000040738 70 1 -0.000272357 -0.000090603 -0.000339091 71 1 -0.000270249 0.000326823 0.000004081 72 1 -0.000243897 -0.000621916 0.000522840 73 1 -0.000182221 -0.000229017 0.000146111 74 1 0.000481360 -0.000477954 -0.000076814 75 1 -0.000891550 -0.000296479 0.000067470 76 1 0.000203591 -0.000773376 -0.000287221 77 1 0.000188742 -0.000261256 -0.000072845 78 1 0.000113130 0.000160257 -0.000536581 79 1 0.000532245 0.000150011 0.000363851 80 1 0.000626629 0.000340924 -0.000157621 81 1 -0.000192147 0.000519597 -0.000160425 82 1 -0.000089902 -0.000216405 0.000523459 83 1 0.000150273 -0.000521838 -0.000119265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004169796 RMS 0.000985758 Leave Link 716 at Mon Jul 4 10:56:25 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038402966 RMS 0.002374797 Search for a local minimum. Step number 6 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23748D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 6 DE= -2.01D-03 DEPred=-2.63D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.2613D-01 4.5885D-01 Trust test= 7.65D-01 RLast= 1.53D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00459 0.00470 0.00472 0.00489 Eigenvalues --- 0.00491 0.00491 0.00499 0.00503 0.00505 Eigenvalues --- 0.00505 0.00512 0.00556 0.00751 0.00768 Eigenvalues --- 0.00860 0.01229 0.01278 0.01280 0.01291 Eigenvalues --- 0.01311 0.01325 0.01340 0.01359 0.01369 Eigenvalues --- 0.01375 0.01389 0.01393 0.01407 0.01451 Eigenvalues --- 0.01498 0.01499 0.01519 0.01635 0.01654 Eigenvalues --- 0.01795 0.01802 0.01834 0.01936 0.01964 Eigenvalues --- 0.01969 0.01992 0.02033 0.02038 0.02040 Eigenvalues --- 0.02048 0.02049 0.02051 0.02053 0.02058 Eigenvalues --- 0.02059 0.02076 0.02080 0.02084 0.02088 Eigenvalues --- 0.03922 0.07040 0.07041 0.07046 0.07050 Eigenvalues --- 0.07062 0.07062 0.07079 0.07089 0.07101 Eigenvalues --- 0.07106 0.07116 0.07118 0.07134 0.07135 Eigenvalues --- 0.07137 0.07149 0.07153 0.07153 0.07157 Eigenvalues --- 0.07157 0.07158 0.07167 0.07191 0.07231 Eigenvalues --- 0.13865 0.15998 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16125 0.18914 Eigenvalues --- 0.19507 0.20299 0.22146 0.23038 0.23441 Eigenvalues --- 0.23442 0.23443 0.23479 0.23482 0.23482 Eigenvalues --- 0.23497 0.23804 0.23826 0.23894 0.23937 Eigenvalues --- 0.24047 0.24522 0.24867 0.24984 0.24984 Eigenvalues --- 0.24986 0.24987 0.24991 0.24992 0.24992 Eigenvalues --- 0.24993 0.24993 0.24994 0.24995 0.24995 Eigenvalues --- 0.24995 0.24996 0.24997 0.24999 0.25000 Eigenvalues --- 0.25996 0.29037 0.30060 0.30103 0.30153 Eigenvalues --- 0.30206 0.30293 0.30318 0.30350 0.30367 Eigenvalues --- 0.30391 0.30444 0.30706 0.31644 0.33211 Eigenvalues --- 0.33217 0.33229 0.33251 0.33303 0.33315 Eigenvalues --- 0.33350 0.33360 0.33368 0.33378 0.33410 Eigenvalues --- 0.33414 0.33421 0.33422 0.33429 0.33432 Eigenvalues --- 0.33455 0.33459 0.33460 0.33461 0.33464 Eigenvalues --- 0.33467 0.33467 0.33491 0.33499 0.33522 Eigenvalues --- 0.33523 0.33570 0.33596 0.33606 0.33606 Eigenvalues --- 0.33884 0.33892 0.33892 0.34030 0.34362 Eigenvalues --- 0.34463 0.34499 0.34532 0.34542 0.34553 Eigenvalues --- 0.34730 0.34734 0.36463 0.39470 0.39810 Eigenvalues --- 0.39813 0.40110 0.40149 0.40407 0.40435 Eigenvalues --- 0.41045 0.42780 0.42785 0.43111 0.43118 Eigenvalues --- 0.44184 0.44379 0.44401 0.44703 0.44833 Eigenvalues --- 0.45109 0.45170 0.45227 0.45260 0.45504 Eigenvalues --- 0.45527 0.50752 2.81729 RFO step: Lambda=-4.57582359D-03 EMin= 4.54504507D-03 Quartic linear search produced a step of 0.31444. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.40299373 RMS(Int)= 0.00883466 Iteration 2 RMS(Cart)= 0.11944028 RMS(Int)= 0.00061462 Iteration 3 RMS(Cart)= 0.00206524 RMS(Int)= 0.00011810 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00011810 ITry= 1 IFail=0 DXMaxC= 1.84D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46588 -0.00030 0.00175 -0.00486 -0.00311 3.46277 R2 3.46736 -0.00082 0.00152 -0.00612 -0.00460 3.46275 R3 4.15750 -0.00239 0.00251 -0.00165 0.00086 4.15836 R4 3.46595 -0.00031 0.00176 -0.00490 -0.00315 3.46280 R5 3.46741 -0.00080 0.00153 -0.00604 -0.00451 3.46290 R6 4.15825 -0.00238 0.00251 -0.00162 0.00089 4.15914 R7 2.68696 -0.00106 -0.00102 -0.00247 -0.00349 2.68347 R8 2.69109 -0.00186 -0.00100 -0.00487 -0.00587 2.68522 R9 2.64730 -0.00018 -0.00175 0.00128 -0.00046 2.64684 R10 2.86501 -0.00107 -0.00252 -0.00132 -0.00384 2.86117 R11 2.06040 0.00001 -0.00087 0.00080 -0.00007 2.06032 R12 2.64064 0.00010 -0.00191 0.00250 0.00060 2.64123 R13 2.63968 0.00003 -0.00192 0.00228 0.00036 2.64004 R14 2.86423 -0.00157 -0.00211 -0.00339 -0.00550 2.85873 R15 2.06020 0.00005 -0.00080 0.00087 0.00006 2.06027 R16 2.64584 -0.00037 -0.00169 0.00079 -0.00090 2.64493 R17 2.86769 -0.00104 -0.00234 -0.00117 -0.00351 2.86418 R18 2.07545 -0.00040 -0.00151 0.00002 -0.00149 2.07396 R19 2.07596 -0.00029 -0.00139 0.00042 -0.00097 2.07499 R20 2.07523 -0.00059 -0.00168 -0.00037 -0.00205 2.07318 R21 2.08080 -0.00036 -0.00130 0.00006 -0.00123 2.07957 R22 2.07628 -0.00045 -0.00153 -0.00002 -0.00154 2.07473 R23 2.07511 -0.00049 -0.00156 -0.00008 -0.00163 2.07348 R24 2.07574 0.00001 -0.00146 0.00188 0.00043 2.07617 R25 2.07404 -0.00056 -0.00168 -0.00017 -0.00184 2.07219 R26 2.07798 -0.00038 -0.00155 0.00017 -0.00138 2.07660 R27 2.68602 -0.00253 -0.00085 -0.00469 -0.00552 2.68050 R28 2.68420 -0.00053 -0.00082 -0.00152 -0.00232 2.68189 R29 2.64597 -0.00029 -0.00149 0.00030 -0.00119 2.64478 R30 2.86234 -0.00113 -0.00226 -0.00195 -0.00421 2.85813 R31 2.06115 0.00002 -0.00094 0.00091 -0.00003 2.06112 R32 2.64091 0.00061 -0.00154 0.00214 0.00058 2.64149 R33 2.63711 0.00023 -0.00160 0.00145 -0.00016 2.63695 R34 2.86314 -0.00139 -0.00187 -0.00374 -0.00561 2.85753 R35 2.05811 0.00021 -0.00058 0.00049 -0.00009 2.05802 R36 2.64155 0.00023 -0.00129 0.00075 -0.00054 2.64101 R37 2.86257 -0.00082 -0.00169 -0.00315 -0.00484 2.85773 R38 2.07429 0.00000 -0.00124 0.00093 -0.00031 2.07398 R39 2.07474 -0.00073 -0.00182 -0.00059 -0.00241 2.07233 R40 2.06991 0.00006 -0.00102 -0.00027 -0.00129 2.06862 R41 2.07758 -0.00040 -0.00147 0.00011 -0.00136 2.07622 R42 2.07428 -0.00042 -0.00151 -0.00015 -0.00166 2.07262 R43 2.07864 -0.00007 -0.00112 0.00027 -0.00085 2.07780 R44 2.07011 -0.00004 -0.00093 -0.00074 -0.00167 2.06844 R45 2.07340 -0.00046 -0.00139 -0.00063 -0.00202 2.07138 R46 2.07927 -0.00039 -0.00157 0.00055 -0.00102 2.07825 R47 2.68482 -0.00108 -0.00105 -0.00250 -0.00355 2.68128 R48 2.69335 -0.00186 -0.00096 -0.00493 -0.00589 2.68746 R49 2.64943 -0.00018 -0.00173 0.00126 -0.00047 2.64896 R50 2.86506 -0.00108 -0.00251 -0.00134 -0.00385 2.86121 R51 2.06016 0.00002 -0.00086 0.00083 -0.00002 2.06013 R52 2.63850 0.00008 -0.00194 0.00249 0.00055 2.63905 R53 2.64181 0.00007 -0.00189 0.00235 0.00046 2.64227 R54 2.86421 -0.00157 -0.00212 -0.00340 -0.00552 2.85869 R55 2.06047 0.00004 -0.00081 0.00084 0.00003 2.06049 R56 2.64376 -0.00037 -0.00171 0.00083 -0.00089 2.64288 R57 2.86773 -0.00103 -0.00234 -0.00114 -0.00348 2.86425 R58 2.07548 -0.00042 -0.00153 -0.00002 -0.00155 2.07393 R59 2.07597 -0.00030 -0.00139 0.00042 -0.00097 2.07500 R60 2.07526 -0.00059 -0.00167 -0.00037 -0.00204 2.07321 R61 2.08074 -0.00037 -0.00130 0.00001 -0.00129 2.07945 R62 2.07511 -0.00050 -0.00159 -0.00008 -0.00167 2.07344 R63 2.07625 -0.00045 -0.00150 -0.00004 -0.00154 2.07472 R64 2.07568 0.00002 -0.00146 0.00193 0.00047 2.07615 R65 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0.00003 -0.00050 0.00360 0.00309 3.13254 D30 0.00613 0.00001 -0.00099 0.00104 0.00005 0.00618 D31 0.01576 -0.00007 -0.00030 -0.01077 -0.01108 0.00468 D32 -3.10756 -0.00009 -0.00079 -0.01333 -0.01413 -3.12168 D33 -0.72701 0.00016 0.00099 0.00766 0.00864 -0.71838 D34 1.35238 0.00000 0.00117 0.00414 0.00529 1.35768 D35 -2.83714 -0.00002 0.00065 0.00378 0.00441 -2.83273 D36 2.38530 0.00026 0.00075 0.02273 0.02349 2.40879 D37 -1.81849 0.00010 0.00092 0.01921 0.02015 -1.79834 D38 0.27517 0.00008 0.00040 0.01885 0.01927 0.29444 D39 0.00177 0.00002 -0.00001 -0.00047 -0.00049 0.00128 D40 -3.12122 -0.00004 0.00028 -0.00227 -0.00199 -3.12321 D41 -3.12148 -0.00000 -0.00050 -0.00303 -0.00353 -3.12501 D42 0.03871 -0.00006 -0.00021 -0.00482 -0.00503 0.03369 D43 3.13594 -0.00003 0.00085 -0.00171 -0.00087 3.13507 D44 -0.01055 -0.00003 0.00039 -0.00137 -0.00098 -0.01153 D45 -0.02432 0.00003 0.00056 0.00009 0.00064 -0.02368 D46 3.11237 0.00003 0.00010 0.00043 0.00053 3.11291 D47 1.43579 0.00001 -0.00014 0.00248 0.00233 1.43812 D48 -0.64715 0.00011 0.00024 0.00382 0.00406 -0.64308 D49 -2.75839 0.00000 -0.00016 0.00238 0.00222 -2.75616 D50 -1.68668 -0.00003 0.00021 0.00068 0.00088 -1.68580 D51 2.51358 0.00007 0.00059 0.00202 0.00261 2.51618 D52 0.40233 -0.00004 0.00019 0.00058 0.00077 0.40310 D53 0.01118 0.00001 0.00022 0.00257 0.00279 0.01397 D54 3.13758 0.00002 0.00216 -0.00357 -0.00143 3.13615 D55 -3.13528 0.00001 -0.00023 0.00291 0.00269 -3.13259 D56 -0.00888 0.00002 0.00171 -0.00323 -0.00154 -0.01041 D57 1.19416 -0.00008 0.00274 -0.01374 -0.01100 1.18315 D58 -2.98417 -0.00003 0.00227 -0.01279 -0.01052 -2.99470 D59 -0.87970 0.00007 0.00198 -0.01073 -0.00875 -0.88846 D60 -1.93178 -0.00009 0.00079 -0.00746 -0.00667 -1.93845 D61 0.17307 -0.00004 0.00031 -0.00651 -0.00619 0.16688 D62 2.27754 0.00007 0.00002 -0.00445 -0.00442 2.27312 D63 3.09954 0.00142 0.00386 -0.01977 -0.01579 3.08375 D64 -0.04752 0.00117 0.00002 -0.01138 -0.01129 -0.05881 D65 -0.01038 -0.00015 -0.00558 0.02337 0.01780 0.00743 D66 3.12574 -0.00041 -0.00942 0.03176 0.02231 -3.13514 D67 -3.11205 -0.00124 -0.00278 0.02368 0.02104 -3.09101 D68 0.00653 -0.00065 0.00098 0.01149 0.01262 0.01914 D69 -0.00028 0.00016 0.00622 -0.01723 -0.01107 -0.01135 D70 3.11830 0.00075 0.00999 -0.02942 -0.01950 3.09880 D71 3.13918 -0.00013 -0.00013 -0.00629 -0.00640 3.13279 D72 0.01209 0.00019 0.00205 -0.01354 -0.01145 0.00065 D73 0.00274 0.00012 0.00349 -0.01412 -0.01063 -0.00789 D74 -3.12435 0.00045 0.00567 -0.02137 -0.01568 -3.14002 D75 1.35692 -0.00004 0.00307 -0.00514 -0.00206 1.35486 D76 -2.82348 0.00007 0.00230 -0.00486 -0.00255 -2.82603 D77 -0.72323 0.00027 0.00234 -0.00220 0.00015 -0.72308 D78 -1.79007 -0.00030 -0.00072 0.00311 0.00238 -1.78769 D79 0.31270 -0.00019 -0.00149 0.00339 0.00190 0.31460 D80 2.41295 0.00001 -0.00145 0.00605 0.00459 2.41754 D81 -0.00277 -0.00023 0.00095 -0.00286 -0.00192 -0.00468 D82 3.11738 -0.00035 -0.00134 0.00312 0.00177 3.11916 D83 -3.12976 0.00010 0.00315 -0.01015 -0.00699 -3.13675 D84 -0.00961 -0.00003 0.00085 -0.00417 -0.00330 -0.01291 D85 3.12155 -0.00002 -0.00208 0.01331 0.01123 3.13278 D86 -0.00844 0.00022 -0.00036 0.00939 0.00902 0.00057 D87 0.00164 0.00009 0.00023 0.00722 0.00745 0.00909 D88 -3.12836 0.00033 0.00195 0.00330 0.00524 -3.12312 D89 0.90676 -0.00005 0.00046 -0.00931 -0.00884 0.89791 D90 3.01379 0.00002 0.00061 -0.00849 -0.00788 3.00590 D91 -1.17710 0.00009 0.00123 -0.00802 -0.00679 -1.18389 D92 -2.25692 -0.00020 -0.00194 -0.00318 -0.00512 -2.26204 D93 -0.14988 -0.00013 -0.00180 -0.00237 -0.00417 -0.15405 D94 1.94242 -0.00006 -0.00117 -0.00190 -0.00307 1.93935 D95 0.00991 -0.00019 -0.00324 0.00072 -0.00250 0.00741 D96 -3.10944 -0.00078 -0.00697 0.01249 0.00555 -3.10389 D97 -3.12015 0.00005 -0.00153 -0.00319 -0.00471 -3.12486 D98 0.04369 -0.00054 -0.00526 0.00859 0.00334 0.04703 D99 0.93352 0.00007 0.00184 0.03175 0.03360 0.96712 D100 3.03049 0.00002 0.00232 0.03128 0.03361 3.06410 D101 -1.14640 0.00005 0.00161 0.03297 0.03458 -1.11181 D102 -2.23085 0.00064 0.00558 0.01962 0.02518 -2.20567 D103 -0.13388 0.00060 0.00606 0.01914 0.02519 -0.10868 D104 1.97242 0.00062 0.00535 0.02083 0.02617 1.99858 D105 -3.11670 0.00006 -0.00092 0.00234 0.00142 -3.11528 D106 -0.00559 0.00019 -0.00115 0.01852 0.01733 0.01174 D107 -0.00639 -0.00003 0.00158 0.00018 0.00176 -0.00463 D108 3.10472 0.00010 0.00135 0.01636 0.01767 3.12240 D109 3.10966 -0.00000 0.00117 -0.00332 -0.00216 3.10750 D110 -0.01640 -0.00003 -0.00083 0.00280 0.00195 -0.01445 D111 -0.00295 0.00004 -0.00114 -0.00151 -0.00265 -0.00560 D112 -3.12901 0.00001 -0.00314 0.00462 0.00146 -3.12755 D113 3.13083 0.00003 -0.00050 0.00376 0.00326 3.13409 D114 0.00743 -0.00001 -0.00103 0.00058 -0.00046 0.00697 D115 0.01768 -0.00008 -0.00033 -0.01121 -0.01155 0.00613 D116 -3.10572 -0.00012 -0.00087 -0.01439 -0.01527 -3.12099 D117 -0.72159 0.00016 0.00094 0.00768 0.00860 -0.71298 D118 1.35808 0.00001 0.00114 0.00420 0.00532 1.36341 D119 -2.83148 -0.00003 0.00060 0.00372 0.00430 -2.82718 D120 2.39014 0.00027 0.00072 0.02338 0.02413 2.41427 D121 -1.81338 0.00011 0.00093 0.01990 0.02085 -1.79253 D122 0.28025 0.00008 0.00039 0.01942 0.01982 0.30007 D123 0.00112 0.00004 0.00003 -0.00000 0.00003 0.00115 D124 -3.12188 -0.00001 0.00036 -0.00101 -0.00065 -3.12253 D125 -3.12222 0.00000 -0.00051 -0.00318 -0.00369 -3.12591 D126 0.03797 -0.00005 -0.00018 -0.00418 -0.00437 0.03360 D127 3.13604 -0.00003 0.00086 -0.00153 -0.00068 3.13536 D128 -0.01092 -0.00004 0.00040 -0.00141 -0.00101 -0.01192 D129 -0.02409 0.00002 0.00053 -0.00053 -0.00001 -0.02410 D130 3.11214 0.00001 0.00007 -0.00041 -0.00034 3.11180 D131 1.70629 0.00002 -0.00025 -0.00044 -0.00069 1.70560 D132 -0.38266 0.00005 -0.00021 -0.00014 -0.00035 -0.38301 D133 -2.49354 -0.00007 -0.00062 -0.00174 -0.00236 -2.49590 D134 -1.41624 -0.00000 0.00014 -0.00143 -0.00129 -1.41754 D135 2.77799 0.00002 0.00018 -0.00113 -0.00095 2.77704 D136 0.66711 -0.00010 -0.00023 -0.00273 -0.00296 0.66415 D137 0.01186 0.00000 0.00017 0.00218 0.00234 0.01420 D138 3.13862 0.00001 0.00213 -0.00382 -0.00171 3.13691 D139 -3.13506 -0.00000 -0.00029 0.00230 0.00202 -3.13304 D140 -0.00830 0.00000 0.00168 -0.00369 -0.00203 -0.01033 D141 1.19320 -0.00009 0.00271 -0.01443 -0.01172 1.18148 D142 -2.98513 -0.00004 0.00224 -0.01344 -0.01120 -2.99633 D143 -0.88077 0.00007 0.00195 -0.01133 -0.00938 -0.89015 D144 -1.93311 -0.00010 0.00073 -0.00831 -0.00757 -1.94068 D145 0.17174 -0.00005 0.00026 -0.00732 -0.00705 0.16469 D146 2.27611 0.00006 -0.00002 -0.00521 -0.00523 2.27087 D147 3.09882 0.00144 0.00393 -0.01924 -0.01520 3.08362 D148 -0.04846 0.00120 0.00004 -0.00980 -0.00969 -0.05815 D149 -0.01078 -0.00015 -0.00558 0.02341 0.01784 0.00706 D150 3.12513 -0.00039 -0.00946 0.03284 0.02335 -3.13471 D151 -3.11139 -0.00125 -0.00285 0.02325 0.02055 -3.09084 D152 0.00718 -0.00064 0.00093 0.01250 0.01357 0.02075 D153 0.00008 0.00016 0.00622 -0.01720 -0.01104 -0.01096 D154 3.11865 0.00077 0.01000 -0.02795 -0.01801 3.10064 D155 3.13926 -0.00013 -0.00015 -0.00614 -0.00627 3.13299 D156 0.01220 0.00019 0.00205 -0.01357 -0.01146 0.00074 D157 0.00302 0.00011 0.00351 -0.01496 -0.01145 -0.00843 D158 -3.12404 0.00043 0.00572 -0.02239 -0.01664 -3.14068 D159 1.35743 -0.00005 0.00310 -0.00532 -0.00221 1.35522 D160 -2.82301 0.00006 0.00233 -0.00508 -0.00275 -2.82576 D161 -0.72275 0.00027 0.00236 -0.00231 0.00006 -0.72269 D162 -1.78978 -0.00029 -0.00074 0.00397 0.00323 -1.78655 D163 0.31296 -0.00018 -0.00150 0.00421 0.00269 0.31566 D164 2.41322 0.00003 -0.00147 0.00698 0.00550 2.41872 D165 -0.00254 -0.00023 0.00094 -0.00292 -0.00199 -0.00453 D166 3.11758 -0.00036 -0.00137 0.00293 0.00155 3.11914 D167 -3.12949 0.00010 0.00316 -0.01039 -0.00721 -3.13671 D168 -0.00937 -0.00003 0.00085 -0.00453 -0.00367 -0.01304 D169 3.12138 -0.00003 -0.00210 0.01288 0.01079 3.13217 D170 -0.00871 0.00023 -0.00035 0.00953 0.00916 0.00045 D171 0.00150 0.00008 0.00023 0.00692 0.00716 0.00866 D172 -3.12859 0.00034 0.00197 0.00357 0.00553 -3.12307 D173 -1.17682 0.00009 0.00124 -0.00794 -0.00669 -1.18351 D174 3.01404 0.00003 0.00061 -0.00839 -0.00777 3.00627 D175 0.90704 -0.00005 0.00047 -0.00922 -0.00875 0.89830 D176 1.94266 -0.00006 -0.00117 -0.00195 -0.00312 1.93954 D177 -0.14965 -0.00013 -0.00180 -0.00240 -0.00420 -0.15386 D178 -2.25666 -0.00020 -0.00195 -0.00323 -0.00518 -2.26184 D179 0.00988 -0.00019 -0.00324 0.00060 -0.00263 0.00726 D180 -3.10946 -0.00081 -0.00698 0.01098 0.00403 -3.10543 D181 -3.12027 0.00006 -0.00151 -0.00274 -0.00426 -3.12453 D182 0.04357 -0.00056 -0.00525 0.00764 0.00240 0.04597 D183 0.93353 0.00007 0.00182 0.03203 0.03386 0.96739 D184 3.03049 0.00002 0.00231 0.03145 0.03376 3.06425 D185 -1.14637 0.00004 0.00159 0.03307 0.03467 -1.11170 D186 -2.23084 0.00066 0.00557 0.02132 0.02688 -2.20396 D187 -0.13388 0.00061 0.00606 0.02074 0.02678 -0.10710 D188 1.97244 0.00064 0.00534 0.02236 0.02769 2.00013 Item Value Threshold Converged? Maximum Force 0.038403 0.000450 NO RMS Force 0.002375 0.000300 NO Maximum Displacement 1.841019 0.001800 NO RMS Displacement 0.517017 0.001200 NO Predicted change in Energy=-2.878343D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 10:56:27 2016, MaxMem= 2147483648 cpu: 15.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.25D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.590467 -1.017402 -0.584960 2 15 0 -1.592776 -1.016723 0.577226 3 6 0 3.314538 -1.482752 -0.174129 4 6 0 3.695333 -2.202389 0.989319 5 6 0 5.052993 -2.467264 1.209335 6 1 0 5.337895 -3.012854 2.109259 7 6 0 6.051927 -2.042978 0.328641 8 6 0 5.661655 -1.328355 -0.806587 9 1 0 6.422256 -0.980816 -1.506117 10 6 0 4.318262 -1.046969 -1.080633 11 6 0 2.712766 -2.692988 2.031566 12 1 0 1.938054 -1.944536 2.241637 13 6 0 7.506270 -2.368661 0.588066 14 1 0 7.747023 -3.384176 0.239103 15 6 0 3.989519 -0.259025 -2.332948 16 1 0 3.614413 0.744248 -2.088420 17 6 0 1.468685 0.806737 -0.709121 18 6 0 2.095389 1.682719 0.213876 19 6 0 2.007169 3.063279 0.001674 20 1 0 2.484476 3.730743 0.720208 21 6 0 1.322485 3.609802 -1.087554 22 6 0 0.716372 2.732646 -1.987781 23 1 0 0.170224 3.135352 -2.839600 24 6 0 0.778025 1.345902 -1.825543 25 6 0 2.858799 1.196143 1.425474 26 1 0 3.856422 0.829235 1.152273 27 6 0 1.227423 5.108717 -1.263008 28 1 0 2.219199 5.577737 -1.203699 29 6 0 0.135423 0.466964 -2.875028 30 1 0 -0.570089 -0.238698 -2.425164 31 6 0 -3.319011 -1.477296 0.170029 32 6 0 -3.704390 -2.192733 -0.993083 33 6 0 -5.064056 -2.457562 -1.207862 34 1 0 -5.353159 -3.001545 -2.107297 35 6 0 -6.058588 -2.036174 -0.322641 36 6 0 -5.663376 -1.323779 0.813733 37 1 0 -6.420589 -0.978108 1.518035 38 6 0 -4.319820 -1.043545 1.082569 39 6 0 -2.727461 -2.680250 -2.042081 40 1 0 -1.950593 -1.933453 -2.249992 41 6 0 -7.515618 -2.358989 -0.570197 42 1 0 -7.823107 -3.242151 0.009757 43 6 0 -3.984707 -0.259622 2.335766 44 1 0 -3.608323 0.743463 2.092481 45 6 0 -1.466410 0.806849 0.706208 46 6 0 -2.102824 1.687228 -0.205931 47 6 0 -2.009733 3.066866 0.010169 48 1 0 -2.494788 3.737705 -0.699989 49 6 0 -1.310877 3.608336 1.092885 50 6 0 -0.695078 2.726952 1.982346 51 1 0 -0.137403 3.125731 2.828529 52 6 0 -0.760951 1.340906 1.815861 53 6 0 -2.882581 1.206413 -1.409407 54 1 0 -3.877612 0.841118 -1.124843 55 6 0 -1.211177 5.106452 1.272572 56 1 0 -0.598264 5.555106 0.477587 57 6 0 -0.105001 0.457293 2.853152 58 1 0 0.594563 -0.246563 2.391156 59 14 0 -0.003508 -2.421402 -0.010276 60 1 0 -0.751627 5.360207 2.235566 61 1 0 -2.202860 5.577251 1.227487 62 1 0 -4.873177 -0.153558 2.969644 63 1 0 -3.195826 -0.761547 2.913056 64 1 0 -7.698642 -2.575848 -1.630084 65 1 0 -8.163143 -1.525873 -0.266889 66 1 0 -2.205855 -3.589377 -1.714794 67 1 0 -3.256820 -2.910943 -2.974916 68 1 0 -0.409780 1.078443 -3.603272 69 1 0 0.896047 -0.125870 -3.403684 70 1 0 0.780450 5.366723 -2.230779 71 1 0 0.605243 5.555458 -0.474169 72 1 0 2.974724 2.011345 2.149770 73 1 0 2.340704 0.365086 1.914578 74 1 0 0.449764 1.065599 3.576833 75 1 0 -0.858767 -0.137659 3.389182 76 1 0 -3.005581 2.024245 -2.129560 77 1 0 -2.372874 0.375649 -1.907633 78 1 0 2.188715 -3.597685 1.696032 79 1 0 3.237765 -2.932077 2.964732 80 1 0 4.880546 -0.153170 -2.963266 81 1 0 3.201667 -0.757738 -2.914438 82 1 0 7.735225 -2.328038 1.661060 83 1 0 8.169012 -1.669896 0.062301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1277410 0.0653054 0.0529107 Leave Link 202 at Mon Jul 4 10:56:27 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5289.9578049792 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.2005269331 Hartrees. Nuclear repulsion after empirical dispersion term = 5289.7572780461 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 10:56:28 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 2.79D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.05D-06 EigRej= 9.94D-07 NDBF= 5165 NBFD= 5165 NRank= 5117 NBFDU= 5117 S*AI*S= 14.0141807014 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1076 1079 1082 1083 1089 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 10:58:50 2016, MaxMem= 2147483648 cpu: 1134.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 10:58:51 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 -0.000383 -0.007127 0.000445 Ang= -0.82 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.56916272738 Leave Link 401 at Mon Jul 4 10:59:05 2016, MaxMem= 2147483648 cpu: 113.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.62251708047 DIIS: error= 1.25D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.62251708047 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-01 BMatP= 2.07D-01 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.01D-03 MaxDP=5.92D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.00D-03 CP: 9.96D-01 E= -2368.77767271836 Delta-E= 0.844844362113 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.62251708047 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 2.03D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D+00 BMatP= 2.07D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.843D+00 0.157D+00 Coeff: 0.843D+00 0.157D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=2.00D-02 DE= 8.45D-01 OVMax= 1.82D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 6.06D-04 CP: 9.91D-01 1.76D-01 E= -2369.84006218798 Delta-E= -1.062389469622 Rises=F Damp=F DIIS: error= 5.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.84006218798 IErMin= 3 ErrMin= 5.04D-03 ErrMax= 5.04D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-02 BMatP= 2.07D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-01 0.176D+00 0.775D+00 Coeff: 0.490D-01 0.176D+00 0.775D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.47D-04 MaxDP=4.53D-02 DE=-1.06D+00 OVMax= 2.04D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.24D-04 CP: 9.92D-01 3.71D-01 6.08D-01 E= -2369.86485548011 Delta-E= -0.024793292135 Rises=F Damp=F DIIS: error= 4.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.86485548011 IErMin= 4 ErrMin= 4.79D-03 ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.70D-02 BMatP= 6.67D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-02 0.102D+00 0.545D+00 0.344D+00 Coeff: 0.923D-02 0.102D+00 0.545D+00 0.344D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=3.25D-02 DE=-2.48D-02 OVMax= 1.38D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 8.29D-05 CP: 9.91D-01 3.23D-01 7.71D-01 2.44D-01 E= -2369.91611831223 Delta-E= -0.051262832118 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91611831223 IErMin= 5 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-03 BMatP= 3.70D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-03 0.214D-01 0.176D+00 0.231D+00 0.571D+00 Coeff: 0.405D-03 0.214D-01 0.176D+00 0.231D+00 0.571D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=6.71D-03 DE=-5.13D-02 OVMax= 2.46D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.33D-05 CP: 9.91D-01 3.22D-01 7.64D-01 3.33D-01 5.51D-01 E= -2369.91884352655 Delta-E= -0.002725214321 Rises=F Damp=F DIIS: error= 8.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.91884352655 IErMin= 6 ErrMin= 8.06D-04 ErrMax= 8.06D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.77D-04 BMatP= 2.92D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.645D-02 0.783D-01 0.139D+00 0.414D+00 0.362D+00 Coeff: -0.191D-03 0.645D-02 0.783D-01 0.139D+00 0.414D+00 0.362D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.68D-03 DE=-2.73D-03 OVMax= 8.92D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.58D-05 CP: 9.91D-01 3.23D-01 7.61D-01 3.48D-01 6.30D-01 CP: 4.43D-01 E= -2369.91966886943 Delta-E= -0.000825342876 Rises=F Damp=F DIIS: error= 3.92D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91966886943 IErMin= 7 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.57D-05 BMatP= 7.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.114D-02 0.259D-01 0.611D-01 0.196D+00 0.258D+00 Coeff-Com: 0.458D+00 Coeff: -0.131D-03 0.114D-02 0.259D-01 0.611D-01 0.196D+00 0.258D+00 Coeff: 0.458D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.38D-04 DE=-8.25D-04 OVMax= 3.29D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 6.41D-06 CP: 9.91D-01 3.23D-01 7.59D-01 3.55D-01 6.35D-01 CP: 5.03D-01 5.07D-01 E= -2369.91973339227 Delta-E= -0.000064522841 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.91973339227 IErMin= 8 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-05 BMatP= 8.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-04-0.492D-04 0.766D-02 0.258D-01 0.876D-01 0.146D+00 Coeff-Com: 0.371D+00 0.362D+00 Coeff: -0.547D-04-0.492D-04 0.766D-02 0.258D-01 0.876D-01 0.146D+00 Coeff: 0.371D+00 0.362D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=3.15D-04 DE=-6.45D-05 OVMax= 1.39D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2369.92011661705 Delta-E= -0.000383224786 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92011661705 IErMin= 1 ErrMin= 6.84D-05 ErrMax= 6.84D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.62D-06 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=3.15D-04 DE=-3.83D-04 OVMax= 1.70D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -2369.92010861915 Delta-E= 0.000007997907 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92011661705 IErMin= 1 ErrMin= 6.84D-05 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-05 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D+00 0.389D+00 Coeff: 0.611D+00 0.389D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=5.67D-04 DE= 8.00D-06 OVMax= 1.60D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 9.73D-01 E= -2369.92012025218 Delta-E= -0.000011633032 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92012025218 IErMin= 1 ErrMin= 6.84D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.92D-06 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-01 0.377D+00 0.561D+00 Coeff: 0.614D-01 0.377D+00 0.561D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=2.34D-04 DE=-1.16D-05 OVMax= 8.20D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.00D+00 6.30D-01 E= -2369.92012657742 Delta-E= -0.000006325242 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92012657742 IErMin= 4 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-06 BMatP= 6.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.259D+00 0.434D+00 0.312D+00 Coeff: -0.586D-02 0.259D+00 0.434D+00 0.312D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=5.87D-05 DE=-6.33D-06 OVMax= 3.27D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 1.01D+00 6.67D-01 4.32D-01 E= -2369.92012828360 Delta-E= -0.000001706175 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92012828360 IErMin= 5 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.25D-08 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-02 0.142D+00 0.241D+00 0.206D+00 0.418D+00 Coeff: -0.798D-02 0.142D+00 0.241D+00 0.206D+00 0.418D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=2.76D-05 DE=-1.71D-06 OVMax= 8.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.01D+00 6.57D-01 4.51D-01 7.11D-01 E= -2369.92012833885 Delta-E= -0.000000055256 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92012833885 IErMin= 6 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.32D-09 BMatP= 5.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-02 0.639D-01 0.108D+00 0.984D-01 0.273D+00 0.461D+00 Coeff: -0.423D-02 0.639D-01 0.108D+00 0.984D-01 0.273D+00 0.461D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.51D-05 DE=-5.53D-08 OVMax= 5.17D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.59D-08 CP: 1.00D+00 1.01D+00 6.61D-01 4.50D-01 7.29D-01 CP: 6.93D-01 E= -2369.92012834298 Delta-E= -0.000000004125 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92012834298 IErMin= 7 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-09 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.230D-01 0.386D-01 0.373D-01 0.131D+00 0.360D+00 Coeff-Com: 0.412D+00 Coeff: -0.169D-02 0.230D-01 0.386D-01 0.373D-01 0.131D+00 0.360D+00 Coeff: 0.412D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=6.60D-06 DE=-4.12D-09 OVMax= 2.40D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.01D+00 6.58D-01 4.48D-01 7.24D-01 CP: 7.84D-01 4.91D-01 E= -2369.92012834505 Delta-E= -0.000000002077 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92012834505 IErMin= 8 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-03 0.874D-02 0.146D-01 0.148D-01 0.607D-01 0.200D+00 Coeff-Com: 0.299D+00 0.403D+00 Coeff: -0.723D-03 0.874D-02 0.146D-01 0.148D-01 0.607D-01 0.200D+00 Coeff: 0.299D+00 0.403D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=2.86D-06 DE=-2.08D-09 OVMax= 9.92D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.01D+00 6.58D-01 4.49D-01 7.28D-01 CP: 7.70D-01 5.40D-01 6.08D-01 E= -2369.92012834525 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92012834525 IErMin= 9 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.50D-11 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03 0.334D-02 0.558D-02 0.595D-02 0.277D-01 0.101D+00 Coeff-Com: 0.177D+00 0.334D+00 0.345D+00 Coeff: -0.318D-03 0.334D-02 0.558D-02 0.595D-02 0.277D-01 0.101D+00 Coeff: 0.177D+00 0.334D+00 0.345D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=1.41D-06 DE=-1.96D-10 OVMax= 4.31D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 3.90D-09 CP: 1.00D+00 1.01D+00 6.59D-01 4.50D-01 7.28D-01 CP: 7.71D-01 5.55D-01 6.95D-01 4.70D-01 E= -2369.92012834529 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.92012834529 IErMin=10 ErrMin= 4.07D-08 ErrMax= 4.07D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.00D-12 BMatP= 5.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-04 0.816D-03 0.140D-02 0.165D-02 0.926D-02 0.374D-01 Coeff-Com: 0.757D-01 0.167D+00 0.239D+00 0.468D+00 Coeff: -0.991D-04 0.816D-03 0.140D-02 0.165D-02 0.926D-02 0.374D-01 Coeff: 0.757D-01 0.167D+00 0.239D+00 0.468D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.33D-09 MaxDP=2.46D-07 DE=-3.82D-11 OVMax= 9.39D-07 SCF Done: E(RB97D) = -2369.92012835 A.U. after 18 cycles NFock= 18 Conv=0.23D-08 -V/T= 2.0031 KE= 2.362577297660D+03 PE=-1.613911212339D+04 EE= 6.116857419340D+03 Leave Link 502 at Mon Jul 4 11:04:25 2016, MaxMem= 2147483648 cpu: 2529.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 11:04:26 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 11:04:26 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 11:05:04 2016, MaxMem= 2147483648 cpu: 305.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-3.51271526D-03 1.01584774D+00 1.10814141D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000950827 -0.001925942 -0.000776719 2 15 0.000870399 -0.001510977 0.001310699 3 6 0.000321621 0.002816602 0.000159239 4 6 0.000636222 -0.000722969 -0.000461283 5 6 0.000429932 0.000365781 0.000225728 6 1 0.000019922 -0.000122228 -0.000197917 7 6 -0.000925171 -0.000207120 -0.000192270 8 6 0.000378887 -0.000060650 0.000319557 9 1 -0.000130394 0.000070043 0.000134984 10 6 -0.001040789 0.001618127 0.000430849 11 6 -0.000475025 0.000371287 0.000422029 12 1 -0.000470741 -0.000098226 -0.000197356 13 6 0.000848677 0.000221249 0.000155722 14 1 -0.000116584 -0.000078223 0.000048076 15 6 -0.001417013 -0.000156569 -0.000460288 16 1 -0.000987140 -0.000553469 0.000753648 17 6 -0.000944493 0.000295143 -0.000259724 18 6 -0.000396761 0.000677212 0.000163264 19 6 -0.001529733 -0.000629796 0.001515697 20 1 0.000343932 -0.000022701 -0.000208927 21 6 -0.000795098 0.001319567 -0.001418352 22 6 -0.000254362 -0.001173486 -0.000498895 23 1 0.000111627 0.000430952 0.000650450 24 6 -0.001524281 -0.000324505 -0.000092982 25 6 0.000337011 -0.000382372 0.001090648 26 1 -0.000651162 0.000214558 0.000277874 27 6 -0.002629043 -0.000976106 0.002714222 28 1 -0.000064785 0.000229131 -0.000049942 29 6 -0.000513743 0.001109572 -0.000195792 30 1 -0.001910985 -0.001120931 0.000534225 31 6 -0.000140414 0.002548480 -0.001108247 32 6 -0.000680900 -0.000528320 0.000668048 33 6 -0.000401314 0.000258323 -0.000336665 34 1 -0.000008363 -0.000045743 0.000206132 35 6 0.000889172 -0.000201484 0.000211498 36 6 -0.000401317 -0.000103431 -0.000274713 37 1 0.000120659 0.000010032 -0.000144622 38 6 0.001098973 0.001273565 -0.000904058 39 6 0.000517632 0.000186470 -0.000488487 40 1 0.000393278 0.000049350 0.000171527 41 6 -0.000929796 0.000263653 -0.000163124 42 1 0.000193688 -0.000142839 0.000030742 43 6 0.001403654 -0.000061932 0.000479086 44 1 0.000939003 -0.000823317 -0.000526419 45 6 0.000867495 0.000250704 0.000125786 46 6 0.000354738 0.000593742 -0.000338300 47 6 0.001368062 -0.001176724 -0.001145574 48 1 -0.000326992 0.000069250 0.000207215 49 6 0.000873381 0.001633354 0.000800680 50 6 0.000386074 -0.000967733 0.000853803 51 1 -0.000126685 0.000182687 -0.000743197 52 6 0.001523178 -0.000374896 0.000103853 53 6 -0.000727033 -0.000462252 -0.000787637 54 1 0.000598551 0.000022162 -0.000223236 55 6 0.002555046 -0.001981642 -0.002221573 56 1 0.006624402 -0.001176252 -0.004592703 57 6 0.001306455 0.000890271 -0.000392625 58 1 0.002569902 -0.001362267 -0.000238100 59 14 -0.000021432 -0.000354387 0.000013203 60 1 -0.000100117 0.000089248 -0.000318151 61 1 0.000085911 0.000231866 -0.000040615 62 1 0.000163539 -0.000237310 -0.000085401 63 1 -0.000153921 0.000049775 -0.000060413 64 1 0.000053506 -0.000040432 0.000086462 65 1 0.000103842 0.000038877 -0.000059622 66 1 0.000020871 -0.000075297 0.000063579 67 1 -0.000049928 0.000031590 0.000205350 68 1 -0.000184685 0.000211863 0.000476444 69 1 0.000526424 -0.000394411 -0.000141350 70 1 0.000094330 0.000173880 0.000282166 71 1 -0.006658055 0.000777076 0.004662470 72 1 -0.000055164 -0.000109307 -0.000243796 73 1 -0.003174167 0.001303635 0.000870006 74 1 0.000174397 -0.000033419 -0.000421907 75 1 -0.000446691 -0.000292099 0.000267582 76 1 0.000082980 0.000006711 0.000248072 77 1 0.002273869 0.000423403 -0.000800297 78 1 -0.000019345 -0.000093513 -0.000037525 79 1 0.000056462 -0.000032880 -0.000203552 80 1 -0.000174113 -0.000188970 0.000164802 81 1 0.000133465 0.000059276 0.000035938 82 1 -0.000070555 -0.000061217 -0.000103803 83 1 -0.000072051 0.000019877 0.000014808 ------------------------------------------------------------------- Cartesian Forces: Max 0.006658055 RMS 0.001074846 Leave Link 716 at Mon Jul 4 11:05:04 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.238927594 RMS 0.015494549 Search for a local minimum. Step number 7 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15495D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 DE= 1.08D-02 DEPred=-2.88D-03 R=-3.74D+00 Trust test=-3.74D+00 RLast= 4.53D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93317. Iteration 1 RMS(Cart)= 0.38707193 RMS(Int)= 0.00778866 Iteration 2 RMS(Cart)= 0.10075952 RMS(Int)= 0.00045655 Iteration 3 RMS(Cart)= 0.00166516 RMS(Int)= 0.00000721 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000721 ITry= 1 IFail=0 DXMaxC= 1.72D+00 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46277 0.00176 0.00290 0.00000 0.00290 3.46567 R2 3.46275 -0.00117 0.00429 0.00000 0.00429 3.46705 R3 4.15836 0.02025 -0.00080 0.00000 -0.00080 4.15756 R4 3.46280 0.00165 0.00294 0.00000 0.00294 3.46574 R5 3.46290 -0.00172 0.00421 0.00000 0.00421 3.46711 R6 4.15914 0.01999 -0.00083 0.00000 -0.00083 4.15831 R7 2.68347 0.00102 0.00326 0.00000 0.00326 2.68673 R8 2.68522 0.00409 0.00548 0.00000 0.00548 2.69069 R9 2.64684 -0.00044 0.00043 0.00000 0.00043 2.64726 R10 2.86117 -0.00068 0.00358 0.00000 0.00358 2.86476 R11 2.06032 0.00022 0.00007 0.00000 0.00007 2.06039 R12 2.64123 -0.00046 -0.00056 0.00000 -0.00056 2.64068 R13 2.64004 -0.00033 -0.00033 0.00000 -0.00033 2.63970 R14 2.85873 -0.00061 0.00514 0.00000 0.00514 2.86386 R15 2.06027 0.00020 -0.00006 0.00000 -0.00006 2.06021 R16 2.64493 -0.00005 0.00084 0.00000 0.00084 2.64578 R17 2.86418 -0.00061 0.00328 0.00000 0.00328 2.86745 R18 2.07396 -0.00036 0.00139 0.00000 0.00139 2.07535 R19 2.07499 0.00005 0.00090 0.00000 0.00090 2.07590 R20 2.07318 0.00016 0.00191 0.00000 0.00191 2.07510 R21 2.07957 0.00012 0.00115 0.00000 0.00115 2.08071 R22 2.07473 0.00012 0.00144 0.00000 0.00144 2.07617 R23 2.07348 0.00007 0.00153 0.00000 0.00153 2.07500 R24 2.07617 -0.00111 -0.00040 0.00000 -0.00040 2.07577 R25 2.07219 0.00019 0.00172 0.00000 0.00172 2.07391 R26 2.07660 0.00009 0.00129 0.00000 0.00129 2.07788 R27 2.68050 0.00071 0.00515 0.00000 0.00515 2.68565 R28 2.68189 -0.00228 0.00216 0.00000 0.00216 2.68405 R29 2.64478 0.00147 0.00111 0.00000 0.00111 2.64589 R30 2.85813 -0.00035 0.00393 0.00000 0.00393 2.86205 R31 2.06112 0.00002 0.00002 0.00000 0.00002 2.06115 R32 2.64149 0.00137 -0.00054 0.00000 -0.00054 2.64095 R33 2.63695 -0.00110 0.00015 0.00000 0.00015 2.63710 R34 2.85753 -0.00093 0.00524 0.00000 0.00524 2.86277 R35 2.05802 0.00074 0.00009 0.00000 0.00009 2.05811 R36 2.64101 -0.00239 0.00050 0.00000 0.00050 2.64151 R37 2.85773 -0.00012 0.00452 0.00000 0.00452 2.86225 R38 2.07398 0.00062 0.00029 0.00000 0.00029 2.07427 R39 2.07233 0.00012 0.00225 0.00000 0.00225 2.07458 R40 2.06862 -0.00285 0.00120 0.00000 0.00120 2.06983 R41 2.07622 0.00016 0.00127 0.00000 0.00127 2.07749 R42 2.07262 0.00034 0.00155 0.00000 0.00155 2.07417 R43 2.07780 -0.00736 0.00079 0.00000 0.00079 2.07859 R44 2.06844 -0.00057 0.00156 0.00000 0.00156 2.07000 R45 2.07138 0.00034 0.00188 0.00000 0.00188 2.07326 R46 2.07825 -0.00029 0.00095 0.00000 0.00095 2.07920 R47 2.68128 0.00093 0.00331 0.00000 0.00331 2.68459 R48 2.68746 0.00401 0.00550 0.00000 0.00550 2.69296 R49 2.64896 -0.00046 0.00044 0.00000 0.00044 2.64940 R50 2.86121 -0.00069 0.00359 0.00000 0.00359 2.86480 R51 2.06013 0.00020 0.00002 0.00000 0.00002 2.06016 R52 2.63905 -0.00047 -0.00051 0.00000 -0.00051 2.63853 R53 2.64227 -0.00030 -0.00043 0.00000 -0.00042 2.64185 R54 2.85869 -0.00060 0.00515 0.00000 0.00515 2.86384 R55 2.06049 0.00019 -0.00003 0.00000 -0.00003 2.06047 R56 2.64288 -0.00006 0.00083 0.00000 0.00083 2.64371 R57 2.86425 -0.00058 0.00325 0.00000 0.00325 2.86750 R58 2.07393 -0.00024 0.00144 0.00000 0.00144 2.07538 R59 2.07500 0.00004 0.00091 0.00000 0.00091 2.07591 R60 2.07321 0.00016 0.00191 0.00000 0.00191 2.07512 R61 2.07945 0.00017 0.00121 0.00000 0.00121 2.08065 R62 2.07344 0.00009 0.00156 0.00000 0.00156 2.07500 R63 2.07472 0.00011 0.00143 0.00000 0.00143 2.07615 R64 2.07615 -0.00111 -0.00044 0.00000 -0.00044 2.07571 R65 2.07219 0.00019 0.00173 0.00000 0.00173 2.07391 R66 2.07657 0.00011 0.00128 0.00000 0.00128 2.07785 R67 2.68054 0.00026 0.00512 0.00000 0.00512 2.68566 R68 2.68196 -0.00300 0.00210 0.00000 0.00210 2.68406 R69 2.64478 0.00135 0.00112 0.00000 0.00112 2.64590 R70 2.85815 -0.00035 0.00394 0.00000 0.00394 2.86209 R71 2.06112 0.00003 0.00002 0.00000 0.00002 2.06115 R72 2.64147 0.00147 -0.00052 0.00000 -0.00052 2.64096 R73 2.63695 -0.00087 0.00015 0.00000 0.00015 2.63711 R74 2.85754 -0.00094 0.00523 0.00000 0.00523 2.86277 R75 2.05803 0.00074 0.00008 0.00000 0.00008 2.05811 R76 2.64101 -0.00232 0.00049 0.00000 0.00048 2.64150 R77 2.85781 -0.00045 0.00445 0.00000 0.00445 2.86226 R78 2.07397 0.00057 0.00029 0.00000 0.00029 2.07426 R79 2.07233 0.00014 0.00225 0.00000 0.00225 2.07458 R80 2.06854 -0.00189 0.00129 0.00000 0.00129 2.06983 R81 2.07780 -0.00732 0.00078 0.00000 0.00078 2.07858 R82 2.07262 0.00034 0.00155 0.00000 0.00155 2.07417 R83 2.07622 0.00017 0.00127 0.00000 0.00127 2.07749 R84 2.06858 -0.00112 0.00146 0.00000 0.00146 2.07004 R85 2.07140 0.00023 0.00187 0.00000 0.00187 2.07326 R86 2.07823 -0.00022 0.00097 0.00000 0.00097 2.07920 A1 1.90766 -0.04736 -0.01578 0.00000 -0.01577 1.89189 A2 2.04987 -0.04374 -0.03210 0.00000 -0.03211 2.01776 A3 2.22020 0.10272 0.02912 0.00000 0.02916 2.24935 A4 1.90787 -0.04625 -0.01594 0.00000 -0.01593 1.89194 A5 2.04937 -0.04554 -0.03204 0.00000 -0.03204 2.01733 A6 2.21945 0.10300 0.02884 0.00000 0.02888 2.24833 A7 2.17086 -0.00370 -0.00318 0.00000 -0.00318 2.16768 A8 2.03051 0.00543 0.00758 0.00000 0.00758 2.03809 A9 2.08137 -0.00172 -0.00440 0.00000 -0.00440 2.07698 A10 2.07655 0.00089 0.00368 0.00000 0.00369 2.08023 A11 2.15817 0.00040 0.00078 0.00000 0.00078 2.15895 A12 2.04838 -0.00129 -0.00472 0.00000 -0.00472 2.04366 A13 2.06870 -0.00031 0.00280 0.00000 0.00280 2.07150 A14 2.13695 0.00048 -0.00400 0.00000 -0.00400 2.13295 A15 2.07744 -0.00017 0.00116 0.00000 0.00116 2.07860 A16 2.05742 -0.00017 0.00574 0.00000 0.00574 2.06316 A17 2.11028 0.00010 -0.00308 0.00000 -0.00308 2.10720 A18 2.11536 0.00007 -0.00268 0.00000 -0.00268 2.11268 A19 2.08237 -0.00039 0.00123 0.00000 0.00123 2.08360 A20 2.12948 0.00082 -0.00381 0.00000 -0.00381 2.12567 A21 2.07133 -0.00043 0.00257 0.00000 0.00257 2.07390 A22 2.08452 -0.00031 0.00280 0.00000 0.00280 2.08732 A23 2.13333 0.00409 0.00401 0.00000 0.00401 2.13734 A24 2.06516 -0.00378 -0.00675 0.00000 -0.00675 2.05842 A25 1.94860 -0.00009 -0.00439 0.00000 -0.00438 1.94422 A26 1.94587 0.00011 -0.00213 0.00000 -0.00213 1.94375 A27 1.92366 0.00010 -0.00216 0.00000 -0.00216 1.92150 A28 1.85822 0.00016 0.00590 0.00000 0.00590 1.86412 A29 1.90034 -0.00020 0.00035 0.00000 0.00035 1.90069 A30 1.88467 -0.00008 0.00290 0.00000 0.00290 1.88757 A31 1.93330 0.00009 -0.00351 0.00000 -0.00351 1.92978 A32 1.93919 0.00007 -0.00158 0.00000 -0.00158 1.93761 A33 1.94057 0.00002 -0.00171 0.00000 -0.00171 1.93886 A34 1.87385 -0.00007 0.00394 0.00000 0.00394 1.87778 A35 1.87926 -0.00008 0.00282 0.00000 0.00282 1.88208 A36 1.89524 -0.00004 0.00041 0.00000 0.00041 1.89565 A37 1.94431 0.00075 -0.00417 0.00000 -0.00417 1.94014 A38 1.92718 -0.00040 -0.00316 0.00000 -0.00316 1.92402 A39 1.93563 0.00007 -0.00228 0.00000 -0.00228 1.93334 A40 1.89358 -0.00033 0.00352 0.00000 0.00352 1.89710 A41 1.86233 -0.00008 0.00502 0.00000 0.00502 1.86735 A42 1.89886 -0.00003 0.00154 0.00000 0.00154 1.90041 A43 2.14280 0.00924 0.00823 0.00000 0.00824 2.15104 A44 2.05312 -0.01077 -0.00376 0.00000 -0.00375 2.04937 A45 2.08550 0.00048 -0.00321 0.00000 -0.00320 2.08230 A46 2.07449 -0.00189 0.00117 0.00000 0.00117 2.07566 A47 2.14790 0.00231 0.00695 0.00000 0.00695 2.15484 A48 2.06079 -0.00041 -0.00813 0.00000 -0.00813 2.05267 A49 2.06711 -0.00020 0.00229 0.00000 0.00229 2.06940 A50 2.13495 0.00048 -0.00313 0.00000 -0.00313 2.13182 A51 2.08109 -0.00022 0.00079 0.00000 0.00079 2.08188 A52 2.05974 -0.00046 0.00637 0.00000 0.00637 2.06611 A53 2.10455 0.00378 -0.00528 0.00000 -0.00528 2.09928 A54 2.11875 -0.00325 -0.00115 0.00000 -0.00115 2.11760 A55 2.08287 0.00001 0.00215 0.00000 0.00215 2.08502 A56 2.12902 -0.00012 -0.00567 0.00000 -0.00567 2.12335 A57 2.07126 0.00016 0.00351 0.00000 0.00351 2.07477 A58 2.08261 0.00154 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A77 1.87112 -0.00136 0.00398 0.00000 0.00398 1.87510 A78 1.90218 -0.00025 0.00266 0.00000 0.00266 1.90485 A79 2.17094 -0.00386 -0.00300 0.00000 -0.00300 2.16794 A80 2.03052 0.00551 0.00743 0.00000 0.00743 2.03795 A81 2.08134 -0.00164 -0.00444 0.00000 -0.00444 2.07690 A82 2.07638 0.00089 0.00381 0.00000 0.00381 2.08018 A83 2.15921 0.00026 0.00066 0.00000 0.00066 2.15987 A84 2.04751 -0.00115 -0.00473 0.00000 -0.00473 2.04278 A85 2.06907 -0.00028 0.00298 0.00000 0.00298 2.07205 A86 2.13723 0.00045 -0.00412 0.00000 -0.00412 2.13312 A87 2.07679 -0.00017 0.00109 0.00000 0.00109 2.07789 A88 2.05738 -0.00015 0.00572 0.00000 0.00572 2.06310 A89 2.11507 0.00001 -0.00254 0.00000 -0.00254 2.11253 A90 2.11059 0.00014 -0.00319 0.00000 -0.00319 2.10741 A91 2.08311 -0.00038 0.00128 0.00000 0.00128 2.08439 A92 2.12922 0.00081 -0.00364 0.00000 -0.00364 2.12558 A93 2.07084 -0.00043 0.00236 0.00000 0.00236 2.07320 A94 2.08473 -0.00035 0.00270 0.00000 0.00270 2.08742 A95 2.13257 0.00408 0.00424 0.00000 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-0.00251 0.31314 D164 2.41872 0.00428 -0.00513 0.00000 -0.00513 2.41359 D165 -0.00453 0.00606 0.00186 0.00000 0.00186 -0.00268 D166 3.11914 0.00996 -0.00145 0.00000 -0.00145 3.11769 D167 -3.13671 -0.00030 0.00673 0.00000 0.00673 -3.12998 D168 -0.01304 0.00361 0.00342 0.00000 0.00342 -0.00962 D169 3.13217 0.00077 -0.01007 0.00000 -0.01007 3.12210 D170 0.00045 -0.00652 -0.00855 0.00000 -0.00855 -0.00810 D171 0.00866 -0.00324 -0.00668 0.00000 -0.00668 0.00197 D172 -3.12307 -0.01053 -0.00516 0.00000 -0.00516 -3.12822 D173 -1.18351 -0.00049 0.00624 0.00000 0.00624 -1.17727 D174 3.00627 -0.00224 0.00725 0.00000 0.00725 3.01353 D175 0.89830 -0.00120 0.00816 0.00000 0.00816 0.90646 D176 1.93954 0.00358 0.00291 0.00000 0.00291 1.94245 D177 -0.15386 0.00182 0.00392 0.00000 0.00392 -0.14993 D178 -2.26184 0.00287 0.00483 0.00000 0.00483 -2.25700 D179 0.00726 0.00274 0.00245 0.00000 0.00245 0.00971 D180 -3.10543 0.00884 -0.00376 0.00000 -0.00376 -3.10919 D181 -3.12453 -0.00450 0.00397 0.00000 0.00397 -3.12056 D182 0.04597 0.00160 -0.00224 0.00000 -0.00224 0.04373 D183 0.96739 0.00142 -0.03160 0.00000 -0.03160 0.93579 D184 3.06425 0.00309 -0.03151 0.00000 -0.03151 3.03275 D185 -1.11170 0.00304 -0.03235 0.00000 -0.03235 -1.14405 D186 -2.20396 -0.00478 -0.02509 0.00000 -0.02509 -2.22905 D187 -0.10710 -0.00312 -0.02499 0.00000 -0.02499 -0.13209 D188 2.00013 -0.00316 -0.02584 0.00000 -0.02584 1.97429 Item Value Threshold Converged? Maximum Force 0.238928 0.000450 NO RMS Force 0.015495 0.000300 NO Maximum Displacement 1.716673 0.001800 NO RMS Displacement 0.482721 0.001200 NO Predicted change in Energy=-9.559924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 11:05:07 2016, MaxMem= 2147483648 cpu: 15.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.23D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.668033 -0.874981 -0.520903 2 15 0 -1.668868 -0.874837 0.521676 3 6 0 3.346194 -1.537180 -0.191278 4 6 0 3.683519 -2.333883 0.936937 5 6 0 5.008631 -2.756924 1.102942 6 1 0 5.260532 -3.358079 1.976977 7 6 0 6.018036 -2.416399 0.198603 8 6 0 5.679421 -1.625431 -0.901831 9 1 0 6.453070 -1.343934 -1.616531 10 6 0 4.367946 -1.185785 -1.118588 11 6 0 2.691410 -2.733648 2.011206 12 1 0 2.030956 -1.897659 2.277721 13 6 0 7.435668 -2.914162 0.396762 14 1 0 7.543384 -3.939273 0.009601 15 6 0 4.099037 -0.325872 -2.339536 16 1 0 3.857619 0.706456 -2.052118 17 6 0 1.743157 0.956609 -0.445405 18 6 0 2.506265 1.665917 0.521195 19 6 0 2.540492 3.064457 0.463637 20 1 0 3.125801 3.603022 1.209969 21 6 0 1.838033 3.786184 -0.505259 22 6 0 1.084216 3.078604 -1.442539 23 1 0 0.515366 3.623956 -2.194302 24 6 0 1.027828 1.681933 -1.435134 25 6 0 3.289092 0.989588 1.627348 26 1 0 4.230323 0.568469 1.251064 27 6 0 1.879951 5.300510 -0.509409 28 1 0 2.916941 5.664828 -0.486703 29 6 0 0.221850 0.985069 -2.511656 30 1 0 -0.492497 0.277131 -2.077580 31 6 0 -3.347066 -1.535936 0.189831 32 6 0 -3.683267 -2.332738 -0.937220 33 6 0 -5.008984 -2.757663 -1.103098 34 1 0 -5.260566 -3.360440 -1.975952 35 6 0 -6.018317 -2.417151 -0.200425 36 6 0 -5.680512 -1.624168 0.900248 37 1 0 -6.454209 -1.342032 1.614855 38 6 0 -4.370338 -1.184222 1.117184 39 6 0 -2.691909 -2.731808 -2.012477 40 1 0 -2.029161 -1.896686 -2.276052 41 6 0 -7.437759 -2.912235 -0.392141 42 1 0 -7.623969 -3.802477 0.228402 43 6 0 -4.101602 -0.323882 2.337900 44 1 0 -3.859053 0.708057 2.050165 45 6 0 -1.742472 0.956820 0.445552 46 6 0 -2.504890 1.666628 -0.521234 47 6 0 -2.538482 3.065183 -0.463462 48 1 0 -3.123317 3.604144 -1.209882 49 6 0 -1.835954 3.786443 0.505732 50 6 0 -1.082499 3.078385 1.442947 51 1 0 -0.513450 3.623372 2.194826 52 6 0 -1.026789 1.681696 1.435360 53 6 0 -3.287494 0.990891 -1.627933 54 1 0 -4.229303 0.570461 -1.252336 55 6 0 -1.877354 5.300784 0.510262 56 1 0 -1.362590 5.705567 -0.373500 57 6 0 -0.221039 0.984307 2.511725 58 1 0 0.493015 0.276162 2.077449 59 14 0 -0.000612 -2.211238 -0.000891 60 1 0 -1.385573 5.707215 1.403405 61 1 0 -2.914225 5.665456 0.487768 62 1 0 -4.982075 -0.308808 2.992862 63 1 0 -3.242472 -0.709617 2.905458 64 1 0 -7.621873 -3.187381 -1.439085 65 1 0 -8.166412 -2.144234 -0.098421 66 1 0 -2.047117 -3.555518 -1.677066 67 1 0 -3.225481 -3.060658 -2.914140 68 1 0 -0.338911 1.719395 -3.103255 69 1 0 0.886102 0.415766 -3.178928 70 1 0 1.388393 5.707344 -1.402490 71 1 0 1.365226 5.705220 0.374411 72 1 0 3.520067 1.714180 2.419072 73 1 0 2.721528 0.161588 2.065505 74 1 0 0.340055 1.718302 3.103423 75 1 0 -0.885451 0.415125 3.178938 76 1 0 -3.517399 1.715715 -2.419758 77 1 0 -2.720268 0.162479 -2.065747 78 1 0 2.044261 -3.554345 1.672981 79 1 0 3.224257 -3.067039 2.911614 80 1 0 4.978950 -0.311848 -2.995272 81 1 0 3.239042 -0.711144 -2.906128 82 1 0 7.701594 -2.932160 1.462605 83 1 0 8.155852 -2.277025 -0.133419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1223953 0.0641237 0.0492772 Leave Link 202 at Mon Jul 4 11:05:07 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5217.9754964569 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1922300703 Hartrees. Nuclear repulsion after empirical dispersion term = 5217.7832663865 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 11:05:07 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.40D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.57D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.1200566700 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1067 1067 1081 1096 1104 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 11:10:22 2016, MaxMem= 2147483648 cpu: 2484.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 11:10:23 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000252 0.000025 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999976 0.000363 0.006865 -0.000420 Ang= 0.79 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 6.68D-02 Max alpha theta= 5.237 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 11:10:29 2016, MaxMem= 2147483648 cpu: 45.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93142135942 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93142135942 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-05 BMatP= 6.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 67.593 Goal= None Shift= 0.000 RMSDP=6.38D-05 MaxDP=3.90D-03 OVMax= 2.97D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.38D-05 CP: 1.00D+00 E= -2369.93148528868 Delta-E= -0.000063929258 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93148528868 IErMin= 2 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 6.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-01 0.949D+00 Coeff: 0.507D-01 0.949D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=7.15D-04 DE=-6.39D-05 OVMax= 2.71D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93107313407 Delta-E= 0.000412154605 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93107313407 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=7.15D-04 DE= 4.12D-04 OVMax= 7.50D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.94D-05 CP: 1.00D+00 E= -2369.93086572439 Delta-E= 0.000207409685 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93107313407 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 2.60D-05 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: 0.750D+00 0.250D+00 Coeff-En: 0.831D+00 0.169D+00 Coeff: 0.805D+00 0.195D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.28D-03 DE= 2.07D-04 OVMax= 4.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.45D-06 CP: 1.00D+00 8.61D-01 E= -2369.93110059628 Delta-E= -0.000234871887 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93110059628 IErMin= 3 ErrMin= 4.81D-05 ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D+00-0.732D-01 0.903D+00 Coeff: 0.170D+00-0.732D-01 0.903D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=5.28D-04 DE=-2.35D-04 OVMax= 1.99D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 8.41D-01 1.26D+00 E= -2369.93110282457 Delta-E= -0.000002228296 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93110282457 IErMin= 3 ErrMin= 4.81D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 4.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02-0.103D+00 0.723D+00 0.382D+00 Coeff: -0.157D-02-0.103D+00 0.723D+00 0.382D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.53D-04 DE=-2.23D-06 OVMax= 1.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 1.00D+00 8.53D-01 1.22D+00 3.15D-01 E= -2369.93110656250 Delta-E= -0.000003737924 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93110656250 IErMin= 5 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-02-0.663D-01 0.449D+00 0.270D+00 0.356D+00 Coeff: -0.947D-02-0.663D-01 0.449D+00 0.270D+00 0.356D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=4.18D-05 DE=-3.74D-06 OVMax= 1.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 8.53D-01 1.23D+00 4.04D-01 6.87D-01 E= -2369.93110677809 Delta-E= -0.000000215591 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93110677809 IErMin= 6 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02-0.340D-01 0.230D+00 0.146D+00 0.228D+00 0.436D+00 Coeff: -0.576D-02-0.340D-01 0.230D+00 0.146D+00 0.228D+00 0.436D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.06D-08 MaxDP=7.66D-06 DE=-2.16D-07 OVMax= 3.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.69D-08 CP: 1.00D+00 8.53D-01 1.23D+00 4.09D-01 6.92D-01 CP: 8.05D-01 E= -2369.93110678727 Delta-E= -0.000000009182 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93110678727 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 9.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-02-0.109D-01 0.744D-01 0.509D-01 0.859D-01 0.294D+00 Coeff-Com: 0.508D+00 Coeff: -0.213D-02-0.109D-01 0.744D-01 0.509D-01 0.859D-01 0.294D+00 Coeff: 0.508D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=3.81D-06 DE=-9.18D-09 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 8.53D-01 1.23D+00 4.08D-01 6.84D-01 CP: 8.48D-01 7.23D-01 E= -2369.93110678879 Delta-E= -0.000000001517 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93110678879 IErMin= 8 ErrMin= 5.50D-07 ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-03-0.284D-02 0.194D-01 0.147D-01 0.273D-01 0.139D+00 Coeff-Com: 0.349D+00 0.454D+00 Coeff: -0.662D-03-0.284D-02 0.194D-01 0.147D-01 0.273D-01 0.139D+00 Coeff: 0.349D+00 0.454D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.52D-06 DE=-1.52D-09 OVMax= 4.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 8.53D-01 1.23D+00 4.09D-01 6.85D-01 CP: 8.41D-01 7.62D-01 7.17D-01 E= -2369.93110678894 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93110678894 IErMin= 9 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03-0.981D-03 0.663D-02 0.530D-02 0.109D-01 0.651D-01 Coeff-Com: 0.182D+00 0.296D+00 0.435D+00 Coeff: -0.260D-03-0.981D-03 0.663D-02 0.530D-02 0.109D-01 0.651D-01 Coeff: 0.182D+00 0.296D+00 0.435D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.51D-09 MaxDP=8.57D-07 DE=-1.49D-10 OVMax= 3.24D-06 SCF Done: E(RB97D) = -2369.93110679 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0032 KE= 2.362360527202D+03 PE=-1.599500609222D+04 EE= 6.044931191840D+03 Leave Link 502 at Mon Jul 4 11:14:09 2016, MaxMem= 2147483648 cpu: 1745.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 11:14:10 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 11:14:10 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 11:14:49 2016, MaxMem= 2147483648 cpu: 303.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-8.90377656D-04 8.70829317D-01 7.49699007D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001677428 0.000720338 -0.000696616 2 15 0.001718447 0.000825372 0.000435893 3 6 -0.002130552 0.000143980 -0.000694651 4 6 0.001164309 -0.000416913 -0.001228078 5 6 0.000625797 0.001377855 0.001441711 6 1 0.000118417 -0.000023465 -0.000042272 7 6 -0.003406076 -0.001299713 -0.000356096 8 6 0.001848624 -0.000684909 -0.001131480 9 1 0.000018610 0.000091996 0.000073655 10 6 0.000560326 0.001277598 0.001000338 11 6 -0.001234666 0.000809330 0.000893119 12 1 0.000153376 -0.000552239 0.000160275 13 6 0.001748279 0.000955776 0.000185627 14 1 -0.000388847 0.000243037 -0.000350765 15 6 -0.000153849 -0.001658934 -0.001176257 16 1 0.000098674 0.000204811 0.000596964 17 6 0.001516855 0.001812515 -0.000393139 18 6 -0.000266295 -0.000539748 -0.001243305 19 6 0.000750175 -0.001455618 0.001618967 20 1 0.000018706 -0.000067962 -0.000079836 21 6 0.000214487 0.003809089 -0.001085470 22 6 -0.000016770 -0.001343386 -0.001921830 23 1 -0.000090100 0.000124000 0.000316195 24 6 0.001027737 -0.001772791 0.001399984 25 6 0.001249143 0.000313163 0.001294900 26 1 -0.000019781 -0.000325119 -0.000278365 27 6 0.000476235 -0.001792277 0.000848233 28 1 0.000522178 0.000246747 -0.000248838 29 6 -0.000244912 0.001298002 -0.001543534 30 1 0.000086367 0.000050453 0.000232756 31 6 0.002146961 0.000236383 0.000626053 32 6 -0.001225733 0.000089799 0.001305610 33 6 -0.000498986 0.000840606 -0.001858130 34 1 -0.000128713 0.000003769 0.000069034 35 6 0.003347148 -0.001296888 0.000759940 36 6 -0.001900755 -0.000116929 0.001219695 37 1 -0.000014592 0.000046751 -0.000084767 38 6 -0.000465301 0.000869508 -0.001326984 39 6 0.001263332 0.000408794 -0.001110951 40 1 -0.000184284 -0.000579298 0.000033453 41 6 -0.001808087 0.000823420 -0.000186323 42 1 0.000375558 0.000321523 0.000278277 43 6 0.000059938 -0.001185059 0.001651490 44 1 -0.000106302 0.000015025 -0.000624891 45 6 -0.001394960 0.001921561 -0.000228573 46 6 0.000244152 -0.000118680 0.001349481 47 6 -0.000848561 -0.001854547 -0.001064173 48 1 -0.000021983 -0.000037403 0.000098476 49 6 0.000015200 0.003959634 -0.000217435 50 6 -0.000040798 -0.000641057 0.002254678 51 1 0.000092953 0.000008921 -0.000337321 52 6 -0.001139014 -0.002068687 -0.000758247 53 6 -0.001244687 -0.000053977 -0.001338649 54 1 0.000005222 -0.000216247 0.000370858 55 6 -0.000588113 -0.001940334 -0.000220669 56 1 0.000324898 0.000231113 -0.000125934 57 6 0.000336304 0.001712530 0.001037293 58 1 -0.000081058 -0.000022998 -0.000239906 59 14 -0.000047255 -0.001835213 0.000303825 60 1 0.000250238 0.000027144 0.000304003 61 1 -0.000504518 0.000344343 0.000149840 62 1 -0.000562345 0.000371020 0.000019924 63 1 0.000210183 0.000485734 -0.000020529 64 1 0.000109696 -0.000137538 -0.000482759 65 1 -0.000071308 -0.000541195 0.000063494 66 1 -0.000084207 0.000303726 0.000435208 67 1 -0.000491249 0.000035162 -0.000360384 68 1 -0.000506412 -0.000342938 0.000261892 69 1 0.000879317 -0.000351599 0.000036598 70 1 -0.000251012 -0.000059572 -0.000298213 71 1 -0.000309871 0.000278458 0.000041520 72 1 -0.000250701 -0.000601515 0.000458993 73 1 -0.000300134 -0.000292037 0.000068145 74 1 0.000483500 -0.000437665 -0.000130709 75 1 -0.000899994 -0.000293607 0.000071991 76 1 0.000212352 -0.000732037 -0.000233828 77 1 0.000288156 -0.000306554 0.000029442 78 1 0.000104619 0.000142214 -0.000508112 79 1 0.000497210 0.000127627 0.000333895 80 1 0.000580231 0.000305881 -0.000133153 81 1 -0.000181249 0.000479069 -0.000144929 82 1 -0.000093632 -0.000208925 0.000483553 83 1 0.000131184 -0.000488205 -0.000109174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003959634 RMS 0.000935394 Leave Link 716 at Mon Jul 4 11:14:49 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034771825 RMS 0.002202489 Search for a local minimum. Step number 8 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22025D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 ITU= 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00461 0.00465 0.00472 0.00488 Eigenvalues --- 0.00491 0.00492 0.00499 0.00499 0.00504 Eigenvalues --- 0.00505 0.00512 0.00521 0.00751 0.00768 Eigenvalues --- 0.00955 0.01255 0.01276 0.01279 0.01293 Eigenvalues --- 0.01311 0.01325 0.01340 0.01356 0.01375 Eigenvalues --- 0.01389 0.01391 0.01407 0.01441 0.01471 Eigenvalues --- 0.01498 0.01511 0.01519 0.01642 0.01650 Eigenvalues --- 0.01802 0.01828 0.01834 0.01964 0.01967 Eigenvalues --- 0.01980 0.01992 0.02038 0.02040 0.02046 Eigenvalues --- 0.02049 0.02049 0.02051 0.02053 0.02058 Eigenvalues --- 0.02058 0.02072 0.02076 0.02084 0.04641 Eigenvalues --- 0.06784 0.07038 0.07044 0.07045 0.07058 Eigenvalues --- 0.07060 0.07078 0.07079 0.07093 0.07098 Eigenvalues --- 0.07106 0.07114 0.07123 0.07132 0.07133 Eigenvalues --- 0.07142 0.07148 0.07151 0.07154 0.07155 Eigenvalues --- 0.07156 0.07173 0.07188 0.07251 0.08589 Eigenvalues --- 0.13068 0.15973 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16033 0.16106 0.16495 0.17883 Eigenvalues --- 0.19507 0.20301 0.22181 0.23217 0.23428 Eigenvalues --- 0.23441 0.23443 0.23482 0.23482 0.23482 Eigenvalues --- 0.23509 0.23577 0.23805 0.23835 0.23894 Eigenvalues --- 0.24022 0.24056 0.24828 0.24947 0.24984 Eigenvalues --- 0.24984 0.24987 0.24991 0.24992 0.24992 Eigenvalues --- 0.24993 0.24994 0.24994 0.24995 0.24995 Eigenvalues --- 0.24996 0.24996 0.24997 0.25000 0.26941 Eigenvalues --- 0.28045 0.29226 0.30060 0.30101 0.30153 Eigenvalues --- 0.30257 0.30276 0.30293 0.30350 0.30384 Eigenvalues --- 0.30391 0.30444 0.31086 0.32510 0.33211 Eigenvalues --- 0.33218 0.33229 0.33244 0.33303 0.33312 Eigenvalues --- 0.33350 0.33356 0.33368 0.33384 0.33411 Eigenvalues --- 0.33420 0.33421 0.33426 0.33429 0.33441 Eigenvalues --- 0.33455 0.33459 0.33461 0.33463 0.33464 Eigenvalues --- 0.33467 0.33486 0.33499 0.33511 0.33523 Eigenvalues --- 0.33551 0.33596 0.33606 0.33607 0.33647 Eigenvalues --- 0.33886 0.33892 0.33909 0.34231 0.34448 Eigenvalues --- 0.34463 0.34519 0.34535 0.34542 0.34555 Eigenvalues --- 0.34734 0.34859 0.38125 0.39471 0.39790 Eigenvalues --- 0.39840 0.40108 0.40172 0.40398 0.40415 Eigenvalues --- 0.40934 0.42780 0.42811 0.43110 0.43651 Eigenvalues --- 0.44184 0.44401 0.44445 0.44740 0.44833 Eigenvalues --- 0.44994 0.45170 0.45227 0.45258 0.45504 Eigenvalues --- 0.45656 0.47539 2.17278 RFO step: Lambda=-3.32726995D-03 EMin= 4.59043011D-03 Quartic linear search produced a step of 1.23771. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.07149801 RMS(Int)= 0.00033375 Iteration 2 RMS(Cart)= 0.00103232 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001067 ITry= 1 IFail=0 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46567 -0.00024 -0.00026 0.00056 0.00030 3.46597 R2 3.46705 -0.00093 -0.00038 -0.00235 -0.00273 3.46432 R3 4.15756 -0.00197 0.00007 0.00938 0.00945 4.16701 R4 3.46574 -0.00025 -0.00026 0.00051 0.00025 3.46600 R5 3.46711 -0.00091 -0.00037 -0.00233 -0.00270 3.46441 R6 4.15831 -0.00197 0.00007 0.00938 0.00945 4.16776 R7 2.68673 -0.00100 -0.00029 -0.00354 -0.00383 2.68290 R8 2.69069 -0.00151 -0.00049 -0.00463 -0.00511 2.68558 R9 2.64726 -0.00020 -0.00004 -0.00248 -0.00251 2.64475 R10 2.86476 -0.00108 -0.00032 -0.00601 -0.00632 2.85843 R11 2.06039 0.00002 -0.00001 -0.00095 -0.00096 2.05943 R12 2.64068 0.00007 0.00005 -0.00189 -0.00184 2.63883 R13 2.63970 0.00003 0.00003 -0.00203 -0.00200 2.63770 R14 2.86386 -0.00150 -0.00046 -0.00681 -0.00726 2.85660 R15 2.06021 0.00006 0.00001 -0.00077 -0.00077 2.05944 R16 2.64578 -0.00034 -0.00007 -0.00263 -0.00271 2.64307 R17 2.86745 -0.00101 -0.00029 -0.00559 -0.00588 2.86158 R18 2.07535 -0.00034 -0.00012 -0.00276 -0.00288 2.07247 R19 2.07590 -0.00028 -0.00008 -0.00231 -0.00239 2.07350 R20 2.07510 -0.00054 -0.00017 -0.00339 -0.00356 2.07154 R21 2.08071 -0.00032 -0.00010 -0.00235 -0.00245 2.07826 R22 2.07617 -0.00042 -0.00013 -0.00285 -0.00298 2.07320 R23 2.07500 -0.00045 -0.00014 -0.00298 -0.00311 2.07189 R24 2.07577 -0.00003 0.00004 -0.00166 -0.00162 2.07415 R25 2.07391 -0.00052 -0.00015 -0.00328 -0.00343 2.07048 R26 2.07788 -0.00035 -0.00011 -0.00276 -0.00288 2.07501 R27 2.68565 -0.00228 -0.00046 -0.00520 -0.00565 2.68000 R28 2.68405 -0.00072 -0.00019 -0.00328 -0.00347 2.68057 R29 2.64589 -0.00040 -0.00010 -0.00293 -0.00303 2.64286 R30 2.86205 -0.00088 -0.00035 -0.00510 -0.00545 2.85661 R31 2.06115 0.00003 -0.00000 -0.00101 -0.00102 2.06013 R32 2.64095 0.00044 0.00005 -0.00137 -0.00132 2.63963 R33 2.63710 0.00035 -0.00001 -0.00160 -0.00162 2.63549 R34 2.86277 -0.00136 -0.00046 -0.00658 -0.00705 2.85572 R35 2.05811 0.00023 -0.00001 -0.00046 -0.00046 2.05765 R36 2.64151 0.00030 -0.00004 -0.00152 -0.00157 2.63994 R37 2.86225 -0.00094 -0.00040 -0.00561 -0.00601 2.85623 R38 2.07427 0.00002 -0.00003 -0.00146 -0.00148 2.07279 R39 2.07458 -0.00067 -0.00020 -0.00384 -0.00404 2.07054 R40 2.06983 0.00007 -0.00011 -0.00195 -0.00205 2.06777 R41 2.07749 -0.00037 -0.00011 -0.00264 -0.00276 2.07473 R42 2.07417 -0.00036 -0.00014 -0.00284 -0.00298 2.07120 R43 2.07859 -0.00014 -0.00007 -0.00252 -0.00259 2.07599 R44 2.07000 -0.00004 -0.00014 -0.00258 -0.00272 2.06728 R45 2.07326 -0.00039 -0.00017 -0.00293 -0.00309 2.07017 R46 2.07920 -0.00041 -0.00008 -0.00270 -0.00279 2.07642 R47 2.68459 -0.00102 -0.00029 -0.00362 -0.00392 2.68067 R48 2.69296 -0.00151 -0.00049 -0.00462 -0.00511 2.68784 R49 2.64940 -0.00020 -0.00004 -0.00245 -0.00249 2.64690 R50 2.86480 -0.00108 -0.00032 -0.00601 -0.00633 2.85847 R51 2.06016 0.00004 -0.00000 -0.00090 -0.00090 2.05925 R52 2.63853 0.00005 0.00005 -0.00197 -0.00193 2.63661 R53 2.64185 0.00007 0.00004 -0.00192 -0.00188 2.63997 R54 2.86384 -0.00151 -0.00046 -0.00684 -0.00730 2.85655 R55 2.06047 0.00005 0.00000 -0.00081 -0.00081 2.05966 R56 2.64371 -0.00034 -0.00007 -0.00265 -0.00272 2.64098 R57 2.86750 -0.00100 -0.00029 -0.00555 -0.00584 2.86166 R58 2.07538 -0.00035 -0.00013 -0.00279 -0.00292 2.07246 R59 2.07591 -0.00028 -0.00008 -0.00232 -0.00240 2.07351 R60 2.07512 -0.00054 -0.00017 -0.00338 -0.00355 2.07158 R61 2.08065 -0.00034 -0.00011 -0.00238 -0.00249 2.07816 R62 2.07500 -0.00046 -0.00014 -0.00302 -0.00316 2.07183 R63 2.07615 -0.00041 -0.00013 -0.00281 -0.00294 2.07321 R64 2.07571 -0.00002 0.00004 -0.00162 -0.00158 2.07412 R65 2.07391 -0.00052 -0.00015 -0.00328 -0.00344 2.07048 R66 2.07785 -0.00035 -0.00011 -0.00275 -0.00287 2.07499 R67 2.68566 -0.00227 -0.00046 -0.00520 -0.00565 2.68001 R68 2.68406 -0.00072 -0.00019 -0.00329 -0.00348 2.68057 R69 2.64590 -0.00040 -0.00010 -0.00294 -0.00304 2.64286 R70 2.86209 -0.00088 -0.00035 -0.00511 -0.00546 2.85663 R71 2.06115 0.00003 -0.00000 -0.00101 -0.00101 2.06013 R72 2.64096 0.00044 0.00005 -0.00138 -0.00134 2.63962 R73 2.63711 0.00034 -0.00001 -0.00160 -0.00161 2.63550 R74 2.86277 -0.00136 -0.00046 -0.00658 -0.00704 2.85573 R75 2.05811 0.00023 -0.00001 -0.00046 -0.00046 2.05765 R76 2.64150 0.00031 -0.00004 -0.00151 -0.00156 2.63994 R77 2.86226 -0.00094 -0.00039 -0.00563 -0.00602 2.85624 R78 2.07426 0.00002 -0.00003 -0.00146 -0.00148 2.07278 R79 2.07458 -0.00066 -0.00020 -0.00384 -0.00404 2.07054 R80 2.06983 0.00006 -0.00011 -0.00192 -0.00204 2.06779 R81 2.07858 -0.00013 -0.00007 -0.00252 -0.00259 2.07600 R82 2.07417 -0.00036 -0.00014 -0.00284 -0.00298 2.07120 R83 2.07749 -0.00037 -0.00011 -0.00264 -0.00276 2.07473 R84 2.07004 -0.00004 -0.00013 -0.00262 -0.00275 2.06729 R85 2.07326 -0.00039 -0.00017 -0.00293 -0.00310 2.07017 R86 2.07920 -0.00041 -0.00009 -0.00270 -0.00279 2.07641 A1 1.89189 0.00352 0.00141 -0.00437 -0.00297 1.88892 A2 2.01776 0.00835 0.00284 0.00461 0.00743 2.02519 A3 2.24935 -0.01327 -0.00253 -0.00577 -0.00830 2.24106 A4 1.89194 0.00355 0.00142 -0.00435 -0.00294 1.88900 A5 2.01733 0.00829 0.00284 0.00396 0.00677 2.02410 A6 2.24833 -0.01324 -0.00250 -0.00586 -0.00837 2.23996 A7 2.16768 0.00030 0.00028 0.00114 0.00142 2.16910 A8 2.03809 -0.00117 -0.00067 -0.00335 -0.00402 2.03407 A9 2.07698 0.00086 0.00039 0.00217 0.00256 2.07954 A10 2.08023 -0.00066 -0.00033 -0.00303 -0.00336 2.07687 A11 2.15895 -0.00013 -0.00007 0.00108 0.00101 2.15996 A12 2.04366 0.00079 0.00042 0.00204 0.00246 2.04612 A13 2.07150 -0.00054 -0.00025 -0.00376 -0.00401 2.06748 A14 2.13295 0.00083 0.00035 0.00600 0.00635 2.13930 A15 2.07860 -0.00028 -0.00010 -0.00222 -0.00232 2.07628 A16 2.06316 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D103 -0.13219 0.00061 0.00209 0.01786 0.01994 -0.11225 D104 1.97417 0.00066 0.00217 0.01770 0.01986 1.99403 D105 -3.11661 0.00003 0.00012 0.00031 0.00043 -3.11618 D106 -0.00443 0.00010 0.00144 0.00450 0.00593 0.00150 D107 -0.00627 -0.00005 0.00014 -0.00079 -0.00065 -0.00692 D108 3.10591 0.00002 0.00146 0.00340 0.00485 3.11076 D109 3.10951 0.00001 -0.00018 0.00042 0.00024 3.10975 D110 -0.01627 -0.00005 0.00016 -0.00214 -0.00197 -0.01825 D111 -0.00313 0.00007 -0.00022 0.00137 0.00115 -0.00198 D112 -3.12891 0.00000 0.00012 -0.00118 -0.00106 -3.12997 D113 3.13104 0.00002 0.00027 0.00089 0.00115 3.13220 D114 0.00740 0.00000 -0.00004 -0.00059 -0.00063 0.00676 D115 0.01691 -0.00004 -0.00095 -0.00302 -0.00397 0.01294 D116 -3.10674 -0.00006 -0.00126 -0.00450 -0.00576 -3.11250 D117 -0.72101 0.00015 0.00071 0.00674 0.00745 -0.71356 D118 1.35844 0.00002 0.00044 0.00495 0.00539 1.36383 D119 -2.83119 0.00001 0.00036 0.00427 0.00462 -2.82657 D120 2.39175 0.00020 0.00199 0.01076 0.01276 2.40452 D121 -1.81199 0.00007 0.00172 0.00898 0.01071 -1.80128 D122 0.28157 0.00006 0.00164 0.00829 0.00993 0.29151 D123 0.00112 0.00004 0.00000 0.00138 0.00138 0.00250 D124 -3.12192 -0.00001 -0.00005 -0.00046 -0.00051 -3.12243 D125 -3.12246 0.00002 -0.00030 -0.00009 -0.00040 -3.12286 D126 0.03768 -0.00003 -0.00036 -0.00193 -0.00229 0.03539 D127 3.13599 -0.00003 -0.00006 -0.00059 -0.00064 3.13535 D128 -0.01098 -0.00004 -0.00008 -0.00085 -0.00093 -0.01191 D129 -0.02409 0.00002 -0.00000 0.00124 0.00124 -0.02285 D130 3.11212 0.00001 -0.00003 0.00098 0.00095 3.11307 D131 1.70624 0.00003 -0.00006 0.00006 0.00000 1.70625 D132 -0.38268 0.00005 -0.00003 0.00035 0.00033 -0.38235 D133 -2.49370 -0.00006 -0.00020 -0.00137 -0.00156 -2.49526 D134 -1.41633 -0.00001 -0.00011 -0.00170 -0.00181 -1.41814 D135 2.77793 0.00001 -0.00008 -0.00140 -0.00148 2.77645 D136 0.66691 -0.00010 -0.00024 -0.00312 -0.00337 0.66355 D137 0.01202 -0.00001 0.00019 -0.00050 -0.00030 0.01172 D138 3.13850 0.00003 -0.00014 0.00194 0.00180 3.14030 D139 -3.13492 -0.00002 0.00017 -0.00076 -0.00059 -3.13551 D140 -0.00844 0.00002 -0.00017 0.00168 0.00152 -0.00692 D141 1.19242 -0.00004 -0.00097 0.00101 0.00004 1.19246 D142 -2.98588 -0.00000 -0.00093 0.00100 0.00008 -2.98580 D143 -0.88140 0.00008 -0.00078 0.00183 0.00105 -0.88034 D144 -1.93361 -0.00009 -0.00063 -0.00147 -0.00210 -1.93571 D145 0.17127 -0.00005 -0.00058 -0.00147 -0.00205 0.16922 D146 2.27576 0.00003 -0.00043 -0.00065 -0.00108 2.27468 D147 3.09780 0.00144 -0.00126 -0.00612 -0.00733 3.09047 D148 -0.04911 0.00134 -0.00081 0.00477 0.00397 -0.04514 D149 -0.00959 -0.00014 0.00147 0.00336 0.00484 -0.00474 D150 3.12669 -0.00024 0.00193 0.01425 0.01614 -3.14035 D151 -3.11002 -0.00128 0.00169 0.00544 0.00718 -3.10284 D152 0.00808 -0.00062 0.00111 0.00578 0.00694 0.01502 D153 -0.00065 0.00009 -0.00091 -0.00377 -0.00469 -0.00534 D154 3.11746 0.00075 -0.00148 -0.00343 -0.00493 3.11252 D155 3.13884 -0.00009 -0.00052 0.00164 0.00113 3.13997 D156 0.01144 0.00021 -0.00095 -0.00120 -0.00214 0.00930 D157 0.00225 0.00002 -0.00095 -0.00858 -0.00955 -0.00730 D158 -3.12515 0.00033 -0.00138 -0.01142 -0.01281 -3.13796 D159 1.35728 -0.00006 -0.00018 -0.00506 -0.00524 1.35204 D160 -2.82320 -0.00003 -0.00023 -0.00634 -0.00657 -2.82977 D161 -0.72275 0.00023 0.00000 -0.00283 -0.00283 -0.72557 D162 -1.78956 -0.00017 0.00027 0.00568 0.00595 -1.78362 D163 0.31314 -0.00014 0.00022 0.00439 0.00461 0.31776 D164 2.41359 0.00013 0.00045 0.00790 0.00836 2.42195 D165 -0.00268 -0.00023 -0.00016 -0.00056 -0.00072 -0.00340 D166 3.11769 -0.00033 0.00013 0.00550 0.00562 3.12330 D167 -3.12998 0.00007 -0.00060 -0.00341 -0.00401 -3.13398 D168 -0.00962 -0.00002 -0.00030 0.00265 0.00233 -0.00728 D169 3.12210 -0.00003 0.00089 0.00678 0.00767 3.12977 D170 -0.00810 0.00017 0.00076 0.00007 0.00081 -0.00729 D171 0.00197 0.00005 0.00059 0.00061 0.00122 0.00319 D172 -3.12822 0.00025 0.00046 -0.00611 -0.00564 -3.13387 D173 -1.17727 0.00010 -0.00055 -0.00210 -0.00266 -1.17994 D174 3.01353 0.00001 -0.00064 -0.00427 -0.00493 3.00859 D175 0.90646 -0.00005 -0.00072 -0.00474 -0.00548 0.90098 D176 1.94245 -0.00002 -0.00026 0.00401 0.00377 1.94622 D177 -0.14993 -0.00010 -0.00035 0.00183 0.00149 -0.14844 D178 -2.25700 -0.00017 -0.00043 0.00136 0.00095 -2.25606 D179 0.00971 -0.00011 -0.00022 0.00211 0.00191 0.01162 D180 -3.10919 -0.00076 0.00033 0.00168 0.00202 -3.10717 D181 -3.12056 0.00010 -0.00035 -0.00457 -0.00491 -3.12547 D182 0.04373 -0.00056 0.00020 -0.00501 -0.00480 0.03893 D183 0.93579 -0.00005 0.00280 0.01408 0.01688 0.95267 D184 3.03275 -0.00002 0.00279 0.01659 0.01938 3.05213 D185 -1.14405 0.00003 0.00287 0.01642 0.01929 -1.12476 D186 -2.22905 0.00058 0.00222 0.01435 0.01658 -2.21247 D187 -0.13209 0.00061 0.00222 0.01686 0.01908 -0.11301 D188 1.97429 0.00066 0.00229 0.01670 0.01899 1.99328 Item Value Threshold Converged? Maximum Force 0.034772 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.250211 0.001800 NO RMS Displacement 0.071746 0.001200 NO Predicted change in Energy=-1.187943D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 11:14:51 2016, MaxMem= 2147483648 cpu: 14.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.16D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.655778 -0.905779 -0.535864 2 15 0 -1.657644 -0.904947 0.545738 3 6 0 3.347259 -1.527043 -0.193966 4 6 0 3.699107 -2.305978 0.939653 5 6 0 5.033268 -2.693315 1.109067 6 1 0 5.295421 -3.282471 1.987615 7 6 0 6.039471 -2.337827 0.208431 8 6 0 5.678418 -1.563017 -0.895016 9 1 0 6.445000 -1.266284 -1.610546 10 6 0 4.359299 -1.156282 -1.120232 11 6 0 2.715076 -2.726753 2.008598 12 1 0 2.023566 -1.914805 2.264174 13 6 0 7.465317 -2.796200 0.413223 14 1 0 7.605628 -3.819066 0.034346 15 6 0 4.072035 -0.315171 -2.346226 16 1 0 3.802833 0.713723 -2.074907 17 6 0 1.695765 0.926200 -0.480876 18 6 0 2.479890 1.647638 0.455045 19 6 0 2.497827 3.044318 0.385201 20 1 0 3.102039 3.591582 1.109016 21 6 0 1.763398 3.756772 -0.565675 22 6 0 0.993255 3.029198 -1.472612 23 1 0 0.402930 3.561696 -2.216639 24 6 0 0.947673 1.633030 -1.457036 25 6 0 3.310800 0.979923 1.526882 26 1 0 4.241146 0.568233 1.116891 27 6 0 1.793478 5.267454 -0.590332 28 1 0 2.825256 5.642606 -0.599379 29 6 0 0.119911 0.928100 -2.506976 30 1 0 -0.590306 0.230172 -2.053957 31 6 0 -3.347062 -1.526777 0.194724 32 6 0 -3.691848 -2.307530 -0.938338 33 6 0 -5.025585 -2.698061 -1.113089 34 1 0 -5.282881 -3.290134 -1.990992 35 6 0 -6.036022 -2.342918 -0.218905 36 6 0 -5.681522 -1.564424 0.885594 37 1 0 -6.451609 -1.267324 1.597374 38 6 0 -4.365140 -1.155537 1.116009 39 6 0 -2.703327 -2.728387 -2.003129 40 1 0 -2.008754 -1.917469 -2.253582 41 6 0 -7.461807 -2.801460 -0.423518 42 1 0 -7.677888 -3.690270 0.186976 43 6 0 -4.084087 -0.311831 2.341712 44 1 0 -3.813084 0.716358 2.069560 45 6 0 -1.696596 0.926920 0.484988 46 6 0 -2.468943 1.646053 -0.462442 47 6 0 -2.487518 3.042914 -0.396429 48 1 0 -3.082407 3.588398 -1.129258 49 6 0 -1.764781 3.757733 0.561595 50 6 0 -1.005899 3.032411 1.479769 51 1 0 -0.424703 3.566762 2.229634 52 6 0 -0.960357 1.636204 1.468353 53 6 0 -3.285435 0.975807 -1.543757 54 1 0 -4.221094 0.564784 -1.145364 55 6 0 -1.794951 5.268481 0.581962 56 1 0 -1.293654 5.682424 -0.303595 57 6 0 -0.146235 0.933814 2.530593 58 1 0 0.569031 0.234029 2.088494 59 14 0 0.000129 -2.256699 0.008418 60 1 0 -1.288369 5.663081 1.470191 61 1 0 -2.826714 5.643759 0.577731 62 1 0 -4.965600 -0.277159 2.991464 63 1 0 -3.239783 -0.719332 2.913354 64 1 0 -7.646422 -3.065305 -1.471528 65 1 0 -8.175173 -2.021676 -0.129132 66 1 0 -2.087733 -3.573874 -1.671220 67 1 0 -3.233803 -3.033471 -2.912657 68 1 0 -0.445458 1.655740 -3.099416 69 1 0 0.761814 0.342972 -3.179976 70 1 0 1.276375 5.659806 -1.473479 71 1 0 1.302808 5.683755 0.300054 72 1 0 3.567394 1.702656 2.309399 73 1 0 2.774159 0.144190 1.986100 74 1 0 0.412248 1.662808 3.127882 75 1 0 -0.796864 0.351099 3.197272 76 1 0 -3.531721 1.696816 -2.331166 77 1 0 -2.742518 0.139231 -1.993999 78 1 0 2.095837 -3.569991 1.677762 79 1 0 3.249351 -3.034981 2.914813 80 1 0 4.950081 -0.282169 -3.000749 81 1 0 3.224536 -0.723657 -2.912434 82 1 0 7.729485 -2.803333 1.478007 83 1 0 8.171013 -2.145980 -0.117146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1247212 0.0642562 0.0497310 Leave Link 202 at Mon Jul 4 11:14:51 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5238.5238738388 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1961320876 Hartrees. Nuclear repulsion after empirical dispersion term = 5238.3277417512 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 11:14:51 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.34D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0884512155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1067 1080 1086 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 11:22:14 2016, MaxMem= 2147483648 cpu: 3533.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 11:22:15 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.000213 -0.002672 -0.000214 Ang= 0.31 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58819557335 Leave Link 401 at Mon Jul 4 11:22:29 2016, MaxMem= 2147483648 cpu: 112.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92468525287 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92468525287 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-03 BMatP= 4.40D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 GapD= 0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.17D-04 MaxDP=6.15D-03 OVMax= 1.36D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.17D-04 CP: 1.00D+00 E= -2369.93195061547 Delta-E= -0.007265362592 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93195061547 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-05 BMatP= 4.40D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.238D-01 0.976D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.238D-01 0.976D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=2.35D-03 DE=-7.27D-03 OVMax= 7.97D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 9.68D-01 E= -2369.93143608617 Delta-E= 0.000514529296 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93195061547 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 7.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-04 BMatP= 9.41D-05 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.360D-03 0.712D+00 0.288D+00 Coeff-En: 0.000D+00 0.792D+00 0.208D+00 Coeff: -0.946D-04 0.771D+00 0.229D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.60D-03 DE= 5.15D-04 OVMax= 4.48D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 9.87D-01 4.68D-01 E= -2369.93203529210 Delta-E= -0.000599205932 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93203529210 IErMin= 4 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 9.41D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.145D-02 0.441D+00 0.106D+00 0.455D+00 Coeff-En: 0.000D+00 0.225D+00 0.000D+00 0.775D+00 Coeff: -0.145D-02 0.440D+00 0.105D+00 0.456D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=3.97D-04 DE=-5.99D-04 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.93166790630 Delta-E= 0.000367385804 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93166790630 IErMin= 1 ErrMin= 8.84D-05 ErrMax= 8.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=3.97D-04 DE= 3.67D-04 OVMax= 2.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.55D-05 CP: 1.00D+00 E= -2369.93165022898 Delta-E= 0.000017677314 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93166790630 IErMin= 1 ErrMin= 8.84D-05 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 1.07D-05 IDIUse=3 WtCom= 3.78D-01 WtEn= 6.22D-01 Coeff-Com: 0.652D+00 0.348D+00 Coeff-En: 0.714D+00 0.286D+00 Coeff: 0.691D+00 0.309D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=6.79D-04 DE= 1.77D-05 OVMax= 1.94D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.58D-06 CP: 1.00D+00 9.94D-01 E= -2369.93167745008 Delta-E= -0.000027221095 Rises=F Damp=F DIIS: error= 9.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93167745008 IErMin= 1 ErrMin= 8.84D-05 ErrMax= 9.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-01 0.265D+00 0.688D+00 Coeff: 0.477D-01 0.265D+00 0.688D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=3.21D-04 DE=-2.72D-05 OVMax= 7.84D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.02D+00 7.09D-01 E= -2369.93168068110 Delta-E= -0.000003231022 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93168068110 IErMin= 4 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-02 0.167D+00 0.501D+00 0.341D+00 Coeff: -0.949D-02 0.167D+00 0.501D+00 0.341D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.10D-04 DE=-3.23D-06 OVMax= 4.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.02D+00 7.52D-01 4.75D-01 E= -2369.93168201087 Delta-E= -0.000001329768 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93168201087 IErMin= 5 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-02 0.904D-01 0.280D+00 0.221D+00 0.417D+00 Coeff: -0.881D-02 0.904D-01 0.280D+00 0.221D+00 0.417D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=3.81D-05 DE=-1.33D-06 OVMax= 1.23D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.02D+00 7.54D-01 5.09D-01 7.21D-01 E= -2369.93168205239 Delta-E= -0.000000041522 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93168205239 IErMin= 6 ErrMin= 3.40D-06 ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 4.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-02 0.456D-01 0.144D+00 0.122D+00 0.333D+00 0.360D+00 Coeff: -0.527D-02 0.456D-01 0.144D+00 0.122D+00 0.333D+00 0.360D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.18D-05 DE=-4.15D-08 OVMax= 6.81D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.13D-08 CP: 1.00D+00 1.02D+00 7.56D-01 5.05D-01 7.55D-01 CP: 5.81D-01 E= -2369.93168206789 Delta-E= -0.000000015498 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93168206789 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.197D-01 0.634D-01 0.552D-01 0.183D+00 0.266D+00 Coeff-Com: 0.416D+00 Coeff: -0.249D-02 0.197D-01 0.634D-01 0.552D-01 0.183D+00 0.266D+00 Coeff: 0.416D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=5.96D-06 DE=-1.55D-08 OVMax= 2.39D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.02D+00 7.55D-01 5.04D-01 7.45D-01 CP: 6.69D-01 6.91D-01 E= -2369.93168206925 Delta-E= -0.000000001359 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93168206925 IErMin= 8 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-03 0.433D-02 0.145D-01 0.130D-01 0.588D-01 0.117D+00 Coeff-Com: 0.347D+00 0.446D+00 Coeff: -0.669D-03 0.433D-02 0.145D-01 0.130D-01 0.588D-01 0.117D+00 Coeff: 0.347D+00 0.446D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.95D-06 DE=-1.36D-09 OVMax= 8.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.63D-09 CP: 1.00D+00 1.02D+00 7.56D-01 5.04D-01 7.53D-01 CP: 6.47D-01 7.29D-01 5.91D-01 E= -2369.93168206964 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93168206964 IErMin= 9 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 4.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.116D-02 0.405D-02 0.393D-02 0.223D-01 0.521D-01 Coeff-Com: 0.182D+00 0.265D+00 0.470D+00 Coeff: -0.222D-03 0.116D-02 0.405D-02 0.393D-02 0.223D-01 0.521D-01 Coeff: 0.182D+00 0.265D+00 0.470D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=3.61D-07 DE=-3.93D-10 OVMax= 1.42D-06 SCF Done: E(RB97D) = -2369.93168207 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0031 KE= 2.362593788671D+03 PE=-1.603628740966D+04 EE= 6.065434197169D+03 Leave Link 502 at Mon Jul 4 11:26:54 2016, MaxMem= 2147483648 cpu: 2093.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 11:26:55 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 11:26:55 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 11:27:58 2016, MaxMem= 2147483648 cpu: 383.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.68626644D-03 8.70858227D-01 5.68940496D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000254735 -0.000060986 -0.000193845 2 15 0.000270218 -0.000068127 0.000114018 3 6 0.000465358 -0.000103276 0.000999837 4 6 0.000549530 -0.000595246 0.000197109 5 6 0.000082681 -0.000469858 -0.000573311 6 1 -0.000044559 -0.000365153 -0.000439615 7 6 -0.000651218 -0.000204014 -0.000096889 8 6 -0.000712469 0.000386359 0.000519558 9 1 -0.000373464 0.000247443 0.000319332 10 6 0.000362656 0.000390786 0.000557529 11 6 -0.000318140 0.000334448 0.000305527 12 1 0.000449246 0.000608842 -0.000124972 13 6 0.000709783 0.000280614 0.000093213 14 1 -0.000084405 -0.000481260 0.000296413 15 6 -0.000104231 -0.000337318 -0.000342743 16 1 0.000084441 0.000458785 -0.000213605 17 6 0.001341583 -0.000814270 0.000554571 18 6 -0.000567616 -0.000231083 -0.000432218 19 6 -0.000564212 0.000089292 -0.000680357 20 1 -0.000274752 0.000138871 -0.000550209 21 6 0.000057513 0.000604926 -0.000329689 22 6 0.001029720 0.000439159 -0.000089839 23 1 0.000294609 0.000345264 0.000402968 24 6 0.000362999 -0.000525702 0.000193982 25 6 0.000485776 0.000718952 -0.000399695 26 1 -0.000431195 0.000167216 -0.000117108 27 6 0.000228094 -0.000794310 0.000027585 28 1 -0.000585326 0.000231916 -0.000082736 29 6 -0.000393585 0.000276196 -0.000648290 30 1 0.000114584 -0.000424861 -0.000448228 31 6 -0.000448304 -0.000286595 -0.000897938 32 6 -0.000596934 -0.000551689 0.000034700 33 6 -0.000091001 -0.000320384 0.000711777 34 1 0.000029525 -0.000200794 0.000541947 35 6 0.000672415 -0.000179742 0.000068667 36 6 0.000703900 0.000177622 -0.000562314 37 1 0.000380788 0.000106120 -0.000375607 38 6 -0.000311032 0.000247128 -0.000645398 39 6 0.000335211 0.000201165 -0.000406793 40 1 -0.000411660 0.000570234 -0.000060130 41 6 -0.000726632 0.000268128 -0.000148627 42 1 0.000111958 -0.000526803 -0.000218725 43 6 0.000070569 -0.000215041 0.000446794 44 1 -0.000067864 0.000509111 0.000052591 45 6 -0.001270559 -0.000797968 -0.000245395 46 6 0.000585685 -0.000089623 0.000512176 47 6 0.000584337 0.000253036 0.000634964 48 1 0.000274076 0.000300205 0.000469921 49 6 0.000015104 0.000671562 0.000150404 50 6 -0.001046786 0.000510368 -0.000092336 51 1 -0.000260403 0.000231098 -0.000499590 52 6 -0.000413732 -0.000538546 0.000049636 53 6 -0.000259083 0.000653877 0.000045020 54 1 0.000421047 0.000170923 0.000014480 55 6 -0.000281584 -0.000743215 0.000222269 56 1 -0.000360100 0.000254914 0.000498035 57 6 0.000162163 0.000539104 0.000622084 58 1 -0.000548343 -0.000339318 0.000569351 59 14 -0.000020243 -0.000651878 0.000146090 60 1 -0.000248054 0.000083810 -0.000582861 61 1 0.000600124 0.000207366 0.000017976 62 1 0.000554316 -0.000030872 -0.000413922 63 1 -0.000457928 -0.000251897 -0.000302590 64 1 0.000051913 -0.000050201 0.000611719 65 1 0.000399603 0.000378806 -0.000231359 66 1 -0.000266611 -0.000527773 -0.000131344 67 1 0.000179741 -0.000052456 0.000655833 68 1 0.000143663 0.000361985 0.000414310 69 1 -0.000387889 -0.000529823 0.000353633 70 1 0.000267902 0.000255152 0.000534168 71 1 0.000361653 0.000073283 -0.000562015 72 1 -0.000065870 0.000487990 -0.000704890 73 1 0.000144168 -0.000450035 -0.000402575 74 1 -0.000095444 0.000248053 -0.000600634 75 1 0.000284842 -0.000632119 -0.000120789 76 1 0.000093301 0.000655809 0.000520638 77 1 0.000174789 -0.000219158 0.000422252 78 1 0.000251908 -0.000462089 0.000293321 79 1 -0.000192843 -0.000259291 -0.000597941 80 1 -0.000546128 0.000125149 0.000397309 81 1 0.000466263 -0.000162844 0.000355602 82 1 -0.000094883 -0.000128843 -0.000590640 83 1 -0.000379936 0.000413396 0.000208459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341583 RMS 0.000430166 Leave Link 716 at Mon Jul 4 11:27:58 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019127126 RMS 0.001452931 Search for a local minimum. Step number 9 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14529D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 9 DE= -5.75D-04 DEPred=-1.19D-03 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.46D-01 DXMaxT set to 6.31D-02 ITU= 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00459 0.00462 0.00469 0.00472 Eigenvalues --- 0.00491 0.00491 0.00496 0.00499 0.00505 Eigenvalues --- 0.00505 0.00509 0.00514 0.00755 0.00769 Eigenvalues --- 0.01131 0.01257 0.01274 0.01277 0.01298 Eigenvalues --- 0.01309 0.01338 0.01340 0.01371 0.01381 Eigenvalues --- 0.01386 0.01388 0.01404 0.01460 0.01487 Eigenvalues --- 0.01498 0.01517 0.01520 0.01672 0.01799 Eigenvalues --- 0.01802 0.01834 0.01905 0.01939 0.01965 Eigenvalues --- 0.01982 0.01996 0.02038 0.02040 0.02048 Eigenvalues --- 0.02049 0.02050 0.02051 0.02058 0.02059 Eigenvalues --- 0.02075 0.02076 0.02084 0.02137 0.03356 Eigenvalues --- 0.06657 0.06994 0.06995 0.07012 0.07013 Eigenvalues --- 0.07029 0.07037 0.07045 0.07045 0.07056 Eigenvalues --- 0.07070 0.07079 0.07088 0.07094 0.07097 Eigenvalues --- 0.07102 0.07105 0.07111 0.07113 0.07119 Eigenvalues --- 0.07120 0.07123 0.07142 0.07172 0.07786 Eigenvalues --- 0.12987 0.15988 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16026 0.16074 0.16163 0.18974 Eigenvalues --- 0.19507 0.20766 0.22117 0.22992 0.23438 Eigenvalues --- 0.23439 0.23440 0.23477 0.23479 0.23481 Eigenvalues --- 0.23493 0.23804 0.23830 0.23894 0.24014 Eigenvalues --- 0.24036 0.24452 0.24889 0.24932 0.24971 Eigenvalues --- 0.24985 0.24987 0.24990 0.24990 0.24992 Eigenvalues --- 0.24994 0.24994 0.24994 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25178 0.25581 Eigenvalues --- 0.27999 0.29187 0.30060 0.30103 0.30153 Eigenvalues --- 0.30233 0.30293 0.30350 0.30356 0.30391 Eigenvalues --- 0.30416 0.30446 0.30939 0.33057 0.33211 Eigenvalues --- 0.33218 0.33229 0.33270 0.33303 0.33317 Eigenvalues --- 0.33350 0.33362 0.33368 0.33410 0.33419 Eigenvalues --- 0.33421 0.33425 0.33428 0.33429 0.33455 Eigenvalues --- 0.33456 0.33461 0.33464 0.33464 0.33465 Eigenvalues --- 0.33468 0.33487 0.33499 0.33520 0.33523 Eigenvalues --- 0.33560 0.33596 0.33603 0.33608 0.33658 Eigenvalues --- 0.33881 0.33892 0.33994 0.34307 0.34463 Eigenvalues --- 0.34485 0.34530 0.34541 0.34552 0.34621 Eigenvalues --- 0.34734 0.34948 0.37199 0.39470 0.39811 Eigenvalues --- 0.40046 0.40111 0.40156 0.40398 0.40466 Eigenvalues --- 0.42769 0.42776 0.43083 0.43103 0.44161 Eigenvalues --- 0.44190 0.44407 0.44745 0.44833 0.44841 Eigenvalues --- 0.45169 0.45224 0.45252 0.45399 0.45504 Eigenvalues --- 0.45895 0.56774 20.27811 RFO step: Lambda=-1.41128010D-03 EMin= 2.85806379D-04 Quartic linear search produced a step of -0.20594. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.23162469 RMS(Int)= 0.00249188 Iteration 2 RMS(Cart)= 0.01324608 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 ITry= 1 IFail=0 DXMaxC= 9.22D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46597 -0.00012 -0.00006 0.00239 0.00233 3.46830 R2 3.46432 0.00101 0.00056 0.00033 0.00089 3.46521 R3 4.16701 -0.00102 -0.00195 0.01205 0.01010 4.17711 R4 3.46600 -0.00006 -0.00005 0.00241 0.00236 3.46836 R5 3.46441 0.00098 0.00056 0.00023 0.00078 3.46519 R6 4.16776 -0.00102 -0.00195 0.01200 0.01006 4.17782 R7 2.68290 0.00038 0.00079 -0.00252 -0.00173 2.68116 R8 2.68558 0.00100 0.00105 -0.00219 -0.00113 2.68445 R9 2.64475 0.00065 0.00052 -0.00244 -0.00192 2.64283 R10 2.85843 0.00011 0.00130 -0.00591 -0.00461 2.85382 R11 2.05943 0.00056 0.00020 -0.00060 -0.00040 2.05903 R12 2.63883 0.00121 0.00038 -0.00178 -0.00140 2.63743 R13 2.63770 0.00115 0.00041 -0.00188 -0.00146 2.63623 R14 2.85660 -0.00017 0.00150 -0.00648 -0.00498 2.85162 R15 2.05944 0.00055 0.00016 -0.00045 -0.00029 2.05915 R16 2.64307 0.00094 0.00056 -0.00220 -0.00164 2.64143 R17 2.86158 0.00019 0.00121 -0.00542 -0.00421 2.85737 R18 2.07247 0.00075 0.00059 -0.00205 -0.00146 2.07101 R19 2.07350 0.00060 0.00049 -0.00192 -0.00142 2.07208 R20 2.07154 0.00067 0.00073 -0.00270 -0.00197 2.06957 R21 2.07826 0.00057 0.00051 -0.00186 -0.00135 2.07691 R22 2.07320 0.00061 0.00061 -0.00232 -0.00170 2.07149 R23 2.07189 0.00060 0.00064 -0.00245 -0.00181 2.07008 R24 2.07415 0.00051 0.00033 -0.00189 -0.00156 2.07259 R25 2.07048 0.00069 0.00071 -0.00266 -0.00195 2.06853 R26 2.07501 0.00061 0.00059 -0.00227 -0.00167 2.07333 R27 2.68000 0.00305 0.00116 -0.00187 -0.00071 2.67928 R28 2.68057 -0.00007 0.00072 -0.00330 -0.00259 2.67799 R29 2.64286 0.00076 0.00062 -0.00253 -0.00191 2.64095 R30 2.85661 0.00050 0.00112 -0.00399 -0.00287 2.85374 R31 2.06013 0.00062 0.00021 -0.00066 -0.00045 2.05968 R32 2.63963 0.00086 0.00027 -0.00116 -0.00088 2.63875 R33 2.63549 0.00078 0.00033 -0.00131 -0.00098 2.63451 R34 2.85572 -0.00022 0.00145 -0.00615 -0.00470 2.85103 R35 2.05765 0.00061 0.00010 0.00015 0.00025 2.05789 R36 2.63994 0.00078 0.00032 -0.00104 -0.00072 2.63923 R37 2.85623 -0.00041 0.00124 -0.00528 -0.00404 2.85219 R38 2.07279 0.00029 0.00031 -0.00133 -0.00102 2.07176 R39 2.07054 0.00085 0.00083 -0.00295 -0.00212 2.06842 R40 2.06777 0.00055 0.00042 -0.00135 -0.00092 2.06685 R41 2.07473 0.00063 0.00057 -0.00211 -0.00154 2.07319 R42 2.07120 0.00065 0.00061 -0.00217 -0.00156 2.06964 R43 2.07599 0.00067 0.00053 -0.00253 -0.00199 2.07400 R44 2.06728 0.00049 0.00056 -0.00207 -0.00151 2.06577 R45 2.07017 0.00053 0.00064 -0.00225 -0.00161 2.06855 R46 2.07642 0.00069 0.00057 -0.00233 -0.00175 2.07466 R47 2.68067 0.00047 0.00081 -0.00253 -0.00172 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-0.00274 -0.02610 -0.02887 -0.66850 D14 2.53353 0.00192 -0.00294 -0.02804 -0.03101 2.50253 D15 -0.66956 -0.00050 -0.00621 0.04312 0.03693 -0.63263 D16 2.42642 0.00088 -0.00374 0.04219 0.03848 2.46489 D17 1.91414 0.00074 -0.00488 0.02946 0.02456 1.93870 D18 -1.27307 0.00212 -0.00240 0.02854 0.02611 -1.24696 D19 2.59319 0.00535 0.00661 0.08115 0.08775 2.68094 D20 0.04515 0.00433 0.00459 0.09605 0.10065 0.14581 D21 -3.11335 -0.00006 -0.00012 -0.00224 -0.00237 -3.11572 D22 0.00460 -0.00018 -0.00119 -0.00769 -0.00888 -0.00428 D23 -0.00608 0.00008 0.00015 0.00046 0.00060 -0.00547 D24 3.11188 -0.00004 -0.00092 -0.00499 -0.00591 3.10597 D25 3.10754 0.00004 0.00007 0.00356 0.00363 3.11117 D26 -0.02006 0.00004 0.00052 -0.00324 -0.00272 -0.02278 D27 -0.00235 -0.00006 -0.00016 0.00110 0.00093 -0.00142 D28 -3.12996 -0.00007 0.00029 -0.00570 -0.00542 -3.13537 D29 3.13087 -0.00006 -0.00025 -0.00189 -0.00214 3.12874 D30 0.00600 -0.00005 0.00003 -0.00184 -0.00181 0.00419 D31 0.01138 0.00006 0.00075 0.00319 0.00394 0.01532 D32 -3.11349 0.00008 0.00103 0.00324 0.00426 -3.10922 D33 -0.71917 0.00013 -0.00150 0.00921 0.00772 -0.71145 D34 1.35787 0.00006 -0.00106 0.00822 0.00716 1.36503 D35 -2.83234 0.00013 -0.00093 0.00823 0.00731 -2.82503 D36 2.39917 0.00001 -0.00253 0.00382 0.00129 2.40046 D37 -1.80698 -0.00006 -0.00209 0.00283 0.00073 -1.80625 D38 0.28600 0.00001 -0.00196 0.00284 0.00087 0.28688 D39 0.00269 -0.00000 -0.00020 0.00159 0.00139 0.00408 D40 -3.12264 -0.00000 0.00026 -0.00021 0.00006 -3.12259 D41 -3.12210 0.00002 0.00008 0.00165 0.00173 -3.12037 D42 0.03576 0.00002 0.00054 -0.00015 0.00039 0.03615 D43 3.13519 0.00001 0.00014 0.00040 0.00054 3.13573 D44 -0.01160 0.00002 0.00020 -0.00001 0.00020 -0.01141 D45 -0.02271 0.00001 -0.00032 0.00221 0.00188 -0.02083 D46 3.11368 0.00002 -0.00026 0.00180 0.00154 3.11522 D47 1.43826 0.00002 -0.00048 0.00240 0.00193 1.44019 D48 -0.64292 0.00003 -0.00081 0.00360 0.00278 -0.64014 D49 -2.75604 0.00000 -0.00045 0.00220 0.00175 -2.75429 D50 -1.68648 0.00002 -0.00003 0.00064 0.00061 -1.68587 D51 2.51552 0.00002 -0.00036 0.00184 0.00147 2.51699 D52 0.40240 -0.00000 -0.00000 0.00045 0.00044 0.40284 D53 0.01151 0.00001 -0.00003 -0.00130 -0.00132 0.01019 D54 3.13973 0.00001 -0.00046 0.00525 0.00477 -3.13868 D55 -3.13525 0.00002 0.00003 -0.00170 -0.00166 -3.13691 D56 -0.00703 0.00002 -0.00040 0.00485 0.00443 -0.00259 D57 1.19412 0.00004 -0.00014 0.01008 0.00994 1.20406 D58 -2.98418 0.00002 -0.00014 0.00957 0.00943 -2.97475 D59 -0.87866 0.00005 -0.00033 0.00975 0.00942 -0.86925 D60 -1.93366 0.00004 0.00030 0.00338 0.00368 -1.92998 D61 0.17123 0.00002 0.00029 0.00287 0.00316 0.17439 D62 2.27674 0.00005 0.00010 0.00305 0.00315 2.27989 D63 3.09072 0.00122 0.00160 -0.00622 -0.00463 3.08610 D64 -0.04367 0.00061 -0.00095 0.00204 0.00109 -0.04259 D65 -0.00454 -0.00016 -0.00096 -0.00591 -0.00687 -0.01141 D66 -3.13893 -0.00077 -0.00350 0.00234 -0.00116 -3.14009 D67 -3.10308 -0.00142 -0.00156 0.00203 0.00047 -3.10261 D68 0.01542 -0.00114 -0.00166 0.00102 -0.00064 0.01478 D69 -0.00555 0.00006 0.00093 0.00161 0.00256 -0.00299 D70 3.11295 0.00033 0.00083 0.00060 0.00145 3.11441 D71 3.14025 -0.00020 -0.00031 0.00530 0.00498 -3.13795 D72 0.00925 0.00022 0.00043 0.00386 0.00427 0.01352 D73 -0.00816 0.00040 0.00210 -0.00252 -0.00042 -0.00858 D74 -3.13916 0.00083 0.00283 -0.00397 -0.00113 -3.14029 D75 1.35144 0.00061 0.00110 0.00418 0.00529 1.35673 D76 -2.83037 0.00035 0.00138 0.00120 0.00258 -2.82778 D77 -0.72610 0.00023 0.00059 0.00452 0.00511 -0.72099 D78 -1.78301 -0.00001 -0.00142 0.01238 0.01096 -1.77205 D79 0.31837 -0.00027 -0.00114 0.00940 0.00826 0.32663 D80 2.42264 -0.00039 -0.00193 0.01272 0.01079 2.43343 D81 -0.00351 -0.00019 0.00013 0.00264 0.00276 -0.00075 D82 3.12329 -0.00034 -0.00119 0.01061 0.00941 3.13270 D83 -3.13443 0.00025 0.00087 0.00118 0.00205 -3.13239 D84 -0.00763 0.00009 -0.00045 0.00916 0.00870 0.00107 D85 3.12980 -0.00006 -0.00154 0.00486 0.00331 3.13311 D86 -0.00717 0.00008 -0.00014 -0.00729 -0.00743 -0.01460 D87 0.00311 0.00010 -0.00020 -0.00322 -0.00341 -0.00030 D88 -3.13386 0.00024 0.00120 -0.01536 -0.01415 3.13518 D89 0.90055 0.00006 0.00116 -0.00272 -0.00158 0.89898 D90 3.00818 0.00008 0.00105 -0.00275 -0.00171 3.00646 D91 -1.18037 0.00005 0.00058 0.00002 0.00059 -1.17978 D92 -2.25637 -0.00010 -0.00018 0.00546 0.00529 -2.25109 D93 -0.14875 -0.00008 -0.00029 0.00543 0.00515 -0.14360 D94 1.94589 -0.00011 -0.00076 0.00820 0.00745 1.95334 D95 0.01166 -0.00002 -0.00039 0.00520 0.00482 0.01648 D96 -3.10774 -0.00025 -0.00027 0.00610 0.00583 -3.10191 D97 -3.12534 0.00012 0.00100 -0.00686 -0.00585 -3.13120 D98 0.03845 -0.00011 0.00113 -0.00597 -0.00484 0.03361 D99 0.95285 -0.00019 -0.00352 0.00805 0.00453 0.95737 D100 3.05226 -0.00006 -0.00402 0.01253 0.00851 3.06077 D101 -1.12465 0.00014 -0.00400 0.01258 0.00858 -1.11607 D102 -2.21166 0.00008 -0.00361 0.00700 0.00339 -2.20827 D103 -0.11225 0.00021 -0.00411 0.01148 0.00738 -0.10487 D104 1.99403 0.00041 -0.00409 0.01154 0.00745 2.00148 D105 -3.11618 -0.00001 -0.00009 -0.00132 -0.00142 -3.11760 D106 0.00150 -0.00011 -0.00122 -0.00633 -0.00755 -0.00605 D107 -0.00692 0.00009 0.00013 0.00066 0.00078 -0.00614 D108 3.11076 -0.00001 -0.00100 -0.00435 -0.00535 3.10541 D109 3.10975 0.00000 -0.00005 0.00300 0.00295 3.11270 D110 -0.01825 0.00000 0.00041 -0.00355 -0.00315 -0.02140 D111 -0.00198 -0.00007 -0.00024 0.00120 0.00096 -0.00101 D112 -3.12997 -0.00007 0.00022 -0.00535 -0.00514 -3.13511 D113 3.13220 -0.00007 -0.00024 -0.00210 -0.00233 3.12987 D114 0.00676 -0.00005 0.00013 -0.00216 -0.00203 0.00473 D115 0.01294 0.00003 0.00082 0.00256 0.00338 0.01631 D116 -3.11250 0.00005 0.00119 0.00249 0.00368 -3.10882 D117 -0.71356 0.00013 -0.00153 0.00968 0.00815 -0.70541 D118 1.36383 0.00007 -0.00111 0.00879 0.00769 1.37151 D119 -2.82657 0.00011 -0.00095 0.00861 0.00766 -2.81891 D120 2.40452 0.00003 -0.00263 0.00473 0.00210 2.40662 D121 -1.80128 -0.00003 -0.00220 0.00384 0.00163 -1.79965 D122 0.29151 0.00002 -0.00205 0.00365 0.00161 0.29311 D123 0.00250 -0.00001 -0.00028 0.00171 0.00143 0.00393 D124 -3.12243 -0.00001 0.00011 -0.00027 -0.00016 -3.12259 D125 -3.12286 0.00001 0.00008 0.00166 0.00174 -3.12112 D126 0.03539 0.00001 0.00047 -0.00032 0.00015 0.03554 D127 3.13535 0.00002 0.00013 0.00035 0.00048 3.13584 D128 -0.01191 0.00003 0.00019 0.00019 0.00038 -0.01153 D129 -0.02285 0.00002 -0.00026 0.00232 0.00206 -0.02079 D130 3.11307 0.00003 -0.00020 0.00216 0.00196 3.11503 D131 1.70625 -0.00001 -0.00000 -0.00037 -0.00037 1.70587 D132 -0.38235 -0.00000 -0.00007 -0.00011 -0.00017 -0.38253 D133 -2.49526 -0.00002 0.00032 -0.00152 -0.00119 -2.49645 D134 -1.41814 -0.00002 0.00037 -0.00231 -0.00194 -1.42007 D135 2.77645 -0.00001 0.00030 -0.00204 -0.00174 2.77471 D136 0.66355 -0.00003 0.00069 -0.00345 -0.00276 0.66079 D137 0.01172 0.00001 0.00006 -0.00160 -0.00154 0.01018 D138 3.14030 0.00001 -0.00037 0.00471 0.00432 -3.13856 D139 -3.13551 0.00002 0.00012 -0.00177 -0.00164 -3.13715 D140 -0.00692 0.00002 -0.00031 0.00455 0.00422 -0.00270 D141 1.19246 0.00003 -0.00001 0.00888 0.00888 1.20133 D142 -2.98580 0.00001 -0.00002 0.00840 0.00839 -2.97742 D143 -0.88034 0.00003 -0.00022 0.00859 0.00838 -0.87197 D144 -1.93571 0.00003 0.00043 0.00242 0.00285 -1.93286 D145 0.16922 0.00001 0.00042 0.00194 0.00236 0.17158 D146 2.27468 0.00003 0.00022 0.00213 0.00235 2.27703 D147 3.09047 0.00123 0.00151 -0.00675 -0.00525 3.08522 D148 -0.04514 0.00095 -0.00082 0.00545 0.00463 -0.04051 D149 -0.00474 -0.00013 -0.00100 -0.00581 -0.00681 -0.01155 D150 -3.14035 -0.00042 -0.00332 0.00639 0.00307 -3.13728 D151 -3.10284 -0.00135 -0.00148 0.00251 0.00103 -3.10181 D152 0.01502 -0.00084 -0.00143 0.00376 0.00233 0.01736 D153 -0.00534 0.00009 0.00097 0.00147 0.00246 -0.00289 D154 3.11252 0.00060 0.00102 0.00272 0.00376 3.11628 D155 3.13997 -0.00014 -0.00023 0.00622 0.00597 -3.13725 D156 0.00930 0.00016 0.00044 0.00390 0.00432 0.01362 D157 -0.00730 0.00015 0.00197 -0.00535 -0.00338 -0.01067 D158 -3.13796 0.00046 0.00264 -0.00767 -0.00502 3.14020 D159 1.35204 0.00049 0.00108 0.00332 0.00440 1.35645 D160 -2.82977 0.00017 0.00135 0.00019 0.00154 -2.82823 D161 -0.72557 0.00019 0.00058 0.00382 0.00440 -0.72117 D162 -1.78362 0.00020 -0.00122 0.01544 0.01422 -1.76940 D163 0.31776 -0.00013 -0.00095 0.01231 0.01135 0.32911 D164 2.42195 -0.00011 -0.00172 0.01594 0.01422 2.43617 D165 -0.00340 -0.00015 0.00015 0.00249 0.00264 -0.00076 D166 3.12330 -0.00031 -0.00116 0.01061 0.00945 3.13276 D167 -3.13398 0.00015 0.00082 0.00016 0.00098 -3.13300 D168 -0.00728 -0.00000 -0.00048 0.00829 0.00780 0.00052 D169 3.12977 -0.00013 -0.00158 0.00444 0.00286 3.13264 D170 -0.00729 0.00011 -0.00017 -0.00718 -0.00736 -0.01464 D171 0.00319 0.00003 -0.00025 -0.00379 -0.00403 -0.00083 D172 -3.13387 0.00026 0.00116 -0.01542 -0.01425 3.13507 D173 -1.17994 0.00005 0.00055 0.00010 0.00064 -1.17929 D174 3.00859 0.00008 0.00102 -0.00268 -0.00167 3.00692 D175 0.90098 0.00006 0.00113 -0.00268 -0.00156 0.89942 D176 1.94622 -0.00011 -0.00078 0.00844 0.00768 1.95390 D177 -0.14844 -0.00008 -0.00031 0.00566 0.00536 -0.14308 D178 -2.25606 -0.00010 -0.00020 0.00566 0.00548 -2.25058 D179 0.01162 -0.00008 -0.00039 0.00524 0.00486 0.01648 D180 -3.10717 -0.00055 -0.00042 0.00396 0.00355 -3.10362 D181 -3.12547 0.00015 0.00101 -0.00632 -0.00530 -3.13077 D182 0.03893 -0.00031 0.00099 -0.00760 -0.00660 0.03232 D183 0.95267 -0.00015 -0.00348 0.01012 0.00664 0.95932 D184 3.05213 -0.00008 -0.00399 0.01458 0.01059 3.06272 D185 -1.12476 0.00006 -0.00397 0.01441 0.01044 -1.11432 D186 -2.21247 0.00036 -0.00341 0.01132 0.00791 -2.20456 D187 -0.11301 0.00043 -0.00393 0.01578 0.01185 -0.10116 D188 1.99328 0.00057 -0.00391 0.01561 0.01170 2.00499 Item Value Threshold Converged? Maximum Force 0.019127 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.922391 0.001800 NO RMS Displacement 0.241522 0.001200 NO Predicted change in Energy=-5.611003D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 11:28:01 2016, MaxMem= 2147483648 cpu: 16.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.36D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.692677 -0.838764 -0.504373 2 15 0 -1.691930 -0.838908 0.492254 3 6 0 3.364212 -1.540344 -0.217584 4 6 0 3.703325 -2.368278 0.883575 5 6 0 5.021498 -2.817707 1.011284 6 1 0 5.273582 -3.442927 1.867300 7 6 0 6.025997 -2.482948 0.101991 8 6 0 5.674154 -1.659818 -0.967956 9 1 0 6.437498 -1.376146 -1.691961 10 6 0 4.372223 -1.186286 -1.153807 11 6 0 2.727667 -2.771929 1.963296 12 1 0 2.077908 -1.939007 2.255056 13 6 0 7.431457 -3.008499 0.261975 14 1 0 7.521627 -4.023572 -0.149626 15 6 0 4.102676 -0.303067 -2.351128 16 1 0 3.892174 0.731722 -2.054816 17 6 0 1.808027 0.982909 -0.329159 18 6 0 2.633500 1.606878 0.640097 19 6 0 2.711477 3.002110 0.658346 20 1 0 3.351162 3.473077 1.404636 21 6 0 1.996993 3.809053 -0.229457 22 6 0 1.180409 3.172325 -1.162916 23 1 0 0.605093 3.776418 -1.862905 24 6 0 1.075176 1.781908 -1.241731 25 6 0 3.451196 0.838295 1.650622 26 1 0 4.361429 0.423213 1.202157 27 6 0 2.101193 5.312898 -0.168132 28 1 0 3.148583 5.639204 -0.177850 29 6 0 0.203893 1.187607 -2.321409 30 1 0 -0.531583 0.493310 -1.906655 31 6 0 -3.366281 -1.536771 0.212723 32 6 0 -3.712894 -2.359775 -0.888289 33 6 0 -5.033239 -2.808550 -1.008307 34 1 0 -5.291729 -3.431349 -1.864081 35 6 0 -6.030758 -2.476877 -0.092098 36 6 0 -5.671264 -1.656775 0.979248 37 1 0 -6.429158 -1.374913 1.709805 38 6 0 -4.368803 -1.185090 1.157532 39 6 0 -2.746133 -2.760677 -1.977036 40 1 0 -2.093671 -1.929253 -2.266904 41 6 0 -7.439047 -2.998464 -0.239230 42 1 0 -7.600395 -3.880550 0.396152 43 6 0 -4.089558 -0.306012 2.355747 44 1 0 -3.877398 0.728885 2.061000 45 6 0 -1.806088 0.983534 0.324513 46 6 0 -2.658213 1.612168 -0.618327 47 6 0 -2.732869 3.007624 -0.630799 48 1 0 -3.393582 3.482218 -1.356177 49 6 0 -1.990098 3.810345 0.237364 50 6 0 -1.147860 3.169087 1.144593 51 1 0 -0.550037 3.769942 1.828321 52 6 0 -1.044127 1.778189 1.216917 53 6 0 -3.510421 0.848254 -1.603664 54 1 0 -4.408107 0.436879 -1.127376 55 6 0 -2.092062 5.314599 0.182859 56 1 0 -1.669721 5.705482 -0.751687 57 6 0 -0.140899 1.179056 2.267458 58 1 0 0.581922 0.486425 1.828137 59 14 0 -0.002397 -2.170944 -0.016486 60 1 0 -1.552656 5.779388 1.015014 61 1 0 -3.137810 5.643591 0.224999 62 1 0 -4.948863 -0.299704 3.033788 63 1 0 -3.209444 -0.659726 2.907135 64 1 0 -7.646463 -3.294651 -1.273228 65 1 0 -8.175812 -2.244448 0.061292 66 1 0 -2.084581 -3.573299 -1.654080 67 1 0 -3.292471 -3.104775 -2.861660 68 1 0 -0.332786 1.976144 -2.858438 69 1 0 0.805497 0.617211 -3.041150 70 1 0 1.588379 5.781115 -1.015050 71 1 0 1.651811 5.702691 0.754177 72 1 0 3.745071 1.494549 2.475864 73 1 0 2.894238 -0.008738 2.061206 74 1 0 0.411723 1.965303 2.791569 75 1 0 -0.720724 0.605693 3.002510 76 1 0 -3.826971 1.506676 -2.418728 77 1 0 -2.970683 -0.000960 -2.032189 78 1 0 2.063644 -3.578311 1.629942 79 1 0 3.266447 -3.125497 2.848790 80 1 0 4.965879 -0.297639 -3.024216 81 1 0 3.224578 -0.652479 -2.908457 82 1 0 7.717083 -3.061784 1.318953 83 1 0 8.154892 -2.374936 -0.262648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1230461 0.0634928 0.0482476 Leave Link 202 at Mon Jul 4 11:28:01 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5213.1005534846 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1948940309 Hartrees. Nuclear repulsion after empirical dispersion term = 5212.9056594537 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 11:28:01 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.04D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.08D-06 EigRej= 9.91D-07 NDBF= 5165 NBFD= 5165 NRank= 5117 NBFDU= 5117 S*AI*S= 14.1459213900 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1098 1115 1115 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 11:32:24 2016, MaxMem= 2147483648 cpu: 2028.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 11:32:24 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000641 0.000310 0.000530 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.59202584296 Leave Link 401 at Mon Jul 4 11:32:39 2016, MaxMem= 2147483648 cpu: 116.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.86398452283 DIIS: error= 6.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.86398452283 IErMin= 1 ErrMin= 6.07D-03 ErrMax= 6.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-02 BMatP= 4.61D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.454 Goal= None Shift= 0.000 GapD= 0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.61D-04 MaxDP=1.88D-02 OVMax= 3.62D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.61D-04 CP: 9.97D-01 E= -2369.92702366164 Delta-E= -0.063039138806 Rises=F Damp=F DIIS: error= 5.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92702366164 IErMin= 2 ErrMin= 5.91D-04 ErrMax= 5.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 4.61D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03 Coeff-Com: 0.164D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.163D-01 0.984D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=7.95D-03 DE=-6.30D-02 OVMax= 2.90D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.16D-05 CP: 9.96D-01 9.74D-01 E= -2369.92338117248 Delta-E= 0.003642489154 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92702366164 IErMin= 2 ErrMin= 5.91D-04 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-03 BMatP= 6.80D-04 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: -0.622D-03 0.706D+00 0.295D+00 Coeff-En: 0.000D+00 0.792D+00 0.208D+00 Coeff: -0.135D-03 0.774D+00 0.226D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=5.44D-03 DE= 3.64D-03 OVMax= 2.06D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.62D-05 CP: 9.96D-01 9.88D-01 4.53D-01 E= -2369.92762311727 Delta-E= -0.004241944786 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92762311727 IErMin= 4 ErrMin= 3.32D-04 ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 6.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: -0.125D-02 0.436D+00 0.999D-01 0.465D+00 Coeff-En: 0.000D+00 0.231D+00 0.000D+00 0.769D+00 Coeff: -0.124D-02 0.435D+00 0.995D-01 0.466D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=8.68D-04 DE=-4.24D-03 OVMax= 3.86D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.22D-06 CP: 9.96D-01 9.93D-01 3.25D-01 6.81D-01 E= -2369.92779985432 Delta-E= -0.000176737050 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92779985432 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.708D-03 0.210D+00 0.271D-01 0.345D+00 0.419D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.396D-01 0.960D+00 Coeff: -0.707D-03 0.209D+00 0.271D-01 0.344D+00 0.420D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=3.67D-04 DE=-1.77D-04 OVMax= 1.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2369.92760299971 Delta-E= 0.000196854611 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92760299971 IErMin= 1 ErrMin= 6.28D-05 ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-06 BMatP= 9.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=3.67D-04 DE= 1.97D-04 OVMax= 2.39D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 E= -2369.92758045753 Delta-E= 0.000022542178 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92760299971 IErMin= 1 ErrMin= 6.28D-05 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 9.51D-06 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: 0.668D+00 0.332D+00 Coeff-En: 0.750D+00 0.250D+00 Coeff: 0.716D+00 0.284D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=6.28D-04 DE= 2.25D-05 OVMax= 2.17D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 9.68D-01 E= -2369.92761261078 Delta-E= -0.000032153253 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92761261078 IErMin= 3 ErrMin= 4.74D-05 ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 9.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-01 0.194D+00 0.726D+00 Coeff: 0.795D-01 0.194D+00 0.726D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.24D-04 DE=-3.22D-05 OVMax= 8.53D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 9.88D-01 8.25D-01 E= -2369.92761283285 Delta-E= -0.000000222073 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92761283285 IErMin= 4 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.119D+00 0.557D+00 0.327D+00 Coeff: -0.294D-02 0.119D+00 0.557D+00 0.327D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.90D-04 DE=-2.22D-07 OVMax= 5.59D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.56D-07 CP: 1.00D+00 9.94D-01 8.73D-01 3.58D-01 E= -2369.92761474902 Delta-E= -0.000001916164 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92761474902 IErMin= 5 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-02 0.710D-01 0.343D+00 0.240D+00 0.354D+00 Coeff: -0.876D-02 0.710D-01 0.343D+00 0.240D+00 0.354D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=4.57D-05 DE=-1.92D-06 OVMax= 1.69D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 9.95D-01 8.54D-01 4.16D-01 6.04D-01 E= -2369.92761488539 Delta-E= -0.000000136375 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92761488539 IErMin= 6 ErrMin= 2.93D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.378D-01 0.182D+00 0.134D+00 0.249D+00 0.403D+00 Coeff: -0.571D-02 0.378D-01 0.182D+00 0.134D+00 0.249D+00 0.403D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.75D-05 DE=-1.36D-07 OVMax= 4.83D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.80D-08 CP: 1.00D+00 9.95D-01 8.57D-01 4.06D-01 6.03D-01 CP: 7.44D-01 E= -2369.92761489389 Delta-E= -0.000000008496 Rises=F Damp=F DIIS: error= 9.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92761489389 IErMin= 7 ErrMin= 9.95D-07 ErrMax= 9.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 9.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02 0.156D-01 0.742D-01 0.568D-01 0.124D+00 0.321D+00 Coeff-Com: 0.410D+00 Coeff: -0.265D-02 0.156D-01 0.742D-01 0.568D-01 0.124D+00 0.321D+00 Coeff: 0.410D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=9.48D-06 DE=-8.50D-09 OVMax= 2.04D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 9.95D-01 8.57D-01 4.07D-01 6.14D-01 CP: 7.80D-01 5.12D-01 E= -2369.92761489642 Delta-E= -0.000000002534 Rises=F Damp=F DIIS: error= 4.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92761489642 IErMin= 8 ErrMin= 4.65D-07 ErrMax= 4.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-03 0.493D-02 0.228D-01 0.184D-01 0.482D-01 0.166D+00 Coeff-Com: 0.307D+00 0.434D+00 Coeff: -0.936D-03 0.493D-02 0.228D-01 0.184D-01 0.482D-01 0.166D+00 Coeff: 0.307D+00 0.434D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.98D-06 DE=-2.53D-09 OVMax= 5.55D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 9.95D-01 8.57D-01 4.06D-01 6.12D-01 CP: 7.73D-01 5.82D-01 7.68D-01 E= -2369.92761489667 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92761489667 IErMin= 9 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03 0.144D-02 0.640D-02 0.557D-02 0.173D-01 0.738D-01 Coeff-Com: 0.164D+00 0.312D+00 0.420D+00 Coeff: -0.318D-03 0.144D-02 0.640D-02 0.557D-02 0.173D-01 0.738D-01 Coeff: 0.164D+00 0.312D+00 0.420D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=5.97D-07 DE=-2.50D-10 OVMax= 2.33D-06 SCF Done: E(RB97D) = -2369.92761490 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0031 KE= 2.362713376340D+03 PE=-1.598551730400D+04 EE= 6.039970653312D+03 Leave Link 502 at Mon Jul 4 11:37:33 2016, MaxMem= 2147483648 cpu: 2318.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 11:37:34 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 11:37:34 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 11:38:48 2016, MaxMem= 2147483648 cpu: 476.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 3.82629031D-03 7.68116707D-01 9.53452910D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000934243 0.000078614 0.000651866 2 15 -0.000942677 0.000052793 -0.000621919 3 6 0.001532016 -0.000594908 0.000787007 4 6 -0.000078799 -0.000172033 0.000773336 5 6 -0.000546065 -0.001898912 -0.001722605 6 1 -0.000147171 -0.000564140 -0.000598300 7 6 0.001184272 0.000396870 0.000091753 8 6 -0.002346968 0.000907901 0.001369304 9 1 -0.000567124 0.000309973 0.000423810 10 6 0.000764308 -0.000397417 0.000023366 11 6 0.000621644 -0.000122513 0.000044345 12 1 0.000880028 0.000474396 -0.000218063 13 6 -0.000113328 -0.000145631 0.000028223 14 1 0.000154460 -0.000867055 0.000682891 15 6 0.000686552 0.000364119 0.000146686 16 1 0.000473354 0.000881287 -0.001050555 17 6 -0.000162056 -0.000894505 0.003499967 18 6 -0.002061508 0.000875130 0.001266613 19 6 -0.000948136 0.000449481 -0.002514522 20 1 -0.000510812 0.000182574 -0.000720729 21 6 0.000500327 -0.001259823 0.001483331 22 6 0.000191096 0.002514026 0.001986628 23 1 0.000441506 0.000272754 0.000307468 24 6 -0.000268684 0.000067117 0.000268056 25 6 0.000686175 0.000652629 -0.000954970 26 1 -0.000703310 0.000061102 0.000167970 27 6 0.000295151 -0.000000536 0.000128928 28 1 -0.001215471 0.000175957 -0.000090704 29 6 -0.000394006 -0.000945718 0.001080188 30 1 0.000878236 -0.000366635 0.000010752 31 6 -0.001689133 -0.001263627 -0.000849845 32 6 0.000135061 -0.000709373 -0.000818146 33 6 0.000315276 -0.001279318 0.002294141 34 1 0.000134425 -0.000336778 0.000744151 35 6 -0.001111186 0.000533116 -0.000353667 36 6 0.002387468 0.000252661 -0.001473105 37 1 0.000569184 0.000131020 -0.000508615 38 6 -0.000955075 -0.000493969 0.000068728 39 6 -0.000549885 -0.000061105 0.000022312 40 1 -0.000831491 0.000808721 -0.000035133 41 6 0.000157250 -0.000115728 -0.000069647 42 1 -0.000148487 -0.000972511 -0.000541479 43 6 -0.000658856 0.000356594 -0.000272261 44 1 -0.000401281 0.001195109 0.000708544 45 6 -0.000831057 -0.001994335 -0.002032917 46 6 0.001300411 0.000057471 -0.000966445 47 6 0.001056776 0.001311660 0.002234812 48 1 0.000550108 0.000368810 0.000614586 49 6 -0.000762595 -0.001612303 -0.001096941 50 6 -0.000102926 0.001689734 -0.002621269 51 1 -0.000430818 0.000148379 -0.000306362 52 6 0.000082736 0.000025561 -0.000576317 53 6 -0.000679155 0.001247001 0.001149398 54 1 0.000751431 0.000147933 -0.000062513 55 6 -0.000304055 -0.000000504 -0.000098195 56 1 -0.000985845 0.000734854 0.001316648 57 6 0.001115550 -0.001661576 -0.001207742 58 1 0.000157338 -0.000358004 -0.000711004 59 14 -0.000043379 -0.000829930 0.000093553 60 1 -0.000571519 0.000125274 -0.000944423 61 1 0.001231182 0.000128702 0.000002251 62 1 0.001144385 -0.000182001 -0.000665792 63 1 -0.000998626 -0.000605777 -0.000429999 64 1 0.000032777 -0.000019476 0.001244158 65 1 0.000707134 0.000877023 -0.000399515 66 1 -0.000608552 -0.000993610 -0.000600066 67 1 0.000585681 -0.000151118 0.001180064 68 1 0.000671937 0.000650129 0.000152583 69 1 -0.001616793 -0.000427714 0.000660649 70 1 0.000606772 0.000397903 0.000876621 71 1 0.001024347 0.000211324 -0.001482355 72 1 -0.000153521 0.000937633 -0.001393876 73 1 0.000989432 0.000398613 -0.000228719 74 1 -0.000609316 0.000435111 -0.000253577 75 1 0.001823032 -0.000724888 -0.000618385 76 1 0.000280218 0.001424005 0.001005351 77 1 -0.000941195 0.000527479 0.000224467 78 1 0.000542279 -0.000784468 0.000898157 79 1 -0.000594024 -0.000502889 -0.001072549 80 1 -0.001147676 0.000114680 0.000685415 81 1 0.000953583 -0.000467241 0.000632441 82 1 -0.000096282 -0.000121997 -0.001221329 83 1 -0.000700297 0.000946842 0.000373034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499967 RMS 0.000907110 Leave Link 716 at Mon Jul 4 11:38:48 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025435900 RMS 0.002870262 Search for a local minimum. Step number 10 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28703D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 DE= 4.07D-03 DEPred=-5.61D-04 R=-7.25D+00 Trust test=-7.25D+00 RLast= 2.24D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92934. Iteration 1 RMS(Cart)= 0.21123396 RMS(Int)= 0.00207714 Iteration 2 RMS(Cart)= 0.01519130 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00003552 RMS(Int)= 0.00000050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ITry= 1 IFail=0 DXMaxC= 8.58D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46830 -0.00064 -0.00216 0.00000 -0.00216 3.46614 R2 3.46521 0.00267 -0.00083 0.00000 -0.00083 3.46439 R3 4.17711 0.00110 -0.00939 0.00000 -0.00939 4.16772 R4 3.46836 -0.00069 -0.00219 0.00000 -0.00219 3.46616 R5 3.46519 0.00254 -0.00073 0.00000 -0.00073 3.46447 R6 4.17782 0.00078 -0.00935 0.00000 -0.00935 4.16847 R7 2.68116 0.00130 0.00161 0.00000 0.00161 2.68277 R8 2.68445 0.00032 0.00105 0.00000 0.00105 2.68550 R9 2.64283 0.00159 0.00178 0.00000 0.00178 2.64462 R10 2.85382 0.00156 0.00428 0.00000 0.00428 2.85811 R11 2.05903 0.00083 0.00037 0.00000 0.00037 2.05940 R12 2.63743 0.00218 0.00130 0.00000 0.00130 2.63873 R13 2.63623 0.00208 0.00136 0.00000 0.00136 2.63759 R14 2.85162 0.00078 0.00463 0.00000 0.00463 2.85625 R15 2.05915 0.00078 0.00027 0.00000 0.00027 2.05942 R16 2.64143 0.00177 0.00153 0.00000 0.00153 2.64295 R17 2.85737 0.00107 0.00391 0.00000 0.00391 2.86128 R18 2.07101 0.00096 0.00136 0.00000 0.00136 2.07237 R19 2.07208 0.00126 0.00132 0.00000 0.00132 2.07340 R20 2.06957 0.00132 0.00183 0.00000 0.00183 2.07140 R21 2.07691 0.00107 0.00126 0.00000 0.00126 2.07816 R22 2.07149 0.00121 0.00158 0.00000 0.00158 2.07307 R23 2.07008 0.00122 0.00168 0.00000 0.00168 2.07176 R24 2.07259 0.00132 0.00145 0.00000 0.00145 2.07404 R25 2.06853 0.00134 0.00181 0.00000 0.00181 2.07035 R26 2.07333 0.00122 0.00156 0.00000 0.00156 2.07489 R27 2.67928 0.00431 0.00066 0.00000 0.00066 2.67995 R28 2.67799 0.00208 0.00240 0.00000 0.00240 2.68039 R29 2.64095 0.00201 0.00178 0.00000 0.00178 2.64272 R30 2.85374 -0.00019 0.00266 0.00000 0.00266 2.85640 R31 2.05968 0.00089 0.00042 0.00000 0.00042 2.06010 R32 2.63875 0.00242 0.00082 0.00000 0.00082 2.63957 R33 2.63451 0.00016 0.00091 0.00000 0.00091 2.63542 R34 2.85103 0.00086 0.00436 0.00000 0.00436 2.85539 R35 2.05789 0.00058 -0.00023 0.00000 -0.00023 2.05766 R36 2.63923 0.00079 0.00067 0.00000 0.00067 2.63989 R37 2.85219 0.00161 0.00375 0.00000 0.00375 2.85595 R38 2.07176 0.00066 0.00095 0.00000 0.00095 2.07271 R39 2.06842 0.00167 0.00197 0.00000 0.00197 2.07039 R40 2.06685 0.00022 0.00086 0.00000 0.00086 2.06771 R41 2.07319 0.00121 0.00143 0.00000 0.00143 2.07462 R42 2.06964 0.00111 0.00145 0.00000 0.00145 2.07109 R43 2.07400 0.00180 0.00185 0.00000 0.00185 2.07585 R44 2.06577 0.00085 0.00140 0.00000 0.00140 2.06717 R45 2.06855 0.00089 0.00150 0.00000 0.00150 2.07005 R46 2.07466 0.00160 0.00163 0.00000 0.00163 2.07629 R47 2.67895 0.00110 0.00160 0.00000 0.00160 2.68055 R48 2.68673 0.00017 0.00103 0.00000 0.00103 2.68777 R49 2.64502 0.00149 0.00175 0.00000 0.00175 2.64677 R50 2.85387 0.00141 0.00427 0.00000 0.00427 2.85815 R51 2.05889 0.00082 0.00034 0.00000 0.00034 2.05923 R52 2.63513 0.00225 0.00137 0.00000 0.00137 2.63650 R53 2.63858 0.00204 0.00129 0.00000 0.00129 2.63987 R54 2.85153 0.00081 0.00466 0.00000 0.00466 2.85619 R55 2.05934 0.00078 0.00030 0.00000 0.00030 2.05963 R56 2.63932 0.00180 0.00155 0.00000 0.00155 2.64087 R57 2.85747 0.00105 0.00389 0.00000 0.00389 2.86136 R58 2.07095 0.00113 0.00140 0.00000 0.00140 2.07235 R59 2.07208 0.00126 0.00133 0.00000 0.00133 2.07341 R60 2.06962 0.00132 0.00182 0.00000 0.00182 2.07144 R61 2.07682 0.00108 0.00124 0.00000 0.00124 2.07807 R62 2.07001 0.00123 0.00170 0.00000 0.00170 2.07171 R63 2.07154 0.00118 0.00156 0.00000 0.00156 2.07309 R64 2.07259 0.00131 0.00143 0.00000 0.00143 2.07402 R65 2.06853 0.00133 0.00181 0.00000 0.00181 2.07034 R66 2.07332 0.00123 0.00155 0.00000 0.00155 2.07487 R67 2.67931 0.00503 0.00065 0.00000 0.00065 2.67996 R68 2.67811 0.00198 0.00229 0.00000 0.00229 2.68040 R69 2.64091 0.00233 0.00182 0.00000 0.00182 2.64273 R70 2.85387 0.00012 0.00257 0.00000 0.00257 2.85644 R71 2.05968 0.00089 0.00042 0.00000 0.00042 2.06010 R72 2.63871 0.00255 0.00085 0.00000 0.00085 2.63956 R73 2.63455 -0.00005 0.00088 0.00000 0.00088 2.63543 R74 2.85101 0.00088 0.00438 0.00000 0.00438 2.85539 R75 2.05790 0.00051 -0.00023 0.00000 -0.00023 2.05767 R76 2.63926 0.00053 0.00063 0.00000 0.00063 2.63989 R77 2.85243 0.00158 0.00354 0.00000 0.00354 2.85597 R78 2.07175 0.00058 0.00096 0.00000 0.00096 2.07270 R79 2.06841 0.00174 0.00198 0.00000 0.00198 2.07039 R80 2.06674 0.00025 0.00098 0.00000 0.00098 2.06772 R81 2.07400 0.00178 0.00185 0.00000 0.00185 2.07586 R82 2.06963 0.00109 0.00145 0.00000 0.00145 2.07109 R83 2.07319 0.00122 0.00143 0.00000 0.00143 2.07463 R84 2.06596 -0.00024 0.00124 0.00000 0.00124 2.06720 R85 2.06860 0.00071 0.00146 0.00000 0.00146 2.07006 R86 2.07461 0.00180 0.00167 0.00000 0.00167 2.07628 A1 1.88339 0.00782 0.00514 0.00000 0.00514 1.88853 A2 2.01921 -0.00714 0.00555 0.00000 0.00555 2.02476 A3 2.24704 0.00260 -0.00556 0.00000 -0.00556 2.24148 A4 1.88301 0.01191 0.00556 0.00000 0.00556 1.88857 A5 2.01865 -0.00876 0.00506 0.00000 0.00506 2.02371 A6 2.24636 -0.00033 -0.00595 0.00000 -0.00595 2.24041 A7 2.16762 0.00075 0.00138 0.00000 0.00138 2.16900 A8 2.03533 -0.00176 -0.00116 0.00000 -0.00116 2.03416 A9 2.07984 0.00102 -0.00028 0.00000 -0.00028 2.07956 A10 2.07565 -0.00016 0.00114 0.00000 0.00114 2.07679 A11 2.16090 -0.00043 -0.00087 0.00000 -0.00087 2.16003 A12 2.04626 0.00059 -0.00013 0.00000 -0.00013 2.04613 A13 2.06486 0.00056 0.00244 0.00000 0.00244 2.06730 A14 2.14337 -0.00116 -0.00378 0.00000 -0.00378 2.13959 A15 2.07483 0.00061 0.00135 0.00000 0.00135 2.07618 A16 2.04844 0.00146 0.00535 0.00000 0.00535 2.05380 A17 2.11499 -0.00068 -0.00286 0.00000 -0.00286 2.11213 A18 2.11966 -0.00078 -0.00251 0.00000 -0.00251 2.11714 A19 2.07890 0.00072 0.00182 0.00000 0.00182 2.08072 A20 2.13742 -0.00142 -0.00451 0.00000 -0.00451 2.13290 A21 2.06685 0.00070 0.00269 0.00000 0.00269 2.06955 A22 2.08159 0.00025 0.00208 0.00000 0.00208 2.08366 A23 2.14238 -0.00171 -0.00382 0.00000 -0.00382 2.13856 A24 2.05919 0.00145 0.00169 0.00000 0.00169 2.06088 A25 1.95005 0.00039 -0.00130 0.00000 -0.00130 1.94875 A26 1.95029 -0.00066 -0.00260 0.00000 -0.00260 1.94768 A27 1.92467 0.00009 -0.00117 0.00000 -0.00117 1.92350 A28 1.85544 -0.00002 0.00248 0.00000 0.00248 1.85793 A29 1.89841 -0.00003 0.00102 0.00000 0.00102 1.89944 A30 1.88211 0.00023 0.00187 0.00000 0.00187 1.88398 A31 1.93732 -0.00038 -0.00266 0.00000 -0.00266 1.93465 A32 1.94104 -0.00015 -0.00125 0.00000 -0.00125 1.93978 A33 1.94216 -0.00014 -0.00113 0.00000 -0.00113 1.94103 A34 1.87008 0.00030 0.00268 0.00000 0.00268 1.87276 A35 1.87615 0.00027 0.00213 0.00000 0.00213 1.87828 A36 1.89423 0.00014 0.00053 0.00000 0.00053 1.89476 A37 1.95130 -0.00080 -0.00431 0.00000 -0.00431 1.94699 A38 1.92755 0.00013 -0.00087 0.00000 -0.00087 1.92668 A39 1.93787 -0.00017 -0.00162 0.00000 -0.00162 1.93626 A40 1.88894 0.00040 0.00312 0.00000 0.00312 1.89206 A41 1.85887 0.00032 0.00270 0.00000 0.00271 1.86157 A42 1.89690 0.00015 0.00131 0.00000 0.00131 1.89822 A43 2.14022 0.01305 0.00117 0.00000 0.00117 2.14139 A44 2.05562 -0.01162 -0.00026 0.00000 -0.00026 2.05536 A45 2.08654 -0.00145 -0.00099 0.00000 -0.00099 2.08555 A46 2.07234 -0.00070 0.00146 0.00000 0.00146 2.07380 A47 2.15163 0.00409 -0.00176 0.00000 -0.00176 2.14988 A48 2.05914 -0.00337 0.00034 0.00000 0.00034 2.05948 A49 2.06358 -0.00014 0.00232 0.00000 0.00232 2.06590 A50 2.14134 0.00005 -0.00382 0.00000 -0.00382 2.13752 A51 2.07822 0.00009 0.00149 0.00000 0.00149 2.07972 A52 2.05046 0.00129 0.00573 0.00000 0.00573 2.05619 A53 2.11162 -0.00036 -0.00468 0.00000 -0.00468 2.10694 A54 2.12107 -0.00093 -0.00111 0.00000 -0.00111 2.11996 A55 2.07885 0.00087 0.00227 0.00000 0.00227 2.08112 A56 2.13722 -0.00151 -0.00491 0.00000 -0.00491 2.13231 A57 2.06710 0.00065 0.00264 0.00000 0.00264 2.06975 A58 2.07831 0.00233 0.00262 0.00000 0.00262 2.08093 A59 2.13788 -0.00240 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1.89790 0.00050 0.00262 0.00000 0.00262 1.90052 A79 2.16769 0.00066 0.00142 0.00000 0.00142 2.16911 A80 2.03533 -0.00168 -0.00120 0.00000 -0.00120 2.03413 A81 2.07980 0.00103 -0.00028 0.00000 -0.00028 2.07952 A82 2.07530 -0.00005 0.00125 0.00000 0.00125 2.07655 A83 2.16217 -0.00076 -0.00106 0.00000 -0.00106 2.16111 A84 2.04534 0.00081 -0.00006 0.00000 -0.00006 2.04528 A85 2.06512 0.00061 0.00253 0.00000 0.00253 2.06765 A86 2.14385 -0.00124 -0.00390 0.00000 -0.00390 2.13995 A87 2.07410 0.00063 0.00137 0.00000 0.00137 2.07548 A88 2.04841 0.00143 0.00535 0.00000 0.00535 2.05376 A89 2.11922 -0.00070 -0.00242 0.00000 -0.00242 2.11680 A90 2.11545 -0.00074 -0.00295 0.00000 -0.00295 2.11250 A91 2.07972 0.00073 0.00180 0.00000 0.00180 2.08152 A92 2.13697 -0.00140 -0.00440 0.00000 -0.00440 2.13257 A93 2.06649 0.00068 0.00260 0.00000 0.00260 2.06908 A94 2.08197 0.00023 0.00197 0.00000 0.00197 2.08394 A95 2.14144 -0.00170 -0.00367 0.00000 -0.00367 2.13777 A96 2.05975 0.00147 0.00165 0.00000 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D163 0.32911 -0.00079 -0.01055 0.00000 -0.01055 0.31856 D164 2.43617 -0.00150 -0.01321 0.00000 -0.01321 2.42296 D165 -0.00076 -0.00050 -0.00245 0.00000 -0.00245 -0.00321 D166 3.13276 -0.00051 -0.00879 0.00000 -0.00879 3.12397 D167 -3.13300 -0.00002 -0.00091 0.00000 -0.00091 -3.13391 D168 0.00052 -0.00003 -0.00725 0.00000 -0.00725 -0.00673 D169 3.13264 0.00077 -0.00266 0.00000 -0.00266 3.12998 D170 -0.01464 0.00068 0.00684 0.00000 0.00684 -0.00781 D171 -0.00083 0.00077 0.00374 0.00000 0.00374 0.00291 D172 3.13507 0.00069 0.01324 0.00000 0.01324 -3.13487 D173 -1.17929 -0.00014 -0.00060 0.00000 -0.00060 -1.17989 D174 3.00692 0.00000 0.00156 0.00000 0.00156 3.00847 D175 0.89942 -0.00002 0.00145 0.00000 0.00145 0.90087 D176 1.95390 -0.00014 -0.00714 0.00000 -0.00714 1.94676 D177 -0.14308 0.00000 -0.00498 0.00000 -0.00498 -0.14806 D178 -2.25058 -0.00002 -0.00509 0.00000 -0.00509 -2.25567 D179 0.01648 0.00011 -0.00451 0.00000 -0.00452 0.01196 D180 -3.10362 0.00192 -0.00330 0.00000 -0.00330 -3.10692 D181 -3.13077 0.00003 0.00492 0.00000 0.00492 -3.12585 D182 0.03232 0.00183 0.00614 0.00000 0.00614 0.03846 D183 0.95932 0.00038 -0.00618 0.00000 -0.00618 0.95314 D184 3.06272 0.00091 -0.00984 0.00000 -0.00984 3.05288 D185 -1.11432 0.00054 -0.00970 0.00000 -0.00970 -1.12402 D186 -2.20456 -0.00141 -0.00735 0.00000 -0.00735 -2.21191 D187 -0.10116 -0.00088 -0.01102 0.00000 -0.01102 -0.11217 D188 2.00499 -0.00125 -0.01087 0.00000 -0.01087 1.99411 Item Value Threshold Converged? Maximum Force 0.025436 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.857539 0.001800 NO RMS Displacement 0.224380 0.001200 NO Predicted change in Energy=-8.492649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 11:38:50 2016, MaxMem= 2147483648 cpu: 14.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.16D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.658439 -0.901150 -0.533601 2 15 0 -1.660165 -0.900394 0.541890 3 6 0 3.348568 -1.528305 -0.195325 4 6 0 3.699420 -2.310737 0.936110 5 6 0 5.032517 -2.702641 1.102787 6 1 0 5.293877 -3.294368 1.979823 7 6 0 6.038767 -2.348752 0.201654 8 6 0 5.678457 -1.570500 -0.899542 9 1 0 6.444941 -1.274806 -1.615591 10 6 0 4.360487 -1.158872 -1.122190 11 6 0 2.715785 -2.730137 2.005717 12 1 0 2.027218 -1.916540 2.263748 13 6 0 7.463237 -2.812069 0.403502 14 1 0 7.599965 -3.834514 0.022332 15 6 0 4.074611 -0.314754 -2.346246 16 1 0 3.809596 0.714707 -2.073199 17 6 0 1.703824 0.930462 -0.470131 18 6 0 2.490977 1.645127 0.468402 19 6 0 2.513217 3.041970 0.404765 20 1 0 3.120023 3.583929 1.130374 21 6 0 1.780139 3.761284 -0.541931 22 6 0 1.006613 3.040032 -1.450979 23 1 0 0.417314 3.577714 -2.192099 24 6 0 0.956761 1.643979 -1.442064 25 6 0 3.321006 0.970118 1.536194 26 1 0 4.249944 0.558007 1.123544 27 6 0 1.815542 5.271762 -0.560507 28 1 0 2.848532 5.643398 -0.569423 29 6 0 0.125802 0.946756 -2.494404 30 1 0 -0.586263 0.249021 -2.044134 31 6 0 -3.348631 -1.527752 0.195707 32 6 0 -3.693500 -2.311477 -0.935196 33 6 0 -5.026392 -2.706255 -1.106244 34 1 0 -5.283727 -3.300486 -1.982660 35 6 0 -6.036071 -2.352907 -0.210580 36 6 0 -5.681261 -1.571494 0.891690 37 1 0 -6.450607 -1.275587 1.604749 38 6 0 -4.365761 -1.158042 1.118590 39 6 0 -2.706339 -2.730754 -2.001627 40 1 0 -2.014702 -1.918246 -2.254791 41 6 0 -7.460722 -2.816049 -0.411305 42 1 0 -7.672952 -3.704518 0.200944 43 6 0 -4.084920 -0.311854 2.342435 44 1 0 -3.818084 0.716943 2.068702 45 6 0 -1.704388 0.931116 0.473586 46 6 0 -2.482513 1.643969 -0.473822 47 6 0 -2.505031 3.040950 -0.413350 48 1 0 -3.104697 3.581511 -1.145909 49 6 0 -1.780688 3.762116 0.538635 50 6 0 -1.015760 3.042637 1.456334 51 1 0 -0.433261 3.581779 2.201759 52 6 0 -0.966149 1.646558 1.450839 53 6 0 -3.301734 0.966983 -1.548712 54 1 0 -4.234833 0.555621 -1.144808 55 6 0 -1.815956 5.272640 0.553667 56 1 0 -1.320152 5.685288 -0.335485 57 6 0 -0.145556 0.951347 2.512620 58 1 0 0.570330 0.252137 2.070738 59 14 0 -0.000104 -2.250765 0.006624 60 1 0 -1.306937 5.672232 1.438190 61 1 0 -2.848913 5.644475 0.552565 62 1 0 -4.965003 -0.279328 2.994112 63 1 0 -3.238006 -0.715571 2.912782 64 1 0 -7.646904 -3.082115 -1.458404 65 1 0 -8.175859 -2.038115 -0.116552 66 1 0 -2.087414 -3.573951 -1.670268 67 1 0 -3.237913 -3.038575 -2.909502 68 1 0 -0.437563 1.678875 -3.083112 69 1 0 0.764874 0.362436 -3.170686 70 1 0 1.298709 5.669559 -1.441300 71 1 0 1.327759 5.686401 0.332146 72 1 0 3.580304 1.688309 2.321884 73 1 0 2.782890 0.133513 1.992005 74 1 0 0.412631 1.684538 3.104918 75 1 0 -0.791293 0.368944 3.184199 76 1 0 -3.553036 1.683766 -2.338281 77 1 0 -2.759020 0.129568 -1.997538 78 1 0 2.093285 -3.570792 1.674607 79 1 0 3.250325 -3.041589 2.910583 80 1 0 4.951748 -0.283852 -3.001967 81 1 0 3.224873 -0.719053 -2.911983 82 1 0 7.728883 -2.822417 1.467827 83 1 0 8.170322 -2.163079 -0.126384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246090 0.0642078 0.0496184 Leave Link 202 at Mon Jul 4 11:38:50 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5236.7328785893 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1960045259 Hartrees. Nuclear repulsion after empirical dispersion term = 5236.5368740633 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 11:38:50 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.99D-07 NDBF= 5165 NBFD= 5165 NRank= 5118 NBFDU= 5118 S*AI*S= 14.0918644431 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1086 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 11:47:25 2016, MaxMem= 2147483648 cpu: 4101.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 11:47:25 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000044 0.000070 0.000045 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000597 -0.000239 -0.000484 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 7.07D-02 Max alpha theta= 3.026 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 11:47:31 2016, MaxMem= 2147483648 cpu: 45.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93208449987 DIIS: error= 5.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93208449987 IErMin= 1 ErrMin= 5.92D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 65.238 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=2.94D-03 OVMax= 1.10D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.72D-05 CP: 1.00D+00 E= -2369.93209805899 Delta-E= -0.000013559126 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93209805899 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-01 0.960D+00 Coeff: 0.403D-01 0.960D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.80D-04 DE=-1.36D-05 OVMax= 1.51D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93169304298 Delta-E= 0.000405016009 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93169304298 IErMin= 1 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.80D-04 DE= 4.05D-04 OVMax= 3.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 E= -2369.93166654866 Delta-E= 0.000026494321 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93169304298 IErMin= 1 ErrMin= 6.20D-05 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 1.13D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: 0.662D+00 0.338D+00 Coeff-En: 0.745D+00 0.255D+00 Coeff: 0.708D+00 0.292D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=9.18D-04 DE= 2.65D-05 OVMax= 3.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.68D-06 CP: 1.00D+00 9.63D-01 E= -2369.93170514514 Delta-E= -0.000038596474 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93170514514 IErMin= 3 ErrMin= 5.57D-05 ErrMax= 5.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-01 0.205D+00 0.751D+00 Coeff: 0.444D-01 0.205D+00 0.751D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.06D-04 DE=-3.86D-05 OVMax= 6.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 9.93D-01 8.84D-01 E= -2369.93170577463 Delta-E= -0.000000629493 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93170577463 IErMin= 3 ErrMin= 5.57D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.136D+00 0.579D+00 0.299D+00 Coeff: -0.138D-01 0.136D+00 0.579D+00 0.299D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.33D-04 DE=-6.29D-07 OVMax= 5.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 9.96D-01 8.50D-01 3.88D-01 E= -2369.93170789607 Delta-E= -0.000002121445 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93170789607 IErMin= 5 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.778D-01 0.336D+00 0.197D+00 0.399D+00 Coeff: -0.103D-01 0.778D-01 0.336D+00 0.197D+00 0.399D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.87D-05 DE=-2.12D-06 OVMax= 6.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.97D-01 8.51D-01 4.25D-01 8.20D-01 E= -2369.93170793347 Delta-E= -0.000000037396 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93170793347 IErMin= 6 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.262D-01 0.115D+00 0.796D-01 0.277D+00 0.506D+00 Coeff: -0.387D-02 0.262D-01 0.115D+00 0.796D-01 0.277D+00 0.506D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=4.29D-06 DE=-3.74D-08 OVMax= 2.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 9.97D-01 8.51D-01 4.29D-01 8.26D-01 CP: 7.21D-01 E= -2369.93170793760 Delta-E= -0.000000004129 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93170793760 IErMin= 7 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-10 BMatP= 4.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.785D-02 0.354D-01 0.293D-01 0.142D+00 0.359D+00 Coeff-Com: 0.428D+00 Coeff: -0.130D-02 0.785D-02 0.354D-01 0.293D-01 0.142D+00 0.359D+00 Coeff: 0.428D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.78D-06 DE=-4.13D-09 OVMax= 8.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 9.97D-01 8.52D-01 4.29D-01 8.25D-01 CP: 7.53D-01 6.75D-01 E= -2369.93170793869 Delta-E= -0.000000001095 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93170793869 IErMin= 8 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 9.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-03 0.187D-02 0.872D-02 0.859D-02 0.553D-01 0.160D+00 Coeff-Com: 0.267D+00 0.498D+00 Coeff: -0.399D-03 0.187D-02 0.872D-02 0.859D-02 0.553D-01 0.160D+00 Coeff: 0.267D+00 0.498D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=6.53D-07 DE=-1.10D-09 OVMax= 2.93D-06 SCF Done: E(RB97D) = -2369.93170794 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0031 KE= 2.362600396379D+03 PE=-1.603270999773D+04 EE= 6.063641019352D+03 Leave Link 502 at Mon Jul 4 11:51:19 2016, MaxMem= 2147483648 cpu: 1798.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 11:51:20 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 11:51:20 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 11:52:12 2016, MaxMem= 2147483648 cpu: 403.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.41304677D-03 8.64290682D-01 5.81961197D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000185732 -0.000056751 -0.000149651 2 15 0.000199455 -0.000049141 0.000078928 3 6 0.000540293 -0.000146225 0.000995907 4 6 0.000509258 -0.000556694 0.000230269 5 6 0.000035160 -0.000570554 -0.000654555 6 1 -0.000051318 -0.000378602 -0.000451081 7 6 -0.000521414 -0.000167151 -0.000078779 8 6 -0.000828288 0.000426538 0.000577234 9 1 -0.000387143 0.000252383 0.000326666 10 6 0.000392342 0.000336664 0.000518050 11 6 -0.000254298 0.000308342 0.000281121 12 1 0.000469401 0.000622034 -0.000132593 13 6 0.000652328 0.000254665 0.000085664 14 1 -0.000070314 -0.000510993 0.000322778 15 6 -0.000044676 -0.000290595 -0.000307884 16 1 0.000119616 0.000493521 -0.000275245 17 6 0.001349280 -0.000874713 0.000627099 18 6 -0.000602519 -0.000239439 -0.000375900 19 6 -0.000540848 0.000171347 -0.000809123 20 1 -0.000298482 0.000147279 -0.000559956 21 6 0.000054101 0.000472753 -0.000233674 22 6 0.001030027 0.000563211 0.000084706 23 1 0.000307707 0.000328716 0.000396885 24 6 0.000390989 -0.000443813 0.000205520 25 6 0.000485249 0.000711882 -0.000436635 26 1 -0.000453881 0.000149309 -0.000098123 27 6 0.000261175 -0.000739525 0.000052410 28 1 -0.000628140 0.000227305 -0.000089186 29 6 -0.000371579 0.000177697 -0.000546142 30 1 0.000281499 -0.000428976 -0.000483661 31 6 -0.000533340 -0.000360458 -0.000893949 32 6 -0.000548104 -0.000546559 -0.000017478 33 6 -0.000060309 -0.000389221 0.000824350 34 1 0.000036396 -0.000209770 0.000556571 35 6 0.000546123 -0.000135492 0.000036103 36 6 0.000824627 0.000188116 -0.000625221 37 1 0.000394033 0.000108092 -0.000385258 38 6 -0.000357938 0.000196154 -0.000595237 39 6 0.000274668 0.000187738 -0.000372092 40 1 -0.000433198 0.000601151 -0.000060939 41 6 -0.000662391 0.000242782 -0.000140956 42 1 0.000094497 -0.000558662 -0.000241730 43 6 0.000016219 -0.000176622 0.000395351 44 1 -0.000099242 0.000563238 0.000099582 45 6 -0.001306779 -0.000896537 -0.000318908 46 6 0.000628136 -0.000118797 0.000452684 47 6 0.000567827 0.000379774 0.000727937 48 1 0.000300795 0.000308500 0.000479206 49 6 -0.000001137 0.000518957 0.000093100 50 6 -0.001024399 0.000569220 -0.000294067 51 1 -0.000274814 0.000215902 -0.000489592 52 6 -0.000443989 -0.000465559 0.000002990 53 6 -0.000313815 0.000715496 0.000111790 54 1 0.000443475 0.000144634 0.000013302 55 6 -0.000308230 -0.000698614 0.000182583 56 1 -0.000466299 0.000304216 0.000555074 57 6 0.000198345 0.000393529 0.000539344 58 1 -0.000583599 -0.000285472 0.000617962 59 14 -0.000024452 -0.000638882 0.000134426 60 1 -0.000270434 0.000083639 -0.000598000 61 1 0.000642499 0.000204043 0.000023515 62 1 0.000596390 -0.000038592 -0.000430616 63 1 -0.000495844 -0.000276332 -0.000309995 64 1 0.000049369 -0.000046705 0.000656132 65 1 0.000420211 0.000414101 -0.000243630 66 1 -0.000287967 -0.000562383 -0.000161811 67 1 0.000208821 -0.000059700 0.000692806 68 1 0.000185317 0.000383536 0.000398459 69 1 -0.000468060 -0.000530357 0.000379731 70 1 0.000286978 0.000258743 0.000546747 71 1 0.000470386 0.000090169 -0.000629468 72 1 -0.000057983 0.000525982 -0.000745700 73 1 0.000218302 -0.000427567 -0.000387061 74 1 -0.000139950 0.000267562 -0.000571611 75 1 0.000383277 -0.000647439 -0.000152668 76 1 0.000087456 0.000714933 0.000541309 77 1 -0.000014025 -0.000203073 0.000424112 78 1 0.000270521 -0.000486550 0.000334670 79 1 -0.000221423 -0.000276185 -0.000631089 80 1 -0.000588524 0.000127169 0.000415896 81 1 0.000498072 -0.000186194 0.000373767 82 1 -0.000093972 -0.000127455 -0.000634418 83 1 -0.000401772 0.000451329 0.000220949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349280 RMS 0.000441145 Leave Link 716 at Mon Jul 4 11:52:12 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021746528 RMS 0.001588895 Search for a local minimum. Step number 11 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15889D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 11 ITU= 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00365 0.00459 0.00464 0.00472 Eigenvalues --- 0.00478 0.00491 0.00491 0.00499 0.00505 Eigenvalues --- 0.00505 0.00510 0.00513 0.00681 0.00768 Eigenvalues --- 0.00904 0.01212 0.01277 0.01280 0.01309 Eigenvalues --- 0.01311 0.01336 0.01339 0.01347 0.01374 Eigenvalues --- 0.01385 0.01386 0.01404 0.01427 0.01465 Eigenvalues --- 0.01498 0.01503 0.01520 0.01676 0.01784 Eigenvalues --- 0.01802 0.01833 0.01835 0.01961 0.01965 Eigenvalues --- 0.01984 0.01990 0.02038 0.02039 0.02048 Eigenvalues --- 0.02049 0.02050 0.02051 0.02058 0.02058 Eigenvalues --- 0.02075 0.02084 0.02089 0.02141 0.04437 Eigenvalues --- 0.06901 0.06993 0.07008 0.07011 0.07017 Eigenvalues --- 0.07028 0.07036 0.07042 0.07042 0.07060 Eigenvalues --- 0.07073 0.07078 0.07087 0.07092 0.07095 Eigenvalues --- 0.07103 0.07105 0.07108 0.07111 0.07117 Eigenvalues --- 0.07118 0.07123 0.07139 0.07270 0.12372 Eigenvalues --- 0.14990 0.15981 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16037 0.16123 0.17099 0.18989 Eigenvalues --- 0.19508 0.20816 0.22115 0.23197 0.23437 Eigenvalues --- 0.23438 0.23449 0.23459 0.23479 0.23481 Eigenvalues --- 0.23484 0.23802 0.23813 0.23864 0.23895 Eigenvalues --- 0.24057 0.24135 0.24878 0.24947 0.24971 Eigenvalues --- 0.24983 0.24986 0.24990 0.24991 0.24993 Eigenvalues --- 0.24994 0.24994 0.24994 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.25000 0.25516 0.27758 Eigenvalues --- 0.29268 0.29934 0.30061 0.30109 0.30153 Eigenvalues --- 0.30261 0.30293 0.30339 0.30373 0.30391 Eigenvalues --- 0.30405 0.30557 0.32590 0.33211 0.33218 Eigenvalues --- 0.33229 0.33247 0.33303 0.33308 0.33350 Eigenvalues --- 0.33356 0.33368 0.33373 0.33411 0.33420 Eigenvalues --- 0.33421 0.33427 0.33429 0.33441 0.33453 Eigenvalues --- 0.33458 0.33461 0.33462 0.33464 0.33467 Eigenvalues --- 0.33481 0.33499 0.33506 0.33523 0.33544 Eigenvalues --- 0.33596 0.33603 0.33634 0.33642 0.33704 Eigenvalues --- 0.33877 0.33892 0.34077 0.34463 0.34471 Eigenvalues --- 0.34529 0.34540 0.34548 0.34560 0.34734 Eigenvalues --- 0.34820 0.35388 0.39447 0.39508 0.39854 Eigenvalues --- 0.40059 0.40117 0.40231 0.40443 0.40914 Eigenvalues --- 0.42771 0.42797 0.43101 0.44116 0.44190 Eigenvalues --- 0.44405 0.44529 0.44833 0.44893 0.44944 Eigenvalues --- 0.45169 0.45228 0.45273 0.45389 0.45504 Eigenvalues --- 0.46849 0.65840 18.68375 RFO step: Lambda=-2.69187816D-03 EMin= 1.41866087D-03 Quartic linear search produced a step of 0.02538. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.08974664 RMS(Int)= 0.00164625 Iteration 2 RMS(Cart)= 0.00459983 RMS(Int)= 0.00004002 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00003990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003990 ITry= 1 IFail=0 DXMaxC= 5.42D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46614 -0.00017 0.00000 0.00022 0.00023 3.46636 R2 3.46439 0.00107 0.00000 -0.00020 -0.00020 3.46418 R3 4.16772 -0.00137 0.00002 0.00649 0.00651 4.17423 R4 3.46616 -0.00011 0.00000 0.00031 0.00031 3.46648 R5 3.46447 0.00109 0.00000 -0.00036 -0.00036 3.46411 R6 4.16847 -0.00135 0.00002 0.00642 0.00644 4.17491 R7 2.68277 0.00042 -0.00000 -0.00074 -0.00075 2.68203 R8 2.68550 0.00094 -0.00000 -0.00001 -0.00001 2.68549 R9 2.64462 0.00072 -0.00000 0.00073 0.00072 2.64534 R10 2.85811 0.00019 -0.00001 -0.00266 -0.00267 2.85544 R11 2.05940 0.00058 -0.00000 0.00134 0.00134 2.06075 R12 2.63873 0.00128 -0.00000 0.00215 0.00215 2.64088 R13 2.63759 0.00121 -0.00000 0.00201 0.00201 2.63960 R14 2.85625 -0.00010 -0.00001 -0.00432 -0.00433 2.85192 R15 2.05942 0.00057 -0.00000 0.00140 0.00140 2.06082 R16 2.64295 0.00100 -0.00000 0.00110 0.00110 2.64405 R17 2.86128 0.00026 -0.00001 -0.00229 -0.00230 2.85898 R18 2.07237 0.00077 -0.00000 0.00096 0.00096 2.07333 R19 2.07340 0.00064 -0.00000 0.00072 0.00071 2.07412 R20 2.07140 0.00071 -0.00000 0.00036 0.00035 2.07175 R21 2.07816 0.00061 -0.00000 0.00060 0.00060 2.07876 R22 2.07307 0.00065 -0.00000 0.00048 0.00048 2.07356 R23 2.07176 0.00065 -0.00000 0.00038 0.00038 2.07214 R24 2.07404 0.00057 -0.00000 0.00074 0.00074 2.07478 R25 2.07035 0.00073 -0.00000 0.00041 0.00041 2.07075 R26 2.07489 0.00065 -0.00000 0.00061 0.00060 2.07549 R27 2.67995 0.00309 -0.00000 0.00156 0.00156 2.68151 R28 2.68039 0.00015 -0.00000 -0.00217 -0.00216 2.67823 R29 2.64272 0.00095 -0.00000 0.00055 0.00054 2.64326 R30 2.85640 0.00047 -0.00001 -0.00060 -0.00060 2.85580 R31 2.06010 0.00064 -0.00000 0.00144 0.00143 2.06153 R32 2.63957 0.00103 -0.00000 0.00240 0.00239 2.64196 R33 2.63542 0.00073 -0.00000 0.00183 0.00183 2.63724 R34 2.85539 -0.00014 -0.00001 -0.00423 -0.00424 2.85115 R35 2.05766 0.00060 0.00000 0.00187 0.00187 2.05953 R36 2.63989 0.00071 -0.00000 0.00168 0.00168 2.64157 R37 2.85595 -0.00024 -0.00001 -0.00333 -0.00334 2.85261 R38 2.07271 0.00032 -0.00000 0.00090 0.00089 2.07361 R39 2.07039 0.00091 -0.00000 0.00048 0.00048 2.07087 R40 2.06771 0.00056 -0.00000 0.00088 0.00088 2.06858 R41 2.07462 0.00067 -0.00000 0.00065 0.00065 2.07527 R42 2.07109 0.00067 -0.00000 0.00069 0.00069 2.07178 R43 2.07585 0.00078 -0.00000 -0.00032 -0.00033 2.07552 R44 2.06717 0.00061 -0.00000 0.00005 0.00005 2.06722 R45 2.07005 0.00056 -0.00000 0.00028 0.00027 2.07033 R46 2.07629 0.00076 -0.00000 0.00063 0.00062 2.07692 R47 2.68055 0.00051 -0.00000 -0.00063 -0.00063 2.67992 R48 2.68777 0.00094 -0.00000 -0.00003 -0.00004 2.68773 R49 2.64677 0.00073 -0.00000 0.00075 0.00074 2.64751 R50 2.85815 0.00020 -0.00001 -0.00265 -0.00266 2.85549 R51 2.05923 0.00059 -0.00000 0.00139 0.00139 2.06061 R52 2.63650 0.00128 -0.00000 0.00208 0.00208 2.63858 R53 2.63987 0.00120 -0.00000 0.00206 0.00206 2.64193 R54 2.85619 -0.00010 -0.00001 -0.00434 -0.00434 2.85185 R55 2.05963 0.00056 -0.00000 0.00136 0.00136 2.06099 R56 2.64087 0.00101 -0.00000 0.00111 0.00110 2.64197 R57 2.86136 0.00026 -0.00001 -0.00225 -0.00226 2.85910 R58 2.07235 0.00073 -0.00000 0.00087 0.00087 2.07322 R59 2.07341 0.00064 -0.00000 0.00071 0.00070 2.07411 R60 2.07144 0.00072 -0.00000 0.00037 0.00037 2.07180 R61 2.07807 0.00062 -0.00000 0.00063 0.00062 2.07869 R62 2.07171 0.00066 -0.00000 0.00040 0.00039 2.07210 R63 2.07309 0.00064 -0.00000 0.00047 0.00047 2.07356 R64 2.07402 0.00058 -0.00000 0.00078 0.00078 2.07479 R65 2.07034 0.00074 -0.00000 0.00042 0.00041 2.07075 R66 2.07487 0.00065 -0.00000 0.00061 0.00061 2.07548 R67 2.67996 0.00314 -0.00000 0.00162 0.00163 2.68159 R68 2.68040 0.00034 -0.00000 -0.00186 -0.00186 2.67854 R69 2.64273 0.00090 -0.00000 0.00046 0.00045 2.64318 R70 2.85644 0.00052 -0.00000 -0.00039 -0.00039 2.85604 R71 2.06010 0.00063 -0.00000 0.00142 0.00142 2.06152 R72 2.63956 0.00099 -0.00000 0.00234 0.00233 2.64189 R73 2.63543 0.00074 -0.00000 0.00187 0.00186 2.63730 R74 2.85539 -0.00016 -0.00001 -0.00427 -0.00428 2.85111 R75 2.05767 0.00060 0.00000 0.00187 0.00187 2.05953 R76 2.63989 0.00075 -0.00000 0.00174 0.00174 2.64164 R77 2.85597 -0.00005 -0.00001 -0.00281 -0.00281 2.85316 R78 2.07270 0.00032 -0.00000 0.00088 0.00088 2.07358 R79 2.07039 0.00089 -0.00000 0.00046 0.00046 2.07085 R80 2.06772 0.00035 -0.00000 0.00053 0.00052 2.06824 R81 2.07586 0.00077 -0.00000 -0.00034 -0.00034 2.07551 R82 2.07109 0.00066 -0.00000 0.00068 0.00067 2.07176 R83 2.07463 0.00067 -0.00000 0.00065 0.00065 2.07528 R84 2.06720 0.00085 -0.00000 0.00048 0.00048 2.06768 R85 2.07006 0.00061 -0.00000 0.00037 0.00037 2.07043 R86 2.07628 0.00072 -0.00000 0.00053 0.00053 2.07681 A1 1.88853 0.00646 -0.00001 0.00868 0.00848 1.89701 A2 2.02476 0.00380 -0.00001 0.01418 0.01402 2.03879 A3 2.24148 -0.01078 0.00001 -0.00516 -0.00545 2.23603 A4 1.88857 0.00592 -0.00001 0.00785 0.00761 1.89619 A5 2.02371 0.00424 -0.00001 0.01576 0.01557 2.03928 A6 2.24041 -0.01060 0.00001 -0.00410 -0.00443 2.23598 A7 2.16900 -0.00063 -0.00000 -0.00208 -0.00210 2.16690 A8 2.03416 0.00024 0.00000 -0.00019 -0.00020 2.03396 A9 2.07956 0.00039 0.00000 0.00246 0.00246 2.08202 A10 2.07679 0.00010 -0.00000 -0.00151 -0.00152 2.07527 A11 2.16003 -0.00058 0.00000 -0.00165 -0.00166 2.15837 A12 2.04613 0.00048 0.00000 0.00303 0.00302 2.04915 A13 2.06730 0.00012 -0.00000 -0.00192 -0.00192 2.06537 A14 2.13959 -0.00039 0.00001 0.00196 0.00197 2.14156 A15 2.07618 0.00027 -0.00000 -0.00004 -0.00005 2.07613 A16 2.05380 0.00042 -0.00001 -0.00306 -0.00307 2.05072 A17 2.11213 -0.00015 0.00001 0.00183 0.00184 2.11397 A18 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0.00119 0.00119 0.00380 D124 -3.12244 -0.00001 -0.00000 -0.00031 -0.00031 -3.12275 D125 -3.12274 0.00001 0.00000 0.00108 0.00109 -3.12165 D126 0.03540 0.00000 0.00000 -0.00041 -0.00041 0.03499 D127 3.13539 0.00001 0.00000 0.00097 0.00097 3.13636 D128 -0.01188 0.00003 0.00000 0.00097 0.00097 -0.01091 D129 -0.02271 0.00001 0.00000 0.00246 0.00246 -0.02025 D130 3.11321 0.00003 0.00000 0.00246 0.00246 3.11567 D131 1.70622 -0.00001 -0.00000 -0.00087 -0.00087 1.70535 D132 -0.38237 -0.00000 -0.00000 -0.00058 -0.00058 -0.38294 D133 -2.49534 -0.00002 -0.00000 -0.00187 -0.00187 -2.49721 D134 -1.41827 -0.00002 -0.00000 -0.00237 -0.00238 -1.42065 D135 2.77633 -0.00001 -0.00000 -0.00208 -0.00209 2.77424 D136 0.66335 -0.00002 -0.00000 -0.00337 -0.00338 0.65998 D137 0.01161 0.00001 -0.00000 -0.00088 -0.00089 0.01072 D138 3.14061 -0.00001 0.00001 0.00449 0.00450 -3.13807 D139 -3.13563 0.00003 -0.00000 -0.00088 -0.00088 -3.13651 D140 -0.00662 0.00001 0.00001 0.00450 0.00451 -0.00211 D141 1.19308 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0.00054 0.00001 0.00895 0.00895 1.36131 D160 -2.82966 0.00028 0.00000 0.00473 0.00473 -2.82493 D161 -0.72526 0.00020 0.00001 0.00841 0.00842 -0.71684 D162 -1.78261 0.00007 0.00003 0.01982 0.01985 -1.76277 D163 0.31856 -0.00019 0.00002 0.01560 0.01562 0.33418 D164 2.42296 -0.00027 0.00003 0.01928 0.01931 2.44227 D165 -0.00321 -0.00017 0.00000 0.00498 0.00498 0.00177 D166 3.12397 -0.00038 0.00002 0.01523 0.01525 3.13922 D167 -3.13391 0.00019 0.00000 -0.00093 -0.00094 -3.13485 D168 -0.00673 -0.00001 0.00001 0.00932 0.00933 0.00260 D169 3.12998 -0.00014 0.00001 0.00798 0.00798 3.13796 D170 -0.00781 0.00016 -0.00001 -0.00765 -0.00767 -0.01547 D171 0.00291 0.00006 -0.00001 -0.00240 -0.00238 0.00053 D172 -3.13487 0.00036 -0.00003 -0.01802 -0.01803 3.13028 D173 -1.17989 0.00003 0.00000 -0.00229 -0.00230 -1.18219 D174 3.00847 0.00010 -0.00000 -0.00480 -0.00482 3.00366 D175 0.90087 0.00007 -0.00000 -0.00466 -0.00468 0.89619 D176 1.94676 -0.00017 0.00001 0.00832 0.00835 1.95511 D177 -0.14806 -0.00011 0.00001 0.00581 0.00583 -0.14224 D178 -2.25567 -0.00013 0.00001 0.00595 0.00597 -2.24970 D179 0.01196 -0.00014 0.00001 0.00669 0.00671 0.01867 D180 -3.10692 -0.00057 0.00001 0.01643 0.01645 -3.09047 D181 -3.12585 0.00016 -0.00001 -0.00884 -0.00884 -3.13469 D182 0.03846 -0.00028 -0.00001 0.00090 0.00090 0.03936 D183 0.95314 -0.00012 0.00001 0.01655 0.01656 0.96970 D184 3.05288 -0.00010 0.00002 0.02158 0.02160 3.07448 D185 -1.12402 0.00006 0.00002 0.02278 0.02281 -1.10121 D186 -2.21191 0.00036 0.00001 0.00646 0.00647 -2.20544 D187 -0.11217 0.00038 0.00002 0.01149 0.01151 -0.10067 D188 1.99411 0.00054 0.00002 0.01269 0.01271 2.00683 Item Value Threshold Converged? Maximum Force 0.021747 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.541671 0.001800 NO RMS Displacement 0.091915 0.001200 NO Predicted change in Energy=-7.808540D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 11:52:15 2016, MaxMem= 2147483648 cpu: 15.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 7.02D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.664567 -0.905103 -0.513525 2 15 0 -1.662517 -0.906131 0.470819 3 6 0 3.358513 -1.526683 -0.183499 4 6 0 3.712154 -2.317442 0.940762 5 6 0 5.046843 -2.708316 1.100167 6 1 0 5.310707 -3.304625 1.974229 7 6 0 6.051661 -2.349308 0.197701 8 6 0 5.684387 -1.564022 -0.897532 9 1 0 6.447495 -1.263676 -1.616370 10 6 0 4.365290 -1.150294 -1.113155 11 6 0 2.731720 -2.737796 2.010934 12 1 0 2.040587 -1.925505 2.268375 13 6 0 7.475394 -2.810907 0.391387 14 1 0 7.615071 -3.830433 0.002635 15 6 0 4.072612 -0.305304 -2.333490 16 1 0 3.811933 0.725922 -2.061350 17 6 0 1.684275 0.926095 -0.430904 18 6 0 2.387721 1.639767 0.573773 19 6 0 2.422499 3.036498 0.507123 20 1 0 2.966626 3.577254 1.282755 21 6 0 1.783245 3.758114 -0.505402 22 6 0 1.087863 3.034363 -1.475062 23 1 0 0.578135 3.571246 -2.274888 24 6 0 1.032182 1.637626 -1.468749 25 6 0 3.116659 0.965361 1.712908 26 1 0 4.083079 0.558542 1.389473 27 6 0 1.841601 5.265348 -0.540280 28 1 0 2.876276 5.625074 -0.462435 29 6 0 0.317609 0.938085 -2.599558 30 1 0 -0.438636 0.242583 -2.224007 31 6 0 -3.366070 -1.517059 0.171454 32 6 0 -3.747522 -2.293781 -0.952089 33 6 0 -5.088038 -2.678650 -1.085157 34 1 0 -5.374084 -3.265410 -1.958613 35 6 0 -6.070296 -2.326113 -0.157537 36 6 0 -5.675427 -1.553021 0.938340 37 1 0 -6.420618 -1.257360 1.677766 38 6 0 -4.351236 -1.146686 1.128098 39 6 0 -2.794433 -2.707281 -2.049332 40 1 0 -2.101581 -1.897750 -2.310579 41 6 0 -7.501095 -2.778020 -0.319012 42 1 0 -7.703113 -3.670462 0.291502 43 6 0 -4.026750 -0.315483 2.349939 44 1 0 -3.764931 0.716575 2.082044 45 6 0 -1.678215 0.925987 0.412084 46 6 0 -2.451041 1.654356 -0.529130 47 6 0 -2.475069 3.050207 -0.443051 48 1 0 -3.074111 3.602314 -1.168595 49 6 0 -1.759867 3.757013 0.528231 50 6 0 -0.997723 3.019072 1.435023 51 1 0 -0.427339 3.544547 2.200742 52 6 0 -0.948130 1.622326 1.407664 53 6 0 -3.272641 0.996123 -1.613515 54 1 0 -4.213790 0.593528 -1.218281 55 6 0 -1.809616 5.263838 0.585802 56 1 0 -1.315861 5.709040 -0.288439 57 6 0 -0.149185 0.907252 2.470646 58 1 0 0.578430 0.219577 2.029188 59 14 0 -0.006710 -2.272948 -0.049737 60 1 0 -1.309290 5.643476 1.484404 61 1 0 -2.845825 5.627536 0.589463 62 1 0 -4.883546 -0.285758 3.032421 63 1 0 -3.162310 -0.726856 2.888239 64 1 0 -7.721126 -3.034847 -1.362063 65 1 0 -8.203255 -1.999127 0.003976 66 1 0 -2.172815 -3.559961 -1.747347 67 1 0 -3.350963 -2.999248 -2.947672 68 1 0 -0.176465 1.665942 -3.252541 69 1 0 1.020689 0.344234 -3.200344 70 1 0 1.410560 5.657844 -1.468777 71 1 0 1.285543 5.701811 0.300318 72 1 0 3.301000 1.682596 2.520677 73 1 0 2.545954 0.123840 2.118362 74 1 0 0.391222 1.626596 3.095860 75 1 0 -0.803987 0.302472 3.113512 76 1 0 -3.514456 1.722340 -2.397743 77 1 0 -2.743297 0.154097 -2.070290 78 1 0 2.109144 -3.580130 1.682995 79 1 0 3.265682 -3.047530 2.916958 80 1 0 4.944071 -0.274857 -2.997118 81 1 0 3.217211 -0.705684 -2.894072 82 1 0 7.745248 -2.830204 1.454790 83 1 0 8.180672 -2.157385 -0.135742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244420 0.0640372 0.0496805 Leave Link 202 at Mon Jul 4 11:52:15 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5234.0999096898 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1947888317 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.9051208581 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 11:52:15 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.19D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.05D-06 EigRej= 9.66D-07 NDBF= 5165 NBFD= 5165 NRank= 5118 NBFDU= 5118 S*AI*S= 14.1034448779 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1075 1080 1081 1094 1100 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 11:55:16 2016, MaxMem= 2147483648 cpu: 1405.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 11:55:16 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001479 0.001445 0.001341 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58541075783 Leave Link 401 at Mon Jul 4 11:55:31 2016, MaxMem= 2147483648 cpu: 117.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.90473638227 DIIS: error= 3.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.90473638227 IErMin= 1 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.444 Goal= None Shift= 0.000 GapD= 0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.89D-04 MaxDP=9.55D-03 OVMax= 3.55D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.89D-04 CP: 9.98D-01 E= -2369.93059618676 Delta-E= -0.025859804492 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93059618676 IErMin= 2 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.614D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.612D-02 0.994D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=3.92D-03 DE=-2.59D-02 OVMax= 1.20D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.49D-05 CP: 9.98D-01 9.87D-01 E= -2369.92998226841 Delta-E= 0.000613918347 Rises=F Damp=F DIIS: error= 8.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93059618676 IErMin= 2 ErrMin= 3.01D-04 ErrMax= 8.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: -0.171D-02 0.700D+00 0.301D+00 Coeff-En: 0.000D+00 0.787D+00 0.213D+00 Coeff: -0.446D-03 0.765D+00 0.236D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=3.20D-03 DE= 6.14D-04 OVMax= 9.25D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 9.98D-01 9.94D-01 4.81D-01 E= -2369.93072023975 Delta-E= -0.000737971339 Rises=F Damp=F DIIS: error= 9.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93072023975 IErMin= 4 ErrMin= 9.22D-05 ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 1.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.396D+00 0.114D+00 0.491D+00 Coeff: -0.146D-02 0.396D+00 0.114D+00 0.491D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=7.40D-04 DE=-7.38D-04 OVMax= 2.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.93048329515 Delta-E= 0.000236944602 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93048329515 IErMin= 1 ErrMin= 8.63D-05 ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=7.40D-04 DE= 2.37D-04 OVMax= 5.67D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 E= -2369.93040276590 Delta-E= 0.000080529248 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93048329515 IErMin= 1 ErrMin= 8.63D-05 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-05 BMatP= 1.45D-05 IDIUse=3 WtCom= 3.77D-01 WtEn= 6.23D-01 Coeff-Com: 0.733D+00 0.267D+00 Coeff-En: 0.815D+00 0.185D+00 Coeff: 0.784D+00 0.216D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.07D-06 MaxDP=1.24D-03 DE= 8.05D-05 OVMax= 4.55D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.84D-06 CP: 1.00D+00 9.48D-01 E= -2369.93050133602 Delta-E= -0.000098570114 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93050133602 IErMin= 3 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-07 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D+00 0.422D-01 0.806D+00 Coeff: 0.151D+00 0.422D-01 0.806D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.99D-04 DE=-9.86D-05 OVMax= 7.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.71D-01 9.52D-01 E= -2369.93049944069 Delta-E= 0.000001895325 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93050133602 IErMin= 3 ErrMin= 2.45D-05 ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 9.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-02-0.140D-01 0.636D+00 0.386D+00 Coeff: -0.759D-02-0.140D-01 0.636D+00 0.386D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.46D-04 DE= 1.90D-06 OVMax= 5.54D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.70D-07 CP: 1.00D+00 9.74D-01 1.03D+00 4.77D-01 E= -2369.93050227983 Delta-E= -0.000002839144 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93050227983 IErMin= 5 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 9.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01-0.110D-01 0.401D+00 0.264D+00 0.357D+00 Coeff: -0.100D-01-0.110D-01 0.401D+00 0.264D+00 0.357D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=2.56D-05 DE=-2.84D-06 OVMax= 1.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 9.75D-01 1.02D+00 4.88D-01 6.89D-01 E= -2369.93050239239 Delta-E= -0.000000112551 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93050239239 IErMin= 6 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02-0.566D-02 0.187D+00 0.128D+00 0.253D+00 0.443D+00 Coeff: -0.558D-02-0.566D-02 0.187D+00 0.128D+00 0.253D+00 0.443D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.24D-05 DE=-1.13D-07 OVMax= 3.56D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.84D-08 CP: 1.00D+00 9.75D-01 1.02D+00 4.91D-01 7.20D-01 CP: 7.35D-01 E= -2369.93050240245 Delta-E= -0.000000010066 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93050240245 IErMin= 7 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02-0.259D-02 0.797D-01 0.567D-01 0.138D+00 0.339D+00 Coeff-Com: 0.391D+00 Coeff: -0.265D-02-0.259D-02 0.797D-01 0.567D-01 0.138D+00 0.339D+00 Coeff: 0.391D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.30D-08 MaxDP=4.63D-06 DE=-1.01D-08 OVMax= 1.72D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 9.76D-01 1.02D+00 4.90D-01 7.18D-01 CP: 7.72D-01 6.58D-01 E= -2369.93050240482 Delta-E= -0.000000002373 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93050240482 IErMin= 8 ErrMin= 6.37D-07 ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-03-0.831D-03 0.234D-01 0.174D-01 0.520D-01 0.160D+00 Coeff-Com: 0.297D+00 0.452D+00 Coeff: -0.889D-03-0.831D-03 0.234D-01 0.174D-01 0.520D-01 0.160D+00 Coeff: 0.297D+00 0.452D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.46D-06 DE=-2.37D-09 OVMax= 8.80D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 9.76D-01 1.02D+00 4.91D-01 7.20D-01 CP: 7.69D-01 6.85D-01 6.21D-01 E= -2369.93050240527 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93050240527 IErMin= 9 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03-0.260D-03 0.633D-02 0.495D-02 0.187D-01 0.694D-01 Coeff-Com: 0.158D+00 0.313D+00 0.431D+00 Coeff: -0.296D-03-0.260D-03 0.633D-02 0.495D-02 0.187D-01 0.694D-01 Coeff: 0.158D+00 0.313D+00 0.431D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=8.03D-07 DE=-4.49D-10 OVMax= 3.39D-06 SCF Done: E(RB97D) = -2369.93050241 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0031 KE= 2.362554821347D+03 PE=-1.602743695101D+04 EE= 6.061046506397D+03 Leave Link 502 at Mon Jul 4 12:00:17 2016, MaxMem= 2147483648 cpu: 2253.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 12:00:18 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 12:00:18 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 12:01:10 2016, MaxMem= 2147483648 cpu: 415.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 7.21236756D-03 8.98698464D-01 1.63483574D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001325501 -0.000797626 -0.000175808 2 15 -0.001557500 -0.000250190 0.000567826 3 6 0.001363265 0.001221018 -0.000202775 4 6 -0.000453378 0.000629574 -0.000240111 5 6 -0.000594339 -0.001215564 -0.000960835 6 1 -0.000073048 -0.000144178 -0.000141571 7 6 0.001994302 0.000521231 0.000237073 8 6 -0.001327313 0.000599012 0.000881135 9 1 -0.000146025 0.000032446 0.000059701 10 6 -0.000438703 -0.000285825 -0.000283977 11 6 0.001069440 -0.000133978 -0.000117784 12 1 0.000151727 -0.000286582 0.000110872 13 6 -0.000574294 -0.000299354 -0.000073560 14 1 0.000131884 -0.000400581 0.000359077 15 6 0.000160302 0.000636190 0.000346418 16 1 0.000213407 0.000238223 -0.000633745 17 6 -0.001721401 -0.001291252 0.000858612 18 6 -0.000307208 0.000281429 0.000577047 19 6 -0.000608919 0.000744029 -0.001362107 20 1 -0.000006288 0.000119882 -0.000172211 21 6 -0.000188907 -0.002449989 0.000068579 22 6 0.001026714 0.001111292 0.001044496 23 1 0.000204076 0.000148919 -0.000084025 24 6 -0.000562471 0.000865291 -0.000314476 25 6 -0.001664047 -0.000638553 0.000371237 26 1 -0.000477398 0.000157339 0.000772966 27 6 0.000163106 0.000551731 -0.000406325 28 1 -0.000627376 -0.000057582 0.000057504 29 6 0.001062268 -0.000149233 -0.000175452 30 1 0.001775848 -0.000660368 -0.000677322 31 6 -0.001426616 0.000586809 -0.000381152 32 6 0.000623762 0.000288961 -0.000200990 33 6 0.000337237 -0.000866466 0.001347040 34 1 0.000090547 -0.000088651 0.000153639 35 6 -0.001916674 0.000625134 -0.000434083 36 6 0.001367998 0.000192965 -0.000949976 37 1 0.000136866 0.000002338 -0.000081336 38 6 0.000132434 -0.000351011 0.000313971 39 6 -0.000919147 -0.000022354 0.000241199 40 1 -0.000195082 0.000258927 -0.000162537 41 6 0.000611157 -0.000247549 0.000026029 42 1 -0.000149000 -0.000477093 -0.000243200 43 6 -0.000125207 0.000571607 -0.000618337 44 1 -0.000177940 0.000397438 0.000484811 45 6 0.000774248 -0.001948394 -0.000382628 46 6 -0.000062155 -0.000171648 -0.000414333 47 6 0.000778838 0.001295253 0.000972305 48 1 0.000057018 0.000147283 0.000174949 49 6 -0.000254431 -0.002251125 0.000371861 50 6 -0.000967783 0.000654809 -0.001122762 51 1 -0.000138506 0.000065001 0.000139262 52 6 0.000554171 0.000861924 -0.000424707 53 6 -0.000013599 0.000194726 0.000537937 54 1 0.000230257 -0.000009895 -0.000388189 55 6 -0.000106308 0.000644988 0.000226571 56 1 -0.000700204 0.000304686 0.000690788 57 6 0.000722862 -0.000636375 0.000058910 58 1 0.002473211 0.000185439 0.000478093 59 14 -0.000042411 0.000008228 -0.000357105 60 1 -0.000254383 -0.000021351 -0.000418226 61 1 0.000598903 -0.000083758 -0.000079120 62 1 0.000613895 -0.000197657 -0.000196228 63 1 -0.000323702 -0.000434397 -0.000033601 64 1 -0.000003870 0.000059637 0.000567235 65 1 0.000253440 0.000463307 -0.000159143 66 1 -0.000319874 -0.000465331 -0.000482185 67 1 0.000397898 -0.000043090 0.000467888 68 1 0.000252487 0.000660145 0.000170552 69 1 -0.000553452 -0.000059427 -0.000056717 70 1 0.000250023 0.000089693 0.000389135 71 1 0.000798473 -0.000045710 -0.000662814 72 1 0.000101554 0.000270490 -0.000642020 73 1 -0.001752430 0.000647727 0.000211505 74 1 -0.000304450 0.000313512 -0.000050282 75 1 0.000909024 -0.000103514 0.000032105 76 1 -0.000060738 0.000699607 0.000433122 77 1 -0.000917324 -0.000230011 0.000014052 78 1 0.000217864 -0.000340150 0.000581941 79 1 -0.000379142 -0.000176051 -0.000445153 80 1 -0.000619037 -0.000058622 0.000261652 81 1 0.000363969 -0.000454027 0.000171648 82 1 -0.000006564 0.000022134 -0.000559555 83 1 -0.000271326 0.000474134 0.000137723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473211 RMS 0.000662085 Leave Link 716 at Mon Jul 4 12:01:10 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013424522 RMS 0.001523689 Search for a local minimum. Step number 12 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15237D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 DE= 1.21D-03 DEPred=-7.81D-04 R=-1.54D+00 Trust test=-1.54D+00 RLast= 2.24D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77290. Iteration 1 RMS(Cart)= 0.07028704 RMS(Int)= 0.00099859 Iteration 2 RMS(Cart)= 0.00256069 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000700 ITry= 1 IFail=0 DXMaxC= 4.21D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46636 -0.00083 -0.00018 0.00000 -0.00018 3.46619 R2 3.46418 0.00020 0.00016 0.00000 0.00016 3.46434 R3 4.17423 0.00051 -0.00503 0.00000 -0.00503 4.16920 R4 3.46648 -0.00108 -0.00024 0.00000 -0.00024 3.46623 R5 3.46411 -0.00005 0.00028 0.00000 0.00028 3.46439 R6 4.17491 0.00029 -0.00498 0.00000 -0.00498 4.16993 R7 2.68203 0.00074 0.00058 0.00000 0.00058 2.68260 R8 2.68549 0.00073 0.00000 0.00000 0.00000 2.68550 R9 2.64534 0.00045 -0.00056 0.00000 -0.00056 2.64478 R10 2.85544 0.00103 0.00206 0.00000 0.00206 2.85750 R11 2.06075 0.00021 -0.00104 0.00000 -0.00104 2.05971 R12 2.64088 0.00051 -0.00166 0.00000 -0.00166 2.63922 R13 2.63960 0.00068 -0.00155 0.00000 -0.00155 2.63805 R14 2.85192 0.00076 0.00334 0.00000 0.00334 2.85527 R15 2.06082 0.00015 -0.00108 0.00000 -0.00108 2.05974 R16 2.64405 0.00048 -0.00085 0.00000 -0.00085 2.64320 R17 2.85898 0.00036 0.00178 0.00000 0.00178 2.86076 R18 2.07333 -0.00013 -0.00074 0.00000 -0.00074 2.07259 R19 2.07412 0.00062 -0.00055 0.00000 -0.00055 2.07356 R20 2.07175 0.00060 -0.00027 0.00000 -0.00027 2.07148 R21 2.07876 0.00050 -0.00046 0.00000 -0.00046 2.07830 R22 2.07356 0.00054 -0.00037 0.00000 -0.00037 2.07318 R23 2.07214 0.00054 -0.00029 0.00000 -0.00029 2.07185 R24 2.07478 0.00051 -0.00057 0.00000 -0.00057 2.07421 R25 2.07075 0.00065 -0.00032 0.00000 -0.00032 2.07044 R26 2.07549 0.00051 -0.00047 0.00000 -0.00047 2.07503 R27 2.68151 0.00196 -0.00120 0.00000 -0.00121 2.68030 R28 2.67823 0.00139 0.00167 0.00000 0.00167 2.67990 R29 2.64326 -0.00011 -0.00042 0.00000 -0.00041 2.64285 R30 2.85580 0.00097 0.00047 0.00000 0.00047 2.85627 R31 2.06153 0.00019 -0.00111 0.00000 -0.00111 2.06042 R32 2.64196 -0.00027 -0.00185 0.00000 -0.00184 2.64011 R33 2.63724 0.00040 -0.00141 0.00000 -0.00141 2.63583 R34 2.85115 0.00061 0.00327 0.00000 0.00327 2.85443 R35 2.05953 0.00012 -0.00144 0.00000 -0.00144 2.05809 R36 2.64157 0.00044 -0.00130 0.00000 -0.00130 2.64027 R37 2.85261 0.00051 0.00258 0.00000 0.00258 2.85519 R38 2.07361 0.00062 -0.00069 0.00000 -0.00069 2.07292 R39 2.07087 0.00067 -0.00037 0.00000 -0.00037 2.07050 R40 2.06858 -0.00149 -0.00068 0.00000 -0.00068 2.06791 R41 2.07527 0.00055 -0.00050 0.00000 -0.00050 2.07477 R42 2.07178 0.00045 -0.00053 0.00000 -0.00053 2.07124 R43 2.07552 0.00095 0.00025 0.00000 0.00025 2.07578 R44 2.06722 0.00182 -0.00004 0.00000 -0.00004 2.06718 R45 2.07033 0.00069 -0.00021 0.00000 -0.00021 2.07011 R46 2.07692 0.00037 -0.00048 0.00000 -0.00048 2.07643 R47 2.67992 0.00024 0.00049 0.00000 0.00049 2.68040 R48 2.68773 0.00067 0.00003 0.00000 0.00003 2.68776 R49 2.64751 0.00029 -0.00058 0.00000 -0.00057 2.64694 R50 2.85549 0.00077 0.00205 0.00000 0.00205 2.85754 R51 2.06061 0.00019 -0.00107 0.00000 -0.00107 2.05954 R52 2.63858 0.00061 -0.00161 0.00000 -0.00161 2.63698 R53 2.64193 0.00066 -0.00159 0.00000 -0.00159 2.64034 R54 2.85185 0.00076 0.00336 0.00000 0.00336 2.85520 R55 2.06099 0.00016 -0.00105 0.00000 -0.00105 2.05994 R56 2.64197 0.00052 -0.00085 0.00000 -0.00085 2.64112 R57 2.85910 0.00048 0.00175 0.00000 0.00175 2.86085 R58 2.07322 0.00031 -0.00067 0.00000 -0.00067 2.07255 R59 2.07411 0.00064 -0.00054 0.00000 -0.00054 2.07357 R60 2.07180 0.00060 -0.00028 0.00000 -0.00028 2.07152 R61 2.07869 0.00050 -0.00048 0.00000 -0.00048 2.07821 R62 2.07210 0.00055 -0.00030 0.00000 -0.00030 2.07179 R63 2.07356 0.00053 -0.00036 0.00000 -0.00036 2.07320 R64 2.07479 0.00046 -0.00060 0.00000 -0.00060 2.07419 R65 2.07075 0.00063 -0.00032 0.00000 -0.00032 2.07043 R66 2.07548 0.00045 -0.00047 0.00000 -0.00047 2.07501 R67 2.68159 0.00084 -0.00126 0.00000 -0.00126 2.68033 R68 2.67854 -0.00148 0.00143 0.00000 0.00143 2.67998 R69 2.64318 0.00046 -0.00035 0.00000 -0.00035 2.64283 R70 2.85604 -0.00010 0.00030 0.00000 0.00030 2.85635 R71 2.06152 0.00022 -0.00110 0.00000 -0.00110 2.06042 R72 2.64189 0.00036 -0.00180 0.00000 -0.00180 2.64009 R73 2.63730 0.00037 -0.00144 0.00000 -0.00144 2.63586 R74 2.85111 0.00072 0.00331 0.00000 0.00331 2.85442 R75 2.05953 -0.00002 -0.00144 0.00000 -0.00144 2.05809 R76 2.64164 0.00000 -0.00135 0.00000 -0.00135 2.64029 R77 2.85316 -0.00211 0.00217 0.00000 0.00217 2.85533 R78 2.07358 0.00030 -0.00068 0.00000 -0.00068 2.07290 R79 2.07085 0.00079 -0.00035 0.00000 -0.00035 2.07050 R80 2.06824 0.00065 -0.00041 0.00000 -0.00041 2.06784 R81 2.07551 0.00098 0.00027 0.00000 0.00027 2.07578 R82 2.07176 0.00047 -0.00052 0.00000 -0.00052 2.07124 R83 2.07528 0.00054 -0.00050 0.00000 -0.00050 2.07477 R84 2.06768 -0.00163 -0.00037 0.00000 -0.00037 2.06731 R85 2.07043 0.00035 -0.00029 0.00000 -0.00029 2.07014 R86 2.07681 0.00061 -0.00041 0.00000 -0.00041 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0.00000 -0.00565 -0.87809 D144 -1.93409 -0.00001 -0.00110 0.00000 -0.00110 -1.93519 D145 0.17051 0.00004 -0.00087 0.00000 -0.00087 0.16964 D146 2.27660 0.00005 -0.00136 0.00000 -0.00136 2.27524 D147 3.06560 0.00212 0.01894 0.00000 0.01894 3.08454 D148 -0.05836 0.00089 0.01047 0.00000 0.01047 -0.04789 D149 -0.00488 0.00085 -0.00026 0.00000 -0.00027 -0.00515 D150 -3.12883 -0.00037 -0.00874 0.00000 -0.00874 -3.13757 D151 -3.08199 -0.00248 -0.01606 0.00000 -0.01606 -3.09805 D152 0.02588 -0.00291 -0.00826 0.00000 -0.00827 0.01761 D153 -0.00802 -0.00115 0.00220 0.00000 0.00220 -0.00582 D154 3.09984 -0.00158 0.01000 0.00000 0.01000 3.10984 D155 -3.13838 -0.00065 -0.00342 0.00000 -0.00341 3.14139 D156 0.00815 0.00010 0.00113 0.00000 0.00113 0.00928 D157 -0.01349 0.00051 0.00460 0.00000 0.00460 -0.00889 D158 3.13303 0.00126 0.00915 0.00000 0.00915 -3.14101 D159 1.36131 0.00056 -0.00692 0.00000 -0.00692 1.35439 D160 -2.82493 0.00076 -0.00365 0.00000 -0.00365 -2.82859 D161 -0.71684 0.00052 -0.00651 0.00000 -0.00651 -0.72335 D162 -1.76277 -0.00066 -0.01534 0.00000 -0.01534 -1.77811 D163 0.33418 -0.00046 -0.01207 0.00000 -0.01207 0.32211 D164 2.44227 -0.00070 -0.01493 0.00000 -0.01493 2.42734 D165 0.00177 -0.00073 -0.00385 0.00000 -0.00385 -0.00208 D166 3.13922 -0.00079 -0.01179 0.00000 -0.01179 3.12743 D167 -3.13485 0.00003 0.00073 0.00000 0.00073 -3.13413 D168 0.00260 -0.00003 -0.00721 0.00000 -0.00721 -0.00461 D169 3.13796 0.00050 -0.00617 0.00000 -0.00617 3.13179 D170 -0.01547 0.00044 0.00593 0.00000 0.00593 -0.00955 D171 0.00053 0.00055 0.00184 0.00000 0.00184 0.00236 D172 3.13028 0.00050 0.01394 0.00000 0.01393 -3.13897 D173 -1.18219 -0.00006 0.00178 0.00000 0.00178 -1.18041 D174 3.00366 0.00005 0.00372 0.00000 0.00373 3.00738 D175 0.89619 0.00007 0.00361 0.00000 0.00362 0.89981 D176 1.95511 -0.00012 -0.00645 0.00000 -0.00645 1.94865 D177 -0.14224 -0.00000 -0.00450 0.00000 -0.00451 -0.14674 D178 -2.24970 0.00002 -0.00461 0.00000 -0.00462 -2.25432 D179 0.01867 0.00050 -0.00519 0.00000 -0.00519 0.01348 D180 -3.09047 0.00103 -0.01272 0.00000 -0.01272 -3.10318 D181 -3.13469 0.00044 0.00683 0.00000 0.00683 -3.12786 D182 0.03936 0.00098 -0.00070 0.00000 -0.00070 0.03866 D183 0.96970 -0.00100 -0.01280 0.00000 -0.01280 0.95690 D184 3.07448 -0.00026 -0.01670 0.00000 -0.01670 3.05778 D185 -1.10121 0.00012 -0.01763 0.00000 -0.01763 -1.11885 D186 -2.20544 -0.00144 -0.00500 0.00000 -0.00500 -2.21044 D187 -0.10067 -0.00070 -0.00889 0.00000 -0.00889 -0.10956 D188 2.00683 -0.00032 -0.00983 0.00000 -0.00983 1.99700 Item Value Threshold Converged? Maximum Force 0.013425 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.421369 0.001800 NO RMS Displacement 0.071084 0.001200 NO Predicted change in Energy=-2.264408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 12:01:12 2016, MaxMem= 2147483648 cpu: 15.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.50D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660048 -0.901883 -0.529013 2 15 0 -1.660689 -0.901672 0.525894 3 6 0 3.351025 -1.527962 -0.192838 4 6 0 3.702552 -2.312424 0.936868 5 6 0 5.035993 -2.704233 1.101728 6 1 0 5.297954 -3.297105 1.978011 7 6 0 6.041863 -2.349191 0.200225 8 6 0 5.679934 -1.569205 -0.899519 9 1 0 6.445610 -1.272460 -1.616253 10 6 0 4.361722 -1.156957 -1.120408 11 6 0 2.719708 -2.732048 2.006659 12 1 0 2.030658 -1.918707 2.264697 13 6 0 7.466147 -2.812267 0.400036 14 1 0 7.603418 -3.834033 0.017037 15 6 0 4.074257 -0.312503 -2.343518 16 1 0 3.810351 0.717360 -2.070554 17 6 0 1.699701 0.929675 -0.461002 18 6 0 2.468371 1.644275 0.493054 19 6 0 2.493234 3.041095 0.428462 20 1 0 3.086197 3.582911 1.165786 21 6 0 1.780740 3.760779 -0.533963 22 6 0 1.024520 3.038793 -1.457216 23 1 0 0.452621 3.576186 -2.212373 24 6 0 0.973494 1.642579 -1.448683 25 6 0 3.276187 0.969578 1.577842 26 1 0 4.214383 0.558735 1.185066 27 6 0 1.820909 5.270572 -0.556722 28 1 0 2.854891 5.639625 -0.546118 29 6 0 0.168241 0.944652 -2.519799 30 1 0 -0.554407 0.247382 -2.085957 31 6 0 -3.352684 -1.525431 0.190399 32 6 0 -3.705878 -2.307661 -0.938873 33 6 0 -5.040586 -2.700284 -1.101242 34 1 0 -5.304444 -3.292894 -1.977022 35 6 0 -6.044104 -2.347125 -0.198221 36 6 0 -5.680185 -1.567502 0.902659 37 1 0 -6.444109 -1.271648 1.621794 38 6 0 -4.362632 -1.155569 1.121067 39 6 0 -2.726399 -2.725633 -2.012422 40 1 0 -2.034556 -1.913751 -2.267478 41 6 0 -7.470234 -2.807816 -0.389961 42 1 0 -7.680032 -3.697175 0.221968 43 6 0 -4.071877 -0.312680 2.344538 44 1 0 -3.806313 0.716874 2.072042 45 6 0 -1.698518 0.930018 0.459766 46 6 0 -2.475505 1.646387 -0.486215 47 6 0 -2.498399 3.043152 -0.419900 48 1 0 -3.097970 3.586341 -1.150843 49 6 0 -1.776101 3.761099 0.536475 50 6 0 -1.011747 3.037414 1.451685 51 1 0 -0.431965 3.573509 2.201740 52 6 0 -0.962101 1.641156 1.441201 53 6 0 -3.295295 0.973641 -1.563263 54 1 0 -4.230212 0.564214 -1.161314 55 6 0 -1.814687 5.270898 0.561232 56 1 0 -1.319371 5.691020 -0.324636 57 6 0 -0.146343 0.941448 2.503273 58 1 0 0.572221 0.244902 2.061390 59 14 0 -0.001573 -2.255779 -0.006042 60 1 0 -1.307615 5.665994 1.448988 61 1 0 -2.848397 5.640869 0.561295 62 1 0 -4.946733 -0.280792 3.003328 63 1 0 -3.220824 -0.718053 2.907644 64 1 0 -7.664147 -3.071864 -1.436218 65 1 0 -8.182550 -2.029682 -0.088767 66 1 0 -2.106683 -3.570943 -1.687708 67 1 0 -3.263684 -3.029952 -2.918166 68 1 0 -0.380200 1.675701 -3.123791 69 1 0 0.822598 0.358179 -3.179519 70 1 0 1.323030 5.667046 -1.449056 71 1 0 1.317172 5.690213 0.324613 72 1 0 3.518651 1.687644 2.369083 73 1 0 2.730395 0.131831 2.022545 74 1 0 0.407870 1.671585 3.103112 75 1 0 -0.794147 0.353855 3.168415 76 1 0 -3.544497 1.692582 -2.351611 77 1 0 -2.755598 0.135174 -2.013913 78 1 0 2.097080 -3.572997 1.676252 79 1 0 3.254175 -3.043243 2.911709 80 1 0 4.950049 -0.281727 -3.001122 81 1 0 3.223136 -0.715782 -2.908043 82 1 0 7.732850 -2.824769 1.464133 83 1 0 8.172828 -2.162262 -0.129237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245583 0.0641659 0.0496288 Leave Link 202 at Mon Jul 4 12:01:13 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5235.9054783407 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1956530335 Hartrees. Nuclear repulsion after empirical dispersion term = 5235.7098253072 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 12:01:13 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.32D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0951038485 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1092 1093 1107 1108 1108 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 12:08:39 2016, MaxMem= 2147483648 cpu: 3478.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 12:08:40 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000333 0.000296 0.000297 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001147 -0.001150 -0.001044 Ang= 0.22 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.27D-01 Max alpha theta= 3.345 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 12:08:46 2016, MaxMem= 2147483648 cpu: 45.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93215519596 DIIS: error= 5.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93215519596 IErMin= 1 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 68.001 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=3.04D-03 OVMax= 9.30D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 3.44D-05 CP: 1.00D+00 E= -2369.93216773867 Delta-E= -0.000012542712 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93216773867 IErMin= 2 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-01 0.954D+00 Coeff: 0.463D-01 0.954D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.70D-04 DE=-1.25D-05 OVMax= 1.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93179504670 Delta-E= 0.000372691965 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93179504670 IErMin= 1 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.70D-04 DE= 3.73D-04 OVMax= 2.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.56D-05 CP: 1.00D+00 E= -2369.93177924435 Delta-E= 0.000015802349 Rises=F Damp=F DIIS: error= 9.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93179504670 IErMin= 1 ErrMin= 5.65D-05 ErrMax= 9.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D+00 0.372D+00 Coeff: 0.628D+00 0.372D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.19D-03 DE= 1.58D-05 OVMax= 3.44D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.56D-06 CP: 1.00D+00 9.61D-01 E= -2369.93179833569 Delta-E= -0.000019091331 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93179833569 IErMin= 1 ErrMin= 5.65D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-01 0.365D+00 0.587D+00 Coeff: 0.479D-01 0.365D+00 0.587D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=5.23D-04 DE=-1.91D-05 OVMax= 1.39D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 9.97D-01 6.78D-01 E= -2369.93180650199 Delta-E= -0.000008166302 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93180650199 IErMin= 4 ErrMin= 4.78D-05 ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 8.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.257D+00 0.459D+00 0.296D+00 Coeff: -0.125D-01 0.257D+00 0.459D+00 0.296D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.62D-04 DE=-8.17D-06 OVMax= 5.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 1.00D+00 6.68D-01 3.39D-01 E= -2369.93180875846 Delta-E= -0.000002256475 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93180875846 IErMin= 5 ErrMin= 7.72D-06 ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.161D+00 0.290D+00 0.210D+00 0.351D+00 Coeff: -0.109D-01 0.161D+00 0.290D+00 0.210D+00 0.351D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=3.73D-05 DE=-2.26D-06 OVMax= 1.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.00D+00 6.69D-01 4.06D-01 7.50D-01 E= -2369.93180883531 Delta-E= -0.000000076843 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93180883531 IErMin= 6 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 6.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.639D-01 0.116D+00 0.926D-01 0.241D+00 0.492D+00 Coeff: -0.480D-02 0.639D-01 0.116D+00 0.926D-01 0.241D+00 0.492D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=1.23D-05 DE=-7.68D-08 OVMax= 4.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.00D+00 6.70D-01 3.95D-01 7.72D-01 CP: 6.98D-01 E= -2369.93180883932 Delta-E= -0.000000004015 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93180883932 IErMin= 7 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.223D-01 0.404D-01 0.365D-01 0.131D+00 0.404D+00 Coeff-Com: 0.368D+00 Coeff: -0.184D-02 0.223D-01 0.404D-01 0.365D-01 0.131D+00 0.404D+00 Coeff: 0.368D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=6.43D-06 DE=-4.01D-09 OVMax= 2.01D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.00D+00 6.69D-01 4.01D-01 7.69D-01 CP: 7.49D-01 5.09D-01 E= -2369.93180884187 Delta-E= -0.000000002552 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93180884187 IErMin= 8 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03 0.734D-02 0.134D-01 0.136D-01 0.620D-01 0.225D+00 Coeff-Com: 0.263D+00 0.416D+00 Coeff: -0.698D-03 0.734D-02 0.134D-01 0.136D-01 0.620D-01 0.225D+00 Coeff: 0.263D+00 0.416D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.77D-06 DE=-2.55D-09 OVMax= 5.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.00D+00 6.69D-01 3.99D-01 7.71D-01 CP: 7.46D-01 5.83D-01 7.24D-01 E= -2369.93180884217 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93180884217 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.200D-02 0.369D-02 0.430D-02 0.246D-01 0.101D+00 Coeff-Com: 0.133D+00 0.314D+00 0.417D+00 Coeff: -0.236D-03 0.200D-02 0.369D-02 0.430D-02 0.246D-01 0.101D+00 Coeff: 0.133D+00 0.314D+00 0.417D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=5.24D-07 DE=-2.95D-10 OVMax= 1.99D-06 SCF Done: E(RB97D) = -2369.93180884 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0031 KE= 2.362587893593D+03 PE=-1.603105310832D+04 EE= 6.062823580575D+03 Leave Link 502 at Mon Jul 4 12:12:53 2016, MaxMem= 2147483648 cpu: 1956.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 12:12:55 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 12:12:55 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 12:13:50 2016, MaxMem= 2147483648 cpu: 441.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 2.39670976D-04 8.72625358D-01 7.65245417D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000157510 -0.000252544 -0.000126314 2 15 -0.000190958 -0.000080865 0.000205781 3 6 0.000715160 0.000226109 0.000678950 4 6 0.000295925 -0.000269311 0.000102009 5 6 -0.000105870 -0.000723944 -0.000723364 6 1 -0.000056904 -0.000326216 -0.000380508 7 6 0.000045465 -0.000015397 -0.000002947 8 6 -0.000940045 0.000467741 0.000638085 9 1 -0.000332250 0.000202096 0.000267357 10 6 0.000206389 0.000226951 0.000302439 11 6 0.000053795 0.000216647 0.000197330 12 1 0.000412287 0.000458301 -0.000065995 13 6 0.000375376 0.000127775 0.000048036 14 1 -0.000024720 -0.000485580 0.000331189 15 6 0.000010165 -0.000074403 -0.000155433 16 1 0.000144943 0.000442359 -0.000345666 17 6 0.000648875 -0.000961411 0.000694684 18 6 -0.000480457 -0.000156976 -0.000226422 19 6 -0.000592481 0.000316214 -0.000935961 20 1 -0.000226740 0.000146381 -0.000472033 21 6 0.000011224 -0.000181064 -0.000152830 22 6 0.001099498 0.000666108 0.000299538 23 1 0.000254658 0.000285593 0.000265070 24 6 0.000224089 -0.000154000 0.000085125 25 6 0.000110343 0.000343676 -0.000232499 26 1 -0.000373877 0.000151759 0.000090076 27 6 0.000242393 -0.000447317 -0.000053709 28 1 -0.000625735 0.000160240 -0.000056576 29 6 0.000004626 0.000079711 -0.000536616 30 1 0.000605116 -0.000480492 -0.000501184 31 6 -0.000733701 -0.000125815 -0.000785006 32 6 -0.000284950 -0.000350761 -0.000041778 33 6 0.000016846 -0.000495430 0.000942877 34 1 0.000050562 -0.000182224 0.000464068 35 6 -0.000005563 0.000032629 -0.000079108 36 6 0.000953644 0.000190935 -0.000697911 37 1 0.000334246 0.000083655 -0.000320270 38 6 -0.000258515 0.000073522 -0.000366958 39 6 -0.000007144 0.000142640 -0.000247128 40 1 -0.000384550 0.000529127 -0.000098479 41 6 -0.000375666 0.000131997 -0.000097070 42 1 0.000039291 -0.000540006 -0.000243407 43 6 -0.000011525 -0.000003943 0.000161697 44 1 -0.000118877 0.000530966 0.000184669 45 6 -0.000814542 -0.001157253 -0.000343608 46 6 0.000457839 -0.000125459 0.000253975 47 6 0.000620385 0.000586566 0.000771184 48 1 0.000250620 0.000273172 0.000406835 49 6 -0.000057987 -0.000110100 0.000160553 50 6 -0.001042332 0.000590458 -0.000478428 51 1 -0.000254165 0.000179176 -0.000341827 52 6 -0.000220555 -0.000159977 -0.000081254 53 6 -0.000253539 0.000590244 0.000209230 54 1 0.000391725 0.000114287 -0.000075928 55 6 -0.000267728 -0.000392563 0.000200841 56 1 -0.000522129 0.000302359 0.000586128 57 6 0.000214899 0.000168372 0.000423242 58 1 -0.000216598 -0.000159479 0.000594880 59 14 -0.000034453 -0.000439321 0.000038449 60 1 -0.000265521 0.000058598 -0.000558964 61 1 0.000633073 0.000139105 -0.000001839 62 1 0.000598993 -0.000074287 -0.000377095 63 1 -0.000457995 -0.000315751 -0.000246226 64 1 0.000037948 -0.000022111 0.000635117 65 1 0.000382057 0.000424716 -0.000224432 66 1 -0.000291442 -0.000537296 -0.000227765 67 1 0.000252684 -0.000056615 0.000641958 68 1 0.000174902 0.000459801 0.000408797 69 1 -0.000450888 -0.000437366 0.000235565 70 1 0.000268161 0.000220240 0.000505881 71 1 0.000542772 0.000052006 -0.000639279 72 1 -0.000020209 0.000466999 -0.000719780 73 1 -0.000017080 -0.000286946 -0.000164918 74 1 -0.000179114 0.000280296 -0.000462453 75 1 0.000493483 -0.000529930 -0.000107086 76 1 0.000055759 0.000708999 0.000517051 77 1 -0.000274040 -0.000231172 0.000339245 78 1 0.000255564 -0.000454502 0.000384888 79 1 -0.000257728 -0.000253405 -0.000587665 80 1 -0.000596412 0.000086029 0.000380578 81 1 0.000428658 -0.000246336 0.000345307 82 1 -0.000074580 -0.000093787 -0.000617225 83 1 -0.000372384 0.000456800 0.000202259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157253 RMS 0.000396385 Leave Link 716 at Mon Jul 4 12:13:50 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019605138 RMS 0.001406577 Search for a local minimum. Step number 13 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14066D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 13 ITU= 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00385 0.00459 0.00464 0.00472 Eigenvalues --- 0.00479 0.00491 0.00491 0.00499 0.00505 Eigenvalues --- 0.00505 0.00511 0.00514 0.00768 0.00774 Eigenvalues --- 0.01075 0.01277 0.01279 0.01286 0.01308 Eigenvalues --- 0.01322 0.01335 0.01338 0.01366 0.01385 Eigenvalues --- 0.01387 0.01403 0.01436 0.01488 0.01497 Eigenvalues --- 0.01498 0.01521 0.01645 0.01785 0.01802 Eigenvalues --- 0.01828 0.01834 0.01958 0.01965 0.01970 Eigenvalues --- 0.01973 0.02038 0.02039 0.02048 0.02049 Eigenvalues --- 0.02049 0.02051 0.02058 0.02058 0.02075 Eigenvalues --- 0.02083 0.02084 0.02171 0.06296 0.06858 Eigenvalues --- 0.06979 0.06991 0.07008 0.07010 0.07020 Eigenvalues --- 0.07024 0.07031 0.07035 0.07051 0.07068 Eigenvalues --- 0.07072 0.07079 0.07081 0.07087 0.07095 Eigenvalues --- 0.07098 0.07100 0.07106 0.07114 0.07114 Eigenvalues --- 0.07121 0.07128 0.07798 0.10170 0.13424 Eigenvalues --- 0.14623 0.15962 0.15985 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16027 0.16154 0.16265 0.16975 0.19018 Eigenvalues --- 0.19507 0.21026 0.22205 0.23239 0.23437 Eigenvalues --- 0.23438 0.23452 0.23469 0.23479 0.23480 Eigenvalues --- 0.23481 0.23727 0.23806 0.23837 0.23894 Eigenvalues --- 0.24129 0.24511 0.24846 0.24917 0.24969 Eigenvalues --- 0.24984 0.24987 0.24988 0.24990 0.24993 Eigenvalues --- 0.24993 0.24994 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.25243 0.28300 0.28806 Eigenvalues --- 0.29466 0.29996 0.30060 0.30124 0.30155 Eigenvalues --- 0.30293 0.30305 0.30355 0.30391 0.30397 Eigenvalues --- 0.30791 0.30974 0.31953 0.32992 0.33211 Eigenvalues --- 0.33219 0.33234 0.33262 0.33303 0.33328 Eigenvalues --- 0.33350 0.33362 0.33368 0.33406 0.33412 Eigenvalues --- 0.33420 0.33422 0.33426 0.33429 0.33447 Eigenvalues --- 0.33456 0.33461 0.33462 0.33464 0.33467 Eigenvalues --- 0.33478 0.33495 0.33499 0.33517 0.33524 Eigenvalues --- 0.33590 0.33596 0.33614 0.33619 0.33738 Eigenvalues --- 0.33891 0.33967 0.34388 0.34459 0.34468 Eigenvalues --- 0.34520 0.34536 0.34543 0.34555 0.34618 Eigenvalues --- 0.34734 0.35348 0.39028 0.39480 0.39844 Eigenvalues --- 0.40110 0.40169 0.40211 0.40536 0.41439 Eigenvalues --- 0.42771 0.42810 0.43102 0.43387 0.44043 Eigenvalues --- 0.44191 0.44413 0.44724 0.44799 0.44834 Eigenvalues --- 0.45169 0.45224 0.45237 0.45347 0.45505 Eigenvalues --- 0.45870 0.66654 20.48876 RFO step: Lambda=-1.08004065D-03 EMin= 1.68938678D-03 Quartic linear search produced a step of 0.01486. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.08251742 RMS(Int)= 0.00100358 Iteration 2 RMS(Cart)= 0.00327071 RMS(Int)= 0.00004173 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00004172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004172 ITry= 1 IFail=0 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46619 -0.00035 0.00000 -0.00089 -0.00089 3.46530 R2 3.46434 0.00067 -0.00000 -0.00065 -0.00065 3.46369 R3 4.16920 -0.00142 0.00002 0.00755 0.00758 4.17678 R4 3.46623 -0.00037 0.00000 -0.00090 -0.00090 3.46533 R5 3.46439 0.00080 -0.00000 -0.00068 -0.00068 3.46371 R6 4.16993 -0.00139 0.00002 0.00750 0.00752 4.17745 R7 2.68260 0.00044 -0.00000 -0.00052 -0.00052 2.68209 R8 2.68550 0.00093 -0.00000 0.00030 0.00030 2.68580 R9 2.64478 0.00065 0.00000 0.00137 0.00138 2.64616 R10 2.85750 0.00037 -0.00001 -0.00202 -0.00203 2.85547 R11 2.05971 0.00050 0.00000 0.00186 0.00186 2.06157 R12 2.63922 0.00110 0.00001 0.00315 0.00315 2.64237 R13 2.63805 0.00111 0.00001 0.00303 0.00304 2.64109 R14 2.85527 0.00009 -0.00001 -0.00416 -0.00417 2.85109 R15 2.05974 0.00047 0.00000 0.00188 0.00188 2.06162 R16 2.64320 0.00090 0.00000 0.00184 0.00185 2.64505 R17 2.86076 0.00031 -0.00001 -0.00181 -0.00181 2.85894 R18 2.07259 0.00060 0.00000 0.00148 0.00148 2.07407 R19 2.07356 0.00064 0.00000 0.00141 0.00141 2.07497 R20 2.07148 0.00069 0.00000 0.00105 0.00105 2.07253 R21 2.07830 0.00058 0.00000 0.00120 0.00121 2.07951 R22 2.07318 0.00062 0.00000 0.00114 0.00115 2.07433 R23 2.07185 0.00062 0.00000 0.00103 0.00103 2.07288 R24 2.07421 0.00056 0.00000 0.00149 0.00150 2.07570 R25 2.07044 0.00071 0.00000 0.00115 0.00115 2.07159 R26 2.07503 0.00060 0.00000 0.00126 0.00126 2.07629 R27 2.68030 0.00248 0.00001 0.00258 0.00259 2.68289 R28 2.67990 0.00040 -0.00001 -0.00200 -0.00200 2.67790 R29 2.64285 0.00069 0.00000 0.00100 0.00100 2.64385 R30 2.85627 0.00046 -0.00000 -0.00007 -0.00007 2.85620 R31 2.06042 0.00054 0.00000 0.00197 0.00197 2.06239 R32 2.64011 0.00079 0.00001 0.00313 0.00313 2.64325 R33 2.63583 0.00075 0.00001 0.00247 0.00247 2.63830 R34 2.85443 0.00002 -0.00001 -0.00424 -0.00425 2.85018 R35 2.05809 0.00046 0.00001 0.00225 0.00225 2.06034 R36 2.64027 0.00067 0.00001 0.00217 0.00218 2.64246 R37 2.85519 -0.00002 -0.00001 -0.00332 -0.00333 2.85185 R38 2.07292 0.00032 0.00000 0.00141 0.00141 2.07433 R39 2.07050 0.00085 0.00000 0.00127 0.00128 2.07177 R40 2.06791 0.00027 0.00000 0.00077 0.00078 2.06868 R41 2.07477 0.00064 0.00000 0.00133 0.00133 2.07610 R42 2.07124 0.00061 0.00000 0.00132 0.00132 2.07256 R43 2.07578 0.00082 -0.00000 0.00010 0.00010 2.07588 R44 2.06718 0.00086 0.00000 0.00061 0.00061 2.06779 R45 2.07011 0.00062 0.00000 0.00087 0.00087 2.07098 R46 2.07643 0.00062 0.00000 0.00130 0.00130 2.07773 R47 2.68040 0.00042 -0.00000 -0.00049 -0.00049 2.67992 R48 2.68776 0.00087 -0.00000 0.00020 0.00020 2.68796 R49 2.64694 0.00063 0.00000 0.00137 0.00137 2.64831 R50 2.85754 0.00033 -0.00001 -0.00209 -0.00209 2.85545 R51 2.05954 0.00050 0.00000 0.00189 0.00190 2.06144 R52 2.63698 0.00114 0.00001 0.00312 0.00312 2.64010 R53 2.64034 0.00108 0.00001 0.00307 0.00308 2.64342 R54 2.85520 0.00009 -0.00001 -0.00418 -0.00419 2.85101 R55 2.05994 0.00047 0.00000 0.00184 0.00184 2.06179 R56 2.64112 0.00089 0.00000 0.00185 0.00185 2.64297 R57 2.86085 0.00032 -0.00001 -0.00174 -0.00175 2.85910 R58 2.07255 0.00064 0.00000 0.00147 0.00147 2.07402 R59 2.07357 0.00064 0.00000 0.00141 0.00141 2.07498 R60 2.07152 0.00069 0.00000 0.00106 0.00106 2.07258 R61 2.07821 0.00059 0.00000 0.00124 0.00124 2.07945 R62 2.07179 0.00063 0.00000 0.00106 0.00106 2.07286 R63 2.07320 0.00061 0.00000 0.00112 0.00112 2.07432 R64 2.07419 0.00056 0.00000 0.00152 0.00153 2.07572 R65 2.07043 0.00071 0.00000 0.00115 0.00115 2.07158 R66 2.07501 0.00061 0.00000 0.00127 0.00128 2.07628 R67 2.68033 0.00256 0.00001 0.00263 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-0.00088 -0.00001 -0.00003 -0.00553 -0.00555 -0.00642 D107 -0.00610 0.00008 0.00001 0.00377 0.00378 -0.00232 D108 3.10982 0.00008 -0.00001 0.00021 0.00021 3.11002 D109 3.11084 -0.00001 0.00001 0.00321 0.00323 3.11408 D110 -0.01887 0.00004 -0.00001 -0.00058 -0.00058 -0.01945 D111 -0.00220 -0.00008 -0.00000 -0.00203 -0.00204 -0.00424 D112 -3.13191 -0.00002 -0.00002 -0.00583 -0.00585 -3.13776 D113 3.13129 -0.00003 -0.00001 -0.00295 -0.00296 3.12833 D114 0.00585 -0.00003 -0.00001 -0.00327 -0.00327 0.00258 D115 0.01369 -0.00002 0.00001 0.00047 0.00048 0.01417 D116 -3.11175 -0.00002 0.00001 0.00015 0.00017 -3.11158 D117 -0.71026 0.00010 0.00004 0.01521 0.01525 -0.69501 D118 1.36676 -0.00001 0.00004 0.01293 0.01296 1.37972 D119 -2.82353 0.00004 0.00004 0.01375 0.01379 -2.80974 D120 2.40607 0.00010 0.00002 0.01163 0.01165 2.41772 D121 -1.80010 -0.00001 0.00002 0.00934 0.00936 -1.79074 D122 0.29281 0.00004 0.00002 0.01017 0.01019 0.30299 D123 0.00288 -0.00002 0.00000 0.00088 0.00088 0.00376 D124 -3.12251 -0.00001 -0.00000 -0.00079 -0.00079 -3.12330 D125 -3.12249 -0.00001 0.00000 0.00058 0.00059 -3.12190 D126 0.03531 -0.00001 -0.00000 -0.00109 -0.00109 0.03422 D127 3.13561 0.00001 0.00000 0.00072 0.00072 3.13633 D128 -0.01166 0.00002 0.00000 0.00096 0.00096 -0.01070 D129 -0.02215 0.00000 0.00001 0.00238 0.00239 -0.01976 D130 3.11377 0.00002 0.00001 0.00262 0.00263 3.11639 D131 1.70602 -0.00002 -0.00000 -0.00173 -0.00173 1.70430 D132 -0.38250 -0.00001 -0.00000 -0.00140 -0.00140 -0.38390 D133 -2.49576 -0.00001 -0.00001 -0.00271 -0.00272 -2.49848 D134 -1.41881 -0.00002 -0.00001 -0.00342 -0.00343 -1.42224 D135 2.77586 -0.00001 -0.00001 -0.00310 -0.00311 2.77275 D136 0.66259 -0.00001 -0.00001 -0.00441 -0.00442 0.65817 D137 0.01141 0.00002 -0.00000 -0.00036 -0.00036 0.01105 D138 -3.14155 -0.00003 0.00002 0.00326 0.00327 -3.13828 D139 -3.13583 0.00003 -0.00000 -0.00012 -0.00012 -3.13594 D140 -0.00560 -0.00002 0.00002 0.00350 0.00352 -0.00208 D141 1.19467 -0.00004 0.00002 0.00504 0.00507 1.19974 D142 -2.98369 -0.00004 0.00002 0.00499 0.00501 -2.97868 D143 -0.87809 -0.00001 0.00002 0.00595 0.00598 -0.87211 D144 -1.93519 0.00002 0.00000 0.00132 0.00132 -1.93386 D145 0.16964 0.00002 0.00000 0.00127 0.00127 0.17091 D146 2.27524 0.00004 0.00001 0.00223 0.00223 2.27748 D147 3.08454 0.00145 -0.00008 -0.01990 -0.02000 3.06454 D148 -0.04789 0.00083 -0.00005 -0.01341 -0.01347 -0.06136 D149 -0.00515 -0.00005 0.00000 0.00483 0.00485 -0.00030 D150 -3.13757 -0.00068 0.00004 0.01132 0.01137 -3.12620 D151 -3.09805 -0.00161 0.00007 0.01475 0.01480 -3.08325 D152 0.01761 -0.00122 0.00004 -0.00049 -0.00043 0.01718 D153 -0.00582 -0.00002 -0.00001 -0.00868 -0.00870 -0.01451 D154 3.10984 0.00038 -0.00004 -0.02392 -0.02393 3.08592 D155 3.14139 -0.00027 0.00001 0.00243 0.00244 -3.13935 D156 0.00928 0.00020 -0.00000 -0.00254 -0.00255 0.00673 D157 -0.00889 0.00035 -0.00002 -0.00370 -0.00372 -0.01261 D158 -3.14101 0.00081 -0.00004 -0.00867 -0.00871 3.13347 D159 1.35439 0.00053 0.00003 0.01507 0.01510 1.36949 D160 -2.82859 0.00038 0.00002 0.01073 0.01074 -2.81784 D161 -0.72335 0.00026 0.00003 0.01446 0.01449 -0.70887 D162 -1.77811 -0.00010 0.00007 0.02151 0.02158 -1.75652 D163 0.32211 -0.00025 0.00005 0.01718 0.01723 0.33933 D164 2.42734 -0.00037 0.00007 0.02090 0.02097 2.44831 D165 -0.00208 -0.00027 0.00002 0.00398 0.00400 0.00192 D166 3.12743 -0.00047 0.00005 0.01703 0.01710 -3.13866 D167 -3.13413 0.00020 -0.00000 -0.00101 -0.00102 -3.13515 D168 -0.00461 -0.00001 0.00003 0.01204 0.01207 0.00746 D169 3.13179 -0.00009 0.00003 0.01143 0.01145 -3.13994 D170 -0.00955 0.00020 -0.00003 -0.00805 -0.00808 -0.01762 D171 0.00236 0.00012 -0.00001 -0.00176 -0.00174 0.00063 D172 -3.13897 0.00041 -0.00006 -0.02123 -0.02126 3.12295 D173 -1.18041 0.00003 -0.00001 -0.00288 -0.00289 -1.18330 D174 3.00738 0.00011 -0.00002 -0.00546 -0.00549 3.00190 D175 0.89981 0.00009 -0.00002 -0.00515 -0.00518 0.89463 D176 1.94865 -0.00018 0.00003 0.01065 0.01069 1.95935 D177 -0.14674 -0.00010 0.00002 0.00807 0.00810 -0.13864 D178 -2.25432 -0.00012 0.00002 0.00838 0.00841 -2.24590 D179 0.01348 -0.00006 0.00002 0.01050 0.01053 0.02401 D180 -3.10318 -0.00040 0.00006 0.02524 0.02531 -3.07787 D181 -3.12786 0.00023 -0.00003 -0.00885 -0.00887 -3.13672 D182 0.03866 -0.00012 0.00000 0.00589 0.00591 0.04458 D183 0.95690 -0.00022 0.00006 0.01946 0.01952 0.97642 D184 3.05778 -0.00015 0.00007 0.02541 0.02548 3.08326 D185 -1.11885 0.00004 0.00008 0.02752 0.02760 -1.09124 D186 -2.21044 0.00017 0.00002 0.00426 0.00428 -2.20616 D187 -0.10956 0.00024 0.00004 0.01020 0.01024 -0.09932 D188 1.99700 0.00043 0.00004 0.01232 0.01236 2.00936 Item Value Threshold Converged? Maximum Force 0.019605 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.406500 0.001800 NO RMS Displacement 0.083444 0.001200 NO Predicted change in Energy=-4.824707D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 12:13:53 2016, MaxMem= 2147483648 cpu: 17.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.32D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.668384 -0.900232 -0.456271 2 15 0 -1.669415 -0.900531 0.493308 3 6 0 3.371474 -1.519048 -0.174822 4 6 0 3.752199 -2.324940 0.929712 5 6 0 5.091937 -2.712863 1.053864 6 1 0 5.377232 -3.321191 1.913332 7 6 0 6.075318 -2.336493 0.133806 8 6 0 5.680637 -1.536722 -0.942247 9 1 0 6.426460 -1.222801 -1.673957 10 6 0 4.354957 -1.125227 -1.122269 11 6 0 2.794622 -2.765682 2.012331 12 1 0 2.100815 -1.962187 2.290977 13 6 0 7.504483 -2.794373 0.289086 14 1 0 7.640283 -3.807360 -0.118783 15 6 0 4.029631 -0.264264 -2.322992 16 1 0 3.771032 0.762286 -2.030018 17 6 0 1.687609 0.930959 -0.379374 18 6 0 2.460249 1.649567 0.570496 19 6 0 2.487366 3.046409 0.496496 20 1 0 3.086253 3.590954 1.228545 21 6 0 1.776484 3.763111 -0.471736 22 6 0 1.015649 3.034101 -1.387621 23 1 0 0.451882 3.566989 -2.153727 24 6 0 0.965413 1.636747 -1.373566 25 6 0 3.280079 0.980720 1.649829 26 1 0 4.225329 0.588226 1.253131 27 6 0 1.833719 5.269447 -0.521680 28 1 0 2.872019 5.628492 -0.520539 29 6 0 0.178909 0.929633 -2.450086 30 1 0 -0.555622 0.242001 -2.020021 31 6 0 -3.364812 -1.526768 0.183158 32 6 0 -3.721150 -2.342312 -0.920954 33 6 0 -5.057936 -2.736909 -1.066869 34 1 0 -5.325059 -3.353711 -1.926047 35 6 0 -6.059262 -2.357481 -0.169531 36 6 0 -5.687929 -1.546682 0.908179 37 1 0 -6.448206 -1.229481 1.623549 38 6 0 -4.368432 -1.128861 1.109253 39 6 0 -2.743176 -2.788141 -1.983045 40 1 0 -2.043719 -1.986285 -2.252027 41 6 0 -7.484900 -2.819473 -0.343513 42 1 0 -7.696022 -3.693262 0.291147 43 6 0 -4.067781 -0.256292 2.308133 44 1 0 -3.804030 0.767640 2.010588 45 6 0 -1.691264 0.929633 0.395343 46 6 0 -2.413073 1.635254 -0.603069 47 6 0 -2.449022 3.032659 -0.545348 48 1 0 -3.007840 3.567280 -1.315411 49 6 0 -1.795137 3.762154 0.453020 50 6 0 -1.083482 3.045722 1.417112 51 1 0 -0.565444 3.588737 2.207987 52 6 0 -1.027653 1.648512 1.420479 53 6 0 -3.166195 0.952409 -1.721606 54 1 0 -4.130282 0.557281 -1.376261 55 6 0 -1.860380 5.268672 0.483782 56 1 0 -1.321310 5.705675 -0.367778 57 6 0 -0.303763 0.955359 2.548815 58 1 0 0.453590 0.262307 2.170233 59 14 0 0.004966 -2.269693 0.036520 60 1 0 -1.415620 5.666518 1.403982 61 1 0 -2.898355 5.623363 0.422244 62 1 0 -4.936357 -0.206306 2.975070 63 1 0 -3.211060 -0.646241 2.874840 64 1 0 -7.684503 -3.110174 -1.382195 65 1 0 -8.195920 -2.033315 -0.058366 66 1 0 -2.128307 -3.631082 -1.640908 67 1 0 -3.278114 -3.107688 -2.885609 68 1 0 -0.351029 1.652603 -3.080572 69 1 0 0.840225 0.323877 -3.086164 70 1 0 1.337818 5.655854 -1.420368 71 1 0 1.339997 5.713588 0.353361 72 1 0 3.515710 1.697728 2.445019 73 1 0 2.753947 0.129461 2.093575 74 1 0 0.189672 1.686357 3.199369 75 1 0 -1.000482 0.357478 3.153770 76 1 0 -3.360188 1.661470 -2.534971 77 1 0 -2.610658 0.100944 -2.127548 78 1 0 2.172772 -3.609577 1.685512 79 1 0 3.346496 -3.081563 2.905910 80 1 0 4.884671 -0.219993 -3.007594 81 1 0 3.162083 -0.660223 -2.868680 82 1 0 7.797799 -2.829449 1.346278 83 1 0 8.195657 -2.129316 -0.243092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245588 0.0640127 0.0494434 Leave Link 202 at Mon Jul 4 12:13:53 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.2423841597 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1953143370 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.0470698227 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 12:13:53 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.16D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.96D-07 NDBF= 5165 NBFD= 5165 NRank= 5118 NBFDU= 5118 S*AI*S= 14.1063400883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1078 1082 1082 1095 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 12:21:04 2016, MaxMem= 2147483648 cpu: 3401.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 12:21:04 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001214 0.001011 -0.001234 Ang= 0.23 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58443768810 Leave Link 401 at Mon Jul 4 12:21:20 2016, MaxMem= 2147483648 cpu: 120.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.91409099082 DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.91409099082 IErMin= 1 ErrMin= 2.49D-03 ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 GapD= 0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-04 MaxDP=9.79D-03 OVMax= 2.60D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.53D-04 CP: 9.99D-01 E= -2369.93127578809 Delta-E= -0.017184797266 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93127578809 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.713D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.712D-02 0.993D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=3.54D-03 DE=-1.72D-02 OVMax= 1.00D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.88D-05 CP: 9.99D-01 9.84D-01 E= -2369.93084210489 Delta-E= 0.000433683202 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93127578809 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-04 BMatP= 9.14D-05 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 Coeff-Com: -0.154D-02 0.699D+00 0.302D+00 Coeff-En: 0.000D+00 0.784D+00 0.216D+00 Coeff: -0.467D-03 0.759D+00 0.242D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.41D-03 DE= 4.34D-04 OVMax= 7.19D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.50D-06 CP: 9.99D-01 9.91D-01 4.93D-01 E= -2369.93136829328 Delta-E= -0.000526188399 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93136829328 IErMin= 4 ErrMin= 5.74D-05 ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 9.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.386D+00 0.114D+00 0.501D+00 Coeff: -0.136D-02 0.386D+00 0.114D+00 0.501D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=7.28D-04 DE=-5.26D-04 OVMax= 1.89D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.93116237937 Delta-E= 0.000205913920 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93116237937 IErMin= 1 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=7.28D-04 DE= 2.06D-04 OVMax= 4.61D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 E= -2369.93110895855 Delta-E= 0.000053420816 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93116237937 IErMin= 1 ErrMin= 6.01D-05 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-05 BMatP= 1.19D-05 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: 0.720D+00 0.280D+00 Coeff-En: 0.803D+00 0.197D+00 Coeff: 0.770D+00 0.230D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=1.20D-03 DE= 5.34D-05 OVMax= 3.99D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.13D-06 CP: 1.00D+00 9.61D-01 E= -2369.93117670176 Delta-E= -0.000067743209 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93117670176 IErMin= 3 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00 0.863D-01 0.807D+00 Coeff: 0.107D+00 0.863D-01 0.807D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.18D-04 DE=-6.77D-05 OVMax= 9.06D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 9.85D-01 9.09D-01 E= -2369.93117564789 Delta-E= 0.000001053869 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93117670176 IErMin= 3 ErrMin= 2.13D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 8.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-02 0.293D-01 0.607D+00 0.372D+00 Coeff: -0.843D-02 0.293D-01 0.607D+00 0.372D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.29D-04 DE= 1.05D-06 OVMax= 5.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.25D-07 CP: 1.00D+00 9.88D-01 9.61D-01 4.26D-01 E= -2369.93117765254 Delta-E= -0.000002004653 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93117765254 IErMin= 5 ErrMin= 7.66D-06 ErrMax= 7.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-08 BMatP= 8.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-02 0.166D-01 0.385D+00 0.259D+00 0.349D+00 Coeff: -0.985D-02 0.166D-01 0.385D+00 0.259D+00 0.349D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=4.37D-05 DE=-2.00D-06 OVMax= 1.03D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 9.89D-01 9.59D-01 4.72D-01 6.88D-01 E= -2369.93117773866 Delta-E= -0.000000086122 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93117773866 IErMin= 6 ErrMin= 3.47D-06 ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 8.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.761D-02 0.186D+00 0.132D+00 0.259D+00 0.421D+00 Coeff: -0.543D-02 0.761D-02 0.186D+00 0.132D+00 0.259D+00 0.421D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.31D-05 DE=-8.61D-08 OVMax= 3.53D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.38D-08 CP: 1.00D+00 9.89D-01 9.60D-01 4.68D-01 7.21D-01 CP: 7.15D-01 E= -2369.93117774789 Delta-E= -0.000000009226 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93117774789 IErMin= 7 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.294D-02 0.757D-01 0.565D-01 0.139D+00 0.330D+00 Coeff-Com: 0.399D+00 Coeff: -0.248D-02 0.294D-02 0.757D-01 0.565D-01 0.139D+00 0.330D+00 Coeff: 0.399D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=3.12D-06 DE=-9.23D-09 OVMax= 1.43D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 9.89D-01 9.59D-01 4.68D-01 7.12D-01 CP: 7.66D-01 6.78D-01 E= -2369.93117775047 Delta-E= -0.000000002583 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93117775047 IErMin= 8 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-03 0.755D-03 0.208D-01 0.165D-01 0.496D-01 0.150D+00 Coeff-Com: 0.273D+00 0.491D+00 Coeff: -0.796D-03 0.755D-03 0.208D-01 0.165D-01 0.496D-01 0.150D+00 Coeff: 0.273D+00 0.491D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.42D-06 DE=-2.58D-09 OVMax= 4.64D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 9.89D-01 9.60D-01 4.69D-01 7.16D-01 CP: 7.60D-01 6.86D-01 6.85D-01 E= -2369.93117775077 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93117775077 IErMin= 9 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.177D-03 0.528D-02 0.449D-02 0.169D-01 0.598D-01 Coeff-Com: 0.131D+00 0.322D+00 0.461D+00 Coeff: -0.249D-03 0.177D-03 0.528D-02 0.449D-02 0.169D-01 0.598D-01 Coeff: 0.131D+00 0.322D+00 0.461D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=7.02D-07 DE=-2.93D-10 OVMax= 2.78D-06 SCF Done: E(RB97D) = -2369.93117775 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0031 KE= 2.362508047879D+03 PE=-1.602567828918D+04 EE= 6.060191993728D+03 Leave Link 502 at Mon Jul 4 12:25:53 2016, MaxMem= 2147483648 cpu: 2158.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 12:25:54 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 12:25:54 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 12:26:48 2016, MaxMem= 2147483648 cpu: 432.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-8.73040485D-03 8.90143731D-01-9.37552860D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001790854 -0.000525208 -0.000435166 2 15 -0.001590754 -0.000563599 0.000333352 3 6 0.001549930 0.000662724 -0.000081139 4 6 -0.000858647 0.000447343 0.000040233 5 6 -0.000494453 -0.001070440 -0.000798185 6 1 -0.000066613 0.000058246 0.000079534 7 6 0.002638149 0.000823341 0.000175680 8 6 -0.001114219 0.000490411 0.000732360 9 1 0.000047070 -0.000127452 -0.000105498 10 6 -0.000490071 -0.000462520 -0.000327313 11 6 0.000951018 -0.000270333 -0.000474237 12 1 -0.000069459 0.000329536 0.000105252 13 6 -0.000980575 -0.000475148 -0.000097684 14 1 0.000177735 -0.000211124 0.000255204 15 6 0.000007236 0.000994293 0.000577510 16 1 0.000016535 -0.000121935 -0.000458881 17 6 -0.001482777 -0.001481130 0.000925713 18 6 0.000360030 0.000006885 0.000639643 19 6 -0.000457123 0.001025224 -0.001183244 20 1 0.000069577 0.000022042 0.000065363 21 6 0.000037599 -0.002883810 0.000692718 22 6 0.000566244 0.000903784 0.001221416 23 1 0.000043340 -0.000218642 -0.000367928 24 6 -0.000467878 0.001473731 -0.000025733 25 6 -0.000118184 -0.000242431 -0.000620562 26 1 -0.000068148 0.000127479 0.000451372 27 6 0.000155979 0.000961381 -0.000515954 28 1 -0.000382044 -0.000150072 0.000142470 29 6 -0.000164690 -0.000640999 0.000603276 30 1 -0.001059887 0.000130799 -0.000218234 31 6 -0.001428319 0.001179889 -0.000003198 32 6 0.000856862 0.000544628 -0.000035293 33 6 0.000433346 -0.000860704 0.001118227 34 1 0.000078275 0.000022675 -0.000106625 35 6 -0.002593272 0.000858241 -0.000532586 36 6 0.001158446 0.000166092 -0.000772405 37 1 -0.000057321 -0.000063632 0.000112681 38 6 0.000595408 -0.000232327 0.000532344 39 6 -0.001033737 -0.000063581 0.000491231 40 1 0.000095503 0.000022835 -0.000103757 41 6 0.001038304 -0.000418765 0.000092356 42 1 -0.000192966 -0.000278006 -0.000167283 43 6 0.000090459 0.000703120 -0.000812029 44 1 0.000002152 0.000024428 0.000480649 45 6 0.002100253 -0.001473912 -0.000563725 46 6 0.000121574 -0.000007012 -0.000909367 47 6 0.000425436 0.001172119 0.000877950 48 1 -0.000094790 0.000019725 -0.000109832 49 6 0.000077103 -0.003027551 0.000459869 50 6 -0.000524257 0.000577467 -0.001581765 51 1 -0.000117435 0.000025069 0.000348380 52 6 0.000580934 0.001397368 -0.000077123 53 6 0.001047414 -0.000650627 0.000212727 54 1 0.000190621 -0.000088497 -0.000762584 55 6 -0.000111742 0.001094377 0.000156648 56 1 -0.000830712 0.000229204 0.000562276 57 6 -0.001117254 -0.000263351 -0.000135753 58 1 -0.001651247 -0.000149315 0.000683675 59 14 -0.000051728 0.000407752 0.000136217 60 1 -0.000171891 -0.000070432 -0.000117491 61 1 0.000391311 -0.000229788 -0.000060283 62 1 0.000439316 -0.000262074 0.000009920 63 1 -0.000163901 -0.000390408 0.000087886 64 1 -0.000036011 0.000081446 0.000333186 65 1 0.000083553 0.000332136 -0.000039422 66 1 -0.000048620 -0.000317548 -0.000392462 67 1 0.000370034 -0.000045884 0.000236832 68 1 0.000303301 0.000251915 -0.000197604 69 1 -0.000760130 0.000193415 -0.000224436 70 1 0.000158325 -0.000027401 0.000143243 71 1 0.000756819 0.000019404 -0.000658020 72 1 0.000162559 0.000366402 -0.000376146 73 1 0.001011848 -0.000366151 0.000231543 74 1 -0.000163799 0.000504192 -0.000109329 75 1 0.000538656 0.000204364 0.000172792 76 1 -0.000158055 0.000343132 0.000269544 77 1 0.000423827 0.000025529 -0.000350645 78 1 0.000079848 -0.000145423 0.000477663 79 1 -0.000389550 -0.000110143 -0.000195570 80 1 -0.000448761 -0.000241913 0.000065332 81 1 0.000073412 -0.000395521 0.000056643 82 1 0.000033716 0.000083490 -0.000332380 83 1 -0.000118891 0.000317171 0.000045959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027551 RMS 0.000682733 Leave Link 716 at Mon Jul 4 12:26:49 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006459194 RMS 0.001020615 Search for a local minimum. Step number 14 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10206D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 DE= 6.31D-04 DEPred=-4.82D-04 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.15D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73801. Iteration 1 RMS(Cart)= 0.06149833 RMS(Int)= 0.00055480 Iteration 2 RMS(Cart)= 0.00171597 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000806 ITry= 1 IFail=0 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46530 -0.00067 0.00066 0.00000 0.00066 3.46595 R2 3.46369 -0.00068 0.00048 0.00000 0.00048 3.46417 R3 4.17678 -0.00102 -0.00559 0.00000 -0.00559 4.17118 R4 3.46533 -0.00047 0.00066 0.00000 0.00066 3.46600 R5 3.46371 -0.00023 0.00050 0.00000 0.00050 3.46421 R6 4.17745 -0.00067 -0.00555 0.00000 -0.00555 4.17190 R7 2.68209 0.00036 0.00038 0.00000 0.00038 2.68247 R8 2.68580 0.00093 -0.00022 0.00000 -0.00022 2.68558 R9 2.64616 -0.00015 -0.00102 0.00000 -0.00102 2.64514 R10 2.85547 0.00050 0.00150 0.00000 0.00150 2.85697 R11 2.06157 -0.00008 -0.00137 0.00000 -0.00137 2.06020 R12 2.64237 -0.00020 -0.00233 0.00000 -0.00233 2.64005 R13 2.64109 0.00001 -0.00224 0.00000 -0.00224 2.63885 R14 2.85109 0.00094 0.00308 0.00000 0.00308 2.85417 R15 2.06162 -0.00014 -0.00139 0.00000 -0.00139 2.06023 R16 2.64505 0.00004 -0.00136 0.00000 -0.00136 2.64369 R17 2.85894 0.00028 0.00134 0.00000 0.00134 2.86028 R18 2.07407 0.00014 -0.00109 0.00000 -0.00109 2.07298 R19 2.07497 0.00036 -0.00104 0.00000 -0.00104 2.07393 R20 2.07253 0.00038 -0.00077 0.00000 -0.00077 2.07176 R21 2.07951 0.00028 -0.00089 0.00000 -0.00089 2.07862 R22 2.07433 0.00029 -0.00085 0.00000 -0.00085 2.07348 R23 2.07288 0.00031 -0.00076 0.00000 -0.00076 2.07212 R24 2.07570 0.00009 -0.00110 0.00000 -0.00110 2.07460 R25 2.07159 0.00036 -0.00085 0.00000 -0.00085 2.07074 R26 2.07629 0.00020 -0.00093 0.00000 -0.00093 2.07536 R27 2.68289 -0.00054 -0.00191 0.00000 -0.00191 2.68098 R28 2.67790 0.00003 0.00148 0.00000 0.00148 2.67937 R29 2.64385 0.00010 -0.00074 0.00000 -0.00074 2.64311 R30 2.85620 -0.00024 0.00005 0.00000 0.00005 2.85625 R31 2.06239 -0.00008 -0.00145 0.00000 -0.00145 2.06094 R32 2.64325 -0.00004 -0.00231 0.00000 -0.00231 2.64094 R33 2.63830 0.00001 -0.00182 0.00000 -0.00182 2.63648 R34 2.85018 0.00091 0.00314 0.00000 0.00314 2.85331 R35 2.06034 -0.00034 -0.00166 0.00000 -0.00166 2.05868 R36 2.64246 -0.00041 -0.00161 0.00000 -0.00161 2.64084 R37 2.85185 -0.00079 0.00246 0.00000 0.00246 2.85432 R38 2.07433 0.00019 -0.00104 0.00000 -0.00104 2.07329 R39 2.07177 0.00048 -0.00094 0.00000 -0.00094 2.07083 R40 2.06868 0.00074 -0.00057 0.00000 -0.00057 2.06811 R41 2.07610 0.00029 -0.00098 0.00000 -0.00098 2.07512 R42 2.07256 0.00016 -0.00097 0.00000 -0.00097 2.07159 R43 2.07588 0.00093 -0.00008 0.00000 -0.00008 2.07580 R44 2.06779 -0.00075 -0.00045 0.00000 -0.00045 2.06734 R45 2.07098 0.00023 -0.00064 0.00000 -0.00064 2.07034 R46 2.07773 0.00027 -0.00096 0.00000 -0.00096 2.07677 R47 2.67992 0.00069 0.00036 0.00000 0.00036 2.68028 R48 2.68796 0.00097 -0.00015 0.00000 -0.00015 2.68781 R49 2.64831 -0.00007 -0.00101 0.00000 -0.00101 2.64730 R50 2.85545 0.00066 0.00155 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0.00013 0.00167 0.00000 0.00167 0.00866 D73 -0.01521 0.00045 0.00521 0.00000 0.00521 -0.00999 D74 3.13009 0.00115 0.00963 0.00000 0.00963 3.13972 D75 1.36910 0.00041 -0.01088 0.00000 -0.01088 1.35822 D76 -2.81817 0.00070 -0.00763 0.00000 -0.00763 -2.82580 D77 -0.70898 0.00052 -0.01065 0.00000 -0.01065 -0.71963 D78 -1.75310 -0.00067 -0.01924 0.00000 -0.01924 -1.77234 D79 0.34282 -0.00038 -0.01600 0.00000 -0.01600 0.32683 D80 2.45201 -0.00056 -0.01902 0.00000 -0.01902 2.43300 D81 0.00191 -0.00063 -0.00301 0.00000 -0.00301 -0.00110 D82 -3.13871 -0.00086 -0.01263 0.00000 -0.01263 3.13185 D83 -3.13594 0.00007 0.00144 0.00000 0.00144 -3.13451 D84 0.00662 -0.00016 -0.00818 0.00000 -0.00818 -0.00156 D85 -3.14088 0.00018 -0.00753 0.00000 -0.00753 3.13478 D86 -0.01771 0.00051 0.00607 0.00000 0.00607 -0.01164 D87 -0.00026 0.00041 0.00215 0.00000 0.00215 0.00188 D88 3.12291 0.00074 0.01575 0.00000 0.01575 3.13866 D89 0.89400 0.00017 0.00399 0.00000 0.00399 0.89799 D90 3.00126 0.00015 0.00422 0.00000 0.00422 3.00548 D91 -1.18402 -0.00001 0.00235 0.00000 0.00235 -1.18167 D92 -2.24658 -0.00007 -0.00599 0.00000 -0.00599 -2.25257 D93 -0.13933 -0.00009 -0.00575 0.00000 -0.00575 -0.14508 D94 1.95859 -0.00025 -0.00763 0.00000 -0.00763 1.95096 D95 0.02393 0.00012 -0.00766 0.00000 -0.00766 0.01627 D96 -3.08179 0.00029 -0.01519 0.00000 -0.01519 -3.09698 D97 -3.13596 0.00045 0.00585 0.00000 0.00585 -3.13011 D98 0.04150 0.00061 -0.00168 0.00000 -0.00168 0.03982 D99 0.97786 -0.00055 -0.01593 0.00000 -0.01593 0.96193 D100 3.08418 -0.00022 -0.01995 0.00000 -0.01995 3.06423 D101 -1.09020 -0.00014 -0.02153 0.00000 -0.02153 -1.11172 D102 -2.20076 -0.00067 -0.00816 0.00000 -0.00816 -2.20893 D103 -0.09444 -0.00034 -0.01218 0.00000 -0.01218 -0.10662 D104 2.01437 -0.00026 -0.01376 0.00000 -0.01376 2.00060 D105 -3.11877 -0.00003 0.00146 0.00000 0.00146 -3.11731 D106 -0.00642 0.00024 0.00409 0.00000 0.00409 -0.00233 D107 -0.00232 -0.00001 -0.00279 0.00000 -0.00279 -0.00511 D108 3.11002 0.00025 -0.00015 0.00000 -0.00016 3.10987 D109 3.11408 -0.00005 -0.00239 0.00000 -0.00239 3.11169 D110 -0.01945 -0.00000 0.00043 0.00000 0.00042 -0.01902 D111 -0.00424 -0.00002 0.00150 0.00000 0.00150 -0.00273 D112 -3.13776 0.00003 0.00432 0.00000 0.00432 -3.13344 D113 3.12833 0.00008 0.00218 0.00000 0.00218 3.13052 D114 0.00258 0.00005 0.00242 0.00000 0.00241 0.00499 D115 0.01417 -0.00017 -0.00036 0.00000 -0.00036 0.01381 D116 -3.11158 -0.00020 -0.00013 0.00000 -0.00013 -3.11171 D117 -0.69501 -0.00012 -0.01126 0.00000 -0.01126 -0.70627 D118 1.37972 -0.00015 -0.00957 0.00000 -0.00957 1.37015 D119 -2.80974 -0.00019 -0.01018 0.00000 -0.01018 -2.81992 D120 2.41772 0.00015 -0.00860 0.00000 -0.00860 2.40912 D121 -1.79074 0.00012 -0.00691 0.00000 -0.00691 -1.79764 D122 0.30299 0.00008 -0.00752 0.00000 -0.00752 0.29547 D123 0.00376 -0.00004 -0.00065 0.00000 -0.00065 0.00311 D124 -3.12330 0.00001 0.00059 0.00000 0.00058 -3.12272 D125 -3.12190 -0.00008 -0.00043 0.00000 -0.00043 -3.12234 D126 0.03422 -0.00002 0.00080 0.00000 0.00080 0.03502 D127 3.13633 0.00002 -0.00053 0.00000 -0.00053 3.13580 D128 -0.01070 0.00001 -0.00071 0.00000 -0.00071 -0.01141 D129 -0.01976 -0.00003 -0.00176 0.00000 -0.00176 -0.02152 D130 3.11639 -0.00004 -0.00194 0.00000 -0.00194 3.11445 D131 1.70430 -0.00005 0.00127 0.00000 0.00127 1.70557 D132 -0.38390 -0.00005 0.00103 0.00000 0.00103 -0.38286 D133 -2.49848 0.00002 0.00200 0.00000 0.00200 -2.49648 D134 -1.42224 -0.00001 0.00253 0.00000 0.00253 -1.41971 D135 2.77275 -0.00001 0.00229 0.00000 0.00229 2.77504 D136 0.65817 0.00006 0.00326 0.00000 0.00326 0.66143 D137 0.01105 0.00002 0.00027 0.00000 0.00027 0.01131 D138 -3.13828 -0.00003 -0.00242 0.00000 -0.00242 -3.14069 D139 -3.13594 -0.00000 0.00009 0.00000 0.00009 -3.13586 D140 -0.00208 -0.00005 -0.00259 0.00000 -0.00259 -0.00468 D141 1.19974 -0.00004 -0.00374 0.00000 -0.00374 1.19599 D142 -2.97868 -0.00001 -0.00370 0.00000 -0.00370 -2.98238 D143 -0.87211 -0.00007 -0.00441 0.00000 -0.00441 -0.87653 D144 -1.93386 0.00001 -0.00098 0.00000 -0.00098 -1.93484 D145 0.17091 0.00004 -0.00094 0.00000 -0.00094 0.16997 D146 2.27748 -0.00002 -0.00165 0.00000 -0.00165 2.27583 D147 3.06454 0.00188 0.01476 0.00000 0.01476 3.07930 D148 -0.06136 0.00238 0.00994 0.00000 0.00995 -0.05141 D149 -0.00030 0.00039 -0.00358 0.00000 -0.00358 -0.00388 D150 -3.12620 0.00090 -0.00839 0.00000 -0.00840 -3.13459 D151 -3.08325 -0.00137 -0.01093 0.00000 -0.01092 -3.09417 D152 0.01718 0.00004 0.00032 0.00000 0.00031 0.01749 D153 -0.01451 -0.00020 0.00642 0.00000 0.00642 -0.00810 D154 3.08592 0.00121 0.01766 0.00000 0.01765 3.10357 D155 -3.13935 -0.00021 -0.00180 0.00000 -0.00180 -3.14115 D156 0.00673 -0.00010 0.00188 0.00000 0.00188 0.00861 D157 -0.01261 -0.00070 0.00274 0.00000 0.00274 -0.00986 D158 3.13347 -0.00059 0.00643 0.00000 0.00643 3.13990 D159 1.36949 -0.00020 -0.01114 0.00000 -0.01114 1.35834 D160 -2.81784 -0.00022 -0.00793 0.00000 -0.00793 -2.82577 D161 -0.70887 0.00013 -0.01069 0.00000 -0.01069 -0.71956 D162 -1.75652 0.00030 -0.01593 0.00000 -0.01593 -1.77245 D163 0.33933 0.00028 -0.01271 0.00000 -0.01271 0.32662 D164 2.44831 0.00064 -0.01547 0.00000 -0.01548 2.43283 D165 0.00192 -0.00038 -0.00295 0.00000 -0.00295 -0.00103 D166 -3.13866 -0.00070 -0.01262 0.00000 -0.01262 3.13191 D167 -3.13515 -0.00027 0.00076 0.00000 0.00076 -3.13439 D168 0.00746 -0.00059 -0.00891 0.00000 -0.00891 -0.00145 D169 -3.13994 -0.00042 -0.00845 0.00000 -0.00845 3.13479 D170 -0.01762 0.00059 0.00596 0.00000 0.00596 -0.01166 D171 0.00063 -0.00010 0.00128 0.00000 0.00127 0.00190 D172 3.12295 0.00091 0.01569 0.00000 0.01569 3.13864 D173 -1.18330 0.00001 0.00214 0.00000 0.00214 -1.18117 D174 3.00190 0.00021 0.00405 0.00000 0.00405 3.00595 D175 0.89463 0.00021 0.00382 0.00000 0.00382 0.89845 D176 1.95935 -0.00032 -0.00789 0.00000 -0.00789 1.95145 D177 -0.13864 -0.00013 -0.00598 0.00000 -0.00598 -0.14462 D178 -2.24590 -0.00012 -0.00621 0.00000 -0.00621 -2.25211 D179 0.02401 -0.00032 -0.00777 0.00000 -0.00777 0.01624 D180 -3.07787 -0.00171 -0.01868 0.00000 -0.01869 -3.09656 D181 -3.13672 0.00068 0.00655 0.00000 0.00654 -3.13018 D182 0.04458 -0.00071 -0.00437 0.00000 -0.00437 0.04021 D183 0.97642 -0.00020 -0.01441 0.00000 -0.01441 0.96202 D184 3.08326 -0.00062 -0.01881 0.00000 -0.01881 3.06446 D185 -1.09124 -0.00072 -0.02037 0.00000 -0.02037 -1.11162 D186 -2.20616 0.00121 -0.00316 0.00000 -0.00316 -2.20932 D187 -0.09932 0.00079 -0.00756 0.00000 -0.00756 -0.10688 D188 2.00936 0.00070 -0.00912 0.00000 -0.00912 2.00024 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.301367 0.001800 NO RMS Displacement 0.061601 0.001200 NO Predicted change in Energy=-1.107821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 12:26:51 2016, MaxMem= 2147483648 cpu: 13.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.94D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.662319 -0.901261 -0.510015 2 15 0 -1.663236 -0.901064 0.517314 3 6 0 3.356543 -1.525734 -0.188185 4 6 0 3.715692 -2.315922 0.935025 5 6 0 5.050842 -2.706937 1.089218 6 1 0 5.318886 -3.303936 1.961170 7 6 0 6.050910 -2.346433 0.182764 8 6 0 5.680434 -1.561155 -0.910885 9 1 0 6.440986 -1.260007 -1.631624 10 6 0 4.360210 -1.148880 -1.121077 11 6 0 2.739394 -2.740977 2.008263 12 1 0 2.049151 -1.930108 2.271708 13 6 0 7.476534 -2.808389 0.370891 14 1 0 7.613376 -3.827917 -0.018647 15 6 0 4.062867 -0.299999 -2.338436 16 1 0 3.800433 0.729049 -2.060193 17 6 0 1.696774 0.930226 -0.439709 18 6 0 2.466545 1.645829 0.513240 19 6 0 2.492113 3.042658 0.446161 20 1 0 3.086675 3.585161 1.182095 21 6 0 1.780096 3.761607 -0.517798 22 6 0 1.022607 3.037819 -1.439115 23 1 0 0.452876 3.574085 -2.197157 24 6 0 0.971673 1.641308 -1.429115 25 6 0 3.277465 0.972621 1.596623 26 1 0 4.217512 0.566490 1.202827 27 6 0 1.824875 5.270555 -0.547714 28 1 0 2.860030 5.636923 -0.539610 29 6 0 0.171267 0.941017 -2.501667 30 1 0 -0.554554 0.246337 -2.068752 31 6 0 -3.356038 -1.525871 0.188586 32 6 0 -3.709971 -2.317050 -0.934116 33 6 0 -5.045167 -2.710482 -1.092091 34 1 0 -5.309816 -3.309587 -1.963530 35 6 0 -6.048137 -2.350533 -0.190473 36 6 0 -5.682362 -1.562531 0.904352 37 1 0 -6.445355 -1.261157 1.622570 38 6 0 -4.364358 -1.148759 1.118152 39 6 0 -2.730857 -2.742273 -2.004738 40 1 0 -2.037160 -1.932895 -2.263567 41 6 0 -7.474071 -2.811876 -0.377461 42 1 0 -7.684043 -3.697200 0.240537 43 6 0 -4.071100 -0.297882 2.335179 44 1 0 -3.806198 0.730282 2.056018 45 6 0 -1.697131 0.930282 0.442685 46 6 0 -2.459992 1.643902 -0.517314 47 6 0 -2.486290 3.040845 -0.453106 48 1 0 -3.075422 3.581848 -1.194493 49 6 0 -1.781575 3.761764 0.514721 50 6 0 -1.030743 3.039912 1.442999 51 1 0 -0.466773 3.577787 2.204203 52 6 0 -0.979435 1.643391 1.436062 53 6 0 -3.262609 0.968572 -1.605611 54 1 0 -4.205520 0.562953 -1.218221 55 6 0 -1.826945 5.270752 0.541380 56 1 0 -1.319890 5.695291 -0.335715 57 6 0 -0.187233 0.945321 2.516219 58 1 0 0.541929 0.249604 2.090550 59 14 0 0.000145 -2.259217 0.005045 60 1 0 -1.335943 5.666533 1.438044 61 1 0 -2.862120 5.636810 0.525388 62 1 0 -4.944301 -0.261388 2.996189 63 1 0 -3.218468 -0.699019 2.899272 64 1 0 -7.669473 -3.083041 -1.421772 65 1 0 -8.186168 -2.031705 -0.080481 66 1 0 -2.112255 -3.586871 -1.675423 67 1 0 -3.267519 -3.050738 -2.909627 68 1 0 -0.372336 1.670027 -3.112676 69 1 0 0.827465 0.349387 -3.155224 70 1 0 1.327558 5.664429 -1.441737 71 1 0 1.323767 5.696700 0.332015 72 1 0 3.518184 1.690426 2.388878 73 1 0 2.736736 0.131347 2.041117 74 1 0 0.351629 1.675634 3.129887 75 1 0 -0.848432 0.355104 3.165978 76 1 0 -3.497536 1.684968 -2.400877 77 1 0 -2.718497 0.126634 -2.044628 78 1 0 2.116855 -3.582621 1.678808 79 1 0 3.278412 -3.053485 2.910331 80 1 0 4.933311 -0.265821 -3.003199 81 1 0 3.207339 -0.701211 -2.898092 82 1 0 7.750216 -2.826868 1.433291 83 1 0 8.179231 -2.154505 -0.159207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245439 0.0641220 0.0495737 Leave Link 202 at Mon Jul 4 12:26:51 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5234.9740649292 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1954845978 Hartrees. Nuclear repulsion after empirical dispersion term = 5234.7785803315 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 12:26:51 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.20D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.30D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0984286076 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1067 1080 1086 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 12:35:05 2016, MaxMem= 2147483648 cpu: 3878.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 12:35:05 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000321 0.000257 -0.000324 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000892 -0.000755 0.000910 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.62D-01 Max alpha theta= 2.465 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 12:35:11 2016, MaxMem= 2147483648 cpu: 45.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93219644519 DIIS: error= 5.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93219644519 IErMin= 1 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 68.390 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=2.92D-03 OVMax= 9.13D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 3.38D-05 CP: 1.00D+00 E= -2369.93220751447 Delta-E= -0.000011069285 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93220751447 IErMin= 2 ErrMin= 9.71D-06 ErrMax= 9.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-01 0.968D+00 Coeff: 0.325D-01 0.968D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=3.02D-04 DE=-1.11D-05 OVMax= 9.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93188301276 Delta-E= 0.000324501711 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93188301276 IErMin= 1 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=3.02D-04 DE= 3.25D-04 OVMax= 2.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.51D-05 CP: 1.00D+00 E= -2369.93187645485 Delta-E= 0.000006557913 Rises=F Damp=F DIIS: error= 8.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93188301276 IErMin= 1 ErrMin= 5.68D-05 ErrMax= 8.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D+00 0.422D+00 Coeff: 0.578D+00 0.422D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=1.04D-03 DE= 6.56D-06 OVMax= 2.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.73D-06 CP: 1.00D+00 9.77D-01 E= -2369.93188308758 Delta-E= -0.000006632735 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93188308758 IErMin= 1 ErrMin= 5.68D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-06 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01 0.441D+00 0.533D+00 Coeff: 0.253D-01 0.441D+00 0.533D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=5.34D-04 DE=-6.63D-06 OVMax= 1.40D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.01D+00 5.93D-01 E= -2369.93189382157 Delta-E= -0.000010733985 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93189382157 IErMin= 4 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.317D+00 0.411D+00 0.286D+00 Coeff: -0.140D-01 0.317D+00 0.411D+00 0.286D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.49D-04 DE=-1.07D-05 OVMax= 5.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 1.00D+00 1.01D+00 5.91D-01 3.79D-01 E= -2369.93189543705 Delta-E= -0.000001615480 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93189543705 IErMin= 5 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.188D+00 0.245D+00 0.197D+00 0.380D+00 Coeff: -0.106D-01 0.188D+00 0.245D+00 0.197D+00 0.380D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=2.94D-05 DE=-1.62D-06 OVMax= 1.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.01D+00 5.90D-01 4.47D-01 7.82D-01 E= -2369.93189548123 Delta-E= -0.000000044181 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93189548123 IErMin= 6 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.694D-01 0.908D-01 0.848D-01 0.278D+00 0.481D+00 Coeff: -0.431D-02 0.694D-01 0.908D-01 0.848D-01 0.278D+00 0.481D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=1.13D-05 DE=-4.42D-08 OVMax= 4.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 1.00D+00 1.01D+00 5.91D-01 4.32D-01 8.03D-01 CP: 6.41D-01 E= -2369.93189548590 Delta-E= -0.000000004675 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93189548590 IErMin= 7 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 5.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.244D-01 0.321D-01 0.351D-01 0.158D+00 0.386D+00 Coeff-Com: 0.366D+00 Coeff: -0.165D-02 0.244D-01 0.321D-01 0.351D-01 0.158D+00 0.386D+00 Coeff: 0.366D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=6.06D-06 DE=-4.67D-09 OVMax= 1.70D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.01D+00 5.90D-01 4.38D-01 8.02D-01 CP: 7.00D-01 5.36D-01 E= -2369.93189548794 Delta-E= -0.000000002036 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93189548794 IErMin= 8 ErrMin= 5.04D-07 ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-03 0.805D-02 0.106D-01 0.136D-01 0.760D-01 0.213D+00 Coeff-Com: 0.263D+00 0.417D+00 Coeff: -0.632D-03 0.805D-02 0.106D-01 0.136D-01 0.760D-01 0.213D+00 Coeff: 0.263D+00 0.417D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.60D-06 DE=-2.04D-09 OVMax= 4.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.01D+00 5.90D-01 4.37D-01 8.04D-01 CP: 7.02D-01 6.06D-01 7.21D-01 E= -2369.93189548801 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93189548801 IErMin= 9 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.218D-02 0.295D-02 0.445D-02 0.307D-01 0.955D-01 Coeff-Com: 0.135D+00 0.320D+00 0.410D+00 Coeff: -0.216D-03 0.218D-02 0.295D-02 0.445D-02 0.307D-01 0.955D-01 Coeff: 0.135D+00 0.320D+00 0.410D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=4.83D-07 DE=-7.37D-11 OVMax= 1.73D-06 SCF Done: E(RB97D) = -2369.93189549 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0031 KE= 2.362565443557D+03 PE=-1.602917713910D+04 EE= 6.061901219728D+03 Leave Link 502 at Mon Jul 4 12:39:22 2016, MaxMem= 2147483648 cpu: 1981.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 12:39:23 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 12:39:23 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 12:40:21 2016, MaxMem= 2147483648 cpu: 455.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.79339855D-03 8.77318335D-01 5.85854972D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000584816 -0.000317609 -0.000206330 2 15 -0.000561737 -0.000239023 0.000224214 3 6 0.000932395 0.000364104 0.000477639 4 6 -0.000007032 -0.000074008 0.000074542 5 6 -0.000194002 -0.000811575 -0.000747765 6 1 -0.000062244 -0.000226338 -0.000258068 7 6 0.000719674 0.000197937 0.000054966 8 6 -0.000990867 0.000475877 0.000668929 9 1 -0.000230684 0.000119112 0.000172736 10 6 0.000037475 0.000032949 0.000109639 11 6 0.000294285 0.000092224 0.000023848 12 1 0.000286189 0.000442154 -0.000036984 13 6 0.000022881 -0.000030803 -0.000000092 14 1 0.000028351 -0.000413114 0.000313271 15 6 0.000004006 0.000206044 0.000043763 16 1 0.000113251 0.000299640 -0.000376628 17 6 0.000063076 -0.001107948 0.000774183 18 6 -0.000252348 -0.000111344 0.000001709 19 6 -0.000557856 0.000502350 -0.000995089 20 1 -0.000153805 0.000116138 -0.000328049 21 6 0.000016153 -0.000887305 0.000070736 22 6 0.000984049 0.000723024 0.000527325 23 1 0.000208251 0.000154099 0.000089943 24 6 0.000040026 0.000273236 0.000053949 25 6 0.000070081 0.000188317 -0.000332471 26 1 -0.000293071 0.000139455 0.000185966 27 6 0.000225472 -0.000080666 -0.000178141 28 1 -0.000562434 0.000078725 -0.000003180 29 6 0.000018323 -0.000107415 -0.000248553 30 1 0.000349555 -0.000317287 -0.000492874 31 6 -0.000903243 0.000279967 -0.000561925 32 6 0.000010425 -0.000092271 -0.000033174 33 6 0.000125638 -0.000593204 0.000991834 34 1 0.000057570 -0.000131614 0.000314346 35 6 -0.000680858 0.000243314 -0.000201080 36 6 0.001005923 0.000184838 -0.000715253 37 1 0.000231025 0.000046824 -0.000208073 38 6 -0.000038043 0.000018086 -0.000111747 39 6 -0.000276267 0.000095155 -0.000056312 40 1 -0.000267950 0.000411664 -0.000100132 41 6 -0.000006925 -0.000013389 -0.000043768 42 1 -0.000021419 -0.000470391 -0.000224722 43 6 0.000009321 0.000179320 -0.000101992 44 1 -0.000091990 0.000404813 0.000258024 45 6 -0.000038639 -0.001248307 -0.000378266 46 6 0.000295988 -0.000111591 0.000025552 47 6 0.000587068 0.000752678 0.000793349 48 1 0.000155454 0.000209765 0.000270861 49 6 -0.000051558 -0.000867295 0.000249409 50 6 -0.000958130 0.000574473 -0.000763384 51 1 -0.000193218 0.000139535 -0.000144736 52 6 -0.000051550 0.000242567 -0.000091027 53 6 0.000035811 0.000225744 0.000205352 54 1 0.000299713 0.000050330 -0.000252869 55 6 -0.000232165 -0.000001556 0.000188300 56 1 -0.000604221 0.000279225 0.000583434 57 6 -0.000165596 0.000048905 0.000331588 58 1 -0.000639277 -0.000159677 0.000621032 59 14 -0.000023896 -0.000179213 0.000051321 60 1 -0.000232696 0.000024878 -0.000439042 61 1 0.000568111 0.000040986 -0.000012915 62 1 0.000557699 -0.000120538 -0.000274866 63 1 -0.000349595 -0.000342358 -0.000171281 64 1 0.000019139 0.000003884 0.000555258 65 1 0.000303915 0.000401197 -0.000175614 66 1 -0.000230951 -0.000478954 -0.000273635 67 1 0.000284537 -0.000055851 0.000534733 68 1 0.000206261 0.000404879 0.000255022 69 1 -0.000528319 -0.000277831 0.000111834 70 1 0.000239157 0.000154018 0.000411299 71 1 0.000604871 0.000043687 -0.000645605 72 1 0.000025892 0.000439589 -0.000627413 73 1 0.000332158 -0.000334498 -0.000064428 74 1 -0.000159241 0.000331497 -0.000414841 75 1 0.000480412 -0.000330435 0.000002366 76 1 -0.000003950 0.000610321 0.000454531 77 1 -0.000164198 -0.000219008 0.000104466 78 1 0.000211168 -0.000370371 0.000408370 79 1 -0.000295078 -0.000217044 -0.000484797 80 1 -0.000555885 0.000001140 0.000296763 81 1 0.000338002 -0.000281668 0.000269204 82 1 -0.000047432 -0.000048666 -0.000540841 83 1 -0.000305196 0.000421499 0.000162358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248307 RMS 0.000385015 Leave Link 716 at Mon Jul 4 12:40:21 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017985659 RMS 0.001239929 Search for a local minimum. Step number 15 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12399D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00459 0.00462 0.00472 0.00478 Eigenvalues --- 0.00491 0.00491 0.00499 0.00502 0.00505 Eigenvalues --- 0.00506 0.00513 0.00624 0.00768 0.01062 Eigenvalues --- 0.01259 0.01272 0.01277 0.01303 0.01308 Eigenvalues --- 0.01335 0.01338 0.01366 0.01378 0.01385 Eigenvalues --- 0.01393 0.01404 0.01467 0.01492 0.01498 Eigenvalues --- 0.01522 0.01605 0.01758 0.01801 0.01818 Eigenvalues --- 0.01829 0.01947 0.01960 0.01965 0.01972 Eigenvalues --- 0.02038 0.02039 0.02048 0.02048 0.02049 Eigenvalues --- 0.02051 0.02058 0.02058 0.02075 0.02081 Eigenvalues --- 0.02084 0.02193 0.02542 0.06719 0.06855 Eigenvalues --- 0.06989 0.07004 0.07004 0.07011 0.07017 Eigenvalues --- 0.07021 0.07028 0.07028 0.07059 0.07063 Eigenvalues --- 0.07067 0.07072 0.07078 0.07082 0.07092 Eigenvalues --- 0.07095 0.07100 0.07107 0.07110 0.07111 Eigenvalues --- 0.07120 0.07122 0.09062 0.12359 0.13394 Eigenvalues --- 0.15337 0.15966 0.15977 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16026 Eigenvalues --- 0.16060 0.16149 0.16457 0.18197 0.18812 Eigenvalues --- 0.19508 0.21068 0.22324 0.23331 0.23437 Eigenvalues --- 0.23447 0.23459 0.23462 0.23479 0.23481 Eigenvalues --- 0.23489 0.23805 0.23814 0.23845 0.23895 Eigenvalues --- 0.24409 0.24573 0.24710 0.24924 0.24969 Eigenvalues --- 0.24983 0.24986 0.24990 0.24992 0.24993 Eigenvalues --- 0.24994 0.24995 0.24997 0.24997 0.24998 Eigenvalues --- 0.24999 0.25025 0.25779 0.28397 0.29107 Eigenvalues --- 0.29599 0.29762 0.30061 0.30115 0.30156 Eigenvalues --- 0.30293 0.30328 0.30357 0.30391 0.30425 Eigenvalues --- 0.30613 0.31217 0.32282 0.32766 0.33211 Eigenvalues --- 0.33221 0.33234 0.33252 0.33303 0.33320 Eigenvalues --- 0.33350 0.33361 0.33368 0.33411 0.33420 Eigenvalues --- 0.33421 0.33423 0.33428 0.33429 0.33449 Eigenvalues --- 0.33459 0.33461 0.33462 0.33464 0.33467 Eigenvalues --- 0.33483 0.33491 0.33499 0.33515 0.33524 Eigenvalues --- 0.33579 0.33597 0.33609 0.33621 0.33726 Eigenvalues --- 0.33894 0.33923 0.34438 0.34463 0.34516 Eigenvalues --- 0.34534 0.34542 0.34554 0.34633 0.34733 Eigenvalues --- 0.35366 0.35869 0.39257 0.39486 0.39995 Eigenvalues --- 0.40120 0.40186 0.40223 0.40680 0.41653 Eigenvalues --- 0.42770 0.42794 0.43102 0.43681 0.44034 Eigenvalues --- 0.44191 0.44423 0.44766 0.44833 0.44935 Eigenvalues --- 0.45169 0.45228 0.45241 0.45378 0.45505 Eigenvalues --- 0.46139 0.69362 21.97224 RFO step: Lambda=-1.05219898D-03 EMin= 1.12917008D-03 Quartic linear search produced a step of -0.00892. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.11789163 RMS(Int)= 0.00172879 Iteration 2 RMS(Cart)= 0.00480144 RMS(Int)= 0.00004981 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00004978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004978 ITry= 1 IFail=0 DXMaxC= 4.79D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46595 -0.00046 0.00000 -0.00404 -0.00404 3.46192 R2 3.46417 0.00030 0.00000 -0.00149 -0.00149 3.46268 R3 4.17118 -0.00159 -0.00002 -0.00079 -0.00081 4.17038 R4 3.46600 -0.00041 0.00000 -0.00404 -0.00404 3.46196 R5 3.46421 0.00037 0.00000 -0.00138 -0.00138 3.46283 R6 4.17190 -0.00156 -0.00002 -0.00078 -0.00080 4.17110 R7 2.68247 0.00041 0.00000 0.00004 0.00005 2.68252 R8 2.68558 0.00092 -0.00000 0.00007 0.00007 2.68564 R9 2.64514 0.00043 -0.00000 0.00122 0.00122 2.64636 R10 2.85697 0.00040 0.00000 0.00173 0.00174 2.85871 R11 2.06020 0.00035 -0.00000 0.00087 0.00086 2.06106 R12 2.64005 0.00077 -0.00001 0.00199 0.00198 2.64203 R13 2.63885 0.00083 -0.00001 0.00204 0.00203 2.64087 R14 2.85417 0.00031 0.00001 0.00103 0.00104 2.85521 R15 2.06023 0.00031 -0.00000 0.00079 0.00079 2.06102 R16 2.64369 0.00067 -0.00000 0.00141 0.00140 2.64509 R17 2.86028 0.00032 0.00000 0.00154 0.00154 2.86182 R18 2.07298 0.00050 -0.00000 0.00093 0.00093 2.07391 R19 2.07393 0.00056 -0.00000 0.00147 0.00147 2.07540 R20 2.07176 0.00061 -0.00000 0.00141 0.00140 2.07316 R21 2.07862 0.00050 -0.00000 0.00124 0.00123 2.07985 R22 2.07348 0.00053 -0.00000 0.00135 0.00134 2.07483 R23 2.07212 0.00054 -0.00000 0.00137 0.00136 2.07348 R24 2.07460 0.00044 -0.00000 0.00179 0.00179 2.07639 R25 2.07074 0.00062 -0.00000 0.00158 0.00157 2.07231 R26 2.07536 0.00050 -0.00000 0.00131 0.00130 2.07666 R27 2.68098 0.00161 -0.00001 0.00207 0.00207 2.68305 R28 2.67937 0.00037 0.00000 0.00030 0.00031 2.67968 R29 2.64311 0.00052 -0.00000 0.00108 0.00108 2.64419 R30 2.85625 0.00025 0.00000 0.00046 0.00046 2.85671 R31 2.06094 0.00038 -0.00000 0.00092 0.00091 2.06185 R32 2.64094 0.00057 -0.00001 0.00106 0.00105 2.64198 R33 2.63648 0.00056 -0.00001 0.00063 0.00062 2.63710 R34 2.85331 0.00025 0.00001 0.00040 0.00041 2.85372 R35 2.05868 0.00025 -0.00001 0.00027 0.00026 2.05894 R36 2.64084 0.00040 -0.00001 0.00001 0.00001 2.64085 R37 2.85432 -0.00017 0.00001 -0.00087 -0.00086 2.85346 R38 2.07329 0.00029 -0.00000 0.00085 0.00085 2.07413 R39 2.07083 0.00075 -0.00000 0.00167 0.00167 2.07250 R40 2.06811 0.00046 -0.00000 -0.00060 -0.00060 2.06751 R41 2.07512 0.00055 -0.00000 0.00139 0.00139 2.07651 R42 2.07159 0.00049 -0.00000 0.00115 0.00115 2.07274 R43 2.07580 0.00085 -0.00000 0.00074 0.00074 2.07654 R44 2.06734 0.00058 -0.00000 0.00072 0.00072 2.06806 R45 2.07034 0.00052 -0.00000 0.00102 0.00101 2.07136 R46 2.07677 0.00053 -0.00000 0.00157 0.00156 2.07834 R47 2.68028 0.00047 0.00000 0.00002 0.00002 2.68030 R48 2.68781 0.00092 -0.00000 0.00002 0.00001 2.68782 R49 2.64730 0.00043 -0.00000 0.00118 0.00118 2.64848 R50 2.85699 0.00041 0.00000 0.00169 0.00169 2.85868 R51 2.06004 0.00034 -0.00000 0.00085 0.00085 2.06088 R52 2.63779 0.00078 -0.00001 0.00204 0.00203 2.63983 R53 2.64114 0.00080 -0.00001 0.00200 0.00199 2.64313 R54 2.85411 0.00032 0.00001 0.00105 0.00106 2.85516 R55 2.06043 0.00032 -0.00000 0.00080 0.00079 2.06122 R56 2.64160 0.00067 -0.00000 0.00142 0.00142 2.64302 R57 2.86039 0.00030 0.00000 0.00154 0.00154 2.86193 R58 2.07294 0.00048 -0.00000 0.00097 0.00097 2.07391 R59 2.07394 0.00057 -0.00000 0.00149 0.00149 2.07542 R60 2.07180 0.00061 -0.00000 0.00140 0.00140 2.07320 R61 2.07853 0.00051 -0.00000 0.00122 0.00122 2.07975 R62 2.07207 0.00055 -0.00000 0.00138 0.00138 2.07345 R63 2.07349 0.00053 -0.00000 0.00132 0.00131 2.07480 R64 2.07459 0.00043 -0.00000 0.00178 0.00178 2.07637 R65 2.07073 0.00063 -0.00000 0.00158 0.00158 2.07231 R66 2.07534 0.00050 -0.00000 0.00131 0.00131 2.07665 R67 2.68102 0.00168 -0.00001 0.00210 0.00210 2.68312 R68 2.67942 0.00052 0.00000 0.00014 0.00015 2.67957 R69 2.64309 0.00049 -0.00000 0.00111 0.00111 2.64420 R70 2.85633 0.00027 0.00000 0.00038 0.00038 2.85671 R71 2.06094 0.00037 -0.00000 0.00092 0.00092 2.06186 R72 2.64091 0.00053 -0.00001 0.00107 0.00106 2.64198 R73 2.63650 0.00055 -0.00001 0.00060 0.00059 2.63709 R74 2.85331 0.00025 0.00001 0.00042 0.00043 2.85374 R75 2.05868 0.00026 -0.00001 0.00027 0.00027 2.05895 R76 2.64086 0.00042 -0.00001 -0.00002 -0.00003 2.64083 R77 2.85444 -0.00005 0.00001 -0.00107 -0.00106 2.85338 R78 2.07326 0.00030 -0.00000 0.00084 0.00083 2.07409 R79 2.07083 0.00074 -0.00000 0.00169 0.00169 2.07252 R80 2.06807 0.00029 -0.00000 -0.00042 -0.00042 2.06765 R81 2.07581 0.00085 -0.00000 0.00075 0.00075 2.07655 R82 2.07159 0.00049 -0.00000 0.00116 0.00116 2.07275 R83 2.07512 0.00055 -0.00000 0.00139 0.00139 2.07651 R84 2.06741 0.00082 -0.00000 0.00062 0.00062 2.06803 R85 2.07037 0.00055 -0.00000 0.00098 0.00097 2.07134 R86 2.07675 0.00051 -0.00000 0.00163 0.00162 2.07837 A1 1.89239 0.00406 -0.00002 0.00816 0.00784 1.90023 A2 2.03219 0.00306 -0.00004 0.01636 0.01607 2.04826 A3 2.23936 -0.00794 0.00001 -0.00342 -0.00383 2.23553 A4 1.89226 0.00375 -0.00002 0.00932 0.00900 1.90126 A5 2.03112 0.00338 -0.00003 0.01571 0.01541 2.04654 A6 2.23835 -0.00787 0.00001 -0.00346 -0.00387 2.23447 A7 2.16771 -0.00122 0.00001 -0.00198 -0.00197 2.16573 A8 2.03410 0.00098 0.00000 -0.00023 -0.00023 2.03386 A9 2.08099 0.00024 -0.00001 0.00225 0.00225 2.08324 A10 2.07602 0.00022 0.00000 -0.00028 -0.00029 2.07573 A11 2.15896 -0.00068 0.00001 -0.00270 -0.00272 2.15624 A12 2.04792 0.00046 -0.00001 0.00322 0.00319 2.05111 A13 2.06643 0.00029 0.00000 0.00097 0.00097 2.06741 A14 2.14034 -0.00060 -0.00000 -0.00224 -0.00224 2.13810 A15 2.07630 0.00031 -0.00000 0.00130 0.00129 2.07759 A16 2.05257 0.00075 0.00000 0.00290 0.00291 2.05548 A17 2.11290 -0.00034 -0.00000 -0.00142 -0.00142 2.11147 A18 2.11761 -0.00040 -0.00000 -0.00149 -0.00149 2.11612 A19 2.08061 0.00025 0.00000 0.00120 0.00120 2.08181 A20 2.13384 -0.00050 -0.00000 -0.00229 -0.00229 2.13155 A21 2.06873 0.00025 0.00000 0.00109 0.00110 2.06982 A22 2.08255 -0.00011 0.00001 -0.00034 -0.00034 2.08221 A23 2.13879 0.00021 -0.00000 -0.00283 -0.00283 2.13596 A24 2.06180 -0.00010 -0.00001 0.00311 0.00310 2.06490 A25 1.94872 -0.00020 0.00000 0.00069 0.00069 1.94941 A26 1.94853 -0.00023 -0.00000 -0.00193 -0.00193 1.94660 A27 1.92490 0.00006 -0.00001 0.00083 0.00082 1.92572 A28 1.85672 0.00015 0.00001 -0.00110 -0.00110 1.85562 A29 1.89913 0.00011 0.00000 0.00093 0.00093 1.90006 A30 1.88314 0.00012 0.00000 0.00058 0.00058 1.88372 A31 1.93565 -0.00015 -0.00000 -0.00076 -0.00076 1.93488 A32 1.94034 -0.00005 -0.00000 -0.00025 -0.00025 1.94009 A33 1.94151 -0.00005 -0.00000 -0.00021 -0.00021 1.94130 A34 1.87156 0.00012 0.00001 0.00052 0.00053 1.87209 A35 1.87737 0.00010 0.00000 0.00044 0.00044 1.87781 A36 1.89472 0.00005 0.00000 0.00032 0.00032 1.89504 A37 1.94853 -0.00026 -0.00001 -0.00184 -0.00184 1.94669 A38 1.92769 -0.00006 -0.00001 0.00067 0.00066 1.92835 A39 1.93693 -0.00012 -0.00000 -0.00045 -0.00045 1.93648 A40 1.89063 0.00018 0.00001 0.00111 0.00111 1.89174 A41 1.86019 0.00020 0.00001 0.00009 0.00010 1.86029 A42 1.89764 0.00009 0.00000 0.00048 0.00048 1.89811 A43 2.14112 0.00149 0.00000 0.00415 0.00409 2.14520 A44 2.05407 -0.00111 0.00001 -0.00449 -0.00454 2.04954 A45 2.08660 -0.00031 -0.00001 -0.00059 -0.00063 2.08597 A46 2.07310 -0.00001 0.00000 -0.00000 -0.00000 2.07309 A47 2.15065 0.00108 -0.00000 0.00198 0.00194 2.15259 A48 2.05939 -0.00107 0.00000 -0.00209 -0.00213 2.05726 A49 2.06506 0.00016 0.00000 0.00041 0.00040 2.06546 A50 2.13831 -0.00037 -0.00000 -0.00140 -0.00140 2.13691 A51 2.07979 0.00021 -0.00000 0.00104 0.00103 2.08082 A52 2.05469 0.00075 0.00001 0.00251 0.00250 2.05719 A53 2.10909 -0.00040 -0.00001 -0.00086 -0.00089 2.10820 A54 2.11937 -0.00035 0.00000 -0.00157 -0.00158 2.11779 A55 2.08068 0.00030 0.00000 0.00124 0.00123 2.08191 A56 2.13352 -0.00064 -0.00000 -0.00251 -0.00252 2.13100 A57 2.06898 0.00034 0.00000 0.00123 0.00122 2.07021 A58 2.08005 0.00058 0.00000 0.00195 0.00196 2.08201 A59 2.13411 -0.00114 0.00000 -0.00385 -0.00385 2.13027 A60 2.06866 0.00057 -0.00001 0.00181 0.00180 2.07045 A61 1.94690 -0.00018 0.00000 -0.00149 -0.00149 1.94541 A62 1.92230 -0.00011 -0.00000 -0.00017 -0.00017 1.92213 A63 1.94811 -0.00010 -0.00002 0.00027 0.00025 1.94836 A64 1.88994 0.00012 0.00001 0.00041 0.00042 1.89036 A65 1.85935 0.00022 0.00001 0.00024 0.00025 1.85961 A66 1.89487 0.00007 0.00000 0.00081 0.00082 1.89568 A67 1.94039 -0.00009 -0.00000 -0.00054 -0.00055 1.93984 A68 1.94096 -0.00009 -0.00000 -0.00071 -0.00071 1.94026 A69 1.93724 -0.00021 -0.00001 0.00009 0.00008 1.93733 A70 1.88998 0.00011 0.00000 0.00029 0.00029 1.89028 A71 1.86993 0.00023 0.00001 0.00078 0.00078 1.87072 A72 1.88262 0.00008 -0.00000 0.00017 0.00017 1.88280 A73 1.94442 -0.00049 0.00000 -0.00328 -0.00328 1.94114 A74 1.92885 0.00015 -0.00001 0.00085 0.00084 1.92969 A75 1.93421 -0.00030 -0.00001 -0.00123 -0.00124 1.93297 A76 1.89024 0.00018 -0.00001 0.00057 0.00056 1.89080 A77 1.86464 0.00030 0.00002 0.00140 0.00142 1.86606 A78 1.89951 0.00018 0.00000 0.00184 0.00184 1.90135 A79 2.16785 -0.00120 0.00001 -0.00198 -0.00198 2.16587 A80 2.03403 0.00099 0.00000 -0.00023 -0.00023 2.03380 A81 2.08096 0.00021 -0.00001 0.00226 0.00225 2.08321 A82 2.07574 0.00022 0.00000 -0.00024 -0.00024 2.07550 A83 2.16015 -0.00062 0.00001 -0.00279 -0.00281 2.15734 A84 2.04700 0.00040 -0.00001 0.00328 0.00325 2.05025 A85 2.06676 0.00030 0.00000 0.00099 0.00099 2.06775 A86 2.14073 -0.00060 -0.00000 -0.00229 -0.00229 2.13844 A87 2.07559 0.00030 -0.00000 0.00132 0.00132 2.07691 A88 2.05254 0.00074 0.00000 0.00289 0.00290 2.05543 A89 2.11723 -0.00037 -0.00000 -0.00149 -0.00149 2.11574 A90 2.11331 -0.00037 -0.00000 -0.00141 -0.00142 2.11189 A91 2.08140 0.00025 0.00000 0.00118 0.00118 2.08257 A92 2.13348 -0.00048 -0.00000 -0.00225 -0.00226 2.13122 A93 2.06830 0.00023 0.00000 0.00108 0.00108 2.06938 A94 2.08286 -0.00010 0.00001 -0.00037 -0.00037 2.08249 A95 2.13788 0.00023 0.00000 -0.00282 -0.00283 2.13505 A96 2.06240 -0.00013 -0.00001 0.00313 0.00312 2.06552 A97 1.94885 -0.00015 -0.00000 0.00061 0.00061 1.94946 A98 1.94873 -0.00025 -0.00000 -0.00197 -0.00197 1.94676 A99 1.92475 0.00006 -0.00001 0.00087 0.00086 1.92561 A100 1.85686 0.00014 0.00001 -0.00111 -0.00110 1.85576 A101 1.89906 0.00009 0.00000 0.00095 0.00095 1.90001 A102 1.88288 0.00012 0.00000 0.00065 0.00065 1.88354 A103 1.93535 -0.00014 -0.00000 -0.00081 -0.00081 1.93454 A104 1.94089 -0.00004 -0.00000 -0.00020 -0.00020 1.94069 A105 1.94123 -0.00007 -0.00000 -0.00025 -0.00026 1.94098 A106 1.87764 0.00009 0.00000 0.00047 0.00047 1.87811 A107 1.87166 0.00012 0.00001 0.00057 0.00057 1.87223 A108 1.89438 0.00005 0.00000 0.00029 0.00029 1.89467 A109 1.94847 -0.00026 -0.00001 -0.00186 -0.00186 1.94661 A110 1.92767 -0.00006 -0.00001 0.00067 0.00067 1.92834 A111 1.93700 -0.00012 -0.00000 -0.00044 -0.00044 1.93656 A112 1.89071 0.00018 0.00001 0.00110 0.00110 1.89181 A113 1.86018 0.00020 0.00001 0.00007 0.00008 1.86026 A114 1.89757 0.00009 0.00000 0.00052 0.00052 1.89809 A115 2.14121 0.00136 0.00000 0.00493 0.00487 2.14609 A116 2.05393 -0.00096 0.00001 -0.00513 -0.00517 2.04876 A117 2.08663 -0.00032 -0.00001 -0.00071 -0.00075 2.08589 A118 2.07308 -0.00000 0.00000 -0.00004 -0.00004 2.07303 A119 2.15075 0.00117 -0.00000 0.00217 0.00213 2.15289 A120 2.05931 -0.00116 0.00000 -0.00225 -0.00229 2.05702 A121 2.06507 0.00015 0.00000 0.00035 0.00034 2.06541 A122 2.13831 -0.00036 -0.00000 -0.00132 -0.00131 2.13700 A123 2.07978 0.00020 -0.00000 0.00101 0.00100 2.08077 A124 2.05472 0.00077 0.00001 0.00245 0.00244 2.05716 A125 2.10903 -0.00039 -0.00001 -0.00084 -0.00087 2.10816 A126 2.11940 -0.00038 0.00000 -0.00153 -0.00154 2.11786 A127 2.08065 0.00028 0.00000 0.00133 0.00132 2.08197 A128 2.13352 -0.00061 -0.00000 -0.00261 -0.00262 2.13090 A129 2.06901 0.00033 0.00000 0.00124 0.00123 2.07024 A130 2.08000 0.00052 0.00000 0.00217 0.00218 2.08219 A131 2.13416 -0.00092 0.00001 -0.00424 -0.00424 2.12992 A132 2.06864 0.00042 -0.00001 0.00201 0.00200 2.07064 A133 1.94692 -0.00027 -0.00000 -0.00123 -0.00123 1.94569 A134 1.92226 -0.00010 -0.00000 -0.00032 -0.00032 1.92194 A135 1.94826 0.00005 -0.00001 0.00002 0.00000 1.94826 A136 1.88988 0.00014 0.00001 0.00040 0.00041 1.89029 A137 1.85930 0.00017 0.00001 0.00048 0.00049 1.85979 A138 1.89485 0.00004 0.00000 0.00073 0.00073 1.89558 A139 1.93722 -0.00022 -0.00001 0.00011 0.00010 1.93732 A140 1.94099 -0.00009 -0.00000 -0.00071 -0.00071 1.94029 A141 1.94037 -0.00009 -0.00000 -0.00053 -0.00054 1.93984 A142 1.88265 0.00008 -0.00000 0.00018 0.00018 1.88283 A143 1.86992 0.00024 0.00001 0.00074 0.00075 1.87067 A144 1.88998 0.00011 0.00000 0.00028 0.00029 1.89026 A145 1.94465 -0.00043 0.00000 -0.00351 -0.00351 1.94114 A146 1.92883 0.00010 -0.00001 0.00091 0.00090 1.92973 A147 1.93420 -0.00026 -0.00001 -0.00127 -0.00127 1.93292 A148 1.89023 0.00014 -0.00001 0.00070 0.00069 1.89092 A149 1.86451 0.00032 0.00002 0.00141 0.00143 1.86594 A150 1.89943 0.00017 0.00000 0.00192 0.00192 1.90136 A151 1.81630 -0.01799 0.00003 -0.01587 -0.01584 1.80047 D1 2.02375 -0.00169 -0.00004 0.08675 0.08689 2.11064 D2 -1.08765 -0.00172 -0.00002 0.08505 0.08521 -1.00244 D3 -0.65612 0.00218 0.00004 0.05068 0.05054 -0.60558 D4 2.51567 0.00214 0.00005 0.04898 0.04886 2.56452 D5 -0.68590 -0.00072 0.00004 0.00747 0.00760 -0.67830 D6 2.39869 0.00087 0.00010 -0.01155 -0.01136 2.38733 D7 1.92243 -0.00070 -0.00007 0.05665 0.05649 1.97892 D8 -1.27617 0.00089 -0.00001 0.03763 0.03753 -1.23864 D9 2.62802 0.00212 -0.00016 0.02108 0.02092 2.64894 D10 0.05521 0.00221 -0.00005 -0.02871 -0.02877 0.02644 D11 2.02293 -0.00157 -0.00003 0.08847 0.08863 2.11155 D12 -1.08999 -0.00161 -0.00002 0.08637 0.08654 -1.00345 D13 -0.65278 0.00214 0.00004 0.05198 0.05183 -0.60095 D14 2.51748 0.00210 0.00005 0.04988 0.04974 2.56723 D15 -0.68818 0.00005 0.00014 0.03443 0.03466 -0.65352 D16 2.39603 0.00164 0.00020 0.01604 0.01632 2.41235 D17 1.91537 0.00035 0.00005 0.08402 0.08398 1.99935 D18 -1.28361 0.00194 0.00010 0.06563 0.06564 -1.21797 D19 2.62304 0.00325 -0.00009 0.02665 0.02655 2.64959 D20 0.05509 0.00320 0.00001 -0.02401 -0.02398 0.03111 D21 -3.11509 -0.00002 0.00001 0.00157 0.00158 -3.11350 D22 0.00006 0.00003 0.00001 0.01268 0.01268 0.01273 D23 -0.00445 0.00003 -0.00001 0.00327 0.00327 -0.00118 D24 3.11069 0.00008 -0.00000 0.01438 0.01436 3.12506 D25 3.10989 -0.00003 -0.00001 -0.00289 -0.00290 3.10699 D26 -0.02068 0.00002 0.00000 0.00309 0.00308 -0.01760 D27 -0.00309 -0.00004 0.00000 -0.00442 -0.00442 -0.00751 D28 -3.13366 0.00001 0.00001 0.00155 0.00156 -3.13210 D29 3.12941 -0.00000 0.00001 0.00158 0.00159 3.13101 D30 0.00440 -0.00000 0.00001 -0.00030 -0.00029 0.00412 D31 0.01259 -0.00003 -0.00000 -0.00873 -0.00875 0.00384 D32 -3.11241 -0.00003 -0.00000 -0.01061 -0.01063 -3.12304 D33 -0.71202 0.00004 -0.00004 0.01450 0.01446 -0.69757 D34 1.36400 -0.00005 -0.00003 0.01226 0.01223 1.37623 D35 -2.82578 -0.00000 -0.00003 0.01228 0.01225 -2.81353 D36 2.40351 0.00009 -0.00003 0.02539 0.02536 2.42887 D37 -1.80365 0.00000 -0.00002 0.02315 0.02313 -1.78052 D38 0.28976 0.00004 -0.00002 0.02317 0.02315 0.31291 D39 0.00328 -0.00002 -0.00000 -0.00151 -0.00151 0.00177 D40 -3.12275 0.00000 0.00000 -0.00122 -0.00122 -3.12397 D41 -3.12163 -0.00002 -0.00000 -0.00340 -0.00340 -3.12504 D42 0.03552 -0.00000 0.00000 -0.00311 -0.00311 0.03241 D43 3.13567 0.00001 -0.00000 -0.00008 -0.00008 3.13559 D44 -0.01126 0.00001 -0.00000 0.00032 0.00032 -0.01094 D45 -0.02153 -0.00001 -0.00000 -0.00036 -0.00037 -0.02190 D46 3.11473 -0.00001 -0.00000 0.00003 0.00003 3.11476 D47 1.43992 0.00002 -0.00001 0.00466 0.00465 1.44457 D48 -0.64071 -0.00000 -0.00001 0.00466 0.00465 -0.63605 D49 -2.75456 0.00001 -0.00001 0.00457 0.00456 -2.75001 D50 -1.68553 0.00003 -0.00001 0.00492 0.00491 -1.68062 D51 2.51703 0.00001 -0.00001 0.00492 0.00492 2.52194 D52 0.40317 0.00002 -0.00000 0.00483 0.00482 0.40799 D53 0.01125 0.00001 0.00000 0.00263 0.00263 0.01388 D54 -3.14088 -0.00003 -0.00001 -0.00312 -0.00314 3.13917 D55 -3.13564 0.00002 0.00000 0.00302 0.00303 -3.13262 D56 -0.00459 -0.00003 -0.00001 -0.00273 -0.00275 -0.00733 D57 1.19848 -0.00004 -0.00002 -0.00579 -0.00581 1.19267 D58 -2.97995 -0.00003 -0.00002 -0.00516 -0.00518 -2.98512 D59 -0.87405 -0.00004 -0.00002 -0.00441 -0.00443 -0.87848 D60 -1.93222 0.00001 -0.00001 0.00014 0.00014 -1.93208 D61 0.17254 0.00002 -0.00001 0.00077 0.00077 0.17331 D62 2.27844 0.00001 -0.00001 0.00152 0.00151 2.27995 D63 3.07970 0.00159 0.00005 -0.01100 -0.01100 3.06870 D64 -0.05078 0.00105 0.00002 0.00233 0.00233 -0.04845 D65 -0.00387 0.00000 -0.00001 0.00847 0.00846 0.00460 D66 -3.13434 -0.00054 -0.00004 0.02181 0.02179 -3.11255 D67 -3.09459 -0.00164 -0.00004 0.00872 0.00863 -3.08595 D68 0.01756 -0.00113 -0.00001 0.00536 0.00531 0.02287 D69 -0.00815 -0.00004 0.00002 -0.00952 -0.00949 -0.01764 D70 3.10400 0.00047 0.00004 -0.01287 -0.01282 3.09118 D71 -3.14106 -0.00028 -0.00001 0.00244 0.00243 -3.13863 D72 0.00866 0.00018 0.00001 -0.00482 -0.00483 0.00383 D73 -0.00999 0.00025 0.00002 -0.01017 -0.01014 -0.02014 D74 3.13972 0.00071 0.00003 -0.01743 -0.01740 3.12232 D75 1.35822 0.00040 -0.00003 0.02133 0.02129 1.37951 D76 -2.82580 0.00036 -0.00002 0.02075 0.02073 -2.80507 D77 -0.71963 0.00030 -0.00003 0.02184 0.02181 -0.69782 D78 -1.77234 -0.00015 -0.00006 0.03455 0.03449 -1.73785 D79 0.32683 -0.00019 -0.00005 0.03398 0.03393 0.36075 D80 2.43300 -0.00025 -0.00006 0.03506 0.03501 2.46800 D81 -0.00110 -0.00031 -0.00001 0.00205 0.00204 0.00094 D82 3.13185 -0.00056 -0.00004 0.01269 0.01266 -3.13867 D83 -3.13451 0.00015 0.00000 -0.00527 -0.00527 -3.13977 D84 -0.00156 -0.00010 -0.00003 0.00537 0.00535 0.00379 D85 3.13478 -0.00014 -0.00002 0.00556 0.00554 3.14031 D86 -0.01164 0.00028 0.00002 -0.00307 -0.00304 -0.01467 D87 0.00188 0.00011 0.00001 -0.00515 -0.00515 -0.00326 D88 3.13866 0.00053 0.00005 -0.01378 -0.01372 3.12493 D89 0.89799 0.00013 0.00001 -0.00296 -0.00294 0.89505 D90 3.00548 0.00014 0.00001 -0.00345 -0.00342 3.00206 D91 -1.18167 0.00003 0.00001 -0.00364 -0.00363 -1.18529 D92 -2.25257 -0.00012 -0.00002 0.00810 0.00807 -2.24450 D93 -0.14508 -0.00011 -0.00002 0.00761 0.00759 -0.13749 D94 1.95096 -0.00022 -0.00002 0.00742 0.00739 1.95834 D95 0.01627 -0.00010 -0.00002 0.00688 0.00684 0.02311 D96 -3.09698 -0.00057 -0.00005 0.01020 0.01014 -3.08684 D97 -3.13011 0.00031 0.00002 -0.00170 -0.00168 -3.13179 D98 0.03982 -0.00015 -0.00001 0.00163 0.00162 0.04145 D99 0.96193 -0.00023 -0.00005 0.03577 0.03571 0.99764 D100 3.06423 -0.00022 -0.00006 0.03488 0.03481 3.09905 D101 -1.11172 -0.00009 -0.00007 0.03694 0.03687 -1.07485 D102 -2.20893 0.00029 -0.00003 0.03243 0.03241 -2.17651 D103 -0.10662 0.00030 -0.00004 0.03155 0.03152 -0.07511 D104 2.00060 0.00043 -0.00004 0.03361 0.03357 2.03418 D105 -3.11731 -0.00001 0.00000 0.00126 0.00126 -3.11605 D106 -0.00233 0.00006 0.00001 0.01267 0.01267 0.01034 D107 -0.00511 0.00004 -0.00001 0.00337 0.00336 -0.00175 D108 3.10987 0.00011 -0.00000 0.01479 0.01477 3.12464 D109 3.11169 -0.00004 -0.00001 -0.00250 -0.00251 3.10917 D110 -0.01902 0.00001 0.00000 0.00358 0.00357 -0.01545 D111 -0.00273 -0.00005 0.00000 -0.00442 -0.00442 -0.00716 D112 -3.13344 -0.00000 0.00001 0.00166 0.00166 -3.13178 D113 3.13052 -0.00000 0.00001 0.00149 0.00150 3.13202 D114 0.00499 -0.00000 0.00001 -0.00041 -0.00040 0.00460 D115 0.01381 -0.00005 -0.00000 -0.00910 -0.00911 0.00470 D116 -3.11171 -0.00005 -0.00000 -0.01100 -0.01102 -3.12273 D117 -0.70627 0.00004 -0.00004 0.01503 0.01500 -0.69127 D118 1.37015 -0.00005 -0.00003 0.01271 0.01268 1.38283 D119 -2.81992 -0.00001 -0.00003 0.01283 0.01279 -2.80712 D120 2.40912 0.00011 -0.00003 0.02623 0.02620 2.43532 D121 -1.79764 0.00002 -0.00002 0.02391 0.02389 -1.77376 D122 0.29547 0.00005 -0.00002 0.02402 0.02400 0.31947 D123 0.00311 -0.00002 -0.00000 -0.00150 -0.00150 0.00161 D124 -3.12272 -0.00000 0.00000 -0.00105 -0.00105 -3.12377 D125 -3.12234 -0.00002 -0.00000 -0.00340 -0.00341 -3.12575 D126 0.03502 -0.00001 0.00000 -0.00295 -0.00295 0.03207 D127 3.13580 0.00001 -0.00000 0.00006 0.00005 3.13585 D128 -0.01141 0.00001 -0.00000 0.00041 0.00041 -0.01100 D129 -0.02152 -0.00000 -0.00001 -0.00039 -0.00040 -0.02192 D130 3.11445 -0.00000 -0.00001 -0.00004 -0.00005 3.11441 D131 1.70557 -0.00002 0.00000 -0.00401 -0.00401 1.70156 D132 -0.38286 -0.00002 0.00000 -0.00394 -0.00393 -0.38680 D133 -2.49648 -0.00000 0.00001 -0.00400 -0.00399 -2.50047 D134 -1.41971 -0.00002 0.00001 -0.00358 -0.00358 -1.42329 D135 2.77504 -0.00001 0.00001 -0.00351 -0.00350 2.77154 D136 0.66143 0.00001 0.00001 -0.00357 -0.00356 0.65787 D137 0.01131 0.00002 0.00000 0.00253 0.00253 0.01384 D138 -3.14069 -0.00002 -0.00001 -0.00333 -0.00335 3.13914 D139 -3.13586 0.00002 0.00000 0.00288 0.00288 -3.13297 D140 -0.00468 -0.00002 -0.00001 -0.00298 -0.00299 -0.00767 D141 1.19599 -0.00004 -0.00001 -0.00784 -0.00785 1.18814 D142 -2.98238 -0.00003 -0.00001 -0.00724 -0.00725 -2.98963 D143 -0.87653 -0.00005 -0.00001 -0.00643 -0.00644 -0.88297 D144 -1.93484 0.00001 -0.00000 -0.00180 -0.00180 -1.93664 D145 0.16997 0.00001 -0.00000 -0.00120 -0.00120 0.16877 D146 2.27583 0.00000 -0.00001 -0.00039 -0.00039 2.27543 D147 3.07930 0.00160 0.00005 -0.01131 -0.01132 3.06798 D148 -0.05141 0.00123 0.00003 0.00219 0.00219 -0.04922 D149 -0.00388 -0.00000 -0.00001 0.00755 0.00753 0.00365 D150 -3.13459 -0.00037 -0.00003 0.02105 0.02104 -3.11355 D151 -3.09417 -0.00159 -0.00003 0.00839 0.00830 -3.08587 D152 0.01749 -0.00091 0.00000 0.00597 0.00593 0.02342 D153 -0.00810 0.00000 0.00002 -0.00921 -0.00918 -0.01728 D154 3.10357 0.00068 0.00006 -0.01162 -0.01155 3.09202 D155 -3.14115 -0.00024 -0.00001 0.00277 0.00276 -3.13839 D156 0.00861 0.00015 0.00001 -0.00395 -0.00396 0.00465 D157 -0.00986 0.00012 0.00001 -0.00999 -0.00998 -0.01984 D158 3.13990 0.00051 0.00002 -0.01671 -0.01669 3.12320 D159 1.35834 0.00033 -0.00004 0.02262 0.02258 1.38092 D160 -2.82577 0.00026 -0.00003 0.02210 0.02208 -2.80369 D161 -0.71956 0.00027 -0.00003 0.02283 0.02279 -0.69677 D162 -1.77245 -0.00004 -0.00005 0.03601 0.03596 -1.73649 D163 0.32662 -0.00011 -0.00004 0.03549 0.03546 0.36208 D164 2.43283 -0.00010 -0.00005 0.03621 0.03617 2.46900 D165 -0.00103 -0.00029 -0.00001 0.00189 0.00189 0.00085 D166 3.13191 -0.00054 -0.00004 0.01220 0.01218 -3.13910 D167 -3.13439 0.00011 0.00000 -0.00489 -0.00489 -3.13928 D168 -0.00145 -0.00014 -0.00003 0.00542 0.00540 0.00395 D169 3.13479 -0.00020 -0.00003 0.00509 0.00506 3.13985 D170 -0.01166 0.00029 0.00002 -0.00357 -0.00354 -0.01520 D171 0.00190 0.00005 0.00000 -0.00529 -0.00529 -0.00339 D172 3.13864 0.00055 0.00005 -0.01395 -0.01389 3.12475 D173 -1.18117 0.00003 0.00001 -0.00303 -0.00302 -1.18418 D174 3.00595 0.00014 0.00001 -0.00286 -0.00284 3.00311 D175 0.89845 0.00013 0.00001 -0.00238 -0.00236 0.89609 D176 1.95145 -0.00022 -0.00002 0.00768 0.00765 1.95910 D177 -0.14462 -0.00011 -0.00002 0.00786 0.00783 -0.13679 D178 -2.25211 -0.00013 -0.00002 0.00834 0.00831 -2.24380 D179 0.01624 -0.00016 -0.00002 0.00730 0.00726 0.02350 D180 -3.09656 -0.00079 -0.00006 0.00973 0.00965 -3.08690 D181 -3.13018 0.00033 0.00002 -0.00130 -0.00129 -3.13147 D182 0.04021 -0.00030 -0.00001 0.00113 0.00111 0.04132 D183 0.96202 -0.00020 -0.00005 0.04031 0.04026 1.00228 D184 3.06446 -0.00025 -0.00006 0.03947 0.03941 3.10387 D185 -1.11162 -0.00014 -0.00006 0.04165 0.04158 -1.07003 D186 -2.20932 0.00048 -0.00001 0.03792 0.03791 -2.17140 D187 -0.10688 0.00043 -0.00002 0.03708 0.03706 -0.06982 D188 2.00024 0.00054 -0.00003 0.03926 0.03923 2.03947 Item Value Threshold Converged? Maximum Force 0.017986 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.479349 0.001800 NO RMS Displacement 0.120223 0.001200 NO Predicted change in Energy=-4.606286D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 12:40:23 2016, MaxMem= 2147483648 cpu: 15.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.27D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.657950 -0.921122 -0.483147 2 15 0 -1.662449 -0.918141 0.483834 3 6 0 3.360953 -1.523792 -0.178719 4 6 0 3.722269 -2.378587 0.895445 5 6 0 5.065037 -2.746442 1.046295 6 1 0 5.335536 -3.395354 1.880138 7 6 0 6.068129 -2.299859 0.180817 8 6 0 5.695026 -1.453327 -0.866637 9 1 0 6.458603 -1.085711 -1.553157 10 6 0 4.366561 -1.062521 -1.070761 11 6 0 2.734189 -2.907728 1.911397 12 1 0 2.001932 -2.143421 2.201335 13 6 0 7.503105 -2.736623 0.362300 14 1 0 7.673511 -3.722829 -0.095630 15 6 0 4.059726 -0.139520 -2.231521 16 1 0 3.763844 0.860194 -1.884622 17 6 0 1.660984 0.910756 -0.440825 18 6 0 2.437269 1.659784 0.482317 19 6 0 2.443030 3.055359 0.381201 20 1 0 3.044257 3.623749 1.092485 21 6 0 1.709179 3.739689 -0.592337 22 6 0 0.948339 2.984934 -1.486134 23 1 0 0.366532 3.494701 -2.253431 24 6 0 0.918650 1.588500 -1.441025 25 6 0 3.288907 1.025647 1.558341 26 1 0 4.238144 0.653497 1.151962 27 6 0 1.745420 5.247381 -0.670010 28 1 0 2.779496 5.618556 -0.689171 29 6 0 0.125490 0.847445 -2.490685 30 1 0 -0.608930 0.177727 -2.032705 31 6 0 -3.365883 -1.518688 0.177493 32 6 0 -3.726548 -2.374127 -0.894828 33 6 0 -5.070352 -2.742649 -1.045258 34 1 0 -5.341003 -3.393317 -1.877560 35 6 0 -6.073020 -2.295339 -0.181545 36 6 0 -5.700098 -1.446451 0.865662 37 1 0 -6.463425 -1.077669 1.552004 38 6 0 -4.372667 -1.055735 1.069177 39 6 0 -2.739416 -2.905148 -1.910703 40 1 0 -2.003106 -2.143547 -2.197473 41 6 0 -7.509452 -2.729478 -0.357514 42 1 0 -7.749600 -3.569070 0.312295 43 6 0 -4.064982 -0.130898 2.228323 44 1 0 -3.764332 0.866700 1.879470 45 6 0 -1.660973 0.913787 0.440134 46 6 0 -2.455862 1.665566 -0.464818 47 6 0 -2.454888 3.061121 -0.363165 48 1 0 -3.070635 3.631630 -1.060195 49 6 0 -1.696076 3.742909 0.592857 50 6 0 -0.916667 2.985521 1.468230 51 1 0 -0.314907 3.493200 2.221396 52 6 0 -0.892990 1.589007 1.422432 53 6 0 -3.333974 1.034863 -1.521413 54 1 0 -4.275572 0.666771 -1.094157 55 6 0 -1.725479 5.250716 0.671327 56 1 0 -1.254884 5.700380 -0.214024 57 6 0 -0.077563 0.844862 2.452602 58 1 0 0.646728 0.176426 1.976994 59 14 0 -0.003851 -2.291158 -0.001801 60 1 0 -1.189457 5.611775 1.557554 61 1 0 -2.757560 5.625259 0.715851 62 1 0 -4.943584 -0.020985 2.875277 63 1 0 -3.230124 -0.517919 2.829027 64 1 0 -7.700707 -3.060251 -1.386062 65 1 0 -8.203352 -1.912916 -0.118349 66 1 0 -2.166970 -3.753224 -1.511625 67 1 0 -3.265416 -3.246666 -2.810867 68 1 0 -0.407733 1.552179 -3.139137 69 1 0 0.786161 0.222772 -3.109456 70 1 0 1.232492 5.610114 -1.569124 71 1 0 1.254652 5.698623 0.203498 72 1 0 3.513635 1.758548 2.342656 73 1 0 2.787867 0.167269 2.015679 74 1 0 0.469461 1.547628 3.091613 75 1 0 -0.724890 0.218311 3.083487 76 1 0 -3.572906 1.768725 -2.300630 77 1 0 -2.846660 0.174436 -1.989766 78 1 0 2.157018 -3.751786 1.510643 79 1 0 3.259837 -3.254296 2.809809 80 1 0 4.937189 -0.034724 -2.880870 81 1 0 3.221916 -0.524893 -2.829176 82 1 0 7.759587 -2.822780 1.426391 83 1 0 8.196524 -2.028279 -0.108182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1261899 0.0644199 0.0495754 Leave Link 202 at Mon Jul 4 12:40:23 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5250.0353790238 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1993071046 Hartrees. Nuclear repulsion after empirical dispersion term = 5249.8360719192 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 12:40:23 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.11D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.21D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0768772145 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1067 1078 1080 1087 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 12:49:34 2016, MaxMem= 2147483648 cpu: 4341.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 12:49:34 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000167 -0.002369 0.000582 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58460420966 Leave Link 401 at Mon Jul 4 12:49:51 2016, MaxMem= 2147483648 cpu: 136.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.89156806220 DIIS: error= 4.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.89156806220 IErMin= 1 ErrMin= 4.94D-03 ErrMax= 4.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 2.37D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 GapD= 0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.27D-04 MaxDP=9.18D-03 OVMax= 3.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.27D-04 CP: 1.00D+00 E= -2369.93109108164 Delta-E= -0.039523019442 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93109108164 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 2.37D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.966D-02 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.962D-02 0.990D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=4.24D-03 DE=-3.95D-02 OVMax= 1.44D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 9.97D-01 E= -2369.92995868148 Delta-E= 0.001132400162 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93109108164 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 2.65D-04 IDIUse=3 WtCom= 2.40D-01 WtEn= 7.60D-01 Coeff-Com: -0.169D-02 0.690D+00 0.311D+00 Coeff-En: 0.000D+00 0.773D+00 0.227D+00 Coeff: -0.406D-03 0.753D+00 0.248D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=2.34D-03 DE= 1.13D-03 OVMax= 9.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.00D+00 4.94D-01 E= -2369.93135805776 Delta-E= -0.001399376280 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93135805776 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.142D-02 0.388D+00 0.106D+00 0.507D+00 Coeff-En: 0.000D+00 0.123D+00 0.000D+00 0.877D+00 Coeff: -0.142D-02 0.387D+00 0.106D+00 0.508D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=1.05D-03 DE=-1.40D-03 OVMax= 2.29D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.28D-06 CP: 1.00D+00 1.00D+00 3.76D-01 5.75D-01 E= -2369.93139759326 Delta-E= -0.000039535504 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93139759326 IErMin= 5 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 4.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.783D-03 0.211D+00 0.437D-01 0.384D+00 0.362D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.161D+00 0.839D+00 Coeff: -0.782D-03 0.211D+00 0.436D-01 0.384D+00 0.362D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=3.71D-04 DE=-3.95D-05 OVMax= 1.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2369.93078952072 Delta-E= 0.000608072543 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93078952072 IErMin= 1 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 7.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=3.71D-04 DE= 6.08D-04 OVMax= 1.57D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 E= -2369.93078565503 Delta-E= 0.000003865693 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93078952072 IErMin= 1 ErrMin= 5.51D-05 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 7.86D-06 IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01 Coeff-Com: 0.574D+00 0.426D+00 Coeff-En: 0.607D+00 0.393D+00 Coeff: 0.592D+00 0.408D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=6.43D-04 DE= 3.87D-06 OVMax= 1.96D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 1.01D+00 E= -2369.93079046696 Delta-E= -0.000004811931 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93079046696 IErMin= 1 ErrMin= 5.51D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-06 BMatP= 7.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.269D-01 0.437D+00 0.536D+00 Coeff-En: 0.000D+00 0.431D+00 0.569D+00 Coeff: 0.269D-01 0.437D+00 0.536D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.39D-04 DE=-4.81D-06 OVMax= 1.16D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.03D+00 5.22D-01 E= -2369.93079868338 Delta-E= -0.000008216425 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93079868338 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-07 BMatP= 7.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.292D+00 0.388D+00 0.331D+00 Coeff: -0.104D-01 0.292D+00 0.388D+00 0.331D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.31D-04 DE=-8.22D-06 OVMax= 3.64D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 1.00D+00 1.03D+00 5.80D-01 4.90D-01 E= -2369.93079954612 Delta-E= -0.000000862733 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93079954612 IErMin= 5 ErrMin= 6.87D-06 ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-08 BMatP= 7.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-02 0.162D+00 0.220D+00 0.234D+00 0.394D+00 Coeff: -0.875D-02 0.162D+00 0.220D+00 0.234D+00 0.394D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=3.32D-05 DE=-8.63D-07 OVMax= 1.14D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.03D+00 5.71D-01 5.09D-01 6.49D-01 E= -2369.93079960348 Delta-E= -0.000000057364 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93079960348 IErMin= 6 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-09 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.838D-01 0.115D+00 0.130D+00 0.277D+00 0.399D+00 Coeff: -0.514D-02 0.838D-01 0.115D+00 0.130D+00 0.277D+00 0.399D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.63D-05 DE=-5.74D-08 OVMax= 5.17D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.46D-08 CP: 1.00D+00 1.03D+00 5.75D-01 5.07D-01 6.90D-01 CP: 7.38D-01 E= -2369.93079960853 Delta-E= -0.000000005054 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93079960853 IErMin= 7 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 6.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.283D-01 0.397D-01 0.480D-01 0.128D+00 0.343D+00 Coeff-Com: 0.415D+00 Coeff: -0.192D-02 0.283D-01 0.397D-01 0.480D-01 0.128D+00 0.343D+00 Coeff: 0.415D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=6.74D-06 DE=-5.05D-09 OVMax= 2.10D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.03D+00 5.74D-01 5.07D-01 6.85D-01 CP: 7.96D-01 5.76D-01 E= -2369.93079961090 Delta-E= -0.000000002367 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93079961090 IErMin= 8 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-03 0.768D-02 0.111D-01 0.143D-01 0.459D-01 0.170D+00 Coeff-Com: 0.278D+00 0.473D+00 Coeff: -0.628D-03 0.768D-02 0.111D-01 0.143D-01 0.459D-01 0.170D+00 Coeff: 0.278D+00 0.473D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.60D-06 DE=-2.37D-09 OVMax= 6.42D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.03D+00 5.74D-01 5.09D-01 6.86D-01 CP: 8.05D-01 6.27D-01 6.06D-01 E= -2369.93079961104 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93079961104 IErMin= 9 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.217D-02 0.326D-02 0.471D-02 0.188D-01 0.847D-01 Coeff-Com: 0.158D+00 0.347D+00 0.381D+00 Coeff: -0.226D-03 0.217D-02 0.326D-02 0.471D-02 0.188D-01 0.847D-01 Coeff: 0.158D+00 0.347D+00 0.381D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=8.54D-07 DE=-1.36D-10 OVMax= 3.46D-06 SCF Done: E(RB97D) = -2369.93079961 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0031 KE= 2.362526701578D+03 PE=-1.605922758280D+04 EE= 6.076934009690D+03 Leave Link 502 at Mon Jul 4 12:55:04 2016, MaxMem= 2147483648 cpu: 2464.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 12:55:05 2016, MaxMem= 2147483648 cpu: 8.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 12:55:05 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 12:56:08 2016, MaxMem= 2147483648 cpu: 502.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 4.59792119D-03 8.82672329D-01 2.31519965D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000338491 0.000331465 -0.000224617 2 15 -0.000244339 0.000616337 0.000257786 3 6 0.001270772 0.000710766 0.000091087 4 6 0.000231213 -0.000521661 -0.000155376 5 6 0.000004407 -0.000126925 -0.000160279 6 1 -0.000014095 0.000037261 0.000010981 7 6 0.000548974 0.000296215 -0.000115770 8 6 -0.000060126 0.000140328 0.000258947 9 1 0.000033449 -0.000080280 0.000021430 10 6 -0.000588116 0.000909950 0.000367361 11 6 -0.000360726 -0.000021804 -0.000436241 12 1 -0.000263278 0.000682560 -0.000181341 13 6 -0.000058574 -0.000108420 0.000009529 14 1 -0.000027092 -0.000083781 0.000078165 15 6 -0.001098230 0.000351492 0.000086823 16 1 -0.000984422 -0.000617877 0.000703931 17 6 -0.000739557 -0.000626636 0.000702067 18 6 -0.000300765 -0.000164614 0.000626288 19 6 -0.000270740 0.000028837 -0.000247678 20 1 0.000059523 -0.000008060 -0.000051802 21 6 -0.000343747 -0.000417614 0.000168609 22 6 -0.000000854 0.000179893 0.000187310 23 1 0.000158208 0.000026321 -0.000083586 24 6 0.000413497 0.000173157 0.000076963 25 6 0.000358891 -0.000051360 -0.000331366 26 1 -0.000252201 0.000174176 0.000306149 27 6 0.000298745 0.000111092 -0.000461835 28 1 -0.000113604 -0.000071339 0.000066764 29 6 0.000045534 0.000690401 0.000137791 30 1 0.000744218 -0.000535995 -0.000148298 31 6 -0.001290266 0.000416248 -0.000572055 32 6 -0.000260846 -0.000512815 0.000269589 33 6 -0.000065312 -0.000091706 0.000199739 34 1 0.000043564 0.000023576 -0.000036488 35 6 -0.000522607 0.000348524 -0.000011890 36 6 0.000077470 0.000046997 -0.000228989 37 1 -0.000053232 -0.000045239 -0.000000112 38 6 0.000567259 0.000582774 -0.000715563 39 6 0.000424603 0.000098424 0.000465106 40 1 0.000299478 0.000674500 -0.000057272 41 6 0.000087404 -0.000072617 -0.000032971 42 1 0.000021314 -0.000123627 -0.000040212 43 6 0.001124131 0.000235456 -0.000180869 44 1 0.000987360 -0.000890840 -0.000516059 45 6 0.000291727 -0.000999159 -0.000082078 46 6 -0.000062398 -0.000326981 -0.000291792 47 6 0.000136391 0.000151074 0.000247647 48 1 -0.000040889 -0.000007361 0.000070678 49 6 0.000245870 -0.000437748 -0.000018934 50 6 0.000243360 0.000110653 -0.000303998 51 1 -0.000170853 0.000005491 0.000078376 52 6 -0.000305133 0.000111651 -0.000493598 53 6 -0.000785740 0.000368762 0.000653588 54 1 0.000242624 0.000052014 -0.000181918 55 6 -0.000265243 0.000258630 0.000400615 56 1 -0.000236741 0.000170575 0.000344882 57 6 0.000521171 0.000569733 -0.000632597 58 1 0.000155720 -0.000447446 -0.000067640 59 14 -0.000096526 -0.000524859 0.000146791 60 1 -0.000114976 -0.000005326 -0.000134610 61 1 0.000106915 -0.000071945 -0.000052204 62 1 0.000188270 -0.000398961 0.000082289 63 1 -0.000147626 0.000025226 -0.000013702 64 1 0.000014239 0.000003221 0.000104793 65 1 0.000035579 0.000103133 -0.000011508 66 1 0.000120738 -0.000118483 -0.000129432 67 1 0.000192363 -0.000134124 0.000160986 68 1 -0.000004448 0.000275286 0.000197153 69 1 0.000062142 0.000075893 -0.000091144 70 1 0.000103911 0.000028615 0.000107313 71 1 0.000247837 0.000019937 -0.000357129 72 1 0.000015248 0.000131808 -0.000163185 73 1 -0.000023895 -0.000924710 -0.000284465 74 1 -0.000015993 0.000150657 -0.000136421 75 1 0.000128459 0.000089678 -0.000024216 76 1 0.000005378 0.000242121 0.000071397 77 1 -0.000478523 -0.000749231 0.000654707 78 1 -0.000113154 -0.000061697 0.000171589 79 1 -0.000193742 -0.000158032 -0.000107018 80 1 -0.000209591 -0.000387118 0.000054557 81 1 0.000055338 0.000012618 0.000016035 82 1 -0.000021078 0.000006456 -0.000101014 83 1 -0.000052511 0.000076409 0.000013464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290266 RMS 0.000356404 Leave Link 716 at Mon Jul 4 12:56:08 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004985840 RMS 0.000996013 Search for a local minimum. Step number 16 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99601D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 DE= 1.10D-03 DEPred=-4.61D-04 R=-2.38D+00 Trust test=-2.38D+00 RLast= 3.15D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84039. Iteration 1 RMS(Cart)= 0.10093521 RMS(Int)= 0.00123751 Iteration 2 RMS(Cart)= 0.00297272 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 ITry= 1 IFail=0 DXMaxC= 4.02D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46192 0.00129 0.00339 0.00000 0.00339 3.46531 R2 3.46268 -0.00092 0.00125 0.00000 0.00125 3.46393 R3 4.17038 0.00121 0.00068 0.00000 0.00068 4.17106 R4 3.46196 0.00126 0.00339 0.00000 0.00339 3.46535 R5 3.46283 -0.00078 0.00116 0.00000 0.00116 3.46399 R6 4.17110 0.00121 0.00067 0.00000 0.00067 4.17178 R7 2.68252 0.00119 -0.00004 0.00000 -0.00004 2.68248 R8 2.68564 0.00358 -0.00006 0.00000 -0.00006 2.68559 R9 2.64636 -0.00041 -0.00102 0.00000 -0.00102 2.64533 R10 2.85871 -0.00054 -0.00146 0.00000 -0.00146 2.85725 R11 2.06106 -0.00003 -0.00072 0.00000 -0.00072 2.06033 R12 2.64203 -0.00081 -0.00166 0.00000 -0.00166 2.64036 R13 2.64087 -0.00050 -0.00170 0.00000 -0.00170 2.63917 R14 2.85521 0.00018 -0.00087 0.00000 -0.00087 2.85434 R15 2.06102 -0.00005 -0.00066 0.00000 -0.00066 2.06036 R16 2.64509 -0.00001 -0.00118 0.00000 -0.00118 2.64391 R17 2.86182 -0.00027 -0.00130 0.00000 -0.00130 2.86053 R18 2.07391 0.00030 -0.00078 0.00000 -0.00078 2.07313 R19 2.07540 0.00008 -0.00123 0.00000 -0.00123 2.07417 R20 2.07316 0.00024 -0.00118 0.00000 -0.00118 2.07198 R21 2.07985 0.00012 -0.00104 0.00000 -0.00104 2.07881 R22 2.07483 0.00010 -0.00113 0.00000 -0.00113 2.07370 R23 2.07348 0.00009 -0.00115 0.00000 -0.00115 2.07234 R24 2.07639 -0.00114 -0.00151 0.00000 -0.00151 2.07488 R25 2.07231 0.00012 -0.00132 0.00000 -0.00132 2.07099 R26 2.07666 0.00005 -0.00110 0.00000 -0.00110 2.07557 R27 2.68305 -0.00030 -0.00174 0.00000 -0.00174 2.68131 R28 2.67968 0.00126 -0.00026 0.00000 -0.00026 2.67942 R29 2.64419 -0.00049 -0.00091 0.00000 -0.00091 2.64328 R30 2.85671 0.00061 -0.00038 0.00000 -0.00038 2.85632 R31 2.06185 0.00001 -0.00077 0.00000 -0.00077 2.06108 R32 2.64198 -0.00028 -0.00088 0.00000 -0.00088 2.64110 R33 2.63710 0.00040 -0.00052 0.00000 -0.00052 2.63658 R34 2.85372 0.00016 -0.00034 0.00000 -0.00034 2.85338 R35 2.05894 0.00004 -0.00022 0.00000 -0.00022 2.05872 R36 2.64085 0.00047 -0.00000 0.00000 -0.00000 2.64085 R37 2.85346 0.00028 0.00072 0.00000 0.00072 2.85418 R38 2.07413 0.00029 -0.00071 0.00000 -0.00071 2.07342 R39 2.07250 0.00020 -0.00140 0.00000 -0.00140 2.07110 R40 2.06751 0.00085 0.00050 0.00000 0.00050 2.06802 R41 2.07651 0.00007 -0.00117 0.00000 -0.00117 2.07534 R42 2.07274 0.00014 -0.00097 0.00000 -0.00097 2.07177 R43 2.07654 0.00042 -0.00062 0.00000 -0.00062 2.07592 R44 2.06806 0.00091 -0.00060 0.00000 -0.00060 2.06745 R45 2.07136 0.00030 -0.00085 0.00000 -0.00085 2.07050 R46 2.07834 -0.00013 -0.00131 0.00000 -0.00131 2.07702 R47 2.68030 0.00129 -0.00002 0.00000 -0.00002 2.68028 R48 2.68782 0.00353 -0.00001 0.00000 -0.00001 2.68781 R49 2.64848 -0.00038 -0.00099 0.00000 -0.00099 2.64749 R50 2.85868 -0.00056 -0.00142 0.00000 -0.00142 2.85726 R51 2.06088 -0.00004 -0.00071 0.00000 -0.00071 2.06017 R52 2.63983 -0.00078 -0.00171 0.00000 -0.00171 2.63812 R53 2.64313 -0.00056 -0.00167 0.00000 -0.00167 2.64146 R54 2.85516 0.00018 -0.00089 0.00000 -0.00089 2.85428 R55 2.06122 -0.00005 -0.00067 0.00000 -0.00067 2.06055 R56 2.64302 -0.00006 -0.00119 0.00000 -0.00119 2.64183 R57 2.86193 -0.00023 -0.00129 0.00000 -0.00129 2.86064 R58 2.07391 0.00029 -0.00081 0.00000 -0.00081 2.07309 R59 2.07542 0.00007 -0.00125 0.00000 -0.00125 2.07417 R60 2.07320 0.00025 -0.00118 0.00000 -0.00118 2.07202 R61 2.07975 0.00013 -0.00103 0.00000 -0.00103 2.07873 R62 2.07345 0.00010 -0.00116 0.00000 -0.00116 2.07229 R63 2.07480 0.00010 -0.00110 0.00000 -0.00110 2.07370 R64 2.07637 -0.00119 -0.00149 0.00000 -0.00149 2.07488 R65 2.07231 0.00012 -0.00132 0.00000 -0.00132 2.07098 R66 2.07665 0.00011 -0.00110 0.00000 -0.00110 2.07555 R67 2.68312 -0.00017 -0.00176 0.00000 -0.00176 2.68136 R68 2.67957 0.00112 -0.00012 0.00000 -0.00012 2.67944 R69 2.64420 -0.00035 -0.00093 0.00000 -0.00093 2.64327 R70 2.85671 0.00045 -0.00032 0.00000 -0.00032 2.85640 R71 2.06186 0.00001 -0.00077 0.00000 -0.00077 2.06109 R72 2.64198 -0.00024 -0.00089 0.00000 -0.00089 2.64108 R73 2.63709 0.00030 -0.00050 0.00000 -0.00050 2.63660 R74 2.85374 0.00020 -0.00036 0.00000 -0.00036 2.85338 R75 2.05895 0.00002 -0.00023 0.00000 -0.00023 2.05872 R76 2.64083 0.00037 0.00002 0.00000 0.00002 2.64085 R77 2.85338 -0.00007 0.00089 0.00000 0.00089 2.85427 R78 2.07409 0.00024 -0.00070 0.00000 -0.00070 2.07339 R79 2.07252 0.00023 -0.00142 0.00000 -0.00142 2.07110 R80 2.06765 0.00110 0.00035 0.00000 0.00035 2.06800 R81 2.07655 0.00044 -0.00063 0.00000 -0.00063 2.07592 R82 2.07275 0.00017 -0.00098 0.00000 -0.00098 2.07177 R83 2.07651 0.00008 -0.00117 0.00000 -0.00117 2.07534 R84 2.06803 0.00009 -0.00052 0.00000 -0.00052 2.06751 R85 2.07134 0.00019 -0.00082 0.00000 -0.00082 2.07052 R86 2.07837 0.00003 -0.00136 0.00000 -0.00136 2.07700 A1 1.90023 -0.00026 -0.00659 0.00000 -0.00655 1.89368 A2 2.04826 0.00025 -0.01351 0.00000 -0.01348 2.03478 A3 2.23553 -0.00051 0.00322 0.00000 0.00327 2.23880 A4 1.90126 0.00182 -0.00756 0.00000 -0.00752 1.89374 A5 2.04654 -0.00120 -0.01295 0.00000 -0.01292 2.03361 A6 2.23447 -0.00137 0.00326 0.00000 0.00331 2.23779 A7 2.16573 -0.00329 0.00166 0.00000 0.00166 2.16739 A8 2.03386 0.00499 0.00020 0.00000 0.00020 2.03406 A9 2.08324 -0.00169 -0.00189 0.00000 -0.00189 2.08135 A10 2.07573 0.00105 0.00024 0.00000 0.00024 2.07597 A11 2.15624 0.00018 0.00228 0.00000 0.00228 2.15853 A12 2.05111 -0.00124 -0.00268 0.00000 -0.00268 2.04843 A13 2.06741 -0.00002 -0.00082 0.00000 -0.00082 2.06659 A14 2.13810 0.00009 0.00188 0.00000 0.00188 2.13998 A15 2.07759 -0.00007 -0.00109 0.00000 -0.00109 2.07650 A16 2.05548 0.00017 -0.00244 0.00000 -0.00244 2.05303 A17 2.11147 -0.00009 0.00120 0.00000 0.00120 2.11267 A18 2.11612 -0.00008 0.00125 0.00000 0.00125 2.11737 A19 2.08181 -0.00040 -0.00101 0.00000 -0.00101 2.08080 A20 2.13155 0.00077 0.00193 0.00000 0.00193 2.13347 A21 2.06982 -0.00037 -0.00092 0.00000 -0.00092 2.06890 A22 2.08221 -0.00039 0.00029 0.00000 0.00029 2.08250 A23 2.13596 0.00419 0.00238 0.00000 0.00238 2.13834 A24 2.06490 -0.00379 -0.00261 0.00000 -0.00261 2.06229 A25 1.94941 -0.00074 -0.00058 0.00000 -0.00058 1.94883 A26 1.94660 -0.00005 0.00162 0.00000 0.00162 1.94822 A27 1.92572 -0.00001 -0.00069 0.00000 -0.00069 1.92503 A28 1.85562 0.00055 0.00092 0.00000 0.00092 1.85655 A29 1.90006 0.00022 -0.00078 0.00000 -0.00078 1.89928 A30 1.88372 0.00009 -0.00049 0.00000 -0.00049 1.88323 A31 1.93488 0.00001 0.00064 0.00000 0.00064 1.93552 A32 1.94009 0.00000 0.00021 0.00000 0.00021 1.94030 A33 1.94130 -0.00002 0.00018 0.00000 0.00018 1.94148 A34 1.87209 0.00002 -0.00044 0.00000 -0.00044 1.87165 A35 1.87781 0.00000 -0.00037 0.00000 -0.00037 1.87744 A36 1.89504 -0.00001 -0.00027 0.00000 -0.00027 1.89477 A37 1.94669 0.00059 0.00155 0.00000 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-0.00008 -0.00699 0.00000 -0.00698 -2.25079 D179 0.02350 0.00003 -0.00610 0.00000 -0.00610 0.01740 D180 -3.08690 0.00031 -0.00811 0.00000 -0.00811 -3.09501 D181 -3.13147 0.00024 0.00108 0.00000 0.00108 -3.13039 D182 0.04132 0.00052 -0.00093 0.00000 -0.00093 0.04039 D183 1.00228 -0.00015 -0.03384 0.00000 -0.03384 0.96844 D184 3.10387 0.00019 -0.03312 0.00000 -0.03312 3.07075 D185 -1.07003 -0.00001 -0.03495 0.00000 -0.03495 -1.10498 D186 -2.17140 -0.00047 -0.03186 0.00000 -0.03186 -2.20327 D187 -0.06982 -0.00013 -0.03114 0.00000 -0.03115 -0.10096 D188 2.03947 -0.00033 -0.03297 0.00000 -0.03297 2.00650 Item Value Threshold Converged? Maximum Force 0.004986 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.402232 0.001800 NO RMS Displacement 0.101095 0.001200 NO Predicted change in Energy=-5.418143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 12:56:10 2016, MaxMem= 2147483648 cpu: 13.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.99D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661713 -0.904473 -0.505658 2 15 0 -1.663139 -0.903860 0.511904 3 6 0 3.357364 -1.525505 -0.186638 4 6 0 3.716675 -2.326234 0.929034 5 6 0 5.053085 -2.713525 1.082642 6 1 0 5.321371 -3.318995 1.948751 7 6 0 6.053856 -2.339050 0.182392 8 6 0 5.683130 -1.543788 -0.904154 9 1 0 6.444338 -1.231839 -1.619689 10 6 0 4.361552 -1.134946 -1.113321 11 6 0 2.738191 -2.768235 1.993607 12 1 0 2.041080 -1.964659 2.261603 13 6 0 7.481021 -2.796973 0.369391 14 1 0 7.623264 -3.811553 -0.031268 15 6 0 4.062910 -0.273932 -2.321972 16 1 0 3.795105 0.750812 -2.032589 17 6 0 1.691139 0.927138 -0.439726 18 6 0 2.462003 1.648063 0.508576 19 6 0 2.484421 3.044770 0.436143 20 1 0 3.080092 3.591399 1.168231 21 6 0 1.768880 3.758289 -0.529368 22 6 0 1.010808 3.029572 -1.446391 23 1 0 0.439123 3.561684 -2.205920 24 6 0 0.963253 1.632992 -1.430867 25 6 0 3.279503 0.981000 1.590869 26 1 0 4.221157 0.580325 1.195128 27 6 0 1.812321 5.267143 -0.566800 28 1 0 2.847329 5.634350 -0.563037 29 6 0 0.163946 0.926211 -2.499874 30 1 0 -0.563232 0.235429 -2.062866 31 6 0 -3.357669 -1.524839 0.186753 32 6 0 -3.712486 -2.326486 -0.928220 33 6 0 -5.049103 -2.715922 -1.084962 34 1 0 -5.314554 -3.323428 -1.950410 35 6 0 -6.052254 -2.341823 -0.189059 36 6 0 -5.685516 -1.543913 0.898458 37 1 0 -6.448740 -1.231607 1.611844 38 6 0 -4.365965 -1.133819 1.110583 39 6 0 -2.731776 -2.768901 -1.990583 40 1 0 -2.031095 -1.966995 -2.254159 41 6 0 -7.479917 -2.798819 -0.374247 42 1 0 -7.694823 -3.677109 0.252218 43 6 0 -4.070629 -0.270853 2.318726 44 1 0 -3.799958 0.752835 2.028286 45 6 0 -1.691400 0.927658 0.442173 46 6 0 -2.459575 1.647354 -0.509277 47 6 0 -2.481610 3.044180 -0.439136 48 1 0 -3.075160 3.589884 -1.173636 49 6 0 -1.768172 3.758972 0.526972 50 6 0 -1.012591 3.031462 1.447018 51 1 0 -0.442531 3.564609 2.207044 52 6 0 -0.965598 1.634835 1.433917 53 6 0 -3.274444 0.979026 -1.592825 54 1 0 -4.217435 0.579492 -1.199157 55 6 0 -1.811150 5.267901 0.561778 56 1 0 -1.309924 5.696307 -0.316866 57 6 0 -0.169502 0.929427 2.506290 58 1 0 0.558985 0.237904 2.072573 59 14 0 -0.000459 -2.264378 0.003943 60 1 0 -1.312888 5.658249 1.456938 61 1 0 -2.846024 5.635452 0.555416 62 1 0 -4.944886 -0.222559 2.977799 63 1 0 -3.220879 -0.669976 2.888780 64 1 0 -7.674493 -3.079541 -1.416308 65 1 0 -8.189199 -2.012534 -0.086390 66 1 0 -2.120498 -3.614563 -1.650093 67 1 0 -3.266697 -3.082548 -2.894866 68 1 0 -0.378033 1.651510 -3.116866 69 1 0 0.820839 0.329217 -3.148056 70 1 0 1.312479 5.656129 -1.461673 71 1 0 1.312897 5.697227 0.312047 72 1 0 3.517645 1.701250 2.381877 73 1 0 2.745065 0.136853 2.037395 74 1 0 0.370606 1.655539 3.123981 75 1 0 -0.828376 0.333357 3.153294 76 1 0 -3.510001 1.698235 -2.385558 77 1 0 -2.739297 0.133921 -2.036659 78 1 0 2.122827 -3.610756 1.652701 79 1 0 3.275046 -3.086109 2.895236 80 1 0 4.934647 -0.228388 -2.984575 81 1 0 3.210240 -0.672830 -2.887826 82 1 0 7.751788 -2.826221 1.432413 83 1 0 8.182402 -2.134061 -0.151393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248040 0.0641660 0.0495722 Leave Link 202 at Mon Jul 4 12:56:10 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5237.2478581880 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1960305734 Hartrees. Nuclear repulsion after empirical dispersion term = 5237.0518276146 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 12:56:10 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.18D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.29D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0951034156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1079 1086 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 13:04:43 2016, MaxMem= 2147483648 cpu: 4029.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 13:04:43 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000031 -0.000366 0.000089 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000136 0.002003 -0.000493 Ang= 0.24 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.60D-01 Max alpha theta= 2.834 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 13:04:49 2016, MaxMem= 2147483648 cpu: 45.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93228684276 DIIS: error= 5.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93228684276 IErMin= 1 ErrMin= 5.72D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-06 BMatP= 9.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 69.271 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=2.96D-03 OVMax= 1.10D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.48D-05 CP: 1.00D+00 E= -2369.93229811837 Delta-E= -0.000011275608 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93229811837 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 9.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-01 0.945D+00 Coeff: 0.547D-01 0.945D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=3.72D-04 DE=-1.13D-05 OVMax= 1.49D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93191788385 Delta-E= 0.000380234522 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93191788385 IErMin= 1 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=3.72D-04 DE= 3.80D-04 OVMax= 3.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 E= -2369.93189238156 Delta-E= 0.000025502292 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93191788385 IErMin= 1 ErrMin= 5.89D-05 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.660D+00 0.340D+00 Coeff-En: 0.744D+00 0.256D+00 Coeff: 0.706D+00 0.294D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=9.12D-04 DE= 2.55D-05 OVMax= 3.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.69D-06 CP: 1.00D+00 9.70D-01 E= -2369.93192969089 Delta-E= -0.000037309338 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93192969089 IErMin= 3 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01 0.203D+00 0.767D+00 Coeff: 0.305D-01 0.203D+00 0.767D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.30D-04 DE=-3.73D-05 OVMax= 5.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.00D+00 8.68D-01 E= -2369.93193048271 Delta-E= -0.000000791821 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93193048271 IErMin= 4 ErrMin= 4.65D-05 ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.139D+00 0.589D+00 0.286D+00 Coeff: -0.133D-01 0.139D+00 0.589D+00 0.286D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.06D-04 DE=-7.92D-07 OVMax= 5.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 1.00D+00 8.46D-01 3.82D-01 E= -2369.93193222292 Delta-E= -0.000001740210 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93193222292 IErMin= 5 ErrMin= 9.69D-06 ErrMax= 9.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-08 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.828D-01 0.355D+00 0.201D+00 0.372D+00 Coeff: -0.109D-01 0.828D-01 0.355D+00 0.201D+00 0.372D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.86D-05 DE=-1.74D-06 OVMax= 8.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.00D+00 8.44D-01 4.36D-01 8.14D-01 E= -2369.93193228059 Delta-E= -0.000000057668 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93193228059 IErMin= 6 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 5.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.262D-01 0.113D+00 0.747D-01 0.226D+00 0.564D+00 Coeff: -0.378D-02 0.262D-01 0.113D+00 0.747D-01 0.226D+00 0.564D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.21D-08 MaxDP=1.28D-05 DE=-5.77D-08 OVMax= 3.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.52D-08 CP: 1.00D+00 1.00D+00 8.46D-01 4.36D-01 8.20D-01 CP: 7.06D-01 E= -2369.93193228195 Delta-E= -0.000000001359 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93193228195 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.106D-01 0.453D-01 0.342D-01 0.133D+00 0.451D+00 Coeff-Com: 0.327D+00 Coeff: -0.164D-02 0.106D-01 0.453D-01 0.342D-01 0.133D+00 0.451D+00 Coeff: 0.327D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=7.08D-06 DE=-1.36D-09 OVMax= 2.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.00D+00 8.45D-01 4.39D-01 8.17D-01 CP: 7.95D-01 4.33D-01 E= -2369.93193228419 Delta-E= -0.000000002237 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93193228419 IErMin= 8 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-03 0.339D-02 0.145D-01 0.125D-01 0.612D-01 0.242D+00 Coeff-Com: 0.250D+00 0.417D+00 Coeff: -0.611D-03 0.339D-02 0.145D-01 0.125D-01 0.612D-01 0.242D+00 Coeff: 0.250D+00 0.417D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.77D-06 DE=-2.24D-09 OVMax= 7.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.00D+00 8.45D-01 4.36D-01 8.21D-01 CP: 7.85D-01 5.44D-01 6.57D-01 E= -2369.93193228436 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93193228436 IErMin= 9 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.787D-03 0.348D-02 0.367D-02 0.233D-01 0.105D+00 Coeff-Com: 0.129D+00 0.305D+00 0.430D+00 Coeff: -0.191D-03 0.787D-03 0.348D-02 0.367D-02 0.233D-01 0.105D+00 Coeff: 0.129D+00 0.305D+00 0.430D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=8.55D-07 DE=-1.72D-10 OVMax= 2.29D-06 SCF Done: E(RB97D) = -2369.93193228 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0031 KE= 2.362557685858D+03 PE=-1.603371286144D+04 EE= 6.064171415680D+03 Leave Link 502 at Mon Jul 4 13:09:25 2016, MaxMem= 2147483648 cpu: 2174.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 13:09:26 2016, MaxMem= 2147483648 cpu: 8.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 13:09:26 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 13:10:33 2016, MaxMem= 2147483648 cpu: 505.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-6.01594685D-04 8.79047782D-01 5.27203278D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000544327 -0.000239115 -0.000189908 2 15 -0.000522885 -0.000125536 0.000201037 3 6 0.000968192 0.000425602 0.000420771 4 6 0.000030088 -0.000124105 0.000022311 5 6 -0.000153683 -0.000700643 -0.000648242 6 1 -0.000053135 -0.000185836 -0.000216700 7 6 0.000690879 0.000207015 0.000017619 8 6 -0.000849149 0.000430793 0.000611553 9 1 -0.000189039 0.000088280 0.000148462 10 6 -0.000051520 0.000170530 0.000149529 11 6 0.000192407 0.000107014 -0.000060843 12 1 0.000190620 0.000602645 -0.000062838 13 6 0.000009270 -0.000042996 -0.000001444 14 1 0.000020442 -0.000358357 0.000277481 15 6 -0.000157811 0.000228503 0.000045463 16 1 -0.000000242 0.000163603 -0.000263546 17 6 -0.000093207 -0.001045963 0.000757193 18 6 -0.000242882 -0.000132183 0.000092904 19 6 -0.000508168 0.000424218 -0.000884815 20 1 -0.000119711 0.000097703 -0.000284566 21 6 -0.000035209 -0.000813657 0.000087300 22 6 0.000852627 0.000626263 0.000465210 23 1 0.000194729 0.000138671 0.000060907 24 6 0.000096127 0.000264892 0.000056981 25 6 0.000110209 0.000123353 -0.000324068 26 1 -0.000289586 0.000143341 0.000204884 27 6 0.000241403 -0.000050831 -0.000225586 28 1 -0.000490587 0.000054576 0.000009062 29 6 0.000024162 0.000007206 -0.000195786 30 1 0.000416450 -0.000356537 -0.000454360 31 6 -0.000946786 0.000302249 -0.000569654 32 6 -0.000025163 -0.000141333 0.000020437 33 6 0.000082442 -0.000511895 0.000857136 34 1 0.000054533 -0.000109182 0.000259516 35 6 -0.000657641 0.000259967 -0.000155480 36 6 0.000868039 0.000167383 -0.000648587 37 1 0.000185966 0.000033699 -0.000176381 38 6 0.000041149 0.000112990 -0.000198083 39 6 -0.000165789 0.000136619 0.000028326 40 1 -0.000156393 0.000599012 -0.000132746 41 6 0.000008319 -0.000024821 -0.000042914 42 1 -0.000011996 -0.000413299 -0.000197656 43 6 0.000172326 0.000193625 -0.000110093 44 1 0.000011492 0.000230936 0.000196838 45 6 0.000066751 -0.001222830 -0.000352021 46 6 0.000244826 -0.000163912 -0.000043014 47 6 0.000533789 0.000655043 0.000706234 48 1 0.000126880 0.000178166 0.000236612 49 6 -0.000013573 -0.000798921 0.000189485 50 6 -0.000824111 0.000492144 -0.000657531 51 1 -0.000185602 0.000124034 -0.000107353 52 6 -0.000082174 0.000231643 -0.000138997 53 6 -0.000084086 0.000216999 0.000265535 54 1 0.000297347 0.000054087 -0.000242490 55 6 -0.000245033 0.000040384 0.000226556 56 1 -0.000548855 0.000263208 0.000546399 57 6 -0.000066698 0.000102336 0.000200555 58 1 -0.000517689 -0.000164130 0.000564946 59 14 -0.000039092 -0.000218621 0.000050173 60 1 -0.000209767 0.000019707 -0.000388098 61 1 0.000494049 0.000020548 -0.000021566 62 1 0.000495265 -0.000158509 -0.000211963 63 1 -0.000285397 -0.000297353 -0.000162048 64 1 0.000016974 0.000000988 0.000483688 65 1 0.000260170 0.000355806 -0.000145138 66 1 -0.000165924 -0.000423922 -0.000243790 67 1 0.000270869 -0.000073837 0.000475061 68 1 0.000171976 0.000386509 0.000244806 69 1 -0.000429330 -0.000222662 0.000070755 70 1 0.000214298 0.000133358 0.000363164 71 1 0.000554917 0.000039426 -0.000601283 72 1 0.000024617 0.000388602 -0.000551922 73 1 0.000317403 -0.000558210 -0.000105042 74 1 -0.000145984 0.000303102 -0.000368726 75 1 0.000410656 -0.000260029 0.000014523 76 1 -0.000000922 0.000548848 0.000394976 77 1 -0.000282411 -0.000440418 0.000251422 78 1 0.000150918 -0.000325644 0.000366227 79 1 -0.000280049 -0.000212539 -0.000422824 80 1 -0.000497082 -0.000056322 0.000250405 81 1 0.000272769 -0.000246005 0.000248064 82 1 -0.000042280 -0.000044867 -0.000469171 83 1 -0.000264031 0.000369395 0.000136769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222830 RMS 0.000354552 Leave Link 716 at Mon Jul 4 13:10:33 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015496747 RMS 0.001092968 Search for a local minimum. Step number 17 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10930D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00459 0.00463 0.00472 0.00478 Eigenvalues --- 0.00491 0.00491 0.00499 0.00505 0.00506 Eigenvalues --- 0.00512 0.00514 0.00768 0.01054 0.01182 Eigenvalues --- 0.01271 0.01276 0.01281 0.01305 0.01312 Eigenvalues --- 0.01338 0.01346 0.01366 0.01385 0.01386 Eigenvalues --- 0.01404 0.01454 0.01494 0.01498 0.01522 Eigenvalues --- 0.01574 0.01720 0.01759 0.01802 0.01830 Eigenvalues --- 0.01931 0.01945 0.01965 0.01971 0.02038 Eigenvalues --- 0.02039 0.02047 0.02048 0.02049 0.02051 Eigenvalues --- 0.02058 0.02058 0.02075 0.02082 0.02084 Eigenvalues --- 0.02148 0.02338 0.03933 0.06599 0.06910 Eigenvalues --- 0.06990 0.07004 0.07005 0.07014 0.07018 Eigenvalues --- 0.07022 0.07030 0.07030 0.07060 0.07063 Eigenvalues --- 0.07070 0.07074 0.07075 0.07082 0.07097 Eigenvalues --- 0.07099 0.07100 0.07111 0.07111 0.07120 Eigenvalues --- 0.07124 0.07148 0.09257 0.12925 0.14651 Eigenvalues --- 0.15400 0.15967 0.15983 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16024 0.16049 Eigenvalues --- 0.16125 0.16187 0.16758 0.18205 0.19119 Eigenvalues --- 0.19511 0.21438 0.22378 0.23137 0.23428 Eigenvalues --- 0.23440 0.23448 0.23466 0.23479 0.23482 Eigenvalues --- 0.23487 0.23689 0.23805 0.23895 0.23969 Eigenvalues --- 0.24279 0.24583 0.24799 0.24935 0.24978 Eigenvalues --- 0.24982 0.24986 0.24988 0.24992 0.24994 Eigenvalues --- 0.24994 0.24997 0.24997 0.24998 0.24999 Eigenvalues --- 0.25005 0.25220 0.26141 0.28168 0.28513 Eigenvalues --- 0.29616 0.29926 0.30062 0.30118 0.30159 Eigenvalues --- 0.30293 0.30309 0.30361 0.30391 0.30452 Eigenvalues --- 0.30502 0.31756 0.32250 0.32517 0.33211 Eigenvalues --- 0.33221 0.33234 0.33253 0.33303 0.33318 Eigenvalues --- 0.33350 0.33363 0.33368 0.33411 0.33420 Eigenvalues --- 0.33422 0.33426 0.33429 0.33447 0.33455 Eigenvalues --- 0.33460 0.33461 0.33464 0.33466 0.33474 Eigenvalues --- 0.33483 0.33499 0.33504 0.33521 0.33524 Eigenvalues --- 0.33584 0.33597 0.33609 0.33618 0.33752 Eigenvalues --- 0.33892 0.34072 0.34424 0.34463 0.34507 Eigenvalues --- 0.34533 0.34542 0.34554 0.34619 0.34733 Eigenvalues --- 0.35727 0.36239 0.39422 0.39481 0.39995 Eigenvalues --- 0.40101 0.40136 0.40239 0.40886 0.41956 Eigenvalues --- 0.42752 0.42773 0.43101 0.43584 0.43935 Eigenvalues --- 0.44192 0.44431 0.44738 0.44834 0.44953 Eigenvalues --- 0.45169 0.45225 0.45237 0.45406 0.45505 Eigenvalues --- 0.46476 0.72184 23.63857 RFO step: Lambda=-3.47395656D-04 EMin= 4.19308932D-03 Quartic linear search produced a step of -0.09882. Iteration 1 RMS(Cart)= 0.04418823 RMS(Int)= 0.00024691 Iteration 2 RMS(Cart)= 0.00052073 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000582 ITry= 1 IFail=0 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46531 -0.00027 0.00006 -0.00200 -0.00194 3.46337 R2 3.46393 -0.00008 0.00002 -0.00143 -0.00141 3.46252 R3 4.17106 -0.00126 0.00001 0.00559 0.00561 4.17666 R4 3.46535 -0.00024 0.00006 -0.00188 -0.00182 3.46354 R5 3.46399 -0.00001 0.00002 -0.00125 -0.00122 3.46276 R6 4.17178 -0.00121 0.00001 0.00568 0.00570 4.17747 R7 2.68248 0.00041 -0.00000 0.00057 0.00057 2.68304 R8 2.68559 0.00124 -0.00000 0.00288 0.00288 2.68847 R9 2.64533 0.00029 -0.00002 0.00091 0.00089 2.64622 R10 2.85725 0.00020 -0.00003 -0.00030 -0.00032 2.85692 R11 2.06033 0.00029 -0.00001 0.00144 0.00143 2.06176 R12 2.64036 0.00055 -0.00003 0.00224 0.00221 2.64257 R13 2.63917 0.00065 -0.00003 0.00248 0.00245 2.64162 R14 2.85434 0.00029 -0.00002 -0.00091 -0.00093 2.85341 R15 2.06036 0.00026 -0.00001 0.00136 0.00135 2.06171 R16 2.64391 0.00056 -0.00002 0.00178 0.00176 2.64567 R17 2.86053 0.00021 -0.00002 -0.00027 -0.00029 2.86024 R18 2.07313 0.00055 -0.00001 0.00176 0.00174 2.07487 R19 2.07417 0.00048 -0.00002 0.00192 0.00190 2.07606 R20 2.07198 0.00055 -0.00002 0.00184 0.00182 2.07380 R21 2.07881 0.00044 -0.00002 0.00168 0.00166 2.08047 R22 2.07370 0.00046 -0.00002 0.00168 0.00166 2.07535 R23 2.07234 0.00047 -0.00002 0.00165 0.00163 2.07397 R24 2.07488 0.00025 -0.00003 0.00125 0.00122 2.07610 R25 2.07099 0.00054 -0.00002 0.00191 0.00188 2.07287 R26 2.07557 0.00043 -0.00002 0.00159 0.00157 2.07714 R27 2.68131 0.00116 -0.00003 0.00338 0.00335 2.68466 R28 2.67942 0.00046 -0.00000 -0.00029 -0.00029 2.67913 R29 2.64328 0.00035 -0.00002 0.00101 0.00099 2.64427 R30 2.85632 0.00038 -0.00001 0.00040 0.00039 2.85672 R31 2.06108 0.00032 -0.00001 0.00154 0.00152 2.06261 R32 2.64110 0.00048 -0.00002 0.00214 0.00212 2.64322 R33 2.63658 0.00058 -0.00001 0.00163 0.00161 2.63819 R34 2.85338 0.00024 -0.00001 -0.00132 -0.00133 2.85205 R35 2.05872 0.00022 -0.00000 0.00124 0.00123 2.05995 R36 2.64085 0.00042 -0.00000 0.00094 0.00094 2.64179 R37 2.85418 -0.00011 0.00001 -0.00249 -0.00247 2.85170 R38 2.07342 0.00029 -0.00001 0.00139 0.00138 2.07480 R39 2.07110 0.00066 -0.00003 0.00226 0.00223 2.07333 R40 2.06802 0.00065 0.00001 0.00108 0.00109 2.06910 R41 2.07534 0.00047 -0.00002 0.00181 0.00179 2.07713 R42 2.07177 0.00044 -0.00002 0.00159 0.00157 2.07334 R43 2.07592 0.00079 -0.00001 0.00115 0.00113 2.07706 R44 2.06745 0.00064 -0.00001 0.00132 0.00131 2.06876 R45 2.07050 0.00049 -0.00002 0.00150 0.00148 2.07199 R46 2.07702 0.00042 -0.00002 0.00166 0.00163 2.07865 R47 2.68028 0.00046 -0.00000 0.00068 0.00068 2.68096 R48 2.68781 0.00123 -0.00000 0.00282 0.00282 2.69063 R49 2.64749 0.00029 -0.00002 0.00091 0.00089 2.64838 R50 2.85726 0.00019 -0.00003 -0.00033 -0.00036 2.85690 R51 2.06017 0.00028 -0.00001 0.00144 0.00143 2.06160 R52 2.63812 0.00057 -0.00003 0.00226 0.00223 2.64034 R53 2.64146 0.00062 -0.00003 0.00242 0.00239 2.64385 R54 2.85428 0.00030 -0.00002 -0.00089 -0.00090 2.85337 R55 2.06055 0.00026 -0.00001 0.00136 0.00134 2.06190 R56 2.64183 0.00056 -0.00002 0.00176 0.00174 2.64357 R57 2.86064 0.00020 -0.00002 -0.00027 -0.00030 2.86034 R58 2.07309 0.00055 -0.00002 0.00177 0.00176 2.07485 R59 2.07417 0.00048 -0.00002 0.00193 0.00190 2.07608 R60 2.07202 0.00055 -0.00002 0.00185 0.00183 2.07385 R61 2.07873 0.00045 -0.00002 0.00171 0.00169 2.08042 R62 2.07229 0.00047 -0.00002 0.00167 0.00165 2.07394 R63 2.07370 0.00046 -0.00002 0.00165 0.00163 2.07533 R64 2.07488 0.00024 -0.00003 0.00122 0.00120 2.07607 R65 2.07098 0.00054 -0.00002 0.00192 0.00189 2.07287 R66 2.07555 0.00043 -0.00002 0.00161 0.00159 2.07714 R67 2.68136 0.00123 -0.00003 0.00356 0.00353 2.68488 R68 2.67944 0.00052 -0.00000 -0.00020 -0.00020 2.67924 R69 2.64327 0.00035 -0.00002 0.00101 0.00099 2.64426 R70 2.85640 0.00038 -0.00001 0.00046 0.00045 2.85684 R71 2.06109 0.00032 -0.00001 0.00153 0.00151 2.06260 R72 2.64108 0.00047 -0.00002 0.00211 0.00209 2.64317 R73 2.63660 0.00056 -0.00001 0.00158 0.00157 2.63816 R74 2.85338 0.00024 -0.00001 -0.00133 -0.00133 2.85204 R75 2.05872 0.00022 -0.00000 0.00124 0.00124 2.05996 R76 2.64085 0.00042 0.00000 0.00093 0.00093 2.64178 R77 2.85427 -0.00009 0.00002 -0.00241 -0.00239 2.85188 R78 2.07339 0.00029 -0.00001 0.00138 0.00137 2.07476 R79 2.07110 0.00066 -0.00003 0.00227 0.00224 2.07335 R80 2.06800 0.00058 0.00001 0.00097 0.00097 2.06897 R81 2.07592 0.00079 -0.00001 0.00115 0.00113 2.07706 R82 2.07177 0.00043 -0.00002 0.00158 0.00157 2.07334 R83 2.07534 0.00047 -0.00002 0.00182 0.00180 2.07714 R84 2.06751 0.00071 -0.00001 0.00146 0.00146 2.06896 R85 2.07052 0.00049 -0.00002 0.00150 0.00149 2.07201 R86 2.07700 0.00041 -0.00003 0.00168 0.00165 2.07865 A1 1.89368 0.00310 -0.00013 0.00118 0.00104 1.89472 A2 2.03478 0.00310 -0.00026 0.00422 0.00396 2.03874 A3 2.23880 -0.00707 0.00005 -0.00079 -0.00075 2.23805 A4 1.89374 0.00306 -0.00015 0.00208 0.00191 1.89565 A5 2.03361 0.00318 -0.00025 0.00420 0.00394 2.03755 A6 2.23779 -0.00707 0.00006 -0.00081 -0.00078 2.23701 A7 2.16739 -0.00154 0.00003 -0.00792 -0.00790 2.15950 A8 2.03406 0.00154 0.00000 0.00644 0.00644 2.04050 A9 2.08135 -0.00000 -0.00004 0.00162 0.00159 2.08294 A10 2.07597 0.00035 0.00000 0.00055 0.00056 2.07653 A11 2.15853 -0.00067 0.00004 -0.00380 -0.00376 2.15477 A12 2.04843 0.00032 -0.00005 0.00322 0.00317 2.05160 A13 2.06659 0.00025 -0.00002 0.00042 0.00040 2.06699 A14 2.13998 -0.00052 0.00004 -0.00179 -0.00175 2.13823 A15 2.07650 0.00027 -0.00002 0.00137 0.00135 2.07785 A16 2.05303 0.00065 -0.00005 0.00176 0.00172 2.05475 A17 2.11267 -0.00029 0.00002 -0.00063 -0.00061 2.11206 A18 2.11737 -0.00036 0.00002 -0.00113 -0.00111 2.11627 A19 2.08080 0.00016 -0.00002 0.00050 0.00048 2.08128 A20 2.13347 -0.00033 0.00004 -0.00047 -0.00043 2.13305 A21 2.06890 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0.00126 -0.00331 D108 3.11223 -0.00013 -0.00023 -0.00018 -0.00041 3.11182 D109 3.11129 0.00003 0.00004 0.00447 0.00453 3.11582 D110 -0.01845 -0.00001 -0.00006 -0.00011 -0.00014 -0.01859 D111 -0.00344 0.00003 0.00007 -0.00092 -0.00085 -0.00429 D112 -3.13318 -0.00002 -0.00003 -0.00549 -0.00553 -3.13871 D113 3.13076 -0.00002 -0.00002 -0.00132 -0.00134 3.12941 D114 0.00493 0.00003 0.00001 -0.00063 -0.00062 0.00431 D115 0.01236 0.00008 0.00014 0.00017 0.00032 0.01268 D116 -3.11346 0.00012 0.00017 0.00086 0.00105 -3.11242 D117 -0.70387 0.00003 -0.00024 0.00543 0.00519 -0.69868 D118 1.37218 -0.00001 -0.00020 0.00348 0.00328 1.37546 D119 -2.81787 0.00006 -0.00020 0.00452 0.00432 -2.81355 D120 2.41330 -0.00006 -0.00041 0.00393 0.00351 2.41682 D121 -1.79383 -0.00009 -0.00038 0.00198 0.00160 -1.79223 D122 0.29930 -0.00002 -0.00038 0.00302 0.00264 0.30194 D123 0.00287 -0.00001 0.00002 -0.00048 -0.00046 0.00241 D124 -3.12289 -0.00000 0.00002 -0.00038 -0.00036 -3.12325 D125 -3.12288 0.00004 0.00005 0.00022 0.00028 -3.12260 D126 0.03455 0.00004 0.00005 0.00032 0.00037 0.03492 D127 3.13581 0.00001 -0.00000 0.00180 0.00180 3.13760 D128 -0.01135 -0.00000 -0.00001 0.00090 0.00089 -0.01045 D129 -0.02159 0.00001 0.00001 0.00169 0.00170 -0.01988 D130 3.11445 -0.00001 0.00000 0.00080 0.00080 3.11524 D131 1.70493 -0.00001 0.00006 -0.00330 -0.00324 1.70169 D132 -0.38349 -0.00001 0.00006 -0.00314 -0.00308 -0.38657 D133 -2.49711 0.00001 0.00006 -0.00345 -0.00339 -2.50050 D134 -1.42028 -0.00002 0.00006 -0.00322 -0.00316 -1.42344 D135 2.77448 -0.00002 0.00006 -0.00306 -0.00301 2.77148 D136 0.66086 0.00000 0.00006 -0.00337 -0.00332 0.65755 D137 0.01172 -0.00001 -0.00004 -0.00022 -0.00026 0.01146 D138 -3.14123 0.00004 0.00005 0.00419 0.00424 -3.13699 D139 -3.13540 -0.00003 -0.00005 -0.00111 -0.00115 -3.13655 D140 -0.00515 0.00002 0.00005 0.00330 0.00334 -0.00181 D141 1.19474 0.00007 0.00012 0.00644 0.00657 1.20131 D142 -2.98354 0.00005 0.00011 0.00618 0.00630 -2.97724 D143 -0.87755 -0.00001 0.00010 0.00588 0.00598 -0.87157 D144 -1.93513 0.00002 0.00003 0.00192 0.00194 -1.93318 D145 0.16978 0.00000 0.00002 0.00166 0.00167 0.17145 D146 2.27577 -0.00005 0.00001 0.00135 0.00136 2.27712 D147 3.07750 0.00161 0.00018 0.01744 0.01764 3.09514 D148 -0.05106 0.00114 -0.00003 0.01474 0.01472 -0.03634 D149 -0.00268 -0.00002 -0.00012 0.00498 0.00486 0.00218 D150 -3.13124 -0.00049 -0.00033 0.00229 0.00195 -3.12929 D151 -3.09284 -0.00155 -0.00013 -0.02009 -0.02020 -3.11304 D152 0.01845 -0.00097 -0.00009 -0.01487 -0.01495 0.00349 D153 -0.00956 -0.00000 0.00014 -0.00801 -0.00788 -0.01744 D154 3.10172 0.00058 0.00018 -0.00279 -0.00263 3.09910 D155 -3.14071 -0.00026 -0.00004 -0.00305 -0.00308 3.13939 D156 0.00798 0.00017 0.00006 -0.00152 -0.00145 0.00653 D157 -0.01146 0.00019 0.00016 -0.00044 -0.00028 -0.01174 D158 3.13723 0.00063 0.00026 0.00108 0.00135 3.13858 D159 1.36195 0.00039 -0.00036 0.02883 0.02847 1.39042 D160 -2.82225 0.00029 -0.00035 0.02573 0.02538 -2.79686 D161 -0.71592 0.00033 -0.00036 0.02872 0.02836 -0.68756 D162 -1.76671 -0.00008 -0.00057 0.02614 0.02557 -1.74115 D163 0.33228 -0.00017 -0.00056 0.02304 0.02248 0.35476 D164 2.43861 -0.00013 -0.00057 0.02603 0.02546 2.46407 D165 -0.00073 -0.00030 -0.00003 0.00105 0.00102 0.00029 D166 3.13385 -0.00056 -0.00019 0.00393 0.00374 3.13759 D167 -3.13517 0.00014 0.00008 0.00259 0.00267 -3.13250 D168 -0.00059 -0.00012 -0.00009 0.00547 0.00539 0.00480 D169 3.13560 -0.00018 -0.00008 0.00002 -0.00006 3.13554 D170 -0.01223 0.00028 0.00006 -0.00421 -0.00416 -0.01638 D171 0.00106 0.00008 0.00008 -0.00288 -0.00280 -0.00174 D172 3.13642 0.00055 0.00022 -0.00712 -0.00690 3.12952 D173 -1.18165 0.00005 0.00005 0.00169 0.00174 -1.17991 D174 3.00549 0.00015 0.00004 0.00078 0.00082 3.00632 D175 0.89808 0.00014 0.00004 0.00158 0.00162 0.89970 D176 1.95268 -0.00021 -0.00012 0.00469 0.00457 1.95725 D177 -0.14337 -0.00012 -0.00012 0.00378 0.00365 -0.13972 D178 -2.25079 -0.00013 -0.00013 0.00458 0.00445 -2.24634 D179 0.01740 -0.00014 -0.00011 0.00774 0.00763 0.02503 D180 -3.09501 -0.00068 -0.00015 0.00283 0.00267 -3.09234 D181 -3.13039 0.00032 0.00002 0.00353 0.00356 -3.12683 D182 0.04039 -0.00022 -0.00002 -0.00137 -0.00140 0.03899 D183 0.96844 -0.00020 -0.00064 0.01467 0.01404 0.98249 D184 3.07075 -0.00022 -0.00062 0.01808 0.01746 3.08820 D185 -1.10498 -0.00013 -0.00066 0.01995 0.01930 -1.08568 D186 -2.20327 0.00037 -0.00060 0.01982 0.01923 -2.18404 D187 -0.10096 0.00036 -0.00058 0.02323 0.02264 -0.07832 D188 2.00650 0.00045 -0.00062 0.02510 0.02448 2.03098 Item Value Threshold Converged? Maximum Force 0.015497 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.169189 0.001800 NO RMS Displacement 0.044223 0.001200 NO Predicted change in Energy=-1.800452D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 13:10:35 2016, MaxMem= 2147483648 cpu: 15.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.82D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.666471 -0.903292 -0.509092 2 15 0 -1.668536 -0.901700 0.507597 3 6 0 3.361701 -1.520902 -0.187101 4 6 0 3.713298 -2.306730 0.941925 5 6 0 5.046472 -2.703401 1.103762 6 1 0 5.309062 -3.296627 1.980970 7 6 0 6.050724 -2.351611 0.196452 8 6 0 5.687875 -1.570996 -0.904937 9 1 0 6.452426 -1.278879 -1.626346 10 6 0 4.369282 -1.153464 -1.121862 11 6 0 2.726570 -2.718665 2.010698 12 1 0 2.035421 -1.902148 2.257999 13 6 0 7.473500 -2.818220 0.391302 14 1 0 7.608341 -3.839980 0.004149 15 6 0 4.079864 -0.315549 -2.348660 16 1 0 3.825061 0.719264 -2.081801 17 6 0 1.693353 0.928067 -0.457352 18 6 0 2.467549 1.662066 0.480804 19 6 0 2.467052 3.059396 0.406807 20 1 0 3.062532 3.616452 1.132361 21 6 0 1.726754 3.760045 -0.551059 22 6 0 0.966629 3.018898 -1.457662 23 1 0 0.376317 3.541393 -2.210526 24 6 0 0.945112 1.621178 -1.442085 25 6 0 3.308369 1.012837 1.556346 26 1 0 4.263787 0.650870 1.154323 27 6 0 1.747983 5.268495 -0.595074 28 1 0 2.778539 5.650484 -0.609823 29 6 0 0.147366 0.896161 -2.498118 30 1 0 -0.571787 0.205278 -2.046504 31 6 0 -3.364321 -1.517745 0.185035 32 6 0 -3.716413 -2.302949 -0.942884 33 6 0 -5.050686 -2.700619 -1.103089 34 1 0 -5.314383 -3.294466 -1.979437 35 6 0 -6.053553 -2.349464 -0.195816 36 6 0 -5.689780 -1.568018 0.906181 37 1 0 -6.453249 -1.275808 1.628847 38 6 0 -4.372070 -1.150572 1.121461 39 6 0 -2.732179 -2.714771 -2.013983 40 1 0 -2.037550 -1.900414 -2.258592 41 6 0 -7.477882 -2.813740 -0.384631 42 1 0 -7.683575 -3.707531 0.224330 43 6 0 -4.080574 -0.312487 2.347719 44 1 0 -3.822646 0.721316 2.080009 45 6 0 -1.692019 0.929845 0.456229 46 6 0 -2.465934 1.666479 -0.480273 47 6 0 -2.462317 3.063717 -0.404742 48 1 0 -3.057606 3.622826 -1.128870 49 6 0 -1.719567 3.761829 0.553037 50 6 0 -0.959894 3.018204 1.457963 51 1 0 -0.367627 3.538726 2.210663 52 6 0 -0.941031 1.620467 1.440707 53 6 0 -3.310386 1.020863 -1.555238 54 1 0 -4.266020 0.660860 -1.152023 55 6 0 -1.737882 5.270263 0.598711 56 1 0 -1.247915 5.698780 -0.286951 57 6 0 -0.143410 0.892796 2.495140 58 1 0 0.575596 0.202316 2.042415 59 14 0 -0.002196 -2.261509 -0.003370 60 1 0 -1.215704 5.646040 1.487468 61 1 0 -2.767700 5.654156 0.615769 62 1 0 -4.953113 -0.289235 3.012073 63 1 0 -3.223355 -0.715467 2.905364 64 1 0 -7.675012 -3.074277 -1.432355 65 1 0 -8.192832 -2.039008 -0.076859 66 1 0 -2.113295 -3.562692 -1.690003 67 1 0 -3.263299 -3.013986 -2.926534 68 1 0 -0.402022 1.608145 -3.125375 69 1 0 0.807028 0.292357 -3.138599 70 1 0 1.228136 5.646172 -1.484395 71 1 0 1.257172 5.697025 0.290112 72 1 0 3.523429 1.734003 2.354737 73 1 0 2.806973 0.144363 1.995900 74 1 0 0.406202 1.603302 3.123897 75 1 0 -0.803350 0.288074 3.134465 76 1 0 -3.525087 1.743874 -2.352066 77 1 0 -2.812315 0.151804 -1.997239 78 1 0 2.103994 -3.562288 1.682624 79 1 0 3.255621 -3.023973 2.922397 80 1 0 4.952251 -0.295397 -3.013313 81 1 0 3.221282 -0.716545 -2.905638 82 1 0 7.743264 -2.835684 1.455742 83 1 0 8.181390 -2.167689 -0.138037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246897 0.0641530 0.0496162 Leave Link 202 at Mon Jul 4 13:10:35 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5237.9983244588 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1966410959 Hartrees. Nuclear repulsion after empirical dispersion term = 5237.8016833628 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 13:10:35 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.18D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.28D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0914832917 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1078 1087 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 13:18:22 2016, MaxMem= 2147483648 cpu: 3723.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 13:18:23 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000246 -0.000763 0.000307 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58292875646 Leave Link 401 at Mon Jul 4 13:18:37 2016, MaxMem= 2147483648 cpu: 113.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92715305338 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92715305338 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-03 BMatP= 3.25D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 GapD= 0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.74D-05 MaxDP=5.39D-03 OVMax= 9.89D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.74D-05 CP: 9.99D-01 E= -2369.93217719355 Delta-E= -0.005024140170 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93217719355 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 3.25D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.541D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.540D-02 0.995D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.21D-03 DE=-5.02D-03 OVMax= 3.23D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.25D-05 CP: 9.99D-01 9.87D-01 E= -2369.93208894655 Delta-E= 0.000088247001 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93217719355 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 2.22D-05 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.136D-02 0.692D+00 0.309D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: -0.440D-03 0.749D+00 0.252D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=6.71D-04 DE= 8.82D-05 OVMax= 2.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.93190716299 Delta-E= 0.000181783567 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93190716299 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=6.71D-04 DE= 1.82D-04 OVMax= 2.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.82D-05 CP: 1.00D+00 E= -2369.93189848967 Delta-E= 0.000008673312 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93190716299 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.18D-05 IDIUse=3 WtCom= 4.48D-01 WtEn= 5.52D-01 Coeff-Com: 0.587D+00 0.413D+00 Coeff-En: 0.632D+00 0.368D+00 Coeff: 0.612D+00 0.388D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=6.78D-04 DE= 8.67D-06 OVMax= 2.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-06 CP: 1.00D+00 1.00D+00 E= -2369.93191194872 Delta-E= -0.000013459045 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93191194872 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 1.18D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.162D+00 0.361D+00 0.477D+00 Coeff-En: 0.000D+00 0.355D+00 0.645D+00 Coeff: 0.162D+00 0.361D+00 0.478D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.16D-04 DE=-1.35D-05 OVMax= 9.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.02D+00 6.33D-01 E= -2369.93192089805 Delta-E= -0.000008949327 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93192089805 IErMin= 4 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-02 0.181D+00 0.338D+00 0.474D+00 Coeff: 0.758D-02 0.181D+00 0.338D+00 0.474D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.22D-04 DE=-8.95D-06 OVMax= 3.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.03D+00 6.59D-01 6.13D-01 E= -2369.93192216448 Delta-E= -0.000001266436 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93192216448 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-02 0.958D-01 0.193D+00 0.320D+00 0.398D+00 Coeff: -0.694D-02 0.958D-01 0.193D+00 0.320D+00 0.398D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=4.23D-05 DE=-1.27D-06 OVMax= 1.48D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.03D+00 6.67D-01 6.08D-01 6.11D-01 E= -2369.93192229826 Delta-E= -0.000000133773 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93192229826 IErMin= 6 ErrMin= 3.68D-06 ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.498D-01 0.103D+00 0.177D+00 0.274D+00 0.401D+00 Coeff: -0.522D-02 0.498D-01 0.103D+00 0.177D+00 0.274D+00 0.401D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.79D-05 DE=-1.34D-07 OVMax= 5.63D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.90D-08 CP: 1.00D+00 1.03D+00 6.65D-01 6.12D-01 6.76D-01 CP: 7.00D-01 E= -2369.93192231009 Delta-E= -0.000000011832 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93192231009 IErMin= 7 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.245D-01 0.517D-01 0.904D-01 0.154D+00 0.305D+00 Coeff-Com: 0.378D+00 Coeff: -0.291D-02 0.245D-01 0.517D-01 0.904D-01 0.154D+00 0.305D+00 Coeff: 0.378D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.58D-08 MaxDP=8.07D-06 DE=-1.18D-08 OVMax= 2.95D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.03D+00 6.66D-01 6.15D-01 6.63D-01 CP: 7.50D-01 5.83D-01 E= -2369.93192231230 Delta-E= -0.000000002215 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93192231230 IErMin= 8 ErrMin= 6.07D-07 ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.941D-02 0.202D-01 0.361D-01 0.672D-01 0.164D+00 Coeff-Com: 0.308D+00 0.396D+00 Coeff: -0.123D-02 0.941D-02 0.202D-01 0.361D-01 0.672D-01 0.164D+00 Coeff: 0.308D+00 0.396D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=3.29D-06 DE=-2.21D-09 OVMax= 1.24D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.03D+00 6.67D-01 6.14D-01 6.64D-01 CP: 7.48D-01 6.90D-01 5.52D-01 E= -2369.93192231276 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93192231276 IErMin= 9 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.154D-02 0.343D-02 0.660D-02 0.152D-01 0.527D-01 Coeff-Com: 0.143D+00 0.295D+00 0.483D+00 Coeff: -0.254D-03 0.154D-02 0.343D-02 0.660D-02 0.152D-01 0.527D-01 Coeff: 0.143D+00 0.295D+00 0.483D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=9.11D-07 DE=-4.55D-10 OVMax= 3.27D-06 SCF Done: E(RB97D) = -2369.93192231 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0032 KE= 2.362470056046D+03 PE=-1.603513985833D+04 EE= 6.064936196606D+03 Leave Link 502 at Mon Jul 4 13:22:28 2016, MaxMem= 2147483648 cpu: 1823.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 13:22:29 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 13:22:29 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 13:23:07 2016, MaxMem= 2147483648 cpu: 295.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.23132391D-03 8.59870415D-01 8.12790689D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000241949 0.000485433 0.000389025 2 15 -0.000238587 0.000339717 -0.000432745 3 6 0.000432584 0.000004819 0.000634875 4 6 -0.000588013 0.000161645 0.000339693 5 6 -0.000235826 -0.000278314 -0.000306878 6 1 -0.000024524 0.000150115 0.000176617 7 6 0.001364575 0.000448573 0.000133357 8 6 -0.000343700 0.000019612 -0.000046910 9 1 0.000123411 -0.000113196 -0.000186662 10 6 -0.000092859 -0.000869529 -0.000480965 11 6 0.000335948 -0.000391689 -0.000506762 12 1 -0.000208827 -0.000157787 -0.000075067 13 6 -0.000707486 -0.000318676 -0.000094408 14 1 0.000096411 0.000065152 0.000034899 15 6 0.000406887 0.000490473 0.000231863 16 1 0.000177333 -0.000055066 -0.000260408 17 6 -0.000758736 -0.000817940 -0.000218285 18 6 0.000736753 0.000162618 0.000455176 19 6 -0.000164301 0.000485892 -0.000195585 20 1 0.000087486 -0.000020652 0.000222800 21 6 0.000024898 -0.001402922 0.000349388 22 6 -0.000208104 0.000448142 0.000534319 23 1 -0.000075610 -0.000147562 -0.000237150 24 6 0.000177786 0.000915620 -0.000641819 25 6 0.000061686 -0.000481089 -0.000488363 26 1 -0.000069271 0.000013154 0.000186404 27 6 -0.000037410 0.000732293 -0.000554403 28 1 -0.000002156 -0.000127706 0.000156324 29 6 0.000415537 -0.000056084 0.000704793 30 1 0.000832469 0.000013670 -0.000089351 31 6 -0.000442160 -0.000107947 -0.000557681 32 6 0.000624668 0.000029290 -0.000341290 33 6 0.000177399 -0.000202687 0.000384092 34 1 0.000027228 0.000082854 -0.000219715 35 6 -0.001318403 0.000470804 -0.000322539 36 6 0.000375956 0.000014466 0.000069353 37 1 -0.000122591 -0.000045471 0.000209699 38 6 0.000032130 -0.000630251 0.000736896 39 6 -0.000371014 -0.000175278 0.000610092 40 1 0.000212086 -0.000103847 0.000105947 41 6 0.000724003 -0.000276903 0.000094311 42 1 -0.000122127 0.000033510 0.000018768 43 6 -0.000364099 0.000418086 -0.000394083 44 1 -0.000177455 0.000037847 0.000261233 45 6 0.000746624 -0.000757646 0.000503365 46 6 -0.000745203 0.000019351 -0.000543514 47 6 0.000192502 0.000519021 0.000022776 48 1 -0.000092864 -0.000087207 -0.000198854 49 6 -0.000118403 -0.001426291 0.000112609 50 6 0.000212566 0.000247501 -0.000637742 51 1 0.000070614 -0.000071643 0.000276505 52 6 -0.000108313 0.001053826 0.000284255 53 6 -0.000140609 -0.000327292 0.000592770 54 1 0.000085027 -0.000076434 -0.000195214 55 6 0.000084006 0.000868961 0.000286243 56 1 -0.000244287 -0.000032402 0.000226672 57 6 -0.000397767 -0.000268090 -0.000672276 58 1 -0.000733523 0.000141629 0.000083335 59 14 0.000011053 0.000141208 -0.000056110 60 1 -0.000016396 -0.000019119 0.000083213 61 1 -0.000009020 -0.000169255 -0.000106451 62 1 -0.000049018 -0.000030464 0.000112072 63 1 -0.000002088 -0.000064764 0.000176693 64 1 -0.000025514 0.000062097 -0.000044597 65 1 -0.000086586 0.000013848 0.000054407 66 1 0.000177981 0.000061076 0.000004832 67 1 0.000122407 -0.000000038 -0.000080569 68 1 -0.000047130 0.000093754 -0.000080826 69 1 -0.000013103 0.000131072 -0.000125841 70 1 0.000011998 -0.000045491 -0.000075536 71 1 0.000241855 -0.000120953 -0.000202706 72 1 0.000095139 0.000059960 0.000079363 73 1 0.000294708 0.000280219 -0.000150613 74 1 0.000041528 0.000111994 0.000062754 75 1 0.000029792 0.000167463 0.000069756 76 1 -0.000086759 0.000027253 -0.000098023 77 1 -0.000353047 0.000254106 0.000063702 78 1 -0.000189961 0.000061512 -0.000033743 79 1 -0.000122761 0.000030989 0.000071803 80 1 0.000044491 -0.000063887 -0.000092734 81 1 -0.000003597 -0.000112238 -0.000145779 82 1 0.000050116 0.000076932 0.000048656 83 1 0.000057620 0.000006251 -0.000063508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426291 RMS 0.000363341 Leave Link 716 at Mon Jul 4 13:23:07 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011682474 RMS 0.000835049 Search for a local minimum. Step number 18 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83505D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 18 17 DE= 9.97D-06 DEPred=-1.80D-04 R=-5.54D-02 Trust test=-5.54D-02 RLast= 1.48D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51467. Iteration 1 RMS(Cart)= 0.02271601 RMS(Int)= 0.00006567 Iteration 2 RMS(Cart)= 0.00014008 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000147 ITry= 1 IFail=0 DXMaxC= 8.69D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46337 -0.00013 0.00100 0.00000 0.00100 3.46437 R2 3.46252 0.00021 0.00073 0.00000 0.00073 3.46325 R3 4.17666 -0.00201 -0.00289 0.00000 -0.00289 4.17378 R4 3.46354 -0.00017 0.00094 0.00000 0.00094 3.46447 R5 3.46276 0.00008 0.00063 0.00000 0.00063 3.46339 R6 4.17747 -0.00202 -0.00293 0.00000 -0.00293 4.17454 R7 2.68304 0.00080 -0.00029 0.00000 -0.00029 2.68275 R8 2.68847 -0.00109 -0.00148 0.00000 -0.00148 2.68699 R9 2.64622 -0.00009 -0.00046 0.00000 -0.00046 2.64576 R10 2.85692 0.00038 0.00017 0.00000 0.00017 2.85709 R11 2.06176 -0.00022 -0.00074 0.00000 -0.00074 2.06103 R12 2.64257 -0.00045 -0.00114 0.00000 -0.00114 2.64144 R13 2.64162 -0.00048 -0.00126 0.00000 -0.00126 2.64036 R14 2.85341 0.00054 0.00048 0.00000 0.00048 2.85389 R15 2.06171 -0.00024 -0.00070 0.00000 -0.00070 2.06101 R16 2.64567 -0.00026 -0.00090 0.00000 -0.00090 2.64476 R17 2.86024 0.00009 0.00015 0.00000 0.00015 2.86039 R18 2.07487 -0.00022 -0.00090 0.00000 -0.00090 2.07397 R19 2.07606 -0.00016 -0.00098 0.00000 -0.00098 2.07509 R20 2.07380 -0.00002 -0.00094 0.00000 -0.00094 2.07286 R21 2.08047 -0.00005 -0.00085 0.00000 -0.00085 2.07962 R22 2.07535 -0.00007 -0.00085 0.00000 -0.00085 2.07450 R23 2.07397 -0.00005 -0.00084 0.00000 -0.00084 2.07313 R24 2.07610 0.00010 -0.00063 0.00000 -0.00063 2.07547 R25 2.07287 -0.00010 -0.00097 0.00000 -0.00097 2.07190 R26 2.07714 -0.00006 -0.00081 0.00000 -0.00081 2.07633 R27 2.68466 -0.00039 -0.00172 0.00000 -0.00172 2.68293 R28 2.67913 0.00156 0.00015 0.00000 0.00015 2.67928 R29 2.64427 -0.00036 -0.00051 0.00000 -0.00051 2.64376 R30 2.85672 0.00011 -0.00020 0.00000 -0.00020 2.85651 R31 2.06261 -0.00022 -0.00078 0.00000 -0.00078 2.06182 R32 2.64322 -0.00082 -0.00109 0.00000 -0.00109 2.64213 R33 2.63819 -0.00026 -0.00083 0.00000 -0.00083 2.63736 R34 2.85205 0.00053 0.00068 0.00000 0.00068 2.85274 R35 2.05995 -0.00027 -0.00063 0.00000 -0.00063 2.05932 R36 2.64179 0.00015 -0.00048 0.00000 -0.00048 2.64130 R37 2.85170 0.00082 0.00127 0.00000 0.00127 2.85298 R38 2.07480 0.00013 -0.00071 0.00000 -0.00071 2.07409 R39 2.07333 -0.00005 -0.00115 0.00000 -0.00115 2.07218 R40 2.06910 -0.00007 -0.00056 0.00000 -0.00056 2.06854 R41 2.07713 -0.00006 -0.00092 0.00000 -0.00092 2.07621 R42 2.07334 -0.00007 -0.00081 0.00000 -0.00081 2.07253 R43 2.07706 0.00026 -0.00058 0.00000 -0.00058 2.07647 R44 2.06876 0.00057 -0.00067 0.00000 -0.00067 2.06809 R45 2.07199 0.00001 -0.00076 0.00000 -0.00076 2.07122 R46 2.07865 -0.00013 -0.00084 0.00000 -0.00084 2.07782 R47 2.68096 0.00074 -0.00035 0.00000 -0.00035 2.68061 R48 2.69063 -0.00107 -0.00145 0.00000 -0.00145 2.68918 R49 2.64838 -0.00011 -0.00046 0.00000 -0.00046 2.64792 R50 2.85690 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0.00166 0.00000 0.00166 3.14095 D72 0.00676 0.00025 0.00058 0.00000 0.00058 0.00734 D73 -0.01127 0.00019 -0.00018 0.00000 -0.00018 -0.01144 D74 3.13940 0.00049 -0.00126 0.00000 -0.00126 3.13813 D75 1.39078 0.00005 -0.01501 0.00000 -0.01501 1.37577 D76 -2.79624 0.00010 -0.01351 0.00000 -0.01351 -2.80975 D77 -0.68695 -0.00013 -0.01502 0.00000 -0.01503 -0.70198 D78 -1.74139 -0.00021 -0.01309 0.00000 -0.01309 -1.75449 D79 0.35477 -0.00016 -0.01159 0.00000 -0.01159 0.34317 D80 2.46405 -0.00039 -0.01311 0.00000 -0.01311 2.45094 D81 0.00011 -0.00016 -0.00046 0.00000 -0.00045 -0.00035 D82 3.13735 -0.00041 -0.00179 0.00000 -0.00179 3.13555 D83 -3.13233 0.00015 -0.00155 0.00000 -0.00155 -3.13388 D84 0.00490 -0.00011 -0.00289 0.00000 -0.00289 0.00202 D85 3.13565 -0.00023 0.00001 0.00000 0.00001 3.13565 D86 -0.01654 0.00018 0.00227 0.00000 0.00227 -0.01426 D87 -0.00157 0.00003 0.00135 0.00000 0.00135 -0.00022 D88 3.12943 0.00044 0.00362 0.00000 0.00362 3.13305 D89 0.89902 0.00019 -0.00077 0.00000 -0.00077 0.89824 D90 3.00564 0.00018 -0.00036 0.00000 -0.00037 3.00528 D91 -1.18062 0.00012 -0.00084 0.00000 -0.00084 -1.18146 D92 -2.24709 -0.00008 -0.00216 0.00000 -0.00216 -2.24925 D93 -0.14046 -0.00008 -0.00175 0.00000 -0.00175 -0.14221 D94 1.95647 -0.00014 -0.00223 0.00000 -0.00223 1.95424 D95 0.02544 -0.00031 -0.00415 0.00000 -0.00415 0.02128 D96 -3.09230 -0.00056 -0.00158 0.00000 -0.00158 -3.09387 D97 -3.12668 0.00010 -0.00190 0.00000 -0.00190 -3.12858 D98 0.03878 -0.00015 0.00067 0.00000 0.00067 0.03945 D99 0.98017 0.00030 -0.00646 0.00000 -0.00646 0.97372 D100 3.08568 0.00001 -0.00818 0.00000 -0.00818 3.07750 D101 -1.08787 -0.00012 -0.00925 0.00000 -0.00925 -1.09712 D102 -2.18598 0.00053 -0.00915 0.00000 -0.00915 -2.19513 D103 -0.08047 0.00025 -0.01087 0.00000 -0.01087 -0.09134 D104 2.02917 0.00012 -0.01194 0.00000 -0.01194 2.01722 D105 -3.12187 0.00008 0.00245 0.00000 0.00244 -3.11943 D106 -0.00673 0.00006 0.00331 0.00000 0.00330 -0.00343 D107 -0.00331 -0.00009 -0.00065 0.00000 -0.00065 -0.00396 D108 3.11182 -0.00011 0.00021 0.00000 0.00021 3.11203 D109 3.11582 -0.00006 -0.00233 0.00000 -0.00234 3.11348 D110 -0.01859 0.00010 0.00007 0.00000 0.00007 -0.01852 D111 -0.00429 0.00005 0.00044 0.00000 0.00044 -0.00385 D112 -3.13871 0.00020 0.00285 0.00000 0.00285 -3.13586 D113 3.12941 0.00004 0.00069 0.00000 0.00069 3.13011 D114 0.00431 0.00007 0.00032 0.00000 0.00032 0.00463 D115 0.01268 0.00003 -0.00017 0.00000 -0.00017 0.01251 D116 -3.11242 0.00006 -0.00054 0.00000 -0.00054 -3.11296 D117 -0.69868 -0.00011 -0.00267 0.00000 -0.00267 -0.70135 D118 1.37546 0.00007 -0.00169 0.00000 -0.00169 1.37377 D119 -2.81355 -0.00004 -0.00222 0.00000 -0.00222 -2.81578 D120 2.41682 -0.00012 -0.00181 0.00000 -0.00181 2.41501 D121 -1.79223 0.00006 -0.00082 0.00000 -0.00082 -1.79305 D122 0.30194 -0.00005 -0.00136 0.00000 -0.00136 0.30059 D123 0.00241 0.00000 0.00023 0.00000 0.00023 0.00265 D124 -3.12325 -0.00001 0.00019 0.00000 0.00019 -3.12306 D125 -3.12260 0.00003 -0.00014 0.00000 -0.00014 -3.12275 D126 0.03492 0.00002 -0.00019 0.00000 -0.00019 0.03473 D127 3.13760 -0.00006 -0.00092 0.00000 -0.00092 3.13668 D128 -0.01045 -0.00005 -0.00046 0.00000 -0.00046 -0.01091 D129 -0.01988 -0.00005 -0.00088 0.00000 -0.00088 -0.02076 D130 3.11524 -0.00004 -0.00041 0.00000 -0.00041 3.11483 D131 1.70169 -0.00002 0.00167 0.00000 0.00167 1.70336 D132 -0.38657 -0.00002 0.00159 0.00000 0.00159 -0.38499 D133 -2.50050 0.00002 0.00174 0.00000 0.00174 -2.49876 D134 -1.42344 -0.00003 0.00163 0.00000 0.00163 -1.42182 D135 2.77148 -0.00003 0.00155 0.00000 0.00155 2.77302 D136 0.65755 0.00001 0.00171 0.00000 0.00171 0.65925 D137 0.01146 0.00002 0.00013 0.00000 0.00013 0.01159 D138 -3.13699 -0.00014 -0.00218 0.00000 -0.00218 -3.13917 D139 -3.13655 0.00004 0.00059 0.00000 0.00059 -3.13596 D140 -0.00181 -0.00012 -0.00172 0.00000 -0.00172 -0.00353 D141 1.20131 -0.00021 -0.00338 0.00000 -0.00338 1.19793 D142 -2.97724 -0.00011 -0.00324 0.00000 -0.00324 -2.98048 D143 -0.87157 -0.00005 -0.00308 0.00000 -0.00308 -0.87465 D144 -1.93318 -0.00006 -0.00100 0.00000 -0.00100 -1.93418 D145 0.17145 0.00005 -0.00086 0.00000 -0.00086 0.17059 D146 2.27712 0.00011 -0.00070 0.00000 -0.00070 2.27643 D147 3.09514 0.00039 -0.00908 0.00000 -0.00908 3.08605 D148 -0.03634 0.00009 -0.00758 0.00000 -0.00758 -0.04392 D149 0.00218 -0.00035 -0.00250 0.00000 -0.00250 -0.00032 D150 -3.12929 -0.00065 -0.00100 0.00000 -0.00100 -3.13029 D151 -3.11304 -0.00020 0.01040 0.00000 0.01039 -3.10265 D152 0.00349 0.00002 0.00770 0.00000 0.00769 0.01119 D153 -0.01744 0.00037 0.00405 0.00000 0.00405 -0.01338 D154 3.09910 0.00058 0.00135 0.00000 0.00136 3.10045 D155 3.13939 -0.00006 0.00159 0.00000 0.00158 3.14098 D156 0.00653 0.00026 0.00075 0.00000 0.00075 0.00727 D157 -0.01174 0.00021 0.00015 0.00000 0.00015 -0.01159 D158 3.13858 0.00053 -0.00069 0.00000 -0.00069 3.13789 D159 1.39042 0.00005 -0.01465 0.00000 -0.01465 1.37576 D160 -2.79686 0.00012 -0.01306 0.00000 -0.01306 -2.80993 D161 -0.68756 -0.00010 -0.01460 0.00000 -0.01460 -0.70215 D162 -1.74115 -0.00025 -0.01316 0.00000 -0.01316 -1.75430 D163 0.35476 -0.00017 -0.01157 0.00000 -0.01157 0.34319 D164 2.46407 -0.00040 -0.01310 0.00000 -0.01310 2.45096 D165 0.00029 -0.00017 -0.00053 0.00000 -0.00053 -0.00024 D166 3.13759 -0.00043 -0.00192 0.00000 -0.00192 3.13566 D167 -3.13250 0.00016 -0.00137 0.00000 -0.00137 -3.13388 D168 0.00480 -0.00010 -0.00277 0.00000 -0.00277 0.00202 D169 3.13554 -0.00022 0.00003 0.00000 0.00003 3.13557 D170 -0.01638 0.00018 0.00214 0.00000 0.00214 -0.01424 D171 -0.00174 0.00004 0.00144 0.00000 0.00144 -0.00030 D172 3.12952 0.00044 0.00355 0.00000 0.00355 3.13307 D173 -1.17991 0.00012 -0.00090 0.00000 -0.00090 -1.18080 D174 3.00632 0.00018 -0.00042 0.00000 -0.00043 3.00589 D175 0.89970 0.00019 -0.00083 0.00000 -0.00083 0.89886 D176 1.95725 -0.00014 -0.00235 0.00000 -0.00235 1.95489 D177 -0.13972 -0.00008 -0.00188 0.00000 -0.00188 -0.14160 D178 -2.24634 -0.00008 -0.00229 0.00000 -0.00229 -2.24863 D179 0.02503 -0.00029 -0.00393 0.00000 -0.00393 0.02110 D180 -3.09234 -0.00053 -0.00138 0.00000 -0.00138 -3.09371 D181 -3.12683 0.00011 -0.00183 0.00000 -0.00183 -3.12866 D182 0.03899 -0.00013 0.00072 0.00000 0.00072 0.03971 D183 0.98249 0.00028 -0.00723 0.00000 -0.00723 0.97526 D184 3.08820 -0.00001 -0.00899 0.00000 -0.00899 3.07922 D185 -1.08568 -0.00012 -0.00993 0.00000 -0.00993 -1.09561 D186 -2.18404 0.00050 -0.00990 0.00000 -0.00990 -2.19394 D187 -0.07832 0.00021 -0.01165 0.00000 -0.01165 -0.08997 D188 2.03098 0.00011 -0.01260 0.00000 -0.01260 2.01838 Item Value Threshold Converged? Maximum Force 0.011682 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.086895 0.001800 NO RMS Displacement 0.022739 0.001200 NO Predicted change in Energy=-8.430895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 13:23:09 2016, MaxMem= 2147483648 cpu: 16.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.46D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.664034 -0.903921 -0.507306 2 15 0 -1.665761 -0.902833 0.509786 3 6 0 3.359479 -1.523285 -0.186814 4 6 0 3.715035 -2.316815 0.935370 5 6 0 5.049886 -2.708680 1.092949 6 1 0 5.315398 -3.308237 1.964472 7 6 0 6.052367 -2.345197 0.189222 8 6 0 5.685476 -1.557005 -0.904559 9 1 0 6.448326 -1.254665 -1.622993 10 6 0 4.365335 -1.143926 -1.117468 11 6 0 2.732514 -2.744239 2.002058 12 1 0 2.038274 -1.934316 2.260045 13 6 0 7.477412 -2.807356 0.380012 14 1 0 7.616068 -3.825452 -0.014102 15 6 0 4.071195 -0.294067 -2.334991 16 1 0 3.809686 0.735647 -2.056512 17 6 0 1.692208 0.927581 -0.448262 18 6 0 2.464670 1.654879 0.495146 19 6 0 2.475932 3.051932 0.421895 20 1 0 3.071493 3.603655 1.150828 21 6 0 1.748357 3.759218 -0.539990 22 6 0 0.989309 3.024439 -1.451985 23 1 0 0.408571 3.551891 -2.208344 24 6 0 0.954429 1.627244 -1.436366 25 6 0 3.293513 0.996468 1.574246 26 1 0 4.242068 0.614517 1.175502 27 6 0 1.780991 5.267920 -0.580672 28 1 0 2.813893 5.642344 -0.585858 29 6 0 0.155874 0.911555 -2.499092 30 1 0 -0.567419 0.220692 -2.054982 31 6 0 -3.360901 -1.521413 0.185871 32 6 0 -3.714377 -2.315126 -0.935407 33 6 0 -5.049861 -2.708582 -1.093795 34 1 0 -5.314445 -3.309499 -1.964555 35 6 0 -6.052897 -2.345590 -0.192319 36 6 0 -5.687618 -1.555618 0.902249 37 1 0 -6.450983 -1.253041 1.620191 38 6 0 -4.368956 -1.141934 1.115871 39 6 0 -2.731923 -2.742720 -2.002089 40 1 0 -2.034179 -1.934702 -2.256512 41 6 0 -7.478945 -2.806146 -0.379235 42 1 0 -7.689375 -3.692010 0.238792 43 6 0 -4.075520 -0.290971 2.332863 44 1 0 -3.811044 0.737709 2.053403 45 6 0 -1.691701 0.928722 0.448956 46 6 0 -2.462663 1.656664 -0.495290 47 6 0 -2.472219 3.053747 -0.422463 48 1 0 -3.066609 3.605989 -1.151958 49 6 0 -1.744523 3.760471 0.539716 50 6 0 -0.986957 3.025109 1.452471 51 1 0 -0.406097 3.552147 2.209026 52 6 0 -0.953650 1.627871 1.437271 53 6 0 -3.291934 0.999336 -1.574794 54 1 0 -4.241310 0.618927 -1.176577 55 6 0 -1.775514 5.269218 0.579861 56 1 0 -1.279692 5.697636 -0.302199 57 6 0 -0.156784 0.911601 2.500973 58 1 0 0.567124 0.220538 2.058013 59 14 0 -0.001298 -2.263010 0.000396 60 1 0 -1.265626 5.652521 1.472007 61 1 0 -2.808015 5.644759 0.584822 62 1 0 -4.948972 -0.254817 2.994584 63 1 0 -3.222132 -0.691998 2.896904 64 1 0 -7.674741 -3.077096 -1.424094 65 1 0 -8.191004 -2.025411 -0.081689 66 1 0 -2.116940 -3.589511 -1.669595 67 1 0 -3.264984 -3.049417 -2.910414 68 1 0 -0.389708 1.630401 -3.121118 69 1 0 0.814108 0.311224 -3.143531 70 1 0 1.271432 5.651431 -1.472918 71 1 0 1.285691 5.697223 0.301250 72 1 0 3.520373 1.717327 2.368803 73 1 0 2.774999 0.140358 2.017444 74 1 0 0.387936 1.630167 3.124095 75 1 0 -0.816161 0.311296 3.144258 76 1 0 -3.517287 1.720553 -2.369463 77 1 0 -2.774661 0.142429 -2.017809 78 1 0 2.113651 -3.587328 1.667378 79 1 0 3.265571 -3.056060 2.908609 80 1 0 4.943281 -0.260839 -2.998666 81 1 0 3.215655 -0.694020 -2.896535 82 1 0 7.747686 -2.830887 1.443740 83 1 0 8.181961 -2.150434 -0.144951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1247454 0.0641599 0.0495936 Leave Link 202 at Mon Jul 4 13:23:09 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5237.5883379352 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1963117680 Hartrees. Nuclear repulsion after empirical dispersion term = 5237.3920261673 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 13:23:09 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.18D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.28D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0933273612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1078 1087 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 13:25:42 2016, MaxMem= 2147483648 cpu: 1216.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 13:25:43 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000369 0.000149 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000128 0.000394 -0.000159 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.85D-01 Max alpha theta= 0.781 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 13:25:49 2016, MaxMem= 2147483648 cpu: 46.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93232263616 DIIS: error= 6.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93232263616 IErMin= 1 ErrMin= 6.24D-05 ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 64.272 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=3.72D-03 OVMax= 1.02D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.72D-05 CP: 1.00D+00 E= -2369.93233265767 Delta-E= -0.000010021509 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93233265767 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-01 0.965D+00 Coeff: 0.348D-01 0.965D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=3.44D-04 DE=-1.00D-05 OVMax= 1.35D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93200433686 Delta-E= 0.000328320806 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93200433686 IErMin= 1 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=3.44D-04 DE= 3.28D-04 OVMax= 3.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 E= -2369.93198977433 Delta-E= 0.000014562531 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93200433686 IErMin= 1 ErrMin= 6.11D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 1.00D-05 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.623D+00 0.377D+00 Coeff-En: 0.703D+00 0.297D+00 Coeff: 0.665D+00 0.335D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=9.23D-04 DE= 1.46D-05 OVMax= 3.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.71D-06 CP: 1.00D+00 9.79D-01 E= -2369.93201190612 Delta-E= -0.000022131791 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93201190612 IErMin= 1 ErrMin= 6.11D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-01 0.310D+00 0.670D+00 Coeff: 0.196D-01 0.310D+00 0.670D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.46D-04 DE=-2.21D-05 OVMax= 6.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.01D+00 7.97D-01 E= -2369.93201598984 Delta-E= -0.000004083717 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93201598984 IErMin= 4 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.218D+00 0.502D+00 0.295D+00 Coeff: -0.143D-01 0.218D+00 0.502D+00 0.295D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.32D-04 DE=-4.08D-06 OVMax= 5.98D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.89D-07 CP: 1.00D+00 1.01D+00 7.41D-01 4.56D-01 E= -2369.93201731039 Delta-E= -0.000001320551 Rises=F Damp=F DIIS: error= 8.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93201731039 IErMin= 5 ErrMin= 8.47D-06 ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.124D+00 0.288D+00 0.199D+00 0.399D+00 Coeff: -0.105D-01 0.124D+00 0.288D+00 0.199D+00 0.399D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.94D-05 DE=-1.32D-06 OVMax= 6.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.01D+00 7.41D-01 4.96D-01 8.33D-01 E= -2369.93201734596 Delta-E= -0.000000035571 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93201734596 IErMin= 6 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.345D-01 0.815D-01 0.701D-01 0.269D+00 0.548D+00 Coeff: -0.323D-02 0.345D-01 0.815D-01 0.701D-01 0.269D+00 0.548D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=9.82D-06 DE=-3.56D-08 OVMax= 2.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.01D+00 7.44D-01 5.01D-01 8.36D-01 CP: 7.31D-01 E= -2369.93201734908 Delta-E= -0.000000003115 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93201734908 IErMin= 7 ErrMin= 8.94D-07 ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-10 BMatP= 3.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.121D-01 0.290D-01 0.297D-01 0.153D+00 0.393D+00 Coeff-Com: 0.384D+00 Coeff: -0.126D-02 0.121D-01 0.290D-01 0.297D-01 0.153D+00 0.393D+00 Coeff: 0.384D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=2.52D-06 DE=-3.12D-09 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.01D+00 7.43D-01 4.99D-01 8.43D-01 CP: 7.52D-01 5.98D-01 E= -2369.93201735000 Delta-E= -0.000000000927 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93201735000 IErMin= 8 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-11 BMatP= 8.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.340D-02 0.827D-02 0.987D-02 0.633D-01 0.184D+00 Coeff-Com: 0.258D+00 0.473D+00 Coeff: -0.426D-03 0.340D-02 0.827D-02 0.987D-02 0.633D-01 0.184D+00 Coeff: 0.258D+00 0.473D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.05D-06 DE=-9.27D-10 OVMax= 6.89D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.43D-09 CP: 1.00D+00 1.01D+00 7.43D-01 4.99D-01 8.45D-01 CP: 7.50D-01 6.75D-01 6.60D-01 E= -2369.93201735012 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93201735012 IErMin= 9 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 7.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.104D-02 0.261D-02 0.375D-02 0.297D-01 0.954D-01 Coeff-Com: 0.159D+00 0.400D+00 0.308D+00 Coeff: -0.173D-03 0.104D-02 0.261D-02 0.375D-02 0.297D-01 0.954D-01 Coeff: 0.159D+00 0.400D+00 0.308D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=9.49D-07 DE=-1.15D-10 OVMax= 3.71D-06 SCF Done: E(RB97D) = -2369.93201735 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0031 KE= 2.362514732056D+03 PE=-1.603435767282D+04 EE= 6.064518897250D+03 Leave Link 502 at Mon Jul 4 13:29:28 2016, MaxMem= 2147483648 cpu: 1733.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 13:29:29 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 13:29:29 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 13:30:07 2016, MaxMem= 2147483648 cpu: 302.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-8.86563841D-04 8.69699713D-01 6.66192578D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000394974 0.000109668 0.000088956 2 15 -0.000384837 0.000099774 -0.000105240 3 6 0.000705428 0.000225384 0.000518923 4 6 -0.000267146 0.000026579 0.000171653 5 6 -0.000191908 -0.000491577 -0.000483646 6 1 -0.000037693 -0.000020734 -0.000027827 7 6 0.001019464 0.000319306 0.000069779 8 6 -0.000605174 0.000227185 0.000295531 9 1 -0.000038058 -0.000011149 -0.000012792 10 6 -0.000069768 -0.000340397 -0.000157669 11 6 0.000261125 -0.000135328 -0.000274984 12 1 -0.000002976 0.000247226 -0.000071771 13 6 -0.000339750 -0.000175550 -0.000045509 14 1 0.000058407 -0.000153466 0.000158186 15 6 0.000122796 0.000356314 0.000132020 16 1 0.000087194 0.000061769 -0.000260522 17 6 -0.000414974 -0.000937244 0.000283891 18 6 0.000233920 0.000011827 0.000266790 19 6 -0.000336378 0.000448115 -0.000555069 20 1 -0.000018831 0.000040879 -0.000038700 21 6 0.000006120 -0.001099480 0.000217300 22 6 0.000374186 0.000533406 0.000470886 23 1 0.000064972 0.000001614 -0.000088074 24 6 0.000123079 0.000577272 -0.000286544 25 6 0.000086273 -0.000169753 -0.000396625 26 1 -0.000184579 0.000082538 0.000199366 27 6 0.000110777 0.000328785 -0.000385096 28 1 -0.000251315 -0.000031956 0.000081290 29 6 0.000215230 -0.000019238 0.000240868 30 1 0.000648368 -0.000177737 -0.000283342 31 6 -0.000698996 0.000111511 -0.000555370 32 6 0.000288940 -0.000046228 -0.000154081 33 6 0.000128252 -0.000357857 0.000627410 34 1 0.000040069 -0.000013329 0.000028234 35 6 -0.000980092 0.000359864 -0.000232679 36 6 0.000629406 0.000088000 -0.000302087 37 1 0.000036393 -0.000007333 0.000009955 38 6 0.000034744 -0.000251643 0.000257153 39 6 -0.000264913 -0.000015923 0.000306963 40 1 0.000023529 0.000267869 -0.000016262 41 6 0.000356369 -0.000146579 0.000022718 42 1 -0.000066613 -0.000197476 -0.000090230 43 6 -0.000094946 0.000304377 -0.000244441 44 1 -0.000079672 0.000141180 0.000224311 45 6 0.000391076 -0.000998612 0.000065011 46 6 -0.000236640 -0.000075513 -0.000283696 47 6 0.000367310 0.000586605 0.000379494 48 1 0.000020788 0.000050419 0.000025066 49 6 -0.000076816 -0.001103313 0.000145255 50 6 -0.000364395 0.000377976 -0.000615262 51 1 -0.000063656 0.000032209 0.000082961 52 6 -0.000079974 0.000627937 0.000073443 53 6 -0.000112857 -0.000047826 0.000415561 54 1 0.000195668 -0.000011485 -0.000225776 55 6 -0.000090197 0.000442325 0.000256680 56 1 -0.000397286 0.000119750 0.000397532 57 6 -0.000225511 -0.000076155 -0.000222645 58 1 -0.000630654 -0.000010389 0.000330984 59 14 -0.000015790 -0.000043072 -0.000002225 60 1 -0.000117555 0.000000700 -0.000157546 61 1 0.000247750 -0.000070293 -0.000064587 62 1 0.000230071 -0.000098020 -0.000053990 63 1 -0.000145876 -0.000189822 0.000001280 64 1 -0.000003736 0.000033400 0.000227242 65 1 0.000092595 0.000187605 -0.000049791 66 1 0.000000558 -0.000189535 -0.000119093 67 1 0.000198053 -0.000036564 0.000204702 68 1 0.000066193 0.000243173 0.000085175 69 1 -0.000224985 -0.000053308 -0.000028800 70 1 0.000117768 0.000045736 0.000148991 71 1 0.000399692 -0.000039935 -0.000413938 72 1 0.000063679 0.000227462 -0.000244843 73 1 0.000319766 -0.000166217 -0.000121315 74 1 -0.000057258 0.000209042 -0.000157589 75 1 0.000222931 -0.000053453 0.000046687 76 1 -0.000046595 0.000294766 0.000154964 77 1 -0.000346644 -0.000114476 0.000164398 78 1 -0.000014126 -0.000139449 0.000169485 79 1 -0.000202503 -0.000092897 -0.000182735 80 1 -0.000233650 -0.000061904 0.000083333 81 1 0.000136883 -0.000184761 0.000059171 82 1 0.000003200 0.000015735 -0.000217895 83 1 -0.000108673 0.000191695 0.000040688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103313 RMS 0.000292709 Leave Link 716 at Mon Jul 4 13:30:07 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014565332 RMS 0.000953505 Search for a local minimum. Step number 19 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95350D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00379 0.00459 0.00462 0.00472 0.00481 Eigenvalues --- 0.00491 0.00491 0.00499 0.00505 0.00507 Eigenvalues --- 0.00513 0.00525 0.00768 0.01054 0.01244 Eigenvalues --- 0.01261 0.01276 0.01294 0.01309 0.01337 Eigenvalues --- 0.01338 0.01366 0.01375 0.01385 0.01404 Eigenvalues --- 0.01424 0.01481 0.01498 0.01505 0.01522 Eigenvalues --- 0.01578 0.01734 0.01801 0.01828 0.01850 Eigenvalues --- 0.01943 0.01948 0.01965 0.01972 0.02038 Eigenvalues --- 0.02039 0.02045 0.02048 0.02049 0.02051 Eigenvalues --- 0.02058 0.02058 0.02075 0.02082 0.02084 Eigenvalues --- 0.02110 0.03074 0.03461 0.06827 0.06952 Eigenvalues --- 0.06996 0.07003 0.07004 0.07009 0.07019 Eigenvalues --- 0.07024 0.07029 0.07041 0.07058 0.07061 Eigenvalues --- 0.07070 0.07075 0.07082 0.07086 0.07096 Eigenvalues --- 0.07098 0.07109 0.07110 0.07122 0.07129 Eigenvalues --- 0.07140 0.07189 0.10179 0.13240 0.14876 Eigenvalues --- 0.15582 0.15928 0.15980 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16038 0.16056 Eigenvalues --- 0.16114 0.16178 0.16701 0.18780 0.19514 Eigenvalues --- 0.19944 0.21559 0.22434 0.23215 0.23438 Eigenvalues --- 0.23446 0.23464 0.23479 0.23482 0.23488 Eigenvalues --- 0.23495 0.23803 0.23893 0.23897 0.23988 Eigenvalues --- 0.24570 0.24640 0.24776 0.24965 0.24984 Eigenvalues --- 0.24986 0.24989 0.24990 0.24991 0.24995 Eigenvalues --- 0.24995 0.24997 0.24997 0.24999 0.25000 Eigenvalues --- 0.25175 0.27059 0.28160 0.28755 0.29559 Eigenvalues --- 0.30026 0.30064 0.30112 0.30164 0.30272 Eigenvalues --- 0.30293 0.30304 0.30365 0.30392 0.30499 Eigenvalues --- 0.31726 0.32162 0.32385 0.32897 0.33211 Eigenvalues --- 0.33221 0.33234 0.33251 0.33303 0.33315 Eigenvalues --- 0.33350 0.33362 0.33368 0.33411 0.33419 Eigenvalues --- 0.33422 0.33426 0.33429 0.33452 0.33458 Eigenvalues --- 0.33461 0.33462 0.33464 0.33466 0.33478 Eigenvalues --- 0.33498 0.33499 0.33519 0.33524 0.33583 Eigenvalues --- 0.33597 0.33603 0.33613 0.33706 0.33775 Eigenvalues --- 0.33894 0.34435 0.34463 0.34490 0.34526 Eigenvalues --- 0.34540 0.34542 0.34557 0.34732 0.34837 Eigenvalues --- 0.36246 0.37339 0.39357 0.39478 0.40104 Eigenvalues --- 0.40198 0.40292 0.41198 0.41846 0.42284 Eigenvalues --- 0.42773 0.43101 0.43268 0.43908 0.44191 Eigenvalues --- 0.44441 0.44679 0.44812 0.44838 0.45165 Eigenvalues --- 0.45174 0.45230 0.45278 0.45426 0.45506 Eigenvalues --- 0.46432 0.70053 22.17326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.16192931D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 9.50D-05 SmlDif= 1.00D-05 RMS Error= 0.5886894317D-03 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98662 0.01338 Iteration 1 RMS(Cart)= 0.01351655 RMS(Int)= 0.00008483 Iteration 2 RMS(Cart)= 0.00011045 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000218 ITry= 1 IFail=0 DXMaxC= 7.27D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46437 -0.00022 -0.00001 -0.00142 -0.00143 3.46294 R2 3.46325 0.00004 -0.00001 -0.00112 -0.00113 3.46211 R3 4.17378 -0.00172 0.00004 -0.00117 -0.00113 4.17265 R4 3.46447 -0.00021 -0.00001 -0.00139 -0.00141 3.46306 R5 3.46339 0.00001 -0.00001 -0.00125 -0.00126 3.46214 R6 4.17454 -0.00170 0.00004 -0.00111 -0.00107 4.17347 R7 2.68275 0.00058 0.00000 0.00131 0.00131 2.68406 R8 2.68699 0.00010 0.00002 0.00096 0.00098 2.68796 R9 2.64576 0.00011 0.00001 0.00018 0.00018 2.64595 R10 2.85709 0.00029 -0.00000 0.00096 0.00096 2.85805 R11 2.06103 0.00004 0.00001 0.00015 0.00016 2.06119 R12 2.64144 0.00007 0.00002 0.00019 0.00020 2.64164 R13 2.64036 0.00010 0.00002 0.00034 0.00035 2.64071 R14 2.85389 0.00041 -0.00001 0.00155 0.00154 2.85543 R15 2.06101 0.00002 0.00001 0.00008 0.00009 2.06110 R16 2.64476 0.00017 0.00001 0.00045 0.00046 2.64522 R17 2.86039 0.00016 -0.00000 0.00066 0.00066 2.86104 R18 2.07397 0.00019 0.00001 0.00066 0.00067 2.07464 R19 2.07509 0.00017 0.00001 0.00070 0.00071 2.07580 R20 2.07286 0.00027 0.00001 0.00097 0.00098 2.07384 R21 2.07962 0.00020 0.00001 0.00073 0.00074 2.08036 R22 2.07450 0.00020 0.00001 0.00074 0.00075 2.07525 R23 2.07313 0.00022 0.00001 0.00079 0.00080 2.07393 R24 2.07547 0.00018 0.00001 0.00051 0.00051 2.07599 R25 2.07190 0.00023 0.00001 0.00088 0.00089 2.07279 R26 2.07633 0.00019 0.00001 0.00067 0.00068 2.07701 R27 2.68293 0.00037 0.00002 0.00090 0.00093 2.68386 R28 2.67928 0.00099 -0.00000 0.00201 0.00200 2.68128 R29 2.64376 -0.00001 0.00001 0.00006 0.00006 2.64382 R30 2.85651 0.00024 0.00000 0.00064 0.00064 2.85715 R31 2.06182 0.00005 0.00001 0.00019 0.00020 2.06202 R32 2.64213 -0.00015 0.00001 -0.00030 -0.00028 2.64185 R33 2.63736 0.00018 0.00001 0.00008 0.00009 2.63745 R34 2.85274 0.00038 -0.00001 0.00119 0.00118 2.85392 R35 2.05932 -0.00002 0.00001 -0.00021 -0.00020 2.05911 R36 2.64130 0.00030 0.00001 0.00005 0.00006 2.64136 R37 2.85298 0.00035 -0.00002 0.00059 0.00057 2.85355 R38 2.07409 0.00022 0.00001 0.00074 0.00075 2.07484 R39 2.07218 0.00031 0.00002 0.00113 0.00115 2.07333 R40 2.06854 0.00032 0.00001 0.00052 0.00053 2.06907 R41 2.07621 0.00021 0.00001 0.00078 0.00079 2.07700 R42 2.07253 0.00019 0.00001 0.00062 0.00063 2.07316 R43 2.07647 0.00054 0.00001 0.00075 0.00075 2.07723 R44 2.06809 0.00063 0.00001 0.00144 0.00145 2.06953 R45 2.07122 0.00025 0.00001 0.00078 0.00079 2.07201 R46 2.07782 0.00015 0.00001 0.00061 0.00062 2.07844 R47 2.68061 0.00059 0.00000 0.00132 0.00132 2.68193 R48 2.68918 0.00011 0.00002 0.00095 0.00097 2.69015 R49 2.64792 0.00010 0.00001 0.00016 0.00016 2.64808 R50 2.85709 0.00028 -0.00000 0.00094 0.00094 2.85802 R51 2.06087 0.00004 0.00001 0.00014 0.00015 2.06101 R52 2.63920 0.00010 0.00002 0.00025 0.00027 2.63947 R53 2.64262 0.00008 0.00002 0.00027 0.00028 2.64290 R54 2.85384 0.00041 -0.00001 0.00157 0.00157 2.85540 R55 2.06120 0.00002 0.00001 0.00009 0.00010 2.06130 R56 2.64267 0.00018 0.00001 0.00046 0.00047 2.64314 R57 2.86049 0.00015 -0.00000 0.00064 0.00063 2.86113 R58 2.07394 0.00019 0.00001 0.00070 0.00071 2.07465 R59 2.07510 0.00018 0.00001 0.00071 0.00072 2.07582 R60 2.07291 0.00027 0.00001 0.00096 0.00098 2.07389 R61 2.07955 0.00020 0.00001 0.00074 0.00075 2.08030 R62 2.07309 0.00022 0.00001 0.00079 0.00080 2.07389 R63 2.07449 0.00020 0.00001 0.00074 0.00075 2.07524 R64 2.07546 0.00017 0.00001 0.00048 0.00049 2.07594 R65 2.07190 0.00023 0.00001 0.00087 0.00089 2.07279 R66 2.07632 0.00019 0.00001 0.00067 0.00069 2.07701 R67 2.68307 0.00027 0.00002 0.00079 0.00081 2.68388 R68 2.67935 0.00099 -0.00000 0.00205 0.00205 2.68140 R69 2.64375 -0.00000 0.00001 0.00007 0.00008 2.64383 R70 2.85661 0.00022 0.00000 0.00067 0.00068 2.85729 R71 2.06182 0.00006 0.00001 0.00019 0.00020 2.06202 R72 2.64210 -0.00013 0.00001 -0.00027 -0.00026 2.64184 R73 2.63736 0.00018 0.00001 0.00007 0.00008 2.63744 R74 2.85273 0.00038 -0.00001 0.00119 0.00118 2.85391 R75 2.05932 -0.00002 0.00001 -0.00021 -0.00021 2.05911 R76 2.64130 0.00030 0.00001 0.00005 0.00006 2.64136 R77 2.85311 0.00031 -0.00002 0.00056 0.00054 2.85365 R78 2.07406 0.00023 0.00001 0.00079 0.00080 2.07485 R79 2.07219 0.00031 0.00002 0.00113 0.00115 2.07334 R80 2.06847 0.00034 0.00001 0.00057 0.00058 2.06905 R81 2.07648 0.00053 0.00001 0.00074 0.00075 2.07722 R82 2.07253 0.00019 0.00001 0.00062 0.00063 2.07316 R83 2.07622 0.00021 0.00001 0.00078 0.00079 2.07701 R84 2.06821 0.00060 0.00001 0.00139 0.00140 2.06961 R85 2.07124 0.00025 0.00001 0.00076 0.00077 2.07202 R86 2.07780 0.00015 0.00001 0.00064 0.00065 2.07846 A1 1.89419 0.00236 0.00001 -0.00197 -0.00196 1.89222 A2 2.03671 0.00256 0.00003 -0.00106 -0.00103 2.03568 A3 2.23844 -0.00566 -0.00001 0.00234 0.00234 2.24078 A4 1.89467 0.00226 0.00001 -0.00206 -0.00205 1.89262 A5 2.03553 0.00260 0.00003 -0.00145 -0.00142 2.03411 A6 2.23742 -0.00562 -0.00001 0.00191 0.00190 2.23932 A7 2.16356 0.00032 -0.00005 -0.00097 -0.00102 2.16254 A8 2.03719 -0.00020 0.00004 0.00134 0.00138 2.03857 A9 2.08212 -0.00012 0.00001 -0.00041 -0.00040 2.08172 A10 2.07624 0.00008 0.00000 0.00078 0.00078 2.07703 A11 2.15670 0.00024 -0.00003 -0.00005 -0.00008 2.15663 A12 2.04997 -0.00033 0.00002 -0.00078 -0.00075 2.04922 A13 2.06678 0.00018 0.00000 0.00107 0.00107 2.06785 A14 2.13913 -0.00030 -0.00001 -0.00175 -0.00176 2.13737 A15 2.07716 0.00012 0.00001 0.00066 0.00067 2.07782 A16 2.05387 0.00048 0.00001 0.00240 0.00241 2.05628 A17 2.11237 -0.00022 -0.00000 -0.00113 -0.00113 2.11124 A18 2.11684 -0.00026 -0.00001 -0.00127 -0.00128 2.11556 A19 2.08103 0.00013 0.00000 0.00054 0.00054 2.08158 A20 2.13327 -0.00033 -0.00000 -0.00155 -0.00155 2.13171 A21 2.06887 0.00020 -0.00000 0.00101 0.00101 2.06988 A22 2.08169 0.00019 -0.00001 0.00051 0.00050 2.08219 A23 2.13981 -0.00032 0.00002 -0.00020 -0.00018 2.13963 A24 2.06165 0.00014 -0.00001 -0.00033 -0.00034 2.06131 A25 1.94797 -0.00014 -0.00001 -0.00115 -0.00116 1.94681 A26 1.94794 -0.00012 -0.00000 -0.00092 -0.00093 1.94701 A27 1.92586 -0.00010 0.00001 -0.00065 -0.00064 1.92522 A28 1.85640 0.00020 -0.00000 0.00157 0.00156 1.85797 A29 1.89960 0.00009 0.00000 0.00056 0.00056 1.90017 A30 1.88337 0.00009 0.00000 0.00076 0.00076 1.88413 A31 1.93559 -0.00013 0.00000 -0.00085 -0.00085 1.93474 A32 1.94045 -0.00004 0.00000 -0.00029 -0.00029 1.94016 A33 1.94153 -0.00004 0.00000 -0.00035 -0.00034 1.94119 A34 1.87148 0.00011 -0.00000 0.00092 0.00092 1.87239 A35 1.87726 0.00008 -0.00000 0.00056 0.00056 1.87782 A36 1.89484 0.00002 0.00000 0.00010 0.00010 1.89493 A37 1.94843 -0.00024 0.00000 -0.00157 -0.00157 1.94686 A38 1.92767 -0.00006 -0.00000 -0.00071 -0.00071 1.92695 A39 1.93695 -0.00014 0.00000 -0.00086 -0.00086 1.93609 A40 1.89068 0.00019 -0.00000 0.00155 0.00155 1.89223 A41 1.86029 0.00017 0.00000 0.00113 0.00113 1.86142 A42 1.89759 0.00011 -0.00000 0.00063 0.00062 1.89822 A43 2.14328 -0.00096 0.00002 -0.00118 -0.00117 2.14211 A44 2.05185 0.00136 -0.00002 0.00252 0.00249 2.05434 A45 2.08682 -0.00034 0.00000 -0.00099 -0.00100 2.08582 A46 2.07275 0.00035 -0.00000 0.00093 0.00092 2.07367 A47 2.15264 0.00011 0.00002 0.00099 0.00101 2.15365 A48 2.05774 -0.00046 -0.00002 -0.00187 -0.00189 2.05585 A49 2.06505 0.00016 -0.00000 0.00083 0.00083 2.06588 A50 2.13766 -0.00027 -0.00001 -0.00151 -0.00151 2.13615 A51 2.08044 0.00011 0.00001 0.00065 0.00065 2.08110 A52 2.05584 0.00052 0.00001 0.00248 0.00248 2.05833 A53 2.10931 -0.00060 0.00001 -0.00223 -0.00223 2.10708 A54 2.11802 0.00008 -0.00002 -0.00028 -0.00030 2.11772 A55 2.08124 0.00010 0.00001 0.00078 0.00078 2.08202 A56 2.13242 -0.00026 -0.00001 -0.00174 -0.00176 2.13066 A57 2.06950 0.00016 0.00000 0.00100 0.00100 2.07050 A58 2.08071 0.00000 0.00000 0.00087 0.00087 2.08157 A59 2.13162 0.00032 -0.00003 -0.00011 -0.00014 2.13148 A60 2.07055 -0.00031 0.00002 -0.00064 -0.00062 2.06992 A61 1.94562 -0.00016 -0.00001 -0.00147 -0.00149 1.94413 A62 1.92237 -0.00012 0.00000 -0.00090 -0.00090 1.92147 A63 1.94977 -0.00011 0.00002 -0.00030 -0.00027 1.94950 A64 1.88938 0.00014 -0.00001 0.00088 0.00087 1.89025 A65 1.85908 0.00023 -0.00000 0.00167 0.00167 1.86075 A66 1.89522 0.00004 0.00000 0.00027 0.00027 1.89549 A67 1.94018 -0.00011 -0.00000 -0.00112 -0.00113 1.93905 A68 1.94052 -0.00002 -0.00000 -0.00044 -0.00044 1.94007 A69 1.93809 -0.00022 0.00001 -0.00014 -0.00013 1.93796 A70 1.88997 0.00007 -0.00000 0.00033 0.00033 1.89030 A71 1.86963 0.00023 -0.00001 0.00135 0.00135 1.87098 A72 1.88274 0.00007 0.00000 0.00013 0.00013 1.88287 A73 1.94248 -0.00007 -0.00002 -0.00089 -0.00091 1.94157 A74 1.93036 -0.00011 0.00002 -0.00065 -0.00063 1.92973 A75 1.93344 -0.00016 -0.00001 -0.00154 -0.00155 1.93189 A76 1.89162 -0.00002 0.00002 -0.00013 -0.00011 1.89150 A77 1.86380 0.00025 -0.00002 0.00210 0.00208 1.86588 A78 1.90018 0.00013 0.00001 0.00128 0.00128 1.90146 A79 2.16381 0.00031 -0.00005 -0.00097 -0.00102 2.16278 A80 2.03705 -0.00019 0.00004 0.00137 0.00141 2.03846 A81 2.08205 -0.00013 0.00001 -0.00044 -0.00043 2.08162 A82 2.07597 0.00009 0.00000 0.00082 0.00082 2.07679 A83 2.15797 0.00022 -0.00002 -0.00016 -0.00019 2.15778 A84 2.04898 -0.00031 0.00002 -0.00072 -0.00070 2.04828 A85 2.06713 0.00019 0.00000 0.00113 0.00113 2.06826 A86 2.13952 -0.00031 -0.00001 -0.00178 -0.00180 2.13773 A87 2.07642 0.00012 0.00001 0.00063 0.00064 2.07705 A88 2.05381 0.00048 0.00001 0.00239 0.00240 2.05622 A89 2.11651 -0.00023 -0.00001 -0.00112 -0.00113 2.11538 A90 2.11275 -0.00025 -0.00000 -0.00126 -0.00127 2.11148 A91 2.08185 0.00013 0.00000 0.00057 0.00058 2.08243 A92 2.13292 -0.00032 -0.00000 -0.00151 -0.00151 2.13141 A93 2.06840 0.00019 -0.00000 0.00093 0.00093 2.06934 A94 2.08202 0.00018 -0.00001 0.00051 0.00049 2.08252 A95 2.13887 -0.00030 0.00002 -0.00012 -0.00010 2.13878 A96 2.06225 0.00012 -0.00001 -0.00041 -0.00041 2.06183 A97 1.94815 -0.00016 -0.00001 -0.00130 -0.00131 1.94684 A98 1.94807 -0.00011 -0.00000 -0.00089 -0.00090 1.94718 A99 1.92571 -0.00009 0.00001 -0.00063 -0.00061 1.92509 A100 1.85656 0.00020 -0.00000 0.00163 0.00163 1.85818 A101 1.89953 0.00009 0.00000 0.00056 0.00056 1.90008 A102 1.88313 0.00010 0.00000 0.00080 0.00080 1.88393 A103 1.93538 -0.00012 0.00000 -0.00078 -0.00078 1.93460 A104 1.94093 -0.00003 0.00000 -0.00031 -0.00031 1.94062 A105 1.94128 -0.00005 0.00000 -0.00040 -0.00040 1.94088 A106 1.87753 0.00008 -0.00000 0.00057 0.00057 1.87810 A107 1.87157 0.00011 -0.00000 0.00095 0.00094 1.87251 A108 1.89446 0.00002 0.00000 0.00005 0.00006 1.89451 A109 1.94835 -0.00024 0.00000 -0.00156 -0.00156 1.94679 A110 1.92766 -0.00006 -0.00000 -0.00074 -0.00074 1.92692 A111 1.93703 -0.00014 0.00000 -0.00087 -0.00087 1.93616 A112 1.89075 0.00019 -0.00000 0.00154 0.00154 1.89230 A113 1.86027 0.00017 0.00000 0.00115 0.00115 1.86142 A114 1.89754 0.00011 -0.00000 0.00064 0.00064 1.89818 A115 2.14376 -0.00109 0.00002 -0.00142 -0.00141 2.14236 A116 2.05136 0.00148 -0.00002 0.00271 0.00268 2.05404 A117 2.08681 -0.00033 0.00000 -0.00095 -0.00095 2.08585 A118 2.07269 0.00037 -0.00001 0.00094 0.00093 2.07361 A119 2.15300 -0.00001 0.00003 0.00084 0.00086 2.15386 A120 2.05745 -0.00036 -0.00002 -0.00172 -0.00175 2.05570 A121 2.06504 0.00017 -0.00000 0.00084 0.00084 2.06588 A122 2.13773 -0.00029 -0.00001 -0.00152 -0.00153 2.13620 A123 2.08039 0.00012 0.00001 0.00066 0.00066 2.08105 A124 2.05586 0.00052 0.00001 0.00248 0.00248 2.05834 A125 2.10925 -0.00059 0.00000 -0.00221 -0.00221 2.10704 A126 2.11807 0.00007 -0.00002 -0.00029 -0.00031 2.11775 A127 2.08122 0.00011 0.00001 0.00079 0.00079 2.08201 A128 2.13240 -0.00026 -0.00001 -0.00173 -0.00174 2.13066 A129 2.06953 0.00016 0.00000 0.00098 0.00098 2.07051 A130 2.08072 -0.00000 0.00001 0.00082 0.00082 2.08154 A131 2.13164 0.00034 -0.00003 0.00000 -0.00003 2.13161 A132 2.07050 -0.00032 0.00002 -0.00072 -0.00070 2.06980 A133 1.94565 -0.00017 -0.00002 -0.00154 -0.00156 1.94410 A134 1.92225 -0.00011 0.00000 -0.00089 -0.00089 1.92136 A135 1.95002 -0.00013 0.00003 -0.00025 -0.00022 1.94980 A136 1.88929 0.00015 -0.00001 0.00088 0.00087 1.89016 A137 1.85906 0.00024 -0.00000 0.00166 0.00166 1.86071 A138 1.89516 0.00005 0.00000 0.00028 0.00028 1.89544 A139 1.93805 -0.00022 0.00001 -0.00014 -0.00013 1.93793 A140 1.94055 -0.00002 -0.00000 -0.00045 -0.00046 1.94009 A141 1.94017 -0.00011 -0.00000 -0.00111 -0.00111 1.93905 A142 1.88277 0.00007 0.00000 0.00012 0.00012 1.88289 A143 1.86963 0.00023 -0.00001 0.00137 0.00136 1.87099 A144 1.88996 0.00007 -0.00000 0.00032 0.00032 1.89028 A145 1.94283 -0.00012 -0.00002 -0.00088 -0.00090 1.94193 A146 1.93031 -0.00010 0.00002 -0.00068 -0.00066 1.92965 A147 1.93338 -0.00015 -0.00001 -0.00158 -0.00158 1.93179 A148 1.89160 -0.00001 0.00002 -0.00015 -0.00014 1.89147 A149 1.86368 0.00027 -0.00002 0.00216 0.00214 1.86582 A150 1.90007 0.00013 0.00000 0.00129 0.00130 1.90137 A151 1.81547 -0.01457 0.00002 0.00191 0.00193 1.81740 D1 2.03454 -0.00158 -0.00004 -0.00048 -0.00052 2.03402 D2 -1.07980 -0.00152 -0.00008 0.00148 0.00141 -1.07840 D3 -0.65469 0.00147 -0.00009 0.00009 -0.00000 -0.65469 D4 2.51415 0.00153 -0.00013 0.00205 0.00192 2.51607 D5 -0.68257 -0.00024 0.00003 0.00104 0.00107 -0.68150 D6 2.40519 0.00094 0.00012 0.00856 0.00868 2.41387 D7 1.93856 -0.00054 0.00010 -0.00099 -0.00089 1.93767 D8 -1.25686 0.00065 0.00019 0.00653 0.00672 -1.25014 D9 2.62973 0.00222 -0.00002 -0.00088 -0.00090 2.62883 D10 0.04409 0.00286 -0.00009 0.00141 0.00132 0.04541 D11 2.03442 -0.00161 -0.00004 -0.00475 -0.00479 2.02963 D12 -1.08166 -0.00155 -0.00008 -0.00300 -0.00307 -1.08473 D13 -0.65142 0.00146 -0.00010 -0.00245 -0.00255 -0.65397 D14 2.51569 0.00152 -0.00014 -0.00069 -0.00083 2.51486 D15 -0.68062 -0.00021 0.00003 0.00122 0.00125 -0.67937 D16 2.40681 0.00098 0.00012 0.00849 0.00861 2.41542 D17 1.93663 -0.00052 0.00011 -0.00279 -0.00268 1.93395 D18 -1.25912 0.00067 0.00020 0.00448 0.00468 -1.25444 D19 2.62845 0.00221 0.00002 -0.00417 -0.00416 2.62429 D20 0.04654 0.00289 -0.00007 0.00015 0.00009 0.04663 D21 -3.11713 0.00000 -0.00003 -0.00084 -0.00088 -3.11800 D22 -0.00098 -0.00005 -0.00004 -0.00307 -0.00312 -0.00410 D23 -0.00345 -0.00006 0.00001 -0.00283 -0.00282 -0.00626 D24 3.11270 -0.00011 -0.00000 -0.00506 -0.00506 3.10764 D25 3.11166 -0.00002 0.00003 -0.00012 -0.00009 3.11157 D26 -0.02036 0.00004 -0.00000 0.00223 0.00223 -0.01813 D27 -0.00402 0.00003 -0.00000 0.00175 0.00175 -0.00227 D28 -3.13604 0.00009 -0.00004 0.00411 0.00407 -3.13197 D29 3.12914 0.00001 -0.00001 0.00025 0.00024 3.12939 D30 0.00402 0.00005 -0.00000 0.00195 0.00195 0.00597 D31 0.01144 0.00005 0.00000 0.00234 0.00234 0.01378 D32 -3.11367 0.00009 0.00001 0.00404 0.00404 -3.10963 D33 -0.70741 -0.00004 0.00003 -0.00199 -0.00196 -0.70937 D34 1.36730 0.00004 0.00002 -0.00139 -0.00137 1.36593 D35 -2.82192 0.00001 0.00003 -0.00148 -0.00146 -2.82337 D36 2.40909 -0.00009 0.00002 -0.00417 -0.00415 2.40494 D37 -1.79938 -0.00001 0.00001 -0.00357 -0.00356 -1.80294 D38 0.29458 -0.00004 0.00002 -0.00366 -0.00365 0.29094 D39 0.00296 -0.00000 -0.00000 0.00006 0.00006 0.00302 D40 -3.12287 -0.00000 0.00000 -0.00018 -0.00018 -3.12305 D41 -3.12206 0.00004 0.00000 0.00177 0.00177 -3.12029 D42 0.03529 0.00003 0.00000 0.00152 0.00153 0.03682 D43 3.13650 -0.00002 0.00001 -0.00094 -0.00093 3.13557 D44 -0.01085 -0.00002 0.00000 -0.00119 -0.00118 -0.01204 D45 -0.02090 -0.00002 0.00001 -0.00070 -0.00069 -0.02159 D46 3.11494 -0.00002 0.00000 -0.00095 -0.00094 3.11399 D47 1.44231 0.00003 0.00002 0.00335 0.00337 1.44569 D48 -0.63824 -0.00000 0.00002 0.00295 0.00297 -0.63527 D49 -2.75233 0.00002 0.00002 0.00326 0.00328 -2.74905 D50 -1.68295 0.00002 0.00003 0.00307 0.00309 -1.67985 D51 2.51969 -0.00001 0.00003 0.00266 0.00269 2.52238 D52 0.40559 0.00001 0.00002 0.00298 0.00300 0.40860 D53 0.01146 0.00001 -0.00000 0.00027 0.00026 0.01172 D54 -3.13928 -0.00005 0.00003 -0.00198 -0.00195 -3.14123 D55 -3.13585 0.00001 -0.00001 0.00002 0.00001 -3.13584 D56 -0.00340 -0.00005 0.00002 -0.00222 -0.00220 -0.00561 D57 1.20114 -0.00007 0.00005 -0.00373 -0.00368 1.19746 D58 -2.97730 -0.00003 0.00005 -0.00330 -0.00326 -2.98056 D59 -0.87146 -0.00003 0.00005 -0.00356 -0.00351 -0.87497 D60 -1.93099 -0.00001 0.00002 -0.00141 -0.00139 -1.93238 D61 0.17376 0.00003 0.00002 -0.00098 -0.00097 0.17279 D62 2.27960 0.00003 0.00001 -0.00124 -0.00122 2.27838 D63 3.08650 0.00106 0.00012 0.00117 0.00129 3.08779 D64 -0.04367 0.00066 0.00010 -0.00483 -0.00474 -0.04841 D65 -0.00022 -0.00020 0.00003 -0.00659 -0.00656 -0.00678 D66 -3.13039 -0.00060 0.00001 -0.01259 -0.01259 3.14021 D67 -3.10317 -0.00094 -0.00014 -0.00056 -0.00071 -3.10388 D68 0.01102 -0.00053 -0.00010 0.00441 0.00430 0.01532 D69 -0.01360 0.00018 -0.00006 0.00670 0.00664 -0.00696 D70 3.10059 0.00059 -0.00002 0.01166 0.01164 3.11223 D71 3.14095 -0.00017 -0.00002 -0.00127 -0.00129 3.13966 D72 0.00734 0.00023 -0.00001 0.00218 0.00218 0.00952 D73 -0.01144 0.00022 0.00000 0.00442 0.00442 -0.00703 D74 3.13813 0.00061 0.00002 0.00787 0.00788 -3.13717 D75 1.37577 0.00023 0.00020 0.01172 0.01191 1.38769 D76 -2.80975 0.00022 0.00018 0.01126 0.01144 -2.79831 D77 -0.70198 0.00012 0.00020 0.01078 0.01098 -0.69100 D78 -1.75449 -0.00017 0.00018 0.00575 0.00593 -1.74856 D79 0.34317 -0.00018 0.00016 0.00529 0.00545 0.34862 D80 2.45094 -0.00028 0.00018 0.00482 0.00499 2.45594 D81 -0.00035 -0.00024 0.00001 0.00211 0.00212 0.00178 D82 3.13555 -0.00051 0.00002 -0.00321 -0.00318 3.13237 D83 -3.13388 0.00016 0.00002 0.00559 0.00562 -3.12827 D84 0.00202 -0.00011 0.00004 0.00028 0.00031 0.00233 D85 3.13565 -0.00021 -0.00000 -0.00747 -0.00747 3.12818 D86 -0.01426 0.00023 -0.00003 -0.00200 -0.00203 -0.01630 D87 -0.00022 0.00006 -0.00002 -0.00212 -0.00213 -0.00235 D88 3.13305 0.00050 -0.00005 0.00335 0.00331 3.13636 D89 0.89824 0.00016 0.00001 0.00926 0.00927 0.90751 D90 3.00528 0.00017 0.00000 0.00862 0.00862 3.01390 D91 -1.18146 0.00009 0.00001 0.00839 0.00840 -1.17306 D92 -2.24925 -0.00011 0.00003 0.00376 0.00379 -2.24545 D93 -0.14221 -0.00010 0.00002 0.00312 0.00315 -0.13907 D94 1.95424 -0.00018 0.00003 0.00289 0.00292 1.95716 D95 0.02128 -0.00021 0.00006 -0.00239 -0.00234 0.01894 D96 -3.09387 -0.00061 0.00002 -0.00719 -0.00718 -3.10105 D97 -3.12858 0.00022 0.00003 0.00304 0.00306 -3.12552 D98 0.03945 -0.00018 -0.00001 -0.00176 -0.00177 0.03768 D99 0.97372 0.00003 0.00009 0.02373 0.02381 0.99753 D100 3.07750 -0.00011 0.00011 0.02252 0.02263 3.10014 D101 -1.09712 -0.00013 0.00012 0.02268 0.02280 -1.07431 D102 -2.19513 0.00045 0.00012 0.02869 0.02881 -2.16631 D103 -0.09134 0.00030 0.00015 0.02749 0.02763 -0.06371 D104 2.01722 0.00028 0.00016 0.02764 0.02780 2.04503 D105 -3.11943 -0.00001 -0.00003 -0.00157 -0.00160 -3.12103 D106 -0.00343 -0.00007 -0.00004 -0.00439 -0.00444 -0.00787 D107 -0.00396 -0.00007 0.00001 -0.00334 -0.00333 -0.00730 D108 3.11203 -0.00013 -0.00000 -0.00616 -0.00617 3.10586 D109 3.11348 -0.00001 0.00003 0.00045 0.00047 3.11396 D110 -0.01852 0.00004 -0.00000 0.00241 0.00241 -0.01612 D111 -0.00385 0.00004 -0.00001 0.00213 0.00212 -0.00173 D112 -3.13586 0.00009 -0.00004 0.00409 0.00405 -3.13181 D113 3.13011 0.00001 -0.00001 0.00030 0.00029 3.13040 D114 0.00463 0.00005 -0.00000 0.00229 0.00229 0.00692 D115 0.01251 0.00006 0.00000 0.00294 0.00295 0.01546 D116 -3.11296 0.00010 0.00001 0.00493 0.00494 -3.10802 D117 -0.70135 -0.00004 0.00004 -0.00197 -0.00194 -0.70329 D118 1.37377 0.00003 0.00002 -0.00138 -0.00136 1.37241 D119 -2.81578 0.00002 0.00003 -0.00137 -0.00134 -2.81712 D120 2.41501 -0.00009 0.00002 -0.00473 -0.00471 2.41030 D121 -1.79305 -0.00002 0.00001 -0.00414 -0.00413 -1.79718 D122 0.30059 -0.00004 0.00002 -0.00413 -0.00411 0.29647 D123 0.00265 -0.00000 -0.00000 0.00005 0.00005 0.00269 D124 -3.12306 -0.00001 -0.00000 -0.00038 -0.00038 -3.12344 D125 -3.12275 0.00004 0.00000 0.00204 0.00205 -3.12070 D126 0.03473 0.00004 0.00000 0.00162 0.00162 0.03635 D127 3.13668 -0.00002 0.00001 -0.00099 -0.00098 3.13570 D128 -0.01091 -0.00003 0.00001 -0.00133 -0.00132 -0.01224 D129 -0.02076 -0.00002 0.00001 -0.00056 -0.00055 -0.02131 D130 3.11483 -0.00002 0.00001 -0.00090 -0.00090 3.11394 D131 1.70336 -0.00002 -0.00002 -0.00266 -0.00269 1.70067 D132 -0.38499 -0.00001 -0.00002 -0.00266 -0.00269 -0.38767 D133 -2.49876 0.00001 -0.00002 -0.00225 -0.00227 -2.50103 D134 -1.42182 -0.00003 -0.00002 -0.00314 -0.00316 -1.42497 D135 2.77302 -0.00002 -0.00002 -0.00314 -0.00316 2.76986 D136 0.65925 0.00000 -0.00002 -0.00272 -0.00274 0.65651 D137 0.01159 0.00001 -0.00000 0.00023 0.00022 0.01181 D138 -3.13917 -0.00004 0.00003 -0.00165 -0.00162 -3.14079 D139 -3.13596 0.00000 -0.00001 -0.00011 -0.00012 -3.13608 D140 -0.00353 -0.00005 0.00002 -0.00199 -0.00196 -0.00549 D141 1.19793 -0.00007 0.00005 -0.00404 -0.00400 1.19393 D142 -2.98048 -0.00003 0.00004 -0.00363 -0.00359 -2.98407 D143 -0.87465 -0.00003 0.00004 -0.00389 -0.00385 -0.87850 D144 -1.93418 -0.00002 0.00001 -0.00211 -0.00209 -1.93628 D145 0.17059 0.00002 0.00001 -0.00170 -0.00169 0.16891 D146 2.27643 0.00002 0.00001 -0.00196 -0.00195 2.27448 D147 3.08605 0.00107 0.00012 0.00179 0.00190 3.08796 D148 -0.04392 0.00067 0.00010 -0.00379 -0.00370 -0.04762 D149 -0.00032 -0.00020 0.00003 -0.00573 -0.00569 -0.00601 D150 -3.13029 -0.00060 0.00001 -0.01131 -0.01130 -3.14159 D151 -3.10265 -0.00095 -0.00014 -0.00131 -0.00146 -3.10411 D152 0.01119 -0.00052 -0.00010 0.00300 0.00289 0.01407 D153 -0.01338 0.00018 -0.00005 0.00569 0.00563 -0.00775 D154 3.10045 0.00060 -0.00002 0.01000 0.00998 3.11043 D155 3.14098 -0.00017 -0.00002 -0.00136 -0.00138 3.13960 D156 0.00727 0.00023 -0.00001 0.00202 0.00201 0.00928 D157 -0.01159 0.00022 -0.00000 0.00393 0.00393 -0.00766 D158 3.13789 0.00062 0.00001 0.00731 0.00731 -3.13799 D159 1.37576 0.00022 0.00020 0.01134 0.01154 1.38730 D160 -2.80993 0.00022 0.00017 0.01085 0.01102 -2.79890 D161 -0.70215 0.00012 0.00020 0.01044 0.01063 -0.69152 D162 -1.75430 -0.00018 0.00018 0.00579 0.00597 -1.74834 D163 0.34319 -0.00018 0.00015 0.00530 0.00545 0.34864 D164 2.45096 -0.00028 0.00018 0.00488 0.00506 2.45602 D165 -0.00024 -0.00024 0.00001 0.00172 0.00173 0.00150 D166 3.13566 -0.00051 0.00003 -0.00319 -0.00316 3.13250 D167 -3.13388 0.00016 0.00002 0.00513 0.00515 -3.12873 D168 0.00202 -0.00011 0.00004 0.00021 0.00025 0.00227 D169 3.13557 -0.00021 -0.00000 -0.00691 -0.00692 3.12866 D170 -0.01424 0.00023 -0.00003 -0.00176 -0.00179 -0.01603 D171 -0.00030 0.00006 -0.00002 -0.00196 -0.00198 -0.00228 D172 3.13307 0.00050 -0.00005 0.00319 0.00315 3.13622 D173 -1.18080 0.00009 0.00001 0.00823 0.00824 -1.17256 D174 3.00589 0.00017 0.00001 0.00848 0.00848 3.01437 D175 0.89886 0.00017 0.00001 0.00913 0.00914 0.90801 D176 1.95489 -0.00018 0.00003 0.00315 0.00319 1.95808 D177 -0.14160 -0.00010 0.00003 0.00340 0.00343 -0.13817 D178 -2.24863 -0.00011 0.00003 0.00405 0.00409 -2.24454 D179 0.02110 -0.00020 0.00005 -0.00195 -0.00190 0.01921 D180 -3.09371 -0.00062 0.00002 -0.00611 -0.00610 -3.09981 D181 -3.12866 0.00023 0.00002 0.00317 0.00320 -3.12546 D182 0.03971 -0.00019 -0.00001 -0.00099 -0.00100 0.03871 D183 0.97526 0.00003 0.00010 0.02488 0.02498 1.00023 D184 3.07922 -0.00013 0.00012 0.02364 0.02376 3.10298 D185 -1.09561 -0.00013 0.00013 0.02377 0.02391 -1.07171 D186 -2.19394 0.00045 0.00013 0.02919 0.02932 -2.16462 D187 -0.08997 0.00030 0.00016 0.02795 0.02810 -0.06187 D188 2.01838 0.00030 0.00017 0.02808 0.02825 2.04663 Item Value Threshold Converged? Maximum Force 0.014565 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.072717 0.001800 NO RMS Displacement 0.013524 0.001200 NO Predicted change in Energy=-7.375295D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 13:30:10 2016, MaxMem= 2147483648 cpu: 16.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.64D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.663203 -0.903276 -0.509217 2 15 0 -1.665892 -0.901702 0.515967 3 6 0 3.357410 -1.524454 -0.190024 4 6 0 3.712028 -2.316903 0.934098 5 6 0 5.045764 -2.712690 1.092175 6 1 0 5.310733 -3.311331 1.964599 7 6 0 6.047943 -2.351362 0.187085 8 6 0 5.684469 -1.562443 -0.907553 9 1 0 6.448648 -1.262033 -1.625455 10 6 0 4.364791 -1.147171 -1.120663 11 6 0 2.729538 -2.737003 2.004440 12 1 0 2.041204 -1.921544 2.262324 13 6 0 7.472633 -2.817286 0.377837 14 1 0 7.608596 -3.834998 -0.019294 15 6 0 4.073054 -0.294486 -2.337219 16 1 0 3.811559 0.734594 -2.055332 17 6 0 1.697643 0.927574 -0.451871 18 6 0 2.475507 1.651926 0.490103 19 6 0 2.491885 3.049065 0.418832 20 1 0 3.090490 3.598341 1.147276 21 6 0 1.761563 3.758721 -0.538998 22 6 0 0.992537 3.029510 -1.447169 23 1 0 0.404617 3.560736 -2.195136 24 6 0 0.952799 1.632403 -1.432496 25 6 0 3.300058 0.991525 1.571746 26 1 0 4.251379 0.613033 1.175205 27 6 0 1.797367 5.268113 -0.574248 28 1 0 2.831842 5.639065 -0.591109 29 6 0 0.136006 0.921460 -2.484927 30 1 0 -0.603558 0.254308 -2.029617 31 6 0 -3.359219 -1.521543 0.189208 32 6 0 -3.710082 -2.310746 -0.936951 33 6 0 -5.043945 -2.708748 -1.098388 34 1 0 -5.306708 -3.306114 -1.972233 35 6 0 -6.047895 -2.351415 -0.195452 36 6 0 -5.687762 -1.563744 0.902665 37 1 0 -6.453390 -1.265804 1.620216 38 6 0 -4.370088 -1.147575 1.119174 39 6 0 -2.726399 -2.725933 -2.008092 40 1 0 -2.035541 -1.910429 -2.259013 41 6 0 -7.473090 -2.816121 -0.385270 42 1 0 -7.679619 -3.706826 0.227800 43 6 0 -4.081034 -0.297578 2.338305 44 1 0 -3.816400 0.731406 2.059097 45 6 0 -1.697199 0.929107 0.455227 46 6 0 -2.470937 1.653317 -0.490264 47 6 0 -2.484838 3.050605 -0.421349 48 1 0 -3.080207 3.599820 -1.152485 49 6 0 -1.756207 3.760493 0.537590 50 6 0 -0.991720 3.031370 1.449645 51 1 0 -0.405525 3.562748 2.198858 52 6 0 -0.954607 1.634166 1.437481 53 6 0 -3.294298 0.992843 -1.572867 54 1 0 -4.247392 0.617061 -1.177989 55 6 0 -1.789417 5.269999 0.570227 56 1 0 -1.302352 5.694680 -0.318985 57 6 0 -0.144053 0.923554 2.495025 58 1 0 0.597707 0.255391 2.044699 59 14 0 -0.001614 -2.260084 0.003651 60 1 0 -1.271438 5.658428 1.455879 61 1 0 -2.823275 5.642816 0.583761 62 1 0 -4.957284 -0.263465 2.997208 63 1 0 -3.228771 -0.699466 2.904136 64 1 0 -7.667733 -3.081334 -1.432258 65 1 0 -8.187823 -2.039068 -0.083072 66 1 0 -2.105185 -3.570507 -1.680315 67 1 0 -3.259888 -3.031457 -2.917186 68 1 0 -0.393494 1.645379 -3.115638 69 1 0 0.780614 0.297625 -3.121330 70 1 0 1.277745 5.655970 -1.459190 71 1 0 1.313386 5.695173 0.315509 72 1 0 3.521367 1.711524 2.369480 73 1 0 2.780074 0.133440 2.010067 74 1 0 0.382313 1.647733 3.128064 75 1 0 -0.792667 0.300792 3.128416 76 1 0 -3.512235 1.712122 -2.372186 77 1 0 -2.775291 0.132957 -2.008781 78 1 0 2.105412 -3.577545 1.671906 79 1 0 3.264031 -3.050191 2.910299 80 1 0 4.946946 -0.261006 -2.999279 81 1 0 3.217890 -0.693689 -2.900568 82 1 0 7.741970 -2.843752 1.442143 83 1 0 8.178949 -2.160032 -0.145220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1247185 0.0641584 0.0495794 Leave Link 202 at Mon Jul 4 13:30:10 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5237.2065767326 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1966576659 Hartrees. Nuclear repulsion after empirical dispersion term = 5237.0099190667 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 13:30:10 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.32D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0934785528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1078 1087 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 13:32:46 2016, MaxMem= 2147483648 cpu: 1243.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 13:32:47 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000145 -0.000063 0.000013 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58320869560 Leave Link 401 at Mon Jul 4 13:33:02 2016, MaxMem= 2147483648 cpu: 113.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93177455232 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93177455232 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 4.70D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=3.70D-03 OVMax= 4.15D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.54D-05 CP: 9.99D-01 E= -2369.93249668340 Delta-E= -0.000722131080 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93249668340 IErMin= 2 ErrMin= 5.87D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 4.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01 0.986D+00 Coeff: 0.137D-01 0.986D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.37D-03 DE=-7.22D-04 OVMax= 3.79D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 9.99D-01 1.00D+00 E= -2369.93244290578 Delta-E= 0.000053777613 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93249668340 IErMin= 2 ErrMin= 5.87D-05 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 6.88D-06 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: -0.170D-02 0.739D+00 0.263D+00 Coeff-En: 0.000D+00 0.820D+00 0.180D+00 Coeff: -0.706D-03 0.786D+00 0.215D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=8.89D-04 DE= 5.38D-05 OVMax= 2.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.93205831912 Delta-E= 0.000384586664 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93205831912 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 9.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=8.89D-04 DE= 3.85D-04 OVMax= 1.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.66D-05 CP: 1.00D+00 E= -2369.93206371159 Delta-E= -0.000005392470 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93206371159 IErMin= 2 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-06 BMatP= 9.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D+00 0.595D+00 Coeff: 0.405D+00 0.595D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=5.05D-04 DE=-5.39D-06 OVMax= 1.61D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.82D-06 CP: 1.00D+00 1.01D+00 E= -2369.93206374934 Delta-E= -0.000000037753 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93206374934 IErMin= 2 ErrMin= 3.79D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-06 BMatP= 5.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-01 0.486D+00 0.488D+00 Coeff: 0.258D-01 0.486D+00 0.488D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=3.21D-04 DE=-3.78D-08 OVMax= 1.27D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.03D+00 4.66D-01 E= -2369.93206913025 Delta-E= -0.000005380906 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93206913025 IErMin= 4 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 5.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-02 0.323D+00 0.369D+00 0.318D+00 Coeff: -0.957D-02 0.323D+00 0.369D+00 0.318D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.11D-04 DE=-5.38D-06 OVMax= 4.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 1.03D+00 5.40D-01 4.85D-01 E= -2369.93207013841 Delta-E= -0.000001008158 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93207013841 IErMin= 5 ErrMin= 9.14D-06 ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 8.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-02 0.183D+00 0.216D+00 0.227D+00 0.384D+00 Coeff: -0.866D-02 0.183D+00 0.216D+00 0.227D+00 0.384D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.51D-05 DE=-1.01D-06 OVMax= 8.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.03D+00 5.34D-01 4.98D-01 7.51D-01 E= -2369.93207018825 Delta-E= -0.000000049841 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93207018825 IErMin= 6 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.895D-01 0.108D+00 0.122D+00 0.273D+00 0.412D+00 Coeff: -0.481D-02 0.895D-01 0.108D+00 0.122D+00 0.273D+00 0.412D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=1.10D-05 DE=-4.98D-08 OVMax= 3.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.50D-08 CP: 1.00D+00 1.03D+00 5.34D-01 5.15D-01 7.55D-01 CP: 7.12D-01 E= -2369.93207019394 Delta-E= -0.000000005690 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93207019394 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.291D-01 0.358D-01 0.448D-01 0.124D+00 0.322D+00 Coeff-Com: 0.447D+00 Coeff: -0.177D-02 0.291D-01 0.358D-01 0.448D-01 0.124D+00 0.322D+00 Coeff: 0.447D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=2.63D-06 DE=-5.69D-09 OVMax= 1.41D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.03D+00 5.34D-01 5.12D-01 7.54D-01 CP: 7.82D-01 6.91D-01 E= -2369.93207019539 Delta-E= -0.000000001452 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93207019539 IErMin= 8 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-03 0.754D-02 0.963D-02 0.136D-01 0.466D-01 0.163D+00 Coeff-Com: 0.303D+00 0.457D+00 Coeff: -0.531D-03 0.754D-02 0.963D-02 0.136D-01 0.466D-01 0.163D+00 Coeff: 0.303D+00 0.457D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.41D-06 DE=-1.45D-09 OVMax= 4.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.48D-09 CP: 1.00D+00 1.03D+00 5.34D-01 5.12D-01 7.58D-01 CP: 7.76D-01 6.84D-01 6.19D-01 E= -2369.93207019547 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93207019547 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.225D-02 0.302D-02 0.488D-02 0.202D-01 0.816D-01 Coeff-Com: 0.170D+00 0.339D+00 0.379D+00 Coeff: -0.196D-03 0.225D-02 0.302D-02 0.488D-02 0.202D-01 0.816D-01 Coeff: 0.170D+00 0.339D+00 0.379D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=9.12D-07 DE=-7.64D-11 OVMax= 3.16D-06 SCF Done: E(RB97D) = -2369.93207020 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0032 KE= 2.362479263454D+03 PE=-1.603355368973D+04 EE= 6.064132437009D+03 Leave Link 502 at Mon Jul 4 13:36:54 2016, MaxMem= 2147483648 cpu: 1837.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 13:36:55 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 13:36:55 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 13:37:34 2016, MaxMem= 2147483648 cpu: 303.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.80127929D-03 8.66605920D-01 5.72892127D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000448788 0.000401055 0.000434711 2 15 -0.000421104 0.000282386 -0.000591172 3 6 0.000020779 -0.000133773 0.000221605 4 6 -0.000126097 0.000073026 0.000158235 5 6 -0.000075387 0.000007768 -0.000068683 6 1 -0.000012498 0.000047646 0.000061115 7 6 0.000206742 0.000077388 0.000015893 8 6 -0.000047499 -0.000070541 -0.000047257 9 1 0.000032710 -0.000022121 -0.000060797 10 6 0.000015663 -0.000254841 -0.000191587 11 6 0.000106378 -0.000196234 -0.000117157 12 1 -0.000035241 -0.000081238 -0.000018897 13 6 -0.000191630 -0.000090649 -0.000024532 14 1 0.000023054 0.000055881 -0.000007480 15 6 0.000115943 0.000110411 0.000101221 16 1 -0.000007805 -0.000062449 -0.000012757 17 6 0.000311429 -0.000118261 -0.000065417 18 6 0.000305701 -0.000052800 0.000031051 19 6 -0.000066510 0.000122939 -0.000117598 20 1 0.000005916 0.000006224 0.000079771 21 6 0.000214890 -0.000170932 -0.000046623 22 6 0.000090506 0.000135930 -0.000101635 23 1 -0.000033419 0.000000263 0.000011419 24 6 0.000149489 0.000098124 -0.000244380 25 6 -0.000160060 -0.000096817 -0.000216457 26 1 -0.000002411 -0.000017509 -0.000044030 27 6 0.000103139 0.000269583 -0.000134634 28 1 0.000047002 -0.000000482 0.000042662 29 6 -0.000211561 -0.000122354 0.000264832 30 1 -0.000028412 0.000009766 -0.000073623 31 6 -0.000013984 -0.000240067 -0.000194298 32 6 0.000177750 -0.000001964 -0.000177698 33 6 0.000048001 0.000002053 0.000066309 34 1 0.000009973 0.000022022 -0.000067908 35 6 -0.000183928 0.000092641 -0.000094616 36 6 0.000070104 -0.000036133 0.000109928 37 1 -0.000028830 0.000002708 0.000071460 38 6 -0.000074591 -0.000205826 0.000274060 39 6 -0.000153497 -0.000151251 0.000149775 40 1 0.000018557 -0.000167994 0.000061464 41 6 0.000195026 -0.000075524 0.000019037 42 1 -0.000038797 0.000039186 0.000038215 43 6 -0.000141768 0.000079692 -0.000124524 44 1 -0.000024398 -0.000026972 0.000042232 45 6 -0.000198805 -0.000087383 0.000041977 46 6 -0.000235098 -0.000015538 -0.000056369 47 6 0.000073902 0.000147945 0.000080574 48 1 -0.000005883 -0.000018590 -0.000078537 49 6 -0.000211563 -0.000137001 0.000105674 50 6 -0.000098775 0.000175032 0.000050219 51 1 0.000034846 0.000000002 -0.000010802 52 6 -0.000107575 0.000174285 0.000212653 53 6 0.000149690 -0.000021623 0.000239605 54 1 -0.000013342 0.000002858 0.000037925 55 6 -0.000096344 0.000303201 0.000042856 56 1 -0.000261478 0.000023008 0.000241211 57 6 0.000126266 -0.000199192 -0.000164158 58 1 -0.000065918 0.000030144 0.000129994 59 14 -0.000004611 -0.000206516 0.000077778 60 1 -0.000001717 0.000016196 0.000021268 61 1 -0.000048035 -0.000013149 -0.000039451 62 1 -0.000076840 0.000015721 0.000034732 63 1 -0.000014142 0.000015354 0.000040469 64 1 -0.000004816 0.000017497 -0.000038004 65 1 -0.000047008 -0.000030177 0.000020695 66 1 0.000051720 0.000059729 0.000074256 67 1 -0.000013151 0.000014790 -0.000070157 68 1 -0.000006563 -0.000028454 -0.000004073 69 1 0.000075497 -0.000002217 0.000005407 70 1 0.000002253 0.000008445 -0.000023752 71 1 0.000259556 -0.000071720 -0.000235943 72 1 0.000043689 -0.000024618 0.000072262 73 1 -0.000019714 0.000094281 -0.000093451 74 1 0.000007370 -0.000015214 -0.000008905 75 1 -0.000101645 0.000008149 0.000016494 76 1 -0.000047907 -0.000043770 -0.000059452 77 1 0.000115130 0.000229417 0.000019229 78 1 -0.000056023 0.000033150 -0.000088807 79 1 0.000009808 0.000029930 0.000059646 80 1 0.000074595 -0.000017408 -0.000037643 81 1 0.000021855 0.000003057 -0.000040220 82 1 0.000021899 0.000013733 0.000046938 83 1 0.000030765 -0.000023315 -0.000033376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591172 RMS 0.000128294 Leave Link 716 at Mon Jul 4 13:37:34 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014212148 RMS 0.000928861 Search for a local minimum. Step number 20 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92886D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 DE= -5.28D-05 DEPred=-7.38D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4090D-02 3.2917D-01 Trust test= 7.17D-01 RLast= 1.10D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00316 0.00459 0.00469 0.00473 0.00482 Eigenvalues --- 0.00491 0.00492 0.00499 0.00505 0.00512 Eigenvalues --- 0.00515 0.00526 0.00781 0.01055 0.01241 Eigenvalues --- 0.01277 0.01281 0.01299 0.01310 0.01338 Eigenvalues --- 0.01353 0.01366 0.01386 0.01389 0.01404 Eigenvalues --- 0.01447 0.01481 0.01498 0.01520 0.01557 Eigenvalues --- 0.01703 0.01769 0.01811 0.01830 0.01858 Eigenvalues --- 0.01940 0.01957 0.01966 0.01974 0.02038 Eigenvalues --- 0.02040 0.02048 0.02049 0.02050 0.02051 Eigenvalues --- 0.02058 0.02058 0.02075 0.02084 0.02098 Eigenvalues --- 0.02238 0.02928 0.03342 0.06786 0.06959 Eigenvalues --- 0.07008 0.07008 0.07009 0.07017 0.07029 Eigenvalues --- 0.07033 0.07042 0.07052 0.07062 0.07070 Eigenvalues --- 0.07077 0.07084 0.07087 0.07093 0.07100 Eigenvalues --- 0.07111 0.07115 0.07116 0.07126 0.07140 Eigenvalues --- 0.07149 0.07197 0.09212 0.12244 0.14646 Eigenvalues --- 0.15599 0.15877 0.15977 0.15989 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16013 0.16037 0.16053 Eigenvalues --- 0.16093 0.16145 0.16818 0.18518 0.19504 Eigenvalues --- 0.19833 0.20818 0.22404 0.23206 0.23439 Eigenvalues --- 0.23449 0.23473 0.23476 0.23480 0.23483 Eigenvalues --- 0.23491 0.23752 0.23811 0.23895 0.23963 Eigenvalues --- 0.24554 0.24615 0.24790 0.24976 0.24985 Eigenvalues --- 0.24988 0.24989 0.24991 0.24994 0.24995 Eigenvalues --- 0.24997 0.24997 0.24998 0.24998 0.25050 Eigenvalues --- 0.25639 0.26393 0.28256 0.28461 0.29567 Eigenvalues --- 0.30002 0.30063 0.30069 0.30161 0.30198 Eigenvalues --- 0.30293 0.30347 0.30365 0.30391 0.30515 Eigenvalues --- 0.31707 0.32111 0.32371 0.32934 0.33211 Eigenvalues --- 0.33222 0.33234 0.33248 0.33303 0.33320 Eigenvalues --- 0.33350 0.33365 0.33368 0.33411 0.33420 Eigenvalues --- 0.33422 0.33425 0.33429 0.33450 0.33459 Eigenvalues --- 0.33462 0.33464 0.33464 0.33466 0.33474 Eigenvalues --- 0.33497 0.33499 0.33524 0.33527 0.33551 Eigenvalues --- 0.33597 0.33608 0.33621 0.33723 0.33750 Eigenvalues --- 0.33894 0.34434 0.34463 0.34502 0.34532 Eigenvalues --- 0.34541 0.34553 0.34619 0.34732 0.35049 Eigenvalues --- 0.35993 0.36978 0.39202 0.39486 0.40105 Eigenvalues --- 0.40216 0.40543 0.41149 0.41348 0.42264 Eigenvalues --- 0.42776 0.43090 0.43115 0.43739 0.44189 Eigenvalues --- 0.44431 0.44650 0.44750 0.44835 0.45169 Eigenvalues --- 0.45213 0.45232 0.45240 0.45505 0.45529 Eigenvalues --- 0.46419 0.64846 17.66504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.00158318D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 9.50D-05 SmlDif= 1.00D-05 RMS Error= 0.3849614822D-03 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.77517 0.17751 0.04733 Iteration 1 RMS(Cart)= 0.01150709 RMS(Int)= 0.00001940 Iteration 2 RMS(Cart)= 0.00005350 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ITry= 1 IFail=0 DXMaxC= 5.72D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46294 0.00006 0.00027 -0.00007 0.00021 3.46315 R2 3.46211 0.00023 0.00022 -0.00033 -0.00011 3.46200 R3 4.17265 -0.00131 0.00039 -0.00097 -0.00058 4.17207 R4 3.46306 0.00003 0.00027 -0.00019 0.00008 3.46314 R5 3.46214 0.00040 0.00025 -0.00000 0.00025 3.46239 R6 4.17347 -0.00127 0.00038 -0.00084 -0.00046 4.17301 R7 2.68406 0.00020 -0.00028 0.00117 0.00089 2.68495 R8 2.68796 -0.00036 -0.00015 0.00005 -0.00010 2.68787 R9 2.64595 0.00005 -0.00002 0.00009 0.00007 2.64601 R10 2.85805 0.00020 -0.00022 0.00069 0.00046 2.85851 R11 2.06119 -0.00007 -0.00000 -0.00011 -0.00011 2.06108 R12 2.64164 -0.00011 0.00001 -0.00025 -0.00025 2.64139 R13 2.64071 -0.00015 -0.00002 -0.00023 -0.00025 2.64046 R14 2.85543 0.00012 -0.00037 0.00078 0.00041 2.85584 R15 2.06110 -0.00007 0.00001 -0.00012 -0.00011 2.06099 R16 2.64522 -0.00003 -0.00006 0.00006 -0.00000 2.64522 R17 2.86104 0.00007 -0.00015 0.00016 0.00000 2.86104 R18 2.07464 -0.00007 -0.00011 -0.00001 -0.00012 2.07452 R19 2.07580 -0.00009 -0.00011 0.00006 -0.00005 2.07574 R20 2.07384 -0.00006 -0.00018 0.00024 0.00007 2.07391 R21 2.08036 -0.00005 -0.00013 0.00017 0.00005 2.08041 R22 2.07525 -0.00005 -0.00013 0.00016 0.00003 2.07528 R23 2.07393 -0.00005 -0.00014 0.00019 0.00005 2.07398 R24 2.07599 -0.00005 -0.00009 -0.00009 -0.00018 2.07581 R25 2.07279 -0.00008 -0.00015 0.00014 -0.00001 2.07278 R26 2.07701 -0.00001 -0.00011 0.00023 0.00012 2.07713 R27 2.68386 0.00022 -0.00013 0.00033 0.00020 2.68406 R28 2.68128 0.00004 -0.00046 0.00097 0.00051 2.68179 R29 2.64382 0.00020 0.00001 0.00033 0.00034 2.64416 R30 2.85715 0.00028 -0.00013 0.00079 0.00066 2.85781 R31 2.06202 -0.00006 -0.00001 -0.00009 -0.00010 2.06192 R32 2.64185 0.00003 0.00012 0.00001 0.00013 2.64198 R33 2.63745 -0.00003 0.00002 -0.00008 -0.00006 2.63740 R34 2.85392 0.00026 -0.00030 0.00093 0.00064 2.85455 R35 2.05911 -0.00001 0.00008 -0.00004 0.00003 2.05915 R36 2.64136 0.00017 0.00001 0.00020 0.00021 2.64157 R37 2.85355 0.00012 -0.00019 0.00060 0.00041 2.85396 R38 2.07484 -0.00001 -0.00014 0.00050 0.00036 2.07521 R39 2.07333 -0.00008 -0.00020 0.00025 0.00004 2.07337 R40 2.06907 -0.00007 -0.00009 -0.00021 -0.00030 2.06877 R41 2.07700 -0.00005 -0.00013 0.00020 0.00007 2.07707 R42 2.07316 -0.00001 -0.00010 0.00023 0.00013 2.07329 R43 2.07723 0.00031 -0.00014 0.00017 0.00003 2.07725 R44 2.06953 -0.00001 -0.00029 0.00062 0.00032 2.06986 R45 2.07201 -0.00003 -0.00014 0.00029 0.00015 2.07216 R46 2.07844 -0.00004 -0.00010 0.00005 -0.00005 2.07839 R47 2.68193 0.00022 -0.00028 0.00118 0.00090 2.68283 R48 2.69015 -0.00046 -0.00015 -0.00013 -0.00028 2.68987 R49 2.64808 0.00004 -0.00002 0.00005 0.00004 2.64812 R50 2.85802 0.00025 -0.00022 0.00078 0.00056 2.85859 R51 2.06101 -0.00007 0.00000 -0.00010 -0.00010 2.06091 R52 2.63947 -0.00008 -0.00001 -0.00016 -0.00017 2.63930 R53 2.64290 -0.00016 -0.00001 -0.00028 -0.00028 2.64262 R54 2.85540 0.00012 -0.00037 0.00078 0.00041 2.85581 R55 2.06130 -0.00007 0.00001 -0.00012 -0.00011 2.06119 R56 2.64314 -0.00000 -0.00006 0.00010 0.00004 2.64318 R57 2.86113 0.00008 -0.00015 0.00018 0.00003 2.86115 R58 2.07465 -0.00014 -0.00012 -0.00011 -0.00023 2.07442 R59 2.07582 -0.00009 -0.00012 0.00007 -0.00005 2.07577 R60 2.07389 -0.00007 -0.00018 0.00023 0.00006 2.07395 R61 2.08030 -0.00006 -0.00013 0.00018 0.00005 2.08035 R62 2.07389 -0.00004 -0.00014 0.00020 0.00006 2.07395 R63 2.07524 -0.00006 -0.00013 0.00015 0.00002 2.07527 R64 2.07594 -0.00002 -0.00008 -0.00004 -0.00012 2.07583 R65 2.07279 -0.00008 -0.00015 0.00014 -0.00002 2.07277 R66 2.07701 -0.00001 -0.00012 0.00023 0.00012 2.07712 R67 2.68388 0.00039 -0.00010 0.00046 0.00037 2.68424 R68 2.68140 0.00006 -0.00047 0.00093 0.00046 2.68186 R69 2.64383 0.00021 0.00001 0.00035 0.00036 2.64419 R70 2.85729 0.00024 -0.00014 0.00068 0.00053 2.85782 R71 2.06202 -0.00006 -0.00001 -0.00009 -0.00010 2.06192 R72 2.64184 -0.00000 0.00011 -0.00001 0.00010 2.64194 R73 2.63744 -0.00008 0.00002 -0.00013 -0.00012 2.63733 R74 2.85391 0.00025 -0.00030 0.00092 0.00063 2.85454 R75 2.05911 -0.00001 0.00008 -0.00004 0.00003 2.05915 R76 2.64136 0.00016 0.00001 0.00019 0.00020 2.64156 R77 2.85365 0.00014 -0.00018 0.00051 0.00033 2.85398 R78 2.07485 -0.00002 -0.00015 0.00048 0.00034 2.07519 R79 2.07334 -0.00008 -0.00020 0.00025 0.00005 2.07339 R80 2.06905 -0.00021 -0.00011 -0.00031 -0.00042 2.06863 R81 2.07722 0.00031 -0.00014 0.00017 0.00003 2.07725 R82 2.07316 -0.00001 -0.00010 0.00023 0.00013 2.07329 R83 2.07701 -0.00005 -0.00013 0.00020 0.00007 2.07708 R84 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0.00328 3.13146 D86 -0.01630 0.00035 0.00035 0.00072 0.00107 -0.01523 D87 -0.00235 0.00020 0.00041 -0.00034 0.00008 -0.00227 D88 3.13636 0.00048 -0.00092 -0.00122 -0.00214 3.13422 D89 0.90751 0.00005 -0.00205 0.00649 0.00444 0.91195 D90 3.01390 0.00010 -0.00192 0.00613 0.00421 3.01811 D91 -1.17306 0.00001 -0.00185 0.00622 0.00438 -1.16868 D92 -2.24545 -0.00009 -0.00075 0.00848 0.00773 -2.23772 D93 -0.13907 -0.00003 -0.00062 0.00813 0.00751 -0.13156 D94 1.95716 -0.00012 -0.00055 0.00822 0.00767 1.96483 D95 0.01894 -0.00006 0.00072 0.00142 0.00214 0.02109 D96 -3.10105 -0.00028 0.00169 0.00331 0.00500 -3.09604 D97 -3.12552 0.00022 -0.00060 0.00055 -0.00005 -3.12557 D98 0.03768 -0.00000 0.00037 0.00244 0.00281 0.04048 D99 0.99753 -0.00011 -0.00505 0.01051 0.00546 1.00299 D100 3.10014 -0.00014 -0.00470 0.01052 0.00582 3.10596 D101 -1.07431 -0.00009 -0.00469 0.01074 0.00605 -1.06826 D102 -2.16631 0.00012 -0.00605 0.00857 0.00253 -2.16379 D103 -0.06371 0.00009 -0.00570 0.00858 0.00288 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0.00224 -1.79494 D122 0.29647 0.00002 0.00099 0.00062 0.00161 0.29809 D123 0.00269 -0.00000 -0.00002 -0.00041 -0.00043 0.00226 D124 -3.12344 0.00001 0.00008 0.00047 0.00055 -3.12290 D125 -3.12070 -0.00004 -0.00045 -0.00076 -0.00121 -3.12191 D126 0.03635 -0.00002 -0.00036 0.00012 -0.00024 0.03612 D127 3.13570 -0.00000 0.00026 0.00016 0.00042 3.13613 D128 -0.01224 0.00001 0.00032 0.00017 0.00049 -0.01175 D129 -0.02131 -0.00002 0.00017 -0.00072 -0.00055 -0.02187 D130 3.11394 -0.00001 0.00022 -0.00071 -0.00049 3.11345 D131 1.70067 -0.00003 0.00053 -0.00399 -0.00346 1.69721 D132 -0.38767 -0.00002 0.00053 -0.00389 -0.00336 -0.39104 D133 -2.50103 -0.00002 0.00043 -0.00370 -0.00328 -2.50430 D134 -1.42497 -0.00001 0.00063 -0.00309 -0.00245 -1.42743 D135 2.76986 -0.00000 0.00064 -0.00299 -0.00235 2.76751 D136 0.65651 0.00000 0.00054 -0.00280 -0.00227 0.65424 D137 0.01181 0.00002 -0.00006 0.00067 0.00061 0.01242 D138 -3.14079 -0.00003 0.00047 -0.00010 0.00037 -3.14042 D139 -3.13608 0.00003 -0.00000 0.00067 0.00067 -3.13540 D140 -0.00549 -0.00001 0.00052 -0.00009 0.00043 -0.00506 D141 1.19393 -0.00005 0.00106 0.00233 0.00338 1.19731 D142 -2.98407 -0.00002 0.00096 0.00268 0.00364 -2.98044 D143 -0.87850 0.00001 0.00101 0.00278 0.00379 -0.87471 D144 -1.93628 -0.00000 0.00052 0.00311 0.00362 -1.93265 D145 0.16891 0.00002 0.00042 0.00345 0.00387 0.17278 D146 2.27448 0.00005 0.00047 0.00356 0.00403 2.27851 D147 3.08796 0.00119 0.00000 0.00035 0.00035 3.08831 D148 -0.04762 0.00091 0.00119 0.00137 0.00256 -0.04506 D149 -0.00601 0.00014 0.00140 -0.00052 0.00088 -0.00513 D150 -3.14159 -0.00013 0.00259 0.00051 0.00310 -3.13849 D151 -3.10411 -0.00118 -0.00016 -0.00216 -0.00233 -3.10643 D152 0.01407 -0.00085 -0.00101 -0.00333 -0.00435 0.00973 D153 -0.00775 -0.00016 -0.00146 -0.00132 -0.00278 -0.01053 D154 3.11043 0.00017 -0.00231 -0.00249 -0.00480 3.10563 D155 3.13960 -0.00020 0.00023 0.00056 0.00079 3.14039 D156 0.00928 0.00012 -0.00049 0.00235 0.00186 0.01114 D157 -0.00766 0.00006 -0.00089 -0.00040 -0.00129 -0.00895 D158 -3.13799 0.00038 -0.00161 0.00139 -0.00022 -3.13821 D159 1.38730 0.00014 -0.00190 0.00087 -0.00103 1.38627 D160 -2.79890 0.00012 -0.00186 0.00023 -0.00163 -2.80053 D161 -0.69152 0.00004 -0.00170 -0.00010 -0.00179 -0.69332 D162 -1.74834 -0.00013 -0.00072 0.00188 0.00116 -1.74718 D163 0.34864 -0.00015 -0.00068 0.00124 0.00056 0.34921 D164 2.45602 -0.00023 -0.00052 0.00091 0.00040 2.45642 D165 0.00150 -0.00036 -0.00037 -0.00223 -0.00260 -0.00110 D166 3.13250 -0.00051 0.00080 -0.00084 -0.00003 3.13247 D167 -3.12873 -0.00004 -0.00109 -0.00043 -0.00152 -3.13025 D168 0.00227 -0.00018 0.00008 0.00097 0.00104 0.00331 D169 3.12866 0.00003 0.00155 0.00103 0.00258 3.13124 D170 -0.01603 0.00034 0.00030 0.00029 0.00060 -0.01544 D171 -0.00228 0.00017 0.00038 -0.00038 0.00000 -0.00228 D172 3.13622 0.00049 -0.00088 -0.00111 -0.00199 3.13423 D173 -1.17256 0.00002 -0.00181 0.00669 0.00488 -1.16768 D174 3.01437 0.00011 -0.00189 0.00659 0.00470 3.01908 D175 0.90801 0.00006 -0.00202 0.00695 0.00494 0.91294 D176 1.95808 -0.00013 -0.00061 0.00813 0.00753 1.96561 D177 -0.13817 -0.00004 -0.00068 0.00804 0.00736 -0.13081 D178 -2.24454 -0.00009 -0.00081 0.00840 0.00759 -2.23695 D179 0.01921 -0.00008 0.00061 0.00145 0.00206 0.02127 D180 -3.09981 -0.00040 0.00144 0.00258 0.00402 -3.09579 D181 -3.12546 0.00023 -0.00063 0.00072 0.00009 -3.12538 D182 0.03871 -0.00009 0.00019 0.00185 0.00204 0.04075 D183 1.00023 -0.00012 -0.00527 0.01081 0.00554 1.00577 D184 3.10298 -0.00018 -0.00492 0.01086 0.00594 3.10893 D185 -1.07171 -0.00011 -0.00490 0.01123 0.00632 -1.06538 D186 -2.16462 0.00021 -0.00612 0.00966 0.00354 -2.16108 D187 -0.06187 0.00015 -0.00577 0.00971 0.00394 -0.05793 D188 2.04663 0.00022 -0.00575 0.01008 0.00432 2.05095 Item Value Threshold Converged? Maximum Force 0.014212 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.057156 0.001800 NO RMS Displacement 0.011502 0.001200 NO Predicted change in Energy=-3.152312D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 13:37:36 2016, MaxMem= 2147483648 cpu: 16.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.95D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.664233 -0.901905 -0.504699 2 15 0 -1.665960 -0.900028 0.506376 3 6 0 3.358673 -1.523070 -0.186090 4 6 0 3.716660 -2.311342 0.940494 5 6 0 5.050581 -2.707834 1.095531 6 1 0 5.318233 -3.302809 1.969572 7 6 0 6.049675 -2.352028 0.185061 8 6 0 5.683296 -1.568217 -0.912104 9 1 0 6.445187 -1.272660 -1.634350 10 6 0 4.363351 -1.152237 -1.122150 11 6 0 2.739072 -2.726566 2.017551 12 1 0 2.053023 -1.909566 2.276364 13 6 0 7.474556 -2.819444 0.372430 14 1 0 7.607894 -3.838123 -0.023177 15 6 0 4.067535 -0.306626 -2.342653 16 1 0 3.813473 0.725634 -2.066014 17 6 0 1.696537 0.928955 -0.448320 18 6 0 2.473166 1.654992 0.493537 19 6 0 2.486410 3.052362 0.422642 20 1 0 3.084673 3.602869 1.150359 21 6 0 1.752639 3.760709 -0.533619 22 6 0 0.986204 3.030148 -1.442848 23 1 0 0.398170 3.560298 -2.191514 24 6 0 0.951402 1.632783 -1.429835 25 6 0 3.303505 0.996603 1.572460 26 1 0 4.256365 0.624632 1.172920 27 6 0 1.785241 5.270510 -0.568840 28 1 0 2.818926 5.643402 -0.592366 29 6 0 0.142425 0.919948 -2.487323 30 1 0 -0.598792 0.251577 -2.036094 31 6 0 -3.359565 -1.522994 0.186846 32 6 0 -3.713303 -2.323896 -0.930720 33 6 0 -5.047765 -2.722677 -1.085308 34 1 0 -5.312830 -3.328938 -1.952237 35 6 0 -6.049418 -2.356022 -0.183693 36 6 0 -5.686666 -1.558462 0.906201 37 1 0 -6.450600 -1.253623 1.622568 38 6 0 -4.368258 -1.140943 1.115662 39 6 0 -2.733015 -2.753621 -1.999661 40 1 0 -2.040495 -1.943207 -2.261720 41 6 0 -7.475289 -2.822491 -0.365665 42 1 0 -7.679427 -3.709083 0.254178 43 6 0 -4.075176 -0.280193 2.326274 44 1 0 -3.814320 0.746890 2.036940 45 6 0 -1.696666 0.930942 0.446223 46 6 0 -2.470987 1.657304 -0.497429 47 6 0 -2.482978 3.054733 -0.427186 48 1 0 -3.079307 3.605465 -1.156318 49 6 0 -1.750217 3.762952 0.529913 50 6 0 -0.985951 3.032193 1.440749 51 1 0 -0.398536 3.562194 2.190008 52 6 0 -0.952576 1.634791 1.428566 53 6 0 -3.299661 0.999993 -1.578298 54 1 0 -4.252531 0.626373 -1.180348 55 6 0 -1.781406 5.272799 0.564108 56 1 0 -1.301236 5.697775 -0.328724 57 6 0 -0.146230 0.921766 2.487949 58 1 0 0.597048 0.254372 2.038517 59 14 0 -0.000995 -2.260084 0.001851 60 1 0 -1.255791 5.659931 1.445904 61 1 0 -2.814759 5.646687 0.586578 62 1 0 -4.948129 -0.242736 2.989346 63 1 0 -3.218891 -0.675550 2.890753 64 1 0 -7.673236 -3.094972 -1.410198 65 1 0 -8.189253 -2.043516 -0.066571 66 1 0 -2.113675 -3.596572 -1.664335 67 1 0 -3.269993 -3.067634 -2.903832 68 1 0 -0.384213 1.642670 -3.121928 69 1 0 0.791937 0.296599 -3.119152 70 1 0 1.259279 5.657544 -1.450474 71 1 0 1.306173 5.696561 0.324073 72 1 0 3.522325 1.716447 2.371050 73 1 0 2.789930 0.134754 2.010555 74 1 0 0.377665 1.644402 3.124940 75 1 0 -0.797207 0.297260 3.117104 76 1 0 -3.518483 1.721240 -2.375632 77 1 0 -2.784931 0.139674 -2.017858 78 1 0 2.112732 -3.568059 1.691742 79 1 0 3.278446 -3.036778 2.921584 80 1 0 4.936875 -0.282613 -3.011074 81 1 0 3.206116 -0.705403 -2.896824 82 1 0 7.747092 -2.844051 1.435982 83 1 0 8.180118 -2.164108 -0.154097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246069 0.0641703 0.0495458 Leave Link 202 at Mon Jul 4 13:37:36 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5236.8592105399 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1966579962 Hartrees. Nuclear repulsion after empirical dispersion term = 5236.6625525437 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 13:37:36 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.34D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0941227915 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1074 1084 1085 1091 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 13:40:17 2016, MaxMem= 2147483648 cpu: 1281.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 13:40:18 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000826 -0.000234 -0.000090 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58299681702 Leave Link 401 at Mon Jul 4 13:40:32 2016, MaxMem= 2147483648 cpu: 111.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93210114538 DIIS: error= 4.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93210114538 IErMin= 1 ErrMin= 4.49D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=3.79D-03 OVMax= 3.38D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.20D-05 CP: 1.00D+00 E= -2369.93249391242 Delta-E= -0.000392767044 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93249391242 IErMin= 2 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01 0.990D+00 Coeff: 0.103D-01 0.990D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=6.45D-04 DE=-3.93D-04 OVMax= 2.13D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93206280337 Delta-E= 0.000431109057 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93206280337 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=6.45D-04 DE= 4.31D-04 OVMax= 6.46D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.06D-05 CP: 1.00D+00 E= -2369.93191680986 Delta-E= 0.000145993504 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93206280337 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 2.31D-05 IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01 Coeff-Com: 0.729D+00 0.271D+00 Coeff-En: 0.814D+00 0.186D+00 Coeff: 0.785D+00 0.215D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.47D-03 DE= 1.46D-04 OVMax= 4.71D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.68D-06 CP: 1.00D+00 9.18D-01 E= -2369.93208886837 Delta-E= -0.000172058511 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93208886837 IErMin= 3 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D+00 0.947D-02 0.752D+00 Coeff: 0.239D+00 0.947D-02 0.752D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=3.20D-04 DE=-1.72D-04 OVMax= 1.19D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 9.27D-01 1.09D+00 E= -2369.93208577907 Delta-E= 0.000003089302 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93208886837 IErMin= 3 ErrMin= 4.00D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 3.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-01-0.651D-01 0.683D+00 0.364D+00 Coeff: 0.178D-01-0.651D-01 0.683D+00 0.364D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=3.02D-04 DE= 3.09D-06 OVMax= 1.12D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 9.31D-01 1.14D+00 3.95D-01 E= -2369.93209221666 Delta-E= -0.000006437584 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93209221666 IErMin= 5 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 3.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-02-0.476D-01 0.427D+00 0.263D+00 0.365D+00 Coeff: -0.793D-02-0.476D-01 0.427D+00 0.263D+00 0.365D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=4.92D-05 DE=-6.44D-06 OVMax= 2.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 9.32D-01 1.14D+00 4.35D-01 6.06D-01 E= -2369.93209260001 Delta-E= -0.000000383350 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93209260001 IErMin= 6 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-02-0.279D-01 0.243D+00 0.155D+00 0.255D+00 0.382D+00 Coeff: -0.698D-02-0.279D-01 0.243D+00 0.155D+00 0.255D+00 0.382D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.01D-05 DE=-3.83D-07 OVMax= 5.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 9.33D-01 1.14D+00 4.29D-01 6.24D-01 CP: 7.56D-01 E= -2369.93209262703 Delta-E= -0.000000027027 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93209262703 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02-0.124D-01 0.107D+00 0.699D-01 0.124D+00 0.262D+00 Coeff-Com: 0.452D+00 Coeff: -0.351D-02-0.124D-01 0.107D+00 0.699D-01 0.124D+00 0.262D+00 Coeff: 0.452D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=4.62D-06 DE=-2.70D-08 OVMax= 1.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 1.00D+00 9.33D-01 1.14D+00 4.32D-01 6.17D-01 CP: 7.88D-01 7.49D-01 E= -2369.93209262926 Delta-E= -0.000000002227 Rises=F Damp=F DIIS: error= 8.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93209262926 IErMin= 8 ErrMin= 8.59D-07 ErrMax= 8.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02-0.454D-02 0.390D-01 0.260D-01 0.495D-01 0.130D+00 Coeff-Com: 0.336D+00 0.426D+00 Coeff: -0.139D-02-0.454D-02 0.390D-01 0.260D-01 0.495D-01 0.130D+00 Coeff: 0.336D+00 0.426D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.60D-06 DE=-2.23D-09 OVMax= 7.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 9.33D-01 1.14D+00 4.32D-01 6.20D-01 CP: 7.86D-01 7.94D-01 5.75D-01 E= -2369.93209262972 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93209262972 IErMin= 9 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 5.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-03-0.117D-02 0.984D-02 0.687D-02 0.152D-01 0.528D-01 Coeff-Com: 0.182D+00 0.347D+00 0.387D+00 Coeff: -0.402D-03-0.117D-02 0.984D-02 0.687D-02 0.152D-01 0.528D-01 Coeff: 0.182D+00 0.347D+00 0.387D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.14D-06 DE=-4.61D-10 OVMax= 3.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.50D-09 CP: 1.00D+00 9.33D-01 1.14D+00 4.32D-01 6.22D-01 CP: 7.85D-01 7.90D-01 6.42D-01 5.32D-01 E= -2369.93209263003 Delta-E= -0.000000000308 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93209263003 IErMin=10 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03-0.269D-03 0.213D-02 0.160D-02 0.450D-02 0.205D-01 Coeff-Com: 0.837D-01 0.189D+00 0.269D+00 0.429D+00 Coeff: -0.117D-03-0.269D-03 0.213D-02 0.160D-02 0.450D-02 0.205D-01 Coeff: 0.837D-01 0.189D+00 0.269D+00 0.429D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=2.60D-07 DE=-3.08D-10 OVMax= 8.91D-07 SCF Done: E(RB97D) = -2369.93209263 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0032 KE= 2.362467894135D+03 PE=-1.603285150260D+04 EE= 6.063788963291D+03 Leave Link 502 at Mon Jul 4 13:44:32 2016, MaxMem= 2147483648 cpu: 1895.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 13:44:33 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 13:44:33 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 13:45:11 2016, MaxMem= 2147483648 cpu: 302.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 2.86572137D-03 8.65642843D-01 5.27243764D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000374495 0.000387838 0.000230518 2 15 -0.000369138 0.000220839 -0.000245694 3 6 -0.000066648 -0.000451633 0.000069480 4 6 -0.000106332 0.000152516 0.000149040 5 6 -0.000010165 0.000070941 0.000024261 6 1 -0.000004546 0.000028527 0.000041074 7 6 -0.000022423 0.000003320 0.000040103 8 6 -0.000003887 -0.000025971 -0.000072737 9 1 0.000023028 -0.000001068 -0.000027312 10 6 0.000072614 -0.000253243 -0.000117818 11 6 0.000228907 -0.000042872 0.000052892 12 1 0.000057112 -0.000098097 0.000085635 13 6 -0.000119344 -0.000046278 -0.000029164 14 1 0.000021602 0.000071537 -0.000020780 15 6 0.000104928 0.000048758 0.000116327 16 1 0.000068376 0.000035069 -0.000040254 17 6 0.000119225 0.000055966 0.000057662 18 6 0.000070902 -0.000019413 0.000077586 19 6 0.000164938 0.000040526 -0.000091953 20 1 -0.000010616 -0.000005956 0.000048266 21 6 0.000071791 -0.000011374 0.000029515 22 6 -0.000060066 0.000008414 -0.000022274 23 1 -0.000025071 -0.000042242 -0.000017569 24 6 0.000009028 0.000034565 -0.000063656 25 6 -0.000089970 0.000023046 -0.000147715 26 1 0.000098030 -0.000017725 -0.000057847 27 6 0.000126263 0.000135092 -0.000162589 28 1 0.000054365 -0.000014299 0.000041947 29 6 -0.000015182 -0.000137589 0.000068301 30 1 0.000062754 0.000034110 -0.000017361 31 6 0.000007611 -0.000210432 0.000119673 32 6 0.000058904 0.000100830 -0.000109391 33 6 -0.000000030 0.000039441 -0.000066429 34 1 0.000000392 0.000017682 -0.000044747 35 6 0.000034367 0.000008177 -0.000049779 36 6 -0.000004996 -0.000009291 0.000066189 37 1 -0.000026767 -0.000003508 0.000021828 38 6 -0.000017820 -0.000034556 0.000150052 39 6 -0.000139234 0.000002847 0.000034493 40 1 -0.000009948 0.000103244 -0.000075148 41 6 0.000128158 -0.000037294 0.000015844 42 1 -0.000035611 0.000060060 0.000042943 43 6 0.000010974 0.000018749 -0.000137563 44 1 0.000019990 -0.000033559 -0.000011700 45 6 -0.000168613 0.000078353 -0.000009686 46 6 -0.000158519 -0.000064836 -0.000035801 47 6 -0.000162651 0.000071878 0.000063453 48 1 0.000010330 -0.000024677 -0.000047530 49 6 -0.000078168 -0.000002519 -0.000025994 50 6 0.000045516 0.000001541 0.000016855 51 1 0.000027878 -0.000039693 0.000030252 52 6 -0.000048304 0.000029541 0.000072932 53 6 0.000174384 -0.000051988 0.000042001 54 1 -0.000082503 -0.000022947 0.000044543 55 6 -0.000112172 0.000188747 0.000102895 56 1 -0.000225351 0.000002428 0.000210191 57 6 -0.000029439 -0.000124115 -0.000036370 58 1 -0.000075681 0.000080109 -0.000000349 59 14 -0.000117460 -0.000256341 -0.000084006 60 1 0.000010499 -0.000014370 0.000066922 61 1 -0.000056097 -0.000024313 -0.000033944 62 1 -0.000068141 0.000001013 0.000040362 63 1 0.000064050 0.000031782 0.000008663 64 1 -0.000007811 0.000015327 -0.000051975 65 1 -0.000052119 -0.000046031 0.000020062 66 1 0.000019018 0.000064299 0.000013111 67 1 -0.000041834 0.000015596 -0.000080500 68 1 -0.000015360 -0.000051487 -0.000039622 69 1 0.000059557 0.000032206 -0.000042674 70 1 -0.000012081 -0.000033314 -0.000057256 71 1 0.000224197 -0.000076753 -0.000200279 72 1 0.000011661 -0.000029731 0.000079495 73 1 0.000093226 0.000097927 -0.000097309 74 1 0.000006847 -0.000027350 0.000056016 75 1 -0.000070593 0.000054291 0.000017295 76 1 -0.000010121 -0.000080958 -0.000063802 77 1 -0.000162575 -0.000164586 0.000068043 78 1 0.000020391 0.000073477 -0.000022102 79 1 0.000061222 0.000056676 0.000076592 80 1 0.000070329 0.000033384 -0.000042306 81 1 -0.000063105 0.000028336 -0.000043794 82 1 0.000028063 0.000009134 0.000063952 83 1 0.000040571 -0.000035730 -0.000032488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451633 RMS 0.000095789 Leave Link 716 at Mon Jul 4 13:45:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012307151 RMS 0.000786039 Search for a local minimum. Step number 21 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78604D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 DE= -2.24D-05 DEPred=-3.15D-05 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.4142D-01 1.4408D-01 Trust test= 7.12D-01 RLast= 4.80D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00199 0.00459 0.00468 0.00473 0.00482 Eigenvalues --- 0.00490 0.00491 0.00498 0.00503 0.00505 Eigenvalues --- 0.00514 0.00525 0.01028 0.01077 0.01236 Eigenvalues --- 0.01277 0.01282 0.01296 0.01309 0.01349 Eigenvalues --- 0.01362 0.01368 0.01386 0.01393 0.01404 Eigenvalues --- 0.01446 0.01474 0.01498 0.01520 0.01525 Eigenvalues --- 0.01769 0.01783 0.01822 0.01827 0.01903 Eigenvalues --- 0.01943 0.01953 0.01970 0.02038 0.02039 Eigenvalues --- 0.02046 0.02048 0.02049 0.02051 0.02057 Eigenvalues --- 0.02058 0.02075 0.02084 0.02096 0.02226 Eigenvalues --- 0.02508 0.03021 0.03147 0.06654 0.06925 Eigenvalues --- 0.07004 0.07007 0.07008 0.07017 0.07033 Eigenvalues --- 0.07037 0.07047 0.07051 0.07057 0.07067 Eigenvalues --- 0.07077 0.07084 0.07091 0.07100 0.07109 Eigenvalues --- 0.07112 0.07116 0.07117 0.07125 0.07142 Eigenvalues --- 0.07153 0.07187 0.09078 0.11830 0.14904 Eigenvalues --- 0.15633 0.15705 0.15966 0.15987 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16010 0.16021 0.16038 0.16051 Eigenvalues --- 0.16143 0.16173 0.16875 0.18636 0.19335 Eigenvalues --- 0.19593 0.20610 0.22458 0.23038 0.23442 Eigenvalues --- 0.23452 0.23470 0.23479 0.23482 0.23485 Eigenvalues --- 0.23491 0.23717 0.23850 0.23898 0.23960 Eigenvalues --- 0.24442 0.24628 0.24877 0.24977 0.24986 Eigenvalues --- 0.24988 0.24989 0.24991 0.24995 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25023 0.25064 Eigenvalues --- 0.26440 0.27868 0.28505 0.29152 0.29548 Eigenvalues --- 0.30011 0.30060 0.30139 0.30164 0.30292 Eigenvalues --- 0.30350 0.30354 0.30391 0.30523 0.30795 Eigenvalues --- 0.31785 0.32450 0.32847 0.33211 0.33213 Eigenvalues --- 0.33230 0.33238 0.33303 0.33319 0.33350 Eigenvalues --- 0.33362 0.33368 0.33411 0.33416 0.33420 Eigenvalues --- 0.33425 0.33428 0.33434 0.33453 0.33459 Eigenvalues --- 0.33462 0.33464 0.33465 0.33474 0.33496 Eigenvalues --- 0.33499 0.33515 0.33523 0.33528 0.33581 Eigenvalues --- 0.33596 0.33608 0.33682 0.33745 0.33805 Eigenvalues --- 0.34085 0.34401 0.34463 0.34491 0.34532 Eigenvalues --- 0.34541 0.34553 0.34626 0.34733 0.35698 Eigenvalues --- 0.36799 0.37679 0.39432 0.39891 0.40096 Eigenvalues --- 0.40173 0.40661 0.41263 0.42219 0.42771 Eigenvalues --- 0.42890 0.43087 0.43520 0.44034 0.44192 Eigenvalues --- 0.44443 0.44751 0.44833 0.44968 0.45169 Eigenvalues --- 0.45220 0.45235 0.45411 0.45505 0.46242 Eigenvalues --- 0.54061 0.62992 10.94295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-9.20882719D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 9.50D-05 SmlDif= 1.00D-05 RMS Error= 0.4465635152D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.88238 0.27714 -0.21360 0.05408 Iteration 1 RMS(Cart)= 0.01929244 RMS(Int)= 0.00007286 Iteration 2 RMS(Cart)= 0.00011835 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000183 ITry= 1 IFail=0 DXMaxC= 7.98D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46315 -0.00030 -0.00031 -0.00038 -0.00069 3.46246 R2 3.46200 0.00016 -0.00021 -0.00005 -0.00026 3.46175 R3 4.17207 -0.00124 0.00004 -0.00197 -0.00193 4.17014 R4 3.46314 -0.00012 -0.00028 -0.00011 -0.00039 3.46275 R5 3.46239 -0.00026 -0.00026 -0.00073 -0.00099 3.46139 R6 4.17301 -0.00119 0.00004 -0.00166 -0.00162 4.17139 R7 2.68495 -0.00054 0.00012 0.00090 0.00102 2.68597 R8 2.68787 -0.00039 0.00025 -0.00058 -0.00033 2.68754 R9 2.64601 0.00002 0.00005 -0.00005 -0.00001 2.64601 R10 2.85851 0.00013 0.00009 0.00095 0.00104 2.85956 R11 2.06108 -0.00005 0.00008 -0.00035 -0.00028 2.06081 R12 2.64139 0.00008 0.00012 -0.00053 -0.00041 2.64098 R13 2.64046 0.00001 0.00015 -0.00059 -0.00044 2.64002 R14 2.85584 0.00003 0.00017 0.00083 0.00100 2.85685 R15 2.06099 -0.00003 0.00006 -0.00034 -0.00027 2.06072 R16 2.64522 0.00001 0.00012 -0.00012 -0.00000 2.64522 R17 2.86104 0.00013 0.00010 0.00008 0.00017 2.86122 R18 2.07452 -0.00006 0.00017 -0.00042 -0.00025 2.07427 R19 2.07574 -0.00005 0.00017 -0.00024 -0.00006 2.07568 R20 2.07391 -0.00011 0.00020 -0.00010 0.00010 2.07401 R21 2.08041 -0.00007 0.00016 -0.00007 0.00009 2.08050 R22 2.07528 -0.00007 0.00016 -0.00012 0.00004 2.07532 R23 2.07398 -0.00006 0.00017 -0.00006 0.00011 2.07409 R24 2.07581 0.00007 0.00014 -0.00032 -0.00018 2.07563 R25 2.07278 -0.00008 0.00020 -0.00020 -0.00000 2.07278 R26 2.07713 -0.00008 0.00014 -0.00000 0.00014 2.07726 R27 2.68406 0.00009 0.00022 0.00047 0.00068 2.68474 R28 2.68179 -0.00005 0.00025 0.00104 0.00129 2.68309 R29 2.64416 0.00004 -0.00000 0.00054 0.00053 2.64469 R30 2.85781 0.00005 0.00004 0.00109 0.00113 2.85894 R31 2.06192 -0.00004 0.00009 -0.00033 -0.00025 2.06168 R32 2.64198 -0.00008 -0.00000 -0.00010 -0.00010 2.64188 R33 2.63740 -0.00004 0.00007 -0.00039 -0.00033 2.63707 R34 2.85455 0.00007 0.00008 0.00122 0.00130 2.85585 R35 2.05915 -0.00005 -0.00000 -0.00011 -0.00011 2.05903 R36 2.64157 0.00003 0.00001 0.00012 0.00013 2.64170 R37 2.85396 0.00007 -0.00003 0.00086 0.00084 2.85480 R38 2.07521 -0.00010 0.00012 0.00051 0.00063 2.07583 R39 2.07337 -0.00008 0.00024 -0.00009 0.00015 2.07352 R40 2.06877 -0.00002 0.00015 -0.00079 -0.00064 2.06813 R41 2.07707 -0.00006 0.00017 -0.00001 0.00015 2.07722 R42 2.07329 -0.00006 0.00013 0.00005 0.00018 2.07347 R43 2.07725 0.00026 0.00015 -0.00008 0.00007 2.07732 R44 2.06986 0.00002 0.00023 0.00076 0.00099 2.07085 R45 2.07216 -0.00006 0.00015 0.00014 0.00029 2.07245 R46 2.07839 -0.00008 0.00015 -0.00036 -0.00021 2.07818 R47 2.68283 -0.00045 0.00012 0.00107 0.00120 2.68403 R48 2.68987 -0.00004 0.00027 -0.00031 -0.00004 2.68983 R49 2.64812 -0.00001 0.00005 -0.00016 -0.00011 2.64801 R50 2.85859 0.00001 0.00007 0.00086 0.00093 2.85952 R51 2.06091 -0.00005 0.00008 -0.00035 -0.00027 2.06064 R52 2.63930 0.00001 0.00012 -0.00050 -0.00038 2.63892 R53 2.64262 -0.00004 0.00014 -0.00075 -0.00061 2.64201 R54 2.85581 0.00004 0.00018 0.00085 0.00102 2.85683 R55 2.06119 -0.00003 0.00007 -0.00034 -0.00028 2.06092 R56 2.64318 0.00002 0.00012 -0.00003 0.00009 2.64328 R57 2.86115 0.00010 0.00009 0.00006 0.00015 2.86130 R58 2.07442 0.00008 0.00019 -0.00030 -0.00011 2.07432 R59 2.07577 -0.00006 0.00017 -0.00025 -0.00008 2.07569 R60 2.07395 -0.00009 0.00020 -0.00008 0.00012 2.07407 R61 2.08035 -0.00008 0.00016 -0.00007 0.00009 2.08044 R62 2.07395 -0.00006 0.00017 -0.00004 0.00013 2.07408 R63 2.07527 -0.00007 0.00016 -0.00013 0.00003 2.07530 R64 2.07583 -0.00004 0.00012 -0.00042 -0.00029 2.07553 R65 2.07277 -0.00008 0.00020 -0.00021 -0.00001 2.07277 R66 2.07712 -0.00006 0.00014 0.00002 0.00016 2.07729 R67 2.68424 -0.00043 0.00018 -0.00022 -0.00003 2.68421 R68 2.68186 -0.00004 0.00027 0.00089 0.00116 2.68302 R69 2.64419 -0.00003 -0.00000 0.00045 0.00045 2.64464 R70 2.85782 0.00013 0.00006 0.00106 0.00112 2.85895 R71 2.06192 -0.00004 0.00009 -0.00034 -0.00025 2.06167 R72 2.64194 -0.00001 0.00001 -0.00000 0.00000 2.64194 R73 2.63733 0.00010 0.00007 -0.00023 -0.00016 2.63716 R74 2.85454 0.00006 0.00008 0.00120 0.00127 2.85581 R75 2.05915 -0.00005 -0.00000 -0.00012 -0.00012 2.05903 R76 2.64156 0.00009 0.00001 0.00021 0.00023 2.64179 R77 2.85398 0.00007 -0.00002 0.00068 0.00066 2.85464 R78 2.07519 -0.00007 0.00013 0.00053 0.00066 2.07585 R79 2.07339 -0.00010 0.00024 -0.00012 0.00012 2.07350 R80 2.06863 0.00023 0.00017 -0.00038 -0.00021 2.06842 R81 2.07725 0.00026 0.00015 -0.00008 0.00006 2.07732 R82 2.07329 -0.00007 0.00013 0.00005 0.00018 2.07346 R83 2.07708 -0.00006 0.00017 -0.00002 0.00015 2.07723 R84 2.06998 0.00001 0.00022 0.00076 0.00098 2.07096 R85 2.07218 -0.00006 0.00015 0.00018 0.00033 2.07251 R86 2.07837 -0.00009 0.00016 -0.00044 -0.00028 2.07809 A1 1.89345 0.00300 -0.00043 0.00398 0.00354 1.89699 A2 2.03642 0.00146 -0.00014 -0.00073 -0.00090 2.03553 A3 2.24086 -0.00498 0.00034 0.00172 0.00204 2.24290 A4 1.89493 0.00211 -0.00055 0.00098 0.00043 1.89537 A5 2.03486 0.00219 -0.00020 -0.00137 -0.00157 2.03329 A6 2.24032 -0.00499 0.00016 0.00091 0.00108 2.24139 A7 2.16381 -0.00029 -0.00053 0.00118 0.00065 2.16446 A8 2.03790 0.00003 0.00048 -0.00042 0.00006 2.03796 A9 2.08116 0.00027 0.00005 -0.00072 -0.00067 2.08049 A10 2.07708 -0.00005 0.00013 0.00011 0.00024 2.07732 A11 2.15800 -0.00049 -0.00028 0.00148 0.00120 2.15920 A12 2.04779 0.00054 0.00014 -0.00154 -0.00140 2.04639 A13 2.06802 0.00004 0.00016 0.00046 0.00062 2.06864 A14 2.13736 -0.00005 -0.00033 -0.00015 -0.00048 2.13689 A15 2.07767 0.00001 0.00016 -0.00030 -0.00014 2.07754 A16 2.05652 -0.00005 0.00041 0.00045 0.00085 2.05737 A17 2.11115 0.00003 -0.00019 -0.00015 -0.00034 2.11081 A18 2.11540 0.00003 -0.00022 -0.00032 -0.00053 2.11487 A19 2.08155 0.00004 0.00010 -0.00004 0.00006 2.08162 A20 2.13150 -0.00006 -0.00023 -0.00043 -0.00066 2.13084 A21 2.07012 0.00003 0.00013 0.00047 0.00060 2.07072 A22 2.08269 -0.00005 -0.00002 0.00074 0.00072 2.08340 A23 2.13902 -0.00028 0.00013 -0.00132 -0.00120 2.13782 A24 2.06143 0.00033 -0.00011 0.00057 0.00046 2.06189 A25 1.94707 0.00005 -0.00026 0.00053 0.00026 1.94733 A26 1.94723 -0.00001 -0.00019 0.00027 0.00008 1.94731 A27 1.92463 0.00003 0.00001 -0.00095 -0.00094 1.92369 A28 1.85847 -0.00009 0.00018 0.00047 0.00065 1.85912 A29 1.90001 0.00001 0.00013 -0.00008 0.00005 1.90006 A30 1.88392 0.00001 0.00015 -0.00021 -0.00006 1.88386 A31 1.93460 -0.00002 -0.00012 -0.00031 -0.00043 1.93417 A32 1.94012 -0.00001 -0.00003 -0.00009 -0.00013 1.94000 A33 1.94118 0.00000 -0.00005 0.00000 -0.00005 1.94113 A34 1.87258 0.00002 0.00011 0.00043 0.00055 1.87313 A35 1.87786 0.00001 0.00007 0.00006 0.00014 1.87799 A36 1.89490 0.00001 0.00002 -0.00007 -0.00005 1.89485 A37 1.94661 -0.00004 -0.00021 -0.00063 -0.00084 1.94577 A38 1.92690 0.00006 -0.00011 0.00005 -0.00007 1.92683 A39 1.93577 0.00000 -0.00009 -0.00066 -0.00076 1.93502 A40 1.89252 -0.00000 0.00021 0.00068 0.00088 1.89341 A41 1.86152 -0.00001 0.00017 0.00011 0.00028 1.86180 A42 1.89847 -0.00001 0.00006 0.00052 0.00058 1.89905 A43 2.14230 0.00048 -0.00012 0.00189 0.00176 2.14406 A44 2.05454 -0.00034 0.00029 -0.00078 -0.00050 2.05404 A45 2.08542 -0.00010 -0.00010 -0.00110 -0.00120 2.08423 A46 2.07381 -0.00001 0.00011 0.00021 0.00032 2.07413 A47 2.15409 0.00023 0.00021 0.00170 0.00190 2.15599 A48 2.05526 -0.00022 -0.00031 -0.00193 -0.00224 2.05302 A49 2.06606 -0.00004 0.00011 0.00023 0.00034 2.06639 A50 2.13610 0.00008 -0.00026 0.00018 -0.00008 2.13602 A51 2.08097 -0.00005 0.00015 -0.00043 -0.00028 2.08068 A52 2.05851 -0.00007 0.00042 0.00018 0.00060 2.05911 A53 2.10717 -0.00009 -0.00035 0.00008 -0.00027 2.10690 A54 2.11748 0.00015 -0.00008 -0.00023 -0.00031 2.11716 A55 2.08206 0.00001 0.00014 0.00012 0.00026 2.08232 A56 2.13043 0.00002 -0.00029 -0.00038 -0.00067 2.12976 A57 2.07068 -0.00003 0.00016 0.00025 0.00041 2.07109 A58 2.08190 0.00007 0.00012 0.00087 0.00099 2.08289 A59 2.13110 -0.00016 -0.00009 -0.00074 -0.00083 2.13027 A60 2.06991 0.00009 -0.00001 -0.00021 -0.00021 2.06970 A61 1.94369 0.00010 -0.00025 -0.00061 -0.00086 1.94283 A62 1.92107 -0.00005 -0.00009 -0.00109 -0.00118 1.91988 A63 1.95052 -0.00006 -0.00007 0.00190 0.00183 1.95235 A64 1.89019 -0.00000 0.00011 -0.00006 0.00005 1.89025 A65 1.86084 0.00004 0.00024 0.00060 0.00083 1.86167 A66 1.89526 -0.00003 0.00008 -0.00074 -0.00066 1.89460 A67 1.93894 0.00006 -0.00017 -0.00026 -0.00043 1.93851 A68 1.94011 0.00002 -0.00009 0.00005 -0.00005 1.94007 A69 1.93804 -0.00023 0.00002 0.00013 0.00015 1.93819 A70 1.89017 -0.00000 0.00007 -0.00030 -0.00023 1.88993 A71 1.87105 0.00012 0.00018 0.00029 0.00047 1.87152 A72 1.88293 0.00004 0.00002 0.00010 0.00011 1.88305 A73 1.94126 -0.00002 -0.00019 -0.00032 -0.00051 1.94074 A74 1.92987 -0.00001 -0.00004 0.00004 0.00001 1.92987 A75 1.93203 0.00004 -0.00030 0.00024 -0.00006 1.93197 A76 1.89188 -0.00003 0.00001 0.00051 0.00052 1.89240 A77 1.86550 0.00002 0.00032 -0.00061 -0.00030 1.86520 A78 1.90150 -0.00000 0.00022 0.00014 0.00036 1.90186 A79 2.16432 -0.00056 -0.00056 0.00081 0.00026 2.16458 A80 2.03742 0.00048 0.00052 0.00016 0.00068 2.03811 A81 2.08118 0.00008 0.00003 -0.00095 -0.00092 2.08025 A82 2.07676 0.00007 0.00015 0.00026 0.00041 2.07717 A83 2.15922 -0.00049 -0.00030 0.00146 0.00116 2.16039 A84 2.04690 0.00042 0.00013 -0.00176 -0.00162 2.04528 A85 2.06842 0.00002 0.00017 0.00041 0.00059 2.06901 A86 2.13772 -0.00003 -0.00033 -0.00013 -0.00046 2.13726 A87 2.07692 0.00000 0.00015 -0.00028 -0.00013 2.07679 A88 2.05648 -0.00007 0.00040 0.00039 0.00079 2.05727 A89 2.11520 0.00003 -0.00019 -0.00030 -0.00049 2.11471 A90 2.11139 0.00004 -0.00021 -0.00010 -0.00032 2.11107 A91 2.08242 -0.00001 0.00011 -0.00013 -0.00002 2.08239 A92 2.13113 0.00003 -0.00022 -0.00030 -0.00052 2.13061 A93 2.06962 -0.00002 0.00011 0.00043 0.00054 2.07016 A94 2.08302 -0.00008 -0.00003 0.00073 0.00070 2.08372 A95 2.13786 0.00012 0.00017 -0.00074 -0.00056 2.13730 A96 2.06224 -0.00005 -0.00015 0.00002 -0.00013 2.06211 A97 1.94743 -0.00016 -0.00032 0.00011 -0.00022 1.94721 A98 1.94729 0.00004 -0.00018 0.00045 0.00028 1.94757 A99 1.92451 0.00003 0.00002 -0.00102 -0.00100 1.92351 A100 1.85846 0.00003 0.00022 0.00083 0.00105 1.85951 A101 1.89993 0.00005 0.00013 -0.00012 0.00001 1.89994 A102 1.88368 0.00000 0.00017 -0.00022 -0.00005 1.88363 A103 1.93451 -0.00002 -0.00010 -0.00021 -0.00031 1.93420 A104 1.94058 -0.00000 -0.00004 -0.00009 -0.00013 1.94045 A105 1.94085 0.00000 -0.00006 -0.00003 -0.00008 1.94077 A106 1.87809 0.00001 0.00008 -0.00004 0.00004 1.87814 A107 1.87272 0.00001 0.00012 0.00046 0.00057 1.87329 A108 1.89448 0.00000 0.00001 -0.00007 -0.00006 1.89442 A109 1.94649 0.00001 -0.00020 -0.00043 -0.00063 1.94586 A110 1.92700 -0.00001 -0.00013 -0.00018 -0.00031 1.92669 A111 1.93579 0.00003 -0.00009 -0.00059 -0.00068 1.93511 A112 1.89261 -0.00001 0.00020 0.00062 0.00082 1.89343 A113 1.86145 -0.00001 0.00018 0.00024 0.00043 1.86188 A114 1.89846 -0.00002 0.00006 0.00039 0.00045 1.89891 A115 2.14357 -0.00102 -0.00027 -0.00054 -0.00081 2.14275 A116 2.05342 0.00088 0.00040 0.00133 0.00172 2.05514 A117 2.08524 0.00018 -0.00006 -0.00070 -0.00077 2.08447 A118 2.07376 0.00009 0.00011 0.00043 0.00053 2.07429 A119 2.15467 -0.00056 0.00015 0.00005 0.00020 2.15487 A120 2.05473 0.00047 -0.00025 -0.00049 -0.00075 2.05398 A121 2.06601 0.00005 0.00011 0.00043 0.00054 2.06655 A122 2.13624 -0.00009 -0.00027 -0.00019 -0.00047 2.13578 A123 2.08087 0.00004 0.00015 -0.00026 -0.00010 2.08076 A124 2.05847 -0.00004 0.00042 0.00028 0.00070 2.05917 A125 2.10716 -0.00011 -0.00035 -0.00001 -0.00036 2.10680 A126 2.11753 0.00014 -0.00009 -0.00025 -0.00033 2.11719 A127 2.08208 -0.00001 0.00014 0.00008 0.00022 2.08230 A128 2.13038 0.00005 -0.00029 -0.00031 -0.00059 2.12978 A129 2.07072 -0.00005 0.00015 0.00022 0.00037 2.07109 A130 2.08209 -0.00020 0.00009 0.00045 0.00054 2.08263 A131 2.13096 0.00015 -0.00003 -0.00046 -0.00049 2.13047 A132 2.06986 0.00006 -0.00003 -0.00003 -0.00006 2.06980 A133 1.94372 0.00006 -0.00027 -0.00077 -0.00104 1.94269 A134 1.92086 0.00003 -0.00008 -0.00070 -0.00078 1.92008 A135 1.95081 -0.00011 -0.00005 0.00143 0.00138 1.95218 A136 1.89014 -0.00000 0.00010 0.00015 0.00025 1.89039 A137 1.86098 -0.00001 0.00021 0.00036 0.00057 1.86156 A138 1.89505 0.00003 0.00010 -0.00046 -0.00036 1.89469 A139 1.93802 -0.00023 0.00002 0.00011 0.00013 1.93815 A140 1.94013 0.00002 -0.00010 0.00006 -0.00004 1.94009 A141 1.93893 0.00006 -0.00017 -0.00027 -0.00044 1.93849 A142 1.88296 0.00004 0.00002 0.00012 0.00014 1.88310 A143 1.87106 0.00012 0.00019 0.00028 0.00047 1.87153 A144 1.89014 -0.00000 0.00006 -0.00029 -0.00023 1.88991 A145 1.94135 -0.00003 -0.00015 -0.00096 -0.00111 1.94025 A146 1.92990 -0.00003 -0.00006 0.00016 0.00010 1.93000 A147 1.93193 0.00007 -0.00030 0.00040 0.00009 1.93202 A148 1.89196 -0.00004 -0.00001 0.00065 0.00065 1.89261 A149 1.86542 0.00003 0.00033 -0.00052 -0.00019 1.86523 A150 1.90147 -0.00001 0.00021 0.00027 0.00048 1.90195 A151 1.81545 -0.01231 0.00063 -0.00428 -0.00365 1.81180 D1 2.02973 -0.00090 0.00025 0.01594 0.01618 2.04592 D2 -1.08479 -0.00086 0.00065 0.01421 0.01485 -1.06994 D3 -0.66276 0.00151 0.00057 0.00623 0.00680 -0.65596 D4 2.50590 0.00154 0.00097 0.00450 0.00547 2.51137 D5 -0.68231 -0.00051 0.00039 -0.00524 -0.00485 -0.68717 D6 2.41286 0.00038 0.00198 -0.00507 -0.00310 2.40976 D7 1.94150 -0.00068 -0.00019 0.00525 0.00507 1.94657 D8 -1.24651 0.00020 0.00141 0.00541 0.00683 -1.23968 D9 2.63348 0.00117 -0.00078 0.00924 0.00846 2.64194 D10 0.04500 0.00119 -0.00012 -0.00317 -0.00328 0.04171 D11 2.04041 -0.00159 -0.00218 -0.01261 -0.01480 2.02561 D12 -1.07606 -0.00154 -0.00182 -0.01373 -0.01555 -1.09162 D13 -0.65084 0.00115 -0.00117 -0.01388 -0.01505 -0.66590 D14 2.51587 0.00120 -0.00081 -0.01500 -0.01581 2.50006 D15 -0.68211 -0.00026 0.00064 0.00222 0.00286 -0.67925 D16 2.41216 0.00069 0.00223 0.00424 0.00647 2.41863 D17 1.94003 -0.00061 -0.00069 0.00292 0.00223 1.94226 D18 -1.24889 0.00034 0.00090 0.00494 0.00584 -1.24305 D19 2.63287 0.00098 -0.00161 0.00192 0.00031 2.63319 D20 0.04542 0.00160 -0.00011 0.00054 0.00042 0.04584 D21 -3.11912 0.00009 -0.00014 0.00073 0.00059 -3.11854 D22 -0.00560 0.00017 -0.00050 0.00271 0.00222 -0.00339 D23 -0.00523 0.00005 -0.00054 0.00250 0.00196 -0.00327 D24 3.10829 0.00013 -0.00090 0.00449 0.00359 3.11188 D25 3.11284 -0.00009 -0.00004 -0.00110 -0.00114 3.11170 D26 -0.01809 -0.00001 0.00034 0.00046 0.00080 -0.01729 D27 -0.00303 -0.00005 0.00036 -0.00278 -0.00243 -0.00545 D28 -3.13396 0.00004 0.00073 -0.00121 -0.00048 -3.13445 D29 3.12916 0.00001 0.00004 0.00018 0.00022 3.12937 D30 0.00536 -0.00002 0.00036 -0.00078 -0.00042 0.00494 D31 0.01387 -0.00006 0.00038 -0.00173 -0.00135 0.01252 D32 -3.10992 -0.00008 0.00070 -0.00269 -0.00199 -3.11191 D33 -0.71032 0.00004 -0.00007 -0.00076 -0.00083 -0.71115 D34 1.36593 -0.00005 -0.00014 0.00037 0.00022 1.36616 D35 -2.82389 -0.00002 -0.00006 -0.00036 -0.00042 -2.82431 D36 2.40364 0.00011 -0.00042 0.00122 0.00080 2.40444 D37 -1.80330 0.00002 -0.00049 0.00235 0.00185 -1.80144 D38 0.29007 0.00005 -0.00041 0.00162 0.00120 0.29127 D39 0.00291 -0.00001 0.00002 -0.00067 -0.00065 0.00226 D40 -3.12236 -0.00000 -0.00010 0.00089 0.00078 -3.12158 D41 -3.12079 -0.00003 0.00035 -0.00164 -0.00130 -3.12209 D42 0.03712 -0.00003 0.00022 -0.00009 0.00014 0.03726 D43 3.13605 -0.00001 -0.00016 0.00032 0.00016 3.13621 D44 -0.01163 0.00000 -0.00022 0.00038 0.00017 -0.01146 D45 -0.02191 -0.00001 -0.00003 -0.00124 -0.00127 -0.02318 D46 3.11360 0.00000 -0.00009 -0.00117 -0.00127 3.11234 D47 1.44826 0.00001 0.00033 0.00659 0.00692 1.45518 D48 -0.63281 0.00001 0.00028 0.00631 0.00660 -0.62621 D49 -2.74652 0.00001 0.00031 0.00647 0.00678 -2.73974 D50 -1.67646 0.00001 0.00020 0.00819 0.00839 -1.66807 D51 2.52566 0.00001 0.00015 0.00791 0.00806 2.53372 D52 0.41195 0.00001 0.00018 0.00807 0.00825 0.42019 D53 0.01176 0.00002 0.00003 0.00134 0.00137 0.01313 D54 -3.14002 -0.00006 -0.00033 -0.00017 -0.00050 -3.14052 D55 -3.13588 0.00004 -0.00003 0.00141 0.00137 -3.13451 D56 -0.00447 -0.00004 -0.00039 -0.00010 -0.00050 -0.00497 D57 1.20340 -0.00009 -0.00108 0.00502 0.00394 1.20733 D58 -2.97444 -0.00008 -0.00104 0.00548 0.00445 -2.97000 D59 -0.86879 -0.00005 -0.00110 0.00573 0.00463 -0.86415 D60 -1.92766 -0.00001 -0.00071 0.00656 0.00586 -1.92180 D61 0.17768 0.00001 -0.00067 0.00703 0.00637 0.18405 D62 2.28334 0.00004 -0.00073 0.00728 0.00655 2.28989 D63 3.08935 0.00099 0.00051 0.00092 0.00143 3.09078 D64 -0.04336 0.00063 -0.00096 0.00467 0.00371 -0.03966 D65 -0.00504 0.00010 -0.00112 0.00074 -0.00038 -0.00541 D66 -3.13775 -0.00027 -0.00260 0.00449 0.00190 -3.13585 D67 -3.10724 -0.00094 -0.00029 -0.00364 -0.00392 -3.11117 D68 0.00899 -0.00068 0.00101 -0.00740 -0.00639 0.00260 D69 -0.01050 -0.00007 0.00125 -0.00340 -0.00215 -0.01265 D70 3.10574 0.00019 0.00254 -0.00716 -0.00461 3.10112 D71 3.14055 -0.00021 -0.00040 0.00135 0.00095 3.14150 D72 0.01107 0.00009 0.00013 0.00330 0.00343 0.01451 D73 -0.00942 0.00013 0.00100 -0.00217 -0.00117 -0.01059 D74 -3.13890 0.00043 0.00153 -0.00022 0.00131 -3.13758 D75 1.38889 0.00013 0.00257 -0.00086 0.00171 1.39060 D76 -2.79772 0.00016 0.00249 -0.00206 0.00043 -2.79730 D77 -0.69030 0.00005 0.00248 -0.00248 0.00000 -0.69030 D78 -1.74391 -0.00023 0.00111 0.00284 0.00394 -1.73997 D79 0.35266 -0.00020 0.00102 0.00164 0.00266 0.35532 D80 2.46008 -0.00031 0.00102 0.00122 0.00224 2.46232 D81 -0.00118 -0.00028 0.00071 -0.00452 -0.00380 -0.00499 D82 3.13260 -0.00046 -0.00044 -0.00079 -0.00122 3.13137 D83 -3.13056 0.00002 0.00125 -0.00255 -0.00131 -3.13186 D84 0.00322 -0.00016 0.00010 0.00117 0.00127 0.00450 D85 3.13146 -0.00002 -0.00158 0.00380 0.00222 3.13368 D86 -0.01523 0.00031 -0.00057 0.00172 0.00115 -0.01409 D87 -0.00227 0.00016 -0.00042 0.00005 -0.00037 -0.00264 D88 3.13422 0.00049 0.00058 -0.00203 -0.00145 3.13277 D89 0.91195 0.00008 0.00100 0.01321 0.01421 0.92616 D90 3.01811 0.00013 0.00090 0.01269 0.01359 3.03170 D91 -1.16868 0.00005 0.00087 0.01293 0.01380 -1.15488 D92 -2.23772 -0.00010 -0.00019 0.01707 0.01688 -2.22084 D93 -0.13156 -0.00006 -0.00029 0.01654 0.01626 -0.11530 D94 1.96483 -0.00014 -0.00031 0.01679 0.01647 1.98130 D95 0.02109 -0.00013 -0.00040 0.00218 0.00178 0.02286 D96 -3.09604 -0.00038 -0.00165 0.00581 0.00417 -3.09188 D97 -3.12557 0.00019 0.00060 0.00011 0.00070 -3.12487 D98 0.04048 -0.00006 -0.00065 0.00374 0.00310 0.04358 D99 1.00299 -0.00008 0.00351 0.01365 0.01716 1.02015 D100 3.10596 -0.00014 0.00337 0.01411 0.01748 3.12344 D101 -1.06826 -0.00012 0.00343 0.01447 0.01790 -1.05036 D102 -2.16379 0.00018 0.00479 0.00993 0.01473 -2.14906 D103 -0.06082 0.00013 0.00466 0.01039 0.01505 -0.04577 D104 2.04815 0.00014 0.00471 0.01075 0.01547 2.06361 D105 -3.12137 0.00000 -0.00035 -0.00036 -0.00071 -3.12208 D106 -0.00662 -0.00005 -0.00103 -0.00181 -0.00285 -0.00947 D107 -0.00549 -0.00004 -0.00071 0.00080 0.00009 -0.00540 D108 3.10925 -0.00009 -0.00139 -0.00066 -0.00205 3.10720 D109 3.11423 -0.00001 0.00017 0.00069 0.00086 3.11508 D110 -0.01560 -0.00003 0.00032 -0.00075 -0.00043 -0.01603 D111 -0.00350 0.00005 0.00052 -0.00040 0.00012 -0.00338 D112 -3.13333 0.00002 0.00067 -0.00183 -0.00116 -3.13449 D113 3.13045 -0.00000 0.00000 -0.00028 -0.00028 3.13017 D114 0.00620 0.00001 0.00043 -0.00073 -0.00030 0.00590 D115 0.01399 0.00006 0.00065 0.00103 0.00168 0.01567 D116 -3.11026 0.00007 0.00108 0.00058 0.00166 -3.10860 D117 -0.70345 0.00003 -0.00015 -0.00042 -0.00056 -0.70402 D118 1.37308 -0.00000 -0.00020 0.00101 0.00081 1.37389 D119 -2.81708 0.00005 -0.00010 0.00036 0.00026 -2.81683 D120 2.41172 -0.00002 -0.00082 -0.00182 -0.00264 2.40908 D121 -1.79494 -0.00006 -0.00088 -0.00039 -0.00127 -1.79621 D122 0.29809 -0.00001 -0.00077 -0.00104 -0.00182 0.29627 D123 0.00226 0.00002 0.00005 0.00024 0.00029 0.00255 D124 -3.12290 0.00001 -0.00014 0.00120 0.00106 -3.12183 D125 -3.12191 0.00003 0.00048 -0.00021 0.00026 -3.12165 D126 0.03612 0.00002 0.00030 0.00074 0.00104 0.03715 D127 3.13613 -0.00001 -0.00016 0.00015 -0.00001 3.13612 D128 -0.01175 -0.00001 -0.00024 0.00018 -0.00006 -0.01181 D129 -0.02187 -0.00000 0.00002 -0.00080 -0.00078 -0.02265 D130 3.11345 -0.00000 -0.00006 -0.00077 -0.00084 3.11261 D131 1.69721 -0.00001 -0.00011 -0.00775 -0.00786 1.68935 D132 -0.39104 -0.00000 -0.00012 -0.00750 -0.00762 -0.39866 D133 -2.50430 -0.00001 -0.00007 -0.00733 -0.00740 -2.51171 D134 -1.42743 -0.00002 -0.00030 -0.00677 -0.00707 -1.43450 D135 2.76751 -0.00001 -0.00031 -0.00653 -0.00684 2.76067 D136 0.65424 -0.00002 -0.00026 -0.00635 -0.00662 0.64762 D137 0.01242 -0.00002 -0.00004 -0.00010 -0.00014 0.01228 D138 -3.14042 0.00001 -0.00018 0.00127 0.00109 -3.13933 D139 -3.13540 -0.00002 -0.00013 -0.00006 -0.00019 -3.13560 D140 -0.00506 0.00000 -0.00027 0.00130 0.00103 -0.00403 D141 1.19731 0.00002 -0.00085 0.00768 0.00683 1.20414 D142 -2.98044 0.00001 -0.00082 0.00806 0.00723 -2.97320 D143 -0.87471 0.00000 -0.00089 0.00804 0.00715 -0.86756 D144 -1.93265 0.00000 -0.00071 0.00626 0.00555 -1.92710 D145 0.17278 -0.00001 -0.00068 0.00664 0.00596 0.17874 D146 2.27851 -0.00002 -0.00075 0.00662 0.00587 2.28438 D147 3.08831 0.00110 0.00075 0.00138 0.00213 3.09044 D148 -0.04506 0.00079 -0.00048 0.00441 0.00393 -0.04113 D149 -0.00513 0.00011 -0.00088 -0.00072 -0.00160 -0.00673 D150 -3.13849 -0.00019 -0.00211 0.00231 0.00019 -3.13830 D151 -3.10643 -0.00096 -0.00052 -0.00391 -0.00443 -3.11087 D152 0.00973 -0.00066 0.00056 -0.00543 -0.00488 0.00485 D153 -0.01053 -0.00008 0.00101 -0.00196 -0.00095 -0.01148 D154 3.10563 0.00022 0.00208 -0.00348 -0.00140 3.10424 D155 3.14039 -0.00020 -0.00040 0.00158 0.00118 3.14158 D156 0.01114 0.00007 0.00006 0.00370 0.00376 0.01490 D157 -0.00895 0.00008 0.00077 -0.00127 -0.00050 -0.00946 D158 -3.13821 0.00036 0.00123 0.00085 0.00208 -3.13613 D159 1.38627 0.00010 0.00275 -0.00071 0.00205 1.38832 D160 -2.80053 0.00016 0.00266 -0.00149 0.00117 -2.79936 D161 -0.69332 0.00014 0.00270 -0.00160 0.00110 -0.69222 D162 -1.74718 -0.00020 0.00153 0.00229 0.00382 -1.74336 D163 0.34921 -0.00014 0.00143 0.00151 0.00294 0.35215 D164 2.45642 -0.00016 0.00147 0.00140 0.00287 2.45929 D165 -0.00110 -0.00028 0.00061 -0.00382 -0.00321 -0.00431 D166 3.13247 -0.00046 -0.00040 -0.00098 -0.00138 3.13109 D167 -3.13025 -0.00001 0.00107 -0.00169 -0.00062 -3.13087 D168 0.00331 -0.00018 0.00007 0.00115 0.00122 0.00453 D169 3.13124 -0.00003 -0.00141 0.00250 0.00110 3.13234 D170 -0.01544 0.00031 -0.00047 0.00099 0.00052 -0.01492 D171 -0.00228 0.00015 -0.00039 -0.00036 -0.00075 -0.00303 D172 3.13423 0.00049 0.00054 -0.00187 -0.00133 3.13290 D173 -1.16768 0.00004 0.00079 0.01392 0.01471 -1.15298 D174 3.01908 0.00013 0.00082 0.01365 0.01447 3.03355 D175 0.91294 0.00008 0.00092 0.01417 0.01509 0.92803 D176 1.96561 -0.00014 -0.00025 0.01686 0.01661 1.98222 D177 -0.13081 -0.00005 -0.00022 0.01659 0.01638 -0.11444 D178 -2.23695 -0.00010 -0.00012 0.01711 0.01699 -2.21996 D179 0.02127 -0.00014 -0.00033 0.00184 0.00151 0.02278 D180 -3.09579 -0.00043 -0.00137 0.00332 0.00195 -3.09384 D181 -3.12538 0.00020 0.00060 0.00034 0.00094 -3.12444 D182 0.04075 -0.00009 -0.00044 0.00181 0.00137 0.04213 D183 1.00577 -0.00007 0.00372 0.01353 0.01726 1.02303 D184 3.10893 -0.00016 0.00358 0.01383 0.01741 3.12633 D185 -1.06538 -0.00014 0.00361 0.01454 0.01814 -1.04724 D186 -2.16108 0.00022 0.00480 0.01203 0.01682 -2.14426 D187 -0.05793 0.00014 0.00465 0.01232 0.01697 -0.04096 D188 2.05095 0.00016 0.00468 0.01303 0.01771 2.06866 Item Value Threshold Converged? Maximum Force 0.012307 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.079791 0.001800 NO RMS Displacement 0.019290 0.001200 NO Predicted change in Energy=-4.211733D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 13:45:14 2016, MaxMem= 2147483648 cpu: 16.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.50D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661919 -0.899537 -0.494314 2 15 0 -1.663910 -0.899133 0.508940 3 6 0 3.356405 -1.524750 -0.186125 4 6 0 3.716436 -2.329567 0.928730 5 6 0 5.050829 -2.727099 1.076868 6 1 0 5.320264 -3.334785 1.941381 7 6 0 6.048198 -2.357105 0.170502 8 6 0 5.680579 -1.558713 -0.915381 9 1 0 6.441674 -1.252506 -1.633802 10 6 0 4.359875 -1.141575 -1.118235 11 6 0 2.740867 -2.764452 2.000621 12 1 0 2.053205 -1.953589 2.273517 13 6 0 7.473994 -2.826836 0.349199 14 1 0 7.608530 -3.836666 -0.068218 15 6 0 4.061091 -0.278831 -2.326073 16 1 0 3.811640 0.750109 -2.033688 17 6 0 1.692856 0.931277 -0.440152 18 6 0 2.469526 1.661377 0.499072 19 6 0 2.478905 3.058951 0.426032 20 1 0 3.077714 3.612363 1.150893 21 6 0 1.738148 3.763923 -0.527255 22 6 0 0.972096 3.030642 -1.434349 23 1 0 0.380488 3.558342 -2.181841 24 6 0 0.943539 1.633068 -1.420930 25 6 0 3.307358 1.009521 1.577006 26 1 0 4.261749 0.643783 1.174465 27 6 0 1.765746 5.274483 -0.563681 28 1 0 2.797959 5.649906 -0.607023 29 6 0 0.138743 0.916357 -2.479621 30 1 0 -0.610319 0.255879 -2.028452 31 6 0 -3.356714 -1.521607 0.185413 32 6 0 -3.712254 -2.307581 -0.942933 33 6 0 -5.045904 -2.708251 -1.099106 34 1 0 -5.312488 -3.302339 -1.973780 35 6 0 -6.045156 -2.357983 -0.188664 36 6 0 -5.681913 -1.575470 0.911515 37 1 0 -6.444605 -1.283983 1.634509 38 6 0 -4.364069 -1.156793 1.122541 39 6 0 -2.736078 -2.717600 -2.024004 40 1 0 -2.048791 -1.900321 -2.278157 41 6 0 -7.470369 -2.827554 -0.372296 42 1 0 -7.666242 -3.728311 0.229621 43 6 0 -4.069418 -0.314076 2.345495 44 1 0 -3.818734 0.719443 2.071062 45 6 0 -1.693500 0.931376 0.450237 46 6 0 -2.468430 1.657949 -0.492724 47 6 0 -2.478626 3.055731 -0.424462 48 1 0 -3.076269 3.606525 -1.152270 49 6 0 -1.739610 3.764049 0.527742 50 6 0 -0.974039 3.034043 1.437954 51 1 0 -0.382829 3.564476 2.183819 52 6 0 -0.945022 1.636398 1.429290 53 6 0 -3.302270 1.000750 -1.570515 54 1 0 -4.256004 0.632681 -1.168522 55 6 0 -1.767602 5.274699 0.558910 56 1 0 -1.304306 5.696862 -0.344155 57 6 0 -0.138853 0.923489 2.489380 58 1 0 0.612985 0.265504 2.039049 59 14 0 -0.000963 -2.261049 0.006517 60 1 0 -1.224319 5.663011 1.429524 61 1 0 -2.799917 5.649983 0.601094 62 1 0 -4.938083 -0.295202 3.014949 63 1 0 -3.205864 -0.712390 2.896836 64 1 0 -7.673101 -3.078649 -1.421332 65 1 0 -8.186167 -2.058455 -0.052667 66 1 0 -2.111935 -3.563401 -1.705303 67 1 0 -3.277941 -3.019926 -2.929320 68 1 0 -0.378159 1.637169 -3.124588 69 1 0 0.789527 0.283609 -3.100511 70 1 0 1.222461 5.659593 -1.435719 71 1 0 1.302184 5.699712 0.337813 72 1 0 3.523760 1.733012 2.373066 73 1 0 2.801738 0.145688 2.019578 74 1 0 0.374754 1.646596 3.134460 75 1 0 -0.787918 0.288677 3.109882 76 1 0 -3.519806 1.721461 -2.368773 77 1 0 -2.792892 0.137359 -2.010006 78 1 0 2.116777 -3.602761 1.662631 79 1 0 3.283048 -3.087256 2.898610 80 1 0 4.927290 -0.249028 -2.998326 81 1 0 3.195345 -0.667805 -2.880612 82 1 0 7.745566 -2.873588 1.412276 83 1 0 8.179198 -2.159481 -0.162625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244805 0.0642699 0.0495718 Leave Link 202 at Mon Jul 4 13:45:14 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5238.2855129448 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1970734133 Hartrees. Nuclear repulsion after empirical dispersion term = 5238.0884395315 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 13:45:14 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.38D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0918636104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1078 1087 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 13:47:56 2016, MaxMem= 2147483648 cpu: 1288.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 13:47:56 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001545 -0.000357 -0.000123 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58246515089 Leave Link 401 at Mon Jul 4 13:48:11 2016, MaxMem= 2147483648 cpu: 113.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93116294818 DIIS: error= 9.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93116294818 IErMin= 1 ErrMin= 9.31D-04 ErrMax= 9.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-04 BMatP= 7.56D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=5.23D-05 MaxDP=4.34D-03 OVMax= 5.98D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.23D-05 CP: 1.00D+00 E= -2369.93241710457 Delta-E= -0.001254156390 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93241710457 IErMin= 2 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 7.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-02 0.991D+00 Coeff: 0.885D-02 0.991D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.94D-06 MaxDP=1.22D-03 DE=-1.25D-03 OVMax= 3.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.94D-06 CP: 1.00D+00 9.99D-01 E= -2369.93236187687 Delta-E= 0.000055227698 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93241710457 IErMin= 2 ErrMin= 6.92D-05 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 8.46D-06 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 Coeff-Com: -0.229D-02 0.724D+00 0.278D+00 Coeff-En: 0.000D+00 0.807D+00 0.193D+00 Coeff: -0.927D-03 0.774D+00 0.227D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=7.75D-04 DE= 5.52D-05 OVMax= 2.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.93206828495 Delta-E= 0.000293591922 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93206828495 IErMin= 1 ErrMin= 6.98D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 9.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=7.75D-04 DE= 2.94D-04 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.90D-05 CP: 1.00D+00 E= -2369.93207292080 Delta-E= -0.000004635856 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93207292080 IErMin= 1 ErrMin= 6.98D-05 ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 9.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D+00 0.566D+00 Coeff: 0.434D+00 0.566D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=5.16D-04 DE=-4.64D-06 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 1.00D+00 1.01D+00 E= -2369.93207127913 Delta-E= 0.000001641673 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93207292080 IErMin= 1 ErrMin= 6.98D-05 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-06 BMatP= 6.88D-06 IDIUse=3 WtCom= 4.97D-01 WtEn= 5.03D-01 Coeff-Com: 0.465D-01 0.507D+00 0.447D+00 Coeff-En: 0.000D+00 0.533D+00 0.467D+00 Coeff: 0.231D-01 0.520D+00 0.457D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=2.54D-04 DE= 1.64D-06 OVMax= 9.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.03D+00 5.28D-01 E= -2369.93207962408 Delta-E= -0.000008344954 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93207962408 IErMin= 4 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.337D+00 0.336D+00 0.334D+00 Coeff: -0.603D-02 0.337D+00 0.336D+00 0.334D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.55D-04 DE=-8.34D-06 OVMax= 5.47D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.66D-07 CP: 1.00D+00 1.03D+00 5.39D-01 4.40D-01 E= -2369.93208084395 Delta-E= -0.000001219864 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93208084395 IErMin= 5 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-02 0.204D+00 0.209D+00 0.252D+00 0.344D+00 Coeff: -0.909D-02 0.204D+00 0.209D+00 0.252D+00 0.344D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=6.12D-05 DE=-1.22D-06 OVMax= 1.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.03D+00 5.35D-01 5.18D-01 5.97D-01 E= -2369.93208097314 Delta-E= -0.000000129191 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93208097314 IErMin= 6 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.103D+00 0.107D+00 0.138D+00 0.251D+00 0.406D+00 Coeff: -0.560D-02 0.103D+00 0.107D+00 0.138D+00 0.251D+00 0.406D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.30D-05 DE=-1.29D-07 OVMax= 5.86D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.78D-08 CP: 1.00D+00 1.03D+00 5.36D-01 5.00D-01 6.61D-01 CP: 7.36D-01 E= -2369.93208098457 Delta-E= -0.000000011428 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93208098457 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.396D-01 0.415D-01 0.556D-01 0.121D+00 0.290D+00 Coeff-Com: 0.455D+00 Coeff: -0.238D-02 0.396D-01 0.415D-01 0.556D-01 0.121D+00 0.290D+00 Coeff: 0.455D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=4.53D-06 DE=-1.14D-08 OVMax= 1.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.03D+00 5.38D-01 5.02D-01 6.52D-01 CP: 7.77D-01 7.06D-01 E= -2369.93208098593 Delta-E= -0.000000001366 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93208098593 IErMin= 8 ErrMin= 5.88D-07 ErrMax= 5.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-03 0.118D-01 0.125D-01 0.179D-01 0.470D-01 0.150D+00 Coeff-Com: 0.347D+00 0.414D+00 Coeff: -0.792D-03 0.118D-01 0.125D-01 0.179D-01 0.470D-01 0.150D+00 Coeff: 0.347D+00 0.414D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=2.32D-06 DE=-1.37D-09 OVMax= 5.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.03D+00 5.37D-01 5.02D-01 6.56D-01 CP: 7.69D-01 7.52D-01 5.55D-01 E= -2369.93208098616 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93208098616 IErMin= 9 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.328D-02 0.353D-02 0.559D-02 0.177D-01 0.702D-01 Coeff-Com: 0.192D+00 0.308D+00 0.399D+00 Coeff: -0.263D-03 0.328D-02 0.353D-02 0.559D-02 0.177D-01 0.702D-01 Coeff: 0.192D+00 0.308D+00 0.399D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=1.03D-06 DE=-2.32D-10 OVMax= 2.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.10D-09 CP: 1.00D+00 1.03D+00 5.37D-01 5.03D-01 6.56D-01 CP: 7.74D-01 7.37D-01 6.21D-01 6.03D-01 E= -2369.93208098622 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 9.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93208098622 IErMin=10 ErrMin= 9.67D-08 ErrMax= 9.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-12 BMatP= 4.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.102D-02 0.111D-02 0.200D-02 0.749D-02 0.337D-01 Coeff-Com: 0.101D+00 0.179D+00 0.306D+00 0.369D+00 Coeff: -0.102D-03 0.102D-02 0.111D-02 0.200D-02 0.749D-02 0.337D-01 Coeff: 0.101D+00 0.179D+00 0.306D+00 0.369D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=3.00D-07 DE=-5.82D-11 OVMax= 9.06D-07 SCF Done: E(RB97D) = -2369.93208099 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0032 KE= 2.362456832347D+03 PE=-1.603569882608D+04 EE= 6.065221473213D+03 Leave Link 502 at Mon Jul 4 13:52:25 2016, MaxMem= 2147483648 cpu: 2014.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 13:52:27 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 13:52:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 13:54:31 2016, MaxMem= 2147483648 cpu: 740.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-3.07268123D-03 8.62718412D-01 1.94224790D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000229319 0.000163711 0.000064461 2 15 -0.000202607 0.000264123 -0.000332452 3 6 -0.000259935 -0.000449500 -0.000453410 4 6 0.000189281 0.000194514 -0.000069450 5 6 0.000091962 0.000231598 0.000228060 6 1 0.000020356 -0.000015168 -0.000015732 7 6 -0.000590944 -0.000191244 -0.000006068 8 6 0.000230964 -0.000034683 -0.000032106 9 1 0.000000192 0.000024193 0.000065690 10 6 -0.000016552 0.000164414 -0.000054253 11 6 0.000002544 0.000174383 0.000097965 12 1 0.000101858 0.000220479 0.000073423 13 6 0.000084788 0.000050009 -0.000030790 14 1 -0.000000052 0.000097721 -0.000065177 15 6 -0.000065925 -0.000129302 0.000100784 16 1 -0.000004134 0.000068625 0.000068296 17 6 0.000290319 0.000530920 -0.000042717 18 6 -0.000152562 -0.000047772 0.000068165 19 6 0.000536702 -0.000165029 0.000036220 20 1 -0.000046351 -0.000021629 -0.000015736 21 6 -0.000087306 0.000505459 0.000079214 22 6 -0.000320710 -0.000259828 0.000023621 23 1 -0.000019189 -0.000083922 -0.000010377 24 6 -0.000137788 -0.000313979 0.000222116 25 6 -0.000215891 0.000084755 0.000291800 26 1 0.000226165 -0.000089088 -0.000080531 27 6 0.000122692 -0.000132695 -0.000112766 28 1 0.000084355 -0.000011738 0.000018505 29 6 0.000171736 -0.000124906 -0.000225560 30 1 -0.000160883 0.000241568 0.000118758 31 6 0.000316862 -0.000681786 0.000459119 32 6 -0.000039695 0.000146139 -0.000116382 33 6 -0.000121909 0.000107585 -0.000276376 34 1 -0.000025253 -0.000009487 0.000032129 35 6 0.000598349 -0.000204953 0.000018333 36 6 -0.000179242 0.000056840 0.000125896 37 1 0.000010271 0.000018195 -0.000051140 38 6 -0.000184683 -0.000098954 0.000051174 39 6 -0.000124543 0.000061548 -0.000262561 40 1 -0.000158558 -0.000161649 -0.000092220 41 6 -0.000066242 0.000070652 0.000006362 42 1 -0.000026752 0.000101691 0.000058459 43 6 -0.000116477 -0.000155033 -0.000026554 44 1 -0.000112883 0.000161228 -0.000034900 45 6 -0.000196767 0.000441239 -0.000223417 46 6 0.000269365 0.000025187 0.000061021 47 6 -0.000526591 -0.000141298 0.000008517 48 1 0.000050199 -0.000019200 0.000027087 49 6 0.000073624 0.000420981 -0.000192970 50 6 0.000334245 -0.000265091 0.000091053 51 1 0.000023548 -0.000078390 0.000014257 52 6 0.000113336 -0.000278420 -0.000137647 53 6 0.000280168 0.000205011 -0.000186310 54 1 -0.000270894 0.000037272 0.000192718 55 6 -0.000123965 -0.000079435 0.000140498 56 1 -0.000147686 -0.000034274 0.000150112 57 6 -0.000115915 -0.000092448 0.000260493 58 1 0.000095306 0.000128286 -0.000190461 59 14 0.000113045 -0.000178292 0.000252865 60 1 0.000041760 -0.000052289 0.000125793 61 1 -0.000083282 -0.000006106 -0.000017978 62 1 -0.000082507 0.000121538 -0.000003433 63 1 0.000142011 0.000098617 0.000004890 64 1 -0.000014647 0.000001187 -0.000087880 65 1 -0.000066573 -0.000088667 0.000012725 66 1 -0.000082461 0.000103706 -0.000059169 67 1 -0.000132287 0.000050435 -0.000108389 68 1 0.000000096 -0.000125358 -0.000116741 69 1 0.000045131 0.000089272 -0.000027850 70 1 -0.000044954 -0.000091042 -0.000105146 71 1 0.000143706 -0.000100633 -0.000127674 72 1 -0.000059581 -0.000117666 0.000123171 73 1 0.000292513 -0.000448889 0.000052523 74 1 -0.000009292 -0.000096071 0.000171200 75 1 -0.000016591 0.000054249 -0.000021502 76 1 0.000031051 -0.000111068 -0.000078810 77 1 -0.000102701 0.000076359 -0.000020849 78 1 0.000028886 0.000088986 -0.000009808 79 1 0.000112717 0.000048188 0.000078985 80 1 0.000086067 0.000035076 -0.000035367 81 1 -0.000151244 0.000095459 0.000004885 82 1 0.000024217 -0.000010357 0.000095466 83 1 0.000055301 -0.000064059 -0.000018154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681786 RMS 0.000174995 Leave Link 716 at Mon Jul 4 13:54:31 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006394601 RMS 0.000488394 Search for a local minimum. Step number 22 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48839D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 DE= 1.16D-05 DEPred=-4.21D-05 R=-2.76D-01 Trust test=-2.76D-01 RLast= 9.87D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00149 0.00446 0.00461 0.00472 0.00477 Eigenvalues --- 0.00487 0.00491 0.00495 0.00502 0.00505 Eigenvalues --- 0.00513 0.00525 0.01042 0.01174 0.01228 Eigenvalues --- 0.01277 0.01279 0.01295 0.01309 0.01354 Eigenvalues --- 0.01365 0.01385 0.01393 0.01397 0.01408 Eigenvalues --- 0.01447 0.01458 0.01498 0.01520 0.01713 Eigenvalues --- 0.01750 0.01766 0.01808 0.01824 0.01941 Eigenvalues --- 0.01945 0.01970 0.02014 0.02037 0.02039 Eigenvalues --- 0.02044 0.02048 0.02049 0.02052 0.02057 Eigenvalues --- 0.02058 0.02076 0.02084 0.02096 0.02215 Eigenvalues --- 0.02581 0.03001 0.03171 0.06447 0.06961 Eigenvalues --- 0.07003 0.07005 0.07010 0.07020 0.07036 Eigenvalues --- 0.07041 0.07045 0.07050 0.07060 0.07073 Eigenvalues --- 0.07084 0.07089 0.07100 0.07102 0.07115 Eigenvalues --- 0.07119 0.07120 0.07123 0.07132 0.07149 Eigenvalues --- 0.07163 0.07180 0.09089 0.11048 0.14343 Eigenvalues --- 0.15574 0.15746 0.15951 0.15988 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16015 0.16031 0.16047 0.16055 Eigenvalues --- 0.16133 0.16184 0.16693 0.18256 0.19487 Eigenvalues --- 0.20294 0.20787 0.22234 0.22611 0.23442 Eigenvalues --- 0.23457 0.23465 0.23480 0.23482 0.23492 Eigenvalues --- 0.23493 0.23730 0.23868 0.23905 0.23954 Eigenvalues --- 0.24587 0.24633 0.24889 0.24965 0.24986 Eigenvalues --- 0.24988 0.24990 0.24994 0.24995 0.24996 Eigenvalues --- 0.24997 0.24999 0.25000 0.25026 0.25815 Eigenvalues --- 0.27784 0.28184 0.29188 0.29479 0.29845 Eigenvalues --- 0.30060 0.30083 0.30163 0.30293 0.30349 Eigenvalues --- 0.30362 0.30391 0.30513 0.30872 0.31244 Eigenvalues --- 0.31688 0.32459 0.33026 0.33211 0.33223 Eigenvalues --- 0.33231 0.33234 0.33303 0.33318 0.33350 Eigenvalues --- 0.33364 0.33368 0.33411 0.33416 0.33420 Eigenvalues --- 0.33425 0.33428 0.33436 0.33452 0.33460 Eigenvalues --- 0.33463 0.33464 0.33465 0.33478 0.33495 Eigenvalues --- 0.33499 0.33519 0.33524 0.33582 0.33592 Eigenvalues --- 0.33607 0.33706 0.33748 0.33818 0.33829 Eigenvalues --- 0.34354 0.34463 0.34481 0.34531 0.34541 Eigenvalues --- 0.34552 0.34598 0.34732 0.35175 0.35888 Eigenvalues --- 0.36695 0.38802 0.39547 0.39842 0.40112 Eigenvalues --- 0.40750 0.41287 0.42038 0.42587 0.42772 Eigenvalues --- 0.43051 0.43557 0.43875 0.44185 0.44443 Eigenvalues --- 0.44676 0.44827 0.44841 0.45169 0.45190 Eigenvalues --- 0.45227 0.45326 0.45504 0.45896 0.50684 Eigenvalues --- 0.55178 0.58167 7.04256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.74187919D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.50D-05 SmlDif= 1.00D-05 RMS Error= 0.5192030259D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.40015 0.44961 0.27158 -0.22008 0.09874 Iteration 1 RMS(Cart)= 0.01902164 RMS(Int)= 0.00003958 Iteration 2 RMS(Cart)= 0.00012666 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ITry= 1 IFail=0 DXMaxC= 8.17D-02 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46246 -0.00016 0.00011 -0.00039 -0.00028 3.46218 R2 3.46175 -0.00069 -0.00004 -0.00107 -0.00111 3.46064 R3 4.17014 -0.00055 0.00139 -0.00070 0.00069 4.17083 R4 3.46275 -0.00043 -0.00004 -0.00042 -0.00047 3.46229 R5 3.46139 0.00010 0.00034 -0.00087 -0.00052 3.46087 R6 4.17139 -0.00054 0.00120 -0.00044 0.00076 4.17215 R7 2.68597 -0.00102 -0.00056 -0.00070 -0.00126 2.68471 R8 2.68754 0.00017 0.00048 -0.00082 -0.00034 2.68719 R9 2.64601 0.00001 0.00006 -0.00058 -0.00052 2.64549 R10 2.85956 -0.00020 -0.00059 -0.00036 -0.00096 2.85860 R11 2.06081 0.00002 0.00027 -0.00051 -0.00023 2.06058 R12 2.64098 0.00019 0.00042 -0.00076 -0.00034 2.64064 R13 2.64002 0.00017 0.00047 -0.00083 -0.00036 2.63966 R14 2.85685 -0.00018 -0.00052 -0.00037 -0.00090 2.85595 R15 2.06072 0.00005 0.00026 -0.00044 -0.00018 2.06054 R16 2.64522 0.00002 0.00015 -0.00059 -0.00044 2.64478 R17 2.86122 0.00013 -0.00004 -0.00057 -0.00061 2.86061 R18 2.07427 0.00019 0.00034 -0.00063 -0.00030 2.07398 R19 2.07568 -0.00005 0.00023 -0.00066 -0.00043 2.07524 R20 2.07401 -0.00013 0.00014 -0.00078 -0.00063 2.07337 R21 2.08050 -0.00011 0.00011 -0.00058 -0.00047 2.08003 R22 2.07532 -0.00010 0.00015 -0.00069 -0.00054 2.07478 R23 2.07409 -0.00009 0.00011 -0.00064 -0.00053 2.07356 R24 2.07563 0.00003 0.00026 -0.00059 -0.00034 2.07529 R25 2.07278 -0.00009 0.00021 -0.00078 -0.00057 2.07220 R26 2.07726 -0.00014 0.00006 -0.00065 -0.00059 2.07668 R27 2.68474 -0.00108 -0.00016 -0.00099 -0.00115 2.68359 R28 2.68309 -0.00051 -0.00062 0.00002 -0.00061 2.68248 R29 2.64469 -0.00028 -0.00031 -0.00028 -0.00059 2.64411 R30 2.85894 -0.00008 -0.00068 -0.00005 -0.00073 2.85821 R31 2.06168 0.00003 0.00026 -0.00050 -0.00023 2.06144 R32 2.64188 -0.00001 0.00011 -0.00055 -0.00044 2.64144 R33 2.63707 0.00025 0.00030 -0.00061 -0.00032 2.63675 R34 2.85585 -0.00028 -0.00080 -0.00020 -0.00100 2.85485 R35 2.05903 -0.00007 0.00010 -0.00034 -0.00023 2.05880 R36 2.64170 -0.00004 -0.00006 -0.00044 -0.00050 2.64120 R37 2.85480 -0.00020 -0.00062 -0.00027 -0.00089 2.85391 R38 2.07583 -0.00021 -0.00027 -0.00016 -0.00043 2.07540 R39 2.07352 -0.00016 0.00016 -0.00084 -0.00068 2.07284 R40 2.06813 0.00051 0.00055 -0.00059 -0.00005 2.06809 R41 2.07722 -0.00008 0.00009 -0.00056 -0.00047 2.07675 R42 2.07347 -0.00014 0.00003 -0.00060 -0.00057 2.07290 R43 2.07732 0.00015 0.00010 -0.00060 -0.00049 2.07683 R44 2.07085 -0.00031 -0.00040 0.00001 -0.00040 2.07045 R45 2.07245 -0.00015 -0.00003 -0.00051 -0.00053 2.07192 R46 2.07818 -0.00009 0.00029 -0.00088 -0.00059 2.07759 R47 2.68403 -0.00113 -0.00066 -0.00064 -0.00130 2.68273 R48 2.68983 -0.00043 0.00033 -0.00094 -0.00061 2.68922 R49 2.64801 0.00002 0.00013 -0.00066 -0.00053 2.64748 R50 2.85952 -0.00003 -0.00055 -0.00032 -0.00087 2.85865 R51 2.06064 0.00003 0.00027 -0.00049 -0.00022 2.06042 R52 2.63892 0.00032 0.00040 -0.00067 -0.00027 2.63865 R53 2.64201 0.00022 0.00056 -0.00091 -0.00035 2.64167 R54 2.85683 -0.00019 -0.00053 -0.00037 -0.00091 2.85593 R55 2.06092 0.00004 0.00026 -0.00045 -0.00019 2.06073 R56 2.64328 0.00004 0.00008 -0.00050 -0.00041 2.64286 R57 2.86130 0.00017 -0.00003 -0.00055 -0.00058 2.86072 R58 2.07432 -0.00003 0.00027 -0.00069 -0.00041 2.07390 R59 2.07569 -0.00002 0.00024 -0.00065 -0.00042 2.07528 R60 2.07407 -0.00016 0.00013 -0.00078 -0.00064 2.07342 R61 2.08044 -0.00012 0.00011 -0.00059 -0.00048 2.07997 R62 2.07408 -0.00009 0.00009 -0.00063 -0.00054 2.07354 R63 2.07530 -0.00011 0.00015 -0.00069 -0.00054 2.07476 R64 2.07553 0.00018 0.00031 -0.00058 -0.00027 2.07526 R65 2.07277 -0.00008 0.00021 -0.00078 -0.00057 2.07220 R66 2.07729 -0.00015 0.00005 -0.00063 -0.00059 2.07670 R67 2.68421 0.00006 0.00024 -0.00086 -0.00062 2.68359 R68 2.68302 -0.00041 -0.00053 -0.00001 -0.00054 2.68249 R69 2.64464 -0.00016 -0.00027 -0.00028 -0.00055 2.64410 R70 2.85895 -0.00018 -0.00065 -0.00012 -0.00077 2.85818 R71 2.06167 0.00003 0.00027 -0.00050 -0.00023 2.06144 R72 2.64194 -0.00013 0.00006 -0.00055 -0.00049 2.64144 R73 2.63716 -0.00001 0.00020 -0.00064 -0.00043 2.63673 R74 2.85581 -0.00026 -0.00078 -0.00020 -0.00098 2.85483 R75 2.05903 -0.00005 0.00011 -0.00033 -0.00022 2.05880 R76 2.64179 -0.00017 -0.00011 -0.00045 -0.00056 2.64123 R77 2.85464 -0.00011 -0.00050 -0.00033 -0.00083 2.85381 R78 2.07585 -0.00030 -0.00028 -0.00021 -0.00049 2.07536 R79 2.07350 -0.00013 0.00017 -0.00084 -0.00067 2.07284 R80 2.06842 -0.00001 0.00031 -0.00060 -0.00029 2.06813 R81 2.07732 0.00016 0.00011 -0.00059 -0.00049 2.07683 R82 2.07346 -0.00014 0.00003 -0.00060 -0.00057 2.07290 R83 2.07723 -0.00008 0.00009 -0.00056 -0.00047 2.07676 R84 2.07096 -0.00022 -0.00040 0.00005 -0.00035 2.07061 R85 2.07251 -0.00017 -0.00005 -0.00050 -0.00055 2.07195 R86 2.07809 -0.00004 0.00034 -0.00089 -0.00054 2.07755 A1 1.89699 0.00052 -0.00249 0.00060 -0.00190 1.89509 A2 2.03553 0.00135 0.00050 -0.00196 -0.00146 2.03406 A3 2.24290 -0.00244 -0.00099 -0.00044 -0.00144 2.24146 A4 1.89537 0.00201 -0.00076 0.00110 0.00034 1.89571 A5 2.03329 0.00027 0.00086 -0.00213 -0.00127 2.03201 A6 2.24139 -0.00253 -0.00060 0.00024 -0.00036 2.24103 A7 2.16446 -0.00127 -0.00110 -0.00101 -0.00211 2.16234 A8 2.03796 0.00097 0.00056 0.00116 0.00172 2.03968 A9 2.08049 0.00030 0.00052 -0.00019 0.00033 2.08082 A10 2.07732 0.00009 -0.00003 -0.00011 -0.00014 2.07718 A11 2.15920 -0.00108 -0.00113 -0.00015 -0.00128 2.15792 A12 2.04639 0.00099 0.00112 0.00026 0.00138 2.04776 A13 2.06864 -0.00003 -0.00025 -0.00017 -0.00041 2.06822 A14 2.13689 0.00001 -0.00002 0.00071 0.00069 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-3.13186 -0.00002 0.00196 -0.00122 0.00074 -3.13112 D84 0.00450 -0.00020 -0.00058 -0.00021 -0.00078 0.00371 D85 3.13368 -0.00003 -0.00273 0.00110 -0.00163 3.13205 D86 -0.01409 0.00029 -0.00132 0.00147 0.00015 -0.01394 D87 -0.00264 0.00015 -0.00018 0.00008 -0.00010 -0.00274 D88 3.13277 0.00046 0.00124 0.00045 0.00168 3.13445 D89 0.92616 0.00007 -0.00799 0.01264 0.00465 0.93081 D90 3.03170 0.00013 -0.00770 0.01236 0.00466 3.03636 D91 -1.15488 0.00005 -0.00783 0.01264 0.00481 -1.15007 D92 -2.22084 -0.00011 -0.01061 0.01368 0.00307 -2.21777 D93 -0.11530 -0.00005 -0.01032 0.01340 0.00308 -0.11222 D94 1.98130 -0.00013 -0.01046 0.01369 0.00323 1.98453 D95 0.02286 -0.00015 -0.00126 -0.00044 -0.00170 0.02117 D96 -3.09188 -0.00036 -0.00397 -0.00048 -0.00444 -3.09632 D97 -3.12487 0.00016 0.00014 -0.00007 0.00007 -3.12479 D98 0.04358 -0.00004 -0.00256 -0.00011 -0.00267 0.04090 D99 1.02015 -0.00008 -0.00759 0.01137 0.00379 1.02394 D100 3.12344 -0.00014 -0.00781 0.01154 0.00373 3.12717 D101 -1.05036 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-2.81683 -0.00004 -0.00010 0.00129 0.00118 -2.81564 D120 2.40908 0.00021 0.00098 0.00188 0.00286 2.41193 D121 -1.79621 -0.00000 0.00000 0.00190 0.00190 -1.79430 D122 0.29627 0.00008 0.00048 0.00176 0.00224 0.29851 D123 0.00255 -0.00000 -0.00013 0.00023 0.00010 0.00265 D124 -3.12183 -0.00001 -0.00078 0.00052 -0.00027 -3.12210 D125 -3.12165 -0.00003 0.00029 -0.00028 0.00000 -3.12165 D126 0.03715 -0.00004 -0.00037 0.00000 -0.00037 0.03678 D127 3.13612 -0.00002 -0.00009 -0.00029 -0.00038 3.13574 D128 -0.01181 0.00001 -0.00015 -0.00019 -0.00034 -0.01215 D129 -0.02265 -0.00001 0.00057 -0.00058 -0.00001 -0.02265 D130 3.11261 0.00001 0.00051 -0.00048 0.00003 3.11264 D131 1.68935 -0.00001 0.00474 -0.00685 -0.00211 1.68724 D132 -0.39866 0.00000 0.00460 -0.00658 -0.00198 -0.40064 D133 -2.51171 -0.00002 0.00448 -0.00672 -0.00224 -2.51395 D134 -1.43450 -0.00002 0.00407 -0.00654 -0.00247 -1.43698 D135 2.76067 -0.00000 0.00392 -0.00626 -0.00235 2.75833 D136 0.64762 -0.00003 0.00381 -0.00641 -0.00260 0.64502 D137 0.01228 0.00002 0.00001 0.00029 0.00030 0.01258 D138 -3.13933 -0.00010 -0.00069 -0.00016 -0.00085 -3.14018 D139 -3.13560 0.00004 -0.00006 0.00040 0.00034 -3.13526 D140 -0.00403 -0.00007 -0.00075 -0.00006 -0.00081 -0.00484 D141 1.20414 -0.00013 -0.00476 0.00221 -0.00255 1.20159 D142 -2.97320 -0.00013 -0.00500 0.00237 -0.00263 -2.97583 D143 -0.86756 -0.00009 -0.00502 0.00246 -0.00256 -0.87013 D144 -1.92710 -0.00001 -0.00403 0.00267 -0.00136 -1.92845 D145 0.17874 -0.00001 -0.00428 0.00284 -0.00144 0.17731 D146 2.28438 0.00003 -0.00430 0.00293 -0.00137 2.28301 D147 3.09044 0.00067 -0.00020 0.00036 0.00016 3.09060 D148 -0.04113 0.00037 -0.00244 0.00124 -0.00120 -0.04233 D149 -0.00673 0.00020 0.00038 -0.00077 -0.00039 -0.00712 D150 -3.13830 -0.00009 -0.00185 0.00011 -0.00174 -3.14004 D151 -3.11087 -0.00057 0.00181 -0.00054 0.00127 -3.10960 D152 0.00485 -0.00039 0.00317 0.00011 0.00328 0.00812 D153 -0.01148 -0.00009 0.00127 0.00052 0.00179 -0.00969 D154 3.10424 0.00009 0.00264 0.00116 0.00379 3.10803 D155 3.14158 -0.00022 -0.00115 0.00054 -0.00061 3.14097 D156 0.01490 -0.00007 -0.00237 0.00126 -0.00110 0.01380 D157 -0.00946 0.00006 0.00096 -0.00029 0.00067 -0.00879 D158 -3.13613 0.00021 -0.00026 0.00043 0.00018 -3.13596 D159 1.38832 0.00006 0.00177 -0.00245 -0.00068 1.38764 D160 -2.79936 0.00014 0.00217 -0.00290 -0.00073 -2.80009 D161 -0.69222 0.00005 0.00234 -0.00297 -0.00063 -0.69285 D162 -1.74336 -0.00024 -0.00044 -0.00158 -0.00202 -1.74538 D163 0.35215 -0.00016 -0.00004 -0.00203 -0.00207 0.35007 D164 2.45929 -0.00024 0.00013 -0.00210 -0.00197 2.45731 D165 -0.00431 -0.00018 0.00258 -0.00143 0.00115 -0.00317 D166 3.13109 -0.00033 0.00064 -0.00061 0.00003 3.13112 D167 -3.13087 -0.00003 0.00136 -0.00070 0.00066 -3.13022 D168 0.00453 -0.00018 -0.00058 0.00012 -0.00047 0.00406 D169 3.13234 -0.00001 -0.00189 0.00075 -0.00113 3.13120 D170 -0.01492 0.00029 -0.00083 0.00114 0.00031 -0.01461 D171 -0.00303 0.00015 0.00007 -0.00007 -0.00001 -0.00304 D172 3.13290 0.00045 0.00113 0.00031 0.00144 3.13434 D173 -1.15298 0.00004 -0.00847 0.01332 0.00486 -1.14812 D174 3.03355 0.00012 -0.00832 0.01301 0.00469 3.03824 D175 0.92803 0.00007 -0.00860 0.01331 0.00471 0.93274 D176 1.98222 -0.00012 -0.01048 0.01417 0.00369 1.98591 D177 -0.11444 -0.00004 -0.01033 0.01385 0.00353 -0.11091 D178 -2.21996 -0.00010 -0.01061 0.01415 0.00354 -2.21642 D179 0.02278 -0.00016 -0.00106 -0.00070 -0.00176 0.02102 D180 -3.09384 -0.00033 -0.00238 -0.00134 -0.00371 -3.09755 D181 -3.12444 0.00014 -0.00001 -0.00032 -0.00033 -3.12477 D182 0.04213 -0.00003 -0.00132 -0.00096 -0.00228 0.03985 D183 1.02303 -0.00006 -0.00744 0.01169 0.00425 1.02728 D184 3.12633 -0.00013 -0.00756 0.01165 0.00409 3.13042 D185 -1.04724 -0.00014 -0.00795 0.01211 0.00416 -1.04308 D186 -2.14426 0.00012 -0.00609 0.01233 0.00624 -2.13802 D187 -0.04096 0.00004 -0.00621 0.01229 0.00607 -0.03488 D188 2.06866 0.00004 -0.00660 0.01275 0.00615 2.07481 Item Value Threshold Converged? Maximum Force 0.006395 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.081707 0.001800 NO RMS Displacement 0.019038 0.001200 NO Predicted change in Energy=-5.627648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 13:54:33 2016, MaxMem= 2147483648 cpu: 16.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.40D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.658565 -0.904135 -0.509224 2 15 0 -1.660366 -0.902031 0.513548 3 6 0 3.353263 -1.523039 -0.190532 4 6 0 3.710261 -2.310091 0.937056 5 6 0 5.044290 -2.703989 1.095247 6 1 0 5.311189 -3.298045 1.969807 7 6 0 6.044677 -2.347110 0.187227 8 6 0 5.679202 -1.564850 -0.910805 9 1 0 6.442174 -1.268238 -1.631117 10 6 0 4.359220 -1.151606 -1.124434 11 6 0 2.730974 -2.726790 2.012061 12 1 0 2.042265 -1.911618 2.268344 13 6 0 7.469951 -2.812306 0.377561 14 1 0 7.608082 -3.826968 -0.026084 15 6 0 4.064982 -0.307003 -2.345731 16 1 0 3.812857 0.725814 -2.070483 17 6 0 1.686344 0.926200 -0.456979 18 6 0 2.466716 1.656026 0.478460 19 6 0 2.473587 3.053368 0.406686 20 1 0 3.075104 3.606587 1.129263 21 6 0 1.728039 3.758700 -0.542252 22 6 0 0.958374 3.024498 -1.445275 23 1 0 0.361509 3.551796 -2.188679 24 6 0 0.930198 1.627175 -1.432622 25 6 0 3.309793 1.003024 1.551056 26 1 0 4.262278 0.638203 1.143815 27 6 0 1.752768 5.268812 -0.577249 28 1 0 2.783540 5.646351 -0.629284 29 6 0 0.115882 0.911572 -2.484085 30 1 0 -0.633347 0.255685 -2.027043 31 6 0 -3.354122 -1.521273 0.190199 32 6 0 -3.707634 -2.310445 -0.935685 33 6 0 -5.041702 -2.707539 -1.094855 34 1 0 -5.306536 -3.304565 -1.967915 35 6 0 -6.043626 -2.350746 -0.190122 36 6 0 -5.681254 -1.564623 0.907533 37 1 0 -6.445500 -1.267299 1.626351 38 6 0 -4.363200 -1.149146 1.122090 39 6 0 -2.727341 -2.727949 -2.009497 40 1 0 -2.034905 -1.914867 -2.262185 41 6 0 -7.469188 -2.816348 -0.377176 42 1 0 -7.670029 -3.715056 0.225703 43 6 0 -4.071248 -0.301197 2.341690 44 1 0 -3.814638 0.729803 2.063854 45 6 0 -1.686556 0.928353 0.458043 46 6 0 -2.462913 1.657846 -0.480989 47 6 0 -2.469718 3.055228 -0.410107 48 1 0 -3.068158 3.608173 -1.135442 49 6 0 -1.727534 3.760988 0.541150 50 6 0 -0.960864 3.027189 1.447027 51 1 0 -0.365991 3.554811 2.191800 52 6 0 -0.933078 1.629836 1.435390 53 6 0 -3.300126 1.004457 -1.557910 54 1 0 -4.252945 0.635784 -1.155004 55 6 0 -1.752105 5.271120 0.575061 56 1 0 -1.294491 5.694176 -0.330165 57 6 0 -0.120957 0.914676 2.488777 58 1 0 0.631799 0.261768 2.033071 59 14 0 -0.001252 -2.265994 0.002325 60 1 0 -1.202181 5.656767 1.442307 61 1 0 -2.782920 5.648840 0.625004 62 1 0 -4.942895 -0.274729 3.006501 63 1 0 -3.212549 -0.699695 2.899823 64 1 0 -7.669494 -3.069162 -1.425967 65 1 0 -8.183786 -2.044930 -0.061451 66 1 0 -2.108206 -3.574810 -1.684659 67 1 0 -3.264665 -3.031134 -2.916815 68 1 0 -0.401636 1.632868 -3.127535 69 1 0 0.759078 0.274202 -3.107597 70 1 0 1.201317 5.653924 -1.443763 71 1 0 1.296805 5.692574 0.328483 72 1 0 3.529960 1.724815 2.347130 73 1 0 2.807063 0.138001 1.994534 74 1 0 0.392132 1.636213 3.135527 75 1 0 -0.764696 0.274269 3.108566 76 1 0 -3.519526 1.727191 -2.353339 77 1 0 -2.792942 0.141984 -2.001340 78 1 0 2.107710 -3.570197 1.686194 79 1 0 3.269135 -3.034471 2.917336 80 1 0 4.933995 -0.285654 -3.014171 81 1 0 3.202730 -0.704692 -2.898915 82 1 0 7.737450 -2.845261 1.441893 83 1 0 8.176283 -2.150912 -0.139815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1247812 0.0643502 0.0496923 Leave Link 202 at Mon Jul 4 13:54:33 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5242.2675853579 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977912756 Hartrees. Nuclear repulsion after empirical dispersion term = 5242.0697940823 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 13:54:34 2016, MaxMem= 2147483648 cpu: 2.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.20D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.97D-07 NDBF= 5165 NBFD= 5165 NRank= 5118 NBFDU= 5118 S*AI*S= 14.0847714507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1078 1087 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 13:59:59 2016, MaxMem= 2147483648 cpu: 2524.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:00:00 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000990 -0.000250 0.000086 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58411831652 Leave Link 401 at Mon Jul 4 14:00:14 2016, MaxMem= 2147483648 cpu: 114.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93160337982 DIIS: error= 5.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93160337982 IErMin= 1 ErrMin= 5.85D-04 ErrMax= 5.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-04 BMatP= 4.80D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=4.67D-03 OVMax= 4.63D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.88D-05 CP: 1.00D+00 E= -2369.93239261822 Delta-E= -0.000789238396 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93239261822 IErMin= 2 ErrMin= 5.31D-05 ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 4.80D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-02 0.992D+00 Coeff: 0.820D-02 0.992D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=1.01D-03 DE=-7.89D-04 OVMax= 2.58D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.32D-06 CP: 1.00D+00 1.00D+00 E= -2369.93236557098 Delta-E= 0.000027047239 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93239261822 IErMin= 2 ErrMin= 5.31D-05 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 4.85D-06 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 Coeff-Com: -0.176D-02 0.712D+00 0.289D+00 Coeff-En: 0.000D+00 0.796D+00 0.204D+00 Coeff: -0.769D-03 0.760D+00 0.241D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=5.88D-04 DE= 2.70D-05 OVMax= 1.79D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.93211041602 Delta-E= 0.000255154964 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93211041602 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-06 BMatP= 8.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=5.88D-04 DE= 2.55D-04 OVMax= 1.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-05 CP: 1.00D+00 E= -2369.93211807777 Delta-E= -0.000007661756 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93211807777 IErMin= 2 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 8.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D+00 0.692D+00 Coeff: 0.308D+00 0.692D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=5.82D-04 DE=-7.66D-06 OVMax= 1.43D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 1.02D+00 E= -2369.93211213336 Delta-E= 0.000005944415 Rises=F Damp=F DIIS: error= 7.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93211807777 IErMin= 2 ErrMin= 3.60D-05 ErrMax= 7.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-06 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-01 0.602D+00 0.366D+00 Coeff: 0.315D-01 0.602D+00 0.366D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=5.02D-04 DE= 5.94D-06 OVMax= 1.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.03D+00 3.95D-01 E= -2369.93212078911 Delta-E= -0.000008655748 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93212078911 IErMin= 4 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-02 0.392D+00 0.285D+00 0.331D+00 Coeff: -0.858D-02 0.392D+00 0.285D+00 0.331D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.35D-04 DE=-8.66D-06 OVMax= 5.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.03D+00 4.39D-01 4.27D-01 E= -2369.93212192715 Delta-E= -0.000001138045 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93212192715 IErMin= 5 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-02 0.226D+00 0.170D+00 0.234D+00 0.379D+00 Coeff: -0.868D-02 0.226D+00 0.170D+00 0.234D+00 0.379D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=3.96D-05 DE=-1.14D-06 OVMax= 1.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.03D+00 4.37D-01 4.92D-01 7.00D-01 E= -2369.93212199315 Delta-E= -0.000000066002 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93212199315 IErMin= 6 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 6.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02 0.108D+00 0.822D-01 0.120D+00 0.263D+00 0.432D+00 Coeff: -0.474D-02 0.108D+00 0.822D-01 0.120D+00 0.263D+00 0.432D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=1.14D-05 DE=-6.60D-08 OVMax= 3.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.75D-08 CP: 1.00D+00 1.03D+00 4.37D-01 4.74D-01 7.45D-01 CP: 7.74D-01 E= -2369.93212199919 Delta-E= -0.000000006034 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93212199919 IErMin= 7 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.395D-01 0.305D-01 0.461D-01 0.124D+00 0.325D+00 Coeff-Com: 0.437D+00 Coeff: -0.195D-02 0.395D-01 0.305D-01 0.461D-01 0.124D+00 0.325D+00 Coeff: 0.437D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=3.73D-06 DE=-6.03D-09 OVMax= 1.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.03D+00 4.38D-01 4.78D-01 7.36D-01 CP: 8.32D-01 6.65D-01 E= -2369.93212200025 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93212200025 IErMin= 8 ErrMin= 6.22D-07 ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-03 0.123D-01 0.954D-02 0.152D-01 0.503D-01 0.177D+00 Coeff-Com: 0.341D+00 0.395D+00 Coeff: -0.692D-03 0.123D-01 0.954D-02 0.152D-01 0.503D-01 0.177D+00 Coeff: 0.341D+00 0.395D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.86D-06 DE=-1.06D-09 OVMax= 5.27D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.03D+00 4.38D-01 4.77D-01 7.40D-01 CP: 8.21D-01 7.09D-01 5.28D-01 E= -2369.93212200061 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93212200061 IErMin= 9 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.363D-02 0.283D-02 0.490D-02 0.199D-01 0.848D-01 Coeff-Com: 0.191D+00 0.298D+00 0.395D+00 Coeff: -0.241D-03 0.363D-02 0.283D-02 0.490D-02 0.199D-01 0.848D-01 Coeff: 0.191D+00 0.298D+00 0.395D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=7.75D-07 DE=-3.66D-10 OVMax= 2.23D-06 SCF Done: E(RB97D) = -2369.93212200 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0031 KE= 2.362501897584D+03 PE=-1.604370076250D+04 EE= 6.069196948835D+03 Leave Link 502 at Mon Jul 4 14:04:17 2016, MaxMem= 2147483648 cpu: 1923.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 14:04:19 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 14:04:19 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 14:05:13 2016, MaxMem= 2147483648 cpu: 344.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 1.08754781D-03 8.61224550D-01 4.69444677D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000268769 0.000242693 0.000549109 2 15 -0.000305894 0.000015654 -0.000551396 3 6 -0.000054547 -0.000474047 -0.000011889 4 6 0.000087916 0.000083234 0.000149671 5 6 0.000008082 -0.000090570 -0.000102802 6 1 -0.000003744 -0.000094040 -0.000101044 7 6 -0.000249782 -0.000084501 -0.000003545 8 6 -0.000118622 0.000097941 0.000146345 9 1 -0.000079833 0.000069320 0.000095238 10 6 0.000090563 -0.000121356 -0.000095092 11 6 -0.000007836 -0.000003966 0.000006241 12 1 0.000137741 0.000072711 -0.000017522 13 6 0.000004431 -0.000008438 -0.000030162 14 1 0.000023925 -0.000033735 0.000049006 15 6 0.000196871 -0.000044012 0.000085991 16 1 0.000118033 0.000195671 -0.000137190 17 6 0.000309191 0.000138241 0.000080235 18 6 -0.000243338 0.000064794 0.000057928 19 6 0.000228565 0.000034248 -0.000243364 20 1 -0.000096452 0.000022021 -0.000110973 21 6 -0.000010240 0.000130483 0.000089071 22 6 -0.000142038 0.000059404 0.000210327 23 1 0.000037695 0.000004049 0.000055756 24 6 -0.000168001 -0.000174162 0.000060958 25 6 -0.000285275 0.000193696 0.000003874 26 1 0.000128090 -0.000040918 -0.000082703 27 6 0.000053418 -0.000034482 -0.000152531 28 1 -0.000094972 0.000022108 0.000032919 29 6 0.000011804 -0.000247564 -0.000083257 30 1 -0.000218347 0.000168326 0.000015253 31 6 0.000041421 -0.000352656 0.000164881 32 6 -0.000072602 0.000048881 -0.000126324 33 6 -0.000030801 -0.000084274 0.000125502 34 1 -0.000005467 -0.000052358 0.000131397 35 6 0.000261549 -0.000080800 -0.000006633 36 6 0.000132397 0.000056167 -0.000145305 37 1 0.000084534 0.000025179 -0.000106882 38 6 -0.000113779 -0.000037990 0.000123893 39 6 0.000008704 0.000001334 -0.000001583 40 1 -0.000121698 0.000101316 -0.000012162 41 6 0.000010275 0.000016914 0.000001849 42 1 -0.000039187 -0.000053382 -0.000020669 43 6 -0.000175129 -0.000057841 -0.000073473 44 1 -0.000088973 0.000221777 0.000057071 45 6 -0.000315435 0.000134744 -0.000110663 46 6 0.000222614 0.000027867 -0.000019167 47 6 -0.000213890 0.000114149 0.000205969 48 1 0.000096462 0.000051467 0.000098426 49 6 0.000012530 0.000091255 -0.000118974 50 6 0.000121710 -0.000023314 -0.000206188 51 1 -0.000032026 -0.000008230 -0.000058662 52 6 0.000133889 -0.000176868 0.000024960 53 6 0.000423462 0.000092932 -0.000135606 54 1 -0.000121502 0.000002065 0.000090333 55 6 -0.000051829 0.000023286 0.000148447 56 1 -0.000206672 -0.000014668 0.000259295 57 6 -0.000069220 -0.000197642 0.000153773 58 1 0.000094083 0.000135905 -0.000065857 59 14 0.000001063 -0.000018356 -0.000026286 60 1 -0.000042058 -0.000027015 -0.000039629 61 1 0.000096503 0.000003667 -0.000037514 62 1 0.000077838 0.000044154 -0.000085000 63 1 -0.000053983 -0.000024109 -0.000048847 64 1 -0.000013081 0.000007921 0.000097545 65 1 0.000027356 0.000057266 -0.000047176 66 1 -0.000041483 -0.000059403 -0.000046907 67 1 0.000005564 0.000006287 0.000095117 68 1 0.000096117 -0.000019605 -0.000045330 69 1 -0.000170713 -0.000005961 0.000108611 70 1 0.000040896 -0.000014755 0.000048686 71 1 0.000205233 -0.000109135 -0.000241495 72 1 -0.000019052 0.000062409 -0.000073368 73 1 0.000159704 -0.000079551 -0.000083930 74 1 -0.000096418 0.000005322 0.000044291 75 1 0.000153078 -0.000053896 -0.000106816 76 1 0.000020461 0.000064815 0.000054769 77 1 -0.000061605 -0.000086046 0.000057052 78 1 0.000043187 -0.000041035 0.000061594 79 1 -0.000003898 -0.000023084 -0.000092106 80 1 -0.000072733 0.000083199 0.000063260 81 1 0.000053500 -0.000007394 0.000051630 82 1 0.000019388 -0.000014458 -0.000081250 83 1 -0.000036455 0.000080744 0.000031001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551396 RMS 0.000128153 Leave Link 716 at Mon Jul 4 14:05:13 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002718185 RMS 0.000260104 Search for a local minimum. Step number 23 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26010D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 DE= -4.10D-05 DEPred=-5.63D-05 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 1.1892D-01 1.3892D-01 Trust test= 7.29D-01 RLast= 4.63D-02 DXMaxT set to 1.19D-01 ITU= 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00170 0.00459 0.00464 0.00473 0.00484 Eigenvalues --- 0.00491 0.00494 0.00496 0.00505 0.00512 Eigenvalues --- 0.00518 0.00564 0.01046 0.01177 0.01220 Eigenvalues --- 0.01273 0.01277 0.01297 0.01308 0.01352 Eigenvalues --- 0.01364 0.01385 0.01395 0.01399 0.01412 Eigenvalues --- 0.01439 0.01460 0.01498 0.01521 0.01665 Eigenvalues --- 0.01768 0.01805 0.01808 0.01924 0.01945 Eigenvalues --- 0.01951 0.01971 0.02003 0.02037 0.02039 Eigenvalues --- 0.02044 0.02048 0.02050 0.02052 0.02058 Eigenvalues --- 0.02058 0.02076 0.02081 0.02085 0.02111 Eigenvalues --- 0.02990 0.03016 0.03591 0.06213 0.06950 Eigenvalues --- 0.07001 0.07007 0.07007 0.07024 0.07033 Eigenvalues --- 0.07036 0.07045 0.07053 0.07055 0.07070 Eigenvalues --- 0.07079 0.07084 0.07096 0.07100 0.07111 Eigenvalues --- 0.07115 0.07118 0.07119 0.07125 0.07142 Eigenvalues --- 0.07157 0.07181 0.08376 0.11352 0.14436 Eigenvalues --- 0.15548 0.15773 0.15963 0.15993 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16009 0.16015 0.16036 0.16050 0.16079 Eigenvalues --- 0.16175 0.16256 0.16638 0.17922 0.19489 Eigenvalues --- 0.20207 0.20688 0.22355 0.22768 0.23441 Eigenvalues --- 0.23457 0.23465 0.23480 0.23487 0.23491 Eigenvalues --- 0.23492 0.23762 0.23870 0.23906 0.24014 Eigenvalues --- 0.24584 0.24610 0.24910 0.24978 0.24987 Eigenvalues --- 0.24989 0.24991 0.24994 0.24995 0.24996 Eigenvalues --- 0.24998 0.24999 0.25000 0.25050 0.25922 Eigenvalues --- 0.27746 0.28630 0.28848 0.29322 0.29797 Eigenvalues --- 0.30060 0.30074 0.30163 0.30293 0.30335 Eigenvalues --- 0.30352 0.30391 0.30582 0.30815 0.31373 Eigenvalues --- 0.31615 0.32404 0.33211 0.33214 0.33227 Eigenvalues --- 0.33230 0.33303 0.33315 0.33350 0.33359 Eigenvalues --- 0.33368 0.33410 0.33414 0.33419 0.33422 Eigenvalues --- 0.33428 0.33432 0.33444 0.33455 0.33460 Eigenvalues --- 0.33464 0.33465 0.33473 0.33489 0.33499 Eigenvalues --- 0.33503 0.33523 0.33549 0.33592 0.33607 Eigenvalues --- 0.33618 0.33710 0.33775 0.33820 0.34030 Eigenvalues --- 0.34463 0.34467 0.34528 0.34541 0.34549 Eigenvalues --- 0.34578 0.34732 0.34757 0.35641 0.36293 Eigenvalues --- 0.37349 0.38933 0.39206 0.39852 0.40110 Eigenvalues --- 0.40308 0.41244 0.42284 0.42760 0.42773 Eigenvalues --- 0.43051 0.43533 0.44186 0.44237 0.44436 Eigenvalues --- 0.44681 0.44833 0.45105 0.45169 0.45194 Eigenvalues --- 0.45226 0.45470 0.45504 0.49388 0.50991 Eigenvalues --- 0.55453 0.59026 4.79816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.54712120D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.28D-05 SmlDif= 1.00D-05 RMS Error= 0.3400120843D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.66931 0.17614 0.21658 0.03099 -0.09303 Iteration 1 RMS(Cart)= 0.00804662 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 ITry= 1 IFail=0 DXMaxC= 3.17D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46218 -0.00003 0.00008 0.00024 0.00032 3.46250 R2 3.46064 0.00024 0.00029 0.00042 0.00071 3.46135 R3 4.17083 -0.00012 -0.00007 -0.00194 -0.00201 4.16883 R4 3.46229 -0.00000 0.00009 0.00021 0.00030 3.46259 R5 3.46087 0.00013 0.00022 0.00043 0.00065 3.46152 R6 4.17215 -0.00015 -0.00013 -0.00189 -0.00202 4.17013 R7 2.68471 -0.00017 0.00044 -0.00010 0.00034 2.68505 R8 2.68719 -0.00020 0.00025 0.00009 0.00034 2.68753 R9 2.64549 0.00025 0.00019 0.00017 0.00036 2.64585 R10 2.85860 0.00014 0.00027 0.00056 0.00083 2.85943 R11 2.06058 0.00014 0.00013 -0.00002 0.00011 2.06068 R12 2.64064 0.00042 0.00018 0.00010 0.00028 2.64092 R13 2.63966 0.00036 0.00021 0.00003 0.00024 2.63989 R14 2.85595 -0.00001 0.00031 0.00048 0.00079 2.85674 R15 2.06054 0.00014 0.00010 0.00000 0.00010 2.06065 R16 2.64478 0.00018 0.00019 0.00008 0.00027 2.64505 R17 2.86061 0.00025 0.00024 0.00055 0.00078 2.86139 R18 2.07398 0.00015 0.00019 0.00010 0.00029 2.07427 R19 2.07524 0.00008 0.00022 -0.00005 0.00017 2.07541 R20 2.07337 0.00008 0.00029 0.00003 0.00032 2.07369 R21 2.08003 0.00005 0.00021 -0.00003 0.00018 2.08021 R22 2.07478 0.00008 0.00024 0.00001 0.00025 2.07503 R23 2.07356 0.00009 0.00024 0.00005 0.00029 2.07385 R24 2.07529 0.00026 0.00018 0.00007 0.00025 2.07554 R25 2.07220 0.00011 0.00027 0.00003 0.00030 2.07251 R26 2.07668 0.00007 0.00024 0.00001 0.00026 2.07694 R27 2.68359 0.00044 0.00037 0.00021 0.00058 2.68418 R28 2.68248 -0.00030 0.00022 0.00006 0.00028 2.68276 R29 2.64411 0.00002 0.00014 0.00026 0.00040 2.64450 R30 2.85821 0.00009 0.00017 0.00056 0.00073 2.85893 R31 2.06144 0.00014 0.00013 -0.00003 0.00010 2.06154 R32 2.64144 0.00005 0.00014 0.00010 0.00024 2.64168 R33 2.63675 0.00021 0.00016 0.00011 0.00027 2.63702 R34 2.85485 -0.00009 0.00028 0.00058 0.00086 2.85571 R35 2.05880 0.00006 0.00008 0.00006 0.00013 2.05893 R36 2.64120 0.00014 0.00016 0.00013 0.00030 2.64150 R37 2.85391 -0.00010 0.00024 0.00069 0.00094 2.85484 R38 2.07540 -0.00013 0.00014 -0.00009 0.00005 2.07545 R39 2.07284 0.00010 0.00031 0.00004 0.00035 2.07319 R40 2.06809 0.00016 0.00014 0.00018 0.00033 2.06841 R41 2.07675 0.00009 0.00021 0.00006 0.00027 2.07702 R42 2.07290 0.00005 0.00023 0.00006 0.00029 2.07319 R43 2.07683 0.00028 0.00022 0.00004 0.00027 2.07710 R44 2.07045 -0.00027 0.00013 0.00006 0.00020 2.07065 R45 2.07192 0.00001 0.00021 0.00010 0.00031 2.07223 R46 2.07759 0.00018 0.00028 -0.00006 0.00022 2.07781 R47 2.68273 -0.00014 0.00042 -0.00007 0.00035 2.68309 R48 2.68922 -0.00015 0.00028 0.00002 0.00030 2.68952 R49 2.64748 0.00023 0.00021 0.00011 0.00032 2.64779 R50 2.85865 0.00012 0.00027 0.00058 0.00085 2.85949 R51 2.06042 0.00014 0.00012 -0.00001 0.00011 2.06053 R52 2.63865 0.00042 0.00016 0.00016 0.00032 2.63897 R53 2.64167 0.00034 0.00022 -0.00002 0.00020 2.64187 R54 2.85593 -0.00001 0.00031 0.00048 0.00079 2.85672 R55 2.06073 0.00014 0.00011 -0.00000 0.00010 2.06083 R56 2.64286 0.00020 0.00017 0.00015 0.00032 2.64318 R57 2.86072 0.00024 0.00023 0.00056 0.00079 2.86151 R58 2.07390 0.00015 0.00021 0.00008 0.00029 2.07419 R59 2.07528 0.00008 0.00021 -0.00004 0.00018 2.07545 R60 2.07342 0.00009 0.00029 0.00003 0.00032 2.07374 R61 2.07997 0.00005 0.00022 -0.00003 0.00019 2.08015 R62 2.07354 0.00009 0.00024 0.00006 0.00030 2.07384 R63 2.07476 0.00007 0.00024 -0.00000 0.00024 2.07500 R64 2.07526 0.00024 0.00017 0.00007 0.00024 2.07551 R65 2.07220 0.00011 0.00027 0.00004 0.00031 2.07250 R66 2.07670 0.00008 0.00024 0.00001 0.00025 2.07696 R67 2.68359 0.00039 0.00031 0.00025 0.00056 2.68415 R68 2.68249 -0.00021 0.00022 0.00000 0.00022 2.68271 R69 2.64410 -0.00001 0.00014 0.00025 0.00039 2.64448 R70 2.85818 0.00016 0.00018 0.00053 0.00071 2.85888 R71 2.06144 0.00014 0.00013 -0.00003 0.00010 2.06154 R72 2.64144 0.00007 0.00015 0.00012 0.00027 2.64171 R73 2.63673 0.00024 0.00017 0.00012 0.00028 2.63702 R74 2.85483 -0.00009 0.00028 0.00059 0.00086 2.85570 R75 2.05880 0.00006 0.00008 0.00006 0.00013 2.05893 R76 2.64123 0.00015 0.00017 0.00013 0.00030 2.64152 R77 2.85381 0.00001 0.00024 0.00068 0.00092 2.85473 R78 2.07536 -0.00013 0.00015 -0.00013 0.00002 2.07538 R79 2.07284 0.00009 0.00031 0.00003 0.00034 2.07318 R80 2.06813 0.00012 0.00016 0.00020 0.00035 2.06848 R81 2.07683 0.00027 0.00022 0.00004 0.00026 2.07709 R82 2.07290 0.00005 0.00023 0.00006 0.00029 2.07318 R83 2.07676 0.00009 0.00021 0.00006 0.00027 2.07703 R84 2.07061 -0.00017 0.00012 0.00011 0.00023 2.07084 R85 2.07195 0.00001 0.00021 0.00010 0.00031 2.07227 R86 2.07755 0.00017 0.00028 -0.00006 0.00022 2.07776 A1 1.89509 0.00104 -0.00003 0.00097 0.00094 1.89603 A2 2.03406 0.00025 0.00057 -0.00245 -0.00187 2.03219 A3 2.24146 -0.00150 0.00038 0.00102 0.00141 2.24287 A4 1.89571 0.00066 -0.00023 0.00072 0.00049 1.89620 A5 2.03201 0.00059 0.00058 -0.00250 -0.00192 2.03009 A6 2.24103 -0.00145 0.00019 0.00140 0.00160 2.24263 A7 2.16234 0.00041 0.00058 0.00003 0.00062 2.16296 A8 2.03968 -0.00068 -0.00049 0.00016 -0.00033 2.03935 A9 2.08082 0.00027 -0.00008 -0.00025 -0.00033 2.08049 A10 2.07718 -0.00011 0.00008 0.00016 0.00025 2.07743 A11 2.15792 -0.00014 0.00032 -0.00020 0.00012 2.15804 A12 2.04776 0.00025 -0.00040 0.00001 -0.00039 2.04737 A13 2.06822 0.00000 0.00015 0.00021 0.00036 2.06859 A14 2.13758 -0.00005 -0.00032 -0.00020 -0.00052 2.13706 A15 2.07725 0.00005 0.00017 -0.00002 0.00015 2.07741 A16 2.05614 0.00001 0.00051 0.00032 0.00083 2.05698 A17 2.11146 -0.00002 -0.00027 -0.00018 -0.00045 2.11101 A18 2.11546 0.00001 -0.00024 -0.00014 -0.00038 2.11508 A19 2.08122 0.00013 0.00017 0.00023 0.00040 2.08162 A20 2.13189 -0.00020 -0.00040 -0.00046 -0.00086 2.13102 A21 2.07007 0.00007 0.00023 0.00023 0.00046 2.07053 A22 2.08269 0.00008 0.00020 0.00043 0.00063 2.08332 A23 2.13897 -0.00051 -0.00025 -0.00043 -0.00068 2.13829 A24 2.06146 0.00043 0.00005 -0.00001 0.00004 2.06150 A25 1.94721 0.00002 -0.00009 -0.00034 -0.00043 1.94678 A26 1.94776 -0.00006 -0.00024 -0.00009 -0.00032 1.94744 A27 1.92417 0.00007 -0.00011 -0.00013 -0.00024 1.92393 A28 1.85833 -0.00002 0.00034 0.00036 0.00070 1.85902 A29 1.90013 -0.00002 0.00001 -0.00000 0.00001 1.90014 A30 1.88372 0.00001 0.00011 0.00023 0.00034 1.88406 A31 1.93469 -0.00004 -0.00019 -0.00040 -0.00059 1.93410 A32 1.94024 -0.00003 -0.00009 -0.00018 -0.00027 1.93997 A33 1.94137 -0.00003 -0.00010 -0.00015 -0.00025 1.94112 A34 1.87261 0.00004 0.00018 0.00044 0.00063 1.87323 A35 1.87753 0.00003 0.00019 0.00023 0.00042 1.87795 A36 1.89477 0.00003 0.00004 0.00010 0.00014 1.89491 A37 1.94673 -0.00010 -0.00035 -0.00050 -0.00085 1.94588 A38 1.92690 0.00011 -0.00008 0.00004 -0.00004 1.92686 A39 1.93555 0.00002 -0.00016 -0.00021 -0.00037 1.93519 A40 1.89274 -0.00000 0.00025 0.00025 0.00050 1.89324 A41 1.86124 -0.00001 0.00025 0.00029 0.00054 1.86178 A42 1.89864 -0.00002 0.00012 0.00016 0.00028 1.89892 A43 2.14217 0.00053 0.00026 0.00110 0.00136 2.14353 A44 2.05541 -0.00051 -0.00013 -0.00081 -0.00095 2.05447 A45 2.08481 -0.00001 -0.00013 -0.00018 -0.00030 2.08451 A46 2.07391 -0.00003 0.00012 0.00009 0.00021 2.07412 A47 2.15503 0.00033 0.00015 0.00029 0.00044 2.15546 A48 2.05421 -0.00030 -0.00026 -0.00036 -0.00062 2.05359 A49 2.06598 -0.00003 0.00017 0.00017 0.00034 2.06632 A50 2.13665 -0.00002 -0.00034 -0.00020 -0.00054 2.13611 A51 2.08047 0.00005 0.00017 0.00003 0.00020 2.08066 A52 2.05789 0.00004 0.00055 0.00034 0.00089 2.05878 A53 2.10761 -0.00025 -0.00039 -0.00029 -0.00068 2.10693 A54 2.11767 0.00021 -0.00016 -0.00006 -0.00022 2.11745 A55 2.08189 0.00008 0.00018 0.00022 0.00039 2.08229 A56 2.13096 -0.00009 -0.00047 -0.00036 -0.00083 2.13013 A57 2.07032 0.00001 0.00029 0.00015 0.00044 2.07077 A58 2.08194 0.00011 0.00026 0.00034 0.00060 2.08255 A59 2.13148 -0.00037 -0.00031 -0.00037 -0.00067 2.13080 A60 2.06950 0.00027 0.00004 0.00005 0.00009 2.06959 A61 1.94323 0.00013 -0.00016 -0.00000 -0.00017 1.94306 A62 1.92032 -0.00002 -0.00007 -0.00021 -0.00028 1.92004 A63 1.95257 -0.00010 -0.00032 -0.00024 -0.00056 1.95201 A64 1.88980 -0.00001 0.00022 0.00035 0.00057 1.89037 A65 1.86095 0.00001 0.00027 0.00026 0.00053 1.86148 A66 1.89465 -0.00000 0.00009 -0.00012 -0.00003 1.89463 A67 1.93890 0.00004 -0.00018 -0.00011 -0.00029 1.93862 A68 1.94015 -0.00002 -0.00006 -0.00016 -0.00021 1.93993 A69 1.93858 -0.00026 -0.00016 -0.00051 -0.00067 1.93791 A70 1.88969 0.00003 0.00014 0.00007 0.00021 1.88990 A71 1.87098 0.00013 0.00023 0.00045 0.00069 1.87167 A72 1.88292 0.00009 0.00004 0.00030 0.00034 1.88325 A73 1.94115 -0.00009 -0.00016 0.00032 0.00016 1.94131 A74 1.92984 0.00005 -0.00004 -0.00020 -0.00024 1.92960 A75 1.93275 -0.00007 -0.00038 -0.00035 -0.00074 1.93201 A76 1.89216 -0.00000 0.00001 -0.00011 -0.00010 1.89206 A77 1.86460 0.00008 0.00041 0.00022 0.00063 1.86523 A78 1.90149 0.00003 0.00019 0.00014 0.00033 1.90182 A79 2.16283 0.00031 0.00054 -0.00002 0.00051 2.16335 A80 2.03932 -0.00056 -0.00044 0.00020 -0.00024 2.03907 A81 2.08075 0.00024 -0.00009 -0.00022 -0.00031 2.08043 A82 2.07692 -0.00008 0.00010 0.00019 0.00029 2.07720 A83 2.15918 -0.00016 0.00029 -0.00026 0.00003 2.15921 A84 2.04677 0.00024 -0.00039 0.00005 -0.00034 2.04643 A85 2.06857 -0.00000 0.00017 0.00021 0.00038 2.06894 A86 2.13795 -0.00006 -0.00033 -0.00024 -0.00057 2.13738 A87 2.07654 0.00006 0.00015 0.00003 0.00019 2.07673 A88 2.05608 0.00001 0.00051 0.00033 0.00084 2.05693 A89 2.11522 -0.00004 -0.00021 -0.00024 -0.00045 2.11477 A90 2.11175 0.00003 -0.00030 -0.00008 -0.00038 2.11137 A91 2.08202 0.00011 0.00018 0.00019 0.00037 2.08239 A92 2.13156 -0.00018 -0.00039 -0.00044 -0.00083 2.13073 A93 2.06959 0.00006 0.00021 0.00025 0.00046 2.07005 A94 2.08303 0.00007 0.00020 0.00038 0.00058 2.08361 A95 2.13802 -0.00042 -0.00021 -0.00041 -0.00062 2.13739 A96 2.06208 0.00036 0.00002 0.00002 0.00003 2.06211 A97 1.94747 -0.00000 -0.00014 -0.00029 -0.00043 1.94704 A98 1.94787 -0.00006 -0.00022 -0.00012 -0.00034 1.94754 A99 1.92400 0.00007 -0.00010 -0.00013 -0.00023 1.92377 A100 1.85846 -0.00001 0.00035 0.00032 0.00067 1.85913 A101 1.90002 -0.00002 0.00001 -0.00001 0.00001 1.90003 A102 1.88348 0.00001 0.00012 0.00026 0.00038 1.88385 A103 1.93465 -0.00005 -0.00018 -0.00038 -0.00056 1.93409 A104 1.94065 -0.00002 -0.00008 -0.00017 -0.00024 1.94041 A105 1.94109 -0.00003 -0.00013 -0.00015 -0.00028 1.94081 A106 1.87769 0.00003 0.00019 0.00017 0.00036 1.87805 A107 1.87279 0.00004 0.00018 0.00046 0.00064 1.87342 A108 1.89435 0.00003 0.00004 0.00012 0.00015 1.89450 A109 1.94670 -0.00008 -0.00034 -0.00049 -0.00084 1.94586 A110 1.92693 0.00009 -0.00010 0.00005 -0.00005 1.92688 A111 1.93558 0.00002 -0.00016 -0.00022 -0.00038 1.93521 A112 1.89280 -0.00001 0.00025 0.00025 0.00050 1.89329 A113 1.86120 -0.00000 0.00027 0.00029 0.00056 1.86176 A114 1.89859 -0.00002 0.00011 0.00016 0.00027 1.89886 A115 2.14273 0.00013 0.00008 0.00110 0.00117 2.14391 A116 2.05492 -0.00019 0.00002 -0.00083 -0.00082 2.05410 A117 2.08473 0.00007 -0.00009 -0.00014 -0.00024 2.08449 A118 2.07395 -0.00004 0.00013 0.00007 0.00020 2.07414 A119 2.15498 0.00024 0.00006 0.00022 0.00028 2.15526 A120 2.05422 -0.00020 -0.00019 -0.00027 -0.00046 2.05376 A121 2.06600 -0.00002 0.00018 0.00018 0.00036 2.06636 A122 2.13667 -0.00004 -0.00036 -0.00022 -0.00058 2.13609 A123 2.08043 0.00006 0.00018 0.00004 0.00021 2.08064 A124 2.05787 0.00006 0.00056 0.00035 0.00091 2.05879 A125 2.10756 -0.00026 -0.00039 -0.00031 -0.00070 2.10686 A126 2.11773 0.00019 -0.00017 -0.00005 -0.00022 2.11751 A127 2.08191 0.00006 0.00017 0.00021 0.00038 2.08230 A128 2.13094 -0.00006 -0.00047 -0.00037 -0.00084 2.13009 A129 2.07033 -0.00000 0.00030 0.00016 0.00046 2.07079 A130 2.08201 0.00001 0.00023 0.00034 0.00057 2.08258 A131 2.13138 -0.00019 -0.00027 -0.00048 -0.00075 2.13063 A132 2.06956 0.00018 0.00003 0.00018 0.00021 2.06976 A133 1.94340 0.00010 -0.00025 0.00014 -0.00011 1.94330 A134 1.92028 -0.00000 -0.00006 -0.00016 -0.00022 1.92006 A135 1.95241 -0.00003 -0.00024 -0.00047 -0.00071 1.95169 A136 1.88987 -0.00002 0.00021 0.00039 0.00060 1.89047 A137 1.86102 -0.00005 0.00026 0.00022 0.00048 1.86150 A138 1.89455 0.00000 0.00010 -0.00008 0.00002 1.89457 A139 1.93856 -0.00026 -0.00016 -0.00049 -0.00066 1.93791 A140 1.94017 -0.00002 -0.00006 -0.00015 -0.00021 1.93996 A141 1.93890 0.00004 -0.00018 -0.00012 -0.00030 1.93860 A142 1.88297 0.00009 0.00004 0.00031 0.00034 1.88331 A143 1.87097 0.00013 0.00024 0.00044 0.00068 1.87165 A144 1.88964 0.00003 0.00014 0.00006 0.00020 1.88985 A145 1.94070 -0.00004 -0.00010 0.00003 -0.00006 1.94064 A146 1.92993 0.00002 -0.00004 -0.00016 -0.00020 1.92973 A147 1.93286 -0.00003 -0.00043 -0.00019 -0.00062 1.93224 A148 1.89227 -0.00005 0.00003 -0.00012 -0.00009 1.89218 A149 1.86464 0.00008 0.00040 0.00025 0.00065 1.86528 A150 1.90160 0.00002 0.00017 0.00020 0.00037 1.90197 A151 1.81070 -0.00272 0.00099 -0.00078 0.00021 1.81090 D1 2.03116 -0.00025 0.00206 -0.00438 -0.00231 2.02885 D2 -1.08200 -0.00020 0.00143 -0.00199 -0.00057 -1.08256 D3 -0.66138 0.00055 0.00024 -0.00390 -0.00366 -0.66504 D4 2.50865 0.00060 -0.00040 -0.00152 -0.00191 2.50674 D5 -0.67675 -0.00065 -0.00265 -0.00485 -0.00749 -0.68424 D6 2.42177 -0.00033 -0.00275 -0.00168 -0.00443 2.41734 D7 1.94617 -0.00085 -0.00050 -0.00657 -0.00706 1.93910 D8 -1.23850 -0.00053 -0.00060 -0.00341 -0.00400 -1.24250 D9 2.62915 0.00029 0.00313 -0.00077 0.00235 2.63150 D10 0.04056 0.00036 0.00098 0.00014 0.00112 0.04169 D11 2.03183 -0.00033 0.00045 -0.00240 -0.00195 2.02988 D12 -1.08367 -0.00027 0.00003 -0.00015 -0.00012 -1.08380 D13 -0.65725 0.00047 -0.00058 -0.00220 -0.00277 -0.66002 D14 2.51043 0.00053 -0.00100 0.00006 -0.00094 2.50949 D15 -0.67671 -0.00019 -0.00133 -0.00461 -0.00594 -0.68266 D16 2.42171 0.00014 -0.00142 -0.00134 -0.00275 2.41895 D17 1.94171 -0.00030 -0.00004 -0.00621 -0.00625 1.93547 D18 -1.24305 0.00003 -0.00012 -0.00294 -0.00306 -1.24611 D19 2.62679 0.00078 0.00221 0.00029 0.00251 2.62929 D20 0.04230 0.00094 0.00104 0.00110 0.00214 0.04444 D21 -3.11720 0.00006 -0.00068 0.00202 0.00134 -3.11586 D22 -0.00356 0.00007 -0.00067 0.00098 0.00031 -0.00325 D23 -0.00467 -0.00001 -0.00004 -0.00041 -0.00045 -0.00512 D24 3.10897 0.00000 -0.00002 -0.00145 -0.00148 3.10750 D25 3.11068 -0.00004 0.00058 -0.00186 -0.00128 3.10940 D26 -0.01918 0.00003 0.00071 -0.00079 -0.00008 -0.01926 D27 -0.00387 0.00001 -0.00003 0.00040 0.00037 -0.00351 D28 -3.13373 0.00008 0.00009 0.00147 0.00156 -3.13217 D29 3.12928 0.00000 0.00001 -0.00012 -0.00011 3.12916 D30 0.00525 0.00001 0.00011 0.00017 0.00027 0.00552 D31 0.01388 -0.00000 -0.00002 0.00086 0.00084 0.01472 D32 -3.11015 0.00000 0.00008 0.00115 0.00123 -3.10892 D33 -0.70941 0.00004 -0.00069 -0.00022 -0.00091 -0.71031 D34 1.36712 -0.00001 -0.00048 -0.00005 -0.00052 1.36659 D35 -2.82292 0.00001 -0.00056 0.00010 -0.00046 -2.82338 D36 2.40467 0.00005 -0.00067 -0.00124 -0.00191 2.40276 D37 -1.80199 -0.00000 -0.00046 -0.00107 -0.00153 -1.80352 D38 0.29116 0.00002 -0.00054 -0.00092 -0.00147 0.28969 D39 0.00286 -0.00000 -0.00010 0.00009 -0.00001 0.00286 D40 -3.12186 -0.00002 -0.00000 -0.00016 -0.00016 -3.12202 D41 -3.12108 0.00000 0.00000 0.00038 0.00038 -3.12070 D42 0.03738 -0.00001 0.00010 0.00013 0.00023 0.03761 D43 3.13576 -0.00002 0.00006 -0.00046 -0.00039 3.13537 D44 -0.01188 0.00000 0.00003 -0.00010 -0.00007 -0.01195 D45 -0.02274 -0.00000 -0.00003 -0.00021 -0.00024 -0.02298 D46 3.11280 0.00002 -0.00007 0.00015 0.00008 3.11288 D47 1.45762 0.00002 -0.00140 0.00338 0.00198 1.45960 D48 -0.62362 0.00002 -0.00145 0.00321 0.00176 -0.62186 D49 -2.73738 0.00001 -0.00136 0.00331 0.00195 -2.73544 D50 -1.66653 0.00000 -0.00131 0.00312 0.00181 -1.66471 D51 2.53542 0.00000 -0.00135 0.00295 0.00159 2.53701 D52 0.42165 -0.00000 -0.00127 0.00305 0.00178 0.42343 D53 0.01246 -0.00001 0.00003 -0.00015 -0.00011 0.01235 D54 -3.14035 -0.00007 -0.00009 -0.00117 -0.00126 3.14158 D55 -3.13515 0.00002 -0.00000 0.00021 0.00021 -3.13494 D56 -0.00477 -0.00005 -0.00012 -0.00081 -0.00094 -0.00571 D57 1.20707 -0.00008 -0.00050 -0.00086 -0.00136 1.20571 D58 -2.97042 -0.00008 -0.00047 -0.00086 -0.00133 -2.97175 D59 -0.86469 -0.00003 -0.00048 -0.00076 -0.00125 -0.86594 D60 -1.92292 -0.00002 -0.00037 0.00019 -0.00018 -1.92310 D61 0.18278 -0.00001 -0.00035 0.00020 -0.00015 0.18263 D62 2.28851 0.00004 -0.00036 0.00029 -0.00007 2.28844 D63 3.09189 0.00057 -0.00037 0.00368 0.00331 3.09519 D64 -0.03936 0.00027 -0.00080 0.00078 -0.00002 -0.03938 D65 -0.00593 0.00025 -0.00027 0.00048 0.00021 -0.00573 D66 -3.13718 -0.00005 -0.00070 -0.00242 -0.00312 -3.14030 D67 -3.11076 -0.00051 0.00020 -0.00251 -0.00231 -3.11307 D68 0.00583 -0.00046 -0.00007 -0.00126 -0.00133 0.00450 D69 -0.01078 -0.00019 0.00011 0.00058 0.00069 -0.01009 D70 3.10582 -0.00014 -0.00016 0.00182 0.00167 3.10748 D71 3.14095 -0.00022 -0.00003 -0.00099 -0.00102 3.13993 D72 0.01344 -0.00007 0.00012 -0.00059 -0.00047 0.01297 D73 -0.01039 0.00007 0.00038 0.00174 0.00212 -0.00828 D74 -3.13789 0.00022 0.00053 0.00214 0.00266 -3.13523 D75 1.39081 0.00009 0.00085 -0.00401 -0.00316 1.38765 D76 -2.79710 0.00014 0.00097 -0.00371 -0.00274 -2.79984 D77 -0.68958 0.00006 0.00083 -0.00417 -0.00334 -0.69293 D78 -1.74055 -0.00021 0.00042 -0.00688 -0.00645 -1.74700 D79 0.35473 -0.00016 0.00054 -0.00658 -0.00603 0.34870 D80 2.46224 -0.00024 0.00040 -0.00704 -0.00663 2.45561 D81 -0.00374 -0.00018 0.00019 -0.00037 -0.00018 -0.00392 D82 3.13110 -0.00029 -0.00000 -0.00152 -0.00152 3.12958 D83 -3.13112 -0.00003 0.00034 0.00003 0.00037 -3.13075 D84 0.00371 -0.00014 0.00015 -0.00112 -0.00097 0.00274 D85 3.13205 0.00005 -0.00030 -0.00060 -0.00089 3.13116 D86 -0.01394 0.00026 -0.00035 0.00149 0.00114 -0.01280 D87 -0.00274 0.00017 -0.00010 0.00057 0.00046 -0.00228 D88 3.13445 0.00037 -0.00016 0.00265 0.00250 3.13695 D89 0.93081 0.00005 -0.00260 0.00875 0.00615 0.93696 D90 3.03636 0.00010 -0.00258 0.00866 0.00608 3.04244 D91 -1.15007 0.00003 -0.00267 0.00858 0.00591 -1.14416 D92 -2.21777 -0.00006 -0.00279 0.00756 0.00476 -2.21301 D93 -0.11222 -0.00002 -0.00277 0.00747 0.00470 -0.10753 D94 1.98453 -0.00009 -0.00287 0.00739 0.00453 1.98906 D95 0.02117 -0.00007 0.00020 -0.00160 -0.00140 0.01977 D96 -3.09632 -0.00011 0.00047 -0.00280 -0.00233 -3.09865 D97 -3.12479 0.00013 0.00015 0.00047 0.00062 -3.12418 D98 0.04090 0.00009 0.00041 -0.00073 -0.00031 0.04059 D99 1.02394 -0.00008 -0.00135 -0.00616 -0.00751 1.01643 D100 3.12717 -0.00011 -0.00147 -0.00622 -0.00769 3.11948 D101 -1.04659 -0.00008 -0.00151 -0.00641 -0.00792 -1.05452 D102 -2.14248 -0.00003 -0.00161 -0.00492 -0.00653 -2.14901 D103 -0.03925 -0.00007 -0.00173 -0.00498 -0.00671 -0.04596 D104 2.07017 -0.00003 -0.00178 -0.00516 -0.00694 2.06323 D105 -3.12052 0.00005 -0.00058 0.00193 0.00135 -3.11917 D106 -0.00681 0.00005 -0.00077 0.00127 0.00050 -0.00632 D107 -0.00560 -0.00002 -0.00015 -0.00037 -0.00052 -0.00612 D108 3.10810 -0.00002 -0.00034 -0.00102 -0.00137 3.10673 D109 3.11339 -0.00003 0.00049 -0.00182 -0.00134 3.11206 D110 -0.01652 0.00002 0.00048 -0.00064 -0.00016 -0.01667 D111 -0.00339 0.00002 0.00007 0.00032 0.00039 -0.00300 D112 -3.13330 0.00007 0.00007 0.00150 0.00157 -3.13173 D113 3.13043 0.00000 -0.00001 -0.00006 -0.00007 3.13036 D114 0.00606 0.00001 0.00016 0.00017 0.00033 0.00639 D115 0.01494 0.00000 0.00016 0.00056 0.00072 0.01566 D116 -3.10943 0.00001 0.00034 0.00078 0.00112 -3.10831 D117 -0.70221 0.00004 -0.00070 -0.00051 -0.00121 -0.70343 D118 1.37473 -0.00001 -0.00049 -0.00039 -0.00088 1.37386 D119 -2.81564 0.00001 -0.00055 -0.00022 -0.00078 -2.81642 D120 2.41193 0.00004 -0.00089 -0.00116 -0.00204 2.40989 D121 -1.79430 -0.00001 -0.00068 -0.00103 -0.00171 -1.79601 D122 0.29851 0.00001 -0.00074 -0.00087 -0.00161 0.29690 D123 0.00265 0.00000 -0.00010 0.00010 -0.00000 0.00265 D124 -3.12210 -0.00001 -0.00008 -0.00008 -0.00016 -3.12226 D125 -3.12165 0.00001 0.00007 0.00032 0.00040 -3.12125 D126 0.03678 -0.00000 0.00010 0.00014 0.00024 0.03702 D127 3.13574 -0.00002 0.00006 -0.00048 -0.00042 3.13532 D128 -0.01215 -0.00000 0.00003 -0.00015 -0.00012 -0.01227 D129 -0.02265 -0.00000 0.00004 -0.00031 -0.00027 -0.02292 D130 3.11264 0.00001 0.00001 0.00003 0.00003 3.11267 D131 1.68724 -0.00001 0.00145 -0.00372 -0.00228 1.68496 D132 -0.40064 0.00000 0.00137 -0.00357 -0.00220 -0.40284 D133 -2.51395 -0.00001 0.00147 -0.00350 -0.00203 -2.51598 D134 -1.43698 -0.00002 0.00147 -0.00391 -0.00245 -1.43943 D135 2.75833 -0.00001 0.00139 -0.00376 -0.00237 2.75596 D136 0.64502 -0.00002 0.00149 -0.00369 -0.00220 0.64282 D137 0.01258 -0.00001 -0.00002 -0.00005 -0.00007 0.01251 D138 -3.14018 -0.00006 -0.00002 -0.00119 -0.00121 -3.14139 D139 -3.13526 0.00001 -0.00005 0.00028 0.00022 -3.13504 D140 -0.00484 -0.00004 -0.00005 -0.00086 -0.00091 -0.00575 D141 1.20159 -0.00006 -0.00037 -0.00088 -0.00125 1.20034 D142 -2.97583 -0.00006 -0.00036 -0.00086 -0.00122 -2.97705 D143 -0.87013 -0.00002 -0.00038 -0.00078 -0.00116 -0.87128 D144 -1.92845 -0.00001 -0.00038 0.00029 -0.00009 -1.92854 D145 0.17731 -0.00001 -0.00036 0.00031 -0.00005 0.17725 D146 2.28301 0.00003 -0.00039 0.00039 0.00000 2.28302 D147 3.09060 0.00062 -0.00018 0.00328 0.00310 3.09369 D148 -0.04233 0.00044 -0.00040 0.00038 -0.00002 -0.04235 D149 -0.00712 0.00029 -0.00010 -0.00003 -0.00013 -0.00725 D150 -3.14004 0.00012 -0.00031 -0.00293 -0.00325 3.13990 D151 -3.10960 -0.00052 -0.00001 -0.00213 -0.00215 -3.11175 D152 0.00812 -0.00040 -0.00033 -0.00035 -0.00068 0.00745 D153 -0.00969 -0.00021 -0.00009 0.00106 0.00096 -0.00873 D154 3.10803 -0.00008 -0.00041 0.00284 0.00243 3.11046 D155 3.14097 -0.00020 -0.00006 -0.00076 -0.00082 3.14015 D156 0.01380 -0.00010 0.00009 -0.00045 -0.00036 0.01344 D157 -0.00879 -0.00003 0.00014 0.00198 0.00212 -0.00667 D158 -3.13596 0.00006 0.00029 0.00229 0.00258 -3.13338 D159 1.38764 0.00005 0.00092 -0.00383 -0.00292 1.38472 D160 -2.80009 0.00009 0.00099 -0.00337 -0.00238 -2.80247 D161 -0.69285 0.00007 0.00092 -0.00390 -0.00298 -0.69583 D162 -1.74538 -0.00012 0.00071 -0.00671 -0.00600 -1.75138 D163 0.35007 -0.00008 0.00077 -0.00624 -0.00547 0.34461 D164 2.45731 -0.00010 0.00070 -0.00677 -0.00607 2.45125 D165 -0.00317 -0.00018 0.00012 -0.00012 -0.00001 -0.00317 D166 3.13112 -0.00028 -0.00009 -0.00122 -0.00131 3.12981 D167 -3.13022 -0.00008 0.00026 0.00019 0.00045 -3.12977 D168 0.00406 -0.00018 0.00005 -0.00090 -0.00085 0.00321 D169 3.13120 0.00004 -0.00028 -0.00072 -0.00100 3.13020 D170 -0.01461 0.00027 -0.00031 0.00121 0.00090 -0.01371 D171 -0.00304 0.00014 -0.00007 0.00038 0.00031 -0.00272 D172 3.13434 0.00037 -0.00010 0.00231 0.00221 3.13655 D173 -1.14812 0.00002 -0.00281 0.00900 0.00619 -1.14192 D174 3.03824 0.00009 -0.00271 0.00905 0.00634 3.04458 D175 0.93274 0.00004 -0.00273 0.00915 0.00642 0.93916 D176 1.98591 -0.00008 -0.00302 0.00788 0.00485 1.99076 D177 -0.11091 -0.00001 -0.00292 0.00792 0.00500 -0.10592 D178 -2.21642 -0.00006 -0.00294 0.00802 0.00508 -2.21134 D179 0.02102 -0.00008 0.00030 -0.00169 -0.00138 0.01963 D180 -3.09755 -0.00020 0.00061 -0.00340 -0.00279 -3.10034 D181 -3.12477 0.00014 0.00027 0.00024 0.00051 -3.12426 D182 0.03985 0.00003 0.00058 -0.00148 -0.00090 0.03895 D183 1.02728 -0.00006 -0.00141 -0.00689 -0.00830 1.01898 D184 3.13042 -0.00013 -0.00146 -0.00713 -0.00859 3.12183 D185 -1.04308 -0.00011 -0.00156 -0.00710 -0.00867 -1.05175 D186 -2.13802 0.00006 -0.00172 -0.00511 -0.00683 -2.14485 D187 -0.03488 -0.00001 -0.00177 -0.00535 -0.00712 -0.04201 D188 2.07481 0.00001 -0.00187 -0.00533 -0.00720 2.06761 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.031678 0.001800 NO RMS Displacement 0.008038 0.001200 NO Predicted change in Energy=-2.426044D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 14:05:15 2016, MaxMem= 2147483648 cpu: 16.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 9.30D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.658547 -0.901450 -0.507815 2 15 0 -1.659614 -0.899883 0.512725 3 6 0 3.352046 -1.524919 -0.190665 4 6 0 3.709229 -2.311614 0.937340 5 6 0 5.042936 -2.707640 1.094602 6 1 0 5.310121 -3.301270 1.969436 7 6 0 6.042691 -2.352614 0.184937 8 6 0 5.677874 -1.570443 -0.913537 9 1 0 6.440710 -1.275195 -1.634635 10 6 0 4.358005 -1.155587 -1.125672 11 6 0 2.730712 -2.724981 2.014950 12 1 0 2.045057 -1.907260 2.271963 13 6 0 7.467838 -2.819930 0.374363 14 1 0 7.603957 -3.834427 -0.030636 15 6 0 4.063385 -0.309679 -2.346487 16 1 0 3.812538 0.723096 -2.069400 17 6 0 1.689276 0.929184 -0.454479 18 6 0 2.464046 1.658969 0.486104 19 6 0 2.469723 3.056627 0.416323 20 1 0 3.066015 3.609875 1.143277 21 6 0 1.728424 3.761858 -0.536198 22 6 0 0.964669 3.028385 -1.445030 23 1 0 0.370708 3.556058 -2.190595 24 6 0 0.937580 1.630876 -1.433256 25 6 0 3.299496 1.006220 1.565342 26 1 0 4.253113 0.637588 1.164161 27 6 0 1.750208 5.272551 -0.567540 28 1 0 2.780493 5.651987 -0.618375 29 6 0 0.127846 0.914839 -2.488665 30 1 0 -0.618352 0.252971 -2.035050 31 6 0 -3.352019 -1.524025 0.190832 32 6 0 -3.705222 -2.313416 -0.935232 33 6 0 -5.038816 -2.712938 -1.093770 34 1 0 -5.303519 -3.310017 -1.966906 35 6 0 -6.040481 -2.357666 -0.187891 36 6 0 -5.679268 -1.571023 0.909909 37 1 0 -6.443697 -1.274801 1.629070 38 6 0 -4.361444 -1.153649 1.123288 39 6 0 -2.725131 -2.728055 -2.010969 40 1 0 -2.035861 -1.912399 -2.264673 41 6 0 -7.465783 -2.825693 -0.374268 42 1 0 -7.663543 -3.726309 0.226963 43 6 0 -4.069709 -0.303778 2.342119 44 1 0 -3.814497 0.727110 2.062075 45 6 0 -1.689875 0.930738 0.455694 46 6 0 -2.462481 1.659262 -0.487622 47 6 0 -2.469147 3.056969 -0.419112 48 1 0 -3.063931 3.609255 -1.148027 49 6 0 -1.730394 3.763476 0.534465 50 6 0 -0.967548 3.031285 1.445091 51 1 0 -0.374852 3.559985 2.190938 52 6 0 -0.939781 1.633765 1.434704 53 6 0 -3.293076 1.004899 -1.569590 54 1 0 -4.246225 0.632070 -1.171285 55 6 0 -1.753426 5.274171 0.564532 56 1 0 -1.296414 5.693828 -0.342747 57 6 0 -0.129489 0.918981 2.490450 58 1 0 0.619482 0.260338 2.036472 59 14 0 -0.000764 -2.262739 0.002308 60 1 0 -1.201717 5.661345 1.430155 61 1 0 -2.784033 5.652783 0.615109 62 1 0 -4.941166 -0.277618 3.007458 63 1 0 -3.210051 -0.700979 2.899964 64 1 0 -7.666725 -3.076409 -1.423608 65 1 0 -8.181299 -2.056047 -0.055870 66 1 0 -2.103079 -3.573166 -1.686833 67 1 0 -3.263311 -3.032682 -2.917499 68 1 0 -0.393115 1.636184 -3.129558 69 1 0 0.775830 0.283951 -3.114020 70 1 0 1.198177 5.658513 -1.433500 71 1 0 1.292759 5.692596 0.339344 72 1 0 3.516903 1.729713 2.360886 73 1 0 2.791162 0.143920 2.008162 74 1 0 0.388256 1.641060 3.133151 75 1 0 -0.776187 0.284881 3.113837 76 1 0 -3.511185 1.728579 -2.364763 77 1 0 -2.780257 0.145133 -2.012258 78 1 0 2.104665 -3.567049 1.690660 79 1 0 3.270181 -3.033326 2.919426 80 1 0 4.931964 -0.288742 -3.015767 81 1 0 3.200060 -0.706490 -2.898902 82 1 0 7.735463 -2.854067 1.438763 83 1 0 8.174716 -2.158632 -0.142714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245188 0.0643838 0.0496889 Leave Link 202 at Mon Jul 4 14:05:16 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5241.0358058336 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1975072012 Hartrees. Nuclear repulsion after empirical dispersion term = 5240.8382986324 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 14:05:16 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0865651098 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1078 1087 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 14:08:20 2016, MaxMem= 2147483648 cpu: 1451.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:08:20 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000057 0.000249 -0.000097 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58291319246 Leave Link 401 at Mon Jul 4 14:08:38 2016, MaxMem= 2147483648 cpu: 143.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93224917745 DIIS: error= 3.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93224917745 IErMin= 1 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=4.02D-03 OVMax= 2.38D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.42D-05 CP: 1.00D+00 E= -2369.93242548295 Delta-E= -0.000176305499 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93242548295 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-01 0.975D+00 Coeff: 0.246D-01 0.975D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=5.98D-04 DE=-1.76D-04 OVMax= 1.65D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93211796948 Delta-E= 0.000307513470 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93211796948 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 2.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=5.98D-04 DE= 3.08D-04 OVMax= 4.25D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.21D-05 CP: 1.00D+00 E= -2369.93197398748 Delta-E= 0.000143982001 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93211796948 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 2.36D-05 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: 0.735D+00 0.265D+00 Coeff-En: 0.818D+00 0.182D+00 Coeff: 0.791D+00 0.209D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=1.04D-03 DE= 1.44D-04 OVMax= 3.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.67D-06 CP: 1.00D+00 9.22D-01 E= -2369.93214312208 Delta-E= -0.000169134606 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93214312208 IErMin= 3 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D+00-0.689D-02 0.787D+00 Coeff: 0.220D+00-0.689D-02 0.787D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=2.49D-04 DE=-1.69D-04 OVMax= 7.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 9.22D-01 1.14D+00 E= -2369.93214233635 Delta-E= 0.000000785733 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93214312208 IErMin= 3 ErrMin= 4.72D-05 ErrMax= 8.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-02-0.685D-01 0.665D+00 0.398D+00 Coeff: 0.526D-02-0.685D-01 0.665D+00 0.398D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.09D-04 DE= 7.86D-07 OVMax= 5.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.25D-07 CP: 1.00D+00 9.31D-01 1.16D+00 4.77D-01 E= -2369.93214641364 Delta-E= -0.000004077286 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93214641364 IErMin= 5 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01-0.475D-01 0.423D+00 0.283D+00 0.353D+00 Coeff: -0.101D-01-0.475D-01 0.423D+00 0.283D+00 0.353D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=6.11D-05 DE=-4.08D-06 OVMax= 1.62D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 9.32D-01 1.16D+00 4.92D-01 6.40D-01 E= -2369.93214668249 Delta-E= -0.000000268849 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93214668249 IErMin= 6 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-02-0.240D-01 0.212D+00 0.145D+00 0.227D+00 0.447D+00 Coeff: -0.628D-02-0.240D-01 0.212D+00 0.145D+00 0.227D+00 0.447D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.63D-05 DE=-2.69D-07 OVMax= 5.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.33D-01 1.16D+00 4.87D-01 6.66D-01 CP: 8.18D-01 E= -2369.93214669152 Delta-E= -0.000000009039 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93214669152 IErMin= 7 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02-0.106D-01 0.923D-01 0.647D-01 0.118D+00 0.345D+00 Coeff-Com: 0.393D+00 Coeff: -0.300D-02-0.106D-01 0.923D-01 0.647D-01 0.118D+00 0.345D+00 Coeff: 0.393D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.70D-08 MaxDP=1.21D-05 DE=-9.04D-09 OVMax= 3.39D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 1.00D+00 9.33D-01 1.16D+00 4.88D-01 6.62D-01 CP: 8.41D-01 5.33D-01 E= -2369.93214669430 Delta-E= -0.000000002770 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93214669430 IErMin= 8 ErrMin= 6.84D-07 ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02-0.331D-02 0.285D-01 0.209D-01 0.469D-01 0.183D+00 Coeff-Com: 0.323D+00 0.402D+00 Coeff: -0.103D-02-0.331D-02 0.285D-01 0.209D-01 0.469D-01 0.183D+00 Coeff: 0.323D+00 0.402D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=4.86D-06 DE=-2.77D-09 OVMax= 1.57D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 9.33D-01 1.16D+00 4.88D-01 6.66D-01 CP: 8.33D-01 6.35D-01 5.33D-01 E= -2369.93214669493 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93214669493 IErMin= 9 ErrMin= 2.51D-07 ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 6.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03-0.958D-03 0.797D-02 0.630D-02 0.181D-01 0.886D-01 Coeff-Com: 0.187D+00 0.302D+00 0.392D+00 Coeff: -0.337D-03-0.958D-03 0.797D-02 0.630D-02 0.181D-01 0.886D-01 Coeff: 0.187D+00 0.302D+00 0.392D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.42D-06 DE=-6.33D-10 OVMax= 4.32D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.13D-09 CP: 1.00D+00 9.33D-01 1.16D+00 4.89D-01 6.67D-01 CP: 8.36D-01 6.24D-01 5.99D-01 5.87D-01 E= -2369.93214669498 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93214669498 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 8.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03-0.253D-03 0.194D-02 0.170D-02 0.624D-02 0.377D-01 Coeff-Com: 0.876D-01 0.156D+00 0.277D+00 0.432D+00 Coeff: -0.111D-03-0.253D-03 0.194D-02 0.170D-02 0.624D-02 0.377D-01 Coeff: 0.876D-01 0.156D+00 0.277D+00 0.432D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=2.77D-07 DE=-5.28D-11 OVMax= 1.09D-06 SCF Done: E(RB97D) = -2369.93214669 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0032 KE= 2.362475841328D+03 PE=-1.604121702923D+04 EE= 6.067970742572D+03 Leave Link 502 at Mon Jul 4 14:13:33 2016, MaxMem= 2147483648 cpu: 2278.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 14:13:34 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 14:13:34 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 14:14:27 2016, MaxMem= 2147483648 cpu: 361.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 1.66072709D-03 8.65025723D-01 3.92375625D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000020613 0.000202577 0.000413419 2 15 0.000014478 0.000014204 -0.000438076 3 6 -0.000303030 -0.000217521 -0.000294171 4 6 0.000173373 0.000095032 -0.000066556 5 6 0.000055220 0.000090097 0.000124518 6 1 0.000014196 -0.000057029 -0.000058452 7 6 -0.000496494 -0.000190634 -0.000048024 8 6 0.000150042 -0.000016172 0.000006565 9 1 -0.000035851 0.000047009 0.000065975 10 6 0.000070030 0.000076145 -0.000005828 11 6 -0.000095592 0.000089395 0.000118239 12 1 0.000110280 -0.000059753 0.000041551 13 6 0.000158988 0.000075344 -0.000011700 14 1 -0.000020746 0.000021349 -0.000012500 15 6 0.000131448 -0.000194681 -0.000012545 16 1 0.000091007 0.000142833 -0.000025268 17 6 0.000385606 0.000359390 -0.000082566 18 6 -0.000141812 0.000012342 -0.000133028 19 6 0.000323797 -0.000127869 0.000051130 20 1 -0.000053244 -0.000001693 -0.000067614 21 6 0.000009161 0.000418676 0.000047380 22 6 -0.000184330 -0.000142897 -0.000037112 23 1 -0.000010277 -0.000029393 0.000010817 24 6 -0.000059245 -0.000283419 0.000171805 25 6 -0.000233476 0.000109008 0.000304015 26 1 0.000136970 -0.000082662 -0.000089285 27 6 0.000049192 -0.000205765 -0.000077583 28 1 0.000000540 0.000028561 0.000016371 29 6 -0.000022124 -0.000103350 -0.000200492 30 1 -0.000264392 0.000223044 0.000009016 31 6 0.000297498 -0.000090938 0.000332785 32 6 -0.000161960 0.000099626 0.000061098 33 6 -0.000068070 0.000023513 -0.000151883 34 1 -0.000021856 -0.000029868 0.000079268 35 6 0.000504061 -0.000176545 0.000077936 36 6 -0.000144889 0.000011234 0.000015997 37 1 0.000039071 0.000015845 -0.000072447 38 6 -0.000086643 0.000104253 -0.000022307 39 6 0.000123862 0.000042353 -0.000128921 40 1 -0.000101692 -0.000028838 -0.000018745 41 6 -0.000149549 0.000082444 -0.000009975 42 1 0.000003728 0.000016229 0.000023211 43 6 -0.000117125 -0.000174841 0.000073005 44 1 -0.000062108 0.000132414 -0.000030450 45 6 -0.000429780 0.000400146 0.000009232 46 6 0.000117915 0.000040064 0.000177948 47 6 -0.000322276 -0.000127091 -0.000026575 48 1 0.000051301 0.000016567 0.000067577 49 6 0.000006830 0.000377748 -0.000168651 50 6 0.000182120 -0.000140178 0.000082086 51 1 0.000008852 -0.000031381 -0.000003846 52 6 -0.000003619 -0.000301980 -0.000052122 53 6 0.000319732 -0.000036196 -0.000346408 54 1 -0.000128455 -0.000026759 0.000117358 55 6 -0.000059902 -0.000161826 0.000135882 56 1 -0.000117689 -0.000025163 0.000153923 57 6 0.000001960 -0.000034753 0.000216894 58 1 0.000218014 0.000190643 -0.000122777 59 14 -0.000030726 -0.000083133 -0.000025616 60 1 0.000020771 -0.000024505 0.000053037 61 1 0.000002257 0.000021101 -0.000025830 62 1 -0.000013681 0.000070340 -0.000037606 63 1 0.000027482 0.000046630 -0.000042899 64 1 -0.000002354 -0.000005285 -0.000005236 65 1 -0.000008353 -0.000031768 -0.000019803 66 1 -0.000033705 0.000009745 0.000008682 67 1 -0.000055111 0.000009089 0.000000588 68 1 0.000016825 -0.000090742 -0.000061039 69 1 -0.000041958 -0.000000357 0.000076632 70 1 -0.000021940 -0.000038719 -0.000042117 71 1 0.000114195 -0.000083139 -0.000136915 72 1 -0.000047647 -0.000052887 0.000035303 73 1 0.000070053 -0.000071564 0.000017682 74 1 -0.000022853 -0.000064594 0.000092527 75 1 0.000044067 -0.000033435 -0.000089230 76 1 0.000039054 -0.000068132 -0.000012001 77 1 0.000000889 -0.000098896 -0.000028521 78 1 0.000047552 0.000008037 -0.000005642 79 1 0.000058992 0.000009783 -0.000002154 80 1 0.000019301 0.000088929 0.000011044 81 1 -0.000031925 0.000059963 0.000025262 82 1 0.000011702 -0.000026657 0.000018871 83 1 0.000004683 -0.000008689 0.000005888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504061 RMS 0.000137265 Leave Link 716 at Mon Jul 4 14:14:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003226821 RMS 0.000282733 Search for a local minimum. Step number 24 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28273D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 DE= -2.47D-05 DEPred=-2.43D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 2.0000D-01 1.3146D-01 Trust test= 1.02D+00 RLast= 4.38D-02 DXMaxT set to 1.31D-01 ITU= 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00205 0.00423 0.00460 0.00472 0.00474 Eigenvalues --- 0.00488 0.00491 0.00496 0.00501 0.00505 Eigenvalues --- 0.00513 0.00541 0.01047 0.01187 0.01243 Eigenvalues --- 0.01277 0.01286 0.01299 0.01310 0.01354 Eigenvalues --- 0.01366 0.01385 0.01395 0.01405 0.01414 Eigenvalues --- 0.01448 0.01490 0.01498 0.01521 0.01747 Eigenvalues --- 0.01768 0.01810 0.01838 0.01916 0.01930 Eigenvalues --- 0.01948 0.01971 0.01981 0.02038 0.02039 Eigenvalues --- 0.02048 0.02049 0.02051 0.02053 0.02058 Eigenvalues --- 0.02060 0.02075 0.02084 0.02095 0.02300 Eigenvalues --- 0.03003 0.03343 0.03518 0.06464 0.06957 Eigenvalues --- 0.07005 0.07010 0.07013 0.07028 0.07037 Eigenvalues --- 0.07043 0.07050 0.07059 0.07066 0.07081 Eigenvalues --- 0.07083 0.07088 0.07101 0.07102 0.07117 Eigenvalues --- 0.07120 0.07123 0.07125 0.07129 0.07151 Eigenvalues --- 0.07163 0.07209 0.08637 0.11996 0.14592 Eigenvalues --- 0.15672 0.15903 0.15964 0.15987 0.15995 Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16012 0.16025 0.16043 0.16052 0.16078 Eigenvalues --- 0.16150 0.16217 0.16559 0.19067 0.19476 Eigenvalues --- 0.20016 0.20963 0.22488 0.22624 0.23442 Eigenvalues --- 0.23458 0.23467 0.23480 0.23486 0.23487 Eigenvalues --- 0.23493 0.23802 0.23869 0.23918 0.24008 Eigenvalues --- 0.24592 0.24763 0.24951 0.24984 0.24986 Eigenvalues --- 0.24988 0.24991 0.24993 0.24994 0.24995 Eigenvalues --- 0.24998 0.24999 0.25022 0.25117 0.26310 Eigenvalues --- 0.27361 0.28619 0.28670 0.29122 0.29814 Eigenvalues --- 0.30060 0.30074 0.30164 0.30293 0.30318 Eigenvalues --- 0.30348 0.30391 0.30563 0.30770 0.31019 Eigenvalues --- 0.31531 0.32315 0.33211 0.33217 0.33229 Eigenvalues --- 0.33249 0.33302 0.33317 0.33350 0.33358 Eigenvalues --- 0.33368 0.33408 0.33411 0.33419 0.33420 Eigenvalues --- 0.33427 0.33429 0.33443 0.33455 0.33460 Eigenvalues --- 0.33464 0.33466 0.33471 0.33487 0.33499 Eigenvalues --- 0.33507 0.33523 0.33537 0.33592 0.33600 Eigenvalues --- 0.33608 0.33740 0.33820 0.33844 0.33933 Eigenvalues --- 0.34436 0.34463 0.34520 0.34535 0.34542 Eigenvalues --- 0.34555 0.34710 0.34732 0.35054 0.35733 Eigenvalues --- 0.37442 0.38939 0.39397 0.39851 0.40110 Eigenvalues --- 0.41074 0.41366 0.42220 0.42590 0.42770 Eigenvalues --- 0.43051 0.43261 0.44121 0.44185 0.44433 Eigenvalues --- 0.44653 0.44833 0.45059 0.45169 0.45205 Eigenvalues --- 0.45226 0.45497 0.45504 0.47792 0.54251 Eigenvalues --- 0.55233 0.70533 2.60773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.97197580D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.24D-05 SmlDif= 1.00D-05 RMS Error= 0.4617048497D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35304 0.01140 -0.11483 -0.16736 -0.08225 Iteration 1 RMS(Cart)= 0.01997134 RMS(Int)= 0.00004058 Iteration 2 RMS(Cart)= 0.00008728 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 ITry= 1 IFail=0 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.31D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46250 -0.00010 -0.00014 0.00118 0.00104 3.46354 R2 3.46135 -0.00012 -0.00022 0.00070 0.00048 3.46183 R3 4.16883 -0.00003 -0.00099 0.00037 -0.00062 4.16821 R4 3.46259 -0.00003 -0.00016 0.00123 0.00107 3.46366 R5 3.46152 -0.00016 -0.00019 0.00068 0.00049 3.46201 R6 4.17013 -0.00004 -0.00088 0.00006 -0.00082 4.16931 R7 2.68505 -0.00035 -0.00001 -0.00054 -0.00055 2.68450 R8 2.68753 -0.00025 -0.00010 0.00005 -0.00005 2.68748 R9 2.64585 0.00013 -0.00006 0.00003 -0.00003 2.64582 R10 2.85943 -0.00003 0.00024 -0.00052 -0.00028 2.85915 R11 2.06068 0.00008 -0.00012 0.00016 0.00004 2.06072 R12 2.64092 0.00026 -0.00015 0.00022 0.00007 2.64099 R13 2.63989 0.00024 -0.00018 0.00021 0.00003 2.63992 R14 2.85674 -0.00016 0.00024 -0.00061 -0.00037 2.85637 R15 2.06065 0.00008 -0.00010 0.00017 0.00006 2.06071 R16 2.64505 0.00004 -0.00007 -0.00020 -0.00026 2.64479 R17 2.86139 0.00010 0.00010 0.00019 0.00029 2.86168 R18 2.07427 0.00002 -0.00008 -0.00002 -0.00009 2.07417 R19 2.07541 0.00002 -0.00012 -0.00013 -0.00025 2.07517 R20 2.07369 -0.00003 -0.00009 -0.00017 -0.00025 2.07344 R21 2.08021 -0.00002 -0.00008 -0.00022 -0.00030 2.07990 R22 2.07503 -0.00002 -0.00010 -0.00019 -0.00029 2.07474 R23 2.07385 -0.00001 -0.00006 -0.00018 -0.00024 2.07361 R24 2.07554 0.00016 -0.00010 0.00012 0.00003 2.07557 R25 2.07251 0.00000 -0.00010 -0.00011 -0.00021 2.07230 R26 2.07694 -0.00003 -0.00008 -0.00025 -0.00033 2.07661 R27 2.68418 -0.00024 -0.00003 -0.00059 -0.00061 2.68356 R28 2.68276 -0.00049 0.00024 -0.00101 -0.00077 2.68199 R29 2.64450 -0.00019 0.00009 -0.00059 -0.00050 2.64400 R30 2.85893 -0.00009 0.00033 -0.00085 -0.00053 2.85841 R31 2.06154 0.00008 -0.00012 0.00012 -0.00000 2.06154 R32 2.64168 -0.00004 -0.00009 -0.00021 -0.00030 2.64138 R33 2.63702 0.00016 -0.00011 0.00015 0.00004 2.63705 R34 2.85571 -0.00026 0.00031 -0.00089 -0.00057 2.85514 R35 2.05893 -0.00002 -0.00006 0.00001 -0.00006 2.05887 R36 2.64150 0.00005 -0.00003 -0.00014 -0.00017 2.64133 R37 2.85484 -0.00030 0.00025 -0.00047 -0.00023 2.85462 R38 2.07545 -0.00013 0.00005 -0.00076 -0.00071 2.07474 R39 2.07319 -0.00005 -0.00008 -0.00028 -0.00036 2.07283 R40 2.06841 0.00009 -0.00009 0.00046 0.00037 2.06878 R41 2.07702 0.00001 -0.00003 -0.00016 -0.00020 2.07682 R42 2.07319 -0.00006 -0.00005 -0.00030 -0.00035 2.07284 R43 2.07710 0.00015 -0.00007 -0.00012 -0.00018 2.07692 R44 2.07065 -0.00033 0.00020 -0.00101 -0.00081 2.06984 R45 2.07223 -0.00009 0.00000 -0.00033 -0.00033 2.07190 R46 2.07781 0.00007 -0.00019 0.00009 -0.00011 2.07771 R47 2.68309 -0.00029 0.00003 -0.00049 -0.00047 2.68262 R48 2.68952 -0.00021 -0.00015 -0.00000 -0.00015 2.68937 R49 2.64779 0.00011 -0.00011 0.00002 -0.00009 2.64770 R50 2.85949 -0.00006 0.00026 -0.00053 -0.00027 2.85922 R51 2.06053 0.00008 -0.00012 0.00017 0.00005 2.06058 R52 2.63897 0.00025 -0.00009 0.00022 0.00012 2.63909 R53 2.64187 0.00021 -0.00023 0.00020 -0.00003 2.64184 R54 2.85672 -0.00017 0.00024 -0.00062 -0.00038 2.85634 R55 2.06083 0.00008 -0.00011 0.00016 0.00005 2.06088 R56 2.64318 0.00005 -0.00001 -0.00019 -0.00020 2.64298 R57 2.86151 0.00009 0.00011 0.00017 0.00027 2.86178 R58 2.07419 0.00004 -0.00010 -0.00003 -0.00012 2.07406 R59 2.07545 0.00001 -0.00011 -0.00013 -0.00025 2.07521 R60 2.07374 -0.00002 -0.00009 -0.00017 -0.00025 2.07348 R61 2.08015 -0.00002 -0.00008 -0.00022 -0.00030 2.07985 R62 2.07384 -0.00001 -0.00005 -0.00018 -0.00023 2.07361 R63 2.07500 -0.00002 -0.00010 -0.00020 -0.00030 2.07470 R64 2.07551 0.00014 -0.00010 0.00011 0.00002 2.07553 R65 2.07250 0.00000 -0.00010 -0.00010 -0.00021 2.07230 R66 2.07696 -0.00002 -0.00007 -0.00023 -0.00031 2.07665 R67 2.68415 -0.00021 -0.00001 -0.00025 -0.00026 2.68390 R68 2.68271 -0.00039 0.00021 -0.00073 -0.00052 2.68219 R69 2.64448 -0.00020 0.00008 -0.00058 -0.00050 2.64399 R70 2.85888 -0.00003 0.00029 -0.00062 -0.00033 2.85855 R71 2.06154 0.00008 -0.00012 0.00012 -0.00000 2.06154 R72 2.64171 -0.00004 -0.00008 -0.00024 -0.00032 2.64139 R73 2.63702 0.00016 -0.00011 0.00010 -0.00001 2.63700 R74 2.85570 -0.00025 0.00032 -0.00086 -0.00054 2.85516 R75 2.05893 -0.00001 -0.00006 0.00002 -0.00005 2.05889 R76 2.64152 0.00005 -0.00003 -0.00017 -0.00020 2.64132 R77 2.85473 -0.00022 0.00021 -0.00011 0.00010 2.85483 R78 2.07538 -0.00013 0.00002 -0.00076 -0.00074 2.07464 R79 2.07318 -0.00005 -0.00009 -0.00027 -0.00036 2.07282 R80 2.06848 0.00005 -0.00007 0.00024 0.00017 2.06866 R81 2.07709 0.00015 -0.00007 -0.00011 -0.00018 2.07691 R82 2.07318 -0.00006 -0.00005 -0.00030 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-2.81642 -0.00000 0.00022 0.00080 0.00103 -2.81539 D120 2.40989 0.00008 -0.00022 0.00153 0.00131 2.41120 D121 -1.79601 0.00001 -0.00004 0.00108 0.00104 -1.79497 D122 0.29690 0.00003 -0.00007 0.00114 0.00107 0.29797 D123 0.00265 0.00000 0.00007 -0.00011 -0.00004 0.00261 D124 -3.12226 -0.00001 0.00016 -0.00067 -0.00051 -3.12277 D125 -3.12125 0.00000 0.00011 0.00020 0.00031 -3.12094 D126 0.03702 -0.00001 0.00019 -0.00036 -0.00016 0.03686 D127 3.13532 -0.00001 -0.00025 0.00018 -0.00007 3.13525 D128 -0.01227 -0.00000 -0.00014 0.00036 0.00022 -0.01205 D129 -0.02292 0.00000 -0.00034 0.00074 0.00040 -0.02252 D130 3.11267 0.00001 -0.00023 0.00092 0.00069 3.11336 D131 1.68496 -0.00001 -0.00382 -0.00038 -0.00420 1.68077 D132 -0.40284 0.00000 -0.00368 -0.00034 -0.00402 -0.40685 D133 -2.51598 -0.00002 -0.00365 -0.00054 -0.00419 -2.52017 D134 -1.43943 -0.00002 -0.00373 -0.00094 -0.00467 -1.44410 D135 2.75596 -0.00001 -0.00359 -0.00090 -0.00449 2.75146 D136 0.64282 -0.00003 -0.00357 -0.00110 -0.00466 0.63815 D137 0.01251 -0.00001 0.00010 -0.00078 -0.00069 0.01183 D138 -3.14139 -0.00003 -0.00043 -0.00024 -0.00067 3.14112 D139 -3.13504 -0.00000 0.00021 -0.00060 -0.00040 -3.13543 D140 -0.00575 -0.00002 -0.00032 -0.00006 -0.00038 -0.00613 D141 1.20034 -0.00004 0.00061 -0.00149 -0.00087 1.19947 D142 -2.97705 -0.00005 0.00072 -0.00196 -0.00124 -2.97829 D143 -0.87128 -0.00001 0.00075 -0.00174 -0.00099 -0.87227 D144 -1.92854 -0.00002 0.00116 -0.00205 -0.00089 -1.92943 D145 0.17725 -0.00003 0.00126 -0.00252 -0.00126 0.17600 D146 2.28302 -0.00000 0.00130 -0.00230 -0.00100 2.28202 D147 3.09369 0.00058 0.00171 0.00594 0.00765 3.10134 D148 -0.04235 0.00051 0.00075 0.00416 0.00490 -0.03745 D149 -0.00725 0.00030 -0.00051 0.00608 0.00556 -0.00168 D150 3.13990 0.00024 -0.00148 0.00430 0.00282 -3.14047 D151 -3.11175 -0.00047 -0.00159 -0.00187 -0.00346 -3.11521 D152 0.00745 -0.00036 -0.00062 -0.00165 -0.00227 0.00518 D153 -0.00873 -0.00024 0.00053 -0.00200 -0.00147 -0.01020 D154 3.11046 -0.00013 0.00150 -0.00178 -0.00028 3.11018 D155 3.14015 -0.00016 -0.00015 -0.00298 -0.00313 3.13703 D156 0.01344 -0.00010 0.00056 -0.00572 -0.00515 0.00829 D157 -0.00667 -0.00010 0.00076 -0.00130 -0.00054 -0.00721 D158 -3.13338 -0.00004 0.00147 -0.00404 -0.00257 -3.13594 D159 1.38472 -0.00002 -0.00085 -0.00234 -0.00320 1.38152 D160 -2.80247 0.00003 -0.00095 -0.00116 -0.00211 -2.80459 D161 -0.69583 0.00007 -0.00116 -0.00118 -0.00233 -0.69817 D162 -1.75138 -0.00008 -0.00181 -0.00410 -0.00591 -1.75730 D163 0.34461 -0.00003 -0.00191 -0.00292 -0.00483 0.33978 D164 2.45125 0.00001 -0.00211 -0.00294 -0.00505 2.44620 D165 -0.00317 -0.00017 -0.00060 0.00109 0.00049 -0.00269 D166 3.12981 -0.00022 -0.00080 -0.00016 -0.00095 3.12885 D167 -3.12977 -0.00010 0.00012 -0.00167 -0.00155 -3.13132 D168 0.00321 -0.00016 -0.00008 -0.00291 -0.00299 0.00022 D169 3.13020 0.00006 -0.00028 0.00032 0.00004 3.13024 D170 -0.01371 0.00023 0.00061 0.00323 0.00384 -0.00987 D171 -0.00272 0.00012 -0.00008 0.00157 0.00150 -0.00123 D172 3.13655 0.00030 0.00081 0.00449 0.00530 -3.14133 D173 -1.14192 0.00001 0.00803 0.00232 0.01035 -1.13157 D174 3.04458 0.00006 0.00795 0.00242 0.01037 3.05495 D175 0.93916 0.00002 0.00815 0.00212 0.01027 0.94943 D176 1.99076 -0.00005 0.00782 0.00103 0.00885 1.99962 D177 -0.10592 -0.00000 0.00774 0.00113 0.00887 -0.09704 D178 -2.21134 -0.00004 0.00795 0.00082 0.00877 -2.20257 D179 0.01963 -0.00004 -0.00058 -0.00275 -0.00333 0.01630 D180 -3.10034 -0.00014 -0.00152 -0.00298 -0.00450 -3.10485 D181 -3.12426 0.00013 0.00030 0.00015 0.00045 -3.12381 D182 0.03895 0.00003 -0.00064 -0.00008 -0.00072 0.03823 D183 1.01898 -0.00005 0.00338 -0.01477 -0.01139 1.00760 D184 3.12183 -0.00011 0.00329 -0.01560 -0.01231 3.10952 D185 -1.05175 -0.00008 0.00350 -0.01645 -0.01295 -1.06469 D186 -2.14485 0.00005 0.00435 -0.01456 -0.01020 -2.15505 D187 -0.04201 -0.00001 0.00426 -0.01539 -0.01113 -0.05313 D188 2.06761 0.00002 0.00447 -0.01624 -0.01176 2.05584 Item Value Threshold Converged? Maximum Force 0.003227 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.106152 0.001800 NO RMS Displacement 0.019962 0.001200 NO Predicted change in Energy=-4.453639D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 14:14:29 2016, MaxMem= 2147483648 cpu: 16.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.36D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.657255 -0.900417 -0.512031 2 15 0 -1.659068 -0.897867 0.512309 3 6 0 3.349995 -1.528281 -0.196321 4 6 0 3.707552 -2.316033 0.930459 5 6 0 5.041181 -2.712983 1.085915 6 1 0 5.308488 -3.307621 1.960051 7 6 0 6.040894 -2.357560 0.176302 8 6 0 5.675369 -1.573598 -0.920678 9 1 0 6.437598 -1.277341 -1.642055 10 6 0 4.355716 -1.157610 -1.131014 11 6 0 2.730203 -2.729418 2.008916 12 1 0 2.044431 -1.912054 2.266539 13 6 0 7.465878 -2.825137 0.364734 14 1 0 7.602660 -3.837667 -0.044508 15 6 0 4.061023 -0.308664 -2.349892 16 1 0 3.808550 0.723078 -2.070387 17 6 0 1.692030 0.930006 -0.446603 18 6 0 2.463054 1.651358 0.503030 19 6 0 2.466918 3.049381 0.447122 20 1 0 3.058073 3.596056 1.183185 21 6 0 1.730993 3.762986 -0.503093 22 6 0 0.973201 3.036987 -1.422882 23 1 0 0.381680 3.570876 -2.165914 24 6 0 0.944444 1.639552 -1.422269 25 6 0 3.289843 0.988184 1.582191 26 1 0 4.241796 0.613494 1.183711 27 6 0 1.749038 5.273686 -0.517129 28 1 0 2.778035 5.656437 -0.566946 29 6 0 0.133510 0.933201 -2.483100 30 1 0 -0.607528 0.262379 -2.035252 31 6 0 -3.351848 -1.524690 0.194404 32 6 0 -3.708115 -2.314516 -0.930079 33 6 0 -5.042182 -2.713925 -1.084459 34 1 0 -5.309043 -3.311444 -1.956668 35 6 0 -6.041805 -2.358088 -0.176449 36 6 0 -5.677199 -1.570599 0.919605 37 1 0 -6.439417 -1.273457 1.640770 38 6 0 -4.358872 -1.153069 1.128834 39 6 0 -2.731432 -2.729966 -2.008395 40 1 0 -2.041802 -1.915288 -2.263972 41 6 0 -7.467496 -2.825710 -0.359199 42 1 0 -7.662719 -3.728350 0.239527 43 6 0 -4.064025 -0.301440 2.345869 44 1 0 -3.808638 0.728897 2.063928 45 6 0 -1.691006 0.932662 0.445703 46 6 0 -2.460248 1.655596 -0.504436 47 6 0 -2.460999 3.053618 -0.448593 48 1 0 -3.050975 3.601536 -1.184675 49 6 0 -1.724509 3.765743 0.502306 50 6 0 -0.969526 3.038254 1.423186 51 1 0 -0.378529 3.570977 2.167483 52 6 0 -0.943654 1.640765 1.422748 53 6 0 -3.290297 0.994546 -1.582506 54 1 0 -4.243472 0.623786 -1.183412 55 6 0 -1.740569 5.276471 0.517036 56 1 0 -1.285593 5.684032 -0.396641 57 6 0 -0.137011 0.932900 2.486002 58 1 0 0.605617 0.262233 2.040271 59 14 0 -0.002035 -2.261003 -0.001374 60 1 0 -1.183330 5.669682 1.376136 61 1 0 -2.769029 5.660518 0.568159 62 1 0 -4.934023 -0.273192 3.012851 63 1 0 -3.203740 -0.698105 2.902809 64 1 0 -7.672106 -3.072897 -1.408537 65 1 0 -8.181872 -2.057440 -0.035503 66 1 0 -2.109447 -3.575570 -1.685863 67 1 0 -3.272061 -3.034030 -2.913494 68 1 0 -0.393919 1.660297 -3.111791 69 1 0 0.781692 0.314112 -3.119839 70 1 0 1.193165 5.667992 -1.376613 71 1 0 1.293561 5.681390 0.396240 72 1 0 3.509389 1.706026 2.381994 73 1 0 2.772419 0.127745 2.018544 74 1 0 0.388438 1.659203 3.117249 75 1 0 -0.787690 0.313452 3.119869 76 1 0 -3.507531 1.712501 -2.382828 77 1 0 -2.776509 0.131756 -2.018339 78 1 0 2.104078 -3.571462 1.685158 79 1 0 3.270263 -3.037627 2.912923 80 1 0 4.930085 -0.284298 -3.018244 81 1 0 3.198981 -0.704779 -2.904461 82 1 0 7.732620 -2.863746 1.429043 83 1 0 8.172736 -2.161429 -0.149006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245220 0.0644486 0.0496937 Leave Link 202 at Mon Jul 4 14:14:29 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5242.6443841650 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1980814298 Hartrees. Nuclear repulsion after empirical dispersion term = 5242.4463027352 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 14:14:29 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.20D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.97D-07 NDBF= 5165 NBFD= 5165 NRank= 5118 NBFDU= 5118 S*AI*S= 14.0825000732 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1078 1086 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 14:17:39 2016, MaxMem= 2147483648 cpu: 1511.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:17:40 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000145 0.000064 0.000276 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58350028123 Leave Link 401 at Mon Jul 4 14:17:55 2016, MaxMem= 2147483648 cpu: 116.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93166478634 DIIS: error= 4.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93166478634 IErMin= 1 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 4.37D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.444 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=4.22D-03 OVMax= 3.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.91D-05 CP: 1.00D+00 E= -2369.93231009424 Delta-E= -0.000645307899 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93231009424 IErMin= 2 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 4.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-02 0.992D+00 Coeff: 0.815D-02 0.992D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=6.14D-04 DE=-6.45D-04 OVMax= 2.09D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93216193028 Delta-E= 0.000148163961 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93216193028 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=6.14D-04 DE= 1.48D-04 OVMax= 4.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.15D-05 CP: 1.00D+00 E= -2369.93207771928 Delta-E= 0.000084211000 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93216193028 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 3.83D-01 WtEn= 6.17D-01 Coeff-Com: 0.687D+00 0.313D+00 Coeff-En: 0.772D+00 0.228D+00 Coeff: 0.740D+00 0.260D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=8.99D-04 DE= 8.42D-05 OVMax= 3.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.18D-06 CP: 1.00D+00 9.32D-01 E= -2369.93218760924 Delta-E= -0.000109889962 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93218760924 IErMin= 3 ErrMin= 4.18D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D+00 0.109D+00 0.627D+00 Coeff: 0.265D+00 0.109D+00 0.627D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=2.54D-04 DE=-1.10D-04 OVMax= 8.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 9.42D-01 9.39D-01 E= -2369.93218624012 Delta-E= 0.000001369125 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93218760924 IErMin= 3 ErrMin= 4.18D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01 0.143D-02 0.545D+00 0.437D+00 Coeff: 0.170D-01 0.143D-02 0.545D+00 0.437D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.10D-04 DE= 1.37D-06 OVMax= 6.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.83D-07 CP: 1.00D+00 9.50D-01 1.00D+00 5.56D-01 E= -2369.93218992078 Delta-E= -0.000003680662 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93218992078 IErMin= 5 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-02-0.686D-02 0.354D+00 0.325D+00 0.336D+00 Coeff: -0.782D-02-0.686D-02 0.354D+00 0.325D+00 0.336D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=6.22D-05 DE=-3.68D-06 OVMax= 2.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 9.51D-01 1.00D+00 5.61D-01 5.39D-01 E= -2369.93219039811 Delta-E= -0.000000477328 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93219039811 IErMin= 6 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 4.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02-0.448D-02 0.183D+00 0.174D+00 0.228D+00 0.426D+00 Coeff: -0.648D-02-0.448D-02 0.183D+00 0.174D+00 0.228D+00 0.426D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.61D-05 DE=-4.77D-07 OVMax= 5.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 9.52D-01 9.99D-01 5.45D-01 5.64D-01 CP: 8.12D-01 E= -2369.93219042159 Delta-E= -0.000000023479 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93219042159 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02-0.237D-02 0.896D-01 0.862D-01 0.123D+00 0.285D+00 Coeff-Com: 0.422D+00 Coeff: -0.349D-02-0.237D-02 0.896D-01 0.862D-01 0.123D+00 0.285D+00 Coeff: 0.422D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=7.42D-06 DE=-2.35D-08 OVMax= 2.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 9.52D-01 9.99D-01 5.48D-01 5.58D-01 CP: 8.14D-01 7.24D-01 E= -2369.93219042354 Delta-E= -0.000000001952 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93219042354 IErMin= 8 ErrMin= 7.14D-07 ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02-0.824D-03 0.273D-01 0.268D-01 0.437D-01 0.122D+00 Coeff-Com: 0.344D+00 0.438D+00 Coeff: -0.117D-02-0.824D-03 0.273D-01 0.268D-01 0.437D-01 0.122D+00 Coeff: 0.344D+00 0.438D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=4.84D-06 DE=-1.95D-09 OVMax= 1.69D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 9.52D-01 9.99D-01 5.49D-01 5.65D-01 CP: 8.03D-01 7.84D-01 5.52D-01 E= -2369.93219042426 Delta-E= -0.000000000720 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93219042426 IErMin= 9 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 6.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03-0.329D-03 0.928D-02 0.936D-02 0.173D-01 0.563D-01 Coeff-Com: 0.211D+00 0.341D+00 0.357D+00 Coeff: -0.449D-03-0.329D-03 0.928D-02 0.936D-02 0.173D-01 0.563D-01 Coeff: 0.211D+00 0.341D+00 0.357D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.96D-06 DE=-7.20D-10 OVMax= 7.26D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.94D-09 CP: 1.00D+00 9.52D-01 9.99D-01 5.49D-01 5.64D-01 CP: 8.09D-01 7.71D-01 6.35D-01 5.16D-01 E= -2369.93219042430 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93219042430 IErMin=10 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03-0.121D-03 0.259D-02 0.272D-02 0.592D-02 0.233D-01 Coeff-Com: 0.104D+00 0.188D+00 0.279D+00 0.394D+00 Coeff: -0.157D-03-0.121D-03 0.259D-02 0.272D-02 0.592D-02 0.233D-01 Coeff: 0.104D+00 0.188D+00 0.279D+00 0.394D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=4.44D-07 DE=-4.55D-11 OVMax= 1.80D-06 SCF Done: E(RB97D) = -2369.93219042 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0031 KE= 2.362493096082D+03 PE=-1.604444557829D+04 EE= 6.069573989052D+03 Leave Link 502 at Mon Jul 4 14:22:19 2016, MaxMem= 2147483648 cpu: 2069.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 14:22:20 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 14:22:20 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 14:23:25 2016, MaxMem= 2147483648 cpu: 429.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.97377213D-04 8.64468661D-01 7.16977630D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000228795 0.000040287 0.000419547 2 15 0.000231169 -0.000156251 -0.000322979 3 6 -0.000213552 0.000100859 -0.000255531 4 6 0.000140137 0.000039197 -0.000064695 5 6 -0.000064043 -0.000032003 0.000001765 6 1 -0.000004901 -0.000053700 -0.000060013 7 6 -0.000226379 -0.000135709 -0.000071933 8 6 -0.000010047 0.000014745 0.000063704 9 1 -0.000048189 0.000035683 0.000036070 10 6 0.000122502 0.000121775 0.000105873 11 6 -0.000022203 0.000086915 0.000165985 12 1 0.000123487 -0.000093517 0.000041022 13 6 0.000189107 0.000079683 0.000017278 14 1 -0.000042381 -0.000062281 0.000037089 15 6 0.000109724 -0.000153748 -0.000086530 16 1 0.000091335 0.000123528 -0.000063836 17 6 0.000430374 0.000143535 0.000018936 18 6 0.000009947 -0.000079810 -0.000380318 19 6 -0.000000190 -0.000005624 0.000027850 20 1 -0.000042153 0.000023281 -0.000071375 21 6 0.000045999 0.000208676 0.000159319 22 6 -0.000171197 0.000092131 0.000077584 23 1 -0.000026751 0.000000241 0.000018013 24 6 0.000064022 -0.000099095 0.000112965 25 6 -0.000152016 -0.000005679 0.000275139 26 1 -0.000027426 -0.000080959 -0.000007487 27 6 -0.000034423 -0.000222324 0.000000176 28 1 -0.000083000 0.000054576 0.000011378 29 6 -0.000258332 -0.000085522 -0.000038833 30 1 -0.000151411 0.000097459 -0.000053589 31 6 0.000213262 0.000179826 0.000174050 32 6 -0.000116536 0.000036830 0.000084792 33 6 0.000031770 -0.000050041 0.000004809 34 1 0.000000585 -0.000030167 0.000074412 35 6 0.000239205 -0.000096696 0.000063057 36 6 0.000025305 0.000007292 -0.000044771 37 1 0.000049798 0.000014166 -0.000045730 38 6 -0.000127889 0.000127071 -0.000131501 39 6 0.000048299 0.000044965 -0.000168693 40 1 -0.000123878 -0.000016363 -0.000027441 41 6 -0.000184318 0.000075679 -0.000027706 42 1 0.000032526 -0.000076360 -0.000009969 43 6 -0.000088662 -0.000116117 0.000127903 44 1 -0.000077426 0.000136915 0.000017220 45 6 -0.000342060 0.000175706 -0.000096115 46 6 0.000041984 -0.000005859 0.000249252 47 6 0.000012082 -0.000013499 -0.000033578 48 1 0.000036363 0.000044621 0.000068165 49 6 0.000007622 0.000152055 -0.000232784 50 6 0.000161736 0.000055487 -0.000125390 51 1 0.000021697 -0.000003936 -0.000006229 52 6 -0.000037878 -0.000152396 -0.000033286 53 6 -0.000015914 -0.000148632 -0.000230968 54 1 0.000047346 -0.000089743 -0.000031818 55 6 -0.000005754 -0.000211331 0.000088551 56 1 -0.000124384 0.000023389 0.000104546 57 6 0.000153940 -0.000070140 0.000163958 58 1 0.000211494 0.000119489 0.000022769 59 14 -0.000018926 -0.000059848 -0.000049463 60 1 0.000002100 0.000031119 0.000002886 61 1 0.000085486 0.000037489 -0.000025277 62 1 0.000057823 0.000031474 -0.000051865 63 1 -0.000030876 -0.000020530 -0.000074559 64 1 0.000015171 -0.000009121 0.000071389 65 1 0.000053397 0.000022569 -0.000041934 66 1 -0.000092094 -0.000068470 -0.000014006 67 1 -0.000005816 -0.000001529 0.000061714 68 1 0.000036352 -0.000025549 -0.000012834 69 1 -0.000083299 -0.000079403 0.000111087 70 1 -0.000001747 0.000031911 -0.000012658 71 1 0.000122850 -0.000019616 -0.000107108 72 1 -0.000032487 0.000009340 -0.000046671 73 1 -0.000044480 0.000085305 0.000034495 74 1 -0.000041116 -0.000004027 0.000002575 75 1 0.000065739 -0.000086138 -0.000046744 76 1 0.000036361 0.000027333 0.000042279 77 1 0.000001787 0.000008003 -0.000008004 78 1 0.000097500 -0.000066970 0.000038054 79 1 0.000008910 -0.000017298 -0.000057641 80 1 -0.000056049 0.000060223 0.000038910 81 1 0.000047517 0.000000541 0.000071147 82 1 -0.000011089 -0.000037952 -0.000061475 83 1 -0.000053743 0.000042586 0.000025628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430374 RMS 0.000108732 Leave Link 716 at Mon Jul 4 14:23:25 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002474721 RMS 0.000191562 Search for a local minimum. Step number 25 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19156D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 DE= -4.37D-05 DEPred=-4.45D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 2.2110D-01 2.0738D-01 Trust test= 9.82D-01 RLast= 6.91D-02 DXMaxT set to 2.07D-01 ITU= 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00037 0.00352 0.00460 0.00469 0.00473 Eigenvalues --- 0.00485 0.00491 0.00493 0.00502 0.00505 Eigenvalues --- 0.00513 0.00543 0.01047 0.01151 0.01192 Eigenvalues --- 0.01277 0.01280 0.01301 0.01310 0.01343 Eigenvalues --- 0.01364 0.01376 0.01387 0.01405 0.01416 Eigenvalues --- 0.01427 0.01451 0.01498 0.01520 0.01659 Eigenvalues --- 0.01762 0.01772 0.01832 0.01880 0.01897 Eigenvalues --- 0.01947 0.01952 0.01972 0.02038 0.02039 Eigenvalues --- 0.02044 0.02048 0.02049 0.02052 0.02056 Eigenvalues --- 0.02058 0.02074 0.02084 0.02085 0.02312 Eigenvalues --- 0.02601 0.03260 0.03542 0.06274 0.06890 Eigenvalues --- 0.06971 0.07006 0.07011 0.07015 0.07038 Eigenvalues --- 0.07043 0.07055 0.07059 0.07061 0.07073 Eigenvalues --- 0.07080 0.07086 0.07101 0.07104 0.07113 Eigenvalues --- 0.07118 0.07121 0.07126 0.07133 0.07147 Eigenvalues --- 0.07166 0.07185 0.08027 0.08745 0.14649 Eigenvalues --- 0.15630 0.15757 0.15930 0.15983 0.15993 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16010 Eigenvalues --- 0.16015 0.16024 0.16027 0.16049 0.16068 Eigenvalues --- 0.16085 0.16198 0.16692 0.17757 0.19478 Eigenvalues --- 0.20066 0.20713 0.22512 0.22528 0.23441 Eigenvalues --- 0.23457 0.23466 0.23482 0.23483 0.23490 Eigenvalues --- 0.23493 0.23818 0.23869 0.23914 0.24013 Eigenvalues --- 0.24500 0.24691 0.24943 0.24977 0.24981 Eigenvalues --- 0.24986 0.24992 0.24993 0.24994 0.24996 Eigenvalues --- 0.24998 0.25004 0.25006 0.25088 0.26147 Eigenvalues --- 0.26914 0.28352 0.28640 0.29310 0.29794 Eigenvalues --- 0.30060 0.30078 0.30163 0.30293 0.30326 Eigenvalues --- 0.30351 0.30391 0.30412 0.30689 0.31327 Eigenvalues --- 0.31677 0.32235 0.33211 0.33215 0.33230 Eigenvalues --- 0.33244 0.33302 0.33309 0.33348 0.33350 Eigenvalues --- 0.33368 0.33385 0.33411 0.33418 0.33420 Eigenvalues --- 0.33426 0.33428 0.33442 0.33455 0.33460 Eigenvalues --- 0.33464 0.33466 0.33469 0.33485 0.33499 Eigenvalues --- 0.33502 0.33523 0.33544 0.33590 0.33593 Eigenvalues --- 0.33607 0.33702 0.33801 0.33824 0.33859 Eigenvalues --- 0.34394 0.34463 0.34509 0.34532 0.34542 Eigenvalues --- 0.34553 0.34656 0.34732 0.34861 0.35843 Eigenvalues --- 0.37096 0.38846 0.39273 0.39845 0.40110 Eigenvalues --- 0.40640 0.41258 0.42149 0.42349 0.42764 Eigenvalues --- 0.43047 0.43410 0.44185 0.44289 0.44436 Eigenvalues --- 0.44523 0.44833 0.45086 0.45169 0.45221 Eigenvalues --- 0.45236 0.45503 0.45643 0.46105 0.53538 Eigenvalues --- 0.54822 0.63196 3.26615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.59735225D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.16D-05 SmlDif= 1.00D-05 RMS Error= 0.3521265484D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09759 -0.19564 0.15011 -0.05632 0.00425 Iteration 1 RMS(Cart)= 0.01229619 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00005043 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 ITry= 1 IFail=0 DXMaxC= 5.37D-02 DCOld= 1.00D+10 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46354 -0.00017 0.00006 0.00056 0.00062 3.46416 R2 3.46183 0.00001 -0.00008 0.00071 0.00063 3.46247 R3 4.16821 0.00046 0.00018 -0.00007 0.00012 4.16832 R4 3.46366 -0.00013 0.00005 0.00052 0.00057 3.46423 R5 3.46201 -0.00008 -0.00004 0.00065 0.00061 3.46262 R6 4.16931 0.00045 0.00016 -0.00019 -0.00003 4.16928 R7 2.68450 -0.00015 -0.00016 -0.00012 -0.00028 2.68422 R8 2.68748 -0.00019 -0.00005 0.00012 0.00007 2.68755 R9 2.64582 0.00018 -0.00006 0.00014 0.00008 2.64590 R10 2.85915 0.00006 -0.00016 -0.00007 -0.00023 2.85892 R11 2.06072 0.00008 -0.00002 0.00007 0.00005 2.06077 R12 2.64099 0.00021 -0.00004 0.00004 0.00001 2.64099 R13 2.63992 0.00027 -0.00004 0.00015 0.00011 2.64003 R14 2.85637 -0.00009 -0.00017 -0.00016 -0.00032 2.85605 R15 2.06071 0.00007 -0.00001 0.00005 0.00004 2.06075 R16 2.64479 0.00013 -0.00008 0.00003 -0.00005 2.64474 R17 2.86168 0.00003 -0.00008 -0.00001 -0.00009 2.86159 R18 2.07417 0.00000 -0.00005 -0.00003 -0.00009 2.07409 R19 2.07517 0.00012 -0.00006 0.00008 0.00002 2.07518 R20 2.07344 0.00005 -0.00009 -0.00001 -0.00010 2.07334 R21 2.07990 0.00008 -0.00007 0.00002 -0.00005 2.07986 R22 2.07474 0.00007 -0.00008 0.00001 -0.00007 2.07467 R23 2.07361 0.00007 -0.00008 0.00001 -0.00007 2.07355 R24 2.07557 0.00016 -0.00004 -0.00000 -0.00004 2.07553 R25 2.07230 0.00008 -0.00008 0.00002 -0.00006 2.07224 R26 2.07661 0.00008 -0.00009 0.00004 -0.00004 2.07657 R27 2.68356 0.00010 -0.00018 0.00003 -0.00015 2.68341 R28 2.68199 -0.00026 -0.00014 -0.00035 -0.00048 2.68151 R29 2.64400 0.00001 -0.00012 0.00004 -0.00008 2.64392 R30 2.85841 -0.00004 -0.00017 -0.00017 -0.00033 2.85808 R31 2.06154 0.00009 -0.00002 0.00006 0.00004 2.06157 R32 2.64138 0.00013 -0.00008 0.00021 0.00013 2.64151 R33 2.63705 0.00010 -0.00004 0.00013 0.00009 2.63714 R34 2.85514 -0.00014 -0.00020 -0.00011 -0.00031 2.85482 R35 2.05887 -0.00000 -0.00003 0.00006 0.00003 2.05891 R36 2.64133 0.00013 -0.00007 0.00020 0.00013 2.64145 R37 2.85462 -0.00018 -0.00016 0.00005 -0.00011 2.85450 R38 2.07474 0.00004 -0.00010 -0.00010 -0.00020 2.07454 R39 2.07283 0.00005 -0.00011 -0.00005 -0.00015 2.07268 R40 2.06878 -0.00010 0.00000 0.00001 0.00002 2.06880 R41 2.07682 0.00010 -0.00007 0.00002 -0.00005 2.07677 R42 2.07284 0.00001 -0.00009 -0.00006 -0.00015 2.07269 R43 2.07692 0.00015 -0.00007 0.00015 0.00009 2.07700 R44 2.06984 -0.00016 -0.00012 -0.00026 -0.00038 2.06946 R45 2.07190 -0.00001 -0.00009 -0.00004 -0.00014 2.07177 R46 2.07771 0.00016 -0.00006 0.00016 0.00010 2.07780 R47 2.68262 -0.00015 -0.00015 -0.00018 -0.00034 2.68229 R48 2.68937 -0.00013 -0.00008 0.00013 0.00005 2.68942 R49 2.64770 0.00015 -0.00007 0.00013 0.00006 2.64776 R50 2.85922 0.00002 -0.00016 -0.00009 -0.00025 2.85897 R51 2.06058 0.00008 -0.00002 0.00007 0.00005 2.06063 R52 2.63909 0.00022 -0.00003 0.00006 0.00003 2.63912 R53 2.64184 0.00025 -0.00004 0.00016 0.00012 2.64196 R54 2.85634 -0.00008 -0.00017 -0.00016 -0.00032 2.85601 R55 2.06088 0.00007 -0.00001 0.00005 0.00004 2.06093 R56 2.64298 0.00015 -0.00007 0.00005 -0.00003 2.64295 R57 2.86178 0.00002 -0.00008 -0.00000 -0.00008 2.86170 R58 2.07406 0.00006 -0.00006 0.00001 -0.00005 2.07402 R59 2.07521 0.00011 -0.00006 0.00007 0.00001 2.07522 R60 2.07348 0.00005 -0.00009 -0.00001 -0.00010 2.07338 R61 2.07985 0.00008 -0.00007 0.00002 -0.00005 2.07981 R62 2.07361 0.00007 -0.00008 0.00001 -0.00007 2.07353 R63 2.07470 0.00007 -0.00008 0.00002 -0.00007 2.07464 R64 2.07553 0.00015 -0.00003 0.00003 -0.00001 2.07552 R65 2.07230 0.00007 -0.00008 0.00002 -0.00006 2.07224 R66 2.07665 0.00007 -0.00009 0.00002 -0.00007 2.07658 R67 2.68390 -0.00016 -0.00011 -0.00031 -0.00042 2.68348 R68 2.68219 -0.00034 -0.00011 -0.00053 -0.00064 2.68155 R69 2.64399 0.00000 -0.00012 0.00003 -0.00008 2.64390 R70 2.85855 -0.00009 -0.00015 -0.00033 -0.00048 2.85807 R71 2.06154 0.00009 -0.00002 0.00006 0.00004 2.06158 R72 2.64139 0.00014 -0.00008 0.00021 0.00013 2.64153 R73 2.63700 0.00013 -0.00005 0.00015 0.00010 2.63711 R74 2.85516 -0.00015 -0.00019 -0.00014 -0.00034 2.85482 R75 2.05889 -0.00001 -0.00003 0.00006 0.00003 2.05892 R76 2.64132 0.00015 -0.00008 0.00022 0.00014 2.64147 R77 2.85483 -0.00026 -0.00013 -0.00017 -0.00030 2.85454 R78 2.07464 0.00009 -0.00010 -0.00003 -0.00013 2.07451 R79 2.07282 0.00005 -0.00010 -0.00004 -0.00014 2.07268 R80 2.06866 -0.00001 -0.00003 0.00013 0.00010 2.06875 R81 2.07691 0.00014 -0.00007 0.00016 0.00009 2.07699 R82 2.07283 0.00000 -0.00009 -0.00005 -0.00015 2.07269 R83 2.07684 0.00009 -0.00007 0.00002 -0.00005 2.07679 R84 2.07006 -0.00020 -0.00012 -0.00033 -0.00045 2.06962 R85 2.07189 0.00001 -0.00010 -0.00000 -0.00010 2.07179 R86 2.07774 0.00012 -0.00005 0.00007 0.00002 2.07776 A1 1.89505 -0.00044 -0.00030 -0.00022 -0.00053 1.89452 A2 2.03039 -0.00050 -0.00007 -0.00068 -0.00076 2.02963 A3 2.24254 0.00094 -0.00025 -0.00129 -0.00155 2.24099 A4 1.89579 -0.00069 -0.00007 -0.00079 -0.00087 1.89492 A5 2.02858 -0.00028 -0.00002 -0.00048 -0.00051 2.02807 A6 2.24204 0.00094 -0.00024 -0.00107 -0.00131 2.24073 A7 2.16404 0.00000 -0.00007 0.00028 0.00021 2.16425 A8 2.03827 -0.00031 0.00002 -0.00030 -0.00028 2.03799 A9 2.08042 0.00031 0.00005 0.00011 0.00015 2.08057 A10 2.07720 -0.00011 -0.00005 -0.00007 -0.00012 2.07707 A11 2.15832 -0.00020 -0.00006 0.00005 -0.00000 2.15831 A12 2.04732 0.00031 0.00011 0.00007 0.00018 2.04750 A13 2.06814 0.00002 -0.00010 -0.00011 -0.00022 2.06792 A14 2.13767 -0.00006 0.00015 0.00013 0.00028 2.13795 A15 2.07723 0.00004 -0.00005 -0.00000 -0.00005 2.07719 A16 2.05628 0.00001 -0.00022 -0.00019 -0.00041 2.05588 A17 2.11130 0.00001 0.00011 0.00008 0.00018 2.11148 A18 2.11549 -0.00002 0.00011 0.00010 0.00021 2.11570 A19 2.08177 0.00004 -0.00005 -0.00004 -0.00008 2.08169 A20 2.13120 -0.00006 0.00016 0.00015 0.00031 2.13150 A21 2.07021 0.00003 -0.00011 -0.00011 -0.00023 2.06998 A22 2.08353 -0.00009 -0.00008 -0.00012 -0.00020 2.08333 A23 2.13827 -0.00027 0.00013 0.00027 0.00040 2.13867 A24 2.06131 0.00036 -0.00005 -0.00013 -0.00018 2.06113 A25 1.94704 0.00013 0.00006 0.00033 0.00039 1.94744 A26 1.94730 -0.00001 0.00004 -0.00006 -0.00001 1.94728 A27 1.92418 0.00004 0.00008 0.00013 0.00021 1.92439 A28 1.85874 -0.00012 -0.00014 -0.00031 -0.00045 1.85829 A29 1.90004 -0.00003 -0.00001 -0.00006 -0.00007 1.89997 A30 1.88405 -0.00002 -0.00004 -0.00006 -0.00010 1.88395 A31 1.93412 0.00003 0.00009 0.00013 0.00022 1.93434 A32 1.93989 0.00000 0.00003 -0.00000 0.00003 1.93992 A33 1.94102 0.00001 0.00003 -0.00001 0.00002 1.94104 A34 1.87329 -0.00002 -0.00009 -0.00010 -0.00018 1.87311 A35 1.87790 -0.00002 -0.00007 -0.00006 -0.00013 1.87777 A36 1.89507 0.00000 -0.00000 0.00003 0.00003 1.89510 A37 1.94606 -0.00003 0.00015 0.00015 0.00031 1.94637 A38 1.92708 0.00006 0.00003 -0.00006 -0.00003 1.92705 A39 1.93561 0.00004 0.00011 0.00021 0.00032 1.93593 A40 1.89272 -0.00001 -0.00014 -0.00025 -0.00039 1.89233 A41 1.86159 -0.00003 -0.00010 0.00004 -0.00006 1.86153 A42 1.89876 -0.00003 -0.00007 -0.00010 -0.00017 1.89859 A43 2.14330 -0.00010 -0.00026 -0.00012 -0.00038 2.14292 A44 2.05441 -0.00008 0.00016 -0.00039 -0.00023 2.05419 A45 2.08490 0.00017 0.00010 0.00038 0.00048 2.08538 A46 2.07412 -0.00010 -0.00003 -0.00027 -0.00031 2.07381 A47 2.15455 -0.00008 -0.00019 -0.00048 -0.00068 2.15387 A48 2.05452 0.00018 0.00022 0.00076 0.00098 2.05550 A49 2.06604 -0.00001 -0.00008 -0.00006 -0.00014 2.06590 A50 2.13629 -0.00001 0.00010 0.00011 0.00021 2.13650 A51 2.08077 0.00002 -0.00002 -0.00003 -0.00005 2.08071 A52 2.05826 0.00003 -0.00020 -0.00006 -0.00027 2.05799 A53 2.10657 -0.00019 0.00007 -0.00019 -0.00012 2.10645 A54 2.11830 0.00016 0.00013 0.00025 0.00038 2.11868 A55 2.08220 0.00004 -0.00007 -0.00004 -0.00011 2.08209 A56 2.13061 -0.00008 0.00019 -0.00001 0.00018 2.13079 A57 2.07037 0.00004 -0.00012 0.00005 -0.00007 2.07030 A58 2.08209 -0.00000 -0.00016 -0.00012 -0.00027 2.08181 A59 2.13149 -0.00038 0.00020 -0.00030 -0.00010 2.13138 A60 2.06944 0.00038 -0.00003 0.00039 0.00035 2.06980 A61 1.94402 0.00007 0.00013 0.00041 0.00054 1.94456 A62 1.92057 0.00004 0.00011 0.00032 0.00042 1.92100 A63 1.95047 -0.00004 -0.00009 -0.00071 -0.00080 1.94967 A64 1.89066 -0.00003 -0.00005 0.00016 0.00011 1.89077 A65 1.86110 -0.00004 -0.00013 -0.00030 -0.00043 1.86067 A66 1.89476 -0.00000 0.00002 0.00013 0.00015 1.89492 A67 1.93889 0.00004 0.00008 0.00024 0.00032 1.93920 A68 1.93977 0.00005 0.00001 0.00018 0.00019 1.93996 A69 1.93718 -0.00010 0.00001 -0.00041 -0.00039 1.93679 A70 1.88996 -0.00003 -0.00003 -0.00002 -0.00005 1.88991 A71 1.87183 0.00004 -0.00008 0.00010 0.00002 1.87185 A72 1.88368 -0.00001 0.00000 -0.00010 -0.00010 1.88358 A73 1.94168 -0.00018 0.00004 -0.00011 -0.00006 1.94161 A74 1.92926 0.00006 -0.00001 -0.00005 -0.00006 1.92920 A75 1.93212 0.00006 0.00012 0.00030 0.00043 1.93254 A76 1.89141 0.00004 -0.00007 -0.00029 -0.00036 1.89105 A77 1.86585 0.00003 -0.00003 0.00020 0.00017 1.86602 A78 1.90174 -0.00000 -0.00006 -0.00006 -0.00013 1.90161 A79 2.16451 -0.00009 -0.00003 0.00006 0.00003 2.16454 A80 2.03793 -0.00018 -0.00003 -0.00014 -0.00017 2.03776 A81 2.08037 0.00027 0.00005 0.00012 0.00018 2.08054 A82 2.07698 -0.00007 -0.00006 -0.00004 -0.00011 2.07687 A83 2.15952 -0.00026 -0.00004 -0.00018 -0.00022 2.15931 A84 2.04635 0.00033 0.00011 0.00026 0.00037 2.04672 A85 2.06846 0.00002 -0.00011 -0.00010 -0.00021 2.06825 A86 2.13798 -0.00006 0.00015 0.00010 0.00026 2.13824 A87 2.07661 0.00004 -0.00004 0.00001 -0.00004 2.07657 A88 2.05624 0.00000 -0.00022 -0.00018 -0.00039 2.05584 A89 2.11496 -0.00001 0.00009 0.00008 0.00017 2.11513 A90 2.11187 0.00001 0.00012 0.00009 0.00021 2.11209 A91 2.08248 0.00003 -0.00005 -0.00004 -0.00009 2.08239 A92 2.13091 -0.00005 0.00015 0.00014 0.00029 2.13121 A93 2.06978 0.00002 -0.00010 -0.00010 -0.00021 2.06957 A94 2.08381 -0.00009 -0.00008 -0.00014 -0.00022 2.08359 A95 2.13737 -0.00017 0.00010 0.00032 0.00042 2.13779 A96 2.06193 0.00026 -0.00002 -0.00017 -0.00019 2.06174 A97 1.94738 0.00005 0.00009 0.00019 0.00028 1.94766 A98 1.94736 -0.00000 0.00003 -0.00005 -0.00002 1.94734 A99 1.92401 0.00005 0.00008 0.00018 0.00026 1.92427 A100 1.85884 -0.00008 -0.00015 -0.00032 -0.00047 1.85836 A101 1.89991 -0.00001 -0.00001 -0.00001 -0.00002 1.89989 A102 1.88384 -0.00002 -0.00005 -0.00000 -0.00005 1.88379 A103 1.93399 0.00003 0.00007 0.00010 0.00017 1.93416 A104 1.94034 0.00001 0.00003 0.00001 0.00004 1.94038 A105 1.94078 0.00001 0.00004 -0.00001 0.00003 1.94082 A106 1.87800 -0.00002 -0.00006 -0.00005 -0.00011 1.87789 A107 1.87349 -0.00002 -0.00008 -0.00010 -0.00018 1.87331 A108 1.89468 0.00000 -0.00000 0.00004 0.00003 1.89472 A109 1.94607 -0.00002 0.00015 0.00015 0.00030 1.94637 A110 1.92711 0.00004 0.00004 -0.00007 -0.00003 1.92708 A111 1.93556 0.00005 0.00010 0.00023 0.00033 1.93589 A112 1.89277 -0.00001 -0.00014 -0.00023 -0.00037 1.89241 A113 1.86156 -0.00003 -0.00011 0.00004 -0.00007 1.86149 A114 1.89876 -0.00003 -0.00005 -0.00014 -0.00020 1.89857 A115 2.14405 -0.00047 -0.00010 -0.00051 -0.00061 2.14344 A116 2.05362 0.00025 0.00001 0.00008 0.00009 2.05371 A117 2.08491 0.00021 0.00008 0.00036 0.00044 2.08535 A118 2.07396 -0.00003 -0.00006 -0.00012 -0.00018 2.07378 A119 2.15501 -0.00034 -0.00005 -0.00096 -0.00101 2.15400 A120 2.05421 0.00037 0.00010 0.00108 0.00119 2.05540 A121 2.06600 0.00002 -0.00010 -0.00001 -0.00012 2.06589 A122 2.13641 -0.00007 0.00014 -0.00001 0.00013 2.13655 A123 2.08070 0.00005 -0.00003 0.00002 -0.00002 2.08068 A124 2.05829 0.00001 -0.00021 -0.00008 -0.00029 2.05800 A125 2.10651 -0.00017 0.00008 -0.00015 -0.00008 2.10643 A126 2.11834 0.00016 0.00013 0.00022 0.00035 2.11869 A127 2.08219 0.00005 -0.00007 -0.00004 -0.00011 2.08208 A128 2.13064 -0.00009 0.00020 -0.00007 0.00013 2.13077 A129 2.07036 0.00005 -0.00013 0.00010 -0.00002 2.07034 A130 2.08205 -0.00003 -0.00014 -0.00006 -0.00021 2.08185 A131 2.13160 -0.00037 0.00022 -0.00046 -0.00024 2.13137 A132 2.06934 0.00040 -0.00007 0.00053 0.00045 2.06979 A133 1.94434 -0.00002 0.00015 0.00010 0.00025 1.94459 A134 1.92052 0.00005 0.00008 0.00031 0.00039 1.92091 A135 1.95049 -0.00002 -0.00004 -0.00065 -0.00070 1.94979 A136 1.89055 0.00001 -0.00008 0.00027 0.00019 1.89074 A137 1.86090 -0.00002 -0.00014 -0.00008 -0.00022 1.86069 A138 1.89478 -0.00000 0.00001 0.00007 0.00008 1.89486 A139 1.93723 -0.00009 0.00002 -0.00040 -0.00038 1.93685 A140 1.93979 0.00005 0.00001 0.00017 0.00017 1.93996 A141 1.93886 0.00004 0.00008 0.00022 0.00030 1.93916 A142 1.88375 -0.00001 0.00000 -0.00011 -0.00011 1.88364 A143 1.87180 0.00005 -0.00008 0.00012 0.00003 1.87183 A144 1.88988 -0.00003 -0.00003 0.00000 -0.00003 1.88986 A145 1.94172 -0.00021 0.00014 -0.00033 -0.00019 1.94153 A146 1.92913 0.00007 -0.00004 0.00009 0.00004 1.92917 A147 1.93237 0.00004 0.00012 0.00016 0.00027 1.93264 A148 1.89120 0.00006 -0.00011 -0.00007 -0.00018 1.89102 A149 1.86591 0.00004 -0.00003 0.00013 0.00010 1.86601 A150 1.90172 0.00001 -0.00008 0.00002 -0.00006 1.90166 A151 1.81088 0.00247 -0.00007 -0.00038 -0.00044 1.81043 D1 2.02222 0.00050 -0.00126 0.00392 0.00266 2.02488 D2 -1.08653 0.00045 -0.00102 0.00084 -0.00019 -1.08672 D3 -0.66592 0.00020 -0.00004 0.00825 0.00821 -0.65771 D4 2.50852 0.00016 0.00020 0.00516 0.00536 2.51388 D5 -0.68855 0.00002 0.00088 -0.00183 -0.00096 -0.68951 D6 2.41640 -0.00026 0.00098 -0.00564 -0.00465 2.41175 D7 1.92760 -0.00021 -0.00047 -0.00659 -0.00706 1.92054 D8 -1.25063 -0.00049 -0.00037 -0.01039 -0.01076 -1.26139 D9 2.63150 -0.00021 -0.00093 -0.00042 -0.00135 2.63015 D10 0.04911 -0.00002 0.00057 0.00454 0.00511 0.05422 D11 2.02428 0.00032 0.00003 0.00221 0.00224 2.02653 D12 -1.08753 0.00031 0.00013 0.00063 0.00075 -1.08678 D13 -0.66095 0.00009 0.00070 0.00673 0.00743 -0.65352 D14 2.51042 0.00008 0.00079 0.00514 0.00593 2.51635 D15 -0.68740 0.00007 0.00024 -0.00163 -0.00139 -0.68879 D16 2.41628 -0.00015 0.00014 -0.00370 -0.00356 2.41272 D17 1.92501 -0.00018 -0.00045 -0.00665 -0.00710 1.91791 D18 -1.25451 -0.00040 -0.00054 -0.00872 -0.00926 -1.26377 D19 2.63169 -0.00024 -0.00035 -0.00097 -0.00132 2.63037 D20 0.05262 0.00009 0.00040 0.00446 0.00486 0.05748 D21 -3.11439 0.00002 0.00008 -0.00145 -0.00137 -3.11575 D22 -0.00213 0.00013 0.00006 0.00103 0.00109 -0.00104 D23 -0.00638 0.00005 -0.00016 0.00170 0.00154 -0.00485 D24 3.10587 0.00017 -0.00018 0.00417 0.00399 3.10987 D25 3.10827 -0.00001 -0.00003 0.00150 0.00147 3.10973 D26 -0.02025 0.00003 -0.00019 0.00038 0.00019 -0.02006 D27 -0.00213 -0.00005 0.00019 -0.00143 -0.00124 -0.00337 D28 -3.13064 -0.00001 0.00004 -0.00255 -0.00251 -3.13316 D29 3.12924 0.00001 0.00001 0.00018 0.00019 3.12944 D30 0.00612 -0.00003 0.00005 -0.00081 -0.00076 0.00536 D31 0.01513 -0.00009 0.00003 -0.00214 -0.00211 0.01302 D32 -3.10799 -0.00013 0.00007 -0.00313 -0.00306 -3.11105 D33 -0.70870 0.00003 0.00034 0.00020 0.00054 -0.70816 D34 1.36793 -0.00004 0.00023 -0.00001 0.00022 1.36814 D35 -2.82198 -0.00005 0.00026 -0.00004 0.00022 -2.82176 D36 2.40402 0.00014 0.00032 0.00264 0.00295 2.40698 D37 -1.80254 0.00007 0.00021 0.00242 0.00263 -1.79990 D38 0.29074 0.00006 0.00023 0.00240 0.00264 0.29338 D39 0.00283 -0.00000 0.00003 -0.00037 -0.00033 0.00250 D40 -3.12290 0.00001 -0.00009 0.00052 0.00043 -3.12246 D41 -3.12020 -0.00004 0.00007 -0.00136 -0.00129 -3.12149 D42 0.03726 -0.00003 -0.00005 -0.00047 -0.00052 0.03674 D43 3.13510 0.00000 -0.00001 0.00097 0.00096 3.13605 D44 -0.01182 0.00001 -0.00000 0.00065 0.00065 -0.01117 D45 -0.02240 -0.00001 0.00011 0.00008 0.00019 -0.02221 D46 3.11387 -0.00001 0.00012 -0.00024 -0.00012 3.11375 D47 1.46338 0.00000 0.00027 -0.00105 -0.00078 1.46260 D48 -0.61812 0.00001 0.00030 -0.00101 -0.00071 -0.61883 D49 -2.73178 -0.00000 0.00026 -0.00105 -0.00078 -2.73256 D50 -1.66180 0.00002 0.00015 -0.00014 0.00002 -1.66179 D51 2.53988 0.00002 0.00018 -0.00010 0.00008 2.53996 D52 0.42623 0.00001 0.00014 -0.00013 0.00001 0.42624 D53 0.01153 0.00002 -0.00011 0.00025 0.00014 0.01167 D54 3.14062 -0.00002 0.00004 0.00132 0.00136 -3.14120 D55 -3.13535 0.00002 -0.00010 -0.00007 -0.00017 -3.13551 D56 -0.00626 -0.00002 0.00005 0.00100 0.00106 -0.00520 D57 1.20317 -0.00006 -0.00015 0.00036 0.00021 1.20338 D58 -2.97467 -0.00006 -0.00020 0.00010 -0.00010 -2.97477 D59 -0.86863 -0.00003 -0.00019 0.00007 -0.00012 -0.86875 D60 -1.92550 -0.00002 -0.00030 -0.00075 -0.00105 -1.92655 D61 0.17984 -0.00002 -0.00035 -0.00100 -0.00135 0.17849 D62 2.28588 0.00001 -0.00034 -0.00104 -0.00138 2.28450 D63 3.10114 -0.00007 0.00031 -0.00227 -0.00196 3.09918 D64 -0.03964 0.00002 -0.00002 0.00088 0.00085 -0.03879 D65 -0.00320 0.00022 0.00020 0.00161 0.00182 -0.00138 D66 3.13921 0.00031 -0.00013 0.00476 0.00463 -3.13935 D67 -3.11504 0.00010 0.00007 0.00344 0.00351 -3.11153 D68 0.00633 -0.00001 0.00051 0.00188 0.00239 0.00872 D69 -0.00882 -0.00018 0.00016 -0.00024 -0.00008 -0.00890 D70 3.11255 -0.00029 0.00060 -0.00180 -0.00120 3.11135 D71 3.13665 -0.00006 -0.00025 -0.00007 -0.00032 3.13632 D72 0.00900 -0.00010 -0.00041 -0.00114 -0.00156 0.00744 D73 -0.00571 -0.00015 0.00006 -0.00304 -0.00298 -0.00869 D74 -3.13336 -0.00018 -0.00010 -0.00411 -0.00421 -3.13757 D75 1.38141 -0.00009 -0.00029 -0.00527 -0.00557 1.37585 D76 -2.80473 -0.00005 -0.00020 -0.00460 -0.00480 -2.80953 D77 -0.69829 -0.00005 -0.00016 -0.00469 -0.00485 -0.70314 D78 -1.75937 -0.00000 -0.00062 -0.00216 -0.00278 -1.76216 D79 0.33767 0.00004 -0.00053 -0.00149 -0.00202 0.33566 D80 2.44410 0.00004 -0.00049 -0.00158 -0.00206 2.44204 D81 -0.00243 -0.00007 0.00024 -0.00072 -0.00048 -0.00291 D82 3.12762 -0.00005 -0.00005 -0.00098 -0.00103 3.12659 D83 -3.12997 -0.00011 0.00008 -0.00180 -0.00172 -3.13169 D84 0.00009 -0.00009 -0.00021 -0.00206 -0.00227 -0.00218 D85 3.12903 0.00011 -0.00022 0.00144 0.00123 3.13025 D86 -0.01027 0.00011 0.00014 0.00218 0.00231 -0.00795 D87 -0.00094 0.00009 0.00008 0.00170 0.00179 0.00084 D88 -3.14024 0.00010 0.00043 0.00244 0.00287 -3.13737 D89 0.94790 -0.00002 0.00065 -0.00276 -0.00211 0.94579 D90 3.05353 0.00000 0.00067 -0.00250 -0.00183 3.05170 D91 -1.13312 -0.00004 0.00069 -0.00278 -0.00209 -1.13520 D92 -2.20563 -0.00000 0.00034 -0.00303 -0.00269 -2.20832 D93 -0.10000 0.00002 0.00037 -0.00277 -0.00240 -0.10241 D94 1.99654 -0.00002 0.00038 -0.00305 -0.00266 1.99387 D95 0.01588 0.00001 -0.00034 -0.00171 -0.00204 0.01384 D96 -3.10621 0.00012 -0.00076 -0.00020 -0.00096 -3.10717 D97 -3.12343 0.00002 0.00001 -0.00098 -0.00096 -3.12439 D98 0.03766 0.00013 -0.00041 0.00053 0.00013 0.03779 D99 1.00426 0.00003 -0.00033 -0.00734 -0.00767 0.99659 D100 3.10650 -0.00000 -0.00039 -0.00781 -0.00820 3.09830 D101 -1.06777 0.00007 -0.00040 -0.00772 -0.00812 -1.07589 D102 -2.15741 -0.00008 0.00010 -0.00889 -0.00879 -2.16621 D103 -0.05517 -0.00011 0.00003 -0.00936 -0.00933 -0.06449 D104 2.05375 -0.00004 0.00003 -0.00927 -0.00924 2.04451 D105 -3.11804 0.00001 0.00006 -0.00042 -0.00035 -3.11839 D106 -0.00515 0.00009 0.00022 0.00136 0.00158 -0.00357 D107 -0.00690 0.00002 -0.00004 0.00120 0.00117 -0.00574 D108 3.10599 0.00009 0.00012 0.00298 0.00310 3.10909 D109 3.11128 -0.00001 -0.00004 0.00051 0.00047 3.11175 D110 -0.01746 0.00001 -0.00009 -0.00032 -0.00041 -0.01787 D111 -0.00204 -0.00001 0.00005 -0.00100 -0.00094 -0.00298 D112 -3.13078 0.00001 0.00001 -0.00183 -0.00182 -3.13261 D113 3.13035 0.00001 0.00002 0.00011 0.00013 3.13048 D114 0.00672 -0.00001 0.00001 -0.00059 -0.00058 0.00613 D115 0.01560 -0.00005 -0.00012 -0.00155 -0.00167 0.01393 D116 -3.10803 -0.00007 -0.00013 -0.00225 -0.00238 -3.11041 D117 -0.70216 0.00004 0.00034 0.00018 0.00052 -0.70164 D118 1.37485 -0.00003 0.00022 -0.00013 0.00009 1.37494 D119 -2.81539 -0.00002 0.00024 -0.00005 0.00018 -2.81521 D120 2.41120 0.00010 0.00049 0.00192 0.00241 2.41361 D121 -1.79497 0.00003 0.00037 0.00161 0.00198 -1.79299 D122 0.29797 0.00004 0.00039 0.00169 0.00208 0.30004 D123 0.00261 0.00001 0.00000 -0.00024 -0.00023 0.00238 D124 -3.12277 0.00001 -0.00005 0.00035 0.00030 -3.12248 D125 -3.12094 -0.00002 -0.00001 -0.00094 -0.00095 -3.12189 D126 0.03686 -0.00001 -0.00006 -0.00035 -0.00042 0.03644 D127 3.13525 -0.00000 0.00002 0.00069 0.00071 3.13595 D128 -0.01205 -0.00000 0.00002 0.00045 0.00047 -0.01158 D129 -0.02252 -0.00001 0.00007 0.00011 0.00018 -0.02235 D130 3.11336 -0.00001 0.00007 -0.00013 -0.00006 3.11330 D131 1.68077 -0.00001 -0.00026 -0.00030 -0.00056 1.68021 D132 -0.40685 -0.00001 -0.00025 -0.00032 -0.00056 -0.40742 D133 -2.52017 -0.00002 -0.00029 -0.00036 -0.00066 -2.52083 D134 -1.44410 -0.00001 -0.00031 0.00031 -0.00001 -1.44411 D135 2.75146 -0.00000 -0.00030 0.00029 -0.00001 2.75146 D136 0.63815 -0.00001 -0.00035 0.00024 -0.00010 0.63805 D137 0.01183 0.00001 -0.00004 0.00017 0.00012 0.01195 D138 3.14112 -0.00002 0.00000 0.00096 0.00097 -3.14109 D139 -3.13543 0.00001 -0.00004 -0.00007 -0.00011 -3.13554 D140 -0.00613 -0.00001 0.00001 0.00073 0.00073 -0.00540 D141 1.19947 -0.00005 -0.00012 -0.00042 -0.00055 1.19892 D142 -2.97829 -0.00005 -0.00017 -0.00066 -0.00083 -2.97912 D143 -0.87227 -0.00003 -0.00015 -0.00073 -0.00087 -0.87314 D144 -1.92943 -0.00003 -0.00017 -0.00124 -0.00142 -1.93085 D145 0.17600 -0.00003 -0.00022 -0.00148 -0.00170 0.17430 D146 2.28202 -0.00001 -0.00019 -0.00155 -0.00174 2.28028 D147 3.10134 -0.00006 0.00044 -0.00286 -0.00241 3.09893 D148 -0.03745 -0.00001 0.00040 -0.00253 -0.00213 -0.03958 D149 -0.00168 0.00017 0.00054 -0.00074 -0.00020 -0.00188 D150 -3.14047 0.00022 0.00050 -0.00042 0.00008 -3.14039 D151 -3.11521 0.00010 -0.00004 0.00391 0.00386 -3.11135 D152 0.00518 0.00004 0.00004 0.00449 0.00453 0.00970 D153 -0.01020 -0.00013 -0.00014 0.00189 0.00175 -0.00846 D154 3.11018 -0.00020 -0.00006 0.00247 0.00241 3.11259 D155 3.13703 -0.00006 -0.00026 -0.00053 -0.00080 3.13623 D156 0.00829 -0.00007 -0.00054 -0.00022 -0.00076 0.00753 D157 -0.00721 -0.00012 -0.00022 -0.00084 -0.00107 -0.00827 D158 -3.13594 -0.00012 -0.00050 -0.00053 -0.00103 -3.13698 D159 1.38152 -0.00008 -0.00007 -0.00661 -0.00668 1.37484 D160 -2.80459 -0.00005 -0.00002 -0.00600 -0.00602 -2.81061 D161 -0.69817 -0.00003 0.00003 -0.00614 -0.00611 -0.70428 D162 -1.75730 -0.00002 -0.00011 -0.00629 -0.00640 -1.76370 D163 0.33978 0.00001 -0.00006 -0.00568 -0.00574 0.33404 D164 2.44620 0.00002 -0.00001 -0.00582 -0.00583 2.44037 D165 -0.00269 -0.00006 0.00012 0.00003 0.00015 -0.00254 D166 3.12885 -0.00008 0.00004 -0.00215 -0.00211 3.12675 D167 -3.13132 -0.00007 -0.00016 0.00034 0.00018 -3.13113 D168 0.00022 -0.00009 -0.00024 -0.00184 -0.00207 -0.00185 D169 3.13024 0.00007 0.00004 -0.00042 -0.00038 3.12986 D170 -0.00987 0.00010 0.00030 0.00118 0.00148 -0.00838 D171 -0.00123 0.00009 0.00012 0.00178 0.00190 0.00067 D172 -3.14133 0.00012 0.00038 0.00337 0.00376 -3.13758 D173 -1.13157 -0.00002 0.00059 -0.00184 -0.00125 -1.13282 D174 3.05495 0.00002 0.00057 -0.00155 -0.00098 3.05398 D175 0.94943 -0.00000 0.00055 -0.00182 -0.00126 0.94816 D176 1.99962 -0.00004 0.00051 -0.00410 -0.00359 1.99603 D177 -0.09704 0.00000 0.00049 -0.00381 -0.00332 -0.10036 D178 -2.20257 -0.00002 0.00047 -0.00407 -0.00360 -2.20617 D179 0.01630 -0.00001 -0.00029 -0.00214 -0.00243 0.01387 D180 -3.10485 0.00006 -0.00037 -0.00269 -0.00306 -3.10791 D181 -3.12381 0.00003 -0.00003 -0.00056 -0.00058 -3.12440 D182 0.03823 0.00010 -0.00011 -0.00111 -0.00121 0.03701 D183 1.00760 -0.00001 -0.00015 -0.00987 -0.01002 0.99758 D184 3.10952 -0.00002 -0.00022 -0.01011 -0.01033 3.09918 D185 -1.06469 0.00006 -0.00027 -0.00992 -0.01020 -1.07489 D186 -2.15505 -0.00007 -0.00007 -0.00929 -0.00937 -2.16442 D187 -0.05313 -0.00009 -0.00014 -0.00954 -0.00968 -0.06282 D188 2.05584 -0.00001 -0.00020 -0.00935 -0.00955 2.04629 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.053726 0.001800 NO RMS Displacement 0.012315 0.001200 NO Predicted change in Energy=-1.937985D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 14:23:28 2016, MaxMem= 2147483648 cpu: 16.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.13D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.656582 -0.898993 -0.513672 2 15 0 -1.657921 -0.897481 0.514622 3 6 0 3.349755 -1.526403 -0.197478 4 6 0 3.705764 -2.320925 0.924844 5 6 0 5.039435 -2.717995 1.080007 6 1 0 5.305436 -3.318121 1.950818 7 6 0 6.040515 -2.357132 0.174041 8 6 0 5.675859 -1.567573 -0.919283 9 1 0 6.438770 -1.267594 -1.638429 10 6 0 4.356430 -1.150748 -1.129205 11 6 0 2.726189 -2.744170 1.997267 12 1 0 2.037025 -1.930798 2.258255 13 6 0 7.465184 -2.825419 0.361711 14 1 0 7.602816 -3.835786 -0.052491 15 6 0 4.063134 -0.297137 -2.345099 16 1 0 3.809419 0.733349 -2.062190 17 6 0 1.690178 0.931493 -0.440433 18 6 0 2.458353 1.648750 0.514477 19 6 0 2.463564 3.046900 0.463060 20 1 0 3.052243 3.590611 1.203318 21 6 0 1.733244 3.764390 -0.488657 22 6 0 0.980214 3.041810 -1.415096 23 1 0 0.393938 3.578565 -2.160243 24 6 0 0.948607 1.644374 -1.417885 25 6 0 3.282871 0.980105 1.591753 26 1 0 4.233497 0.602890 1.192783 27 6 0 1.751749 5.274964 -0.496555 28 1 0 2.781051 5.657957 -0.536717 29 6 0 0.142527 0.941685 -2.484744 30 1 0 -0.596145 0.264782 -2.042668 31 6 0 -3.350886 -1.524601 0.196535 32 6 0 -3.705362 -2.320724 -0.923841 33 6 0 -5.039473 -2.719985 -1.078508 34 1 0 -5.304849 -3.322587 -1.947702 35 6 0 -6.040738 -2.358685 -0.174450 36 6 0 -5.677292 -1.565759 0.918144 37 1 0 -6.440459 -1.264687 1.636705 38 6 0 -4.359161 -1.147754 1.127558 39 6 0 -2.726076 -2.745110 -1.996114 40 1 0 -2.033370 -1.933934 -2.254387 41 6 0 -7.466171 -2.826552 -0.357160 42 1 0 -7.662953 -3.726042 0.245735 43 6 0 -4.066124 -0.291178 2.341499 44 1 0 -3.808637 0.737641 2.055957 45 6 0 -1.690169 0.933071 0.440417 46 6 0 -2.457014 1.651032 -0.515082 47 6 0 -2.461024 3.049173 -0.463613 48 1 0 -3.048595 3.593428 -1.204354 49 6 0 -1.730726 3.766031 0.488606 50 6 0 -0.978586 3.042823 1.415250 51 1 0 -0.392053 3.579095 2.160551 52 6 0 -0.948239 1.645352 1.418066 53 6 0 -3.280812 0.983307 -1.593478 54 1 0 -4.231614 0.605576 -1.195460 55 6 0 -1.748119 5.276618 0.496604 56 1 0 -1.286810 5.680191 -0.415722 57 6 0 -0.142269 0.941963 2.484572 58 1 0 0.596829 0.265705 2.042010 59 14 0 -0.001390 -2.260498 -0.000930 60 1 0 -1.197250 5.674206 1.357696 61 1 0 -2.777094 5.660313 0.538617 62 1 0 -4.937780 -0.258617 3.006063 63 1 0 -3.207988 -0.686426 2.902675 64 1 0 -7.669198 -3.078969 -1.405519 65 1 0 -8.180743 -2.056423 -0.038470 66 1 0 -2.107083 -3.590040 -1.666126 67 1 0 -3.264063 -3.053636 -2.901212 68 1 0 -0.387417 1.670675 -3.108985 69 1 0 0.794160 0.329926 -3.125122 70 1 0 1.202616 5.672995 -1.358551 71 1 0 1.289090 5.678778 0.414985 72 1 0 3.504610 1.694607 2.393825 73 1 0 2.762109 0.120118 2.025036 74 1 0 0.387281 1.670589 3.109592 75 1 0 -0.793803 0.329360 3.124203 76 1 0 -3.502192 1.698638 -2.394911 77 1 0 -2.759744 0.123882 -2.027443 78 1 0 2.103373 -3.585686 1.665815 79 1 0 3.263979 -3.057064 2.900956 80 1 0 4.933374 -0.269221 -3.011727 81 1 0 3.202550 -0.691561 -2.903082 82 1 0 7.730692 -2.869530 1.426077 83 1 0 8.172538 -2.159019 -0.147768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245098 0.0644992 0.0496909 Leave Link 202 at Mon Jul 4 14:23:28 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5243.2112599469 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1981983245 Hartrees. Nuclear repulsion after empirical dispersion term = 5243.0130616224 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 14:23:28 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.20D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.98D-07 NDBF= 5165 NBFD= 5165 NRank= 5118 NBFDU= 5118 S*AI*S= 14.0816687080 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1086 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 14:26:03 2016, MaxMem= 2147483648 cpu: 1222.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:26:06 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000012 0.000313 -0.000097 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58376386370 Leave Link 401 at Mon Jul 4 14:26:28 2016, MaxMem= 2147483648 cpu: 181.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93186898856 DIIS: error= 3.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93186898856 IErMin= 1 ErrMin= 3.40D-04 ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 2.36D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=4.06D-03 OVMax= 3.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.32D-05 CP: 1.00D+00 E= -2369.93224367116 Delta-E= -0.000374682599 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93224367116 IErMin= 2 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 2.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-02 0.991D+00 Coeff: 0.922D-02 0.991D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=5.76D-04 DE=-3.75D-04 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93219356203 Delta-E= 0.000050109127 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93219356203 IErMin= 1 ErrMin= 9.38D-05 ErrMax= 9.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=5.76D-04 DE= 5.01D-05 OVMax= 2.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.98D-05 CP: 1.00D+00 E= -2369.93214555702 Delta-E= 0.000048005011 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93219356203 IErMin= 1 ErrMin= 9.38D-05 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.82D-05 IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01 Coeff-Com: 0.672D+00 0.328D+00 Coeff-En: 0.752D+00 0.248D+00 Coeff: 0.721D+00 0.279D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=4.10D-04 DE= 4.80D-05 OVMax= 2.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.17D-06 CP: 1.00D+00 9.67D-01 E= -2369.93221266322 Delta-E= -0.000067106196 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93221266322 IErMin= 3 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00 0.142D+00 0.655D+00 Coeff: 0.203D+00 0.142D+00 0.655D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.17D-04 DE=-6.71D-05 OVMax= 1.08D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 9.77D-01 8.94D-01 E= -2369.93221076773 Delta-E= 0.000001895490 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93221266322 IErMin= 3 ErrMin= 5.50D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-02 0.406D-01 0.566D+00 0.387D+00 Coeff: 0.640D-02 0.406D-01 0.566D+00 0.387D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.78D-04 DE= 1.90D-06 OVMax= 7.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.57D-07 CP: 1.00D+00 9.87D-01 9.72D-01 4.61D-01 E= -2369.93221499351 Delta-E= -0.000004225781 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93221499351 IErMin= 5 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-02 0.195D-01 0.364D+00 0.281D+00 0.346D+00 Coeff: -0.989D-02 0.195D-01 0.364D+00 0.281D+00 0.346D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=5.88D-05 DE=-4.23D-06 OVMax= 1.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 9.88D-01 9.56D-01 4.68D-01 5.54D-01 E= -2369.93221530731 Delta-E= -0.000000313805 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93221530731 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.974D-02 0.190D+00 0.152D+00 0.226D+00 0.430D+00 Coeff: -0.646D-02 0.974D-02 0.190D+00 0.152D+00 0.226D+00 0.430D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.81D-05 DE=-3.14D-07 OVMax= 6.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 9.89D-01 9.57D-01 4.59D-01 5.70D-01 CP: 8.28D-01 E= -2369.93221531851 Delta-E= -0.000000011201 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93221531851 IErMin= 7 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.454D-02 0.891D-01 0.735D-01 0.121D+00 0.326D+00 Coeff-Com: 0.389D+00 Coeff: -0.332D-02 0.454D-02 0.891D-01 0.735D-01 0.121D+00 0.326D+00 Coeff: 0.389D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.39D-08 MaxDP=1.10D-05 DE=-1.12D-08 OVMax= 3.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 9.89D-01 9.56D-01 4.62D-01 5.69D-01 CP: 8.51D-01 5.83D-01 E= -2369.93221532144 Delta-E= -0.000000002928 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93221532144 IErMin= 8 ErrMin= 7.45D-07 ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.137D-02 0.268D-01 0.235D-01 0.437D-01 0.161D+00 Coeff-Com: 0.331D+00 0.413D+00 Coeff: -0.111D-02 0.137D-02 0.268D-01 0.235D-01 0.437D-01 0.161D+00 Coeff: 0.331D+00 0.413D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=4.60D-06 DE=-2.93D-09 OVMax= 1.53D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 9.89D-01 9.56D-01 4.63D-01 5.73D-01 CP: 8.42D-01 6.77D-01 5.59D-01 E= -2369.93221532231 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93221532231 IErMin= 9 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-11 BMatP= 8.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03 0.377D-03 0.783D-02 0.737D-02 0.155D-01 0.714D-01 Coeff-Com: 0.178D+00 0.279D+00 0.441D+00 Coeff: -0.378D-03 0.377D-03 0.783D-02 0.737D-02 0.155D-01 0.714D-01 Coeff: 0.178D+00 0.279D+00 0.441D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=7.60D-07 DE=-8.67D-10 OVMax= 2.78D-06 SCF Done: E(RB97D) = -2369.93221532 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0031 KE= 2.362499340592D+03 PE=-1.604558701295D+04 EE= 6.070142395416D+03 Leave Link 502 at Mon Jul 4 14:30:20 2016, MaxMem= 2147483648 cpu: 1820.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 14:30:21 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 14:30:21 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 14:31:14 2016, MaxMem= 2147483648 cpu: 390.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 8.36083458D-04 8.61035283D-01 5.58019388D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000274361 -0.000001658 0.000362350 2 15 0.000264666 -0.000181773 -0.000305933 3 6 -0.000089866 0.000099839 -0.000030157 4 6 0.000111819 -0.000031787 -0.000002271 5 6 -0.000076598 -0.000096582 -0.000080471 6 1 -0.000008644 -0.000043216 -0.000058909 7 6 -0.000038513 -0.000074150 -0.000041335 8 6 -0.000104906 0.000043119 0.000077519 9 1 -0.000052953 0.000025879 0.000027828 10 6 0.000103240 0.000054078 0.000068231 11 6 -0.000061428 0.000094761 0.000041933 12 1 0.000099552 0.000029529 -0.000016773 13 6 0.000127655 0.000062306 0.000008072 14 1 -0.000026835 -0.000077453 0.000053827 15 6 0.000112440 -0.000065870 -0.000113868 16 1 0.000113954 0.000128802 -0.000096540 17 6 0.000194994 0.000016198 0.000142381 18 6 -0.000149651 -0.000032295 -0.000153866 19 6 -0.000058704 0.000039208 -0.000066212 20 1 -0.000025183 0.000025591 -0.000073225 21 6 0.000016587 -0.000001775 0.000159089 22 6 -0.000007376 0.000131797 0.000081661 23 1 -0.000011941 -0.000003058 0.000004088 24 6 -0.000029639 0.000019397 0.000092696 25 6 -0.000011492 -0.000008934 0.000129712 26 1 -0.000050288 -0.000018155 0.000035289 27 6 -0.000048115 -0.000175574 -0.000017032 28 1 -0.000100458 0.000043601 -0.000000456 29 6 -0.000221568 -0.000068247 -0.000023797 30 1 -0.000153851 0.000041472 -0.000082150 31 6 0.000093602 0.000180357 -0.000012552 32 6 -0.000110031 -0.000033254 0.000059494 33 6 0.000044351 -0.000094895 0.000107803 34 1 0.000006379 -0.000023359 0.000069213 35 6 0.000050669 -0.000031832 0.000023105 36 6 0.000107376 0.000010495 -0.000066526 37 1 0.000050630 0.000009763 -0.000035670 38 6 -0.000101856 0.000085213 -0.000084921 39 6 0.000096522 0.000065959 -0.000053668 40 1 -0.000081406 0.000084407 0.000004857 41 6 -0.000124017 0.000056716 -0.000024126 42 1 0.000020799 -0.000095558 -0.000022780 43 6 -0.000089461 -0.000024581 0.000121132 44 1 -0.000081652 0.000133408 0.000041803 45 6 -0.000249706 -0.000005681 -0.000115354 46 6 0.000112794 -0.000011925 0.000164871 47 6 0.000066410 0.000063831 0.000040754 48 1 0.000028762 0.000045175 0.000058902 49 6 -0.000027676 -0.000046138 -0.000137170 50 6 0.000027968 0.000087563 -0.000135073 51 1 0.000010192 -0.000007805 0.000002318 52 6 -0.000005916 -0.000008972 -0.000070573 53 6 0.000045311 -0.000073242 -0.000145151 54 1 0.000058238 -0.000041132 -0.000028644 55 6 0.000043040 -0.000162492 0.000069757 56 1 -0.000124072 0.000021797 0.000083196 57 6 0.000202896 -0.000072931 0.000050454 58 1 0.000174494 0.000078638 0.000047710 59 14 -0.000020264 0.000007227 -0.000056587 60 1 -0.000017747 0.000035858 -0.000036353 61 1 0.000103392 0.000038588 -0.000013331 62 1 0.000078664 0.000007548 -0.000054596 63 1 -0.000058951 -0.000046382 -0.000061132 64 1 0.000017673 -0.000004046 0.000097268 65 1 0.000066154 0.000046338 -0.000041146 66 1 -0.000037684 -0.000096534 -0.000008071 67 1 0.000029396 -0.000013207 0.000096364 68 1 0.000043681 0.000015282 0.000014785 69 1 -0.000092409 -0.000080094 0.000058565 70 1 0.000021022 0.000045952 0.000023381 71 1 0.000124600 -0.000010822 -0.000085961 72 1 -0.000008134 0.000049033 -0.000090748 73 1 -0.000037869 0.000005471 0.000006846 74 1 -0.000041513 0.000009671 -0.000017702 75 1 0.000095198 -0.000104135 -0.000041040 76 1 0.000014360 0.000069012 0.000072533 77 1 0.000021673 -0.000057918 -0.000011748 78 1 0.000041835 -0.000087091 0.000047983 79 1 -0.000025940 -0.000035852 -0.000087632 80 1 -0.000077364 0.000041280 0.000048458 81 1 0.000057812 -0.000030091 0.000066730 82 1 -0.000017320 -0.000032613 -0.000088003 83 1 -0.000067443 0.000062951 0.000026298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362350 RMS 0.000085303 Leave Link 716 at Mon Jul 4 14:31:15 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003524822 RMS 0.000232061 Search for a local minimum. Step number 26 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23206D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 DE= -2.49D-05 DEPred=-1.94D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 3.4878D-01 1.4657D-01 Trust test= 1.28D+00 RLast= 4.89D-02 DXMaxT set to 2.07D-01 ITU= 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00186 0.00458 0.00465 0.00473 Eigenvalues --- 0.00479 0.00491 0.00493 0.00502 0.00505 Eigenvalues --- 0.00513 0.00549 0.00934 0.01053 0.01194 Eigenvalues --- 0.01257 0.01275 0.01285 0.01306 0.01331 Eigenvalues --- 0.01356 0.01368 0.01388 0.01406 0.01425 Eigenvalues --- 0.01428 0.01468 0.01502 0.01520 0.01578 Eigenvalues --- 0.01700 0.01766 0.01791 0.01865 0.01922 Eigenvalues --- 0.01947 0.01954 0.01974 0.02037 0.02039 Eigenvalues --- 0.02048 0.02049 0.02050 0.02051 0.02058 Eigenvalues --- 0.02059 0.02074 0.02084 0.02106 0.02188 Eigenvalues --- 0.02698 0.03337 0.03504 0.05196 0.06323 Eigenvalues --- 0.06964 0.07005 0.07010 0.07017 0.07036 Eigenvalues --- 0.07042 0.07046 0.07059 0.07062 0.07079 Eigenvalues --- 0.07082 0.07086 0.07098 0.07103 0.07106 Eigenvalues --- 0.07115 0.07120 0.07122 0.07125 0.07146 Eigenvalues --- 0.07158 0.07171 0.07287 0.07740 0.14443 Eigenvalues --- 0.15611 0.15685 0.15930 0.15968 0.15981 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16012 Eigenvalues --- 0.16017 0.16024 0.16028 0.16051 0.16070 Eigenvalues --- 0.16081 0.16198 0.16908 0.17583 0.19457 Eigenvalues --- 0.19760 0.20371 0.22363 0.22513 0.23432 Eigenvalues --- 0.23446 0.23458 0.23476 0.23483 0.23488 Eigenvalues --- 0.23493 0.23825 0.23868 0.23916 0.24054 Eigenvalues --- 0.24380 0.24621 0.24793 0.24945 0.24975 Eigenvalues --- 0.24988 0.24991 0.24993 0.24995 0.24996 Eigenvalues --- 0.24998 0.25001 0.25006 0.25163 0.25329 Eigenvalues --- 0.27015 0.28061 0.28733 0.29238 0.29685 Eigenvalues --- 0.29950 0.30060 0.30163 0.30288 0.30293 Eigenvalues --- 0.30352 0.30384 0.30405 0.30654 0.30846 Eigenvalues --- 0.31260 0.31628 0.33210 0.33211 0.33232 Eigenvalues --- 0.33234 0.33303 0.33317 0.33350 0.33356 Eigenvalues --- 0.33368 0.33388 0.33412 0.33418 0.33420 Eigenvalues --- 0.33423 0.33428 0.33439 0.33455 0.33460 Eigenvalues --- 0.33464 0.33466 0.33476 0.33480 0.33498 Eigenvalues --- 0.33499 0.33523 0.33539 0.33586 0.33594 Eigenvalues --- 0.33608 0.33657 0.33794 0.33823 0.33897 Eigenvalues --- 0.34132 0.34448 0.34463 0.34520 0.34539 Eigenvalues --- 0.34542 0.34559 0.34728 0.34733 0.35728 Eigenvalues --- 0.37538 0.38834 0.39237 0.39872 0.40110 Eigenvalues --- 0.40473 0.41435 0.41898 0.42407 0.42769 Eigenvalues --- 0.43035 0.43238 0.43616 0.44186 0.44278 Eigenvalues --- 0.44454 0.44833 0.44846 0.45078 0.45169 Eigenvalues --- 0.45224 0.45279 0.45505 0.45590 0.52324 Eigenvalues --- 0.55905 0.67265 3.65305 Eigenvalue 1 is 7.91D-06 Eigenvector: D175 D174 D173 D89 D90 1 -0.25897 -0.25284 -0.24980 -0.24944 -0.24393 D91 D178 D177 D92 D176 1 -0.24047 -0.23934 -0.23321 -0.23059 -0.23017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.18948121D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.10D-05 SmlDif= 1.00D-05 RMS Error= 0.7040284422D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.51447 -0.35634 0.03505 -0.27778 0.08460 Iteration 1 RMS(Cart)= 0.02468266 RMS(Int)= 0.00020156 Iteration 2 RMS(Cart)= 0.00030477 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000452 ITry= 1 IFail=0 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46416 -0.00012 0.00057 -0.00021 0.00036 3.46452 R2 3.46247 -0.00001 0.00063 0.00052 0.00115 3.46362 R3 4.16832 0.00067 -0.00048 0.00147 0.00099 4.16931 R4 3.46423 -0.00005 0.00056 -0.00020 0.00036 3.46459 R5 3.46262 -0.00010 0.00056 0.00041 0.00097 3.46359 R6 4.16928 0.00065 -0.00060 0.00125 0.00065 4.16993 R7 2.68422 0.00005 -0.00006 0.00019 0.00013 2.68434 R8 2.68755 -0.00019 0.00012 0.00023 0.00036 2.68791 R9 2.64590 0.00017 0.00015 0.00064 0.00079 2.64668 R10 2.85892 0.00004 0.00008 0.00012 0.00020 2.85912 R11 2.06077 0.00007 0.00007 0.00030 0.00037 2.06114 R12 2.64099 0.00018 0.00010 0.00050 0.00060 2.64159 R13 2.64003 0.00021 0.00014 0.00066 0.00080 2.64083 R14 2.85605 -0.00002 0.00000 0.00036 0.00036 2.85641 R15 2.06075 0.00007 0.00007 0.00024 0.00030 2.06105 R16 2.64474 0.00012 0.00002 0.00059 0.00062 2.64536 R17 2.86159 0.00002 0.00020 0.00021 0.00041 2.86201 R18 2.07409 0.00009 0.00002 0.00068 0.00070 2.07479 R19 2.07518 0.00011 0.00004 0.00062 0.00066 2.07584 R20 2.07334 0.00010 0.00003 0.00058 0.00061 2.07395 R21 2.07986 0.00010 0.00000 0.00056 0.00056 2.08042 R22 2.07467 0.00009 0.00001 0.00063 0.00064 2.07531 R23 2.07355 0.00010 0.00003 0.00053 0.00056 2.07411 R24 2.07553 0.00018 0.00006 0.00053 0.00059 2.07612 R25 2.07224 0.00010 0.00004 0.00060 0.00064 2.07288 R26 2.07657 0.00009 0.00003 0.00062 0.00064 2.07721 R27 2.68341 0.00017 0.00004 0.00030 0.00033 2.68375 R28 2.68151 -0.00022 -0.00027 -0.00041 -0.00067 2.68083 R29 2.64392 0.00002 0.00001 0.00049 0.00050 2.64442 R30 2.85808 -0.00002 -0.00005 0.00005 -0.00000 2.85807 R31 2.06157 0.00008 0.00006 0.00033 0.00038 2.06196 R32 2.64151 0.00012 0.00010 0.00081 0.00091 2.64243 R33 2.63714 0.00007 0.00013 0.00050 0.00063 2.63777 R34 2.85482 -0.00008 0.00000 0.00033 0.00033 2.85516 R35 2.05891 -0.00000 0.00005 0.00016 0.00022 2.05913 R36 2.64145 0.00007 0.00014 0.00046 0.00059 2.64205 R37 2.85450 -0.00019 0.00016 0.00025 0.00041 2.85492 R38 2.07454 0.00006 -0.00017 0.00041 0.00023 2.07477 R39 2.07268 0.00010 -0.00001 0.00063 0.00062 2.07330 R40 2.06880 -0.00003 0.00013 0.00037 0.00051 2.06931 R41 2.07677 0.00011 0.00004 0.00039 0.00043 2.07720 R42 2.07269 0.00005 -0.00003 0.00052 0.00049 2.07318 R43 2.07700 0.00013 0.00011 0.00069 0.00080 2.07780 R44 2.06946 -0.00011 -0.00025 -0.00004 -0.00029 2.06916 R45 2.07177 0.00004 -0.00002 0.00040 0.00039 2.07216 R46 2.07780 0.00013 0.00013 0.00072 0.00084 2.07865 R47 2.68229 0.00013 -0.00007 0.00013 0.00006 2.68234 R48 2.68942 -0.00012 0.00011 0.00044 0.00056 2.68997 R49 2.64776 0.00015 0.00012 0.00076 0.00088 2.64864 R50 2.85897 0.00001 0.00006 0.00008 0.00015 2.85912 R51 2.06063 0.00007 0.00007 0.00028 0.00035 2.06098 R52 2.63912 0.00017 0.00012 0.00034 0.00046 2.63958 R53 2.64196 0.00018 0.00013 0.00079 0.00092 2.64288 R54 2.85601 -0.00002 0.00000 0.00037 0.00037 2.85638 R55 2.06093 0.00006 0.00006 0.00026 0.00032 2.06125 R56 2.64295 0.00013 0.00005 0.00044 0.00049 2.64344 R57 2.86170 0.00001 0.00020 0.00022 0.00042 2.86212 R58 2.07402 0.00012 0.00005 0.00073 0.00077 2.07479 R59 2.07522 0.00010 0.00004 0.00061 0.00064 2.07586 R60 2.07338 0.00010 0.00002 0.00058 0.00061 2.07399 R61 2.07981 0.00010 0.00000 0.00056 0.00056 2.08037 R62 2.07353 0.00010 0.00003 0.00051 0.00054 2.07407 R63 2.07464 0.00009 0.00001 0.00065 0.00066 2.07529 R64 2.07552 0.00015 0.00007 0.00052 0.00059 2.07611 R65 2.07224 0.00010 0.00004 0.00059 0.00063 2.07287 R66 2.07658 0.00010 0.00001 0.00058 0.00059 2.07717 R67 2.68348 0.00006 -0.00010 -0.00015 -0.00025 2.68323 R68 2.68155 -0.00022 -0.00032 -0.00066 -0.00099 2.68056 R69 2.64390 0.00002 -0.00000 0.00051 0.00051 2.64442 R70 2.85807 0.00001 -0.00010 -0.00012 -0.00021 2.85786 R71 2.06158 0.00008 0.00006 0.00032 0.00038 2.06196 R72 2.64153 0.00013 0.00011 0.00081 0.00092 2.64245 R73 2.63711 0.00010 0.00014 0.00058 0.00073 2.63783 R74 2.85482 -0.00008 -0.00001 0.00030 0.00029 2.85512 R75 2.05892 -0.00001 0.00005 0.00014 0.00020 2.05912 R76 2.64147 0.00007 0.00015 0.00047 0.00062 2.64209 R77 2.85454 -0.00019 0.00011 -0.00002 0.00009 2.85463 R78 2.07451 0.00008 -0.00014 0.00049 0.00035 2.07485 R79 2.07268 0.00010 -0.00001 0.00064 0.00063 2.07331 R80 2.06875 0.00002 0.00017 0.00055 0.00072 2.06947 R81 2.07699 0.00013 0.00011 0.00069 0.00080 2.07779 R82 2.07269 0.00005 -0.00003 0.00052 0.00049 2.07318 R83 2.07679 0.00011 0.00003 0.00039 0.00042 2.07721 R84 2.06962 -0.00014 -0.00028 -0.00018 -0.00046 2.06916 R85 2.07179 0.00004 -0.00000 0.00044 0.00044 2.07223 R86 2.07776 0.00014 0.00009 0.00069 0.00078 2.07854 A1 1.89452 -0.00078 -0.00009 -0.00336 -0.00347 1.89105 A2 2.02963 -0.00027 -0.00091 0.00321 0.00227 2.03189 A3 2.24099 0.00113 -0.00046 -0.00393 -0.00440 2.23658 A4 1.89492 -0.00094 -0.00045 -0.00426 -0.00474 1.89018 A5 2.02807 -0.00009 -0.00076 0.00366 0.00286 2.03093 A6 2.24073 0.00107 -0.00043 -0.00394 -0.00439 2.23634 A7 2.16425 0.00034 0.00058 0.00081 0.00139 2.16564 A8 2.03799 -0.00055 -0.00053 -0.00145 -0.00198 2.03601 A9 2.08057 0.00020 -0.00003 0.00062 0.00060 2.08117 A10 2.07707 -0.00010 -0.00004 0.00002 -0.00002 2.07705 A11 2.15831 0.00001 0.00017 -0.00070 -0.00053 2.15779 A12 2.04750 0.00009 -0.00011 0.00065 0.00054 2.04804 A13 2.06792 0.00003 -0.00008 0.00032 0.00024 2.06816 A14 2.13795 -0.00007 0.00008 -0.00080 -0.00071 2.13724 A15 2.07719 0.00004 0.00000 0.00047 0.00047 2.07766 A16 2.05588 0.00007 -0.00005 0.00094 0.00089 2.05677 A17 2.11148 -0.00001 -0.00000 -0.00045 -0.00045 2.11103 A18 2.11570 -0.00006 0.00005 -0.00048 -0.00043 2.11527 A19 2.08169 0.00005 0.00009 0.00011 0.00020 2.08189 A20 2.13150 -0.00011 -0.00007 -0.00057 -0.00064 2.13087 A21 2.06998 0.00006 -0.00002 0.00045 0.00043 2.07041 A22 2.08333 0.00001 0.00011 -0.00023 -0.00012 2.08321 A23 2.13867 -0.00037 -0.00003 -0.00050 -0.00053 2.13814 A24 2.06113 0.00036 -0.00008 0.00072 0.00064 2.06178 A25 1.94744 0.00005 0.00017 -0.00052 -0.00035 1.94709 A26 1.94728 -0.00003 -0.00013 -0.00039 -0.00052 1.94677 A27 1.92439 0.00002 0.00006 0.00022 0.00028 1.92467 A28 1.85829 -0.00002 -0.00008 0.00045 0.00038 1.85866 A29 1.89997 -0.00002 -0.00006 0.00001 -0.00004 1.89993 A30 1.88395 -0.00001 0.00003 0.00025 0.00028 1.88423 A31 1.93434 0.00000 -0.00004 -0.00009 -0.00013 1.93420 A32 1.93992 0.00001 -0.00007 -0.00001 -0.00008 1.93985 A33 1.94104 0.00000 -0.00007 -0.00005 -0.00013 1.94091 A34 1.87311 -0.00001 0.00008 -0.00008 0.00000 1.87311 A35 1.87777 -0.00001 0.00005 0.00029 0.00034 1.87811 A36 1.89510 -0.00000 0.00007 -0.00006 0.00001 1.89511 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-0.00004 0.00176 -0.00619 D87 0.00084 0.00007 0.00123 0.00234 0.00357 0.00441 D88 -3.13737 0.00007 0.00277 0.00077 0.00354 -3.13382 D89 0.94579 -0.00002 0.00144 -0.03019 -0.02876 0.91703 D90 3.05170 -0.00000 0.00159 -0.02933 -0.02774 3.02396 D91 -1.13520 -0.00004 0.00141 -0.03048 -0.02907 -1.16428 D92 -2.20832 -0.00001 0.00044 -0.03101 -0.03056 -2.23889 D93 -0.10241 0.00001 0.00060 -0.03015 -0.02955 -0.13195 D94 1.99387 -0.00003 0.00041 -0.03130 -0.03088 1.96299 D95 0.01384 0.00003 -0.00179 0.00123 -0.00056 0.01328 D96 -3.10717 0.00012 -0.00176 0.00367 0.00191 -3.10526 D97 -3.12439 0.00002 -0.00026 -0.00032 -0.00059 -3.12498 D98 0.03779 0.00011 -0.00023 0.00212 0.00189 0.03968 D99 0.99659 -0.00001 -0.00764 -0.01481 -0.02245 0.97413 D100 3.09830 -0.00000 -0.00807 -0.01507 -0.02314 3.07516 D101 -1.07589 0.00007 -0.00812 -0.01464 -0.02276 -1.09865 D102 -2.16621 -0.00009 -0.00767 -0.01730 -0.02497 -2.19118 D103 -0.06449 -0.00009 -0.00810 -0.01756 -0.02566 -0.09015 D104 2.04451 -0.00001 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0.00000 0.00074 -0.00360 -0.00286 0.29719 D123 0.00238 0.00001 -0.00014 0.00088 0.00075 0.00312 D124 -3.12248 0.00000 0.00006 0.00007 0.00013 -3.12234 D125 -3.12189 0.00002 -0.00036 0.00133 0.00097 -3.12092 D126 0.03644 0.00001 -0.00016 0.00052 0.00036 0.03680 D127 3.13595 -0.00002 0.00030 -0.00090 -0.00059 3.13536 D128 -0.01158 -0.00002 0.00028 -0.00106 -0.00078 -0.01236 D129 -0.02235 -0.00001 0.00010 -0.00008 0.00002 -0.02233 D130 3.11330 -0.00001 0.00008 -0.00025 -0.00016 3.11314 D131 1.68021 -0.00001 -0.00121 0.01191 0.01069 1.69090 D132 -0.40742 -0.00000 -0.00118 0.01142 0.01024 -0.39718 D133 -2.52083 -0.00001 -0.00120 0.01160 0.01040 -2.51043 D134 -1.44411 -0.00002 -0.00101 0.01105 0.01005 -1.43406 D135 2.75146 -0.00001 -0.00097 0.01057 0.00959 2.76105 D136 0.63805 -0.00002 -0.00100 0.01075 0.00975 0.64780 D137 0.01195 -0.00001 -0.00009 -0.00021 -0.00029 0.01166 D138 -3.14109 -0.00003 0.00023 -0.00072 -0.00049 -3.14158 D139 -3.13554 -0.00000 -0.00011 -0.00037 -0.00048 -3.13602 D140 -0.00540 -0.00003 0.00021 -0.00089 -0.00068 -0.00608 D141 1.19892 -0.00005 -0.00045 -0.00772 -0.00816 1.19076 D142 -2.97912 -0.00003 -0.00063 -0.00758 -0.00822 -2.98733 D143 -0.87314 -0.00002 -0.00061 -0.00802 -0.00863 -0.88177 D144 -1.93085 -0.00003 -0.00077 -0.00718 -0.00796 -1.93880 D145 0.17430 -0.00001 -0.00096 -0.00705 -0.00801 0.16629 D146 2.28028 -0.00000 -0.00094 -0.00749 -0.00843 2.27185 D147 3.09893 -0.00001 0.00055 -0.00603 -0.00547 3.09345 D148 -0.03958 0.00003 -0.00022 -0.00450 -0.00472 -0.04430 D149 -0.00188 0.00020 0.00079 -0.00175 -0.00096 -0.00284 D150 -3.14039 0.00024 0.00001 -0.00022 -0.00021 -3.14060 D151 -3.11135 0.00003 0.00092 0.00494 0.00586 -3.10549 D152 0.00970 -0.00005 0.00156 0.00405 0.00561 0.01531 D153 -0.00846 -0.00017 0.00070 0.00081 0.00151 -0.00695 D154 3.11259 -0.00026 0.00134 -0.00008 0.00127 3.11386 D155 3.13623 -0.00006 -0.00101 0.00063 -0.00038 3.13585 D156 0.00753 -0.00009 -0.00118 0.00140 0.00021 0.00774 D157 -0.00827 -0.00010 -0.00028 -0.00082 -0.00110 -0.00938 D158 -3.13698 -0.00013 -0.00045 -0.00006 -0.00051 -3.13748 D159 1.37484 -0.00002 -0.00445 -0.00251 -0.00696 1.36788 D160 -2.81061 -0.00001 -0.00383 -0.00173 -0.00556 -2.81616 D161 -0.70428 0.00002 -0.00404 -0.00151 -0.00555 -0.70983 D162 -1.76370 0.00002 -0.00522 -0.00100 -0.00621 -1.76991 D163 0.33404 0.00003 -0.00460 -0.00021 -0.00481 0.32923 D164 2.44037 0.00006 -0.00480 0.00001 -0.00480 2.43557 D165 -0.00254 -0.00005 0.00005 -0.00007 -0.00001 -0.00255 D166 3.12675 -0.00004 -0.00149 -0.00258 -0.00407 3.12267 D167 -3.13113 -0.00008 -0.00012 0.00070 0.00058 -3.13055 D168 -0.00185 -0.00006 -0.00166 -0.00181 -0.00347 -0.00532 D169 3.12986 0.00009 -0.00029 -0.00032 -0.00060 3.12926 D170 -0.00838 0.00008 0.00152 -0.00092 0.00060 -0.00778 D171 0.00067 0.00007 0.00127 0.00222 0.00349 0.00416 D172 -3.13758 0.00007 0.00308 0.00162 0.00469 -3.13288 D173 -1.13282 -0.00005 0.00178 -0.03060 -0.02882 -1.16164 D174 3.05398 -0.00000 0.00196 -0.02935 -0.02739 3.02659 D175 0.94816 -0.00002 0.00182 -0.03031 -0.02850 0.91966 D176 1.99603 -0.00003 0.00018 -0.03319 -0.03301 1.96302 D177 -0.10036 0.00001 0.00036 -0.03194 -0.03157 -0.13193 D178 -2.20617 -0.00001 0.00021 -0.03290 -0.03268 -2.23886 D179 0.01387 0.00003 -0.00190 0.00054 -0.00136 0.01251 D180 -3.10791 0.00013 -0.00251 0.00143 -0.00108 -3.10898 D181 -3.12440 0.00003 -0.00010 -0.00006 -0.00016 -3.12456 D182 0.03701 0.00012 -0.00072 0.00084 0.00012 0.03713 D183 0.99758 -0.00000 -0.00892 -0.01713 -0.02605 0.97153 D184 3.09918 0.00000 -0.00927 -0.01714 -0.02640 3.07278 D185 -1.07489 0.00007 -0.00932 -0.01658 -0.02590 -1.10079 D186 -2.16442 -0.00009 -0.00828 -0.01803 -0.02631 -2.19073 D187 -0.06282 -0.00009 -0.00863 -0.01803 -0.02666 -0.08948 D188 2.04629 -0.00002 -0.00868 -0.01748 -0.02616 2.02013 Item Value Threshold Converged? Maximum Force 0.003525 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.150317 0.001800 NO RMS Displacement 0.024761 0.001200 NO Predicted change in Energy=-3.001034D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 14:31:17 2016, MaxMem= 2147483648 cpu: 16.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.19D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.656596 -0.903058 -0.516250 2 15 0 -1.656262 -0.903883 0.522885 3 6 0 3.352825 -1.522819 -0.200261 4 6 0 3.713392 -2.320225 0.918640 5 6 0 5.049524 -2.711313 1.071555 6 1 0 5.319295 -3.313783 1.939831 7 6 0 6.047839 -2.341173 0.165794 8 6 0 5.678951 -1.547879 -0.923943 9 1 0 6.440152 -1.240624 -1.642072 10 6 0 4.356878 -1.136899 -1.130909 11 6 0 2.735911 -2.752147 1.989664 12 1 0 2.043513 -1.942213 2.254315 13 6 0 7.475103 -2.803451 0.350156 14 1 0 7.614502 -3.815882 -0.059180 15 6 0 4.057356 -0.277970 -2.341801 16 1 0 3.790080 0.747459 -2.051874 17 6 0 1.685869 0.927574 -0.430593 18 6 0 2.445262 1.638916 0.535959 19 6 0 2.451693 3.037576 0.491875 20 1 0 3.033209 3.577678 1.240688 21 6 0 1.731581 3.759631 -0.464865 22 6 0 0.988913 3.042710 -1.404474 23 1 0 0.412449 3.583778 -2.154312 24 6 0 0.956548 1.645002 -1.413403 25 6 0 3.261907 0.961108 1.613505 26 1 0 4.214165 0.584660 1.217372 27 6 0 1.748292 5.270421 -0.462401 28 1 0 2.777960 5.655158 -0.457795 29 6 0 0.165870 0.944952 -2.493747 30 1 0 -0.561112 0.248186 -2.063701 31 6 0 -3.351096 -1.524814 0.201537 32 6 0 -3.707233 -2.322547 -0.917206 33 6 0 -5.043248 -2.716625 -1.072948 34 1 0 -5.310184 -3.320723 -1.940857 35 6 0 -6.043961 -2.347580 -0.171033 36 6 0 -5.679188 -1.551781 0.919652 37 1 0 -6.442402 -1.244566 1.635817 38 6 0 -4.359189 -1.139082 1.129564 39 6 0 -2.727607 -2.752757 -1.986952 40 1 0 -2.033258 -1.943100 -2.247304 41 6 0 -7.471491 -2.809591 -0.353889 42 1 0 -7.676169 -3.699973 0.260338 43 6 0 -4.063408 -0.278421 2.340222 44 1 0 -3.792501 0.745824 2.049510 45 6 0 -1.687409 0.926530 0.433603 46 6 0 -2.446358 1.634425 -0.535422 47 6 0 -2.457331 3.033105 -0.493076 48 1 0 -3.038335 3.570551 -1.244196 49 6 0 -1.740489 3.758432 0.463659 50 6 0 -0.995394 3.044838 1.403927 51 1 0 -0.419313 3.588538 2.152145 52 6 0 -0.959082 1.647219 1.414556 53 6 0 -3.253928 0.952078 -1.616778 54 1 0 -4.203865 0.566333 -1.223907 55 6 0 -1.760545 5.269154 0.458554 56 1 0 -1.261233 5.665128 -0.437458 57 6 0 -0.162198 0.950541 2.492303 58 1 0 0.565002 0.255691 2.059537 59 14 0 0.000924 -2.265378 0.003959 60 1 0 -1.245929 5.675306 1.338208 61 1 0 -2.791067 5.651610 0.454194 62 1 0 -4.938909 -0.232002 2.999438 63 1 0 -3.213192 -0.680317 2.909286 64 1 0 -7.671527 -3.074516 -1.400032 65 1 0 -8.182937 -2.030796 -0.048336 66 1 0 -2.110345 -3.597679 -1.652595 67 1 0 -3.265121 -3.063764 -2.891871 68 1 0 -0.376362 1.674077 -3.107551 69 1 0 0.830685 0.355524 -3.142235 70 1 0 1.233564 5.673912 -1.343214 71 1 0 1.247305 5.666884 0.432465 72 1 0 3.479654 1.668951 2.422991 73 1 0 2.735698 0.098549 2.035633 74 1 0 0.380183 1.681688 3.103631 75 1 0 -0.822692 0.359392 3.143539 76 1 0 -3.475668 1.659892 -2.425213 77 1 0 -2.718760 0.095268 -2.039567 78 1 0 2.116362 -3.594911 1.654131 79 1 0 3.275221 -3.066877 2.892199 80 1 0 4.929848 -0.234725 -3.005216 81 1 0 3.203533 -0.679164 -2.905982 82 1 0 7.745124 -2.840848 1.413995 83 1 0 8.178083 -2.136990 -0.165894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248808 0.0644723 0.0497381 Leave Link 202 at Mon Jul 4 14:31:17 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5244.8141992955 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1986990114 Hartrees. Nuclear repulsion after empirical dispersion term = 5244.6155002840 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 14:31:17 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.21D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.33D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0787441435 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 14:34:53 2016, MaxMem= 2147483648 cpu: 1663.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:34:54 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 0.000460 -0.000376 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58207018298 Leave Link 401 at Mon Jul 4 14:35:14 2016, MaxMem= 2147483648 cpu: 152.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93013854150 DIIS: error= 7.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93013854150 IErMin= 1 ErrMin= 7.81D-04 ErrMax= 7.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=5.99D-05 MaxDP=4.50D-03 OVMax= 6.80D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.99D-05 CP: 1.00D+00 E= -2369.93201241089 Delta-E= -0.001873869385 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93201241089 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.111D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.111D-01 0.989D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.41D-03 DE=-1.87D-03 OVMax= 3.08D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.00D+00 E= -2369.93195098275 Delta-E= 0.000061428139 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93201241089 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-05 BMatP= 1.51D-05 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01 Coeff-Com: -0.238D-02 0.688D+00 0.315D+00 Coeff-En: 0.000D+00 0.768D+00 0.232D+00 Coeff: -0.930D-03 0.737D+00 0.264D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=5.88D-04 DE= 6.14D-05 OVMax= 2.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.93220730167 Delta-E= -0.000256318918 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93220730167 IErMin= 1 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=5.88D-04 DE=-2.56D-04 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-05 CP: 1.00D+00 E= -2369.93221138264 Delta-E= -0.000004080971 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93221138264 IErMin= 1 ErrMin= 6.96D-05 ErrMax= 9.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D+00 0.548D+00 Coeff: 0.452D+00 0.548D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=5.47D-04 DE=-4.08D-06 OVMax= 1.71D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.88D-06 CP: 1.00D+00 9.94D-01 E= -2369.93221038553 Delta-E= 0.000000997105 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93221138264 IErMin= 1 ErrMin= 6.96D-05 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-06 BMatP= 8.03D-06 IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 Coeff-Com: 0.926D-01 0.487D+00 0.421D+00 Coeff-En: 0.000D+00 0.518D+00 0.482D+00 Coeff: 0.447D-01 0.503D+00 0.452D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=3.03D-04 DE= 9.97D-07 OVMax= 9.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 1.01D+00 6.06D-01 E= -2369.93221843807 Delta-E= -0.000008052539 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93221843807 IErMin= 4 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 8.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-02 0.313D+00 0.353D+00 0.341D+00 Coeff: -0.697D-02 0.313D+00 0.353D+00 0.341D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.36D-04 DE=-8.05D-06 OVMax= 3.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 1.02D+00 5.85D-01 3.98D-01 E= -2369.93222092517 Delta-E= -0.000002487101 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93222092517 IErMin= 5 ErrMin= 6.09D-06 ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-02 0.173D+00 0.202D+00 0.217D+00 0.417D+00 Coeff: -0.879D-02 0.173D+00 0.202D+00 0.217D+00 0.417D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.28D-05 DE=-2.49D-06 OVMax= 7.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.02D+00 5.75D-01 4.08D-01 8.24D-01 E= -2369.93222098228 Delta-E= -0.000000057110 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93222098228 IErMin= 6 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 5.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.755D-01 0.903D-01 0.101D+00 0.260D+00 0.477D+00 Coeff: -0.440D-02 0.755D-01 0.903D-01 0.101D+00 0.260D+00 0.477D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.07D-08 MaxDP=9.10D-06 DE=-5.71D-08 OVMax= 3.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.86D-08 CP: 1.00D+00 1.02D+00 5.77D-01 4.06D-01 8.23D-01 CP: 7.87D-01 E= -2369.93222098643 Delta-E= -0.000000004149 Rises=F Damp=F DIIS: error= 8.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93222098643 IErMin= 7 ErrMin= 8.36D-07 ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.267D-01 0.332D-01 0.382D-01 0.118D+00 0.346D+00 Coeff-Com: 0.440D+00 Coeff: -0.174D-02 0.267D-01 0.332D-01 0.382D-01 0.118D+00 0.346D+00 Coeff: 0.440D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=4.76D-06 DE=-4.15D-09 OVMax= 1.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.02D+00 5.78D-01 4.08D-01 8.22D-01 CP: 8.26D-01 5.89D-01 E= -2369.93222098766 Delta-E= -0.000000001230 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93222098766 IErMin= 8 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-03 0.934D-02 0.121D-01 0.143D-01 0.506D-01 0.186D+00 Coeff-Com: 0.321D+00 0.408D+00 Coeff: -0.687D-03 0.934D-02 0.121D-01 0.143D-01 0.506D-01 0.186D+00 Coeff: 0.321D+00 0.408D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=3.05D-06 DE=-1.23D-09 OVMax= 1.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.02D+00 5.78D-01 4.09D-01 8.23D-01 CP: 8.22D-01 6.68D-01 5.05D-01 E= -2369.93222098774 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93222098774 IErMin= 9 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.295D-02 0.407D-02 0.506D-02 0.210D-01 0.935D-01 Coeff-Com: 0.188D+00 0.342D+00 0.343D+00 Coeff: -0.263D-03 0.295D-02 0.407D-02 0.506D-02 0.210D-01 0.935D-01 Coeff: 0.188D+00 0.342D+00 0.343D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=1.30D-06 DE=-7.55D-11 OVMax= 4.35D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.66D-09 CP: 1.00D+00 1.02D+00 5.78D-01 4.09D-01 8.23D-01 CP: 8.24D-01 6.61D-01 6.34D-01 4.98D-01 E= -2369.93222098784 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93222098784 IErMin=10 ErrMin= 6.18D-08 ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 5.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-04 0.742D-03 0.110D-02 0.144D-02 0.720D-02 0.371D-01 Coeff-Com: 0.808D-01 0.173D+00 0.228D+00 0.470D+00 Coeff: -0.834D-04 0.742D-03 0.110D-02 0.144D-02 0.720D-02 0.371D-01 Coeff: 0.808D-01 0.173D+00 0.228D+00 0.470D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.11D-09 MaxDP=1.52D-07 DE=-1.02D-10 OVMax= 6.77D-07 SCF Done: E(RB97D) = -2369.93222099 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0032 KE= 2.362471860295D+03 PE=-1.604876493354D+04 EE= 6.071745351970D+03 Leave Link 502 at Mon Jul 4 14:39:42 2016, MaxMem= 2147483648 cpu: 2103.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 14:39:43 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 14:39:44 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 14:40:29 2016, MaxMem= 2147483648 cpu: 335.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 1.68297503D-03 8.64423471D-01 2.52764382D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000151128 -0.000015443 0.000059011 2 15 0.000147651 -0.000014140 -0.000159872 3 6 -0.000175524 -0.000040770 0.000116892 4 6 -0.000077174 -0.000093224 -0.000026349 5 6 0.000125298 0.000128175 0.000107806 6 1 0.000009366 0.000050903 0.000051972 7 6 -0.000062387 -0.000007838 0.000007518 8 6 0.000151748 -0.000107736 -0.000104692 9 1 0.000039105 -0.000024327 -0.000050029 10 6 -0.000017015 0.000002442 -0.000026689 11 6 -0.000044190 -0.000026494 0.000053997 12 1 -0.000002109 -0.000232827 0.000053851 13 6 0.000043618 0.000042204 -0.000009184 14 1 -0.000010558 0.000079051 -0.000052047 15 6 -0.000056159 -0.000049558 -0.000028277 16 1 -0.000017041 -0.000067915 0.000058321 17 6 -0.000149661 0.000117323 0.000047664 18 6 -0.000224667 0.000036364 0.000177009 19 6 0.000096471 -0.000093216 0.000162605 20 1 0.000052753 -0.000019773 0.000056825 21 6 -0.000085460 0.000040182 0.000003811 22 6 -0.000114642 -0.000189879 -0.000105635 23 1 -0.000051160 -0.000076505 -0.000049613 24 6 -0.000054726 0.000182155 0.000102265 25 6 0.000210691 0.000141608 -0.000122467 26 1 0.000067808 0.000090032 -0.000038091 27 6 -0.000081327 -0.000100793 -0.000089126 28 1 0.000096597 -0.000031866 -0.000012582 29 6 -0.000046883 0.000113183 -0.000118607 30 1 -0.000123078 0.000082050 0.000001583 31 6 0.000180846 -0.000116996 -0.000111101 32 6 0.000053589 -0.000112692 0.000041177 33 6 -0.000125782 0.000069982 -0.000143961 34 1 -0.000007817 0.000031388 -0.000063437 35 6 0.000078343 0.000003909 -0.000025050 36 6 -0.000158045 -0.000048173 0.000161572 37 1 -0.000042807 -0.000000766 0.000057285 38 6 -0.000016164 -0.000017945 0.000010433 39 6 0.000046510 -0.000069876 -0.000052250 40 1 -0.000008314 -0.000287393 0.000055180 41 6 -0.000045765 0.000038366 -0.000006576 42 1 0.000001790 0.000075237 0.000063750 43 6 0.000046245 -0.000030473 0.000048391 44 1 0.000029569 -0.000103065 -0.000038454 45 6 -0.000059632 0.000054996 -0.000008939 46 6 0.000151621 0.000026500 0.000055375 47 6 -0.000121118 -0.000139517 -0.000123314 48 1 -0.000042464 -0.000039692 -0.000058936 49 6 0.000020943 0.000026278 0.000026996 50 6 0.000127848 -0.000171813 0.000190954 51 1 0.000050305 -0.000064933 0.000056797 52 6 -0.000039435 0.000192216 -0.000182150 53 6 0.000124644 0.000275171 0.000024282 54 1 -0.000091793 0.000152818 0.000122790 55 6 0.000117935 -0.000066006 0.000090496 56 1 0.000052598 -0.000048934 -0.000072898 57 6 0.000168395 0.000103369 -0.000053556 58 1 0.000046212 0.000072149 -0.000055476 59 14 -0.000035662 -0.000120557 0.000047840 60 1 0.000053205 -0.000010056 0.000078839 61 1 -0.000096511 -0.000011079 0.000017286 62 1 -0.000094797 0.000022566 0.000054895 63 1 0.000077782 0.000059160 0.000035767 64 1 0.000008081 0.000000978 -0.000092125 65 1 -0.000052117 -0.000087858 0.000034816 66 1 0.000043636 0.000085155 0.000076863 67 1 -0.000053572 0.000017448 -0.000091039 68 1 -0.000082573 -0.000058533 -0.000015607 69 1 0.000123546 -0.000016669 -0.000129211 70 1 -0.000051194 -0.000036149 -0.000071085 71 1 -0.000052300 -0.000022814 0.000086719 72 1 0.000022957 -0.000045905 0.000071313 73 1 -0.000167571 0.000283672 -0.000063294 74 1 0.000086506 -0.000080812 0.000059793 75 1 -0.000095385 -0.000011398 0.000069851 76 1 -0.000039411 -0.000071016 -0.000049458 77 1 0.000299123 0.000323478 -0.000133621 78 1 -0.000032715 0.000064755 -0.000092838 79 1 0.000053638 0.000043188 0.000080931 80 1 0.000097840 -0.000002613 -0.000059922 81 1 -0.000096548 0.000047587 -0.000049552 82 1 0.000002683 -0.000007368 0.000097764 83 1 0.000046885 -0.000082637 -0.000042173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323478 RMS 0.000094501 Leave Link 716 at Mon Jul 4 14:40:29 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005139643 RMS 0.000348861 Search for a local minimum. Step number 27 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34886D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 DE= -5.67D-06 DEPred=-3.00D-05 R= 1.89D-01 Trust test= 1.89D-01 RLast= 1.54D-01 DXMaxT set to 2.07D-01 ITU= 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00042 0.00460 0.00472 0.00479 Eigenvalues --- 0.00487 0.00491 0.00494 0.00503 0.00505 Eigenvalues --- 0.00513 0.00544 0.00906 0.01056 0.01198 Eigenvalues --- 0.01251 0.01277 0.01302 0.01306 0.01334 Eigenvalues --- 0.01362 0.01373 0.01389 0.01420 0.01421 Eigenvalues --- 0.01439 0.01468 0.01501 0.01523 0.01582 Eigenvalues --- 0.01704 0.01779 0.01884 0.01924 0.01949 Eigenvalues --- 0.01962 0.01972 0.02033 0.02039 0.02042 Eigenvalues --- 0.02047 0.02049 0.02051 0.02054 0.02058 Eigenvalues --- 0.02059 0.02074 0.02084 0.02109 0.02188 Eigenvalues --- 0.02811 0.03257 0.03392 0.04968 0.06846 Eigenvalues --- 0.06970 0.07011 0.07012 0.07017 0.07032 Eigenvalues --- 0.07033 0.07046 0.07063 0.07067 0.07083 Eigenvalues --- 0.07088 0.07093 0.07096 0.07108 0.07112 Eigenvalues --- 0.07116 0.07121 0.07123 0.07128 0.07138 Eigenvalues --- 0.07156 0.07168 0.07262 0.10079 0.14933 Eigenvalues --- 0.15670 0.15756 0.15914 0.15977 0.15981 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16011 Eigenvalues --- 0.16016 0.16024 0.16027 0.16053 0.16074 Eigenvalues --- 0.16079 0.16186 0.17240 0.18538 0.19288 Eigenvalues --- 0.19535 0.20391 0.22192 0.22326 0.23422 Eigenvalues --- 0.23444 0.23458 0.23463 0.23481 0.23487 Eigenvalues --- 0.23493 0.23772 0.23867 0.23911 0.24041 Eigenvalues --- 0.24406 0.24516 0.24834 0.24930 0.24971 Eigenvalues --- 0.24987 0.24989 0.24992 0.24994 0.24995 Eigenvalues --- 0.24997 0.25001 0.25003 0.25088 0.25301 Eigenvalues --- 0.26863 0.27705 0.28812 0.29141 0.29698 Eigenvalues --- 0.29938 0.30060 0.30151 0.30194 0.30293 Eigenvalues --- 0.30328 0.30367 0.30394 0.30530 0.30789 Eigenvalues --- 0.31185 0.31410 0.33211 0.33217 0.33230 Eigenvalues --- 0.33245 0.33303 0.33316 0.33350 0.33353 Eigenvalues --- 0.33368 0.33410 0.33413 0.33419 0.33421 Eigenvalues --- 0.33427 0.33431 0.33444 0.33455 0.33461 Eigenvalues --- 0.33463 0.33464 0.33465 0.33476 0.33496 Eigenvalues --- 0.33499 0.33512 0.33524 0.33546 0.33593 Eigenvalues --- 0.33607 0.33623 0.33790 0.33825 0.33910 Eigenvalues --- 0.34158 0.34409 0.34463 0.34506 0.34533 Eigenvalues --- 0.34542 0.34554 0.34709 0.34732 0.35787 Eigenvalues --- 0.37189 0.38771 0.39219 0.39858 0.40112 Eigenvalues --- 0.40833 0.40955 0.42198 0.42274 0.42754 Eigenvalues --- 0.43022 0.43132 0.43677 0.44187 0.44273 Eigenvalues --- 0.44466 0.44833 0.44847 0.45096 0.45170 Eigenvalues --- 0.45222 0.45264 0.45505 0.45675 0.52859 Eigenvalues --- 0.56112 0.80704 3.14671 Eigenvalue 1 is 8.32D-06 Eigenvector: D185 D184 D183 D17 D7 1 -0.22414 -0.22410 -0.21175 -0.20457 -0.20451 D101 D100 D188 D187 D8 1 -0.19232 -0.19180 -0.18193 -0.18189 -0.18172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.39282121D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.47D-05 SmlDif= 1.00D-05 RMS Error= 0.7654023315D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.47734 0.72239 -0.11365 -0.11820 0.03212 Iteration 1 RMS(Cart)= 0.01004864 RMS(Int)= 0.00002277 Iteration 2 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 ITry= 1 IFail=0 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46452 0.00009 0.00002 0.00022 0.00024 3.46475 R2 3.46362 0.00040 -0.00046 0.00042 -0.00004 3.46358 R3 4.16931 0.00067 -0.00048 0.00141 0.00093 4.17024 R4 3.46459 0.00011 0.00001 0.00029 0.00030 3.46489 R5 3.46359 0.00053 -0.00037 0.00044 0.00007 3.46367 R6 4.16993 0.00070 -0.00035 0.00132 0.00097 4.17090 R7 2.68434 0.00004 -0.00018 -0.00002 -0.00020 2.68414 R8 2.68791 -0.00011 -0.00019 -0.00000 -0.00019 2.68772 R9 2.64668 -0.00019 -0.00041 0.00013 -0.00028 2.64640 R10 2.85912 -0.00002 -0.00020 -0.00021 -0.00041 2.85871 R11 2.06114 -0.00008 -0.00018 0.00007 -0.00011 2.06103 R12 2.64159 -0.00016 -0.00031 0.00007 -0.00024 2.64135 R13 2.64083 -0.00021 -0.00040 0.00013 -0.00027 2.64056 R14 2.85641 -0.00009 -0.00031 -0.00023 -0.00054 2.85587 R15 2.06105 -0.00006 -0.00015 0.00008 -0.00007 2.06098 R16 2.64536 -0.00016 -0.00036 0.00006 -0.00031 2.64505 R17 2.86201 -0.00011 -0.00023 -0.00015 -0.00039 2.86162 R18 2.07479 -0.00018 -0.00040 0.00013 -0.00027 2.07451 R19 2.07584 -0.00011 -0.00037 0.00011 -0.00026 2.07558 R20 2.07395 -0.00011 -0.00037 0.00007 -0.00030 2.07365 R21 2.08042 -0.00009 -0.00034 0.00009 -0.00024 2.08018 R22 2.07531 -0.00010 -0.00038 0.00007 -0.00031 2.07500 R23 2.07411 -0.00010 -0.00034 0.00007 -0.00026 2.07384 R24 2.07612 -0.00009 -0.00032 0.00012 -0.00020 2.07592 R25 2.07288 -0.00011 -0.00037 0.00006 -0.00031 2.07257 R26 2.07721 -0.00011 -0.00038 0.00007 -0.00031 2.07690 R27 2.68375 0.00024 -0.00028 0.00006 -0.00022 2.68353 R28 2.68083 -0.00008 0.00018 -0.00039 -0.00021 2.68063 R29 2.64442 -0.00031 -0.00033 -0.00009 -0.00043 2.64400 R30 2.85807 -0.00023 -0.00013 -0.00038 -0.00051 2.85756 R31 2.06196 -0.00008 -0.00020 0.00008 -0.00012 2.06184 R32 2.64243 -0.00048 -0.00049 0.00008 -0.00041 2.64202 R33 2.63777 -0.00023 -0.00032 0.00005 -0.00027 2.63750 R34 2.85516 -0.00018 -0.00031 -0.00036 -0.00067 2.85449 R35 2.05913 -0.00010 -0.00012 0.00001 -0.00011 2.05902 R36 2.64205 -0.00022 -0.00031 0.00003 -0.00028 2.64176 R37 2.85492 -0.00031 -0.00029 -0.00051 -0.00080 2.85412 R38 2.07477 -0.00010 -0.00023 0.00002 -0.00020 2.07457 R39 2.07330 -0.00009 -0.00040 0.00008 -0.00032 2.07298 R40 2.06931 -0.00031 -0.00024 -0.00002 -0.00026 2.06905 R41 2.07720 -0.00010 -0.00026 0.00008 -0.00018 2.07702 R42 2.07318 -0.00009 -0.00032 0.00003 -0.00030 2.07288 R43 2.07780 -0.00010 -0.00043 0.00010 -0.00033 2.07748 R44 2.06916 -0.00014 0.00000 -0.00017 -0.00017 2.06899 R45 2.07216 -0.00009 -0.00027 0.00003 -0.00024 2.07192 R46 2.07865 -0.00016 -0.00044 0.00006 -0.00038 2.07827 R47 2.68234 0.00011 -0.00015 0.00012 -0.00003 2.68232 R48 2.68997 -0.00014 -0.00030 0.00004 -0.00027 2.68971 R49 2.64864 -0.00019 -0.00047 0.00011 -0.00036 2.64829 R50 2.85912 0.00000 -0.00018 -0.00022 -0.00039 2.85872 R51 2.06098 -0.00007 -0.00017 0.00007 -0.00010 2.06088 R52 2.63958 -0.00017 -0.00024 0.00006 -0.00017 2.63941 R53 2.64288 -0.00024 -0.00047 0.00009 -0.00037 2.64251 R54 2.85638 -0.00009 -0.00032 -0.00023 -0.00054 2.85584 R55 2.06125 -0.00007 -0.00016 0.00007 -0.00009 2.06116 R56 2.64344 -0.00016 -0.00029 0.00006 -0.00023 2.64321 R57 2.86212 -0.00011 -0.00024 -0.00015 -0.00039 2.86173 R58 2.07479 -0.00022 -0.00043 0.00010 -0.00033 2.07445 R59 2.07586 -0.00011 -0.00036 0.00010 -0.00026 2.07560 R60 2.07399 -0.00011 -0.00037 0.00007 -0.00030 2.07369 R61 2.08037 -0.00009 -0.00034 0.00010 -0.00024 2.08013 R62 2.07407 -0.00010 -0.00033 0.00007 -0.00026 2.07381 R63 2.07529 -0.00010 -0.00039 0.00007 -0.00032 2.07497 R64 2.07611 -0.00011 -0.00031 0.00007 -0.00025 2.07586 R65 2.07287 -0.00011 -0.00037 0.00006 -0.00031 2.07256 R66 2.07717 -0.00010 -0.00036 0.00008 -0.00028 2.07689 R67 2.68323 0.00071 0.00000 0.00023 0.00024 2.68347 R68 2.68056 0.00008 0.00033 -0.00030 0.00004 2.68060 R69 2.64442 -0.00029 -0.00034 -0.00008 -0.00042 2.64400 R70 2.85786 -0.00012 -0.00004 -0.00028 -0.00032 2.85755 R71 2.06196 -0.00008 -0.00020 0.00007 -0.00012 2.06184 R72 2.64245 -0.00049 -0.00049 0.00006 -0.00043 2.64201 R73 2.63783 -0.00026 -0.00037 0.00005 -0.00032 2.63752 R74 2.85512 -0.00015 -0.00030 -0.00033 -0.00063 2.85449 R75 2.05912 -0.00009 -0.00010 0.00001 -0.00010 2.05902 R76 2.64209 -0.00026 -0.00032 0.00001 -0.00031 2.64177 R77 2.85463 -0.00016 -0.00013 -0.00039 -0.00051 2.85411 R78 2.07485 -0.00017 -0.00027 -0.00001 -0.00029 2.07457 R79 2.07331 -0.00009 -0.00040 0.00007 -0.00033 2.07298 R80 2.06947 -0.00045 -0.00035 -0.00007 -0.00042 2.06905 R81 2.07779 -0.00010 -0.00042 0.00010 -0.00033 2.07747 R82 2.07318 -0.00009 -0.00032 0.00003 -0.00029 2.07288 R83 2.07721 -0.00010 -0.00026 0.00008 -0.00017 2.07704 R84 2.06916 -0.00010 0.00008 -0.00019 -0.00011 2.06905 R85 2.07223 -0.00012 -0.00029 -0.00000 -0.00030 2.07193 R86 2.07854 -0.00008 -0.00042 0.00015 -0.00026 2.07828 A1 1.89105 -0.00045 0.00159 -0.00095 0.00064 1.89169 A2 2.03189 -0.00126 -0.00143 0.00107 -0.00036 2.03153 A3 2.23658 0.00187 0.00192 -0.00074 0.00117 2.23776 A4 1.89018 -0.00007 0.00225 -0.00065 0.00160 1.89178 A5 2.03093 -0.00137 -0.00166 0.00139 -0.00027 2.03066 A6 2.23634 0.00167 0.00193 -0.00078 0.00115 2.23749 A7 2.16564 0.00004 -0.00061 0.00041 -0.00020 2.16544 A8 2.03601 0.00003 0.00089 -0.00063 0.00026 2.03627 A9 2.08117 -0.00006 -0.00028 0.00019 -0.00009 2.08108 A10 2.07705 -0.00004 -0.00004 -0.00013 -0.00017 2.07688 A11 2.15779 0.00020 0.00030 0.00006 0.00035 2.15814 A12 2.04804 -0.00015 -0.00024 0.00006 -0.00018 2.04787 A13 2.06816 -0.00004 -0.00022 -0.00008 -0.00030 2.06786 A14 2.13724 0.00010 0.00050 0.00006 0.00056 2.13780 A15 2.07766 -0.00006 -0.00028 0.00002 -0.00026 2.07740 A16 2.05677 -0.00007 -0.00063 -0.00008 -0.00071 2.05606 A17 2.11103 0.00006 0.00031 0.00013 0.00044 2.11147 A18 2.11527 0.00002 0.00032 -0.00004 0.00027 2.11554 A19 2.08189 -0.00005 -0.00012 -0.00005 -0.00017 2.08172 A20 2.13087 0.00009 0.00044 0.00007 0.00051 2.13138 A21 2.07041 -0.00004 -0.00031 -0.00003 -0.00034 2.07007 A22 2.08321 -0.00000 0.00002 -0.00013 -0.00011 2.08310 A23 2.13814 0.00008 0.00037 -0.00002 0.00035 2.13849 A24 2.06178 -0.00008 -0.00039 0.00014 -0.00025 2.06153 A25 1.94709 0.00019 0.00030 0.00025 0.00055 1.94763 A26 1.94677 0.00002 0.00027 -0.00010 0.00017 1.94693 A27 1.92467 -0.00003 -0.00008 0.00016 0.00008 1.92475 A28 1.85866 -0.00012 -0.00033 -0.00015 -0.00048 1.85818 A29 1.89993 -0.00004 -0.00000 -0.00004 -0.00004 1.89989 A30 1.88423 -0.00003 -0.00018 -0.00014 -0.00032 1.88391 A31 1.93420 0.00002 0.00013 0.00012 0.00026 1.93446 A32 1.93985 0.00003 0.00005 0.00012 0.00017 1.94002 A33 1.94091 0.00002 0.00007 0.00008 0.00015 1.94106 A34 1.87311 -0.00003 -0.00005 -0.00017 -0.00023 1.87289 A35 1.87811 -0.00003 -0.00022 -0.00016 -0.00038 1.87773 A36 1.89511 -0.00002 0.00001 -0.00002 -0.00001 1.89510 A37 1.94600 0.00003 0.00030 0.00022 0.00052 1.94652 A38 1.92688 0.00001 0.00010 0.00005 0.00015 1.92703 A39 1.93584 0.00003 0.00016 0.00009 0.00025 1.93609 A40 1.89264 -0.00002 -0.00030 -0.00009 -0.00039 1.89225 A41 1.86204 -0.00003 -0.00031 -0.00011 -0.00042 1.86162 A42 1.89843 -0.00002 0.00003 -0.00018 -0.00015 1.89828 A43 2.14197 0.00050 0.00036 -0.00008 0.00028 2.14224 A44 2.05388 -0.00016 0.00014 -0.00017 -0.00003 2.05385 A45 2.08644 -0.00035 -0.00041 0.00022 -0.00019 2.08624 A46 2.07333 0.00005 0.00018 -0.00022 -0.00003 2.07330 A47 2.15213 0.00071 0.00068 -0.00002 0.00066 2.15279 A48 2.05770 -0.00076 -0.00086 0.00024 -0.00062 2.05708 A49 2.06641 -0.00008 -0.00033 -0.00002 -0.00035 2.06606 A50 2.13566 0.00020 0.00052 0.00005 0.00056 2.13622 A51 2.08106 -0.00011 -0.00019 -0.00003 -0.00021 2.08085 A52 2.05936 -0.00010 -0.00084 0.00008 -0.00076 2.05860 A53 2.10544 -0.00016 0.00050 -0.00031 0.00018 2.10562 A54 2.11830 0.00026 0.00035 0.00022 0.00057 2.11887 A55 2.08250 -0.00001 -0.00026 0.00012 -0.00014 2.08236 A56 2.12949 0.00007 0.00078 -0.00020 0.00058 2.13007 A57 2.07119 -0.00005 -0.00053 0.00008 -0.00044 2.07075 A58 2.08202 0.00015 -0.00022 0.00008 -0.00014 2.08188 A59 2.12956 -0.00010 0.00102 -0.00074 0.00027 2.12983 A60 2.07137 -0.00004 -0.00077 0.00068 -0.00008 2.07128 A61 1.94435 -0.00005 0.00031 -0.00031 -0.00000 1.94435 A62 1.92164 -0.00005 -0.00019 0.00017 -0.00002 1.92162 A63 1.94786 0.00016 0.00067 0.00009 0.00076 1.94862 A64 1.89155 -0.00000 -0.00038 0.00006 -0.00032 1.89123 A65 1.86063 0.00002 -0.00012 -0.00013 -0.00025 1.86039 A66 1.89563 -0.00008 -0.00033 0.00011 -0.00022 1.89541 A67 1.93945 0.00001 -0.00003 0.00026 0.00023 1.93968 A68 1.94042 0.00002 -0.00021 0.00017 -0.00004 1.94039 A69 1.93568 -0.00001 0.00046 -0.00027 0.00019 1.93587 A70 1.89034 -0.00001 -0.00023 -0.00001 -0.00024 1.89009 A71 1.87255 -0.00001 -0.00037 0.00006 -0.00032 1.87223 A72 1.88287 -0.00000 0.00038 -0.00022 0.00016 1.88303 A73 1.94066 -0.00007 0.00051 -0.00077 -0.00026 1.94040 A74 1.92941 0.00003 -0.00015 0.00038 0.00023 1.92964 A75 1.93218 0.00002 0.00031 0.00019 0.00050 1.93268 A76 1.89090 0.00004 -0.00004 0.00013 0.00009 1.89098 A77 1.86694 -0.00003 -0.00042 -0.00015 -0.00057 1.86638 A78 1.90199 0.00001 -0.00024 0.00022 -0.00002 1.90197 A79 2.16570 0.00016 -0.00052 0.00058 0.00006 2.16576 A80 2.03603 -0.00009 0.00078 -0.00070 0.00008 2.03611 A81 2.08110 -0.00007 -0.00025 0.00013 -0.00012 2.08098 A82 2.07688 -0.00007 -0.00005 -0.00014 -0.00020 2.07668 A83 2.15870 0.00033 0.00030 0.00030 0.00060 2.15930 A84 2.04729 -0.00026 -0.00022 -0.00016 -0.00038 2.04691 A85 2.06856 -0.00005 -0.00026 -0.00010 -0.00036 2.06821 A86 2.13752 0.00012 0.00050 0.00011 0.00060 2.13812 A87 2.07697 -0.00006 -0.00023 -0.00001 -0.00024 2.07673 A88 2.05673 -0.00008 -0.00063 -0.00009 -0.00072 2.05601 A89 2.11501 0.00004 0.00013 0.00007 0.00020 2.11520 A90 2.11133 0.00004 0.00049 0.00003 0.00052 2.11185 A91 2.08266 -0.00005 -0.00016 -0.00004 -0.00021 2.08245 A92 2.13060 0.00009 0.00042 0.00010 0.00052 2.13112 A93 2.06991 -0.00004 -0.00025 -0.00006 -0.00031 2.06960 A94 2.08345 0.00001 0.00003 -0.00010 -0.00008 2.08338 A95 2.13745 0.00006 0.00028 0.00009 0.00037 2.13782 A96 2.06222 -0.00007 -0.00030 0.00002 -0.00029 2.06193 A97 1.94706 0.00026 0.00041 0.00032 0.00073 1.94779 A98 1.94693 0.00001 0.00020 -0.00007 0.00014 1.94707 A99 1.92457 -0.00004 -0.00008 0.00009 0.00002 1.92459 A100 1.85878 -0.00014 -0.00036 -0.00011 -0.00047 1.85831 A101 1.89989 -0.00006 -0.00001 -0.00007 -0.00009 1.89980 A102 1.88410 -0.00004 -0.00018 -0.00019 -0.00038 1.88373 A103 1.93404 0.00002 0.00011 0.00012 0.00023 1.93426 A104 1.94037 0.00002 0.00002 0.00010 0.00012 1.94048 A105 1.94057 0.00003 0.00014 0.00009 0.00023 1.94081 A106 1.87832 -0.00003 -0.00026 -0.00014 -0.00040 1.87792 A107 1.87326 -0.00003 -0.00003 -0.00017 -0.00020 1.87306 A108 1.89474 -0.00002 0.00001 -0.00002 -0.00001 1.89473 A109 1.94595 0.00004 0.00032 0.00024 0.00056 1.94651 A110 1.92683 0.00001 0.00015 -0.00000 0.00014 1.92697 A111 1.93597 0.00002 0.00007 0.00015 0.00022 1.93619 A112 1.89271 -0.00003 -0.00029 -0.00013 -0.00043 1.89228 A113 1.86203 -0.00003 -0.00033 -0.00010 -0.00043 1.86160 A114 1.89832 -0.00002 0.00007 -0.00017 -0.00010 1.89823 A115 2.14149 0.00105 0.00087 0.00000 0.00088 2.14236 A116 2.05441 -0.00064 -0.00036 -0.00033 -0.00069 2.05372 A117 2.08644 -0.00042 -0.00044 0.00023 -0.00021 2.08623 A118 2.07356 -0.00008 0.00006 -0.00028 -0.00022 2.07334 A119 2.15132 0.00120 0.00116 0.00018 0.00134 2.15266 A120 2.05830 -0.00111 -0.00122 0.00009 -0.00113 2.05717 A121 2.06651 -0.00014 -0.00039 -0.00004 -0.00043 2.06607 A122 2.13547 0.00030 0.00063 0.00009 0.00072 2.13620 A123 2.08113 -0.00016 -0.00024 -0.00003 -0.00027 2.08086 A124 2.05935 -0.00008 -0.00084 0.00009 -0.00075 2.05860 A125 2.10545 -0.00018 0.00049 -0.00029 0.00019 2.10565 A126 2.11826 0.00025 0.00037 0.00021 0.00058 2.11885 A127 2.08250 -0.00002 -0.00026 0.00013 -0.00014 2.08236 A128 2.12941 0.00010 0.00081 -0.00016 0.00065 2.13006 A129 2.07127 -0.00008 -0.00054 0.00003 -0.00051 2.07075 A130 2.08207 0.00018 -0.00022 0.00004 -0.00018 2.08189 A131 2.12931 -0.00007 0.00113 -0.00065 0.00048 2.12979 A132 2.07162 -0.00011 -0.00091 0.00060 -0.00031 2.07131 A133 1.94407 0.00009 0.00042 -0.00003 0.00039 1.94446 A134 1.92167 -0.00008 -0.00027 0.00021 -0.00006 1.92161 A135 1.94777 0.00015 0.00084 -0.00010 0.00074 1.94851 A136 1.89173 -0.00006 -0.00049 -0.00000 -0.00049 1.89124 A137 1.86092 -0.00004 -0.00023 -0.00025 -0.00048 1.86044 A138 1.89552 -0.00006 -0.00031 0.00016 -0.00016 1.89536 A139 1.93566 -0.00001 0.00050 -0.00030 0.00020 1.93587 A140 1.94040 0.00002 -0.00020 0.00016 -0.00004 1.94036 A141 1.93945 0.00002 -0.00006 0.00033 0.00026 1.93972 A142 1.88290 -0.00000 0.00039 -0.00023 0.00017 1.88307 A143 1.87256 -0.00002 -0.00038 0.00004 -0.00034 1.87222 A144 1.89034 -0.00001 -0.00026 -0.00002 -0.00028 1.89006 A145 1.94018 -0.00001 0.00076 -0.00064 0.00013 1.94030 A146 1.92961 0.00001 -0.00026 0.00029 0.00002 1.92963 A147 1.93212 0.00006 0.00036 0.00028 0.00064 1.93276 A148 1.89122 -0.00001 -0.00022 0.00001 -0.00020 1.89101 A149 1.86686 -0.00004 -0.00039 -0.00009 -0.00048 1.86638 A150 1.90211 -0.00001 -0.00028 0.00014 -0.00014 1.90197 A151 1.81115 0.00514 -0.00047 0.00195 0.00148 1.81263 D1 2.02286 0.00074 0.00109 0.00198 0.00307 2.02592 D2 -1.08921 0.00070 0.00094 0.00294 0.00388 -1.08533 D3 -0.64844 -0.00015 -0.00317 0.00333 0.00015 -0.64828 D4 2.52268 -0.00019 -0.00331 0.00429 0.00097 2.52365 D5 -0.69577 0.00016 0.00295 -0.00298 -0.00003 -0.69579 D6 2.39995 -0.00007 0.00530 -0.00403 0.00127 2.40122 D7 1.90361 -0.00005 0.00668 -0.00391 0.00276 1.90637 D8 -1.28386 -0.00028 0.00902 -0.00496 0.00406 -1.27980 D9 2.62652 0.00037 0.00155 0.00227 0.00382 2.63034 D10 0.06361 0.00028 -0.00328 0.00383 0.00054 0.06415 D11 2.02167 0.00085 0.00257 0.00214 0.00472 2.02638 D12 -1.09089 0.00077 0.00198 0.00176 0.00374 -1.08715 D13 -0.64598 -0.00010 -0.00245 0.00250 0.00004 -0.64594 D14 2.52465 -0.00018 -0.00304 0.00211 -0.00093 2.52371 D15 -0.69334 0.00017 0.00188 -0.00261 -0.00072 -0.69406 D16 2.40375 -0.00011 0.00384 -0.00519 -0.00135 2.40239 D17 1.90154 0.00010 0.00644 -0.00224 0.00420 1.90574 D18 -1.28456 -0.00019 0.00839 -0.00482 0.00357 -1.28100 D19 2.62298 0.00064 0.00373 0.00317 0.00690 2.62988 D20 0.06482 0.00029 -0.00223 0.00337 0.00114 0.06595 D21 -3.11705 0.00003 0.00049 0.00055 0.00103 -3.11601 D22 -0.00266 0.00011 0.00115 -0.00010 0.00105 -0.00161 D23 -0.00569 0.00007 0.00065 -0.00045 0.00020 -0.00549 D24 3.10869 0.00015 0.00132 -0.00110 0.00022 3.10891 D25 3.11119 -0.00003 -0.00053 -0.00033 -0.00086 3.11033 D26 -0.01814 -0.00000 -0.00105 0.00000 -0.00105 -0.01918 D27 -0.00238 -0.00006 -0.00066 0.00058 -0.00008 -0.00246 D28 -3.13171 -0.00004 -0.00118 0.00091 -0.00027 -3.13198 D29 3.12940 0.00000 0.00007 -0.00024 -0.00018 3.12922 D30 0.00525 -0.00003 -0.00005 -0.00009 -0.00014 0.00511 D31 0.01331 -0.00008 -0.00056 0.00036 -0.00020 0.01311 D32 -3.11085 -0.00011 -0.00068 0.00052 -0.00016 -3.11101 D33 -0.70881 0.00001 0.00061 0.00329 0.00391 -0.70490 D34 1.36739 0.00000 0.00057 0.00321 0.00378 1.37117 D35 -2.82232 -0.00004 0.00047 0.00307 0.00354 -2.81878 D36 2.40600 0.00009 0.00127 0.00265 0.00393 2.40992 D37 -1.80099 0.00008 0.00123 0.00257 0.00379 -1.79720 D38 0.29249 0.00003 0.00113 0.00243 0.00355 0.29604 D39 0.00341 -0.00001 -0.00055 0.00049 -0.00005 0.00336 D40 -3.12195 0.00001 -0.00025 0.00001 -0.00024 -3.12219 D41 -3.12065 -0.00005 -0.00066 0.00065 -0.00001 -3.12066 D42 0.03718 -0.00003 -0.00037 0.00017 -0.00021 0.03697 D43 3.13547 0.00001 0.00049 -0.00048 0.00001 3.13548 D44 -0.01193 0.00002 0.00054 -0.00036 0.00018 -0.01175 D45 -0.02240 -0.00000 0.00019 0.00001 0.00020 -0.02220 D46 3.11339 0.00000 0.00025 0.00012 0.00037 3.11376 D47 1.45202 0.00000 0.00564 0.00079 0.00643 1.45845 D48 -0.62928 0.00001 0.00558 0.00084 0.00643 -0.62285 D49 -2.74289 -0.00001 0.00549 0.00073 0.00622 -2.73667 D50 -1.67279 0.00002 0.00595 0.00029 0.00624 -1.66656 D51 2.52909 0.00002 0.00589 0.00034 0.00624 2.53533 D52 0.41549 0.00001 0.00580 0.00023 0.00603 0.42152 D53 0.01149 0.00002 0.00006 -0.00017 -0.00011 0.01138 D54 3.14135 -0.00000 0.00056 -0.00049 0.00007 3.14143 D55 -3.13587 0.00002 0.00011 -0.00005 0.00006 -3.13581 D56 -0.00601 0.00000 0.00062 -0.00037 0.00025 -0.00576 D57 1.19485 -0.00002 0.00432 -0.00282 0.00150 1.19636 D58 -2.98327 -0.00002 0.00422 -0.00276 0.00146 -2.98181 D59 -0.87763 -0.00003 0.00442 -0.00289 0.00153 -0.87610 D60 -1.93462 0.00000 0.00381 -0.00249 0.00132 -1.93330 D61 0.17044 0.00000 0.00370 -0.00243 0.00127 0.17172 D62 2.27608 -0.00000 0.00391 -0.00256 0.00134 2.27743 D63 3.09586 -0.00022 0.00175 -0.00000 0.00174 3.09761 D64 -0.03803 -0.00023 -0.00025 -0.00036 -0.00061 -0.03863 D65 0.00097 0.00001 -0.00066 0.00108 0.00042 0.00139 D66 -3.13293 0.00000 -0.00265 0.00072 -0.00193 -3.13486 D67 -3.10767 0.00021 -0.00141 0.00076 -0.00065 -3.10832 D68 0.01006 0.00019 -0.00002 0.00160 0.00157 0.01163 D69 -0.01044 0.00001 0.00088 -0.00026 0.00062 -0.00982 D70 3.10729 -0.00001 0.00226 0.00058 0.00284 3.11013 D71 3.13622 -0.00001 -0.00026 -0.00102 -0.00129 3.13494 D72 0.00629 -0.00003 -0.00003 -0.00110 -0.00114 0.00515 D73 -0.01265 0.00000 0.00163 -0.00069 0.00094 -0.01171 D74 3.14060 -0.00002 0.00185 -0.00076 0.00109 -3.14149 D75 1.37167 0.00006 0.00063 0.00088 0.00151 1.37318 D76 -2.81244 -0.00002 0.00023 0.00087 0.00110 -2.81134 D77 -0.70591 -0.00005 0.00012 0.00119 0.00131 -0.70460 D78 -1.76228 0.00004 -0.00135 0.00052 -0.00082 -1.76311 D79 0.33679 -0.00003 -0.00175 0.00052 -0.00123 0.33556 D80 2.44331 -0.00006 -0.00186 0.00084 -0.00102 2.44230 D81 -0.00380 0.00003 0.00050 0.00027 0.00077 -0.00303 D82 3.12394 0.00002 0.00106 -0.00064 0.00042 3.12437 D83 -3.13364 0.00001 0.00073 0.00019 0.00092 -3.13271 D84 -0.00589 0.00000 0.00129 -0.00072 0.00057 -0.00532 D85 3.13204 -0.00001 -0.00084 0.00025 -0.00060 3.13144 D86 -0.00619 -0.00001 -0.00028 0.00060 0.00032 -0.00586 D87 0.00441 0.00001 -0.00141 0.00116 -0.00024 0.00416 D88 -3.13382 0.00000 -0.00084 0.00152 0.00068 -3.13314 D89 0.91703 -0.00001 0.01535 -0.00438 0.01097 0.92800 D90 3.02396 -0.00000 0.01489 -0.00410 0.01079 3.03476 D91 -1.16428 0.00000 0.01554 -0.00444 0.01109 -1.15318 D92 -2.23889 -0.00002 0.01592 -0.00532 0.01060 -2.22829 D93 -0.13195 -0.00001 0.01546 -0.00504 0.01042 -0.12153 D94 1.96299 -0.00001 0.01611 -0.00538 0.01072 1.97372 D95 0.01328 -0.00001 -0.00040 -0.00060 -0.00101 0.01227 D96 -3.10526 0.00001 -0.00177 -0.00139 -0.00316 -3.10841 D97 -3.12498 -0.00002 0.00016 -0.00025 -0.00009 -3.12507 D98 0.03968 0.00001 -0.00120 -0.00104 -0.00224 0.03744 D99 0.97413 0.00001 0.00940 -0.00110 0.00830 0.98243 D100 3.07516 0.00004 0.00958 -0.00119 0.00839 3.08356 D101 -1.09865 0.00008 0.00939 -0.00053 0.00885 -1.08979 D102 -2.19118 -0.00001 0.01078 -0.00028 0.01051 -2.18067 D103 -0.09015 0.00002 0.01097 -0.00037 0.01060 -0.07955 D104 2.01922 0.00006 0.01077 0.00029 0.01106 2.03028 D105 -3.11903 0.00002 0.00031 -0.00036 -0.00005 -3.11908 D106 -0.00512 0.00012 0.00121 -0.00050 0.00072 -0.00441 D107 -0.00717 0.00010 0.00093 0.00002 0.00095 -0.00622 D108 3.10673 0.00021 0.00183 -0.00011 0.00172 3.10845 D109 3.11245 -0.00001 -0.00030 0.00056 0.00026 3.11272 D110 -0.01697 0.00002 -0.00062 0.00025 -0.00037 -0.01733 D111 -0.00158 -0.00009 -0.00085 0.00019 -0.00066 -0.00225 D112 -3.13100 -0.00007 -0.00117 -0.00012 -0.00129 -3.13230 D113 3.13062 -0.00000 -0.00005 -0.00019 -0.00024 3.13038 D114 0.00649 -0.00005 -0.00029 -0.00027 -0.00056 0.00594 D115 0.01495 -0.00011 -0.00089 -0.00008 -0.00097 0.01398 D116 -3.10917 -0.00015 -0.00114 -0.00015 -0.00129 -3.11046 D117 -0.70378 0.00000 0.00137 0.00241 0.00378 -0.70000 D118 1.37267 0.00001 0.00132 0.00244 0.00376 1.37643 D119 -2.81715 -0.00006 0.00117 0.00222 0.00339 -2.81377 D120 2.41056 0.00010 0.00225 0.00228 0.00453 2.41509 D121 -1.79618 0.00011 0.00220 0.00231 0.00452 -1.79166 D122 0.29719 0.00004 0.00205 0.00209 0.00414 0.30133 D123 0.00312 -0.00002 -0.00044 0.00030 -0.00014 0.00298 D124 -3.12234 0.00001 -0.00005 0.00020 0.00015 -3.12219 D125 -3.12092 -0.00007 -0.00068 0.00022 -0.00046 -3.12138 D126 0.03680 -0.00004 -0.00029 0.00012 -0.00017 0.03663 D127 3.13536 0.00002 0.00046 -0.00010 0.00036 3.13572 D128 -0.01236 0.00003 0.00052 -0.00008 0.00044 -0.01192 D129 -0.02233 -0.00001 0.00007 0.00000 0.00007 -0.02226 D130 3.11314 0.00000 0.00013 0.00002 0.00015 3.11329 D131 1.69090 -0.00003 -0.00599 -0.00113 -0.00712 1.68378 D132 -0.39718 -0.00002 -0.00574 -0.00110 -0.00684 -0.40402 D133 -2.51043 -0.00003 -0.00586 -0.00121 -0.00707 -2.51750 D134 -1.43406 0.00000 -0.00558 -0.00124 -0.00681 -1.44087 D135 2.76105 0.00001 -0.00533 -0.00120 -0.00653 2.75452 D136 0.64780 0.00000 -0.00545 -0.00131 -0.00676 0.64103 D137 0.01166 0.00002 0.00012 -0.00016 -0.00004 0.01162 D138 -3.14158 0.00000 0.00043 0.00014 0.00057 -3.14101 D139 -3.13602 0.00003 0.00019 -0.00014 0.00004 -3.13598 D140 -0.00608 0.00001 0.00050 0.00015 0.00065 -0.00542 D141 1.19076 -0.00001 0.00412 -0.00105 0.00307 1.19383 D142 -2.98733 -0.00001 0.00406 -0.00107 0.00300 -2.98434 D143 -0.88177 -0.00001 0.00429 -0.00118 0.00311 -0.87866 D144 -1.93880 0.00002 0.00380 -0.00135 0.00245 -1.93636 D145 0.16629 0.00001 0.00374 -0.00137 0.00237 0.16866 D146 2.27185 0.00001 0.00397 -0.00148 0.00249 2.27434 D147 3.09345 -0.00018 0.00294 -0.00022 0.00272 3.09617 D148 -0.04430 -0.00011 0.00246 0.00121 0.00367 -0.04063 D149 -0.00284 0.00012 0.00095 0.00243 0.00337 0.00053 D150 -3.14060 0.00019 0.00048 0.00385 0.00433 -3.13627 D151 -3.10549 0.00017 -0.00252 0.00116 -0.00136 -3.10685 D152 0.01531 0.00009 -0.00220 0.00045 -0.00175 0.01356 D153 -0.00695 -0.00007 -0.00060 -0.00134 -0.00194 -0.00889 D154 3.11386 -0.00015 -0.00028 -0.00205 -0.00234 3.11152 D155 3.13585 -0.00000 -0.00020 -0.00067 -0.00087 3.13497 D156 0.00774 -0.00009 -0.00069 -0.00169 -0.00238 0.00536 D157 -0.00938 -0.00007 0.00025 -0.00202 -0.00177 -0.01115 D158 -3.13748 -0.00016 -0.00024 -0.00304 -0.00328 -3.14076 D159 1.36788 0.00006 0.00212 0.00176 0.00388 1.37176 D160 -2.81616 -0.00002 0.00160 0.00188 0.00347 -2.81269 D161 -0.70983 -0.00005 0.00157 0.00215 0.00373 -0.70610 D162 -1.76991 0.00013 0.00165 0.00317 0.00482 -1.76509 D163 0.32923 0.00006 0.00113 0.00329 0.00442 0.33365 D164 2.43557 0.00002 0.00110 0.00357 0.00467 2.44024 D165 -0.00255 0.00002 0.00008 -0.00018 -0.00010 -0.00265 D166 3.12267 0.00007 0.00167 0.00014 0.00181 3.12448 D167 -3.13055 -0.00006 -0.00042 -0.00120 -0.00162 -3.13217 D168 -0.00532 -0.00002 0.00117 -0.00088 0.00029 -0.00504 D169 3.12926 0.00005 0.00027 0.00131 0.00158 3.13084 D170 -0.00778 0.00002 0.00028 0.00133 0.00162 -0.00617 D171 0.00416 0.00001 -0.00133 0.00099 -0.00034 0.00382 D172 -3.13288 -0.00002 -0.00132 0.00102 -0.00030 -3.13318 D173 -1.16164 -0.00003 0.01551 -0.00505 0.01046 -1.15118 D174 3.02659 -0.00003 0.01481 -0.00467 0.01014 3.03673 D175 0.91966 -0.00004 0.01532 -0.00498 0.01034 0.93001 D176 1.96302 0.00002 0.01714 -0.00472 0.01242 1.97544 D177 -0.13193 0.00001 0.01644 -0.00434 0.01210 -0.11983 D178 -2.23886 0.00000 0.01695 -0.00465 0.01231 -2.22655 D179 0.01251 0.00001 -0.00002 -0.00057 -0.00059 0.01192 D180 -3.10898 0.00008 -0.00035 0.00013 -0.00022 -3.10920 D181 -3.12456 -0.00002 -0.00001 -0.00055 -0.00056 -3.12512 D182 0.03713 0.00005 -0.00034 0.00015 -0.00018 0.03695 D183 0.97153 0.00008 0.01090 -0.00010 0.01080 0.98234 D184 3.07278 0.00007 0.01095 -0.00031 0.01065 3.08342 D185 -1.10079 0.00010 0.01066 0.00025 0.01091 -1.08988 D186 -2.19073 0.00001 0.01122 -0.00081 0.01041 -2.18032 D187 -0.08948 0.00000 0.01127 -0.00102 0.01025 -0.07923 D188 2.02013 0.00003 0.01099 -0.00047 0.01052 2.03065 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.041478 0.001800 NO RMS Displacement 0.010048 0.001200 NO Predicted change in Energy=-2.753892D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 14:40:32 2016, MaxMem= 2147483648 cpu: 19.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 9.85D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.658969 -0.900256 -0.515198 2 15 0 -1.659454 -0.899247 0.515533 3 6 0 3.353390 -1.525966 -0.200511 4 6 0 3.710752 -2.328563 0.915569 5 6 0 5.045780 -2.722867 1.068505 6 1 0 5.312999 -3.329214 1.934793 7 6 0 6.046345 -2.351586 0.165894 8 6 0 5.680163 -1.553413 -0.921005 9 1 0 6.442817 -1.244880 -1.636984 10 6 0 4.359479 -1.138668 -1.128230 11 6 0 2.731444 -2.762993 1.983594 12 1 0 2.037560 -1.954566 2.248363 13 6 0 7.472210 -2.817169 0.350418 14 1 0 7.612121 -3.825569 -0.068238 15 6 0 4.064004 -0.274682 -2.336261 16 1 0 3.800022 0.750717 -2.043623 17 6 0 1.693168 0.930196 -0.427994 18 6 0 2.454626 1.638965 0.538656 19 6 0 2.462811 3.037456 0.496729 20 1 0 3.045040 3.575316 1.246510 21 6 0 1.743885 3.762446 -0.458366 22 6 0 0.999630 3.047763 -1.398213 23 1 0 0.423325 3.590639 -2.146780 24 6 0 0.964136 1.650292 -1.408907 25 6 0 3.269499 0.959465 1.616095 26 1 0 4.221364 0.581928 1.220350 27 6 0 1.763280 5.272843 -0.453465 28 1 0 2.793431 5.655982 -0.459802 29 6 0 0.168341 0.953763 -2.487179 30 1 0 -0.565853 0.266033 -2.055073 31 6 0 -3.353808 -1.524391 0.198945 32 6 0 -3.710173 -2.327194 -0.916074 33 6 0 -5.045618 -2.723981 -1.068070 34 1 0 -5.312623 -3.331779 -1.933306 35 6 0 -6.045869 -2.353886 -0.166212 36 6 0 -5.680378 -1.553916 0.920922 37 1 0 -6.442822 -1.245803 1.637449 38 6 0 -4.361040 -1.137766 1.127318 39 6 0 -2.731937 -2.761188 -1.985270 40 1 0 -2.035932 -1.953936 -2.247919 41 6 0 -7.472474 -2.819269 -0.345317 42 1 0 -7.672609 -3.712076 0.266653 43 6 0 -4.065447 -0.273332 2.335074 44 1 0 -3.799803 0.751473 2.041979 45 6 0 -1.692606 0.931235 0.427585 46 6 0 -2.454020 1.640187 -0.538915 47 6 0 -2.462685 3.038657 -0.496412 48 1 0 -3.044926 3.576647 -1.246090 49 6 0 -1.744045 3.763465 0.459033 50 6 0 -0.999234 3.048617 1.398326 51 1 0 -0.422683 3.591364 2.146799 52 6 0 -0.963216 1.651151 1.408344 53 6 0 -3.267792 0.960761 -1.617223 54 1 0 -4.218966 0.580923 -1.222023 55 6 0 -1.764028 5.273858 0.454909 56 1 0 -1.276050 5.670371 -0.446880 57 6 0 -0.166006 0.954383 2.485410 58 1 0 0.568189 0.267397 2.052052 59 14 0 -0.000655 -2.260682 -0.000568 60 1 0 -1.238757 5.679445 1.328309 61 1 0 -2.794305 5.656640 0.463508 62 1 0 -4.939003 -0.229126 2.996747 63 1 0 -3.211926 -0.670060 2.902533 64 1 0 -7.675585 -3.081701 -1.391352 65 1 0 -8.185081 -2.043724 -0.034856 66 1 0 -2.116119 -3.606525 -1.649751 67 1 0 -3.270334 -3.073214 -2.889121 68 1 0 -0.365863 1.685355 -3.104851 69 1 0 0.827616 0.354712 -3.132152 70 1 0 1.239586 5.678683 -1.327693 71 1 0 1.273341 5.668735 0.447538 72 1 0 3.488080 1.666531 2.425804 73 1 0 2.742423 0.097493 2.037981 74 1 0 0.368356 1.685894 3.103053 75 1 0 -0.824261 0.354467 3.130633 76 1 0 -3.487654 1.668568 -2.425938 77 1 0 -2.739099 0.100393 -2.040360 78 1 0 2.113292 -3.605586 1.645515 79 1 0 3.268905 -3.079003 2.886590 80 1 0 4.936998 -0.232088 -2.998786 81 1 0 3.209396 -0.670683 -2.902593 82 1 0 7.738775 -2.865353 1.414523 83 1 0 8.177654 -2.146766 -0.156790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246864 0.0644301 0.0496424 Leave Link 202 at Mon Jul 4 14:40:32 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5242.4904864214 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1981961915 Hartrees. Nuclear repulsion after empirical dispersion term = 5242.2922902299 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 14:40:32 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.21D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.33D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0824720339 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 14:47:19 2016, MaxMem= 2147483648 cpu: 3204.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:47:19 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000164 0.000082 0.000299 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58318687553 Leave Link 401 at Mon Jul 4 14:47:34 2016, MaxMem= 2147483648 cpu: 119.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93187814242 DIIS: error= 2.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93187814242 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=2.90D-03 OVMax= 2.34D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.31D-05 CP: 1.00D+00 E= -2369.93214294319 Delta-E= -0.000264800765 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93214294319 IErMin= 2 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01 0.977D+00 Coeff: 0.231D-01 0.977D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=6.91D-04 DE=-2.65D-04 OVMax= 2.95D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93220964716 Delta-E= -0.000066703969 Rises=F Damp=F DIIS: error= 9.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93220964716 IErMin= 1 ErrMin= 9.59D-05 ErrMax= 9.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=6.91D-04 DE=-6.67D-05 OVMax= 8.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 E= -2369.93200297768 Delta-E= 0.000206669481 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93220964716 IErMin= 1 ErrMin= 9.59D-05 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 2.99D-05 IDIUse=3 WtCom= 3.73D-01 WtEn= 6.27D-01 Coeff-Com: 0.733D+00 0.267D+00 Coeff-En: 0.817D+00 0.183D+00 Coeff: 0.785D+00 0.215D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.48D-03 DE= 2.07D-04 OVMax= 5.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 8.57D-01 E= -2369.93224296742 Delta-E= -0.000239989747 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93224296742 IErMin= 3 ErrMin= 3.95D-05 ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00 0.439D-02 0.745D+00 Coeff: 0.251D+00 0.439D-02 0.745D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=3.22D-04 DE=-2.40D-04 OVMax= 1.51D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 8.42D-01 1.21D+00 E= -2369.93224243430 Delta-E= 0.000000533126 Rises=F Damp=F DIIS: error= 9.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93224296742 IErMin= 3 ErrMin= 3.95D-05 ErrMax= 9.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-06 BMatP= 4.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-02-0.756D-01 0.673D+00 0.397D+00 Coeff: 0.621D-02-0.756D-01 0.673D+00 0.397D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.38D-04 DE= 5.33D-07 OVMax= 7.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.89D-07 CP: 1.00D+00 8.54D-01 1.20D+00 4.74D-01 E= -2369.93224830996 Delta-E= -0.000005875668 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93224830996 IErMin= 5 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 4.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-02-0.534D-01 0.433D+00 0.279D+00 0.351D+00 Coeff: -0.940D-02-0.534D-01 0.433D+00 0.279D+00 0.351D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=3.99D-05 DE=-5.88D-06 OVMax= 1.66D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 1.00D+00 8.55D-01 1.20D+00 4.81D-01 5.83D-01 E= -2369.93224861680 Delta-E= -0.000000306835 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93224861680 IErMin= 6 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02-0.299D-01 0.238D+00 0.156D+00 0.241D+00 0.401D+00 Coeff: -0.686D-02-0.299D-01 0.238D+00 0.156D+00 0.241D+00 0.401D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=8.98D-06 DE=-3.07D-07 OVMax= 4.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 8.55D-01 1.20D+00 4.77D-01 5.92D-01 CP: 8.07D-01 E= -2369.93224863666 Delta-E= -0.000000019855 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93224863666 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02-0.106D-01 0.838D-01 0.552D-01 0.990D-01 0.259D+00 Coeff-Com: 0.517D+00 Coeff: -0.277D-02-0.106D-01 0.838D-01 0.552D-01 0.990D-01 0.259D+00 Coeff: 0.517D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=4.70D-06 DE=-1.99D-08 OVMax= 1.49D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 8.55D-01 1.20D+00 4.78D-01 5.98D-01 CP: 8.23D-01 7.52D-01 E= -2369.93224863829 Delta-E= -0.000000001637 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93224863829 IErMin= 8 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-03-0.282D-02 0.221D-01 0.147D-01 0.320D-01 0.118D+00 Coeff-Com: 0.349D+00 0.468D+00 Coeff: -0.811D-03-0.282D-02 0.221D-01 0.147D-01 0.320D-01 0.118D+00 Coeff: 0.349D+00 0.468D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.84D-06 DE=-1.64D-09 OVMax= 6.76D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 8.55D-01 1.20D+00 4.78D-01 5.99D-01 CP: 8.24D-01 7.86D-01 6.35D-01 E= -2369.93224863858 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93224863858 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-03-0.892D-03 0.685D-02 0.463D-02 0.120D-01 0.549D-01 Coeff-Com: 0.186D+00 0.320D+00 0.416D+00 Coeff: -0.284D-03-0.892D-03 0.685D-02 0.463D-02 0.120D-01 0.549D-01 Coeff: 0.186D+00 0.320D+00 0.416D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.36D-06 DE=-2.86D-10 OVMax= 4.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 8.55D-01 1.20D+00 4.78D-01 5.99D-01 CP: 8.27D-01 7.82D-01 6.76D-01 5.38D-01 E= -2369.93224863865 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93224863865 IErMin=10 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03-0.343D-03 0.254D-02 0.175D-02 0.523D-02 0.276D-01 Coeff-Com: 0.100D+00 0.193D+00 0.345D+00 0.326D+00 Coeff: -0.124D-03-0.343D-03 0.254D-02 0.175D-02 0.523D-02 0.276D-01 Coeff: 0.100D+00 0.193D+00 0.345D+00 0.326D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=6.52D-07 DE=-6.91D-11 OVMax= 2.25D-06 SCF Done: E(RB97D) = -2369.93224864 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0032 KE= 2.362486381653D+03 PE=-1.604412908651D+04 EE= 6.069418165984D+03 Leave Link 502 at Mon Jul 4 14:52:32 2016, MaxMem= 2147483648 cpu: 2347.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 14:52:33 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 14:52:33 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 14:53:36 2016, MaxMem= 2147483648 cpu: 443.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-4.38246198D-04 8.62416113D-01 6.46128231D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000087620 -0.000049698 0.000153903 2 15 0.000073743 -0.000090569 -0.000085465 3 6 -0.000004704 0.000080999 0.000000623 4 6 -0.000052378 -0.000010542 -0.000009027 5 6 0.000002483 -0.000037347 -0.000020444 6 1 -0.000002390 0.000015145 0.000012302 7 6 0.000118732 0.000029156 -0.000016774 8 6 -0.000021409 -0.000020005 0.000021704 9 1 0.000008527 -0.000011066 -0.000025238 10 6 -0.000007783 0.000005791 -0.000008457 11 6 0.000021752 -0.000030394 0.000009646 12 1 -0.000007987 -0.000057321 0.000006572 13 6 -0.000011485 -0.000002685 -0.000005051 14 1 -0.000001425 0.000004653 0.000003906 15 6 -0.000009788 0.000022954 -0.000008103 16 1 -0.000002116 -0.000032147 -0.000009460 17 6 -0.000075243 -0.000022410 0.000072749 18 6 -0.000061139 0.000001994 0.000082128 19 6 -0.000039100 0.000035859 -0.000009301 20 1 0.000015418 0.000004705 0.000020580 21 6 -0.000029827 -0.000140360 0.000062480 22 6 0.000029979 0.000025488 0.000012010 23 1 -0.000019921 -0.000040490 -0.000022759 24 6 -0.000013198 0.000172850 0.000028442 25 6 0.000089187 0.000013619 -0.000078383 26 1 -0.000011855 0.000036067 0.000013360 27 6 -0.000046977 -0.000005616 -0.000029307 28 1 0.000011886 -0.000013674 -0.000020538 29 6 -0.000086337 0.000038183 0.000060335 30 1 0.000016902 -0.000003050 -0.000015457 31 6 0.000016247 0.000043296 -0.000053653 32 6 0.000057374 -0.000031568 0.000009161 33 6 -0.000020904 -0.000043976 0.000032059 34 1 0.000004358 0.000010061 -0.000018019 35 6 -0.000101644 0.000052453 -0.000033058 36 6 0.000037992 -0.000010590 0.000019758 37 1 -0.000009274 -0.000000382 0.000027366 38 6 -0.000025881 -0.000005490 0.000004725 39 6 -0.000038252 -0.000016285 -0.000008398 40 1 -0.000002021 -0.000041193 -0.000001120 41 6 0.000016188 0.000001842 -0.000005745 42 1 -0.000006441 -0.000007530 0.000018592 43 6 0.000012458 0.000033931 0.000002592 44 1 -0.000004093 -0.000021696 0.000020937 45 6 0.000051711 -0.000068758 -0.000061395 46 6 0.000055252 -0.000031419 -0.000038842 47 6 0.000036994 0.000035135 -0.000001308 48 1 -0.000014134 -0.000002042 -0.000020639 49 6 0.000009174 -0.000154018 -0.000018323 50 6 -0.000039892 0.000015916 -0.000001877 51 1 0.000018653 -0.000032416 0.000033310 52 6 0.000014391 0.000157788 -0.000099685 53 6 -0.000049264 0.000065402 0.000068185 54 1 0.000007826 0.000040603 -0.000008879 55 6 0.000050313 0.000003979 0.000028816 56 1 -0.000064811 0.000007119 -0.000000194 57 6 0.000115072 -0.000003601 -0.000090858 58 1 0.000001427 0.000009972 -0.000002943 59 14 0.000011768 -0.000030963 0.000008825 60 1 0.000011930 0.000013140 0.000003285 61 1 -0.000012651 -0.000007121 0.000023737 62 1 -0.000003041 -0.000008565 0.000013882 63 1 0.000016022 -0.000012683 -0.000000221 64 1 0.000006875 0.000005495 0.000005340 65 1 -0.000002411 -0.000009094 0.000004950 66 1 -0.000003497 -0.000000887 0.000008901 67 1 0.000003637 0.000001171 -0.000004024 68 1 -0.000018577 -0.000000050 0.000005997 69 1 0.000015230 -0.000026561 -0.000046321 70 1 -0.000010066 0.000011411 -0.000006952 71 1 0.000066936 -0.000001126 -0.000000255 72 1 0.000011508 0.000007931 -0.000010675 73 1 -0.000018809 0.000095123 -0.000013138 74 1 0.000015093 -0.000008944 -0.000001355 75 1 -0.000011110 -0.000008176 0.000048010 76 1 -0.000014505 0.000012824 0.000007571 77 1 0.000031140 0.000073655 -0.000024225 78 1 0.000004020 -0.000005793 -0.000010145 79 1 -0.000006744 0.000001300 0.000002339 80 1 0.000002808 -0.000012614 -0.000009668 81 1 -0.000016625 -0.000006030 0.000008154 82 1 -0.000001149 -0.000007256 0.000000712 83 1 -0.000002530 -0.000002809 -0.000012262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172850 RMS 0.000040325 Leave Link 716 at Mon Jul 4 14:53:36 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001543494 RMS 0.000117233 Search for a local minimum. Step number 28 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11723D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.77D-05 DEPred=-2.75D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 3.4878D-01 1.8872D-01 Trust test= 1.00D+00 RLast= 6.29D-02 DXMaxT set to 2.07D-01 ITU= 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00288 0.00428 0.00461 0.00473 Eigenvalues --- 0.00479 0.00490 0.00491 0.00504 0.00505 Eigenvalues --- 0.00514 0.00551 0.00871 0.01003 0.01066 Eigenvalues --- 0.01200 0.01253 0.01278 0.01309 0.01326 Eigenvalues --- 0.01340 0.01367 0.01388 0.01417 0.01431 Eigenvalues --- 0.01436 0.01442 0.01487 0.01506 0.01527 Eigenvalues --- 0.01626 0.01760 0.01778 0.01885 0.01936 Eigenvalues --- 0.01949 0.01973 0.01988 0.02036 0.02039 Eigenvalues --- 0.02046 0.02048 0.02049 0.02052 0.02058 Eigenvalues --- 0.02058 0.02077 0.02084 0.02108 0.02136 Eigenvalues --- 0.02469 0.02899 0.03370 0.05275 0.06211 Eigenvalues --- 0.06948 0.07006 0.07009 0.07013 0.07028 Eigenvalues --- 0.07032 0.07042 0.07052 0.07065 0.07071 Eigenvalues --- 0.07081 0.07088 0.07093 0.07106 0.07110 Eigenvalues --- 0.07114 0.07119 0.07120 0.07124 0.07139 Eigenvalues --- 0.07151 0.07155 0.07198 0.08173 0.15360 Eigenvalues --- 0.15664 0.15745 0.15929 0.15970 0.15986 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16014 Eigenvalues --- 0.16020 0.16027 0.16034 0.16057 0.16075 Eigenvalues --- 0.16087 0.16191 0.17508 0.19102 0.19493 Eigenvalues --- 0.20132 0.20638 0.21971 0.22406 0.23398 Eigenvalues --- 0.23443 0.23456 0.23459 0.23484 0.23492 Eigenvalues --- 0.23494 0.23777 0.23870 0.23918 0.24050 Eigenvalues --- 0.24483 0.24547 0.24794 0.24950 0.24976 Eigenvalues --- 0.24987 0.24988 0.24993 0.24995 0.24996 Eigenvalues --- 0.24997 0.25002 0.25046 0.25091 0.25311 Eigenvalues --- 0.27703 0.28287 0.29143 0.29576 0.29967 Eigenvalues --- 0.30060 0.30157 0.30261 0.30293 0.30327 Eigenvalues --- 0.30352 0.30391 0.30526 0.30612 0.30880 Eigenvalues --- 0.31365 0.33002 0.33211 0.33219 0.33231 Eigenvalues --- 0.33252 0.33303 0.33316 0.33350 0.33357 Eigenvalues --- 0.33368 0.33411 0.33416 0.33419 0.33421 Eigenvalues --- 0.33428 0.33435 0.33449 0.33459 0.33463 Eigenvalues --- 0.33464 0.33465 0.33469 0.33485 0.33499 Eigenvalues --- 0.33510 0.33523 0.33546 0.33587 0.33593 Eigenvalues --- 0.33608 0.33659 0.33825 0.33860 0.33971 Eigenvalues --- 0.34453 0.34463 0.34519 0.34538 0.34541 Eigenvalues --- 0.34557 0.34706 0.34732 0.35207 0.35907 Eigenvalues --- 0.37600 0.38802 0.39836 0.39947 0.40144 Eigenvalues --- 0.41039 0.41305 0.42220 0.42349 0.42765 Eigenvalues --- 0.43045 0.44109 0.44187 0.44393 0.44434 Eigenvalues --- 0.44816 0.44852 0.45059 0.45114 0.45169 Eigenvalues --- 0.45223 0.45478 0.45506 0.46347 0.53165 Eigenvalues --- 0.54189 0.64690 2.62110 Eigenvalue 1 is 1.58D-06 Eigenvector: D178 D175 D177 D176 D89 1 -0.23296 -0.22602 -0.22501 -0.22434 -0.22319 D92 D174 D173 D90 D91 1 -0.21931 -0.21807 -0.21740 -0.21575 -0.21466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.46566055D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.37D-05 SmlDif= 1.00D-05 RMS Error= 0.3368390767D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.24211 -0.08792 -0.19552 -0.13249 0.17382 Iteration 1 RMS(Cart)= 0.01105233 RMS(Int)= 0.00003369 Iteration 2 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ITry= 1 IFail=0 DXMaxC= 5.60D-02 DCOld= 1.00D+10 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46475 0.00002 -0.00009 0.00036 0.00027 3.46502 R2 3.46358 0.00016 0.00006 0.00089 0.00095 3.46453 R3 4.17024 0.00026 0.00048 -0.00010 0.00038 4.17062 R4 3.46489 -0.00002 -0.00008 0.00014 0.00006 3.46495 R5 3.46367 0.00014 0.00006 0.00079 0.00085 3.46452 R6 4.17090 0.00025 0.00048 -0.00027 0.00021 4.17110 R7 2.68414 0.00009 0.00008 0.00065 0.00073 2.68487 R8 2.68772 0.00000 0.00001 0.00061 0.00063 2.68835 R9 2.64640 -0.00004 0.00005 0.00028 0.00033 2.64674 R10 2.85871 0.00003 -0.00001 0.00067 0.00066 2.85936 R11 2.06103 -0.00002 0.00002 0.00008 0.00010 2.06113 R12 2.64135 -0.00006 0.00002 0.00009 0.00012 2.64147 R13 2.64056 -0.00005 0.00005 0.00017 0.00022 2.64078 R14 2.85587 0.00002 0.00000 0.00073 0.00073 2.85660 R15 2.06098 -0.00002 0.00002 0.00007 0.00008 2.06106 R16 2.64505 -0.00003 0.00007 0.00023 0.00030 2.64535 R17 2.86162 -0.00003 -0.00008 0.00055 0.00047 2.86209 R18 2.07451 -0.00005 0.00006 0.00025 0.00031 2.07482 R19 2.07558 0.00000 0.00008 0.00028 0.00036 2.07594 R20 2.07365 -0.00000 0.00007 0.00040 0.00047 2.07412 R21 2.08018 0.00000 0.00008 0.00027 0.00035 2.08053 R22 2.07500 -0.00000 0.00008 0.00031 0.00039 2.07539 R23 2.07384 -0.00000 0.00007 0.00034 0.00041 2.07425 R24 2.07592 -0.00003 0.00004 0.00012 0.00016 2.07608 R25 2.07257 -0.00001 0.00006 0.00034 0.00040 2.07297 R26 2.07690 -0.00000 0.00008 0.00032 0.00040 2.07730 R27 2.68353 0.00010 0.00011 0.00037 0.00048 2.68401 R28 2.68063 0.00010 -0.00000 0.00047 0.00046 2.68109 R29 2.64400 -0.00003 0.00006 0.00017 0.00023 2.64423 R30 2.85756 -0.00007 -0.00002 0.00021 0.00019 2.85775 R31 2.06184 -0.00002 0.00003 0.00008 0.00011 2.06195 R32 2.64202 -0.00010 0.00009 -0.00005 0.00003 2.64205 R33 2.63750 -0.00009 0.00002 0.00012 0.00014 2.63764 R34 2.85449 0.00000 0.00000 0.00057 0.00058 2.85506 R35 2.05902 -0.00005 0.00002 -0.00006 -0.00004 2.05897 R36 2.64176 -0.00009 0.00005 0.00003 0.00008 2.64185 R37 2.85412 -0.00003 -0.00009 0.00042 0.00033 2.85445 R38 2.07457 0.00001 0.00012 0.00020 0.00032 2.07489 R39 2.07298 0.00001 0.00009 0.00044 0.00053 2.07351 R40 2.06905 -0.00009 -0.00005 0.00010 0.00005 2.06910 R41 2.07702 -0.00001 0.00006 0.00024 0.00030 2.07732 R42 2.07288 -0.00000 0.00007 0.00034 0.00041 2.07329 R43 2.07748 0.00003 0.00007 0.00033 0.00041 2.07788 R44 2.06899 0.00002 0.00007 0.00030 0.00037 2.06936 R45 2.07192 -0.00000 0.00007 0.00035 0.00041 2.07233 R46 2.07827 -0.00003 0.00005 0.00016 0.00021 2.07848 R47 2.68232 0.00004 0.00010 0.00055 0.00065 2.68296 R48 2.68971 -0.00003 0.00005 0.00051 0.00055 2.69026 R49 2.64829 -0.00005 0.00006 0.00025 0.00031 2.64860 R50 2.85872 0.00002 -0.00002 0.00066 0.00064 2.85936 R51 2.06088 -0.00002 0.00002 0.00008 0.00010 2.06097 R52 2.63941 -0.00003 0.00001 0.00018 0.00019 2.63960 R53 2.64251 -0.00005 0.00005 0.00014 0.00019 2.64270 R54 2.85584 0.00002 0.00001 0.00074 0.00074 2.85658 R55 2.06116 -0.00002 0.00002 0.00007 0.00008 2.06124 R56 2.64321 -0.00001 0.00006 0.00030 0.00035 2.64356 R57 2.86173 -0.00003 -0.00007 0.00054 0.00047 2.86220 R58 2.07445 -0.00003 0.00006 0.00027 0.00034 2.07479 R59 2.07560 0.00000 0.00008 0.00028 0.00036 2.07596 R60 2.07369 -0.00000 0.00007 0.00038 0.00045 2.07415 R61 2.08013 0.00000 0.00008 0.00028 0.00036 2.08049 R62 2.07381 0.00000 0.00006 0.00036 0.00042 2.07423 R63 2.07497 -0.00001 0.00008 0.00030 0.00037 2.07534 R64 2.07586 -0.00002 0.00003 0.00012 0.00015 2.07601 R65 2.07256 -0.00001 0.00006 0.00034 0.00040 2.07297 R66 2.07689 -0.00000 0.00008 0.00033 0.00041 2.07730 R67 2.68347 0.00015 0.00008 0.00060 0.00068 2.68415 R68 2.68060 0.00012 -0.00003 0.00058 0.00056 2.68115 R69 2.64400 -0.00003 0.00007 0.00018 0.00025 2.64424 R70 2.85755 -0.00005 -0.00003 0.00033 0.00030 2.85785 R71 2.06184 -0.00002 0.00003 0.00008 0.00011 2.06195 R72 2.64201 -0.00009 0.00009 -0.00004 0.00005 2.64206 R73 2.63752 -0.00010 0.00003 0.00012 0.00016 2.63768 R74 2.85449 0.00001 0.00000 0.00062 0.00062 2.85511 R75 2.05902 -0.00005 0.00001 -0.00005 -0.00004 2.05898 R76 2.64177 -0.00010 0.00005 0.00000 0.00005 2.64183 R77 2.85411 -0.00002 -0.00012 0.00055 0.00044 2.85455 R78 2.07457 -0.00001 0.00012 0.00012 0.00024 2.07480 R79 2.07298 0.00001 0.00009 0.00043 0.00052 2.07349 R80 2.06905 -0.00008 -0.00003 0.00011 0.00008 2.06913 R81 2.07747 0.00003 0.00007 0.00034 0.00041 2.07788 R82 2.07288 -0.00000 0.00007 0.00034 0.00041 2.07329 R83 2.07704 -0.00001 0.00006 0.00024 0.00030 2.07734 R84 2.06905 -0.00001 0.00005 0.00027 0.00033 2.06937 R85 2.07193 -0.00001 0.00007 0.00031 0.00038 2.07231 R86 2.07828 -0.00002 0.00006 0.00022 0.00028 2.07856 A1 1.89169 0.00007 -0.00019 -0.00060 -0.00078 1.89091 A2 2.03153 -0.00043 0.00061 -0.00059 0.00003 2.03156 A3 2.23776 0.00045 -0.00027 -0.00078 -0.00105 2.23671 A4 1.89178 0.00016 -0.00024 -0.00056 -0.00079 1.89099 A5 2.03066 -0.00049 0.00066 -0.00071 -0.00005 2.03061 A6 2.23749 0.00041 -0.00024 -0.00071 -0.00095 2.23654 A7 2.16544 0.00002 -0.00003 0.00042 0.00038 2.16583 A8 2.03627 0.00000 -0.00004 -0.00002 -0.00006 2.03621 A9 2.08108 -0.00003 0.00008 -0.00034 -0.00027 2.08082 A10 2.07688 0.00000 0.00000 0.00033 0.00033 2.07721 A11 2.15814 0.00009 -0.00004 0.00044 0.00039 2.15853 A12 2.04787 -0.00009 0.00004 -0.00075 -0.00070 2.04716 A13 2.06786 0.00002 0.00005 0.00044 0.00049 2.06835 A14 2.13780 -0.00002 -0.00009 -0.00067 -0.00076 2.13704 A15 2.07740 -0.00000 0.00004 0.00023 0.00027 2.07767 A16 2.05606 0.00005 0.00010 0.00101 0.00111 2.05717 A17 2.11147 -0.00000 -0.00002 -0.00041 -0.00043 2.11104 A18 2.11554 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0.00031 0.00040 -0.00503 D141 1.19383 -0.00001 -0.00034 -0.00117 -0.00151 1.19232 D142 -2.98434 -0.00001 -0.00029 -0.00109 -0.00138 -2.98571 D143 -0.87866 -0.00002 -0.00037 -0.00143 -0.00180 -0.88046 D144 -1.93636 -0.00000 -0.00042 -0.00145 -0.00187 -1.93823 D145 0.16866 0.00000 -0.00037 -0.00137 -0.00174 0.16692 D146 2.27434 -0.00001 -0.00045 -0.00171 -0.00216 2.27218 D147 3.09617 -0.00000 -0.00142 0.00281 0.00140 3.09757 D148 -0.04063 -0.00004 -0.00060 0.00118 0.00058 -0.04005 D149 0.00053 0.00005 -0.00029 0.00144 0.00115 0.00168 D150 -3.13627 0.00001 0.00052 -0.00019 0.00033 -3.13594 D151 -3.10685 -0.00001 0.00102 -0.00200 -0.00098 -3.10783 D152 0.01356 -0.00005 0.00065 -0.00103 -0.00038 0.01318 D153 -0.00889 -0.00005 -0.00005 -0.00069 -0.00074 -0.00963 D154 3.11152 -0.00009 -0.00042 0.00028 -0.00014 3.11138 D155 3.13497 -0.00003 0.00031 -0.00100 -0.00070 3.13427 D156 0.00536 -0.00002 0.00038 -0.00104 -0.00066 0.00469 D157 -0.01115 0.00001 -0.00046 0.00054 0.00008 -0.01107 D158 -3.14076 0.00002 -0.00038 0.00050 0.00011 -3.14065 D159 1.37176 0.00005 0.00070 0.00310 0.00380 1.37556 D160 -2.81269 0.00003 0.00060 0.00340 0.00400 -2.80869 D161 -0.70610 0.00001 0.00071 0.00319 0.00390 -0.70220 D162 -1.76509 0.00001 0.00150 0.00149 0.00299 -1.76210 D163 0.33365 -0.00001 0.00140 0.00179 0.00319 0.33684 D164 2.44024 -0.00003 0.00151 0.00158 0.00309 2.44333 D165 -0.00265 -0.00002 -0.00012 -0.00015 -0.00026 -0.00291 D166 3.12448 -0.00003 0.00006 -0.00123 -0.00117 3.12331 D167 -3.13217 -0.00001 -0.00004 -0.00019 -0.00023 -3.13240 D168 -0.00504 -0.00002 0.00014 -0.00128 -0.00114 -0.00617 D169 3.13084 0.00003 0.00030 -0.00013 0.00017 3.13100 D170 -0.00617 0.00003 -0.00024 0.00096 0.00071 -0.00545 D171 0.00382 0.00003 0.00012 0.00097 0.00109 0.00491 D172 -3.13318 0.00004 -0.00043 0.00207 0.00164 -3.13154 D173 -1.15118 -0.00003 -0.00366 -0.00805 -0.01171 -1.16290 D174 3.03673 -0.00001 -0.00353 -0.00725 -0.01078 3.02595 D175 0.93001 -0.00002 -0.00362 -0.00760 -0.01123 0.91878 D176 1.97544 -0.00004 -0.00347 -0.00916 -0.01264 1.96281 D177 -0.11983 -0.00002 -0.00334 -0.00836 -0.01170 -0.13154 D178 -2.22655 -0.00003 -0.00344 -0.00872 -0.01215 -2.23870 D179 0.01192 0.00001 0.00033 -0.00054 -0.00021 0.01170 D180 -3.10920 0.00005 0.00069 -0.00147 -0.00077 -3.10998 D181 -3.12512 0.00001 -0.00021 0.00054 0.00033 -3.12479 D182 0.03695 0.00005 0.00015 -0.00038 -0.00023 0.03672 D183 0.98234 0.00003 0.00099 0.00421 0.00521 0.98754 D184 3.08342 0.00004 0.00107 0.00344 0.00451 3.08794 D185 -1.08988 0.00005 0.00132 0.00404 0.00536 -1.08452 D186 -2.18032 -0.00001 0.00062 0.00518 0.00580 -2.17451 D187 -0.07923 -0.00000 0.00071 0.00441 0.00511 -0.07412 D188 2.03065 0.00001 0.00095 0.00501 0.00596 2.03661 Item Value Threshold Converged? Maximum Force 0.001543 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.055980 0.001800 NO RMS Displacement 0.011054 0.001200 NO Predicted change in Energy=-1.081377D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 14:53:38 2016, MaxMem= 2147483648 cpu: 17.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.80D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660462 -0.898760 -0.516073 2 15 0 -1.660691 -0.897943 0.517856 3 6 0 3.354618 -1.525103 -0.200388 4 6 0 3.710375 -2.333261 0.912678 5 6 0 5.044955 -2.729798 1.065364 6 1 0 5.311022 -3.340447 1.929052 7 6 0 6.046286 -2.355039 0.164948 8 6 0 5.682639 -1.551613 -0.919077 9 1 0 6.446533 -1.241013 -1.632904 10 6 0 4.362343 -1.134731 -1.125550 11 6 0 2.729764 -2.772736 1.977932 12 1 0 2.035294 -1.965473 2.245380 13 6 0 7.471761 -2.823579 0.348172 14 1 0 7.610413 -3.829735 -0.076751 15 6 0 4.068839 -0.265783 -2.330813 16 1 0 3.803208 0.758019 -2.033787 17 6 0 1.696113 0.932021 -0.425839 18 6 0 2.452438 1.639078 0.546451 19 6 0 2.461746 3.037754 0.506894 20 1 0 3.038986 3.574592 1.261336 21 6 0 1.748552 3.763933 -0.451616 22 6 0 1.008975 3.052026 -1.397354 23 1 0 0.436687 3.596455 -2.147839 24 6 0 0.972882 1.654541 -1.409616 25 6 0 3.258620 0.958106 1.629628 26 1 0 4.212867 0.580158 1.239583 27 6 0 1.767088 5.274621 -0.441676 28 1 0 2.797164 5.658244 -0.428400 29 6 0 0.180899 0.958754 -2.491414 30 1 0 -0.559070 0.275762 -2.061152 31 6 0 -3.354268 -1.524481 0.199685 32 6 0 -3.707341 -2.334580 -0.911533 33 6 0 -5.042107 -2.733770 -1.064708 34 1 0 -5.306720 -3.347200 -1.926762 35 6 0 -6.044459 -2.358674 -0.167104 36 6 0 -5.683067 -1.551821 0.916438 37 1 0 -6.447809 -1.240370 1.629131 38 6 0 -4.364368 -1.133348 1.123492 39 6 0 -2.725878 -2.775067 -1.975584 40 1 0 -2.028704 -1.969320 -2.240484 41 6 0 -7.470467 -2.827064 -0.346444 42 1 0 -7.669575 -3.718113 0.268760 43 6 0 -4.072527 -0.261920 2.327438 44 1 0 -3.805400 0.760948 2.028689 45 6 0 -1.695909 0.932749 0.425792 46 6 0 -2.453166 1.639173 -0.546338 47 6 0 -2.462424 3.037880 -0.507652 48 1 0 -3.040649 3.574228 -1.261685 49 6 0 -1.748736 3.764669 0.450034 50 6 0 -1.008664 3.053360 1.395860 51 1 0 -0.436378 3.598264 2.146010 52 6 0 -0.972372 1.655898 1.408930 53 6 0 -3.261271 0.957434 -1.627669 54 1 0 -4.215867 0.581500 -1.236658 55 6 0 -1.768434 5.275366 0.440057 56 1 0 -1.264295 5.667704 -0.454906 57 6 0 -0.180487 0.960836 2.491337 58 1 0 0.559601 0.277683 2.061523 59 14 0 -0.000224 -2.257262 0.001073 60 1 0 -1.257682 5.684302 1.320750 61 1 0 -2.798820 5.658267 0.429596 62 1 0 -4.948700 -0.213797 2.985724 63 1 0 -3.221189 -0.656206 2.900271 64 1 0 -7.671726 -3.093688 -1.392011 65 1 0 -8.184694 -2.051219 -0.039782 66 1 0 -2.111802 -3.619169 -1.633215 67 1 0 -3.262032 -3.091683 -2.879464 68 1 0 -0.346416 1.691110 -3.114465 69 1 0 0.842035 0.354755 -3.130029 70 1 0 1.258415 5.683149 -1.323755 71 1 0 1.260179 5.666596 0.451884 72 1 0 3.471857 1.664824 2.441441 73 1 0 2.727260 0.096548 2.047028 74 1 0 0.346807 1.693645 3.113852 75 1 0 -0.841559 0.357219 3.130456 76 1 0 -3.473862 1.662878 -2.440751 77 1 0 -2.731279 0.094285 -2.043566 78 1 0 2.112648 -3.614475 1.635239 79 1 0 3.266698 -3.092271 2.880300 80 1 0 4.943686 -0.219852 -2.991021 81 1 0 3.215975 -0.660638 -2.900976 82 1 0 7.737178 -2.878461 1.412453 83 1 0 8.178565 -2.150761 -0.154393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245057 0.0644273 0.0496055 Leave Link 202 at Mon Jul 4 14:53:39 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.6969991822 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978734324 Hartrees. Nuclear repulsion after empirical dispersion term = 5240.4991257498 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 14:53:39 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0841229117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1064 1079 1081 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 14:57:02 2016, MaxMem= 2147483648 cpu: 1606.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 14:57:03 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000121 0.000479 -0.000071 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58219434075 Leave Link 401 at Mon Jul 4 14:57:18 2016, MaxMem= 2147483648 cpu: 121.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93167550530 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93167550530 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 2.48D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=3.27D-03 OVMax= 3.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.34D-05 CP: 1.00D+00 E= -2369.93209059428 Delta-E= -0.000415088976 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93209059428 IErMin= 2 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 2.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-02 0.990D+00 Coeff: 0.960D-02 0.990D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=6.00D-04 DE=-4.15D-04 OVMax= 2.35D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93223238836 Delta-E= -0.000141794084 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93223238836 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=6.00D-04 DE=-1.42D-04 OVMax= 5.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.91D-05 CP: 1.00D+00 E= -2369.93216695097 Delta-E= 0.000065437390 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93223238836 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: 0.674D+00 0.326D+00 Coeff-En: 0.762D+00 0.238D+00 Coeff: 0.729D+00 0.271D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=1.03D-03 DE= 6.54D-05 OVMax= 4.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.61D-06 CP: 1.00D+00 9.34D-01 E= -2369.93225623458 Delta-E= -0.000089283606 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93225623458 IErMin= 3 ErrMin= 2.48D-05 ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D+00 0.863D-01 0.735D+00 Coeff: 0.179D+00 0.863D-01 0.735D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=2.23D-04 DE=-8.93D-05 OVMax= 5.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 9.52D-01 9.49D-01 E= -2369.93225426012 Delta-E= 0.000001974458 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93225623458 IErMin= 3 ErrMin= 2.48D-05 ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-02 0.694D-02 0.603D+00 0.385D+00 Coeff: 0.534D-02 0.694D-02 0.603D+00 0.385D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.16D-04 DE= 1.97D-06 OVMax= 4.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 9.56D-01 1.01D+00 4.66D-01 E= -2369.93225728623 Delta-E= -0.000003026112 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93225728623 IErMin= 5 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01-0.129D-02 0.398D+00 0.294D+00 0.320D+00 Coeff: -0.101D-01-0.129D-02 0.398D+00 0.294D+00 0.320D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=5.83D-05 DE=-3.03D-06 OVMax= 1.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 9.57D-01 1.00D+00 4.63D-01 5.40D-01 E= -2369.93225765432 Delta-E= -0.000000368091 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93225765432 IErMin= 6 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 3.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-02-0.122D-02 0.214D+00 0.164D+00 0.216D+00 0.414D+00 Coeff: -0.663D-02-0.122D-02 0.214D+00 0.164D+00 0.216D+00 0.414D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.25D-05 DE=-3.68D-07 OVMax= 3.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.88D-08 CP: 1.00D+00 9.58D-01 1.00D+00 4.60D-01 5.64D-01 CP: 8.29D-01 E= -2369.93225766709 Delta-E= -0.000000012765 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93225766709 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02-0.587D-03 0.791D-01 0.634D-01 0.983D-01 0.298D+00 Coeff-Com: 0.465D+00 Coeff: -0.272D-02-0.587D-03 0.791D-01 0.634D-01 0.983D-01 0.298D+00 Coeff: 0.465D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=3.90D-06 DE=-1.28D-08 OVMax= 1.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 9.58D-01 1.00D+00 4.64D-01 5.62D-01 CP: 8.29D-01 6.93D-01 E= -2369.93225766893 Delta-E= -0.000000001846 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93225766893 IErMin= 8 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-03-0.244D-03 0.238D-01 0.205D-01 0.380D-01 0.150D+00 Coeff-Com: 0.344D+00 0.425D+00 Coeff: -0.905D-03-0.244D-03 0.238D-01 0.205D-01 0.380D-01 0.150D+00 Coeff: 0.344D+00 0.425D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.58D-06 DE=-1.85D-09 OVMax= 8.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 9.58D-01 1.00D+00 4.65D-01 5.66D-01 CP: 8.30D-01 7.25D-01 5.77D-01 E= -2369.93225766939 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93225766939 IErMin= 9 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03-0.131D-03 0.824D-02 0.759D-02 0.161D-01 0.740D-01 Coeff-Com: 0.192D+00 0.296D+00 0.407D+00 Coeff: -0.351D-03-0.131D-03 0.824D-02 0.759D-02 0.161D-01 0.740D-01 Coeff: 0.192D+00 0.296D+00 0.407D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=1.44D-06 DE=-4.54D-10 OVMax= 5.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 9.58D-01 1.00D+00 4.65D-01 5.66D-01 CP: 8.33D-01 7.13D-01 6.37D-01 5.43D-01 E= -2369.93225766958 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93225766958 IErMin=10 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03-0.754D-04 0.237D-02 0.241D-02 0.616D-02 0.333D-01 Coeff-Com: 0.941D-01 0.167D+00 0.349D+00 0.346D+00 Coeff: -0.126D-03-0.754D-04 0.237D-02 0.241D-02 0.616D-02 0.333D-01 Coeff: 0.941D-01 0.167D+00 0.349D+00 0.346D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=6.36D-07 DE=-1.91D-10 OVMax= 2.38D-06 SCF Done: E(RB97D) = -2369.93225767 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0032 KE= 2.362461053478D+03 PE=-1.604051877701D+04 EE= 6.067626340112D+03 Leave Link 502 at Mon Jul 4 15:02:13 2016, MaxMem= 2147483648 cpu: 2327.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 15:02:14 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 15:02:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 15:03:17 2016, MaxMem= 2147483648 cpu: 498.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-9.09867583D-04 8.61049402D-01 5.84101482D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000085054 0.000117129 -0.000009345 2 15 0.000110429 0.000121313 -0.000072968 3 6 -0.000237870 -0.000050455 -0.000154662 4 6 0.000036789 0.000013085 -0.000075406 5 6 0.000071238 0.000226801 0.000202656 6 1 0.000017915 0.000056652 0.000056838 7 6 -0.000227154 -0.000079985 -0.000040885 8 6 0.000280607 -0.000124608 -0.000172170 9 1 0.000059160 -0.000025325 -0.000048315 10 6 -0.000010050 0.000025225 0.000037960 11 6 -0.000062582 0.000025627 0.000043079 12 1 -0.000057343 -0.000126062 0.000040358 13 6 0.000051532 0.000033390 -0.000007463 14 1 -0.000022107 0.000100595 -0.000080939 15 6 -0.000047984 -0.000074734 -0.000058601 16 1 -0.000032901 -0.000074934 0.000110839 17 6 -0.000037570 0.000251703 -0.000104773 18 6 0.000118135 -0.000027230 -0.000028031 19 6 0.000109708 -0.000131815 0.000266709 20 1 0.000030587 -0.000023633 0.000087858 21 6 -0.000018915 0.000278091 -0.000088304 22 6 -0.000080268 -0.000233343 -0.000254149 23 1 -0.000050119 -0.000038600 -0.000016807 24 6 0.000088408 -0.000073892 0.000098141 25 6 -0.000046492 0.000027648 0.000095967 26 1 0.000062913 -0.000023390 -0.000091456 27 6 -0.000014104 -0.000026630 0.000060183 28 1 0.000157512 -0.000035126 -0.000041986 29 6 -0.000067508 0.000116160 -0.000019475 30 1 -0.000037321 0.000030104 0.000063813 31 6 0.000224039 -0.000065704 0.000100261 32 6 -0.000014814 -0.000005157 0.000072961 33 6 -0.000085567 0.000138851 -0.000273964 34 1 -0.000017475 0.000035845 -0.000068323 35 6 0.000229060 -0.000061216 0.000043438 36 6 -0.000274229 -0.000030268 0.000219062 37 1 -0.000057946 -0.000007666 0.000054303 38 6 -0.000007620 0.000012784 -0.000030882 39 6 0.000099445 0.000010647 -0.000025110 40 1 0.000057770 -0.000110047 0.000012295 41 6 -0.000052490 0.000034667 0.000003333 42 1 0.000013332 0.000105417 0.000079948 43 6 0.000044850 -0.000065178 0.000089884 44 1 0.000022847 -0.000099954 -0.000074170 45 6 0.000088254 0.000284121 0.000018366 46 6 -0.000092968 -0.000030210 -0.000020020 47 6 -0.000103831 -0.000214998 -0.000216348 48 1 -0.000039123 -0.000046227 -0.000066774 49 6 0.000065797 0.000286821 -0.000037136 50 6 0.000061486 -0.000135301 0.000316983 51 1 0.000046882 -0.000031014 0.000031896 52 6 -0.000062268 -0.000105874 -0.000067687 53 6 -0.000112084 -0.000000818 -0.000021129 54 1 -0.000049835 0.000015198 0.000055393 55 6 -0.000016791 -0.000045231 -0.000029155 56 1 0.000066412 -0.000002251 -0.000082802 57 6 0.000070815 0.000110835 0.000012816 58 1 0.000083514 -0.000006496 -0.000080419 59 14 -0.000037906 -0.000094845 -0.000005554 60 1 0.000080213 -0.000013158 0.000103050 61 1 -0.000157578 -0.000019488 0.000050351 62 1 -0.000132757 0.000027147 0.000069789 63 1 0.000104049 0.000086061 0.000045052 64 1 0.000002576 0.000001244 -0.000130396 65 1 -0.000074568 -0.000113457 0.000046367 66 1 0.000047162 0.000111518 0.000070357 67 1 -0.000071353 0.000013479 -0.000124598 68 1 -0.000088066 -0.000095565 -0.000035218 69 1 0.000155581 0.000024418 -0.000049618 70 1 -0.000081683 -0.000039186 -0.000092376 71 1 -0.000065722 0.000021171 0.000079744 72 1 -0.000017439 -0.000122551 0.000144226 73 1 -0.000074370 0.000018300 0.000034029 74 1 0.000078974 -0.000075333 0.000060646 75 1 -0.000158258 0.000069000 0.000064334 76 1 0.000008145 -0.000145270 -0.000099813 77 1 0.000072790 0.000021765 -0.000004073 78 1 -0.000032577 0.000086621 -0.000098133 79 1 0.000078538 0.000053650 0.000117532 80 1 0.000132520 -0.000002465 -0.000075479 81 1 -0.000096841 0.000071122 -0.000070280 82 1 0.000010328 0.000001307 0.000134523 83 1 0.000071186 -0.000110823 -0.000050147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316983 RMS 0.000100137 Leave Link 716 at Mon Jul 4 15:03:17 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000512075 RMS 0.000093496 Search for a local minimum. Step number 29 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93496D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -9.03D-06 DEPred=-1.08D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 3.4878D-01 1.6424D-01 Trust test= 8.35D-01 RLast= 5.47D-02 DXMaxT set to 2.07D-01 ITU= 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00142 0.00335 0.00461 0.00473 Eigenvalues --- 0.00483 0.00490 0.00491 0.00505 0.00507 Eigenvalues --- 0.00513 0.00537 0.00765 0.01056 0.01201 Eigenvalues --- 0.01237 0.01276 0.01292 0.01317 0.01327 Eigenvalues --- 0.01344 0.01367 0.01389 0.01417 0.01424 Eigenvalues --- 0.01445 0.01457 0.01500 0.01525 0.01540 Eigenvalues --- 0.01706 0.01776 0.01858 0.01941 0.01948 Eigenvalues --- 0.01964 0.01996 0.02017 0.02036 0.02039 Eigenvalues --- 0.02047 0.02049 0.02052 0.02054 0.02058 Eigenvalues --- 0.02059 0.02079 0.02084 0.02106 0.02292 Eigenvalues --- 0.02563 0.02661 0.03337 0.05300 0.06858 Eigenvalues --- 0.06948 0.07009 0.07011 0.07020 0.07032 Eigenvalues --- 0.07036 0.07047 0.07062 0.07070 0.07077 Eigenvalues --- 0.07085 0.07094 0.07101 0.07114 0.07116 Eigenvalues --- 0.07120 0.07122 0.07123 0.07130 0.07135 Eigenvalues --- 0.07152 0.07162 0.07268 0.11770 0.15172 Eigenvalues --- 0.15661 0.15703 0.15935 0.15969 0.15982 Eigenvalues --- 0.15990 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16022 0.16026 0.16046 0.16052 0.16071 Eigenvalues --- 0.16092 0.16188 0.17912 0.18553 0.19464 Eigenvalues --- 0.19802 0.20695 0.22097 0.22656 0.23370 Eigenvalues --- 0.23443 0.23456 0.23461 0.23484 0.23491 Eigenvalues --- 0.23494 0.23785 0.23865 0.23928 0.23971 Eigenvalues --- 0.24424 0.24548 0.24728 0.24808 0.24974 Eigenvalues --- 0.24988 0.24992 0.24992 0.24995 0.24997 Eigenvalues --- 0.24999 0.25017 0.25045 0.25094 0.25439 Eigenvalues --- 0.25730 0.28004 0.29081 0.29464 0.29694 Eigenvalues --- 0.30061 0.30124 0.30151 0.30225 0.30293 Eigenvalues --- 0.30354 0.30389 0.30437 0.30752 0.30945 Eigenvalues --- 0.31454 0.32399 0.33211 0.33215 0.33232 Eigenvalues --- 0.33247 0.33303 0.33319 0.33350 0.33354 Eigenvalues --- 0.33368 0.33411 0.33416 0.33418 0.33421 Eigenvalues --- 0.33427 0.33430 0.33442 0.33451 0.33460 Eigenvalues --- 0.33464 0.33464 0.33469 0.33490 0.33499 Eigenvalues --- 0.33511 0.33524 0.33552 0.33591 0.33599 Eigenvalues --- 0.33609 0.33642 0.33821 0.33864 0.33960 Eigenvalues --- 0.34213 0.34407 0.34463 0.34503 0.34533 Eigenvalues --- 0.34541 0.34554 0.34711 0.34732 0.35829 Eigenvalues --- 0.37630 0.38836 0.39534 0.39889 0.40114 Eigenvalues --- 0.40360 0.41319 0.42270 0.42383 0.42792 Eigenvalues --- 0.43041 0.43553 0.43855 0.44186 0.44355 Eigenvalues --- 0.44469 0.44833 0.44866 0.45133 0.45170 Eigenvalues --- 0.45220 0.45311 0.45506 0.45720 0.51954 Eigenvalues --- 0.56442 0.75142 2.21324 Eigenvalue 1 is 2.05D-06 Eigenvector: D178 D175 D176 D173 D92 1 -0.25811 -0.25755 -0.25564 -0.25508 -0.25316 D94 D177 D174 D89 D91 1 -0.25079 -0.25050 -0.24994 -0.24916 -0.24679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.98184790D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.49D-05 SmlDif= 1.00D-05 RMS Error= 0.5101572667D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61791 0.88141 -0.09230 0.00298 -0.40999 Iteration 1 RMS(Cart)= 0.02601296 RMS(Int)= 0.00038987 Iteration 2 RMS(Cart)= 0.00043823 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000822 ITry= 1 IFail=0 DXMaxC= 1.82D-01 DCOld= 1.00D+10 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46502 0.00003 0.00041 0.00089 0.00130 3.46632 R2 3.46453 -0.00012 0.00035 0.00196 0.00231 3.46684 R3 4.17062 0.00008 0.00077 0.00410 0.00487 4.17549 R4 3.46495 0.00008 0.00051 0.00072 0.00122 3.46617 R5 3.46452 -0.00009 0.00036 0.00182 0.00218 3.46669 R6 4.17110 0.00010 0.00066 0.00382 0.00448 4.17558 R7 2.68487 -0.00020 -0.00044 -0.00055 -0.00099 2.68388 R8 2.68835 -0.00018 -0.00016 -0.00060 -0.00076 2.68759 R9 2.64674 -0.00014 0.00008 -0.00072 -0.00063 2.64610 R10 2.85936 -0.00014 -0.00047 -0.00138 -0.00185 2.85751 R11 2.06113 -0.00009 0.00008 -0.00037 -0.00029 2.06085 R12 2.64147 -0.00019 0.00008 -0.00080 -0.00071 2.64075 R13 2.64078 -0.00018 0.00015 -0.00082 -0.00066 2.64012 R14 2.85660 -0.00011 -0.00054 -0.00097 -0.00150 2.85510 R15 2.06106 -0.00008 0.00007 -0.00036 -0.00029 2.06077 R16 2.64535 -0.00017 -0.00003 -0.00065 -0.00068 2.64467 R17 2.86209 -0.00012 -0.00024 -0.00111 -0.00135 2.86075 R18 2.07482 -0.00014 -0.00001 -0.00058 -0.00059 2.07423 R19 2.07594 -0.00012 0.00001 -0.00051 -0.00050 2.07544 R20 2.07412 -0.00015 -0.00012 -0.00070 -0.00082 2.07330 R21 2.08053 -0.00012 -0.00005 -0.00052 -0.00057 2.07996 R22 2.07539 -0.00014 -0.00007 -0.00050 -0.00058 2.07481 R23 2.07425 -0.00014 -0.00009 -0.00068 -0.00077 2.07348 R24 2.07608 -0.00012 0.00006 -0.00061 -0.00055 2.07553 R25 2.07297 -0.00015 -0.00007 -0.00070 -0.00077 2.07220 R26 2.07730 -0.00013 -0.00007 -0.00057 -0.00064 2.07667 R27 2.68401 -0.00039 -0.00022 -0.00081 -0.00102 2.68299 R28 2.68109 -0.00011 -0.00075 -0.00073 -0.00149 2.67960 R29 2.64423 -0.00015 -0.00013 -0.00076 -0.00089 2.64334 R30 2.85775 -0.00003 -0.00047 -0.00173 -0.00220 2.85555 R31 2.06195 -0.00009 0.00007 -0.00041 -0.00033 2.06162 R32 2.64205 -0.00016 0.00021 -0.00081 -0.00060 2.64146 R33 2.63764 -0.00007 0.00010 -0.00070 -0.00059 2.63705 R34 2.85506 -0.00008 -0.00055 -0.00098 -0.00153 2.85354 R35 2.05897 -0.00006 0.00006 -0.00037 -0.00031 2.05867 R36 2.64185 -0.00007 0.00012 -0.00084 -0.00072 2.64112 R37 2.85445 -0.00007 -0.00040 -0.00074 -0.00114 2.85331 R38 2.07489 -0.00008 -0.00021 -0.00061 -0.00083 2.07406 R39 2.07351 -0.00018 -0.00017 -0.00073 -0.00091 2.07260 R40 2.06910 -0.00006 0.00006 -0.00057 -0.00051 2.06859 R41 2.07732 -0.00015 -0.00005 -0.00098 -0.00103 2.07629 R42 2.07329 -0.00012 -0.00017 -0.00046 -0.00062 2.07266 R43 2.07788 -0.00010 0.00004 -0.00036 -0.00031 2.07757 R44 2.06936 -0.00006 -0.00050 -0.00090 -0.00140 2.06796 R45 2.07233 -0.00013 -0.00017 -0.00069 -0.00086 2.07147 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-0.00000 0.00025 -0.00017 0.00007 3.11316 D47 1.45967 0.00000 -0.00189 -0.01585 -0.01773 1.44194 D48 -0.62179 0.00001 -0.00174 -0.01534 -0.01708 -0.63887 D49 -2.73555 0.00000 -0.00185 -0.01546 -0.01730 -2.75285 D50 -1.66460 0.00001 -0.00210 -0.01607 -0.01817 -1.68277 D51 2.53712 0.00001 -0.00196 -0.01556 -0.01752 2.51960 D52 0.42336 0.00001 -0.00206 -0.01568 -0.01774 0.40562 D53 0.01143 0.00000 -0.00009 0.00014 0.00005 0.01147 D54 -3.14100 0.00001 0.00005 0.00078 0.00083 -3.14017 D55 -3.13601 0.00000 -0.00011 -0.00015 -0.00026 -3.13626 D56 -0.00525 0.00001 0.00003 0.00050 0.00053 -0.00472 D57 1.19440 0.00001 -0.00189 -0.00690 -0.00879 1.18562 D58 -2.98364 0.00001 -0.00207 -0.00690 -0.00897 -2.99261 D59 -0.87835 -0.00000 -0.00204 -0.00763 -0.00966 -0.88801 D60 -1.93599 0.00000 -0.00203 -0.00755 -0.00958 -1.94557 D61 0.16915 0.00000 -0.00221 -0.00755 -0.00977 0.15938 D62 2.27445 -0.00001 -0.00218 -0.00828 -0.01046 2.26398 D63 3.09810 0.00001 -0.00147 -0.00100 -0.00247 3.09563 D64 -0.04043 0.00008 0.00104 -0.00410 -0.00305 -0.04349 D65 0.00107 0.00002 0.00203 -0.00356 -0.00152 -0.00046 D66 -3.13747 0.00009 0.00455 -0.00666 -0.00211 -3.13958 D67 -3.10846 0.00000 0.00274 -0.00102 0.00172 -3.10675 D68 0.01315 0.00001 0.00173 0.00051 0.00224 0.01539 D69 -0.00918 -0.00003 -0.00060 0.00141 0.00082 -0.00836 D70 3.11243 -0.00002 -0.00161 0.00294 0.00134 3.11377 D71 3.13387 0.00002 -0.00041 0.00118 0.00077 3.13465 D72 0.00509 -0.00000 -0.00165 0.00223 0.00058 0.00568 D73 -0.01060 -0.00004 -0.00279 0.00411 0.00132 -0.00928 D74 -3.13938 -0.00006 -0.00403 0.00516 0.00113 -3.13825 D75 1.37428 -0.00004 -0.00365 0.00155 -0.00210 1.37218 D76 -2.81023 -0.00003 -0.00303 0.00165 -0.00138 -2.81160 D77 -0.70360 -0.00001 -0.00284 0.00174 -0.00110 -0.70470 D78 -1.76429 0.00003 -0.00115 -0.00152 -0.00268 -1.76696 D79 0.33439 0.00003 -0.00054 -0.00142 -0.00196 0.33244 D80 2.44102 0.00006 -0.00035 -0.00133 -0.00168 2.43934 D81 -0.00293 -0.00001 -0.00021 0.00129 0.00108 -0.00185 D82 3.12216 0.00001 -0.00045 -0.00082 -0.00127 3.12090 D83 -3.13161 -0.00004 -0.00146 0.00235 0.00088 -3.13072 D84 -0.00651 -0.00002 -0.00170 0.00024 -0.00146 -0.00798 D85 3.13049 0.00002 0.00130 -0.00073 0.00057 3.13106 D86 -0.00561 0.00000 0.00173 -0.00358 -0.00184 -0.00745 D87 0.00554 0.00001 0.00154 0.00140 0.00294 0.00847 D88 -3.13056 -0.00001 0.00197 -0.00145 0.00052 -3.13004 D89 0.91713 -0.00004 -0.00294 -0.05060 -0.05353 0.86359 D90 3.02435 -0.00003 -0.00267 -0.04909 -0.05176 2.97259 D91 -1.16455 -0.00001 -0.00280 -0.05009 -0.05289 -1.21745 D92 -2.24153 -0.00003 -0.00319 -0.05280 -0.05598 -2.29751 D93 -0.13431 -0.00002 -0.00292 -0.05128 -0.05421 -0.18851 D94 1.95998 0.00000 -0.00306 -0.05229 -0.05534 1.90463 D95 0.01165 0.00002 -0.00133 0.00224 0.00091 0.01255 D96 -3.11062 0.00001 -0.00035 0.00073 0.00039 -3.11023 D97 -3.12449 -0.00000 -0.00090 -0.00059 -0.00149 -3.12598 D98 0.03643 -0.00002 0.00008 -0.00210 -0.00201 0.03442 D99 0.98701 0.00001 -0.00989 -0.00870 -0.01859 0.96842 D100 3.08764 0.00002 -0.01015 -0.00845 -0.01860 3.06904 D101 -1.08488 0.00001 -0.01005 -0.00888 -0.01893 -1.10380 D102 -2.17445 0.00002 -0.01090 -0.00717 -0.01808 -2.19252 D103 -0.07381 0.00002 -0.01117 -0.00692 -0.01809 -0.09190 D104 2.03685 0.00002 -0.01107 -0.00735 -0.01841 2.01844 D105 -3.12074 0.00000 0.00021 -0.00206 -0.00186 -3.12259 D106 -0.00539 -0.00001 0.00075 -0.00167 -0.00092 -0.00632 D107 -0.00601 -0.00001 0.00029 -0.00033 -0.00004 -0.00605 D108 3.10933 -0.00003 0.00083 0.00006 0.00089 3.11022 D109 3.11411 -0.00000 0.00008 0.00185 0.00192 3.11603 D110 -0.01631 -0.00001 -0.00037 0.00132 0.00095 -0.01536 D111 -0.00258 0.00001 -0.00002 0.00022 0.00020 -0.00238 D112 -3.13300 0.00000 -0.00047 -0.00031 -0.00078 -3.13378 D113 3.13050 0.00000 -0.00006 0.00028 0.00023 3.13072 D114 0.00597 0.00001 -0.00038 0.00012 -0.00026 0.00571 D115 0.01346 0.00001 -0.00056 -0.00009 -0.00065 0.01282 D116 -3.11106 0.00002 -0.00089 -0.00025 -0.00114 -3.11220 D117 -0.69888 -0.00000 0.00080 -0.00191 -0.00111 -0.70000 D118 1.37788 0.00001 0.00044 -0.00195 -0.00151 1.37637 D119 -2.81244 0.00001 0.00047 -0.00194 -0.00147 -2.81391 D120 2.41688 -0.00001 0.00133 -0.00153 -0.00020 2.41668 D121 -1.78954 -0.00000 0.00096 -0.00157 -0.00061 -1.79015 D122 0.30332 -0.00001 0.00099 -0.00156 -0.00056 0.30276 D123 0.00283 0.00000 0.00019 0.00020 0.00040 0.00323 D124 -3.12169 -0.00000 0.00006 -0.00019 -0.00013 -3.12183 D125 -3.12161 0.00001 -0.00013 0.00004 -0.00009 -3.12171 D126 0.03704 0.00000 -0.00027 -0.00036 -0.00063 0.03642 D127 3.13591 -0.00000 0.00016 -0.00011 0.00004 3.13596 D128 -0.01190 -0.00001 0.00009 -0.00034 -0.00025 -0.01215 D129 -0.02271 0.00000 0.00029 0.00029 0.00058 -0.02213 D130 3.11267 -0.00000 0.00022 0.00007 0.00029 3.11296 D131 1.68073 -0.00001 0.00173 0.01683 0.01856 1.69930 D132 -0.40699 -0.00000 0.00166 0.01626 0.01791 -0.38908 D133 -2.52038 -0.00001 0.00153 0.01619 0.01772 -2.50266 D134 -1.44327 -0.00001 0.00160 0.01644 0.01804 -1.42523 D135 2.75219 -0.00000 0.00153 0.01586 0.01739 2.76958 D136 0.63880 -0.00001 0.00140 0.01580 0.01720 0.65600 D137 0.01184 0.00000 -0.00017 0.00013 -0.00004 0.01180 D138 -3.14044 0.00001 0.00026 0.00064 0.00090 -3.13954 D139 -3.13593 -0.00000 -0.00024 -0.00009 -0.00033 -3.13626 D140 -0.00503 0.00001 0.00020 0.00042 0.00062 -0.00441 D141 1.19232 0.00001 -0.00144 -0.00558 -0.00701 1.18531 D142 -2.98571 0.00001 -0.00166 -0.00560 -0.00726 -2.99298 D143 -0.88046 0.00000 -0.00163 -0.00633 -0.00796 -0.88842 D144 -1.93823 -0.00000 -0.00188 -0.00609 -0.00797 -1.94621 D145 0.16692 -0.00000 -0.00211 -0.00612 -0.00822 0.15870 D146 2.27218 -0.00001 -0.00208 -0.00685 -0.00892 2.26325 D147 3.09757 0.00001 -0.00239 0.00046 -0.00193 3.09563 D148 -0.04005 0.00002 -0.00118 -0.00049 -0.00167 -0.04172 D149 0.00168 -0.00001 0.00077 -0.00147 -0.00070 0.00098 D150 -3.13594 -0.00000 0.00198 -0.00241 -0.00043 -3.13638 D151 -3.10783 -0.00001 0.00367 -0.00246 0.00121 -3.10662 D152 0.01318 -0.00001 0.00341 -0.00307 0.00034 0.01352 D153 -0.00963 -0.00001 0.00064 -0.00062 0.00002 -0.00961 D154 3.11138 -0.00001 0.00039 -0.00124 -0.00085 3.11053 D155 3.13427 0.00001 -0.00065 0.00160 0.00094 3.13522 D156 0.00469 0.00002 -0.00116 0.00153 0.00037 0.00506 D157 -0.01107 0.00000 -0.00180 0.00249 0.00069 -0.01038 D158 -3.14065 0.00001 -0.00231 0.00242 0.00011 -3.14054 D159 1.37556 -0.00001 -0.00509 0.00580 0.00071 1.37627 D160 -2.80869 -0.00002 -0.00453 0.00594 0.00141 -2.80728 D161 -0.70220 0.00000 -0.00439 0.00620 0.00181 -0.70039 D162 -1.76210 0.00001 -0.00389 0.00487 0.00098 -1.76112 D163 0.33684 -0.00001 -0.00332 0.00500 0.00168 0.33852 D164 2.44333 0.00001 -0.00319 0.00527 0.00208 2.44541 D165 -0.00291 -0.00001 0.00011 0.00055 0.00065 -0.00226 D166 3.12331 -0.00001 -0.00117 0.00013 -0.00104 3.12227 D167 -3.13240 -0.00000 -0.00041 0.00048 0.00007 -3.13232 D168 -0.00617 -0.00000 -0.00168 0.00006 -0.00162 -0.00779 D169 3.13100 0.00002 0.00033 0.00091 0.00124 3.13224 D170 -0.00545 -0.00001 0.00139 -0.00277 -0.00139 -0.00684 D171 0.00491 0.00002 0.00161 0.00133 0.00294 0.00785 D172 -3.13154 -0.00001 0.00267 -0.00235 0.00032 -3.13123 D173 -1.16290 -0.00000 -0.00255 -0.05193 -0.05448 -1.21737 D174 3.02595 -0.00003 -0.00237 -0.05092 -0.05329 2.97266 D175 0.91878 -0.00003 -0.00266 -0.05247 -0.05513 0.86365 D176 1.96281 -0.00001 -0.00388 -0.05238 -0.05625 1.90655 D177 -0.13154 -0.00003 -0.00370 -0.05137 -0.05506 -0.18660 D178 -2.23870 -0.00004 -0.00399 -0.05291 -0.05691 -2.29561 D179 0.01170 0.00002 -0.00176 0.00282 0.00106 0.01276 D180 -3.10998 0.00002 -0.00151 0.00338 0.00188 -3.10810 D181 -3.12479 -0.00001 -0.00071 -0.00084 -0.00155 -3.12633 D182 0.03672 -0.00000 -0.00045 -0.00027 -0.00073 0.03599 D183 0.98754 -0.00001 -0.01130 -0.00748 -0.01878 0.96876 D184 3.08794 0.00002 -0.01139 -0.00720 -0.01860 3.06934 D185 -1.08452 0.00001 -0.01132 -0.00784 -0.01917 -1.10368 D186 -2.17451 -0.00001 -0.01157 -0.00808 -0.01965 -2.19416 D187 -0.07412 0.00002 -0.01166 -0.00781 -0.01947 -0.09358 D188 2.03661 0.00001 -0.01159 -0.00845 -0.02004 2.01658 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.182387 0.001800 NO RMS Displacement 0.026071 0.001200 NO Predicted change in Energy=-2.681457D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 15:03:19 2016, MaxMem= 2147483648 cpu: 16.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.87D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.664667 -0.901462 -0.521423 2 15 0 -1.665392 -0.901253 0.526348 3 6 0 3.360602 -1.524072 -0.203918 4 6 0 3.716050 -2.343823 0.900064 5 6 0 5.051493 -2.736877 1.051125 6 1 0 5.316906 -3.356902 1.908114 7 6 0 6.054274 -2.348786 0.158591 8 6 0 5.689310 -1.533867 -0.915918 9 1 0 6.453686 -1.212139 -1.624043 10 6 0 4.368693 -1.118855 -1.121654 11 6 0 2.734517 -2.801301 1.955454 12 1 0 2.034814 -2.001843 2.231297 13 6 0 7.480245 -2.814004 0.339854 14 1 0 7.620216 -3.821793 -0.079950 15 6 0 4.076647 -0.237835 -2.317575 16 1 0 3.797506 0.779393 -2.011561 17 6 0 1.698877 0.929914 -0.418705 18 6 0 2.451070 1.630098 0.560945 19 6 0 2.461806 3.028477 0.528618 20 1 0 3.036479 3.560319 1.288283 21 6 0 1.754123 3.761480 -0.428320 22 6 0 1.017287 3.054745 -1.379599 23 1 0 0.449291 3.603629 -2.129865 24 6 0 0.980014 1.657778 -1.400606 25 6 0 3.249347 0.940964 1.643190 26 1 0 4.203619 0.561117 1.256291 27 6 0 1.772774 5.271273 -0.409428 28 1 0 2.799593 5.654876 -0.333975 29 6 0 0.191134 0.969969 -2.488911 30 1 0 -0.538188 0.271685 -2.066981 31 6 0 -3.360349 -1.523568 0.203536 32 6 0 -3.711801 -2.342173 -0.901125 33 6 0 -5.047403 -2.737426 -1.055274 34 1 0 -5.310482 -3.357854 -1.912567 35 6 0 -6.052178 -2.351391 -0.165873 36 6 0 -5.690683 -1.535939 0.910905 37 1 0 -6.456655 -1.215231 1.617931 38 6 0 -4.372005 -1.119977 1.119863 39 6 0 -2.728477 -2.796832 -1.956010 40 1 0 -2.027009 -1.997159 -2.226817 41 6 0 -7.478723 -2.815313 -0.345814 42 1 0 -7.690059 -3.688279 0.290323 43 6 0 -4.083089 -0.239883 2.317279 44 1 0 -3.803703 0.777684 2.012803 45 6 0 -1.698493 0.929897 0.420675 46 6 0 -2.450088 1.628763 -0.560521 47 6 0 -2.460088 3.027223 -0.530532 48 1 0 -3.034672 3.558070 -1.290956 49 6 0 -1.752922 3.761466 0.425825 50 6 0 -1.017731 3.055940 1.379333 51 1 0 -0.451051 3.605783 2.129894 52 6 0 -0.980962 1.659023 1.402682 53 6 0 -3.250240 0.938209 -1.640633 54 1 0 -4.206886 0.564491 -1.253774 55 6 0 -1.772177 5.271266 0.405447 56 1 0 -1.214729 5.658330 -0.459494 57 6 0 -0.196151 0.972728 2.494998 58 1 0 0.533371 0.272332 2.077107 59 14 0 0.000162 -2.256181 0.004296 60 1 0 -1.315166 5.686654 1.311860 61 1 0 -2.799114 5.654457 0.329450 62 1 0 -4.964462 -0.177106 2.966646 63 1 0 -3.241623 -0.635891 2.902691 64 1 0 -7.672841 -3.107698 -1.385380 65 1 0 -8.190851 -2.027977 -0.065740 66 1 0 -2.118473 -3.639221 -1.603211 67 1 0 -3.261567 -3.120969 -2.858511 68 1 0 -0.347947 1.705228 -3.097507 69 1 0 0.855271 0.384266 -3.140846 70 1 0 1.315460 5.685604 -1.316169 71 1 0 1.215295 5.658942 0.455219 72 1 0 3.461681 1.641348 2.460066 73 1 0 2.712296 0.079232 2.052156 74 1 0 0.342273 1.708724 3.103246 75 1 0 -0.863022 0.389735 3.146699 76 1 0 -3.458029 1.635578 -2.461246 77 1 0 -2.716449 0.071952 -2.044372 78 1 0 2.122324 -3.641133 1.600327 79 1 0 3.269180 -3.130067 2.855326 80 1 0 4.956399 -0.174042 -2.969044 81 1 0 3.233912 -0.633777 -2.901238 82 1 0 7.749134 -2.863888 1.403195 83 1 0 8.184648 -2.142945 -0.167518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1247786 0.0643444 0.0495379 Leave Link 202 at Mon Jul 4 15:03:19 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.6776553859 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1980150969 Hartrees. Nuclear repulsion after empirical dispersion term = 5240.4796402889 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 15:03:20 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.21D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.33D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0830045918 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1086 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 15:13:27 2016, MaxMem= 2147483648 cpu: 4833.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 15:13:27 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000112 0.000449 0.000009 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58495729530 Leave Link 401 at Mon Jul 4 15:13:43 2016, MaxMem= 2147483648 cpu: 121.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92920319315 DIIS: error= 9.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92920319315 IErMin= 1 ErrMin= 9.97D-04 ErrMax= 9.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=4.59D-03 OVMax= 9.32D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.49D-05 CP: 1.00D+00 E= -2369.93184173308 Delta-E= -0.002638539933 Rises=F Damp=F DIIS: error= 7.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93184173308 IErMin= 2 ErrMin= 7.88D-05 ErrMax= 7.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.64D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-02 0.995D+00 Coeff: 0.502D-02 0.995D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.52D-03 DE=-2.64D-03 OVMax= 3.26D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 9.92D-01 E= -2369.93179433481 Delta-E= 0.000047398272 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93184173308 IErMin= 2 ErrMin= 7.88D-05 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 1.35D-05 IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 Coeff-Com: -0.282D-02 0.679D+00 0.324D+00 Coeff-En: 0.000D+00 0.760D+00 0.240D+00 Coeff: -0.116D-02 0.726D+00 0.275D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=6.84D-04 DE= 4.74D-05 OVMax= 1.98D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.93222463377 Delta-E= -0.000430298954 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93222463377 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=6.84D-04 DE=-4.30D-04 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 E= -2369.93222047074 Delta-E= 0.000004163026 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93222463377 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: 0.562D+00 0.438D+00 Coeff-En: 0.584D+00 0.416D+00 Coeff: 0.574D+00 0.426D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=7.01D-04 DE= 4.16D-06 OVMax= 1.90D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.59D-06 CP: 1.00D+00 9.88D-01 E= -2369.93222574885 Delta-E= -0.000005278112 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93222574885 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.906D-01 0.432D+00 0.477D+00 Coeff-En: 0.000D+00 0.443D+00 0.557D+00 Coeff: 0.904D-01 0.432D+00 0.477D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=4.08D-04 DE=-5.28D-06 OVMax= 9.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.01D+00 5.70D-01 E= -2369.93223771878 Delta-E= -0.000011969923 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93223771878 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-02 0.252D+00 0.336D+00 0.420D+00 Coeff: -0.811D-02 0.252D+00 0.336D+00 0.420D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.55D-04 DE=-1.20D-05 OVMax= 3.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.02D+00 6.02D-01 4.96D-01 E= -2369.93223893597 Delta-E= -0.000001217199 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93223893597 IErMin= 5 ErrMin= 5.55D-06 ErrMax= 5.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-02 0.146D+00 0.199D+00 0.280D+00 0.384D+00 Coeff: -0.928D-02 0.146D+00 0.199D+00 0.280D+00 0.384D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=4.03D-05 DE=-1.22D-06 OVMax= 1.39D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.02D+00 5.90D-01 4.97D-01 7.43D-01 E= -2369.93223899600 Delta-E= -0.000000060022 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93223899600 IErMin= 6 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 6.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.821D-01 0.113D+00 0.166D+00 0.299D+00 0.345D+00 Coeff: -0.587D-02 0.821D-01 0.113D+00 0.166D+00 0.299D+00 0.345D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.76D-05 DE=-6.00D-08 OVMax= 7.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.34D-08 CP: 1.00D+00 1.02D+00 5.93D-01 4.95D-01 7.71D-01 CP: 6.26D-01 E= -2369.93223901073 Delta-E= -0.000000014736 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93223901073 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.256D-01 0.364D-01 0.569D-01 0.129D+00 0.266D+00 Coeff-Com: 0.488D+00 Coeff: -0.202D-02 0.256D-01 0.364D-01 0.569D-01 0.129D+00 0.266D+00 Coeff: 0.488D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=8.00D-06 DE=-1.47D-08 OVMax= 2.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.03D-08 CP: 1.00D+00 1.02D+00 5.93D-01 4.99D-01 7.65D-01 CP: 6.76D-01 6.31D-01 E= -2369.93223901249 Delta-E= -0.000000001758 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93223901249 IErMin= 8 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-03 0.922D-02 0.135D-01 0.226D-01 0.588D-01 0.153D+00 Coeff-Com: 0.358D+00 0.386D+00 Coeff: -0.839D-03 0.922D-02 0.135D-01 0.226D-01 0.588D-01 0.153D+00 Coeff: 0.358D+00 0.386D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.90D-06 DE=-1.76D-09 OVMax= 1.01D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.02D+00 5.93D-01 5.00D-01 7.67D-01 CP: 6.76D-01 6.95D-01 4.79D-01 E= -2369.93223901283 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93223901283 IErMin= 9 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03 0.251D-02 0.389D-02 0.717D-02 0.221D-01 0.683D-01 Coeff-Com: 0.183D+00 0.292D+00 0.421D+00 Coeff: -0.279D-03 0.251D-02 0.389D-02 0.717D-02 0.221D-01 0.683D-01 Coeff: 0.183D+00 0.292D+00 0.421D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=8.34D-07 DE=-3.37D-10 OVMax= 3.27D-06 SCF Done: E(RB97D) = -2369.93223901 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0031 KE= 2.362513883635D+03 PE=-1.604051057741D+04 EE= 6.067584814469D+03 Leave Link 502 at Mon Jul 4 15:18:31 2016, MaxMem= 2147483648 cpu: 2278.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 15:18:33 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 15:18:33 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 15:19:38 2016, MaxMem= 2147483648 cpu: 511.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-3.37410382D-03 8.60141745D-01 6.47241674D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000411093 0.000287398 -0.000289689 2 15 -0.000347017 0.000458836 0.000048141 3 6 0.000410461 0.000042313 0.000162467 4 6 -0.000052362 0.000050067 0.000119163 5 6 -0.000049649 -0.000187322 -0.000256156 6 1 -0.000023292 -0.000043031 -0.000038395 7 6 0.000241041 0.000130415 0.000041991 8 6 -0.000285170 0.000103413 0.000153715 9 1 -0.000042958 0.000025518 0.000025978 10 6 -0.000084358 -0.000114989 -0.000139139 11 6 0.000146453 -0.000155512 -0.000134149 12 1 -0.000009825 0.000163835 -0.000013810 13 6 -0.000172966 -0.000109322 -0.000028102 14 1 0.000039102 -0.000054788 0.000064090 15 6 -0.000050528 0.000171660 0.000139798 16 1 -0.000047412 -0.000046550 -0.000042486 17 6 0.000025363 -0.000441565 -0.000057680 18 6 0.000398479 -0.000077760 0.000307530 19 6 -0.000150648 0.000289658 -0.000241356 20 1 -0.000068908 0.000039377 -0.000021002 21 6 -0.000183434 -0.000192980 -0.000044288 22 6 0.000022174 0.000209407 0.000281959 23 1 0.000069942 0.000035860 0.000063581 24 6 0.000198314 0.000177662 -0.000107998 25 6 -0.000171714 -0.000105801 -0.000147848 26 1 -0.000150610 -0.000040750 0.000027924 27 6 -0.000032771 0.000201864 -0.000167809 28 1 -0.000097935 -0.000047139 -0.000014101 29 6 -0.000091927 0.000030889 0.000191229 30 1 0.000335710 -0.000181685 -0.000074696 31 6 -0.000403461 -0.000110690 -0.000242814 32 6 0.000116160 -0.000019090 -0.000153467 33 6 0.000002689 -0.000127114 0.000309026 34 1 0.000021426 -0.000031041 0.000055662 35 6 -0.000226923 0.000132423 -0.000124099 36 6 0.000309707 0.000045670 -0.000132191 37 1 0.000049187 0.000018933 -0.000030921 38 6 0.000037047 -0.000118874 0.000196604 39 6 -0.000157302 -0.000100494 0.000177393 40 1 0.000002459 0.000106464 -0.000009136 41 6 0.000183520 -0.000076784 0.000010684 42 1 -0.000046633 -0.000079081 -0.000025909 43 6 0.000015111 0.000101805 -0.000168175 44 1 0.000010241 0.000012540 0.000071584 45 6 0.000110417 -0.000382609 0.000181102 46 6 -0.000307692 -0.000136549 -0.000390596 47 6 0.000191443 0.000320196 0.000137050 48 1 0.000058698 0.000045431 0.000022463 49 6 0.000234386 -0.000189809 0.000059376 50 6 -0.000044892 0.000139748 -0.000325497 51 1 -0.000067483 0.000027435 -0.000074464 52 6 -0.000099129 0.000196741 0.000031403 53 6 -0.000072739 -0.000059927 0.000274605 54 1 0.000160751 -0.000052664 -0.000079905 55 6 -0.000002236 0.000238978 0.000121899 56 1 -0.000032566 0.000005092 0.000057553 57 6 0.000053886 0.000003606 -0.000135803 58 1 -0.000402154 -0.000161318 0.000152731 59 14 -0.000012065 -0.000147353 0.000079989 60 1 -0.000057027 -0.000029592 -0.000119308 61 1 0.000096652 -0.000058465 0.000029922 62 1 0.000097341 -0.000049511 -0.000048879 63 1 -0.000117399 -0.000036996 0.000002203 64 1 -0.000008611 0.000013286 0.000123617 65 1 0.000031605 0.000094335 -0.000020506 66 1 -0.000012129 -0.000062231 -0.000042902 67 1 0.000069733 -0.000009564 0.000110672 68 1 0.000001723 0.000119409 0.000072249 69 1 -0.000069773 -0.000097328 0.000031669 70 1 0.000055239 0.000010221 0.000124006 71 1 0.000031210 -0.000021018 -0.000057565 72 1 0.000006750 0.000062333 -0.000108404 73 1 0.000098375 -0.000213541 -0.000061950 74 1 0.000001900 0.000115516 -0.000119993 75 1 0.000035665 -0.000080625 0.000054002 76 1 -0.000004091 0.000118747 0.000076189 77 1 -0.000038605 -0.000026972 0.000161578 78 1 0.000005493 -0.000041592 0.000063144 79 1 -0.000071384 -0.000047394 -0.000098070 80 1 -0.000101593 -0.000046343 0.000062234 81 1 0.000114454 -0.000034047 0.000015889 82 1 0.000011788 0.000002804 -0.000113768 83 1 -0.000043819 0.000097930 0.000008963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458836 RMS 0.000145864 Leave Link 716 at Mon Jul 4 15:19:38 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000921497 RMS 0.000157618 Search for a local minimum. Step number 30 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15762D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 1.87D-05 DEPred=-2.68D-05 R=-6.96D-01 Trust test=-6.96D-01 RLast= 2.18D-01 DXMaxT set to 1.04D-01 ITU= -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00003 0.00024 0.00276 0.00461 0.00473 Eigenvalues --- 0.00481 0.00491 0.00492 0.00505 0.00508 Eigenvalues --- 0.00514 0.00545 0.00664 0.01059 0.01206 Eigenvalues --- 0.01251 0.01277 0.01302 0.01325 0.01342 Eigenvalues --- 0.01367 0.01372 0.01388 0.01418 0.01424 Eigenvalues --- 0.01461 0.01464 0.01505 0.01527 0.01557 Eigenvalues --- 0.01720 0.01785 0.01859 0.01917 0.01948 Eigenvalues --- 0.01950 0.01979 0.02029 0.02037 0.02039 Eigenvalues --- 0.02048 0.02049 0.02052 0.02058 0.02059 Eigenvalues --- 0.02073 0.02084 0.02105 0.02113 0.02299 Eigenvalues --- 0.02440 0.03027 0.03394 0.05789 0.06908 Eigenvalues --- 0.06958 0.06991 0.07002 0.07005 0.07017 Eigenvalues --- 0.07019 0.07035 0.07037 0.07061 0.07068 Eigenvalues --- 0.07081 0.07087 0.07093 0.07102 0.07111 Eigenvalues --- 0.07113 0.07114 0.07115 0.07124 0.07127 Eigenvalues --- 0.07140 0.07156 0.07460 0.10198 0.14405 Eigenvalues --- 0.15683 0.15752 0.15835 0.15971 0.15988 Eigenvalues --- 0.15992 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16026 0.16030 0.16039 0.16063 0.16073 Eigenvalues --- 0.16086 0.16226 0.16855 0.18223 0.19414 Eigenvalues --- 0.19665 0.20591 0.22348 0.22606 0.23341 Eigenvalues --- 0.23444 0.23457 0.23461 0.23486 0.23492 Eigenvalues --- 0.23497 0.23857 0.23880 0.23926 0.24002 Eigenvalues --- 0.24349 0.24505 0.24783 0.24818 0.24974 Eigenvalues --- 0.24990 0.24992 0.24993 0.24995 0.24996 Eigenvalues --- 0.25005 0.25012 0.25040 0.25081 0.25405 Eigenvalues --- 0.26257 0.28382 0.28955 0.29321 0.29836 Eigenvalues --- 0.30060 0.30149 0.30172 0.30259 0.30293 Eigenvalues --- 0.30351 0.30361 0.30393 0.30704 0.30939 Eigenvalues --- 0.31409 0.32298 0.33211 0.33218 0.33232 Eigenvalues --- 0.33241 0.33303 0.33317 0.33350 0.33352 Eigenvalues --- 0.33368 0.33395 0.33411 0.33418 0.33419 Eigenvalues --- 0.33423 0.33429 0.33438 0.33445 0.33458 Eigenvalues --- 0.33461 0.33464 0.33467 0.33487 0.33499 Eigenvalues --- 0.33505 0.33523 0.33536 0.33548 0.33595 Eigenvalues --- 0.33609 0.33619 0.33821 0.33857 0.34007 Eigenvalues --- 0.34175 0.34457 0.34463 0.34525 0.34541 Eigenvalues --- 0.34543 0.34559 0.34730 0.34732 0.35919 Eigenvalues --- 0.37795 0.38733 0.39345 0.39902 0.40115 Eigenvalues --- 0.40746 0.41489 0.42306 0.42727 0.42948 Eigenvalues --- 0.43091 0.43664 0.44186 0.44334 0.44393 Eigenvalues --- 0.44456 0.44833 0.45072 0.45169 0.45219 Eigenvalues --- 0.45264 0.45483 0.45508 0.45740 0.51923 Eigenvalues --- 0.56324 0.70976 2.27954 Eigenvalue 1 is 2.75D-05 Eigenvector: D7 D17 D8 D131 D133 1 0.21677 0.19777 0.19675 0.19354 0.18991 D132 D134 D18 D136 D135 1 0.18735 0.18650 0.18418 0.18288 0.18031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.10108695D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.67D-06 SmlDif= 1.00D-05 RMS Error= 0.5545166030D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.26162 0.48070 0.29338 -0.00938 -0.02631 Iteration 1 RMS(Cart)= 0.01973602 RMS(Int)= 0.00010764 Iteration 2 RMS(Cart)= 0.00014170 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000262 ITry= 1 IFail=0 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46632 0.00008 -0.00101 -0.00006 -0.00108 3.46524 R2 3.46684 -0.00023 -0.00192 0.00007 -0.00185 3.46499 R3 4.17549 -0.00046 -0.00363 0.00106 -0.00257 4.17292 R4 3.46617 0.00008 -0.00090 0.00001 -0.00089 3.46529 R5 3.46669 0.00001 -0.00180 0.00021 -0.00159 3.46511 R6 4.17558 -0.00038 -0.00331 0.00113 -0.00218 4.17340 R7 2.68388 0.00024 0.00054 0.00018 0.00072 2.68461 R8 2.68759 0.00036 0.00040 0.00010 0.00050 2.68809 R9 2.64610 0.00013 0.00039 -0.00002 0.00037 2.64647 R10 2.85751 0.00018 0.00119 -0.00006 0.00113 2.85864 R11 2.06085 0.00006 0.00019 0.00000 0.00020 2.06104 R12 2.64075 0.00014 0.00050 -0.00002 0.00049 2.64124 R13 2.64012 0.00011 0.00044 -0.00001 0.00044 2.64056 R14 2.85510 0.00018 0.00091 0.00005 0.00096 2.85606 R15 2.06077 0.00006 0.00020 -0.00000 0.00019 2.06097 R16 2.64467 0.00020 0.00043 0.00009 0.00052 2.64519 R17 2.86075 0.00015 0.00087 -0.00011 0.00076 2.86151 R18 2.07423 0.00011 0.00036 0.00003 0.00039 2.07462 R19 2.07544 0.00006 0.00028 0.00006 0.00035 2.07579 R20 2.07330 0.00013 0.00049 0.00008 0.00057 2.07387 R21 2.07996 0.00007 0.00034 0.00006 0.00040 2.08036 R22 2.07481 0.00010 0.00033 0.00010 0.00043 2.07524 R23 2.07348 0.00010 0.00047 0.00004 0.00051 2.07399 R24 2.07553 -0.00004 0.00037 -0.00009 0.00028 2.07581 R25 2.07220 0.00011 0.00047 0.00005 0.00052 2.07272 R26 2.07667 0.00011 0.00037 0.00009 0.00046 2.07713 R27 2.68299 -0.00001 0.00063 -0.00008 0.00056 2.68354 R28 2.67960 0.00043 0.00095 0.00024 0.00119 2.68079 R29 2.64334 0.00020 0.00060 0.00004 0.00063 2.64397 R30 2.85555 0.00046 0.00156 0.00016 0.00172 2.85727 R31 2.06162 0.00006 0.00022 0.00000 0.00023 2.06185 R32 2.64146 0.00004 0.00044 -0.00013 0.00031 2.64177 R33 2.63705 0.00041 0.00041 0.00016 0.00057 2.63763 R34 2.85354 0.00016 0.00096 0.00002 0.00098 2.85452 R35 2.05867 0.00010 0.00024 -0.00000 0.00024 2.05890 R36 2.64112 0.00032 0.00052 0.00002 0.00054 2.64167 R37 2.85331 0.00031 0.00074 0.00002 0.00076 2.85407 R38 2.07406 0.00016 0.00053 0.00016 0.00069 2.07475 R39 2.07260 0.00012 0.00054 0.00009 0.00063 2.07323 R40 2.06859 0.00024 0.00037 0.00002 0.00039 2.06897 R41 2.07629 0.00008 0.00069 -0.00012 0.00057 2.07686 R42 2.07266 0.00012 0.00036 0.00015 0.00051 2.07317 R43 2.07757 0.00006 0.00014 0.00010 0.00024 2.07780 R44 2.06796 0.00037 0.00093 0.00027 0.00119 2.06916 R45 2.07147 0.00012 0.00053 0.00004 0.00057 2.07205 R46 2.07796 0.00010 0.00033 0.00002 0.00036 2.07832 R47 2.68175 0.00030 0.00073 0.00021 0.00094 2.68269 R48 2.68978 0.00021 0.00021 0.00011 0.00032 2.69011 R49 2.64819 0.00012 0.00023 0.00003 0.00026 2.64845 R50 2.85744 0.00023 0.00125 -0.00008 0.00116 2.85860 R51 2.06066 0.00006 0.00021 0.00000 0.00021 2.06087 R52 2.63861 0.00017 0.00069 -0.00009 0.00061 2.63921 R53 2.64230 0.00010 0.00025 0.00002 0.00027 2.64258 R54 2.85507 0.00018 0.00092 0.00005 0.00097 2.85604 R55 2.06097 0.00006 0.00018 0.00001 0.00019 2.06116 R56 2.64265 0.00020 0.00059 0.00003 0.00062 2.64326 R57 2.86083 0.00015 0.00089 -0.00015 0.00074 2.86156 R58 2.07429 0.00008 0.00029 0.00009 0.00038 2.07467 R59 2.07542 0.00007 0.00031 0.00004 0.00035 2.07578 R60 2.07333 0.00013 0.00049 0.00009 0.00058 2.07391 R61 2.07990 0.00007 0.00035 0.00006 0.00041 2.08031 R62 2.07343 0.00011 0.00049 0.00005 0.00054 2.07397 R63 2.07480 0.00009 0.00031 0.00009 0.00040 2.07520 R64 2.07544 0.00002 0.00039 -0.00007 0.00032 2.07576 R65 2.07219 0.00011 0.00047 0.00005 0.00052 2.07272 R66 2.07663 0.00011 0.00040 0.00008 0.00048 2.07711 R67 2.68318 0.00010 0.00054 0.00002 0.00056 2.68375 R68 2.67969 0.00045 0.00091 0.00029 0.00120 2.68089 R69 2.64338 0.00020 0.00057 0.00004 0.00061 2.64400 R70 2.85577 0.00037 0.00144 0.00018 0.00162 2.85739 R71 2.06161 0.00007 0.00023 0.00001 0.00024 2.06185 R72 2.64144 -0.00001 0.00046 -0.00015 0.00030 2.64174 R73 2.63713 0.00032 0.00037 0.00012 0.00048 2.63762 R74 2.85360 0.00014 0.00094 0.00000 0.00094 2.85454 R75 2.05867 0.00010 0.00024 -0.00000 0.00024 2.05891 R76 2.64107 0.00032 0.00055 0.00001 0.00055 2.64163 R77 2.85348 0.00026 0.00066 0.00001 0.00067 2.85415 R78 2.07397 0.00018 0.00056 0.00018 0.00073 2.07470 R79 2.07260 0.00014 0.00054 0.00011 0.00065 2.07324 R80 2.06866 0.00011 0.00033 -0.00005 0.00028 2.06894 R81 2.07757 0.00006 0.00013 0.00010 0.00023 2.07781 R82 2.07267 0.00012 0.00036 0.00015 0.00050 2.07317 R83 2.07630 0.00007 0.00069 -0.00013 0.00057 2.07687 R84 2.06784 0.00044 0.00103 0.00027 0.00130 2.06914 R85 2.07143 0.00015 0.00055 0.00006 0.00061 2.07205 R86 2.07811 0.00005 0.00028 -0.00003 0.00025 2.07835 A1 1.88799 -0.00018 0.00229 -0.00125 0.00105 1.88904 A2 2.03443 -0.00067 -0.00208 0.00035 -0.00170 2.03273 A3 2.23036 0.00081 0.00489 -0.00096 0.00394 2.23430 A4 1.88794 0.00001 0.00239 -0.00061 0.00179 1.88973 A5 2.03411 -0.00086 -0.00251 0.00076 -0.00173 2.03238 A6 2.22947 0.00092 0.00539 -0.00111 0.00429 2.23376 A7 2.16742 -0.00029 -0.00125 -0.00017 -0.00142 2.16601 A8 2.03415 0.00046 0.00150 0.00018 0.00168 2.03582 A9 2.08134 -0.00017 -0.00030 0.00002 -0.00029 2.08105 A10 2.07666 0.00013 0.00032 0.00010 0.00041 2.07707 A11 2.15879 -0.00003 -0.00030 -0.00002 -0.00032 2.15847 A12 2.04749 -0.00010 -0.00005 -0.00007 -0.00013 2.04736 A13 2.06744 0.00006 0.00054 0.00008 0.00062 2.06806 A14 2.13829 -0.00009 -0.00072 -0.00016 -0.00089 2.13740 A15 2.07734 0.00003 0.00017 0.00009 0.00026 2.07760 A16 2.05529 0.00014 0.00110 0.00014 0.00124 2.05653 A17 2.11196 -0.00010 -0.00057 -0.00007 -0.00063 2.11133 A18 2.11582 -0.00004 -0.00053 -0.00008 -0.00061 2.11521 A19 2.08105 0.00005 0.00060 -0.00009 0.00051 2.08156 A20 2.13240 -0.00009 -0.00110 0.00006 -0.00105 2.13135 A21 2.06972 0.00004 0.00051 0.00003 0.00054 2.07026 A22 2.08233 0.00008 0.00071 -0.00015 0.00057 2.08290 A23 2.13986 0.00012 -0.00102 0.00025 -0.00076 2.13910 A24 2.06095 -0.00020 0.00029 -0.00010 0.00019 2.06114 A25 1.94854 -0.00016 -0.00072 -0.00018 -0.00091 1.94763 A26 1.94710 -0.00002 -0.00030 0.00006 -0.00025 1.94685 A27 1.92494 0.00001 -0.00028 0.00003 -0.00025 1.92469 A28 1.85759 0.00010 0.00072 0.00008 0.00080 1.85839 A29 1.89946 0.00005 0.00033 0.00000 0.00033 1.89979 A30 1.88358 0.00003 0.00034 0.00003 0.00037 1.88394 A31 1.93499 -0.00007 -0.00063 -0.00001 -0.00063 1.93436 A32 1.94049 -0.00003 -0.00036 0.00008 -0.00029 1.94020 A33 1.94133 -0.00002 -0.00027 0.00004 -0.00023 1.94110 A34 1.87197 0.00006 0.00087 -0.00011 0.00075 1.87273 A35 1.87756 0.00005 0.00024 0.00007 0.00031 1.87787 A36 1.89484 0.00002 0.00022 -0.00007 0.00015 1.89499 A37 1.94758 -0.00007 -0.00107 0.00005 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-3.12183 -0.00001 -0.00002 -0.00008 -0.00010 -3.12193 D125 -3.12171 -0.00001 0.00014 0.00041 0.00054 -3.12116 D126 0.03642 -0.00000 0.00036 0.00027 0.00063 0.03705 D127 3.13596 0.00001 -0.00008 -0.00017 -0.00026 3.13570 D128 -0.01215 0.00001 0.00017 -0.00015 0.00002 -0.01212 D129 -0.02213 -0.00000 -0.00031 -0.00004 -0.00034 -0.02247 D130 3.11296 0.00001 -0.00005 -0.00001 -0.00006 3.11289 D131 1.69930 -0.00002 -0.01290 0.00415 -0.00875 1.69055 D132 -0.38908 -0.00001 -0.01244 0.00401 -0.00843 -0.39750 D133 -2.50266 0.00000 -0.01232 0.00407 -0.00825 -2.51091 D134 -1.42523 -0.00002 -0.01268 0.00400 -0.00868 -1.43391 D135 2.76958 -0.00001 -0.01222 0.00387 -0.00836 2.76123 D136 0.65600 0.00000 -0.01211 0.00393 -0.00818 0.64782 D137 0.01180 0.00000 -0.00004 0.00004 0.00001 0.01181 D138 -3.13954 0.00000 -0.00081 0.00023 -0.00058 -3.14012 D139 -3.13626 0.00001 0.00022 0.00007 0.00029 -3.13597 D140 -0.00441 0.00001 -0.00055 0.00025 -0.00030 -0.00471 D141 1.18531 0.00002 0.00546 -0.00049 0.00497 1.19028 D142 -2.99298 0.00003 0.00561 -0.00030 0.00531 -2.98767 D143 -0.88842 0.00005 0.00623 -0.00052 0.00571 -0.88272 D144 -1.94621 0.00002 0.00625 -0.00068 0.00557 -1.94064 D145 0.15870 0.00003 0.00640 -0.00049 0.00591 0.16461 D146 2.26325 0.00005 0.00701 -0.00071 0.00630 2.26956 D147 3.09563 -0.00031 0.00102 -0.00265 -0.00163 3.09400 D148 -0.04172 -0.00027 0.00109 -0.00206 -0.00097 -0.04269 D149 0.00098 -0.00016 0.00031 -0.00145 -0.00114 -0.00016 D150 -3.13638 -0.00011 0.00038 -0.00086 -0.00048 -3.13685 D151 -3.10662 0.00034 -0.00053 0.00107 0.00054 -3.10608 D152 0.01352 0.00032 -0.00007 -0.00012 -0.00018 0.01334 D153 -0.00961 0.00018 0.00015 -0.00009 0.00005 -0.00955 D154 3.11053 0.00016 0.00061 -0.00128 -0.00067 3.10987 D155 3.13522 0.00006 -0.00056 0.00127 0.00071 3.13593 D156 0.00506 0.00004 -0.00018 0.00141 0.00123 0.00629 D157 -0.01038 0.00002 -0.00062 0.00071 0.00009 -0.01029 D158 -3.14054 -0.00000 -0.00024 0.00085 0.00061 -3.13993 D159 1.37627 0.00000 -0.00155 0.00494 0.00339 1.37966 D160 -2.80728 -0.00005 -0.00210 0.00433 0.00223 -2.80505 D161 -0.70039 -0.00008 -0.00235 0.00464 0.00229 -0.69811 D162 -1.76112 0.00004 -0.00149 0.00553 0.00404 -1.75708 D163 0.33852 -0.00000 -0.00203 0.00491 0.00288 0.34140 D164 2.44541 -0.00003 -0.00229 0.00522 0.00293 2.44834 D165 -0.00226 0.00006 -0.00042 0.00022 -0.00020 -0.00246 D166 3.12227 0.00001 0.00103 -0.00029 0.00074 3.12301 D167 -3.13232 0.00004 -0.00004 0.00036 0.00032 -3.13200 D168 -0.00779 -0.00001 0.00141 -0.00015 0.00126 -0.00653 D169 3.13224 -0.00008 -0.00092 0.00008 -0.00083 3.13141 D170 -0.00684 -0.00005 0.00091 -0.00185 -0.00094 -0.00778 D171 0.00785 -0.00003 -0.00237 0.00059 -0.00178 0.00607 D172 -3.13123 0.00001 -0.00055 -0.00134 -0.00189 -3.13311 D173 -1.21737 0.00004 0.04286 -0.02116 0.02169 -1.19568 D174 2.97266 0.00001 0.04177 -0.02093 0.02084 2.99350 D175 0.86365 0.00003 0.04322 -0.02136 0.02186 0.88551 D176 1.90655 -0.00001 0.04437 -0.02169 0.02268 1.92924 D177 -0.18660 -0.00003 0.04328 -0.02145 0.02183 -0.16477 D178 -2.29561 -0.00002 0.04473 -0.02189 0.02284 -2.27276 D179 0.01276 -0.00007 -0.00078 0.00179 0.00101 0.01377 D180 -3.10810 -0.00006 -0.00122 0.00294 0.00171 -3.10638 D181 -3.12633 -0.00004 0.00103 -0.00013 0.00091 -3.12543 D182 0.03599 -0.00003 0.00059 0.00102 0.00161 0.03760 D183 0.96876 0.00012 0.01223 0.00787 0.02009 0.98886 D184 3.06934 0.00009 0.01225 0.00817 0.02043 3.08977 D185 -1.10368 0.00008 0.01248 0.00821 0.02069 -1.08300 D186 -2.19416 0.00010 0.01269 0.00669 0.01938 -2.17478 D187 -0.09358 0.00007 0.01272 0.00700 0.01972 -0.07387 D188 2.01658 0.00006 0.01295 0.00703 0.01998 2.03655 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.106378 0.001800 NO RMS Displacement 0.019735 0.001200 NO Predicted change in Energy=-3.284313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 15:19:40 2016, MaxMem= 2147483648 cpu: 15.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.87D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661803 -0.900623 -0.521520 2 15 0 -1.663318 -0.899330 0.519165 3 6 0 3.356019 -1.525531 -0.202647 4 6 0 3.709427 -2.338088 0.907781 5 6 0 5.043888 -2.733813 1.062327 6 1 0 5.307980 -3.347869 1.924141 7 6 0 6.047448 -2.354513 0.166493 8 6 0 5.685500 -1.546903 -0.914835 9 1 0 6.450995 -1.232535 -1.625211 10 6 0 4.365572 -1.130240 -1.123508 11 6 0 2.726379 -2.783318 1.967845 12 1 0 2.030648 -1.977987 2.237398 13 6 0 7.472639 -2.822250 0.351603 14 1 0 7.611593 -3.830182 -0.068748 15 6 0 4.075077 -0.257095 -2.326074 16 1 0 3.805269 0.764739 -2.026575 17 6 0 1.697985 0.930090 -0.425396 18 6 0 2.456622 1.632517 0.548085 19 6 0 2.470759 3.031083 0.510997 20 1 0 3.051245 3.564440 1.265335 21 6 0 1.759228 3.761793 -0.445082 22 6 0 1.015705 3.053874 -1.390705 23 1 0 0.444957 3.601561 -2.139938 24 6 0 0.975988 1.656623 -1.406895 25 6 0 3.261515 0.946195 1.628483 26 1 0 4.215818 0.569301 1.237765 27 6 0 1.783353 5.272097 -0.432877 28 1 0 2.813685 5.651758 -0.386694 29 6 0 0.183291 0.966036 -2.491218 30 1 0 -0.558482 0.283292 -2.063956 31 6 0 -3.358074 -1.522565 0.199752 32 6 0 -3.712802 -2.330975 -0.911984 33 6 0 -5.048169 -2.728101 -1.064609 34 1 0 -5.313976 -3.340113 -1.927236 35 6 0 -6.049641 -2.352805 -0.166428 36 6 0 -5.686129 -1.547318 0.917338 37 1 0 -6.450001 -1.235336 1.630667 38 6 0 -4.367020 -1.130662 1.124369 39 6 0 -2.733349 -2.770424 -1.977742 40 1 0 -2.036806 -1.964432 -2.243286 41 6 0 -7.476268 -2.818580 -0.345242 42 1 0 -7.679705 -3.703946 0.276542 43 6 0 -4.073916 -0.261119 2.328948 44 1 0 -3.803319 0.761174 2.031836 45 6 0 -1.696727 0.931589 0.424747 46 6 0 -2.454512 1.636615 -0.547674 47 6 0 -2.466183 3.035165 -0.508699 48 1 0 -3.046117 3.570501 -1.262063 49 6 0 -1.753155 3.763445 0.448098 50 6 0 -1.010596 3.053037 1.392603 51 1 0 -0.438874 3.598778 2.142519 52 6 0 -0.973317 1.655720 1.407056 53 6 0 -3.261462 0.953557 -1.628692 54 1 0 -4.217485 0.580300 -1.238758 55 6 0 -1.775200 5.273810 0.438216 56 1 0 -1.243477 5.667840 -0.439833 57 6 0 -0.182322 0.962553 2.491032 58 1 0 0.558790 0.279230 2.063577 59 14 0 -0.001464 -2.257145 -0.002289 60 1 0 -1.293417 5.683544 1.334642 61 1 0 -2.805101 5.654939 0.394487 62 1 0 -4.950520 -0.210852 2.986278 63 1 0 -3.224653 -0.658189 2.902742 64 1 0 -7.676144 -3.092885 -1.388941 65 1 0 -8.189106 -2.038552 -0.046330 66 1 0 -2.118373 -3.614579 -1.637438 67 1 0 -3.270764 -3.086431 -2.880936 68 1 0 -0.341802 1.701271 -3.112488 69 1 0 0.843123 0.362402 -3.131380 70 1 0 1.303709 5.683878 -1.329513 71 1 0 1.250557 5.665446 0.444827 72 1 0 3.474924 1.648675 2.443726 73 1 0 2.729260 0.083065 2.041298 74 1 0 0.343407 1.696253 3.113576 75 1 0 -0.843517 0.359157 3.130039 76 1 0 -3.471663 1.657097 -2.443864 77 1 0 -2.732404 0.088432 -2.041394 78 1 0 2.110500 -3.623531 1.619494 79 1 0 3.260705 -3.107071 2.870099 80 1 0 4.952572 -0.206009 -2.982155 81 1 0 3.226077 -0.651666 -2.901994 82 1 0 7.738265 -2.872845 1.415963 83 1 0 8.179521 -2.151750 -0.153644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246547 0.0643498 0.0495688 Leave Link 202 at Mon Jul 4 15:19:41 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9973215321 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977868705 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7995346616 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 15:19:41 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0852364492 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1064 1079 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 15:30:11 2016, MaxMem= 2147483648 cpu: 4905.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 15:30:12 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000317 -0.000341 0.000292 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58308550126 Leave Link 401 at Mon Jul 4 15:30:27 2016, MaxMem= 2147483648 cpu: 121.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93080476607 DIIS: error= 6.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93080476607 IErMin= 1 ErrMin= 6.09D-04 ErrMax= 6.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 7.66D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=3.31D-03 OVMax= 5.20D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.94D-05 CP: 1.00D+00 E= -2369.93206653503 Delta-E= -0.001261768960 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93206653503 IErMin= 2 ErrMin= 6.19D-05 ErrMax= 6.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 7.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-02 0.994D+00 Coeff: 0.557D-02 0.994D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=8.58D-04 DE=-1.26D-03 OVMax= 2.05D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93221228439 Delta-E= -0.000145749358 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93221228439 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-05 BMatP= 4.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=8.58D-04 DE=-1.46D-04 OVMax= 5.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.25D-05 CP: 1.00D+00 E= -2369.93186399383 Delta-E= 0.000348290557 Rises=F Damp=F DIIS: error= 6.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93221228439 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 4.43D-05 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: 0.748D+00 0.252D+00 Coeff-En: 0.830D+00 0.170D+00 Coeff: 0.807D+00 0.193D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.45D-03 DE= 3.48D-04 OVMax= 4.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 8.39D-01 E= -2369.93225097338 Delta-E= -0.000386979546 Rises=F Damp=F DIIS: error= 9.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93225097338 IErMin= 3 ErrMin= 9.94D-05 ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 4.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D+00-0.903D-03 0.661D+00 Coeff: 0.340D+00-0.903D-03 0.661D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=5.67D-04 DE=-3.87D-04 OVMax= 1.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 8.11D-01 1.24D+00 E= -2369.93226265684 Delta-E= -0.000011683458 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93226265684 IErMin= 4 ErrMin= 5.53D-05 ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-01-0.815D-01 0.524D+00 0.524D+00 Coeff: 0.327D-01-0.815D-01 0.524D+00 0.524D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.29D-04 DE=-1.17D-05 OVMax= 5.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 8.18D-01 1.27D+00 7.02D-01 E= -2369.93226548372 Delta-E= -0.000002826881 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93226548372 IErMin= 5 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02-0.592D-01 0.325D+00 0.382D+00 0.358D+00 Coeff: -0.576D-02-0.592D-01 0.325D+00 0.382D+00 0.358D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=7.28D-05 DE=-2.83D-06 OVMax= 2.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 8.21D-01 1.27D+00 6.65D-01 4.76D-01 E= -2369.93226607907 Delta-E= -0.000000595355 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93226607907 IErMin= 6 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 5.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-02-0.340D-01 0.181D+00 0.219D+00 0.249D+00 0.391D+00 Coeff: -0.665D-02-0.340D-01 0.181D+00 0.219D+00 0.249D+00 0.391D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.97D-05 DE=-5.95D-07 OVMax= 9.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 8.21D-01 1.27D+00 6.62D-01 5.04D-01 CP: 6.34D-01 E= -2369.93226612138 Delta-E= -0.000000042310 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93226612138 IErMin= 7 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02-0.175D-01 0.923D-01 0.113D+00 0.134D+00 0.268D+00 Coeff-Com: 0.414D+00 Coeff: -0.383D-02-0.175D-01 0.923D-01 0.113D+00 0.134D+00 0.268D+00 Coeff: 0.414D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=1.25D-05 DE=-4.23D-08 OVMax= 4.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 1.00D+00 8.21D-01 1.27D+00 6.64D-01 5.02D-01 CP: 6.86D-01 7.47D-01 E= -2369.93226612395 Delta-E= -0.000000002568 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93226612395 IErMin= 8 ErrMin= 9.17D-07 ErrMax= 9.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02-0.675D-02 0.357D-01 0.436D-01 0.543D-01 0.136D+00 Coeff-Com: 0.353D+00 0.385D+00 Coeff: -0.164D-02-0.675D-02 0.357D-01 0.436D-01 0.543D-01 0.136D+00 Coeff: 0.353D+00 0.385D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=5.43D-06 DE=-2.57D-09 OVMax= 2.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 8.21D-01 1.27D+00 6.64D-01 5.02D-01 CP: 6.82D-01 8.05D-01 5.13D-01 E= -2369.93226612533 Delta-E= -0.000000001379 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93226612533 IErMin= 9 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03-0.204D-02 0.108D-01 0.131D-01 0.175D-01 0.567D-01 Coeff-Com: 0.195D+00 0.288D+00 0.422D+00 Coeff: -0.551D-03-0.204D-02 0.108D-01 0.131D-01 0.175D-01 0.567D-01 Coeff: 0.195D+00 0.288D+00 0.422D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.31D-06 DE=-1.38D-09 OVMax= 5.22D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.38D-09 CP: 1.00D+00 8.21D-01 1.27D+00 6.64D-01 5.03D-01 CP: 6.83D-01 8.01D-01 5.70D-01 6.13D-01 E= -2369.93226612543 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93226612543 IErMin=10 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03-0.572D-03 0.300D-02 0.354D-02 0.521D-02 0.219D-01 Coeff-Com: 0.898D-01 0.155D+00 0.314D+00 0.408D+00 Coeff: -0.170D-03-0.572D-03 0.300D-02 0.354D-02 0.521D-02 0.219D-01 Coeff: 0.898D-01 0.155D+00 0.314D+00 0.408D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=3.96D-07 DE=-9.55D-11 OVMax= 1.62D-06 SCF Done: E(RB97D) = -2369.93226613 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0032 KE= 2.362476601433D+03 PE=-1.603912800145D+04 EE= 6.066919599229D+03 Leave Link 502 at Mon Jul 4 15:35:09 2016, MaxMem= 2147483648 cpu: 2224.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 15:35:10 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 15:35:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 15:36:11 2016, MaxMem= 2147483648 cpu: 482.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.65830008D-03 8.59719318D-01 8.56642492D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000220249 0.000244680 -0.000003050 2 15 -0.000254749 0.000273760 -0.000007017 3 6 -0.000023651 -0.000216703 0.000072119 4 6 -0.000028101 0.000022510 0.000044494 5 6 0.000044485 0.000096927 0.000040881 6 1 0.000003951 0.000022988 0.000026486 7 6 -0.000066831 0.000003220 0.000000694 8 6 0.000080581 -0.000037791 -0.000070460 9 1 0.000026573 -0.000009476 -0.000018247 10 6 -0.000016979 -0.000086907 -0.000059477 11 6 -0.000009906 -0.000063238 -0.000033712 12 1 -0.000024765 -0.000042882 -0.000003607 13 6 -0.000047428 -0.000026001 -0.000022137 14 1 0.000004413 0.000055610 -0.000031190 15 6 -0.000012750 -0.000005917 0.000043330 16 1 -0.000034509 -0.000033649 0.000034761 17 6 -0.000040162 0.000051594 -0.000058422 18 6 0.000118543 -0.000042860 0.000055752 19 6 0.000050923 -0.000006166 0.000060825 20 1 -0.000004256 -0.000006090 0.000049444 21 6 -0.000030592 0.000098825 -0.000055432 22 6 -0.000061744 -0.000090285 -0.000044187 23 1 -0.000016006 -0.000010742 0.000022062 24 6 0.000056831 0.000009607 0.000022852 25 6 -0.000068785 0.000055435 -0.000088892 26 1 0.000044042 -0.000007567 -0.000066920 27 6 0.000023787 0.000082823 -0.000015162 28 1 0.000065749 -0.000034052 -0.000014501 29 6 -0.000017817 -0.000005355 0.000015329 30 1 0.000028216 -0.000018179 0.000006323 31 6 0.000034152 -0.000189574 0.000032414 32 6 0.000078889 0.000056989 -0.000025917 33 6 -0.000055697 0.000048678 -0.000078167 34 1 -0.000005729 0.000010712 -0.000031824 35 6 0.000074443 0.000000861 -0.000035296 36 6 -0.000058578 0.000005181 0.000088111 37 1 -0.000023495 -0.000000153 0.000024889 38 6 -0.000006851 -0.000083479 0.000104836 39 6 -0.000076127 -0.000056980 0.000008726 40 1 -0.000000438 -0.000109472 0.000003459 41 6 0.000050655 -0.000010397 0.000012909 42 1 -0.000016397 0.000049016 0.000045522 43 6 -0.000002439 -0.000022183 -0.000052305 44 1 0.000010605 -0.000023972 -0.000013925 45 6 0.000127818 0.000065567 0.000033192 46 6 -0.000122985 -0.000062401 -0.000100539 47 6 -0.000049741 -0.000015242 -0.000049928 48 1 0.000000708 -0.000020067 -0.000040467 49 6 0.000038603 0.000109135 0.000005216 50 6 0.000056025 -0.000057211 0.000069613 51 1 0.000016860 -0.000016702 -0.000011306 52 6 -0.000017871 -0.000010956 -0.000037661 53 6 -0.000012736 0.000023026 0.000054997 54 1 -0.000026453 -0.000007014 0.000029249 55 6 -0.000028488 0.000081556 -0.000005162 56 1 -0.000018346 -0.000013915 0.000011364 57 6 0.000014689 -0.000008544 -0.000006378 58 1 -0.000009803 -0.000016079 0.000008783 59 14 0.000098656 -0.000114224 0.000063903 60 1 0.000038933 -0.000021513 0.000042080 61 1 -0.000066571 -0.000023831 0.000023958 62 1 -0.000057761 0.000019360 0.000032594 63 1 0.000037349 0.000038874 0.000037707 64 1 -0.000008183 0.000009935 -0.000051166 65 1 -0.000045978 -0.000045427 0.000021627 66 1 0.000007860 0.000060342 0.000027022 67 1 -0.000035217 0.000016476 -0.000065919 68 1 -0.000032837 -0.000024873 -0.000014356 69 1 0.000062979 0.000011922 -0.000039257 70 1 -0.000038561 -0.000032267 -0.000033827 71 1 0.000017463 -0.000013038 -0.000006532 72 1 0.000017280 -0.000031243 0.000062544 73 1 -0.000038022 0.000028324 -0.000010578 74 1 0.000029027 -0.000016271 0.000020346 75 1 -0.000070443 0.000035618 0.000043708 76 1 -0.000009703 -0.000055967 -0.000051588 77 1 0.000032364 0.000092314 0.000006481 78 1 -0.000031663 0.000045686 -0.000050978 79 1 0.000030229 0.000026777 0.000051035 80 1 0.000056941 -0.000009552 -0.000033903 81 1 -0.000031586 0.000036810 -0.000048408 82 1 0.000018571 0.000005438 0.000056722 83 1 0.000038287 -0.000040170 -0.000030561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273760 RMS 0.000058054 Leave Link 716 at Mon Jul 4 15:36:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001604300 RMS 0.000109312 Search for a local minimum. Step number 31 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10931D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -2.71D-05 DEPred=-3.28D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.7439D-01 3.4600D-01 Trust test= 8.26D-01 RLast= 1.15D-01 DXMaxT set to 1.74D-01 ITU= 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00183 0.00238 0.00461 0.00472 Eigenvalues --- 0.00476 0.00488 0.00491 0.00505 0.00507 Eigenvalues --- 0.00514 0.00539 0.00852 0.01085 0.01210 Eigenvalues --- 0.01233 0.01277 0.01300 0.01325 0.01340 Eigenvalues --- 0.01367 0.01389 0.01390 0.01412 0.01425 Eigenvalues --- 0.01459 0.01492 0.01511 0.01524 0.01599 Eigenvalues --- 0.01713 0.01764 0.01840 0.01933 0.01946 Eigenvalues --- 0.01950 0.01988 0.02003 0.02037 0.02039 Eigenvalues --- 0.02047 0.02049 0.02050 0.02053 0.02058 Eigenvalues --- 0.02059 0.02077 0.02084 0.02133 0.02364 Eigenvalues --- 0.02794 0.03227 0.03398 0.06068 0.06926 Eigenvalues --- 0.06978 0.07004 0.07009 0.07020 0.07025 Eigenvalues --- 0.07029 0.07040 0.07043 0.07067 0.07071 Eigenvalues --- 0.07083 0.07091 0.07101 0.07102 0.07114 Eigenvalues --- 0.07116 0.07119 0.07120 0.07131 0.07145 Eigenvalues --- 0.07153 0.07165 0.07583 0.09596 0.14257 Eigenvalues --- 0.15661 0.15761 0.15897 0.15961 0.15974 Eigenvalues --- 0.15985 0.15992 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16014 Eigenvalues --- 0.16028 0.16031 0.16037 0.16054 0.16084 Eigenvalues --- 0.16100 0.16194 0.16556 0.18677 0.19450 Eigenvalues --- 0.19870 0.20970 0.21856 0.22623 0.23194 Eigenvalues --- 0.23442 0.23459 0.23471 0.23487 0.23493 Eigenvalues --- 0.23499 0.23559 0.23870 0.23952 0.24008 Eigenvalues --- 0.24414 0.24571 0.24805 0.24915 0.24968 Eigenvalues --- 0.24987 0.24989 0.24993 0.24993 0.24995 Eigenvalues --- 0.24997 0.25027 0.25041 0.25104 0.25435 Eigenvalues --- 0.27100 0.28433 0.29247 0.29398 0.29828 Eigenvalues --- 0.30064 0.30135 0.30194 0.30285 0.30293 Eigenvalues --- 0.30368 0.30391 0.30556 0.30896 0.31293 Eigenvalues --- 0.31392 0.32455 0.33205 0.33211 0.33234 Eigenvalues --- 0.33241 0.33304 0.33319 0.33348 0.33350 Eigenvalues --- 0.33368 0.33407 0.33412 0.33419 0.33420 Eigenvalues --- 0.33423 0.33430 0.33449 0.33454 0.33460 Eigenvalues --- 0.33463 0.33465 0.33467 0.33488 0.33499 Eigenvalues --- 0.33511 0.33524 0.33552 0.33597 0.33608 Eigenvalues --- 0.33614 0.33680 0.33819 0.33856 0.33952 Eigenvalues --- 0.34129 0.34447 0.34463 0.34517 0.34536 Eigenvalues --- 0.34541 0.34557 0.34719 0.34732 0.35813 Eigenvalues --- 0.37842 0.38803 0.39767 0.40058 0.40398 Eigenvalues --- 0.40929 0.41448 0.42308 0.42641 0.42953 Eigenvalues --- 0.43046 0.43600 0.44185 0.44307 0.44395 Eigenvalues --- 0.44557 0.44834 0.44992 0.45129 0.45172 Eigenvalues --- 0.45218 0.45401 0.45511 0.45676 0.53041 Eigenvalues --- 0.56079 0.77369 2.12192 Eigenvalue 1 is 4.34D-07 Eigenvector: D175 D173 D178 D174 D176 1 0.26370 0.26363 0.25817 0.25816 0.25810 D92 D94 D89 D91 D177 1 0.25356 0.25354 0.25318 0.25316 0.25263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.26764183D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.77D-05 SmlDif= 1.00D-05 RMS Error= 0.4517017749D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.43359 0.11419 0.23070 0.42685 -0.20534 Iteration 1 RMS(Cart)= 0.00748007 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 ITry= 1 IFail=0 DXMaxC= 3.64D-02 DCOld= 1.00D+10 DXMaxT= 1.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46524 0.00010 0.00001 0.00086 0.00088 3.46612 R2 3.46499 0.00005 -0.00021 0.00042 0.00020 3.46519 R3 4.17292 -0.00025 -0.00064 0.00006 -0.00058 4.17234 R4 3.46529 -0.00000 -0.00000 0.00078 0.00077 3.46606 R5 3.46511 0.00005 -0.00026 0.00045 0.00019 3.46530 R6 4.17340 -0.00029 -0.00064 -0.00007 -0.00071 4.17269 R7 2.68461 -0.00002 -0.00016 -0.00006 -0.00023 2.68438 R8 2.68809 -0.00006 -0.00012 -0.00011 -0.00022 2.68786 R9 2.64647 -0.00005 -0.00006 -0.00008 -0.00013 2.64634 R10 2.85864 0.00000 -0.00003 -0.00011 -0.00015 2.85850 R11 2.06104 -0.00004 -0.00003 -0.00014 -0.00017 2.06088 R12 2.64124 -0.00008 -0.00003 -0.00030 -0.00033 2.64091 R13 2.64056 -0.00011 -0.00005 -0.00024 -0.00030 2.64026 R14 2.85606 -0.00001 -0.00014 -0.00012 -0.00026 2.85580 R15 2.06097 -0.00003 -0.00001 -0.00012 -0.00013 2.06084 R16 2.64519 -0.00007 -0.00011 -0.00021 -0.00032 2.64486 R17 2.86151 -0.00000 -0.00001 -0.00011 -0.00011 2.86139 R18 2.07462 -0.00005 -0.00008 -0.00023 -0.00031 2.07431 R19 2.07579 -0.00007 -0.00010 -0.00023 -0.00033 2.07546 R20 2.07387 -0.00007 -0.00012 -0.00024 -0.00036 2.07351 R21 2.08036 -0.00006 -0.00010 -0.00021 -0.00031 2.08005 R22 2.07524 -0.00006 -0.00013 -0.00025 -0.00038 2.07486 R23 2.07399 -0.00006 -0.00009 -0.00022 -0.00030 2.07369 R24 2.07581 -0.00005 0.00001 -0.00028 -0.00027 2.07554 R25 2.07272 -0.00007 -0.00010 -0.00026 -0.00036 2.07236 R26 2.07713 -0.00006 -0.00013 -0.00021 -0.00034 2.07679 R27 2.68354 0.00001 -0.00000 -0.00035 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0.00183 0.00318 -0.03977 D65 -0.00028 -0.00000 0.00075 0.00179 0.00254 0.00226 D66 -3.13733 -0.00004 -0.00014 0.00379 0.00365 -3.13368 D67 -3.10608 -0.00009 -0.00125 0.00194 0.00068 -3.10540 D68 0.01403 -0.00005 -0.00026 0.00205 0.00180 0.01583 D69 -0.00936 0.00002 0.00018 0.00008 0.00026 -0.00910 D70 3.11075 0.00006 0.00118 0.00019 0.00137 3.11212 D71 3.13575 -0.00001 -0.00100 -0.00007 -0.00107 3.13467 D72 0.00631 0.00001 -0.00084 -0.00125 -0.00210 0.00422 D73 -0.01014 0.00002 -0.00016 -0.00196 -0.00212 -0.01226 D74 -3.13957 0.00004 -0.00001 -0.00314 -0.00315 3.14047 D75 1.37726 0.00002 -0.00186 0.00008 -0.00178 1.37547 D76 -2.80734 0.00002 -0.00181 0.00036 -0.00146 -2.80880 D77 -0.70046 0.00000 -0.00186 0.00031 -0.00155 -0.70200 D78 -1.75983 -0.00001 -0.00273 0.00205 -0.00068 -1.76051 D79 0.33875 -0.00001 -0.00269 0.00233 -0.00035 0.33840 D80 2.44564 -0.00003 -0.00273 0.00229 -0.00044 2.44519 D81 -0.00245 -0.00003 -0.00001 -0.00117 -0.00119 -0.00364 D82 3.12253 -0.00006 0.00022 -0.00321 -0.00299 3.11954 D83 -3.13179 -0.00001 0.00015 -0.00237 -0.00222 -3.13401 D84 -0.00680 -0.00004 0.00038 -0.00441 -0.00403 -0.01083 D85 3.13118 -0.00000 -0.00024 0.00097 0.00073 3.13191 D86 -0.00771 0.00005 0.00099 0.00314 0.00414 -0.00358 D87 0.00634 0.00003 -0.00047 0.00304 0.00257 0.00891 D88 -3.13256 0.00008 0.00076 0.00522 0.00597 -3.12658 D89 0.88421 -0.00001 0.01719 -0.01218 0.00502 0.88923 D90 2.99228 0.00000 0.01678 -0.01161 0.00517 2.99745 D91 -1.19697 0.00000 0.01712 -0.01199 0.00513 -1.19184 D92 -2.27457 -0.00004 0.01743 -0.01430 0.00313 -2.27143 D93 -0.16650 -0.00003 0.01701 -0.01373 0.00329 -0.16321 D94 1.92743 -0.00003 0.01736 -0.01411 0.00324 1.93068 D95 0.01361 -0.00004 -0.00107 -0.00262 -0.00369 0.00991 D96 -3.10721 -0.00008 -0.00204 -0.00271 -0.00476 -3.11197 D97 -3.12530 0.00001 0.00014 -0.00046 -0.00031 -3.12562 D98 0.03706 -0.00003 -0.00082 -0.00055 -0.00138 0.03568 D99 0.98789 -0.00000 -0.00193 0.00645 0.00452 0.99241 D100 3.08879 -0.00001 -0.00196 0.00597 0.00401 3.09281 D101 -1.08384 -0.00001 -0.00202 0.00662 0.00460 -1.07924 D102 -2.17505 0.00003 -0.00094 0.00656 0.00561 -2.16944 D103 -0.07415 0.00003 -0.00097 0.00608 0.00511 -0.06904 D104 2.03640 0.00003 -0.00103 0.00672 0.00570 2.04209 D105 -3.12170 0.00003 0.00069 0.00061 0.00130 -3.12040 D106 -0.00761 0.00007 0.00151 0.00114 0.00265 -0.00496 D107 -0.00632 0.00003 0.00032 0.00046 0.00078 -0.00554 D108 3.10777 0.00008 0.00114 0.00099 0.00213 3.10990 D109 3.11504 -0.00003 -0.00056 -0.00057 -0.00113 3.11391 D110 -0.01575 -0.00001 -0.00051 -0.00064 -0.00115 -0.01690 D111 -0.00228 -0.00003 -0.00021 -0.00044 -0.00065 -0.00293 D112 -3.13307 -0.00002 -0.00016 -0.00052 -0.00068 -3.13374 D113 3.13031 0.00000 0.00006 0.00005 0.00010 3.13041 D114 0.00602 -0.00002 -0.00018 -0.00020 -0.00038 0.00564 D115 0.01444 -0.00004 -0.00071 -0.00046 -0.00117 0.01326 D116 -3.10985 -0.00006 -0.00095 -0.00071 -0.00166 -3.11151 D117 -0.69980 0.00000 0.00092 0.00216 0.00308 -0.69672 D118 1.37696 -0.00002 0.00080 0.00227 0.00307 1.38003 D119 -2.81327 -0.00002 0.00071 0.00213 0.00284 -2.81043 D120 2.41474 0.00004 0.00173 0.00269 0.00442 2.41915 D121 -1.79169 0.00003 0.00161 0.00279 0.00440 -1.78729 D122 0.30126 0.00002 0.00151 0.00266 0.00417 0.30544 D123 0.00305 -0.00001 -0.00007 -0.00008 -0.00015 0.00290 D124 -3.12193 0.00000 0.00004 0.00030 0.00034 -3.12159 D125 -3.12116 -0.00003 -0.00031 -0.00033 -0.00063 -3.12180 D126 0.03705 -0.00002 -0.00020 0.00005 -0.00015 0.03690 D127 3.13570 0.00001 0.00016 0.00005 0.00020 3.13590 D128 -0.01212 0.00001 0.00018 0.00009 0.00028 -0.01184 D129 -0.02247 -0.00000 0.00005 -0.00033 -0.00029 -0.02276 D130 3.11289 0.00000 0.00007 -0.00029 -0.00021 3.11268 D131 1.69055 -0.00002 -0.00423 -0.00616 -0.01039 1.68016 D132 -0.39750 -0.00001 -0.00407 -0.00593 -0.01001 -0.40751 D133 -2.51091 -0.00001 -0.00415 -0.00602 -0.01018 -2.52109 D134 -1.43391 -0.00001 -0.00411 -0.00576 -0.00987 -1.44378 D135 2.76123 -0.00000 -0.00396 -0.00553 -0.00949 2.75174 D136 0.64782 -0.00000 -0.00404 -0.00563 -0.00966 0.63816 D137 0.01181 0.00001 -0.00004 0.00017 0.00013 0.01193 D138 -3.14012 -0.00001 -0.00009 0.00024 0.00015 -3.13997 D139 -3.13597 0.00001 -0.00002 0.00022 0.00020 -3.13577 D140 -0.00471 -0.00000 -0.00006 0.00029 0.00023 -0.00448 D141 1.19028 -0.00001 0.00132 0.00017 0.00149 1.19177 D142 -2.98767 -0.00001 0.00120 0.00020 0.00140 -2.98627 D143 -0.88272 0.00000 0.00141 0.00014 0.00155 -0.88117 D144 -1.94064 0.00001 0.00137 0.00009 0.00146 -1.93917 D145 0.16461 0.00001 0.00124 0.00013 0.00137 0.16598 D146 2.26956 0.00002 0.00145 0.00006 0.00152 2.27107 D147 3.09400 0.00008 0.00205 -0.00067 0.00138 3.09538 D148 -0.04269 0.00004 0.00193 -0.00052 0.00141 -0.04129 D149 -0.00016 -0.00001 0.00140 0.00021 0.00161 0.00145 D150 -3.13685 -0.00004 0.00128 0.00036 0.00164 -3.13521 D151 -3.10608 -0.00007 -0.00091 0.00199 0.00107 -3.10501 D152 0.01334 -0.00003 -0.00033 0.00370 0.00337 0.01670 D153 -0.00955 0.00002 -0.00027 0.00113 0.00085 -0.00870 D154 3.10987 0.00006 0.00031 0.00284 0.00315 3.11301 D155 3.13593 -0.00002 -0.00085 -0.00066 -0.00151 3.13441 D156 0.00629 0.00002 -0.00120 -0.00030 -0.00151 0.00478 D157 -0.01029 0.00002 -0.00074 -0.00080 -0.00155 -0.01183 D158 -3.13993 0.00005 -0.00110 -0.00045 -0.00154 -3.14147 D159 1.37966 0.00000 -0.00229 -0.00225 -0.00454 1.37513 D160 -2.80505 0.00000 -0.00208 -0.00231 -0.00438 -2.80943 D161 -0.69811 -0.00003 -0.00221 -0.00222 -0.00443 -0.70254 D162 -1.75708 -0.00003 -0.00240 -0.00210 -0.00450 -1.76158 D163 0.34140 -0.00003 -0.00219 -0.00216 -0.00435 0.33705 D164 2.44834 -0.00006 -0.00233 -0.00207 -0.00440 2.44394 D165 -0.00246 -0.00004 -0.00014 -0.00094 -0.00108 -0.00354 D166 3.12301 -0.00007 0.00068 -0.00468 -0.00399 3.11902 D167 -3.13200 -0.00001 -0.00050 -0.00058 -0.00108 -3.13308 D168 -0.00653 -0.00004 0.00033 -0.00432 -0.00399 -0.01052 D169 3.13141 -0.00000 0.00020 -0.00025 -0.00005 3.13135 D170 -0.00778 0.00005 0.00133 0.00234 0.00367 -0.00410 D171 0.00607 0.00003 -0.00063 0.00353 0.00290 0.00897 D172 -3.13311 0.00008 0.00050 0.00613 0.00663 -3.12648 D173 -1.19568 0.00000 0.01709 -0.01082 0.00627 -1.18941 D174 2.99350 0.00000 0.01676 -0.01050 0.00626 2.99976 D175 0.88551 -0.00001 0.01716 -0.01099 0.00618 0.89168 D176 1.92924 -0.00003 0.01794 -0.01470 0.00324 1.93248 D177 -0.16477 -0.00003 0.01762 -0.01438 0.00323 -0.16154 D178 -2.27276 -0.00004 0.01801 -0.01487 0.00314 -2.26962 D179 0.01377 -0.00004 -0.00112 -0.00246 -0.00358 0.01019 D180 -3.10638 -0.00008 -0.00169 -0.00409 -0.00579 -3.11217 D181 -3.12543 0.00001 -0.00000 0.00012 0.00012 -3.12531 D182 0.03760 -0.00003 -0.00057 -0.00152 -0.00209 0.03552 D183 0.98886 -0.00002 -0.00182 0.00503 0.00321 0.99206 D184 3.08977 -0.00002 -0.00198 0.00473 0.00275 3.09252 D185 -1.08300 -0.00001 -0.00200 0.00539 0.00339 -1.07960 D186 -2.17478 0.00003 -0.00124 0.00672 0.00548 -2.16930 D187 -0.07387 0.00003 -0.00139 0.00642 0.00502 -0.06884 D188 2.03655 0.00004 -0.00141 0.00708 0.00567 2.04222 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.036447 0.001800 NO RMS Displacement 0.007475 0.001200 NO Predicted change in Energy=-9.949168D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 15:36:14 2016, MaxMem= 2147483648 cpu: 16.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.35D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660488 -0.898344 -0.522339 2 15 0 -1.661283 -0.897166 0.523319 3 6 0 3.354383 -1.525587 -0.203678 4 6 0 3.707924 -2.337782 0.906817 5 6 0 5.042395 -2.733292 1.061182 6 1 0 5.306474 -3.346887 1.923216 7 6 0 6.046103 -2.355105 0.165312 8 6 0 5.683576 -1.548554 -0.916409 9 1 0 6.448701 -1.234833 -1.627364 10 6 0 4.363878 -1.131707 -1.125023 11 6 0 2.725794 -2.783535 1.967402 12 1 0 2.027643 -1.980031 2.235472 13 6 0 7.471131 -2.822869 0.350473 14 1 0 7.612093 -3.827545 -0.076524 15 6 0 4.073727 -0.259684 -2.328410 16 1 0 3.806912 0.763212 -2.030374 17 6 0 1.697440 0.932334 -0.423820 18 6 0 2.455183 1.633445 0.551030 19 6 0 2.467476 3.032008 0.516618 20 1 0 3.046465 3.564435 1.272617 21 6 0 1.757303 3.764187 -0.439096 22 6 0 1.017901 3.056976 -1.388469 23 1 0 0.448544 3.605201 -2.138294 24 6 0 0.977112 1.659796 -1.405629 25 6 0 3.262184 0.946198 1.629348 26 1 0 4.216311 0.570485 1.237548 27 6 0 1.777102 5.274355 -0.420485 28 1 0 2.806187 5.656917 -0.374079 29 6 0 0.184247 0.969841 -2.490023 30 1 0 -0.561520 0.291708 -2.062462 31 6 0 -3.354726 -1.524517 0.202650 32 6 0 -3.706401 -2.337288 -0.906768 33 6 0 -5.041111 -2.735511 -1.060897 34 1 0 -5.304360 -3.350972 -1.921754 35 6 0 -6.045205 -2.358002 -0.166704 36 6 0 -5.684271 -1.548862 0.914918 37 1 0 -6.449759 -1.234944 1.625546 38 6 0 -4.366014 -1.130628 1.123534 39 6 0 -2.724426 -2.782083 -1.967931 40 1 0 -2.024311 -1.979331 -2.233142 41 6 0 -7.470814 -2.825725 -0.347348 42 1 0 -7.671941 -3.715222 0.268978 43 6 0 -4.076544 -0.257168 2.326082 44 1 0 -3.807545 0.764805 2.026856 45 6 0 -1.697491 0.933551 0.424147 46 6 0 -2.454626 1.634620 -0.551118 47 6 0 -2.467216 3.033183 -0.516693 48 1 0 -3.045597 3.565495 -1.273249 49 6 0 -1.757327 3.765502 0.439106 50 6 0 -1.017832 3.058388 1.388454 51 1 0 -0.448253 3.606707 2.138043 52 6 0 -0.977186 1.661209 1.405870 53 6 0 -3.260040 0.947386 -1.630581 54 1 0 -4.214148 0.570660 -1.239596 55 6 0 -1.776864 5.275662 0.420142 56 1 0 -1.245893 5.663033 -0.461272 57 6 0 -0.183918 0.971628 2.490169 58 1 0 0.561813 0.293423 2.062719 59 14 0 -0.000603 -2.255465 0.000978 60 1 0 -1.293002 5.690007 1.313065 61 1 0 -2.806006 5.658320 0.375750 62 1 0 -4.954066 -0.206679 2.981848 63 1 0 -3.227495 -0.650655 2.902316 64 1 0 -7.670723 -3.094350 -1.392358 65 1 0 -8.185097 -2.049268 -0.043409 66 1 0 -2.113224 -3.627177 -1.623714 67 1 0 -3.259505 -3.098673 -2.872074 68 1 0 -0.336280 1.705584 -3.114267 69 1 0 0.842278 0.361330 -3.127099 70 1 0 1.295035 5.688607 -1.314425 71 1 0 1.244383 5.661915 0.459791 72 1 0 3.475796 1.647381 2.445330 73 1 0 2.731422 0.081897 2.041460 74 1 0 0.336679 1.707637 3.114067 75 1 0 -0.841773 0.363285 3.127536 76 1 0 -3.473730 1.649102 -2.446097 77 1 0 -2.728360 0.083911 -2.043122 78 1 0 2.112370 -3.626035 1.620798 79 1 0 3.260702 -3.104118 2.870214 80 1 0 4.950196 -0.211589 -2.985768 81 1 0 3.223037 -0.652705 -2.902551 82 1 0 7.734314 -2.880643 1.414865 83 1 0 8.178535 -2.148467 -0.148462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245483 0.0644153 0.0495770 Leave Link 202 at Mon Jul 4 15:36:14 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.4472683509 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978297294 Hartrees. Nuclear repulsion after empirical dispersion term = 5240.2494386215 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 15:36:14 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0839082566 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 15:45:44 2016, MaxMem= 2147483648 cpu: 4528.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 15:45:45 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000349 0.000115 -0.000242 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58385442433 Leave Link 401 at Mon Jul 4 15:46:00 2016, MaxMem= 2147483648 cpu: 121.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93189367712 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93189367712 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=3.28D-03 OVMax= 2.59D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 E= -2369.93204994605 Delta-E= -0.000156268927 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93204994605 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01 0.981D+00 Coeff: 0.186D-01 0.981D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=5.96D-04 DE=-1.56D-04 OVMax= 2.40D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93224451243 Delta-E= -0.000194566383 Rises=F Damp=F DIIS: error= 7.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93224451243 IErMin= 1 ErrMin= 7.71D-05 ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=5.96D-04 DE=-1.95D-04 OVMax= 5.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.86D-05 CP: 1.00D+00 E= -2369.93215893600 Delta-E= 0.000085576437 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93224451243 IErMin= 1 ErrMin= 7.71D-05 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: 0.706D+00 0.294D+00 Coeff-En: 0.793D+00 0.207D+00 Coeff: 0.759D+00 0.241D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=1.15D-03 DE= 8.56D-05 OVMax= 4.44D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.38D-06 CP: 1.00D+00 9.17D-01 E= -2369.93226769729 Delta-E= -0.000108761293 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93226769729 IErMin= 3 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D+00 0.382D-01 0.831D+00 Coeff: 0.131D+00 0.382D-01 0.831D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=2.15D-04 DE=-1.09D-04 OVMax= 7.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 9.32D-01 1.04D+00 E= -2369.93226495043 Delta-E= 0.000002746863 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93226769729 IErMin= 3 ErrMin= 2.49D-05 ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02-0.114D-01 0.675D+00 0.338D+00 Coeff: -0.172D-02-0.114D-01 0.675D+00 0.338D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=8.52D-05 DE= 2.75D-06 OVMax= 5.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 1.00D+00 9.38D-01 1.05D+00 4.11D-01 E= -2369.93226842389 Delta-E= -0.000003473469 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93226842389 IErMin= 5 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01-0.107D-01 0.435D+00 0.250D+00 0.337D+00 Coeff: -0.109D-01-0.107D-01 0.435D+00 0.250D+00 0.337D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=4.54D-05 DE=-3.47D-06 OVMax= 1.56D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 9.39D-01 1.05D+00 4.35D-01 6.04D-01 E= -2369.93226867265 Delta-E= -0.000000248752 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93226867265 IErMin= 6 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02-0.538D-02 0.209D+00 0.125D+00 0.216D+00 0.462D+00 Coeff: -0.618D-02-0.538D-02 0.209D+00 0.125D+00 0.216D+00 0.462D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=1.04D-05 DE=-2.49D-07 OVMax= 3.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.18D-08 CP: 1.00D+00 9.39D-01 1.05D+00 4.25D-01 6.08D-01 CP: 8.97D-01 E= -2369.93226868094 Delta-E= -0.000000008295 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93226868094 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 9.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02-0.189D-02 0.726D-01 0.455D-01 0.979D-01 0.325D+00 Coeff-Com: 0.463D+00 Coeff: -0.236D-02-0.189D-02 0.726D-01 0.455D-01 0.979D-01 0.325D+00 Coeff: 0.463D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=4.94D-06 DE=-8.29D-09 OVMax= 2.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 9.39D-01 1.05D+00 4.29D-01 6.11D-01 CP: 8.92D-01 6.36D-01 E= -2369.93226868257 Delta-E= -0.000000001632 Rises=F Damp=F DIIS: error= 5.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93226868257 IErMin= 8 ErrMin= 5.94D-07 ErrMax= 5.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-03-0.613D-03 0.226D-01 0.151D-01 0.413D-01 0.174D+00 Coeff-Com: 0.359D+00 0.389D+00 Coeff: -0.819D-03-0.613D-03 0.226D-01 0.151D-01 0.413D-01 0.174D+00 Coeff: 0.359D+00 0.389D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=3.82D-06 DE=-1.63D-09 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 9.39D-01 1.05D+00 4.29D-01 6.17D-01 CP: 8.83D-01 6.79D-01 4.99D-01 E= -2369.93226868289 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93226868289 IErMin= 9 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03-0.280D-03 0.926D-02 0.656D-02 0.207D-01 0.981D-01 Coeff-Com: 0.227D+00 0.305D+00 0.334D+00 Coeff: -0.372D-03-0.280D-03 0.926D-02 0.656D-02 0.207D-01 0.981D-01 Coeff: 0.227D+00 0.305D+00 0.334D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.50D-06 DE=-3.18D-10 OVMax= 5.36D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.48D-09 CP: 1.00D+00 9.39D-01 1.05D+00 4.30D-01 6.17D-01 CP: 8.87D-01 6.68D-01 5.83D-01 5.16D-01 E= -2369.93226868297 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93226868297 IErMin=10 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-12 BMatP= 8.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03-0.957D-04 0.208D-02 0.166D-02 0.644D-02 0.356D-01 Coeff-Com: 0.923D-01 0.139D+00 0.244D+00 0.479D+00 Coeff: -0.111D-03-0.957D-04 0.208D-02 0.166D-02 0.644D-02 0.356D-01 Coeff: 0.923D-01 0.139D+00 0.244D+00 0.479D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=3.05D-07 DE=-8.28D-11 OVMax= 1.16D-06 SCF Done: E(RB97D) = -2369.93226868 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0031 KE= 2.362494101518D+03 PE=-1.604004478858D+04 EE= 6.067368979760D+03 Leave Link 502 at Mon Jul 4 15:50:49 2016, MaxMem= 2147483648 cpu: 2279.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 15:50:50 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 15:50:50 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 15:51:44 2016, MaxMem= 2147483648 cpu: 408.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-3.50654956D-04 8.56803400D-01 5.69701015D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000051133 -0.000025432 -0.000092226 2 15 -0.000082685 0.000030999 0.000063457 3 6 0.000085417 -0.000056077 0.000074009 4 6 0.000002724 0.000025483 0.000025970 5 6 -0.000026679 -0.000067425 -0.000064887 6 1 -0.000002879 -0.000024514 -0.000027852 7 6 0.000059542 0.000010923 -0.000006100 8 6 -0.000090185 0.000051063 0.000052371 9 1 -0.000021899 0.000008882 0.000017349 10 6 -0.000001538 -0.000034131 -0.000022703 11 6 0.000008360 0.000002732 -0.000033830 12 1 0.000007245 0.000056157 -0.000030839 13 6 -0.000007679 -0.000011793 -0.000013226 14 1 0.000003788 -0.000030044 0.000032176 15 6 0.000032769 0.000008801 0.000004678 16 1 0.000014836 0.000052113 -0.000050425 17 6 -0.000156284 -0.000113401 0.000000366 18 6 -0.000095035 0.000001780 0.000099683 19 6 -0.000099216 0.000018175 -0.000071440 20 1 -0.000012369 0.000006985 -0.000036646 21 6 0.000035886 -0.000074545 -0.000024811 22 6 0.000226915 0.000038010 -0.000061920 23 1 0.000014079 0.000030259 0.000033859 24 6 -0.000035637 0.000016263 0.000023709 25 6 0.000130407 -0.000025628 -0.000062343 26 1 -0.000035967 0.000016172 0.000049181 27 6 -0.000014328 0.000030769 0.000043503 28 1 -0.000033886 0.000002049 -0.000038960 29 6 0.000005293 0.000032236 0.000037087 30 1 -0.000015527 -0.000028481 -0.000002799 31 6 -0.000089426 -0.000041048 -0.000051222 32 6 -0.000006013 0.000002039 -0.000026881 33 6 0.000010412 -0.000063617 0.000086097 34 1 0.000001543 -0.000012162 0.000035311 35 6 -0.000048508 0.000028198 -0.000025917 36 6 0.000094921 0.000030610 -0.000048940 37 1 0.000020593 0.000002805 -0.000015022 38 6 -0.000008357 -0.000028491 0.000023301 39 6 -0.000003736 0.000021169 0.000034678 40 1 0.000005968 0.000051382 0.000010351 41 6 0.000010819 0.000001954 0.000003317 42 1 -0.000009358 -0.000047030 -0.000006124 43 6 -0.000022807 0.000022002 -0.000009275 44 1 -0.000004427 0.000049266 0.000022752 45 6 0.000107694 -0.000117178 0.000024045 46 6 0.000066829 -0.000021549 -0.000039089 47 6 0.000079718 0.000048725 0.000079641 48 1 0.000020242 0.000014229 0.000022364 49 6 -0.000071954 -0.000054351 0.000075933 50 6 -0.000203794 0.000059411 0.000038949 51 1 -0.000011906 0.000014631 -0.000043887 52 6 0.000003831 0.000005883 -0.000015857 53 6 -0.000010052 0.000022633 0.000036096 54 1 0.000019603 -0.000000884 -0.000013432 55 6 0.000039306 0.000013626 -0.000064613 56 1 -0.000016604 -0.000020178 -0.000009787 57 6 0.000014012 0.000010642 -0.000067972 58 1 -0.000008625 -0.000032500 0.000031009 59 14 0.000006506 0.000017684 -0.000001365 60 1 -0.000007851 0.000014473 -0.000063184 61 1 0.000035664 0.000022635 0.000035374 62 1 0.000048075 -0.000005312 -0.000024142 63 1 -0.000040030 -0.000025028 -0.000007775 64 1 -0.000000678 0.000006917 0.000056631 65 1 0.000021588 0.000034405 -0.000015382 66 1 -0.000008018 -0.000044315 -0.000027526 67 1 0.000025440 -0.000003394 0.000051569 68 1 0.000027381 0.000048647 0.000030639 69 1 -0.000035164 0.000001606 0.000006544 70 1 0.000010668 0.000030790 0.000054921 71 1 0.000017362 -0.000008216 0.000014874 72 1 0.000008680 0.000051197 -0.000058176 73 1 0.000022178 -0.000028159 -0.000025774 74 1 -0.000019500 0.000026267 -0.000042719 75 1 0.000043756 -0.000023312 -0.000026259 76 1 -0.000003301 0.000056432 0.000041965 77 1 -0.000029949 -0.000042790 0.000015889 78 1 0.000007950 -0.000033658 0.000036189 79 1 -0.000024590 -0.000019021 -0.000045805 80 1 -0.000047026 0.000006095 0.000024532 81 1 0.000036673 -0.000027553 0.000014329 82 1 0.000004707 -0.000005687 -0.000051649 83 1 -0.000027042 0.000040698 0.000004079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226915 RMS 0.000045576 Leave Link 716 at Mon Jul 4 15:51:44 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000369543 RMS 0.000051415 Search for a local minimum. Step number 32 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51415D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.56D-06 DEPred=-9.95D-06 R= 2.57D-01 Trust test= 2.57D-01 RLast= 4.96D-02 DXMaxT set to 1.74D-01 ITU= 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00075 0.00182 0.00461 0.00471 Eigenvalues --- 0.00485 0.00489 0.00491 0.00505 0.00506 Eigenvalues --- 0.00515 0.00520 0.00751 0.01089 0.01212 Eigenvalues --- 0.01259 0.01283 0.01304 0.01332 0.01342 Eigenvalues --- 0.01371 0.01389 0.01421 0.01423 0.01450 Eigenvalues --- 0.01473 0.01492 0.01515 0.01549 0.01583 Eigenvalues --- 0.01670 0.01805 0.01912 0.01945 0.01950 Eigenvalues --- 0.01977 0.02025 0.02037 0.02040 0.02049 Eigenvalues --- 0.02049 0.02053 0.02056 0.02058 0.02059 Eigenvalues --- 0.02080 0.02084 0.02132 0.02245 0.02422 Eigenvalues --- 0.02664 0.03114 0.03485 0.06094 0.06891 Eigenvalues --- 0.06921 0.06998 0.07008 0.07012 0.07024 Eigenvalues --- 0.07029 0.07040 0.07043 0.07067 0.07070 Eigenvalues --- 0.07081 0.07092 0.07092 0.07107 0.07114 Eigenvalues --- 0.07116 0.07118 0.07125 0.07126 0.07136 Eigenvalues --- 0.07142 0.07162 0.07519 0.10868 0.13872 Eigenvalues --- 0.15671 0.15732 0.15920 0.15963 0.15978 Eigenvalues --- 0.15992 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16008 0.16012 Eigenvalues --- 0.16026 0.16033 0.16041 0.16059 0.16093 Eigenvalues --- 0.16123 0.16211 0.16835 0.18687 0.19468 Eigenvalues --- 0.19919 0.21148 0.21947 0.22655 0.23342 Eigenvalues --- 0.23444 0.23460 0.23471 0.23491 0.23493 Eigenvalues --- 0.23506 0.23667 0.23872 0.23979 0.24078 Eigenvalues --- 0.24352 0.24548 0.24783 0.24893 0.24969 Eigenvalues --- 0.24989 0.24991 0.24993 0.24994 0.24995 Eigenvalues --- 0.24996 0.25037 0.25080 0.25153 0.26138 Eigenvalues --- 0.26306 0.28385 0.28922 0.29304 0.29544 Eigenvalues --- 0.30062 0.30144 0.30182 0.30293 0.30319 Eigenvalues --- 0.30378 0.30393 0.30495 0.30740 0.30869 Eigenvalues --- 0.31471 0.32471 0.33202 0.33211 0.33235 Eigenvalues --- 0.33237 0.33304 0.33317 0.33345 0.33350 Eigenvalues --- 0.33368 0.33410 0.33414 0.33418 0.33420 Eigenvalues --- 0.33426 0.33430 0.33450 0.33458 0.33462 Eigenvalues --- 0.33464 0.33466 0.33477 0.33492 0.33499 Eigenvalues --- 0.33506 0.33524 0.33552 0.33576 0.33602 Eigenvalues --- 0.33610 0.33661 0.33835 0.33866 0.33906 Eigenvalues --- 0.34247 0.34463 0.34470 0.34528 0.34541 Eigenvalues --- 0.34547 0.34572 0.34732 0.34764 0.35834 Eigenvalues --- 0.37985 0.38836 0.39536 0.40001 0.40189 Eigenvalues --- 0.40629 0.41508 0.42262 0.42741 0.42945 Eigenvalues --- 0.43041 0.43549 0.44131 0.44191 0.44440 Eigenvalues --- 0.44501 0.44834 0.44885 0.45168 0.45173 Eigenvalues --- 0.45218 0.45287 0.45510 0.45755 0.52849 Eigenvalues --- 0.56098 0.72134 2.11131 Eigenvalue 1 is 3.53D-06 Eigenvector: D178 D177 D176 D92 D175 1 -0.26757 -0.26340 -0.26338 -0.26059 -0.25755 D94 D93 D174 D173 D89 1 -0.25629 -0.25599 -0.25339 -0.25336 -0.25064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.35219437D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.03D-06 SmlDif= 1.00D-05 RMS Error= 0.2882922764D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72121 0.69528 -0.06985 -0.33359 -0.01306 Iteration 1 RMS(Cart)= 0.01227508 RMS(Int)= 0.00019150 Iteration 2 RMS(Cart)= 0.00019933 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000112 ITry= 1 IFail=0 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 1.74D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46612 0.00000 -0.00024 0.00025 0.00001 3.46613 R2 3.46519 0.00004 -0.00002 0.00023 0.00021 3.46540 R3 4.17234 -0.00003 0.00078 -0.00007 0.00071 4.17305 R4 3.46606 0.00001 -0.00016 0.00007 -0.00009 3.46597 R5 3.46530 -0.00000 0.00005 0.00008 0.00013 3.46544 R6 4.17269 -0.00005 0.00085 -0.00022 0.00063 4.17332 R7 2.68438 0.00006 0.00003 0.00033 0.00037 2.68474 R8 2.68786 0.00002 0.00002 -0.00006 -0.00004 2.68782 R9 2.64634 0.00006 -0.00002 -0.00023 -0.00025 2.64609 R10 2.85850 0.00003 -0.00012 0.00012 -0.00000 2.85850 R11 2.06088 0.00003 0.00003 -0.00021 -0.00018 2.06069 R12 2.64091 0.00007 0.00005 -0.00036 -0.00032 2.64060 R13 2.64026 0.00007 0.00004 -0.00048 -0.00044 2.63982 R14 2.85580 0.00003 -0.00004 0.00046 0.00042 2.85621 R15 2.06084 0.00003 0.00002 -0.00021 -0.00019 2.06064 R16 2.64486 0.00005 0.00007 -0.00013 -0.00006 2.64481 R17 2.86139 0.00004 -0.00011 0.00008 -0.00003 2.86136 R18 2.07431 0.00005 0.00005 -0.00012 -0.00007 2.07423 R19 2.07546 0.00005 0.00007 -0.00021 -0.00015 2.07531 R20 2.07351 0.00005 0.00006 -0.00009 -0.00003 2.07348 R21 2.08005 0.00004 0.00006 -0.00014 -0.00008 2.07996 R22 2.07486 0.00004 0.00009 -0.00008 0.00001 2.07487 R23 2.07369 0.00005 0.00003 -0.00014 -0.00011 2.07358 R24 2.07554 0.00007 0.00000 -0.00029 -0.00029 2.07525 R25 2.07236 0.00005 0.00006 -0.00014 -0.00009 2.07227 R26 2.07679 0.00005 0.00007 -0.00012 -0.00005 2.07674 R27 2.68319 0.00007 -0.00002 -0.00036 -0.00038 2.68281 R28 2.68050 0.00016 0.00007 0.00074 0.00081 2.68130 R29 2.64380 0.00008 0.00000 -0.00004 -0.00003 2.64377 R30 2.85738 -0.00001 -0.00008 0.00031 0.00023 2.85761 R31 2.06166 0.00004 0.00003 -0.00022 -0.00019 2.06147 R32 2.64144 0.00010 0.00001 -0.00061 -0.00060 2.64085 R33 2.63762 0.00000 0.00004 -0.00003 0.00001 2.63763 R34 2.85426 0.00004 -0.00004 0.00046 0.00042 2.85468 R35 2.05881 0.00005 0.00002 -0.00014 -0.00012 2.05868 R36 2.64161 0.00001 -0.00001 -0.00023 -0.00024 2.64137 R37 2.85379 0.00004 0.00000 0.00046 0.00046 2.85425 R38 2.07442 0.00005 0.00009 0.00001 0.00010 2.07452 R39 2.07278 0.00007 0.00008 -0.00007 0.00001 2.07279 R40 2.06885 0.00004 0.00002 -0.00007 -0.00006 2.06880 R41 2.07657 0.00004 -0.00004 -0.00044 -0.00048 2.07609 R42 2.07278 0.00006 0.00011 0.00004 0.00015 2.07294 R43 2.07774 -0.00001 0.00001 0.00002 0.00004 2.07777 R44 2.06909 0.00001 0.00003 0.00038 0.00041 2.06950 R45 2.07177 0.00006 0.00002 -0.00004 -0.00001 2.07175 R46 2.07797 0.00002 0.00007 -0.00026 -0.00019 2.07778 R47 2.68253 0.00008 0.00002 0.00018 0.00021 2.68274 R48 2.68971 0.00004 0.00009 0.00004 0.00013 2.68984 R49 2.64817 0.00005 0.00005 -0.00014 -0.00009 2.64809 R50 2.85854 0.00002 -0.00016 0.00022 0.00006 2.85860 R51 2.06073 0.00003 0.00002 -0.00022 -0.00020 2.06052 R52 2.63906 0.00007 -0.00005 -0.00043 -0.00047 2.63859 R53 2.64216 0.00005 0.00009 -0.00037 -0.00027 2.64189 R54 2.85578 0.00003 -0.00004 0.00045 0.00041 2.85618 R55 2.06102 0.00003 0.00003 -0.00020 -0.00017 2.06085 R56 2.64308 0.00006 -0.00001 -0.00022 -0.00023 2.64285 R57 2.86145 0.00005 -0.00013 0.00008 -0.00005 2.86140 R58 2.07432 0.00004 0.00008 -0.00016 -0.00007 2.07425 R59 2.07546 0.00005 0.00005 -0.00020 -0.00015 2.07531 R60 2.07355 0.00006 0.00007 -0.00010 -0.00003 2.07352 R61 2.08000 0.00005 0.00006 -0.00015 -0.00010 2.07990 R62 2.07368 0.00005 0.00003 -0.00013 -0.00010 2.07359 R63 2.07480 0.00004 0.00009 -0.00008 0.00001 2.07481 R64 2.07554 0.00005 0.00000 -0.00029 -0.00029 2.07525 R65 2.07235 0.00005 0.00006 -0.00014 -0.00009 2.07227 R66 2.07678 0.00005 0.00007 -0.00010 -0.00004 2.07674 R67 2.68307 0.00012 0.00009 -0.00044 -0.00035 2.68273 R68 2.68055 0.00013 0.00010 0.00088 0.00097 2.68153 R69 2.64381 0.00008 0.00001 -0.00003 -0.00002 2.64379 R70 2.85731 0.00004 -0.00002 0.00038 0.00035 2.85767 R71 2.06167 0.00003 0.00003 -0.00022 -0.00018 2.06149 R72 2.64142 0.00012 -0.00000 -0.00061 -0.00061 2.64081 R73 2.63759 0.00003 0.00002 -0.00003 -0.00001 2.63758 R74 2.85425 0.00005 -0.00004 0.00044 0.00040 2.85465 R75 2.05881 0.00005 0.00002 -0.00015 -0.00013 2.05868 R76 2.64161 0.00001 -0.00002 -0.00021 -0.00023 2.64138 R77 2.85374 0.00007 0.00003 0.00058 0.00061 2.85435 R78 2.07450 0.00002 0.00007 0.00008 0.00015 2.07465 R79 2.07279 0.00007 0.00009 -0.00009 0.00000 2.07280 R80 2.06876 0.00005 0.00000 -0.00023 -0.00022 2.06854 R81 2.07773 -0.00001 0.00002 0.00002 0.00004 2.07777 R82 2.07278 0.00006 0.00011 0.00004 0.00015 2.07292 R83 2.07658 0.00004 -0.00004 -0.00044 -0.00048 2.07610 R84 2.06905 0.00004 0.00004 0.00039 0.00043 2.06948 R85 2.07180 0.00005 0.00003 -0.00005 -0.00002 2.07178 R86 2.07792 0.00005 0.00007 -0.00026 -0.00019 2.07773 A1 1.88964 0.00011 -0.00075 -0.00005 -0.00081 1.88883 A2 2.03020 0.00011 0.00099 -0.00028 0.00070 2.03091 A3 2.23455 -0.00018 -0.00065 -0.00084 -0.00149 2.23306 A4 1.88997 0.00011 -0.00039 -0.00019 -0.00059 1.88938 A5 2.02932 0.00014 0.00135 -0.00114 0.00020 2.02952 A6 2.23468 -0.00021 -0.00093 -0.00102 -0.00196 2.23272 A7 2.16662 0.00016 -0.00020 0.00087 0.00067 2.16729 A8 2.03556 -0.00016 0.00006 -0.00032 -0.00027 2.03529 A9 2.08069 0.00000 0.00016 -0.00057 -0.00041 2.08028 A10 2.07696 -0.00000 0.00002 0.00025 0.00026 2.07722 A11 2.15918 0.00004 -0.00024 0.00063 0.00039 2.15958 A12 2.04677 -0.00003 0.00022 -0.00091 -0.00069 2.04608 A13 2.06779 0.00001 0.00002 0.00012 0.00014 2.06794 A14 2.13805 -0.00003 -0.00013 -0.00006 -0.00019 2.13786 A15 2.07722 0.00002 0.00011 -0.00007 0.00004 2.07726 A16 2.05576 0.00005 0.00010 0.00013 0.00022 2.05599 A17 2.11174 -0.00002 -0.00006 -0.00017 -0.00023 2.11150 A18 2.11556 -0.00003 -0.00003 0.00004 0.00001 2.11557 A19 2.08146 0.00004 -0.00007 -0.00007 -0.00014 2.08132 A20 2.13175 -0.00007 0.00005 -0.00006 -0.00001 2.13174 A21 2.06996 0.00003 0.00001 0.00014 0.00015 2.07011 A22 2.08310 0.00005 -0.00020 0.00031 0.00012 2.08322 A23 2.13919 -0.00010 0.00013 0.00009 0.00022 2.13942 A24 2.06084 0.00005 0.00006 -0.00041 -0.00035 2.06049 A25 1.94817 -0.00003 -0.00017 -0.00027 -0.00044 1.94773 A26 1.94703 -0.00002 0.00002 0.00000 0.00003 1.94706 A27 1.92460 0.00000 0.00009 -0.00034 -0.00025 1.92435 A28 1.85809 0.00004 0.00001 0.00054 0.00055 1.85863 A29 1.89968 0.00000 0.00001 -0.00007 -0.00006 1.89963 A30 1.88370 0.00001 0.00004 0.00018 0.00022 1.88391 A31 1.93451 -0.00002 0.00005 -0.00020 -0.00015 1.93436 A32 1.94024 -0.00001 0.00005 -0.00009 -0.00004 1.94019 A33 1.94115 -0.00001 0.00003 -0.00007 -0.00004 1.94111 A34 1.87270 0.00002 -0.00013 0.00013 -0.00001 1.87269 A35 1.87760 0.00001 0.00006 0.00034 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D139 -3.13577 -0.00000 -0.00005 0.00035 0.00030 -3.13547 D140 -0.00448 -0.00001 0.00003 -0.00021 -0.00017 -0.00466 D141 1.19177 0.00000 -0.00080 0.00075 -0.00005 1.19172 D142 -2.98627 0.00000 -0.00071 0.00093 0.00021 -2.98605 D143 -0.88117 0.00001 -0.00084 0.00070 -0.00013 -0.88130 D144 -1.93917 0.00000 -0.00088 0.00132 0.00044 -1.93873 D145 0.16598 0.00000 -0.00079 0.00150 0.00071 0.16668 D146 2.27107 0.00001 -0.00092 0.00128 0.00036 2.27143 D147 3.09538 0.00005 -0.00172 -0.00019 -0.00191 3.09347 D148 -0.04129 0.00002 -0.00137 -0.00116 -0.00253 -0.04382 D149 0.00145 -0.00001 -0.00115 -0.00218 -0.00333 -0.00188 D150 -3.13521 -0.00003 -0.00080 -0.00315 -0.00395 -3.13917 D151 -3.10501 -0.00009 0.00033 -0.00202 -0.00169 -3.10670 D152 0.01670 -0.00010 -0.00090 -0.00294 -0.00384 0.01286 D153 -0.00870 -0.00003 -0.00022 -0.00017 -0.00039 -0.00909 D154 3.11301 -0.00003 -0.00145 -0.00109 -0.00254 3.11048 D155 3.13441 0.00001 0.00104 0.00200 0.00303 3.13745 D156 0.00478 0.00001 0.00105 0.00261 0.00366 0.00844 D157 -0.01183 0.00004 0.00071 0.00291 0.00362 -0.00821 D158 -3.14147 0.00004 0.00072 0.00353 0.00426 -3.13721 D159 1.37513 0.00002 0.00298 0.00360 0.00658 1.38171 D160 -2.80943 0.00002 0.00269 0.00316 0.00586 -2.80357 D161 -0.70254 0.00002 0.00287 0.00291 0.00578 -0.69676 D162 -1.76158 -0.00001 0.00332 0.00264 0.00596 -1.75562 D163 0.33705 -0.00001 0.00304 0.00220 0.00523 0.34228 D164 2.44394 -0.00000 0.00321 0.00195 0.00515 2.44910 D165 -0.00354 0.00001 0.00044 -0.00061 -0.00017 -0.00371 D166 3.11902 0.00004 0.00105 -0.00174 -0.00070 3.11832 D167 -3.13308 0.00001 0.00046 0.00001 0.00047 -3.13261 D168 -0.01052 0.00004 0.00106 -0.00112 -0.00006 -0.01058 D169 3.13135 0.00002 0.00010 -0.00022 -0.00012 3.13124 D170 -0.00410 -0.00004 -0.00189 -0.00188 -0.00377 -0.00787 D171 0.00897 -0.00001 -0.00052 0.00094 0.00042 0.00939 D172 -3.12648 -0.00007 -0.00250 -0.00073 -0.00323 -3.12972 D173 -1.18941 -0.00004 -0.01175 -0.03423 -0.04598 -1.23538 D174 2.99976 -0.00003 -0.01168 -0.03384 -0.04552 2.95424 D175 0.89168 -0.00005 -0.01188 -0.03461 -0.04648 0.84520 D176 1.93248 -0.00001 -0.01112 -0.03540 -0.04652 1.88595 D177 -0.16154 -0.00000 -0.01105 -0.03502 -0.04607 -0.20761 D178 -2.26962 -0.00002 -0.01125 -0.03578 -0.04703 -2.31665 D179 0.01019 0.00005 0.00178 0.00226 0.00404 0.01423 D180 -3.11217 0.00006 0.00297 0.00313 0.00610 -3.10608 D181 -3.12531 -0.00001 -0.00019 0.00060 0.00041 -3.12489 D182 0.03552 -0.00000 0.00100 0.00147 0.00247 0.03798 D183 0.99206 -0.00002 0.00103 0.00873 0.00977 1.00183 D184 3.09252 0.00000 0.00135 0.00883 0.01018 3.10270 D185 -1.07960 -0.00000 0.00110 0.00826 0.00936 -1.07025 D186 -2.16930 -0.00002 -0.00019 0.00783 0.00764 -2.16166 D187 -0.06884 -0.00001 0.00013 0.00793 0.00806 -0.06079 D188 2.04222 -0.00001 -0.00013 0.00736 0.00723 2.04945 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.108627 0.001800 NO RMS Displacement 0.012277 0.001200 NO Predicted change in Energy=-1.020337D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 15:51:46 2016, MaxMem= 2147483648 cpu: 15.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.52D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661146 -0.899243 -0.523600 2 15 0 -1.662628 -0.897390 0.527091 3 6 0 3.355208 -1.526475 -0.205781 4 6 0 3.710265 -2.338760 0.904412 5 6 0 5.044771 -2.734196 1.057457 6 1 0 5.309857 -3.347629 1.919174 7 6 0 6.047400 -2.355404 0.160895 8 6 0 5.683999 -1.548539 -0.919994 9 1 0 6.448634 -1.234206 -1.631049 10 6 0 4.364067 -1.131999 -1.127535 11 6 0 2.730344 -2.783321 1.967537 12 1 0 2.036492 -1.977549 2.239767 13 6 0 7.472898 -2.822881 0.344966 14 1 0 7.610880 -3.831963 -0.072393 15 6 0 4.073532 -0.258774 -2.329938 16 1 0 3.807352 0.763789 -2.030760 17 6 0 1.698980 0.931354 -0.421878 18 6 0 2.458267 1.629730 0.553442 19 6 0 2.474430 3.028274 0.520630 20 1 0 3.056882 3.558428 1.275423 21 6 0 1.762457 3.763275 -0.431110 22 6 0 1.016353 3.059374 -1.377703 23 1 0 0.444320 3.609979 -2.123642 24 6 0 0.975181 1.662390 -1.399086 25 6 0 3.260534 0.940153 1.633973 26 1 0 4.216758 0.565921 1.245737 27 6 0 1.785778 5.273582 -0.410107 28 1 0 2.813120 5.652545 -0.321122 29 6 0 0.178505 0.977013 -2.483932 30 1 0 -0.571434 0.302660 -2.057129 31 6 0 -3.355850 -1.524482 0.205031 32 6 0 -3.707044 -2.338679 -0.903633 33 6 0 -5.041546 -2.737323 -1.058063 34 1 0 -5.304327 -3.353945 -1.918096 35 6 0 -6.046026 -2.358295 -0.165340 36 6 0 -5.686085 -1.547546 0.915220 37 1 0 -6.452210 -1.232373 1.624467 38 6 0 -4.368068 -1.129247 1.124418 39 6 0 -2.725378 -2.783939 -1.964935 40 1 0 -2.028403 -1.979655 -2.233592 41 6 0 -7.471896 -2.825849 -0.346177 42 1 0 -7.677247 -3.706814 0.280826 43 6 0 -4.080036 -0.253677 2.325741 44 1 0 -3.811080 0.767684 2.024946 45 6 0 -1.698581 0.933130 0.423013 46 6 0 -2.457251 1.630900 -0.553157 47 6 0 -2.472215 3.029511 -0.522213 48 1 0 -3.054156 3.559138 -1.277782 49 6 0 -1.759668 3.765206 0.428529 50 6 0 -1.014974 3.061921 1.376648 51 1 0 -0.443106 3.613053 2.122318 52 6 0 -0.975414 1.664924 1.400293 53 6 0 -3.262061 0.940848 -1.631535 54 1 0 -4.218386 0.569120 -1.240955 55 6 0 -1.781367 5.275484 0.405178 56 1 0 -1.214570 5.661953 -0.454067 57 6 0 -0.182098 0.980829 2.488477 58 1 0 0.569215 0.305642 2.065464 59 14 0 -0.001061 -2.254403 0.002825 60 1 0 -1.335888 5.693183 1.316420 61 1 0 -2.808398 5.655293 0.316157 62 1 0 -4.958237 -0.202707 2.980484 63 1 0 -3.231498 -0.646135 2.903390 64 1 0 -7.667819 -3.107312 -1.388505 65 1 0 -8.185968 -2.044166 -0.055395 66 1 0 -2.111319 -3.626271 -1.619290 67 1 0 -3.261178 -3.104540 -2.867215 68 1 0 -0.337466 1.716018 -3.108091 69 1 0 0.833609 0.365400 -3.120878 70 1 0 1.341118 5.690344 -1.322186 71 1 0 1.218916 5.661893 0.448267 72 1 0 3.470054 1.639843 2.452302 73 1 0 2.727835 0.075089 2.041887 74 1 0 0.331900 1.720702 3.113258 75 1 0 -0.839448 0.370377 3.124172 76 1 0 -3.471790 1.639754 -2.450489 77 1 0 -2.731982 0.074214 -2.039168 78 1 0 2.112758 -3.622861 1.621385 79 1 0 3.267553 -3.107526 2.867665 80 1 0 4.949649 -0.210832 -2.987696 81 1 0 3.222400 -0.651094 -2.903855 82 1 0 7.740327 -2.870232 1.408821 83 1 0 8.178905 -2.154152 -0.163367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246108 0.0643873 0.0495503 Leave Link 202 at Mon Jul 4 15:51:46 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.3575026248 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1980775591 Hartrees. Nuclear repulsion after empirical dispersion term = 5240.1594250657 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 15:51:46 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.39D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0839746058 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1065 1069 1080 1086 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 15:58:03 2016, MaxMem= 2147483648 cpu: 2999.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 15:58:04 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000116 -0.000038 0.000029 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58400976621 Leave Link 401 at Mon Jul 4 15:58:19 2016, MaxMem= 2147483648 cpu: 121.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93114995329 DIIS: error= 7.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93114995329 IErMin= 1 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-04 BMatP= 5.36D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=3.18D-03 OVMax= 6.16D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.74D-05 CP: 1.00D+00 E= -2369.93200453444 Delta-E= -0.000854581146 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93200453444 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 5.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.100D+01 Coeff: -0.226D-02 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=7.21D-04 DE=-8.55D-04 OVMax= 2.72D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93223687687 Delta-E= -0.000232342428 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93223687687 IErMin= 1 ErrMin= 8.12D-05 ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=7.21D-04 DE=-2.32D-04 OVMax= 6.59D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.70D-05 CP: 1.00D+00 E= -2369.93217811683 Delta-E= 0.000058760035 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93223687687 IErMin= 1 ErrMin= 8.12D-05 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 1.66D-05 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: 0.675D+00 0.325D+00 Coeff-En: 0.768D+00 0.232D+00 Coeff: 0.728D+00 0.272D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=1.36D-03 DE= 5.88D-05 OVMax= 5.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.45D-06 CP: 1.00D+00 9.33D-01 E= -2369.93225792417 Delta-E= -0.000079807340 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93225792417 IErMin= 3 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D+00 0.101D+00 0.769D+00 Coeff: 0.130D+00 0.101D+00 0.769D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=3.31D-04 DE=-7.98D-05 OVMax= 1.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 1.00D+00 9.54D-01 9.48D-01 E= -2369.93225503412 Delta-E= 0.000002890052 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93225792417 IErMin= 3 ErrMin= 2.95D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.335D-01 0.638D+00 0.330D+00 Coeff: -0.214D-02 0.335D-01 0.638D+00 0.330D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.78D-04 DE= 2.89D-06 OVMax= 8.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.65D-07 CP: 1.00D+00 9.59D-01 9.66D-01 3.35D-01 E= -2369.93225903428 Delta-E= -0.000004000157 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93225903428 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.181D-01 0.427D+00 0.249D+00 0.316D+00 Coeff: -0.107D-01 0.181D-01 0.427D+00 0.249D+00 0.316D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=7.07D-05 DE=-4.00D-06 OVMax= 2.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 9.60D-01 9.69D-01 3.99D-01 5.33D-01 E= -2369.93225933256 Delta-E= -0.000000298282 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93225933256 IErMin= 6 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-02 0.803D-02 0.212D+00 0.130D+00 0.215D+00 0.442D+00 Coeff: -0.657D-02 0.803D-02 0.212D+00 0.130D+00 0.215D+00 0.442D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.33D-05 DE=-2.98D-07 OVMax= 5.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.60D-01 9.71D-01 3.82D-01 5.59D-01 CP: 8.37D-01 E= -2369.93225934516 Delta-E= -0.000000012601 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93225934516 IErMin= 7 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.293D-02 0.846D-01 0.539D-01 0.106D+00 0.322D+00 Coeff-Com: 0.434D+00 Coeff: -0.281D-02 0.293D-02 0.846D-01 0.539D-01 0.106D+00 0.322D+00 Coeff: 0.434D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=7.10D-06 DE=-1.26D-08 OVMax= 1.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 9.60D-01 9.70D-01 3.87D-01 5.56D-01 CP: 8.47D-01 7.00D-01 E= -2369.93225934765 Delta-E= -0.000000002490 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93225934765 IErMin= 8 ErrMin= 6.57D-07 ErrMax= 6.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.828D-03 0.280D-01 0.190D-01 0.441D-01 0.164D+00 Coeff-Com: 0.319D+00 0.425D+00 Coeff: -0.102D-02 0.828D-03 0.280D-01 0.190D-01 0.441D-01 0.164D+00 Coeff: 0.319D+00 0.425D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=2.91D-06 DE=-2.49D-09 OVMax= 7.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 9.60D-01 9.70D-01 3.88D-01 5.64D-01 CP: 8.35D-01 7.03D-01 5.80D-01 E= -2369.93225934790 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93225934790 IErMin= 9 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03 0.205D-03 0.941D-02 0.688D-02 0.188D-01 0.809D-01 Coeff-Com: 0.186D+00 0.338D+00 0.360D+00 Coeff: -0.390D-03 0.205D-03 0.941D-02 0.688D-02 0.188D-01 0.809D-01 Coeff: 0.186D+00 0.338D+00 0.360D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.09D-06 DE=-2.54D-10 OVMax= 2.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.27D-09 CP: 1.00D+00 9.60D-01 9.70D-01 3.88D-01 5.63D-01 CP: 8.40D-01 7.04D-01 6.38D-01 5.69D-01 E= -2369.93225934812 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93225934812 IErMin=10 ErrMin= 8.40D-08 ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.176D-04 0.268D-02 0.214D-02 0.688D-02 0.334D-01 Coeff-Com: 0.844D-01 0.174D+00 0.247D+00 0.449D+00 Coeff: -0.134D-03 0.176D-04 0.268D-02 0.214D-02 0.688D-02 0.334D-01 Coeff: 0.844D-01 0.174D+00 0.247D+00 0.449D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=2.57D-07 DE=-2.16D-10 OVMax= 7.92D-07 SCF Done: E(RB97D) = -2369.93225935 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0031 KE= 2.362497251266D+03 PE=-1.603986074973D+04 EE= 6.067271814049D+03 Leave Link 502 at Mon Jul 4 16:03:03 2016, MaxMem= 2147483648 cpu: 2236.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 16:03:04 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 16:03:04 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 16:04:14 2016, MaxMem= 2147483648 cpu: 447.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.09144185D-03 8.55520175D-01 6.08537178D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000283649 0.000141414 -0.000103762 2 15 -0.000278029 0.000217569 -0.000052301 3 6 -0.000043578 -0.000160290 -0.000008849 4 6 0.000069480 0.000071167 -0.000040031 5 6 0.000006012 -0.000024160 -0.000043862 6 1 -0.000005388 -0.000066952 -0.000061938 7 6 -0.000231164 -0.000073943 -0.000004987 8 6 -0.000072058 0.000061995 0.000066430 9 1 -0.000052832 0.000037895 0.000060569 10 6 0.000057152 0.000030576 -0.000028477 11 6 0.000035938 0.000021483 0.000089122 12 1 0.000106664 0.000004888 0.000002574 13 6 0.000099551 0.000027178 -0.000008154 14 1 -0.000011537 -0.000040306 0.000034831 15 6 0.000055193 -0.000130720 0.000052485 16 1 0.000029781 0.000130121 -0.000076121 17 6 0.000163435 0.000040007 0.000022260 18 6 -0.000077153 -0.000101178 -0.000117505 19 6 -0.000001356 0.000012358 -0.000067280 20 1 -0.000051072 0.000012824 -0.000082036 21 6 0.000002440 0.000220852 -0.000012871 22 6 -0.000072725 0.000031425 0.000073634 23 1 0.000018382 0.000045177 0.000082510 24 6 -0.000058085 -0.000110502 0.000127246 25 6 -0.000091609 0.000038561 0.000111928 26 1 -0.000007528 -0.000057081 0.000022361 27 6 0.000015362 -0.000098695 0.000042216 28 1 -0.000078025 0.000039930 -0.000004986 29 6 -0.000076653 -0.000136943 -0.000076049 30 1 -0.000242003 0.000049390 0.000010946 31 6 0.000018775 -0.000214964 0.000031384 32 6 -0.000075515 0.000016935 -0.000017501 33 6 -0.000020916 -0.000021433 0.000052863 34 1 0.000001552 -0.000036338 0.000086001 35 6 0.000237495 -0.000070903 0.000006755 36 6 0.000073510 0.000049407 -0.000065603 37 1 0.000053910 0.000013800 -0.000062619 38 6 -0.000075155 0.000015193 0.000009699 39 6 0.000019075 0.000023826 -0.000057550 40 1 -0.000089363 0.000023333 0.000002263 41 6 -0.000094541 0.000042915 -0.000001520 42 1 0.000005665 -0.000056044 -0.000011161 43 6 -0.000057751 -0.000109365 0.000006457 44 1 -0.000023367 0.000138256 0.000016637 45 6 -0.000086201 0.000031566 -0.000132619 46 6 0.000143133 -0.000038501 0.000133201 47 6 -0.000021424 0.000044189 0.000084444 48 1 0.000056063 0.000030988 0.000065599 49 6 0.000003021 0.000218361 -0.000030318 50 6 0.000080244 -0.000005726 -0.000086311 51 1 -0.000012715 0.000014354 -0.000102255 52 6 0.000039415 -0.000159112 -0.000047828 53 6 0.000129424 0.000080835 -0.000110051 54 1 -0.000030341 -0.000042494 0.000036540 55 6 -0.000007499 -0.000105933 -0.000016034 56 1 -0.000050080 -0.000028174 0.000016036 57 6 0.000034677 -0.000099254 0.000167537 58 1 0.000236060 0.000021831 0.000035157 59 14 -0.000065077 -0.000118329 0.000001790 60 1 -0.000039856 0.000012215 -0.000043125 61 1 0.000078809 0.000044714 -0.000004891 62 1 0.000058736 0.000027373 -0.000051868 63 1 -0.000058980 -0.000003174 -0.000032622 64 1 -0.000002594 -0.000002493 0.000071937 65 1 0.000035389 0.000037452 -0.000033793 66 1 -0.000054398 -0.000056394 -0.000026516 67 1 -0.000002289 0.000004909 0.000061872 68 1 0.000063618 0.000018628 0.000006758 69 1 -0.000076158 -0.000030615 0.000066810 70 1 0.000037039 0.000021322 0.000034420 71 1 0.000047638 -0.000027452 -0.000008838 72 1 -0.000000003 0.000034368 -0.000054921 73 1 -0.000062050 0.000033611 0.000000011 74 1 -0.000059960 0.000017706 -0.000010373 75 1 0.000074075 -0.000070611 -0.000055095 76 1 -0.000002273 0.000053501 0.000044520 77 1 -0.000001629 -0.000013135 0.000007580 78 1 0.000068884 -0.000049330 0.000031965 79 1 0.000007497 -0.000015800 -0.000051498 80 1 -0.000056451 0.000045478 0.000041066 81 1 0.000061633 -0.000005709 0.000031418 82 1 0.000008223 -0.000021609 -0.000065316 83 1 -0.000039216 0.000051785 0.000019600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283649 RMS 0.000076741 Leave Link 716 at Mon Jul 4 16:04:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002530538 RMS 0.000213207 Search for a local minimum. Step number 33 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21321D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 9.33D-06 DEPred=-1.02D-05 R=-9.15D-01 Trust test=-9.15D-01 RLast= 1.69D-01 DXMaxT set to 8.72D-02 ITU= -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00018 0.00258 0.00443 0.00461 Eigenvalues --- 0.00471 0.00486 0.00491 0.00505 0.00507 Eigenvalues --- 0.00515 0.00527 0.00744 0.00803 0.01094 Eigenvalues --- 0.01222 0.01262 0.01285 0.01322 0.01338 Eigenvalues --- 0.01343 0.01374 0.01389 0.01424 0.01425 Eigenvalues --- 0.01471 0.01481 0.01495 0.01517 0.01559 Eigenvalues --- 0.01675 0.01824 0.01861 0.01932 0.01951 Eigenvalues --- 0.01973 0.01997 0.02037 0.02039 0.02047 Eigenvalues --- 0.02049 0.02051 0.02056 0.02058 0.02059 Eigenvalues --- 0.02076 0.02084 0.02158 0.02177 0.02304 Eigenvalues --- 0.02670 0.02963 0.03489 0.03885 0.06199 Eigenvalues --- 0.06920 0.06998 0.07009 0.07016 0.07023 Eigenvalues --- 0.07026 0.07032 0.07042 0.07068 0.07075 Eigenvalues --- 0.07080 0.07083 0.07092 0.07100 0.07116 Eigenvalues --- 0.07119 0.07119 0.07124 0.07128 0.07139 Eigenvalues --- 0.07150 0.07161 0.07178 0.07777 0.14699 Eigenvalues --- 0.15322 0.15721 0.15786 0.15957 0.15973 Eigenvalues --- 0.15986 0.15994 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16005 0.16010 0.16010 0.16013 Eigenvalues --- 0.16023 0.16032 0.16038 0.16067 0.16091 Eigenvalues --- 0.16122 0.16179 0.16702 0.17595 0.18987 Eigenvalues --- 0.19557 0.20370 0.21013 0.22773 0.23386 Eigenvalues --- 0.23446 0.23459 0.23471 0.23491 0.23492 Eigenvalues --- 0.23504 0.23797 0.23873 0.23994 0.24084 Eigenvalues --- 0.24257 0.24565 0.24832 0.24917 0.24981 Eigenvalues --- 0.24988 0.24993 0.24993 0.24995 0.24996 Eigenvalues --- 0.24996 0.25047 0.25122 0.25242 0.25961 Eigenvalues --- 0.27068 0.27631 0.28468 0.29305 0.29960 Eigenvalues --- 0.30063 0.30121 0.30189 0.30293 0.30315 Eigenvalues --- 0.30380 0.30395 0.30498 0.30572 0.31290 Eigenvalues --- 0.31498 0.31949 0.33211 0.33215 0.33237 Eigenvalues --- 0.33239 0.33304 0.33315 0.33340 0.33350 Eigenvalues --- 0.33368 0.33410 0.33415 0.33418 0.33420 Eigenvalues --- 0.33429 0.33431 0.33445 0.33458 0.33463 Eigenvalues --- 0.33465 0.33466 0.33469 0.33481 0.33499 Eigenvalues --- 0.33501 0.33524 0.33550 0.33587 0.33603 Eigenvalues --- 0.33610 0.33647 0.33840 0.33852 0.33994 Eigenvalues --- 0.34177 0.34463 0.34477 0.34529 0.34541 Eigenvalues --- 0.34550 0.34605 0.34732 0.34802 0.35836 Eigenvalues --- 0.37906 0.38731 0.39250 0.39998 0.40175 Eigenvalues --- 0.40971 0.41426 0.42290 0.42644 0.42780 Eigenvalues --- 0.43041 0.43204 0.44186 0.44307 0.44475 Eigenvalues --- 0.44710 0.44833 0.45105 0.45170 0.45217 Eigenvalues --- 0.45239 0.45508 0.45519 0.47037 0.52968 Eigenvalues --- 0.56585 0.70244 2.55317 Eigenvalue 1 is 5.25D-05 Eigenvector: D133 D131 D136 D132 D134 1 -0.20559 -0.20380 -0.19830 -0.19652 -0.19651 D135 D104 D51 D50 D48 1 -0.18923 0.16134 0.16099 0.15830 0.15547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.77325329D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.87D-05 SmlDif= 1.00D-05 RMS Error= 0.1047489055D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.25554 0.18454 0.18862 0.05050 0.32079 Iteration 1 RMS(Cart)= 0.00931961 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 ITry= 1 IFail=0 DXMaxC= 4.30D-02 DCOld= 1.00D+10 DXMaxT= 8.72D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46613 -0.00007 -0.00051 0.00035 -0.00016 3.46596 R2 3.46540 -0.00001 -0.00032 0.00022 -0.00010 3.46530 R3 4.17305 0.00020 -0.00081 -0.00037 -0.00118 4.17187 R4 3.46597 -0.00000 -0.00043 0.00049 0.00007 3.46604 R5 3.46544 0.00004 -0.00032 0.00041 0.00009 3.46553 R6 4.17332 0.00026 -0.00070 -0.00032 -0.00101 4.17231 R7 2.68474 -0.00014 -0.00009 -0.00001 -0.00011 2.68463 R8 2.68782 -0.00002 0.00021 0.00013 0.00034 2.68816 R9 2.64609 0.00016 0.00033 0.00015 0.00048 2.64657 R10 2.85850 0.00011 0.00026 0.00025 0.00051 2.85901 R11 2.06069 0.00009 0.00025 0.00003 0.00028 2.06097 R12 2.64060 0.00027 0.00047 0.00010 0.00057 2.64116 R13 2.63982 0.00022 0.00055 0.00007 0.00062 2.64044 R14 2.85621 -0.00006 -0.00004 0.00023 0.00019 2.85640 R15 2.06064 0.00009 0.00024 0.00003 0.00027 2.06092 R16 2.64481 0.00014 0.00025 0.00011 0.00036 2.64517 R17 2.86136 0.00009 0.00024 0.00029 0.00053 2.86189 R18 2.07423 0.00007 0.00028 0.00007 0.00035 2.07458 R19 2.07531 0.00009 0.00033 0.00004 0.00037 2.07568 R20 2.07348 0.00004 0.00027 0.00006 0.00034 2.07382 R21 2.07996 0.00006 0.00027 0.00002 0.00029 2.08026 R22 2.07487 0.00006 0.00023 0.00006 0.00029 2.07517 R23 2.07358 0.00007 0.00031 0.00006 0.00037 2.07395 R24 2.07525 0.00015 0.00044 0.00002 0.00046 2.07572 R25 2.07227 0.00008 0.00032 0.00007 0.00039 2.07266 R26 2.07674 0.00007 0.00026 0.00007 0.00032 2.07706 R27 2.68281 0.00017 0.00060 -0.00026 0.00035 2.68316 R28 2.68130 -0.00023 -0.00040 0.00014 -0.00026 2.68104 R29 2.64377 0.00021 0.00017 0.00019 0.00036 2.64413 R30 2.85761 -0.00000 -0.00017 0.00037 0.00020 2.85781 R31 2.06147 0.00009 0.00027 0.00002 0.00029 2.06176 R32 2.64085 0.00026 0.00070 -0.00004 0.00066 2.64151 R33 2.63763 0.00010 -0.00003 0.00035 0.00032 2.63796 R34 2.85468 -0.00007 -0.00004 0.00020 0.00015 2.85484 R35 2.05868 0.00009 0.00016 0.00007 0.00023 2.05891 R36 2.64137 0.00003 0.00024 0.00011 0.00035 2.64173 R37 2.85425 -0.00011 -0.00010 0.00024 0.00014 2.85439 R38 2.07452 0.00003 0.00012 0.00003 0.00015 2.07467 R39 2.07279 0.00006 0.00030 0.00006 0.00036 2.07315 R40 2.06880 -0.00006 0.00013 0.00014 0.00027 2.06907 R41 2.07609 0.00009 0.00064 -0.00013 0.00051 2.07660 R42 2.07294 0.00005 0.00012 0.00012 0.00024 2.07317 R43 2.07777 0.00003 0.00002 0.00017 0.00019 2.07797 R44 2.06950 -0.00020 -0.00026 0.00008 -0.00018 2.06932 R45 2.07175 0.00005 0.00023 0.00007 0.00030 2.07206 R46 2.07778 0.00010 0.00037 0.00003 0.00040 2.07818 R47 2.68274 -0.00008 -0.00002 0.00012 0.00009 2.68283 R48 2.68984 -0.00001 0.00016 0.00011 0.00027 2.69011 R49 2.64809 0.00015 0.00025 0.00014 0.00040 2.64848 R50 2.85860 0.00007 0.00017 0.00023 0.00041 2.85901 R51 2.06052 0.00009 0.00025 0.00003 0.00029 2.06081 R52 2.63859 0.00025 0.00053 0.00008 0.00061 2.63920 R53 2.64189 0.00020 0.00046 0.00004 0.00050 2.64239 R54 2.85618 -0.00005 -0.00003 0.00023 0.00020 2.85638 R55 2.06085 0.00008 0.00022 0.00004 0.00026 2.06111 R56 2.64285 0.00014 0.00034 0.00010 0.00044 2.64329 R57 2.86140 0.00010 0.00027 0.00027 0.00054 2.86194 R58 2.07425 0.00007 0.00027 0.00008 0.00035 2.07460 R59 2.07531 0.00008 0.00033 0.00003 0.00035 2.07567 R60 2.07352 0.00005 0.00027 0.00008 0.00035 2.07387 R61 2.07990 0.00006 0.00028 0.00002 0.00031 2.08021 R62 2.07359 0.00007 0.00029 0.00007 0.00036 2.07395 R63 2.07481 0.00006 0.00024 0.00005 0.00029 2.07510 R64 2.07525 0.00014 0.00040 0.00004 0.00044 2.07569 R65 2.07227 0.00008 0.00032 0.00007 0.00039 2.07265 R66 2.07674 0.00006 0.00025 0.00006 0.00031 2.07705 R67 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-0.00729 -0.00015 -0.00138 -0.00106 -0.00244 -0.00973 D70 3.11330 -0.00024 -0.00096 -0.00177 -0.00272 3.11058 D71 3.13756 -0.00004 -0.00221 0.00065 -0.00156 3.13600 D72 0.00850 -0.00008 -0.00244 0.00003 -0.00241 0.00609 D73 -0.00641 -0.00008 -0.00327 0.00020 -0.00307 -0.00948 D74 -3.13547 -0.00013 -0.00351 -0.00042 -0.00393 -3.13940 D75 1.38241 -0.00005 -0.00537 -0.00005 -0.00542 1.37698 D76 -2.80232 -0.00003 -0.00515 0.00026 -0.00488 -2.80720 D77 -0.69591 -0.00002 -0.00489 0.00012 -0.00477 -0.70068 D78 -1.75669 -0.00000 -0.00425 0.00042 -0.00384 -1.76053 D79 0.34177 0.00002 -0.00403 0.00073 -0.00330 0.33847 D80 2.44818 0.00003 -0.00377 0.00059 -0.00318 2.44499 D81 -0.00293 -0.00003 0.00001 -0.00072 -0.00071 -0.00364 D82 3.11868 0.00000 0.00212 -0.00201 0.00011 3.11879 D83 -3.13189 -0.00008 -0.00022 -0.00135 -0.00157 -3.13346 D84 -0.01029 -0.00004 0.00189 -0.00263 -0.00075 -0.01104 D85 3.13045 0.00009 0.00045 0.00094 0.00139 3.13184 D86 -0.00819 0.00005 0.00180 0.00053 0.00234 -0.00585 D87 0.00904 0.00006 -0.00169 0.00224 0.00056 0.00960 D88 -3.12960 0.00002 -0.00033 0.00184 0.00150 -3.12810 D89 0.84444 -0.00002 0.04005 -0.02210 0.01795 0.86239 D90 2.95362 0.00000 0.03903 -0.02135 0.01768 2.97129 D91 -1.23613 -0.00004 0.03946 -0.02191 0.01755 -1.21858 D92 -2.31785 0.00002 0.04224 -0.02343 0.01881 -2.29904 D93 -0.20867 0.00004 0.04122 -0.02268 0.01854 -0.19013 D94 1.88476 -0.00000 0.04165 -0.02324 0.01841 1.90318 D95 0.01327 0.00004 -0.00111 0.00035 -0.00076 0.01250 D96 -3.10803 0.00013 -0.00152 0.00105 -0.00047 -3.10850 D97 -3.12540 -0.00000 0.00024 -0.00006 0.00018 -3.12522 D98 0.03649 0.00009 -0.00017 0.00064 0.00047 0.03697 D99 0.99978 -0.00006 -0.00929 0.00014 -0.00914 0.99064 D100 3.10047 -0.00002 -0.00932 0.00004 -0.00928 3.09119 D101 -1.07213 0.00002 -0.00921 0.00024 -0.00897 -1.08110 D102 -2.16268 -0.00015 -0.00886 -0.00057 -0.00943 -2.17211 D103 -0.06199 -0.00011 -0.00890 -0.00067 -0.00957 -0.07156 D104 2.04859 -0.00007 -0.00878 -0.00047 -0.00925 2.03934 D105 -3.12133 0.00002 0.00023 0.00041 0.00064 -3.12070 D106 -0.00695 0.00005 0.00078 -0.00007 0.00070 -0.00625 D107 -0.00609 0.00002 0.00008 0.00003 0.00012 -0.00597 D108 3.10829 0.00004 0.00063 -0.00045 0.00019 3.10847 D109 3.11439 -0.00001 0.00003 -0.00040 -0.00037 3.11402 D110 -0.01592 0.00000 -0.00024 -0.00003 -0.00027 -0.01620 D111 -0.00282 -0.00001 0.00018 -0.00007 0.00010 -0.00271 D112 -3.13313 0.00000 -0.00009 0.00030 0.00020 -3.13292 D113 3.13062 -0.00000 -0.00013 -0.00008 -0.00021 3.13041 D114 0.00628 -0.00001 -0.00029 0.00005 -0.00024 0.00603 D115 0.01445 -0.00002 -0.00062 0.00036 -0.00026 0.01419 D116 -3.10989 -0.00003 -0.00078 0.00049 -0.00030 -3.11018 D117 -0.70018 0.00003 0.00113 -0.00007 0.00106 -0.69912 D118 1.37706 -0.00001 0.00076 0.00007 0.00083 1.37789 D119 -2.81334 -0.00000 0.00081 0.00012 0.00093 -2.81241 D120 2.41465 0.00004 0.00166 -0.00054 0.00112 2.41578 D121 -1.79129 0.00001 0.00129 -0.00040 0.00089 -1.79040 D122 0.30150 0.00002 0.00133 -0.00035 0.00099 0.30248 D123 0.00263 0.00000 0.00022 -0.00009 0.00014 0.00277 D124 -3.12205 0.00000 0.00023 -0.00010 0.00013 -3.12192 D125 -3.12163 -0.00001 0.00006 0.00004 0.00010 -3.12153 D126 0.03688 -0.00001 0.00007 0.00002 0.00009 0.03697 D127 3.13567 0.00000 0.00014 -0.00009 0.00005 3.13572 D128 -0.01203 0.00001 0.00006 0.00005 0.00010 -0.01193 D129 -0.02280 0.00000 0.00013 -0.00007 0.00006 -0.02274 D130 3.11268 0.00001 0.00005 0.00006 0.00011 3.11280 D131 1.69240 -0.00001 -0.00600 0.00015 -0.00585 1.68655 D132 -0.39570 -0.00000 -0.00581 0.00015 -0.00566 -0.40136 D133 -2.50898 -0.00001 -0.00594 0.00022 -0.00572 -2.51470 D134 -1.43174 -0.00001 -0.00600 0.00013 -0.00587 -1.43761 D135 2.76334 -0.00001 -0.00580 0.00013 -0.00567 2.75767 D136 0.65007 -0.00001 -0.00594 0.00020 -0.00574 0.64433 D137 0.01219 -0.00000 -0.00026 0.00003 -0.00022 0.01197 D138 -3.14018 -0.00002 0.00000 -0.00032 -0.00032 -3.14050 D139 -3.13547 0.00000 -0.00034 0.00017 -0.00017 -3.13564 D140 -0.00466 -0.00001 -0.00008 -0.00018 -0.00027 -0.00492 D141 1.19172 -0.00000 -0.00039 0.00043 0.00004 1.19176 D142 -2.98605 -0.00002 -0.00058 0.00043 -0.00015 -2.98621 D143 -0.88130 0.00001 -0.00033 0.00041 0.00008 -0.88122 D144 -1.93873 0.00001 -0.00066 0.00079 0.00013 -1.93859 D145 0.16668 -0.00001 -0.00085 0.00079 -0.00006 0.16663 D146 2.27143 0.00003 -0.00060 0.00077 0.00018 2.27161 D147 3.09347 -0.00009 0.00188 -0.00048 0.00139 3.09486 D148 -0.04382 -0.00009 0.00199 -0.00145 0.00054 -0.04327 D149 -0.00188 0.00011 0.00222 -0.00035 0.00187 -0.00001 D150 -3.13917 0.00012 0.00234 -0.00132 0.00102 -3.13815 D151 -3.10670 0.00007 0.00007 0.00031 0.00038 -3.10632 D152 0.01286 0.00001 0.00093 0.00028 0.00121 0.01407 D153 -0.00909 -0.00008 -0.00022 0.00021 -0.00001 -0.00910 D154 3.11048 -0.00013 0.00065 0.00017 0.00082 3.11129 D155 3.13745 -0.00003 -0.00198 0.00040 -0.00158 3.13587 D156 0.00844 -0.00007 -0.00246 0.00039 -0.00206 0.00638 D157 -0.00821 -0.00003 -0.00209 0.00131 -0.00077 -0.00898 D158 -3.13721 -0.00008 -0.00257 0.00131 -0.00126 -3.13847 D159 1.38171 -0.00003 -0.00385 -0.00011 -0.00396 1.37775 D160 -2.80357 0.00000 -0.00319 -0.00008 -0.00326 -2.80683 D161 -0.69676 -0.00001 -0.00325 -0.00018 -0.00343 -0.70019 D162 -1.75562 -0.00003 -0.00373 -0.00107 -0.00480 -1.76042 D163 0.34228 0.00001 -0.00307 -0.00103 -0.00410 0.33818 D164 2.44910 -0.00001 -0.00313 -0.00114 -0.00427 2.44483 D165 -0.00371 -0.00001 0.00059 -0.00027 0.00032 -0.00338 D166 3.11832 0.00001 0.00281 -0.00251 0.00030 3.11862 D167 -3.13261 -0.00005 0.00011 -0.00028 -0.00017 -3.13278 D168 -0.01058 -0.00003 0.00233 -0.00252 -0.00019 -0.01077 D169 3.13124 0.00006 0.00003 0.00013 0.00016 3.13139 D170 -0.00787 0.00004 0.00154 0.00011 0.00165 -0.00622 D171 0.00939 0.00004 -0.00222 0.00240 0.00018 0.00957 D172 -3.12972 0.00002 -0.00071 0.00239 0.00168 -3.12804 D173 -1.23538 -0.00003 0.04014 -0.02172 0.01841 -1.21697 D174 2.95424 0.00001 0.03974 -0.02116 0.01857 2.97281 D175 0.84520 -0.00001 0.04072 -0.02189 0.01882 0.86402 D176 1.88595 -0.00001 0.04244 -0.02404 0.01840 1.90435 D177 -0.20761 0.00003 0.04205 -0.02349 0.01856 -0.18905 D178 -2.31665 0.00001 0.04302 -0.02422 0.01881 -2.29784 D179 0.01423 0.00000 -0.00172 -0.00009 -0.00180 0.01243 D180 -3.10608 0.00007 -0.00254 -0.00004 -0.00258 -3.10865 D181 -3.12489 -0.00002 -0.00022 -0.00010 -0.00032 -3.12521 D182 0.03798 0.00005 -0.00103 -0.00006 -0.00109 0.03689 D183 1.00183 -0.00008 -0.01050 -0.00015 -0.01065 0.99118 D184 3.10270 -0.00004 -0.01074 -0.00014 -0.01088 3.09182 D185 -1.07025 0.00002 -0.01040 0.00005 -0.01035 -1.08060 D186 -2.16166 -0.00013 -0.00965 -0.00019 -0.00984 -2.17149 D187 -0.06079 -0.00010 -0.00989 -0.00018 -0.01006 -0.07085 D188 2.04945 -0.00004 -0.00955 0.00001 -0.00954 2.03992 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.043008 0.001800 NO RMS Displacement 0.009322 0.001200 NO Predicted change in Energy=-1.929811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 16:04:16 2016, MaxMem= 2147483648 cpu: 16.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.11D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660268 -0.898952 -0.526390 2 15 0 -1.662149 -0.896739 0.518751 3 6 0 3.353167 -1.527685 -0.205849 4 6 0 3.704050 -2.343707 0.902857 5 6 0 5.038117 -2.740220 1.059231 6 1 0 5.300162 -3.356935 1.919723 7 6 0 6.043807 -2.358597 0.166839 8 6 0 5.684507 -1.548075 -0.913110 9 1 0 6.451576 -1.231893 -1.620938 10 6 0 4.365113 -1.130531 -1.123336 11 6 0 2.718927 -2.792631 1.959705 12 1 0 2.022270 -1.988456 2.230230 13 6 0 7.468609 -2.827280 0.354010 14 1 0 7.608628 -3.833081 -0.070929 15 6 0 4.077799 -0.253501 -2.324093 16 1 0 3.810295 0.768120 -2.021994 17 6 0 1.699071 0.931483 -0.423086 18 6 0 2.455179 1.628882 0.555664 19 6 0 2.470764 3.027668 0.524768 20 1 0 3.049504 3.557298 1.282998 21 6 0 1.763206 3.763160 -0.430391 22 6 0 1.023217 3.060164 -1.382692 23 1 0 0.455937 3.611412 -2.131952 24 6 0 0.981762 1.663008 -1.404502 25 6 0 3.255855 0.937247 1.636211 26 1 0 4.210982 0.560470 1.247515 27 6 0 1.785522 5.273538 -0.407608 28 1 0 2.813779 5.653499 -0.330986 29 6 0 0.192216 0.977026 -2.494267 30 1 0 -0.553758 0.295821 -2.071666 31 6 0 -3.356524 -1.523249 0.201462 32 6 0 -3.711646 -2.335346 -0.907553 33 6 0 -5.047018 -2.733148 -1.058503 34 1 0 -5.313005 -3.348047 -1.918979 35 6 0 -6.048348 -2.355126 -0.161321 36 6 0 -5.684707 -1.546411 0.919866 37 1 0 -6.448365 -1.232226 1.632415 38 6 0 -4.365509 -1.129088 1.125074 39 6 0 -2.732929 -2.779016 -1.972543 40 1 0 -2.035702 -1.974581 -2.240855 41 6 0 -7.475056 -2.821878 -0.338455 42 1 0 -7.676737 -3.707684 0.283181 43 6 0 -4.072346 -0.255378 2.326868 44 1 0 -3.803947 0.766404 2.026157 45 6 0 -1.697326 0.934153 0.420204 46 6 0 -2.451994 1.636497 -0.556225 47 6 0 -2.464373 3.035224 -0.520715 48 1 0 -3.041900 3.568617 -1.277236 49 6 0 -1.754814 3.766071 0.436496 50 6 0 -1.015791 3.058340 1.385997 51 1 0 -0.446629 3.605880 2.136553 52 6 0 -0.977577 1.661044 1.403315 53 6 0 -3.253922 0.950919 -1.639733 54 1 0 -4.210236 0.575357 -1.252734 55 6 0 -1.773585 5.276556 0.418478 56 1 0 -1.217483 5.664231 -0.447314 57 6 0 -0.188623 0.969938 2.490278 58 1 0 0.555970 0.288741 2.065199 59 14 0 -0.002425 -2.254886 -0.006160 60 1 0 -1.314669 5.690084 1.325101 61 1 0 -2.801115 5.659123 0.345051 62 1 0 -4.948194 -0.204702 2.985121 63 1 0 -3.221677 -0.649273 2.900708 64 1 0 -7.675990 -3.095851 -1.382026 65 1 0 -8.187912 -2.042407 -0.038320 66 1 0 -2.118857 -3.622849 -1.630001 67 1 0 -3.271211 -3.096999 -2.874499 68 1 0 -0.327708 1.715227 -3.116374 69 1 0 0.853226 0.372619 -3.132357 70 1 0 1.329259 5.691015 -1.313761 71 1 0 1.228644 5.659724 0.458357 72 1 0 3.467105 1.636287 2.454906 73 1 0 2.720827 0.073246 2.043717 74 1 0 0.332899 1.705145 3.114606 75 1 0 -0.850467 0.364642 3.126637 76 1 0 -3.463085 1.653767 -2.455716 77 1 0 -2.721282 0.087107 -2.050562 78 1 0 2.104375 -3.632161 1.607568 79 1 0 3.251681 -3.118635 2.862044 80 1 0 4.956037 -0.202917 -2.979163 81 1 0 3.228395 -0.644473 -2.901804 82 1 0 7.730864 -2.882959 1.418911 83 1 0 8.176894 -2.154230 -0.145798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245195 0.0644095 0.0495691 Leave Link 202 at Mon Jul 4 16:04:17 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9843703286 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978267230 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7865436056 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 16:04:17 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.39D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0843815721 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1086 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 16:10:41 2016, MaxMem= 2147483648 cpu: 3056.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 16:10:41 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000551 0.000197 0.000369 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58293842195 Leave Link 401 at Mon Jul 4 16:10:57 2016, MaxMem= 2147483648 cpu: 121.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93168752227 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93168752227 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=2.99D-03 OVMax= 2.74D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 E= -2369.93200771538 Delta-E= -0.000320193116 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93200771538 IErMin= 2 ErrMin= 3.03D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 2.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02 0.995D+00 Coeff: 0.491D-02 0.995D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=4.26D-04 DE=-3.20D-04 OVMax= 1.55D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93225252501 Delta-E= -0.000244809628 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93225252501 IErMin= 1 ErrMin= 7.53D-05 ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=4.26D-04 DE=-2.45D-04 OVMax= 4.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.72D-05 CP: 1.00D+00 E= -2369.93220126777 Delta-E= 0.000051257244 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93225252501 IErMin= 1 ErrMin= 7.53D-05 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-05 BMatP= 1.58D-05 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: 0.686D+00 0.314D+00 Coeff-En: 0.768D+00 0.232D+00 Coeff: 0.736D+00 0.264D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=8.26D-04 DE= 5.13D-05 OVMax= 3.42D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.26D-06 CP: 1.00D+00 9.45D-01 E= -2369.93227108357 Delta-E= -0.000069815806 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227108357 IErMin= 3 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00 0.121D+00 0.724D+00 Coeff: 0.154D+00 0.121D+00 0.724D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=3.36D-04 DE=-6.98D-05 OVMax= 8.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 9.66D-01 9.42D-01 E= -2369.93226830048 Delta-E= 0.000002783094 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93227108357 IErMin= 3 ErrMin= 3.12D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02 0.460D-01 0.610D+00 0.342D+00 Coeff: 0.249D-02 0.460D-01 0.610D+00 0.342D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.55D-04 DE= 2.78D-06 OVMax= 6.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.03D-07 CP: 1.00D+00 9.72D-01 9.86D-01 3.52D-01 E= -2369.93227271475 Delta-E= -0.000004414269 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227271475 IErMin= 5 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-02 0.247D-01 0.385D+00 0.247D+00 0.354D+00 Coeff: -0.994D-02 0.247D-01 0.385D+00 0.247D+00 0.354D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=6.60D-05 DE=-4.41D-06 OVMax= 2.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 9.73D-01 9.69D-01 4.13D-01 6.22D-01 E= -2369.93227296613 Delta-E= -0.000000251378 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227296613 IErMin= 6 ErrMin= 3.99D-06 ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.129D-01 0.207D+00 0.137D+00 0.249D+00 0.400D+00 Coeff: -0.684D-02 0.129D-01 0.207D+00 0.137D+00 0.249D+00 0.400D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.24D-05 DE=-2.51D-07 OVMax= 7.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 9.73D-01 9.74D-01 4.07D-01 6.47D-01 CP: 7.04D-01 E= -2369.93227298307 Delta-E= -0.000000016943 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227298307 IErMin= 7 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.557D-02 0.903D-01 0.615D-01 0.130D+00 0.310D+00 Coeff-Com: 0.406D+00 Coeff: -0.326D-02 0.557D-02 0.903D-01 0.615D-01 0.130D+00 0.310D+00 Coeff: 0.406D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=1.24D-05 DE=-1.69D-08 OVMax= 2.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 9.73D-01 9.72D-01 4.07D-01 6.44D-01 CP: 7.45D-01 6.17D-01 E= -2369.93227298640 Delta-E= -0.000000003333 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227298640 IErMin= 8 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.180D-02 0.291D-01 0.206D-01 0.524D-01 0.163D+00 Coeff-Com: 0.317D+00 0.418D+00 Coeff: -0.114D-02 0.180D-02 0.291D-01 0.206D-01 0.524D-01 0.163D+00 Coeff: 0.317D+00 0.418D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=2.86D-06 DE=-3.33D-09 OVMax= 7.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 9.73D-01 9.73D-01 4.08D-01 6.46D-01 CP: 7.39D-01 6.82D-01 6.32D-01 E= -2369.93227298709 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93227298709 IErMin= 9 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-11 BMatP= 6.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.508D-03 0.850D-02 0.634D-02 0.195D-01 0.733D-01 Coeff-Com: 0.171D+00 0.303D+00 0.419D+00 Coeff: -0.373D-03 0.508D-03 0.850D-02 0.634D-02 0.195D-01 0.733D-01 Coeff: 0.171D+00 0.303D+00 0.419D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=6.13D-07 DE=-6.86D-10 OVMax= 2.67D-06 SCF Done: E(RB97D) = -2369.93227299 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0032 KE= 2.362474875209D+03 PE=-1.603910055205D+04 EE= 6.066906860243D+03 Leave Link 502 at Mon Jul 4 16:15:22 2016, MaxMem= 2147483648 cpu: 1999.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 16:15:23 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 16:15:24 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 16:16:30 2016, MaxMem= 2147483648 cpu: 441.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.10769655D-03 8.58636556D-01 1.02693350D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000009303 0.000103116 -0.000026287 2 15 -0.000102567 0.000102543 0.000170188 3 6 -0.000101413 -0.000094410 0.000045078 4 6 0.000038488 -0.000049527 -0.000034963 5 6 0.000053780 0.000116782 0.000085230 6 1 0.000009265 0.000011169 0.000006446 7 6 -0.000162688 -0.000052373 -0.000029698 8 6 0.000129721 -0.000044674 -0.000077675 9 1 0.000016487 -0.000007346 -0.000007068 10 6 0.000004231 0.000037064 0.000026744 11 6 -0.000111393 0.000027161 0.000007635 12 1 -0.000015361 -0.000048874 -0.000014760 13 6 0.000076974 0.000033796 -0.000008881 14 1 -0.000021479 0.000033383 -0.000027593 15 6 -0.000018364 -0.000106658 -0.000033942 16 1 -0.000019287 0.000004514 0.000030267 17 6 -0.000029989 0.000116009 -0.000022228 18 6 -0.000042927 -0.000043641 -0.000099000 19 6 0.000038646 -0.000091100 0.000128673 20 1 0.000011690 -0.000013661 0.000013443 21 6 -0.000007546 0.000179796 -0.000075937 22 6 -0.000035673 -0.000121213 -0.000113255 23 1 -0.000020298 0.000004730 0.000013711 24 6 0.000015762 -0.000055776 0.000074651 25 6 0.000058180 0.000063061 0.000009510 26 1 0.000040603 -0.000001444 -0.000025017 27 6 0.000003470 -0.000064459 0.000052974 28 1 0.000048863 0.000004021 -0.000013306 29 6 0.000016993 0.000047058 -0.000114569 30 1 -0.000042207 0.000015672 0.000036061 31 6 0.000126745 0.000035510 0.000082264 32 6 -0.000023941 0.000061999 0.000100691 33 6 -0.000041166 0.000051225 -0.000129833 34 1 -0.000009947 0.000007277 -0.000012927 35 6 0.000166198 -0.000054095 0.000019116 36 6 -0.000118909 0.000002831 0.000078345 37 1 -0.000016486 -0.000005442 0.000012805 38 6 0.000005569 0.000043824 -0.000024751 39 6 0.000013118 0.000024158 -0.000063379 40 1 -0.000004018 -0.000083166 -0.000012716 41 6 -0.000076766 0.000040905 0.000002328 42 1 0.000013440 0.000028708 0.000038028 43 6 0.000020916 -0.000081185 0.000041021 44 1 0.000012289 -0.000008147 -0.000031536 45 6 0.000057543 0.000099610 -0.000011100 46 6 -0.000017468 -0.000020466 0.000111339 47 6 -0.000052255 -0.000109951 -0.000084658 48 1 -0.000010501 -0.000016161 -0.000012561 49 6 -0.000011717 0.000193667 0.000012270 50 6 0.000029968 -0.000074017 0.000146463 51 1 0.000024301 -0.000002779 -0.000004694 52 6 -0.000024770 -0.000091400 -0.000069639 53 6 0.000010806 -0.000033770 -0.000138180 54 1 -0.000031524 -0.000029327 0.000015850 55 6 0.000011581 -0.000077495 -0.000038890 56 1 0.000038323 -0.000024060 -0.000050590 57 6 0.000003174 0.000072370 0.000060220 58 1 0.000084064 0.000026598 -0.000038253 59 14 0.000140878 -0.000071774 0.000029815 60 1 0.000018761 -0.000000442 0.000039542 61 1 -0.000049693 0.000016072 0.000012040 62 1 -0.000043212 0.000022195 0.000024122 63 1 0.000038128 0.000030499 0.000018317 64 1 0.000000771 0.000000757 -0.000042124 65 1 -0.000022158 -0.000046643 0.000010908 66 1 -0.000009315 0.000034709 0.000021109 67 1 -0.000037297 0.000008521 -0.000049606 68 1 -0.000024340 -0.000029642 -0.000010456 69 1 0.000055367 0.000009151 -0.000020268 70 1 -0.000015807 -0.000013133 -0.000035915 71 1 -0.000040557 0.000004833 0.000056392 72 1 0.000004504 -0.000027087 0.000044208 73 1 -0.000071028 0.000044567 0.000004649 74 1 0.000019997 -0.000033183 0.000019515 75 1 -0.000057593 0.000017190 0.000000859 76 1 0.000007374 -0.000068675 -0.000032313 77 1 0.000013973 -0.000010752 -0.000024517 78 1 -0.000016963 0.000021562 -0.000041798 79 1 0.000030140 0.000015040 0.000034640 80 1 0.000043021 0.000006992 -0.000025329 81 1 -0.000029799 0.000036617 -0.000033139 82 1 0.000004719 -0.000008835 0.000046049 83 1 0.000020301 -0.000040477 -0.000020166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193667 RMS 0.000056776 Leave Link 716 at Mon Jul 4 16:16:30 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000453214 RMS 0.000068916 Search for a local minimum. Step number 34 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68916D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.36D-05 DEPred=-1.93D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.4664D-01 2.3731D-01 Trust test= 7.07D-01 RLast= 7.91D-02 DXMaxT set to 1.47D-01 ITU= 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00004 0.00072 0.00252 0.00400 0.00462 Eigenvalues --- 0.00474 0.00491 0.00493 0.00505 0.00508 Eigenvalues --- 0.00515 0.00525 0.00915 0.01103 0.01164 Eigenvalues --- 0.01247 0.01274 0.01286 0.01323 0.01342 Eigenvalues --- 0.01370 0.01381 0.01392 0.01428 0.01437 Eigenvalues --- 0.01482 0.01497 0.01517 0.01534 0.01681 Eigenvalues --- 0.01700 0.01891 0.01908 0.01940 0.01956 Eigenvalues --- 0.01970 0.02018 0.02037 0.02039 0.02046 Eigenvalues --- 0.02049 0.02051 0.02055 0.02058 0.02061 Eigenvalues --- 0.02084 0.02086 0.02231 0.02443 0.02510 Eigenvalues --- 0.02681 0.03192 0.03597 0.05752 0.06873 Eigenvalues --- 0.06974 0.06999 0.07010 0.07017 0.07027 Eigenvalues --- 0.07036 0.07044 0.07050 0.07070 0.07075 Eigenvalues --- 0.07084 0.07092 0.07094 0.07113 0.07121 Eigenvalues --- 0.07121 0.07126 0.07128 0.07136 0.07145 Eigenvalues --- 0.07161 0.07169 0.07580 0.12334 0.13271 Eigenvalues --- 0.15297 0.15703 0.15814 0.15887 0.15976 Eigenvalues --- 0.15984 0.15993 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16006 0.16007 0.16010 0.16015 Eigenvalues --- 0.16021 0.16030 0.16041 0.16070 0.16103 Eigenvalues --- 0.16157 0.16189 0.16477 0.18142 0.19456 Eigenvalues --- 0.19993 0.20833 0.21342 0.22883 0.23282 Eigenvalues --- 0.23444 0.23458 0.23472 0.23488 0.23492 Eigenvalues --- 0.23500 0.23777 0.23901 0.23999 0.24048 Eigenvalues --- 0.24339 0.24452 0.24735 0.24924 0.24975 Eigenvalues --- 0.24985 0.24988 0.24993 0.24993 0.24995 Eigenvalues --- 0.24999 0.25016 0.25106 0.25217 0.27300 Eigenvalues --- 0.27832 0.28490 0.28871 0.29490 0.29978 Eigenvalues --- 0.30090 0.30144 0.30257 0.30288 0.30296 Eigenvalues --- 0.30393 0.30433 0.30532 0.30792 0.31130 Eigenvalues --- 0.31909 0.32786 0.33184 0.33211 0.33237 Eigenvalues --- 0.33245 0.33304 0.33318 0.33349 0.33350 Eigenvalues --- 0.33368 0.33397 0.33413 0.33420 0.33421 Eigenvalues --- 0.33425 0.33431 0.33450 0.33460 0.33463 Eigenvalues --- 0.33466 0.33472 0.33481 0.33499 0.33507 Eigenvalues --- 0.33523 0.33528 0.33553 0.33583 0.33608 Eigenvalues --- 0.33613 0.33673 0.33869 0.33934 0.34140 Eigenvalues --- 0.34371 0.34447 0.34464 0.34522 0.34535 Eigenvalues --- 0.34543 0.34556 0.34729 0.34739 0.36259 Eigenvalues --- 0.37929 0.39191 0.39536 0.40029 0.40410 Eigenvalues --- 0.40671 0.41893 0.42271 0.42356 0.42780 Eigenvalues --- 0.43032 0.43594 0.44161 0.44196 0.44325 Eigenvalues --- 0.44516 0.44795 0.44836 0.45154 0.45171 Eigenvalues --- 0.45219 0.45282 0.45511 0.45580 0.56950 Eigenvalues --- 0.62897 0.67869 2.45302 Eigenvalue 1 is 4.17D-05 Eigenvector: D92 D94 D178 D176 D93 1 0.23745 0.23671 0.23587 0.23493 0.22740 D177 D89 D91 D175 D173 1 0.22517 0.22083 0.22009 0.21514 0.21420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.10326097D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.71D-05 SmlDif= 1.00D-05 RMS Error= 0.1362423885D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.54208 0.13828 0.35261 -0.01099 -0.02198 Iteration 1 RMS(Cart)= 0.00960999 RMS(Int)= 0.00003529 Iteration 2 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 5.43D-02 DCOld= 1.00D+10 DXMaxT= 1.47D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46596 0.00010 0.00008 0.00046 0.00054 3.46650 R2 3.46530 0.00005 -0.00006 0.00035 0.00030 3.46560 R3 4.17187 0.00008 0.00024 0.00172 0.00196 4.17382 R4 3.46604 -0.00003 0.00001 0.00025 0.00025 3.46629 R5 3.46553 -0.00015 -0.00011 -0.00001 -0.00012 3.46541 R6 4.17231 -0.00003 0.00019 0.00143 0.00162 4.17392 R7 2.68463 0.00003 -0.00006 0.00027 0.00021 2.68485 R8 2.68816 -0.00006 -0.00014 0.00016 0.00002 2.68819 R9 2.64657 -0.00006 -0.00014 0.00025 0.00011 2.64668 R10 2.85901 -0.00008 -0.00021 -0.00019 -0.00040 2.85861 R11 2.06097 -0.00002 -0.00007 0.00019 0.00012 2.06109 R12 2.64116 -0.00008 -0.00016 0.00020 0.00004 2.64121 R13 2.64044 -0.00008 -0.00014 0.00029 0.00015 2.64059 R14 2.85640 -0.00008 -0.00021 -0.00044 -0.00064 2.85576 R15 2.06092 -0.00002 -0.00006 0.00019 0.00013 2.06104 R16 2.64517 -0.00007 -0.00015 0.00019 0.00004 2.64521 R17 2.86189 -0.00008 -0.00022 -0.00036 -0.00058 2.86131 R18 2.07458 -0.00004 -0.00014 0.00015 0.00001 2.07460 R19 2.07568 -0.00004 -0.00012 0.00029 0.00016 2.07584 R20 2.07382 -0.00005 -0.00014 0.00020 0.00006 2.07387 R21 2.08026 -0.00004 -0.00011 0.00025 0.00014 2.08039 R22 2.07517 -0.00005 -0.00014 0.00018 0.00004 2.07520 R23 2.07395 -0.00005 -0.00013 0.00021 0.00008 2.07403 R24 2.07572 -0.00001 -0.00012 0.00022 0.00010 2.07581 R25 2.07266 -0.00005 -0.00015 0.00018 0.00003 2.07269 R26 2.07706 -0.00005 -0.00013 0.00023 0.00009 2.07715 R27 2.68316 0.00001 -0.00004 -0.00002 -0.00006 2.68310 R28 2.68104 -0.00008 -0.00012 0.00021 0.00009 2.68113 R29 2.64413 -0.00004 -0.00015 0.00020 0.00006 2.64419 R30 2.85781 -0.00009 -0.00013 -0.00026 -0.00039 2.85743 R31 2.06176 -0.00002 -0.00008 0.00020 0.00013 2.06189 R32 2.64151 -0.00004 -0.00011 0.00031 0.00019 2.64170 R33 2.63796 -0.00007 -0.00014 0.00035 0.00021 2.63816 R34 2.85484 -0.00008 -0.00019 -0.00053 -0.00072 2.85411 R35 2.05891 0.00000 -0.00006 0.00024 0.00018 2.05909 R36 2.64173 -0.00007 -0.00008 0.00017 0.00010 2.64182 R37 2.85439 -0.00010 -0.00020 -0.00075 -0.00095 2.85344 R38 2.07467 -0.00004 -0.00010 0.00044 0.00034 2.07501 R39 2.07315 -0.00005 -0.00017 0.00026 0.00009 2.07323 R40 2.06907 -0.00007 -0.00010 -0.00008 -0.00019 2.06888 R41 2.07660 -0.00004 -0.00008 0.00011 0.00004 2.07663 R42 2.07317 -0.00004 -0.00016 0.00024 0.00008 2.07325 R43 2.07797 -0.00007 -0.00010 0.00019 0.00009 2.07806 R44 2.06932 -0.00005 -0.00002 0.00024 0.00021 2.06954 R45 2.07206 -0.00004 -0.00013 0.00027 0.00014 2.07220 R46 2.07818 -0.00005 -0.00013 0.00002 -0.00011 2.07807 R47 2.68283 -0.00014 -0.00009 0.00022 0.00013 2.68296 R48 2.69011 -0.00006 -0.00017 0.00012 -0.00005 2.69006 R49 2.64848 -0.00006 -0.00016 0.00016 0.00000 2.64848 R50 2.85901 -0.00005 -0.00018 -0.00020 -0.00038 2.85863 R51 2.06081 -0.00002 -0.00007 0.00020 0.00013 2.06094 R52 2.63920 -0.00003 -0.00012 0.00032 0.00020 2.63940 R53 2.64239 -0.00003 -0.00015 0.00023 0.00008 2.64247 R54 2.85638 -0.00009 -0.00021 -0.00043 -0.00064 2.85575 R55 2.06111 -0.00002 -0.00006 0.00017 0.00011 2.06122 R56 2.64329 -0.00005 -0.00012 0.00029 0.00017 2.64346 R57 2.86194 -0.00006 -0.00022 -0.00030 -0.00052 2.86141 R58 2.07460 -0.00006 -0.00014 0.00011 -0.00003 2.07457 R59 2.07567 -0.00003 -0.00012 0.00030 0.00018 2.07585 R60 2.07387 -0.00006 -0.00015 0.00020 0.00005 2.07392 R61 2.08021 -0.00004 -0.00011 0.00026 0.00015 2.08036 R62 2.07395 -0.00005 -0.00013 0.00022 0.00009 2.07404 R63 2.07510 -0.00005 -0.00014 0.00016 0.00002 2.07512 R64 2.07569 -0.00001 -0.00011 0.00018 0.00007 2.07576 R65 2.07265 -0.00005 -0.00015 0.00018 0.00003 2.07268 R66 2.07705 -0.00005 -0.00013 0.00023 0.00010 2.07715 R67 2.68329 -0.00026 -0.00016 -0.00020 -0.00036 2.68293 R68 2.68109 -0.00009 -0.00010 0.00002 -0.00008 2.68101 R69 2.64417 -0.00006 -0.00016 0.00022 0.00006 2.64423 R70 2.85786 -0.00010 -0.00017 -0.00024 -0.00041 2.85745 R71 2.06177 -0.00002 -0.00007 0.00019 0.00012 2.06189 R72 2.64147 -0.00000 -0.00011 0.00037 0.00026 2.64173 R73 2.63791 -0.00001 -0.00014 0.00045 0.00031 2.63822 R74 2.85483 -0.00008 -0.00020 -0.00052 -0.00072 2.85411 R75 2.05892 -0.00001 -0.00007 0.00023 0.00017 2.05908 R76 2.64170 -0.00004 -0.00006 0.00019 0.00013 2.64183 R77 2.85440 -0.00010 -0.00022 -0.00081 -0.00103 2.85337 R78 2.07470 -0.00002 -0.00006 0.00040 0.00034 2.07504 R79 2.07317 -0.00007 -0.00017 0.00023 0.00005 2.07323 R80 2.06893 -0.00001 -0.00011 0.00010 -0.00001 2.06892 R81 2.07796 -0.00007 -0.00010 0.00018 0.00008 2.07804 R82 2.07317 -0.00004 -0.00016 0.00024 0.00008 2.07325 R83 2.07661 -0.00004 -0.00008 0.00013 0.00005 2.07666 R84 2.06935 -0.00009 -0.00005 0.00024 0.00019 2.06954 R85 2.07207 -0.00004 -0.00012 0.00025 0.00013 2.07220 R86 2.07816 -0.00005 -0.00015 0.00008 -0.00007 2.07809 A1 1.88894 -0.00007 0.00025 -0.00042 -0.00016 1.88877 A2 2.03022 0.00001 -0.00003 0.00073 0.00070 2.03092 A3 2.23413 0.00011 0.00008 -0.00037 -0.00029 2.23384 A4 1.89021 -0.00035 -0.00014 -0.00125 -0.00139 1.88882 A5 2.02995 -0.00012 -0.00040 0.00008 -0.00032 2.02963 A6 2.23417 0.00043 0.00009 0.00011 0.00019 2.23436 A7 2.16671 0.00019 0.00004 0.00039 0.00043 2.16714 A8 2.03553 -0.00014 0.00001 -0.00050 -0.00049 2.03503 A9 2.08062 -0.00006 -0.00004 0.00015 0.00010 2.08072 A10 2.07720 -0.00003 -0.00007 -0.00016 -0.00023 2.07698 A11 2.15889 0.00016 0.00020 0.00038 0.00059 2.15948 A12 2.04682 -0.00013 -0.00014 -0.00021 -0.00035 2.04647 A13 2.06811 -0.00005 -0.00012 -0.00011 -0.00023 2.06788 A14 2.13747 0.00009 0.00024 0.00013 0.00037 2.13784 A15 2.07748 -0.00004 -0.00012 -0.00001 -0.00013 2.07735 A16 2.05653 -0.00010 -0.00032 -0.00011 -0.00043 2.05610 A17 2.11127 0.00004 0.00018 0.00020 0.00038 2.11165 A18 2.11526 0.00005 0.00014 -0.00009 0.00004 2.11531 A19 2.08168 -0.00003 -0.00011 -0.00001 -0.00013 2.08156 A20 2.13116 0.00007 0.00026 0.00009 0.00035 2.13151 A21 2.07032 -0.00004 -0.00014 -0.00008 -0.00022 2.07010 A22 2.08333 0.00002 -0.00007 -0.00010 -0.00016 2.08316 A23 2.13898 0.00001 0.00011 0.00006 0.00017 2.13916 A24 2.06082 -0.00003 -0.00005 0.00005 -0.00000 2.06082 A25 1.94763 0.00005 0.00018 0.00032 0.00050 1.94814 A26 1.94675 0.00002 0.00013 0.00012 0.00026 1.94701 A27 1.92455 -0.00001 -0.00002 0.00015 0.00013 1.92468 A28 1.85858 -0.00002 -0.00014 -0.00019 -0.00033 1.85825 A29 1.89975 -0.00002 -0.00004 -0.00015 -0.00019 1.89956 A30 1.88406 -0.00002 -0.00014 -0.00029 -0.00042 1.88364 A31 1.93414 0.00003 0.00014 0.00024 0.00038 1.93452 A32 1.94005 0.00001 0.00008 0.00018 0.00025 1.94030 A33 1.94098 0.00001 0.00007 0.00015 0.00022 1.94120 A34 1.87301 -0.00002 -0.00013 -0.00023 -0.00036 1.87265 A35 1.87805 -0.00002 -0.00015 -0.00036 -0.00051 1.87754 A36 1.89505 -0.00001 -0.00002 -0.00001 -0.00003 1.89501 A37 1.94632 0.00003 0.00021 0.00025 0.00046 1.94678 A38 1.92660 0.00001 0.00004 0.00011 0.00015 1.92675 A39 1.93623 0.00002 0.00008 0.00019 0.00027 1.93650 A40 1.89270 -0.00003 -0.00013 -0.00020 -0.00034 1.89236 A41 1.86209 -0.00003 -0.00018 -0.00018 -0.00036 1.86173 A42 1.89788 -0.00001 -0.00004 -0.00019 -0.00023 1.89765 A43 2.14169 0.00010 0.00005 -0.00073 -0.00067 2.14101 A44 2.05444 -0.00009 -0.00006 0.00041 0.00036 2.05480 A45 2.08613 -0.00001 0.00001 0.00025 0.00026 2.08639 A46 2.07343 -0.00004 -0.00010 -0.00022 -0.00032 2.07311 A47 2.15297 0.00010 0.00018 0.00020 0.00037 2.15334 A48 2.05678 -0.00006 -0.00008 0.00001 -0.00007 2.05672 A49 2.06673 -0.00004 -0.00015 0.00003 -0.00012 2.06661 A50 2.13585 0.00008 0.00027 0.00007 0.00034 2.13619 A51 2.08055 -0.00003 -0.00012 -0.00011 -0.00022 2.08033 A52 2.05952 -0.00010 -0.00034 0.00008 -0.00026 2.05927 A53 2.10397 0.00012 0.00015 -0.00005 0.00010 2.10407 A54 2.11953 -0.00002 0.00019 -0.00004 0.00015 2.11967 A55 2.08328 -0.00004 -0.00014 0.00033 0.00019 2.08347 A56 2.12902 0.00008 0.00028 -0.00022 0.00006 2.12908 A57 2.07088 -0.00004 -0.00014 -0.00010 -0.00024 2.07064 A58 2.08236 -0.00000 -0.00012 0.00002 -0.00010 2.08226 A59 2.12844 0.00004 0.00015 -0.00086 -0.00071 2.12774 A60 2.07219 -0.00004 -0.00002 0.00085 0.00082 2.07301 A61 1.94399 0.00000 0.00016 -0.00092 -0.00076 1.94324 A62 1.92170 -0.00001 0.00001 0.00011 0.00013 1.92183 A63 1.94777 0.00005 0.00022 0.00114 0.00135 1.94912 A64 1.89164 -0.00001 -0.00018 -0.00007 -0.00025 1.89139 A65 1.86092 -0.00003 -0.00017 -0.00036 -0.00053 1.86040 A66 1.89564 -0.00001 -0.00007 0.00007 0.00000 1.89565 A67 1.93967 0.00003 0.00008 0.00042 0.00050 1.94017 A68 1.94105 0.00000 0.00000 0.00039 0.00039 1.94144 A69 1.93427 0.00002 0.00021 -0.00051 -0.00030 1.93397 A70 1.89144 -0.00001 -0.00020 0.00028 0.00008 1.89152 A71 1.87291 -0.00003 -0.00017 -0.00005 -0.00022 1.87269 A72 1.88200 -0.00002 0.00006 -0.00056 -0.00049 1.88150 A73 1.93925 0.00003 0.00005 -0.00118 -0.00113 1.93812 A74 1.92991 -0.00000 0.00001 0.00080 0.00080 1.93071 A75 1.93267 0.00003 0.00026 0.00049 0.00075 1.93342 A76 1.89099 -0.00001 -0.00006 0.00060 0.00054 1.89153 A77 1.86658 -0.00004 -0.00017 -0.00098 -0.00116 1.86542 A78 1.90268 -0.00002 -0.00010 0.00025 0.00015 1.90283 A79 2.16712 -0.00021 -0.00016 -0.00024 -0.00040 2.16672 A80 2.03527 0.00016 0.00015 0.00002 0.00017 2.03544 A81 2.08050 0.00005 0.00001 0.00025 0.00027 2.08077 A82 2.07697 -0.00002 -0.00008 -0.00013 -0.00021 2.07676 A83 2.16014 -0.00010 0.00007 0.00003 0.00010 2.16024 A84 2.04578 0.00012 0.00002 0.00013 0.00015 2.04592 A85 2.06851 -0.00003 -0.00012 -0.00007 -0.00019 2.06833 A86 2.13782 0.00004 0.00022 0.00005 0.00027 2.13808 A87 2.07673 -0.00002 -0.00010 0.00002 -0.00007 2.07666 A88 2.05647 -0.00008 -0.00030 -0.00007 -0.00037 2.05611 A89 2.11516 0.00002 0.00011 -0.00013 -0.00002 2.11514 A90 2.11142 0.00006 0.00019 0.00019 0.00038 2.11180 A91 2.08250 -0.00002 -0.00012 -0.00003 -0.00015 2.08235 A92 2.13088 0.00006 0.00025 0.00012 0.00036 2.13124 A93 2.06979 -0.00003 -0.00013 -0.00008 -0.00021 2.06958 A94 2.08366 -0.00005 -0.00010 -0.00022 -0.00032 2.08334 A95 2.13814 0.00006 0.00013 0.00022 0.00035 2.13849 A96 2.06133 -0.00001 -0.00002 0.00000 -0.00002 2.06131 A97 1.94766 0.00004 0.00019 0.00025 0.00044 1.94810 A98 1.94704 0.00002 0.00014 0.00006 0.00019 1.94723 A99 1.92432 0.00001 0.00000 0.00022 0.00022 1.92454 A100 1.85885 -0.00005 -0.00020 -0.00028 -0.00049 1.85836 A101 1.89964 -0.00001 -0.00001 -0.00006 -0.00007 1.89957 A102 1.88380 -0.00001 -0.00013 -0.00022 -0.00035 1.88346 A103 1.93396 0.00003 0.00013 0.00026 0.00039 1.93436 A104 1.94049 0.00000 0.00005 0.00011 0.00016 1.94065 A105 1.94069 0.00001 0.00009 0.00020 0.00030 1.94099 A106 1.87816 -0.00002 -0.00015 -0.00042 -0.00057 1.87759 A107 1.87331 -0.00002 -0.00012 -0.00018 -0.00030 1.87300 A108 1.89467 -0.00000 -0.00003 -0.00001 -0.00003 1.89464 A109 1.94627 0.00004 0.00021 0.00033 0.00054 1.94681 A110 1.92658 0.00001 0.00005 0.00010 0.00014 1.92672 A111 1.93624 0.00001 0.00007 0.00017 0.00024 1.93648 A112 1.89278 -0.00003 -0.00013 -0.00022 -0.00035 1.89243 A113 1.86208 -0.00002 -0.00016 -0.00020 -0.00036 1.86172 A114 1.89785 -0.00001 -0.00004 -0.00020 -0.00025 1.89761 A115 2.14239 -0.00045 -0.00027 -0.00131 -0.00158 2.14081 A116 2.05391 0.00034 0.00024 0.00077 0.00102 2.05492 A117 2.08599 0.00011 0.00002 0.00048 0.00050 2.08648 A118 2.07339 0.00002 -0.00004 -0.00021 -0.00024 2.07315 A119 2.15348 -0.00030 -0.00004 -0.00041 -0.00045 2.15303 A120 2.05630 0.00029 0.00008 0.00061 0.00069 2.05699 A121 2.06666 0.00000 -0.00013 0.00011 -0.00002 2.06664 A122 2.13596 -0.00001 0.00022 -0.00008 0.00015 2.13610 A123 2.08050 0.00001 -0.00009 -0.00003 -0.00013 2.08038 A124 2.05947 -0.00008 -0.00034 0.00014 -0.00020 2.05927 A125 2.10401 0.00010 0.00015 -0.00008 0.00006 2.10407 A126 2.11954 -0.00002 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-0.00898 -0.00004 -0.00085 -0.00079 -0.00164 -0.01063 D158 -3.13847 -0.00006 -0.00082 -0.00102 -0.00184 -3.14031 D159 1.37775 -0.00006 -0.00037 0.00138 0.00101 1.37876 D160 -2.80683 -0.00003 -0.00047 0.00121 0.00074 -2.80610 D161 -0.70019 -0.00001 -0.00037 0.00198 0.00161 -0.69858 D162 -1.76042 -0.00000 0.00023 0.00258 0.00282 -1.75760 D163 0.33818 0.00002 0.00013 0.00242 0.00254 0.34072 D164 2.44483 0.00004 0.00023 0.00319 0.00342 2.44824 D165 -0.00338 0.00000 -0.00014 -0.00053 -0.00067 -0.00405 D166 3.11862 0.00002 -0.00003 -0.00098 -0.00101 3.11761 D167 -3.13278 -0.00002 -0.00010 -0.00076 -0.00086 -3.13364 D168 -0.01077 -0.00000 0.00000 -0.00121 -0.00121 -0.01198 D169 3.13139 0.00002 -0.00005 0.00195 0.00190 3.13329 D170 -0.00622 -0.00001 0.00055 -0.00004 0.00051 -0.00571 D171 0.00957 -0.00000 -0.00016 0.00241 0.00225 0.01182 D172 -3.12804 -0.00003 0.00044 0.00042 0.00086 -3.12718 D173 -1.21697 -0.00002 0.00695 -0.02152 -0.01458 -1.23154 D174 2.97281 -0.00001 0.00671 -0.02069 -0.01398 2.95883 D175 0.86402 -0.00002 0.00692 -0.02167 -0.01475 0.84927 D176 1.90435 0.00000 0.00705 -0.02199 -0.01494 1.88942 D177 -0.18905 0.00001 0.00681 -0.02115 -0.01434 -0.20339 D178 -2.29784 -0.00000 0.00703 -0.02213 -0.01511 -2.31295 D179 0.01243 0.00002 -0.00056 0.00098 0.00042 0.01284 D180 -3.10865 0.00001 -0.00092 -0.00005 -0.00097 -3.10962 D181 -3.12521 -0.00001 0.00004 -0.00100 -0.00096 -3.12617 D182 0.03689 -0.00002 -0.00032 -0.00203 -0.00235 0.03455 D183 0.99118 -0.00002 0.00230 0.00585 0.00815 0.99933 D184 3.09182 -0.00001 0.00227 0.00624 0.00851 3.10033 D185 -1.08060 -0.00000 0.00232 0.00767 0.00998 -1.07061 D186 -2.17149 -0.00001 0.00267 0.00692 0.00958 -2.16191 D187 -0.07085 -0.00000 0.00263 0.00731 0.00994 -0.06091 D188 2.03992 0.00000 0.00268 0.00874 0.01142 2.05133 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.054276 0.001800 NO RMS Displacement 0.009608 0.001200 NO Predicted change in Energy=-3.942986D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 16:16:32 2016, MaxMem= 2147483648 cpu: 17.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.05D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.662160 -0.897323 -0.521363 2 15 0 -1.662604 -0.896069 0.523525 3 6 0 3.356289 -1.524935 -0.203505 4 6 0 3.709840 -2.342039 0.903699 5 6 0 5.044433 -2.738446 1.056344 6 1 0 5.308528 -3.356024 1.915670 7 6 0 6.048125 -2.356165 0.161953 8 6 0 5.685831 -1.544694 -0.916387 9 1 0 6.451061 -1.228101 -1.626121 10 6 0 4.365935 -1.126951 -1.123182 11 6 0 2.727835 -2.793068 1.962248 12 1 0 2.029178 -1.990999 2.233896 13 6 0 7.473072 -2.825043 0.344743 14 1 0 7.614057 -3.827520 -0.087851 15 6 0 4.075624 -0.250355 -2.323146 16 1 0 3.810445 0.771950 -2.021126 17 6 0 1.700282 0.933330 -0.418878 18 6 0 2.454985 1.630572 0.561023 19 6 0 2.470899 3.029371 0.529585 20 1 0 3.048382 3.559119 1.288788 21 6 0 1.765109 3.765074 -0.426867 22 6 0 1.027248 3.061865 -1.380823 23 1 0 0.462743 3.612843 -2.132511 24 6 0 0.985791 1.664656 -1.402562 25 6 0 3.255352 0.939351 1.641777 26 1 0 4.212411 0.566468 1.253566 27 6 0 1.786286 5.275072 -0.403178 28 1 0 2.812718 5.656022 -0.308782 29 6 0 0.199112 0.977700 -2.493088 30 1 0 -0.553886 0.304249 -2.070224 31 6 0 -3.355944 -1.524146 0.203047 32 6 0 -3.706527 -2.341499 -0.903635 33 6 0 -5.041026 -2.741302 -1.057001 34 1 0 -5.303503 -3.360433 -1.915604 35 6 0 -6.045811 -2.360700 -0.164620 36 6 0 -5.686169 -1.547014 0.914230 37 1 0 -6.452351 -1.230879 1.623283 38 6 0 -4.368057 -1.127239 1.122010 39 6 0 -2.723639 -2.790349 -1.962309 40 1 0 -2.022779 -1.988696 -2.229413 41 6 0 -7.470950 -2.830230 -0.344150 42 1 0 -7.670903 -3.719419 0.273342 43 6 0 -4.079667 -0.249622 2.321763 44 1 0 -3.812209 0.771927 2.019294 45 6 0 -1.700775 0.934413 0.419795 46 6 0 -2.455651 1.630665 -0.560548 47 6 0 -2.472356 3.029495 -0.529922 48 1 0 -3.050115 3.558508 -1.289425 49 6 0 -1.767013 3.766061 0.426221 50 6 0 -1.028407 3.063720 1.380280 51 1 0 -0.463787 3.615377 2.131380 52 6 0 -0.986123 1.666544 1.402678 53 6 0 -3.254777 0.938012 -1.641320 54 1 0 -4.211141 0.563334 -1.253084 55 6 0 -1.789352 5.276031 0.402044 56 1 0 -1.219335 5.661454 -0.455722 57 6 0 -0.197722 0.980410 2.492431 58 1 0 0.555224 0.307463 2.068665 59 14 0 -0.000516 -2.253890 0.001661 60 1 0 -1.346660 5.694666 1.314424 61 1 0 -2.816231 5.656224 0.309331 62 1 0 -4.957267 -0.198470 2.977665 63 1 0 -3.229837 -0.640157 2.899228 64 1 0 -7.671018 -3.100409 -1.388925 65 1 0 -8.186139 -2.054126 -0.040819 66 1 0 -2.113208 -3.634814 -1.614544 67 1 0 -3.257924 -3.109677 -2.866194 68 1 0 -0.311744 1.715049 -3.123792 69 1 0 0.859292 0.363560 -3.122584 70 1 0 1.344851 5.693071 -1.316456 71 1 0 1.214460 5.660382 0.453448 72 1 0 3.463444 1.637562 2.462049 73 1 0 2.723380 0.072591 2.047156 74 1 0 0.313354 1.718212 3.122428 75 1 0 -0.856715 0.365831 3.122759 76 1 0 -3.464192 1.635794 -2.461613 77 1 0 -2.721149 0.072228 -2.046668 78 1 0 2.114877 -3.634579 1.611795 79 1 0 3.262867 -3.117385 2.863883 80 1 0 4.951566 -0.201149 -2.981416 81 1 0 3.223701 -0.640327 -2.897909 82 1 0 7.736190 -2.888765 1.408999 83 1 0 8.180757 -2.147888 -0.150446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244801 0.0643755 0.0495297 Leave Link 202 at Mon Jul 4 16:16:32 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5238.7810082574 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1976058493 Hartrees. Nuclear repulsion after empirical dispersion term = 5238.5834024081 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 16:16:32 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.39D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0861135986 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1086 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 16:20:47 2016, MaxMem= 2147483648 cpu: 1995.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 16:20:48 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000434 0.000224 -0.000490 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58296530103 Leave Link 401 at Mon Jul 4 16:21:26 2016, MaxMem= 2147483648 cpu: 300.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93170402720 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93170402720 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=3.52D-03 OVMax= 2.63D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.03D-05 CP: 1.00D+00 E= -2369.93201963984 Delta-E= -0.000315612638 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93201963984 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 2.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-02 0.995D+00 Coeff: 0.521D-02 0.995D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=6.11D-04 DE=-3.16D-04 OVMax= 2.27D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93224754437 Delta-E= -0.000227904532 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93224754437 IErMin= 1 ErrMin= 6.50D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=6.11D-04 DE=-2.28D-04 OVMax= 5.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 E= -2369.93218462973 Delta-E= 0.000062914643 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93224754437 IErMin= 1 ErrMin= 6.50D-05 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 4.45D-01 WtEn= 5.55D-01 Coeff-Com: 0.684D+00 0.316D+00 Coeff-En: 0.772D+00 0.228D+00 Coeff: 0.733D+00 0.267D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.86D-06 MaxDP=1.12D-03 DE= 6.29D-05 OVMax= 4.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.33D-06 CP: 1.00D+00 9.20D-01 E= -2369.93226913309 Delta-E= -0.000084503356 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93226913309 IErMin= 3 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D+00 0.872D-01 0.791D+00 Coeff: 0.121D+00 0.872D-01 0.791D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.97D-04 DE=-8.45D-05 OVMax= 6.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 9.41D-01 9.69D-01 E= -2369.93226653107 Delta-E= 0.000002602013 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93226913309 IErMin= 3 ErrMin= 3.07D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-02 0.259D-01 0.647D+00 0.332D+00 Coeff: -0.513D-02 0.259D-01 0.647D+00 0.332D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.31D-04 DE= 2.60D-06 OVMax= 4.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.00D+00 9.45D-01 9.90D-01 3.94D-01 E= -2369.93227007762 Delta-E= -0.000003546547 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227007762 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.139D-01 0.426D+00 0.243D+00 0.328D+00 Coeff: -0.111D-01 0.139D-01 0.426D+00 0.243D+00 0.328D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=4.79D-05 DE=-3.55D-06 OVMax= 1.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 9.46D-01 9.88D-01 4.20D-01 6.13D-01 E= -2369.93227027446 Delta-E= -0.000000196843 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227027446 IErMin= 6 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02 0.645D-02 0.208D+00 0.124D+00 0.228D+00 0.440D+00 Coeff: -0.645D-02 0.645D-02 0.208D+00 0.124D+00 0.228D+00 0.440D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.62D-05 DE=-1.97D-07 OVMax= 5.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 9.47D-01 9.90D-01 4.11D-01 6.47D-01 CP: 8.01D-01 E= -2369.93227028529 Delta-E= -0.000000010825 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227028529 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.228D-02 0.755D-01 0.472D-01 0.113D+00 0.337D+00 Coeff-Com: 0.428D+00 Coeff: -0.259D-02 0.228D-02 0.755D-01 0.472D-01 0.113D+00 0.337D+00 Coeff: 0.428D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=7.26D-06 DE=-1.08D-08 OVMax= 2.56D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 9.47D-01 9.89D-01 4.14D-01 6.41D-01 CP: 8.29D-01 6.08D-01 E= -2369.93227028787 Delta-E= -0.000000002586 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227028787 IErMin= 8 ErrMin= 4.93D-07 ErrMax= 4.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-03 0.780D-03 0.267D-01 0.176D-01 0.521D-01 0.187D+00 Coeff-Com: 0.319D+00 0.398D+00 Coeff: -0.990D-03 0.780D-03 0.267D-01 0.176D-01 0.521D-01 0.187D+00 Coeff: 0.319D+00 0.398D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.03D-06 DE=-2.59D-09 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 9.47D-01 9.89D-01 4.15D-01 6.49D-01 CP: 8.12D-01 6.47D-01 6.01D-01 E= -2369.93227028833 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93227028833 IErMin= 9 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.225D-03 0.895D-02 0.638D-02 0.229D-01 0.933D-01 Coeff-Com: 0.185D+00 0.321D+00 0.363D+00 Coeff: -0.373D-03 0.225D-03 0.895D-02 0.638D-02 0.229D-01 0.933D-01 Coeff: 0.185D+00 0.321D+00 0.363D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.49D-06 DE=-4.54D-10 OVMax= 4.58D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.83D-09 CP: 1.00D+00 9.47D-01 9.89D-01 4.15D-01 6.48D-01 CP: 8.20D-01 6.31D-01 6.44D-01 5.39D-01 E= -2369.93227028842 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.93227028842 IErMin=10 ErrMin= 6.75D-08 ErrMax= 6.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-12 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.144D-04 0.214D-02 0.173D-02 0.783D-02 0.364D-01 Coeff-Com: 0.801D-01 0.160D+00 0.255D+00 0.456D+00 Coeff: -0.118D-03 0.144D-04 0.214D-02 0.173D-02 0.783D-02 0.364D-01 Coeff: 0.801D-01 0.160D+00 0.255D+00 0.456D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=4.60D-07 DE=-9.55D-11 OVMax= 1.55D-06 SCF Done: E(RB97D) = -2369.93227029 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0032 KE= 2.362472812209D+03 PE=-1.603669100702D+04 EE= 6.065702522116D+03 Leave Link 502 at Mon Jul 4 16:26:12 2016, MaxMem= 2147483648 cpu: 2264.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 16:26:13 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 16:26:13 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 16:27:33 2016, MaxMem= 2147483648 cpu: 425.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-4.64774910D-04 8.54667048D-01 5.03057394D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000221026 -0.000049421 -0.000143891 2 15 -0.000213788 0.000018259 0.000042814 3 6 0.000025341 -0.000138103 0.000004827 4 6 -0.000074347 0.000040381 0.000073033 5 6 0.000001313 0.000064418 0.000025438 6 1 0.000008897 0.000034670 0.000032290 7 6 0.000104203 0.000041135 0.000014143 8 6 0.000046800 -0.000007045 -0.000030157 9 1 0.000037376 -0.000020864 -0.000028902 10 6 -0.000071320 -0.000128863 -0.000073072 11 6 0.000073276 -0.000022970 -0.000050036 12 1 -0.000036385 -0.000023414 0.000024556 13 6 -0.000124787 -0.000061203 -0.000035606 14 1 0.000021007 0.000058115 -0.000025756 15 6 0.000008831 0.000074449 0.000097077 16 1 -0.000018602 -0.000028457 0.000004416 17 6 -0.000142735 0.000045423 -0.000026418 18 6 0.000027327 0.000070667 0.000050620 19 6 0.000083382 0.000004450 0.000029870 20 1 0.000015337 -0.000021144 0.000054233 21 6 -0.000028642 -0.000122802 -0.000059982 22 6 -0.000032652 -0.000089233 -0.000005180 23 1 -0.000011151 -0.000016114 -0.000048254 24 6 -0.000064154 -0.000024868 -0.000141004 25 6 -0.000146120 0.000033479 -0.000037744 26 1 0.000107804 0.000009668 -0.000050421 27 6 0.000002151 0.000149608 0.000004712 28 1 0.000074606 -0.000032372 0.000004215 29 6 0.000199160 -0.000073826 0.000038370 30 1 0.000001029 0.000061565 0.000082173 31 6 -0.000033706 -0.000179066 0.000005875 32 6 0.000088149 -0.000024486 -0.000087428 33 6 -0.000014629 0.000034181 -0.000043545 34 1 -0.000010629 0.000025079 -0.000037394 35 6 -0.000097021 0.000047909 -0.000035690 36 6 -0.000047202 0.000018090 0.000050199 37 1 -0.000035547 -0.000011740 0.000035473 38 6 0.000036784 -0.000100849 0.000121728 39 6 -0.000029513 -0.000014208 0.000081918 40 1 0.000043456 -0.000050541 0.000015584 41 6 0.000130502 -0.000039853 0.000030737 42 1 -0.000030318 0.000050745 0.000036061 43 6 -0.000021518 0.000032727 -0.000102230 44 1 0.000014744 -0.000027120 0.000009142 45 6 0.000091088 0.000025698 0.000040171 46 6 -0.000025337 0.000085287 -0.000004826 47 6 -0.000072281 -0.000024904 -0.000040263 48 1 -0.000018275 -0.000036215 -0.000041729 49 6 0.000021640 -0.000114642 0.000094148 50 6 0.000029871 -0.000086671 0.000044512 51 1 0.000010767 0.000001040 0.000045282 52 6 0.000040952 0.000045289 0.000131401 53 6 0.000187045 0.000085073 0.000036986 54 1 -0.000119228 0.000050219 0.000071112 55 6 0.000007357 0.000143688 -0.000055401 56 1 0.000038039 -0.000006795 -0.000041570 57 6 -0.000166009 -0.000089636 -0.000042511 58 1 0.000011500 0.000033017 -0.000111823 59 14 -0.000037936 0.000135558 -0.000040391 60 1 0.000003686 -0.000029514 0.000036830 61 1 -0.000079272 -0.000031633 0.000006860 62 1 -0.000038017 0.000007018 0.000039487 63 1 0.000055220 0.000023029 0.000047838 64 1 -0.000012619 0.000017123 -0.000050838 65 1 -0.000052148 -0.000035014 0.000023969 66 1 0.000053173 0.000058556 -0.000001903 67 1 -0.000014652 0.000011845 -0.000056731 68 1 -0.000010369 -0.000052806 -0.000072458 69 1 -0.000005848 0.000089461 -0.000016462 70 1 -0.000004914 -0.000039385 -0.000023588 71 1 -0.000040226 0.000000108 0.000047682 72 1 0.000005181 -0.000034709 0.000067996 73 1 0.000072326 0.000019821 0.000021424 74 1 0.000007181 -0.000028663 0.000089573 75 1 0.000015176 0.000086823 -0.000021875 76 1 -0.000016474 -0.000042758 -0.000054371 77 1 -0.000047167 0.000050642 -0.000044811 78 1 -0.000038099 0.000063781 -0.000014511 79 1 0.000019399 0.000031485 0.000052122 80 1 0.000037572 -0.000008464 -0.000040473 81 1 -0.000062595 0.000004993 -0.000051081 82 1 0.000023484 0.000019680 0.000052905 83 1 0.000043071 -0.000033879 -0.000029480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221026 RMS 0.000063639 Leave Link 716 at Mon Jul 4 16:27:33 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001368227 RMS 0.000102378 Search for a local minimum. Step number 35 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10238D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 2.70D-06 DEPred=-3.94D-06 R=-6.84D-01 Trust test=-6.84D-01 RLast= 7.20D-02 DXMaxT set to 7.33D-02 ITU= -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00028 0.00040 0.00271 0.00333 0.00461 Eigenvalues --- 0.00474 0.00491 0.00492 0.00505 0.00508 Eigenvalues --- 0.00516 0.00527 0.00716 0.01134 0.01215 Eigenvalues --- 0.01258 0.01271 0.01287 0.01322 0.01350 Eigenvalues --- 0.01359 0.01378 0.01392 0.01423 0.01432 Eigenvalues --- 0.01483 0.01502 0.01510 0.01585 0.01681 Eigenvalues --- 0.01721 0.01881 0.01921 0.01941 0.01968 Eigenvalues --- 0.02001 0.02029 0.02035 0.02039 0.02047 Eigenvalues --- 0.02049 0.02051 0.02054 0.02058 0.02071 Eigenvalues --- 0.02084 0.02112 0.02225 0.02326 0.02598 Eigenvalues --- 0.02895 0.03207 0.03606 0.05830 0.06826 Eigenvalues --- 0.06959 0.06995 0.07007 0.07012 0.07021 Eigenvalues --- 0.07033 0.07040 0.07048 0.07058 0.07072 Eigenvalues --- 0.07082 0.07092 0.07096 0.07110 0.07118 Eigenvalues --- 0.07119 0.07123 0.07137 0.07140 0.07144 Eigenvalues --- 0.07153 0.07172 0.07281 0.10933 0.14795 Eigenvalues --- 0.15207 0.15663 0.15773 0.15862 0.15983 Eigenvalues --- 0.15985 0.15992 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16008 0.16009 0.16012 0.16019 Eigenvalues --- 0.16025 0.16035 0.16047 0.16073 0.16101 Eigenvalues --- 0.16159 0.16198 0.16649 0.18647 0.19215 Eigenvalues --- 0.19644 0.20530 0.21033 0.22895 0.23353 Eigenvalues --- 0.23444 0.23458 0.23473 0.23490 0.23493 Eigenvalues --- 0.23502 0.23865 0.23922 0.24031 0.24147 Eigenvalues --- 0.24393 0.24462 0.24823 0.24944 0.24972 Eigenvalues --- 0.24980 0.24992 0.24993 0.24995 0.24998 Eigenvalues --- 0.25007 0.25032 0.25145 0.25384 0.27328 Eigenvalues --- 0.28012 0.28178 0.28856 0.29786 0.29947 Eigenvalues --- 0.30072 0.30211 0.30278 0.30295 0.30357 Eigenvalues --- 0.30369 0.30396 0.30494 0.30796 0.31159 Eigenvalues --- 0.32170 0.32838 0.33172 0.33211 0.33241 Eigenvalues --- 0.33254 0.33305 0.33317 0.33350 0.33350 Eigenvalues --- 0.33368 0.33391 0.33413 0.33419 0.33420 Eigenvalues --- 0.33425 0.33431 0.33445 0.33460 0.33463 Eigenvalues --- 0.33466 0.33468 0.33482 0.33499 0.33503 Eigenvalues --- 0.33523 0.33536 0.33557 0.33599 0.33610 Eigenvalues --- 0.33634 0.33653 0.33892 0.33920 0.34139 Eigenvalues --- 0.34253 0.34462 0.34471 0.34529 0.34541 Eigenvalues --- 0.34548 0.34575 0.34732 0.34787 0.36175 Eigenvalues --- 0.38089 0.39189 0.39496 0.40028 0.40440 Eigenvalues --- 0.41320 0.41366 0.42355 0.42727 0.42925 Eigenvalues --- 0.43042 0.44071 0.44187 0.44417 0.44484 Eigenvalues --- 0.44659 0.44836 0.45138 0.45172 0.45209 Eigenvalues --- 0.45321 0.45497 0.45530 0.46398 0.56671 Eigenvalues --- 0.64101 0.72530 2.29500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.63385903D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.56D-06 SmlDif= 1.00D-05 RMS Error= 0.3616974004D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.04094 0.30202 0.24320 0.56784 -0.15399 Iteration 1 RMS(Cart)= 0.01678219 RMS(Int)= 0.00007243 Iteration 2 RMS(Cart)= 0.00011173 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000187 ITry= 1 IFail=0 DXMaxC= 9.45D-02 DCOld= 1.00D+10 DXMaxT= 7.33D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46650 -0.00002 -0.00028 -0.00000 -0.00028 3.46622 R2 3.46560 -0.00000 -0.00028 -0.00052 -0.00080 3.46480 R3 4.17382 -0.00034 -0.00148 -0.00041 -0.00189 4.17193 R4 3.46629 0.00005 -0.00013 0.00003 -0.00010 3.46619 R5 3.46541 0.00009 0.00003 -0.00079 -0.00077 3.46464 R6 4.17392 -0.00032 -0.00126 -0.00022 -0.00148 4.17244 R7 2.68485 -0.00017 -0.00032 -0.00018 -0.00050 2.68435 R8 2.68819 -0.00002 -0.00026 -0.00035 -0.00061 2.68758 R9 2.64668 -0.00009 -0.00034 -0.00014 -0.00048 2.64620 R10 2.85861 -0.00002 0.00003 -0.00030 -0.00027 2.85833 R11 2.06109 -0.00005 -0.00025 -0.00006 -0.00031 2.06078 R12 2.64121 -0.00011 -0.00033 -0.00015 -0.00048 2.64072 R13 2.64059 -0.00009 -0.00042 -0.00018 -0.00059 2.64000 R14 2.85576 0.00004 0.00028 -0.00065 -0.00037 2.85539 R15 2.06104 -0.00005 -0.00024 -0.00004 -0.00028 2.06076 R16 2.64521 -0.00009 -0.00030 -0.00021 -0.00051 2.64470 R17 2.86131 0.00004 0.00021 -0.00068 -0.00047 2.86083 R18 2.07460 -0.00005 -0.00026 -0.00032 -0.00057 2.07402 R19 2.07584 -0.00007 -0.00039 -0.00004 -0.00043 2.07541 R20 2.07387 -0.00006 -0.00032 -0.00025 -0.00056 2.07331 R21 2.08039 -0.00006 -0.00034 -0.00006 -0.00040 2.07999 R22 2.07520 -0.00006 -0.00029 -0.00021 -0.00050 2.07470 R23 2.07403 -0.00006 -0.00032 -0.00013 -0.00045 2.07358 R24 2.07581 -0.00003 -0.00032 0.00006 -0.00025 2.07556 R25 2.07269 -0.00005 -0.00031 -0.00020 -0.00051 2.07219 R26 2.07715 -0.00008 -0.00033 -0.00014 -0.00047 2.07668 R27 2.68310 -0.00005 -0.00007 -0.00061 -0.00068 2.68241 R28 2.68113 -0.00005 -0.00029 0.00074 0.00045 2.68158 R29 2.64419 -0.00004 -0.00030 0.00021 -0.00009 2.64410 R30 2.85743 -0.00004 0.00016 -0.00058 -0.00042 2.85701 R31 2.06189 -0.00006 -0.00027 -0.00004 -0.00031 2.06158 R32 2.64170 -0.00012 -0.00042 0.00032 -0.00010 2.64160 R33 2.63816 -0.00011 -0.00042 -0.00021 -0.00062 2.63754 R34 2.85411 0.00007 0.00038 -0.00045 -0.00007 2.85404 R35 2.05909 -0.00004 -0.00028 0.00023 -0.00006 2.05903 R36 2.64182 -0.00012 -0.00024 -0.00013 -0.00037 2.64146 R37 2.85344 0.00011 0.00059 -0.00057 0.00002 2.85345 R38 2.07501 -0.00012 -0.00052 0.00045 -0.00007 2.07494 R39 2.07323 -0.00008 -0.00039 -0.00016 -0.00056 2.07268 R40 2.06888 0.00001 0.00000 -0.00045 -0.00045 2.06843 R41 2.07663 -0.00008 -0.00021 -0.00009 -0.00030 2.07633 R42 2.07325 -0.00004 -0.00035 -0.00008 -0.00044 2.07281 R43 2.07806 -0.00006 -0.00024 -0.00038 -0.00062 2.07744 R44 2.06954 -0.00006 -0.00027 0.00001 -0.00026 2.06928 R45 2.07220 -0.00008 -0.00037 0.00011 -0.00026 2.07193 R46 2.07807 -0.00005 -0.00013 -0.00043 -0.00056 2.07751 R47 2.68296 -0.00004 -0.00029 -0.00014 -0.00044 2.68252 R48 2.69006 -0.00007 -0.00024 -0.00029 -0.00053 2.68953 R49 2.64848 -0.00009 -0.00027 -0.00025 -0.00052 2.64796 R50 2.85863 -0.00002 0.00006 -0.00041 -0.00035 2.85828 R51 2.06094 -0.00005 -0.00025 -0.00005 -0.00030 2.06064 R52 2.63940 -0.00012 -0.00042 -0.00007 -0.00049 2.63891 R53 2.64247 -0.00012 -0.00036 -0.00029 -0.00065 2.64183 R54 2.85575 0.00004 0.00027 -0.00064 -0.00037 2.85538 R55 2.06122 -0.00005 -0.00022 -0.00008 -0.00031 2.06091 R56 2.64346 -0.00010 -0.00038 -0.00009 -0.00048 2.64298 R57 2.86141 0.00003 0.00015 -0.00055 -0.00040 2.86102 R58 2.07457 -0.00007 -0.00023 -0.00040 -0.00063 2.07394 R59 2.07585 -0.00008 -0.00039 -0.00003 -0.00042 2.07543 R60 2.07392 -0.00006 -0.00032 -0.00023 -0.00054 2.07337 R61 2.08036 -0.00006 -0.00035 -0.00004 -0.00040 2.07996 R62 2.07404 -0.00006 -0.00033 -0.00014 -0.00047 2.07357 R63 2.07512 -0.00007 -0.00028 -0.00020 -0.00048 2.07465 R64 2.07576 -0.00003 -0.00027 -0.00004 -0.00031 2.07545 R65 2.07268 -0.00005 -0.00030 -0.00020 -0.00051 2.07218 R66 2.07715 -0.00007 -0.00033 -0.00014 -0.00048 2.07667 R67 2.68293 0.00013 0.00002 -0.00065 -0.00063 2.68230 R68 2.68101 0.00000 -0.00010 0.00014 0.00005 2.68106 R69 2.64423 -0.00005 -0.00033 0.00026 -0.00007 2.64416 R70 2.85745 -0.00004 0.00011 -0.00056 -0.00045 2.85700 R71 2.06189 -0.00006 -0.00025 -0.00008 -0.00033 2.06155 R72 2.64173 -0.00013 -0.00048 0.00044 -0.00004 2.64169 R73 2.63822 -0.00014 -0.00051 -0.00002 -0.00053 2.63768 R74 2.85411 0.00008 0.00036 -0.00042 -0.00006 2.85405 R75 2.05908 -0.00004 -0.00028 0.00023 -0.00004 2.05904 R76 2.64183 -0.00015 -0.00024 -0.00012 -0.00037 2.64146 R77 2.85337 0.00013 0.00064 -0.00082 -0.00018 2.85319 R78 2.07504 -0.00014 -0.00045 0.00024 -0.00021 2.07482 R79 2.07323 -0.00007 -0.00037 -0.00020 -0.00057 2.07265 R80 2.06892 -0.00003 -0.00018 0.00002 -0.00016 2.06876 R81 2.07804 -0.00005 -0.00023 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-0.00166 -0.00371 -0.69943 D118 1.38109 0.00001 -0.00191 -0.00172 -0.00363 1.37746 D119 -2.80937 -0.00000 -0.00188 -0.00179 -0.00367 -2.81304 D120 2.42073 -0.00002 -0.00295 0.00018 -0.00276 2.41797 D121 -1.78565 -0.00000 -0.00281 0.00013 -0.00268 -1.78833 D122 0.30708 -0.00002 -0.00278 0.00006 -0.00272 0.30436 D123 0.00280 -0.00000 -0.00003 -0.00009 -0.00013 0.00267 D124 -3.12147 -0.00001 -0.00027 0.00023 -0.00004 -3.12151 D125 -3.12189 0.00000 0.00011 -0.00048 -0.00037 -3.12226 D126 0.03702 0.00000 -0.00012 -0.00015 -0.00027 0.03674 D127 3.13604 -0.00000 -0.00021 0.00038 0.00017 3.13621 D128 -0.01193 0.00000 0.00006 -0.00008 -0.00002 -0.01195 D129 -0.02284 0.00000 0.00002 0.00005 0.00007 -0.02277 D130 3.11238 0.00001 0.00029 -0.00041 -0.00012 3.11226 D131 1.67704 -0.00001 0.00630 -0.01020 -0.00389 1.67314 D132 -0.41053 -0.00001 0.00608 -0.00984 -0.00376 -0.41428 D133 -2.52414 -0.00000 0.00623 -0.01002 -0.00379 -2.52793 D134 -1.44669 -0.00001 0.00606 -0.00984 -0.00378 -1.45047 D135 2.74894 -0.00001 0.00584 -0.00948 -0.00364 2.74529 D136 0.63532 -0.00001 0.00599 -0.00967 -0.00367 0.63165 D137 0.01210 -0.00000 -0.00007 0.00020 0.00013 0.01223 D138 -3.13930 -0.00002 -0.00083 0.00063 -0.00020 -3.13950 D139 -3.13583 0.00000 0.00020 -0.00025 -0.00005 -3.13588 D140 -0.00405 -0.00001 -0.00056 0.00017 -0.00038 -0.00443 D141 1.19336 -0.00001 -0.00131 0.00571 0.00440 1.19776 D142 -2.98459 -0.00001 -0.00132 0.00550 0.00418 -2.98041 D143 -0.87967 -0.00001 -0.00125 0.00585 0.00460 -0.87507 D144 -1.93809 0.00001 -0.00053 0.00527 0.00474 -1.93335 D145 0.16714 0.00001 -0.00054 0.00506 0.00452 0.17167 D146 2.27207 0.00001 -0.00047 0.00541 0.00494 2.27701 D147 3.09416 0.00005 0.00076 0.00098 0.00175 3.09591 D148 -0.04216 0.00002 -0.00016 -0.00028 -0.00044 -0.04260 D149 0.00105 -0.00004 -0.00062 -0.00407 -0.00469 -0.00364 D150 -3.13527 -0.00007 -0.00154 -0.00533 -0.00687 3.14105 D151 -3.10578 -0.00008 0.00010 -0.00315 -0.00305 -3.10883 D152 0.01607 -0.00007 -0.00060 -0.00007 -0.00067 0.01540 D153 -0.01030 0.00003 0.00146 0.00163 0.00309 -0.00721 D154 3.11154 0.00004 0.00076 0.00471 0.00547 3.11702 D155 3.13595 0.00001 -0.00053 0.00204 0.00151 3.13746 D156 0.00627 0.00003 -0.00028 0.00328 0.00300 0.00926 D157 -0.01063 0.00004 0.00035 0.00323 0.00358 -0.00705 D158 -3.14031 0.00006 0.00059 0.00447 0.00506 -3.13525 D159 1.37876 -0.00000 -0.00179 -0.00426 -0.00605 1.37270 D160 -2.80610 0.00003 -0.00166 -0.00416 -0.00582 -2.81192 D161 -0.69858 -0.00002 -0.00236 -0.00389 -0.00625 -0.70483 D162 -1.75760 -0.00003 -0.00271 -0.00551 -0.00822 -1.76582 D163 0.34072 -0.00000 -0.00258 -0.00540 -0.00798 0.33274 D164 2.44824 -0.00005 -0.00328 -0.00514 -0.00842 2.43982 D165 -0.00405 0.00000 0.00033 0.00004 0.00037 -0.00368 D166 3.11761 -0.00000 0.00045 0.00145 0.00189 3.11950 D167 -3.13364 0.00002 0.00058 0.00129 0.00187 -3.13178 D168 -0.01198 0.00001 0.00069 0.00269 0.00339 -0.00859 D169 3.13329 -0.00002 -0.00188 0.00104 -0.00084 3.13245 D170 -0.00571 -0.00002 0.00055 -0.00263 -0.00208 -0.00779 D171 0.01182 -0.00002 -0.00200 -0.00040 -0.00240 0.00942 D172 -3.12718 -0.00001 0.00043 -0.00408 -0.00364 -3.13082 D173 -1.23154 0.00000 0.02187 -0.00509 0.01678 -1.21476 D174 2.95883 0.00000 0.02101 -0.00471 0.01630 2.97513 D175 0.84927 0.00000 0.02197 -0.00534 0.01663 0.86590 D176 1.88942 -0.00000 0.02199 -0.00364 0.01835 1.90777 D177 -0.20339 -0.00000 0.02112 -0.00325 0.01787 -0.18552 D178 -2.31295 0.00000 0.02208 -0.00388 0.01820 -2.29475 D179 0.01284 -0.00000 -0.00144 0.00179 0.00035 0.01319 D180 -3.10962 -0.00002 -0.00079 -0.00119 -0.00198 -3.11160 D181 -3.12617 0.00000 0.00098 -0.00186 -0.00089 -3.12706 D182 0.03455 -0.00001 0.00163 -0.00484 -0.00321 0.03133 D183 0.99933 0.00000 -0.00437 -0.00354 -0.00791 0.99142 D184 3.10033 -0.00002 -0.00480 -0.00256 -0.00736 3.09297 D185 -1.07061 -0.00008 -0.00612 -0.00166 -0.00778 -1.07839 D186 -2.16191 0.00001 -0.00505 -0.00049 -0.00554 -2.16744 D187 -0.06091 -0.00001 -0.00548 0.00049 -0.00499 -0.06590 D188 2.05133 -0.00007 -0.00680 0.00140 -0.00540 2.04593 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.094501 0.001800 NO RMS Displacement 0.016752 0.001200 NO Predicted change in Energy=-1.357428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 16:27:36 2016, MaxMem= 2147483648 cpu: 17.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.47D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660291 -0.896611 -0.521170 2 15 0 -1.660595 -0.895184 0.516574 3 6 0 3.353392 -1.525901 -0.202005 4 6 0 3.705460 -2.339982 0.907559 5 6 0 5.039262 -2.737655 1.061466 6 1 0 5.302008 -3.353661 1.922125 7 6 0 6.044060 -2.359417 0.166998 8 6 0 5.682809 -1.550817 -0.913440 9 1 0 6.448430 -1.237467 -1.623961 10 6 0 4.363781 -1.132232 -1.122223 11 6 0 2.722194 -2.788585 1.965763 12 1 0 2.025606 -1.985181 2.237548 13 6 0 7.468085 -2.829713 0.351706 14 1 0 7.609252 -3.831641 -0.081561 15 6 0 4.075180 -0.259362 -2.324997 16 1 0 3.815972 0.765499 -2.026974 17 6 0 1.697354 0.934031 -0.425949 18 6 0 2.455949 1.635545 0.547350 19 6 0 2.467891 3.034254 0.512448 20 1 0 3.049613 3.566876 1.266151 21 6 0 1.752065 3.766555 -0.439067 22 6 0 1.009487 3.058669 -1.385389 23 1 0 0.438002 3.606462 -2.134082 24 6 0 0.973428 1.661486 -1.405944 25 6 0 3.266217 0.948972 1.623367 26 1 0 4.219655 0.574570 1.227883 27 6 0 1.769889 5.276640 -0.421263 28 1 0 2.797198 5.660595 -0.354470 29 6 0 0.181898 0.972807 -2.491876 30 1 0 -0.562371 0.291738 -2.066119 31 6 0 -3.354288 -1.523919 0.199571 32 6 0 -3.708506 -2.333688 -0.911225 33 6 0 -5.042885 -2.734106 -1.061461 34 1 0 -5.307954 -3.347662 -1.923062 35 6 0 -6.044659 -2.361639 -0.162690 36 6 0 -5.681149 -1.555359 0.919973 37 1 0 -6.444531 -1.245438 1.634520 38 6 0 -4.363021 -1.135276 1.125322 39 6 0 -2.729758 -2.774668 -1.976755 40 1 0 -2.032806 -1.970118 -2.244008 41 6 0 -7.469614 -2.832028 -0.339768 42 1 0 -7.664869 -3.728049 0.268915 43 6 0 -4.071253 -0.265738 2.329867 44 1 0 -3.811129 0.759493 2.034138 45 6 0 -1.697547 0.935536 0.424421 46 6 0 -2.454713 1.639093 -0.548428 47 6 0 -2.467882 3.037720 -0.509641 48 1 0 -3.048760 3.572031 -1.262777 49 6 0 -1.754170 3.767804 0.445231 50 6 0 -1.010339 3.057783 1.389079 51 1 0 -0.438374 3.603826 2.138689 52 6 0 -0.972398 1.660585 1.404897 53 6 0 -3.257605 0.954244 -1.631050 54 1 0 -4.210319 0.572068 -1.241472 55 6 0 -1.774172 5.277919 0.432591 56 1 0 -1.225308 5.668946 -0.435932 57 6 0 -0.174562 0.968408 2.483776 58 1 0 0.568378 0.290730 2.050129 59 14 0 -0.001284 -2.255381 -0.004627 60 1 0 -1.308521 5.688998 1.336674 61 1 0 -2.802037 5.660860 0.368226 62 1 0 -4.944503 -0.224098 2.991772 63 1 0 -3.215642 -0.656116 2.898352 64 1 0 -7.674551 -3.091424 -1.386070 65 1 0 -8.184656 -2.060897 -0.024555 66 1 0 -2.114952 -3.618642 -1.636291 67 1 0 -3.267718 -3.091462 -2.879001 68 1 0 -0.339520 1.708953 -3.115052 69 1 0 0.840530 0.366473 -3.129985 70 1 0 1.304712 5.690114 -1.324482 71 1 0 1.219526 5.664137 0.447920 72 1 0 3.481904 1.650771 2.438203 73 1 0 2.738911 0.084033 2.037982 74 1 0 0.348993 1.702337 3.107767 75 1 0 -0.828765 0.357627 3.122265 76 1 0 -3.474065 1.659154 -2.442974 77 1 0 -2.723314 0.094623 -2.048232 78 1 0 2.107055 -3.628335 1.615625 79 1 0 3.256295 -3.114255 2.867099 80 1 0 4.949566 -0.217172 -2.985374 81 1 0 3.219949 -0.647200 -2.895798 82 1 0 7.729216 -2.894742 1.416100 83 1 0 8.177163 -2.152885 -0.141406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244305 0.0644539 0.0495767 Leave Link 202 at Mon Jul 4 16:27:36 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.7824464197 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1979616096 Hartrees. Nuclear repulsion after empirical dispersion term = 5240.5844848101 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 16:27:36 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0840964644 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 16:30:30 2016, MaxMem= 2147483648 cpu: 1356.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 16:30:30 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000401 -0.000556 0.000139 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58414930412 Leave Link 401 at Mon Jul 4 16:31:01 2016, MaxMem= 2147483648 cpu: 245.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93124393480 DIIS: error= 4.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93124393480 IErMin= 1 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-04 BMatP= 5.19D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.64D-05 MaxDP=2.57D-03 OVMax= 4.29D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.64D-05 CP: 1.00D+00 E= -2369.93204979994 Delta-E= -0.000805865140 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93204979994 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-06 BMatP= 5.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-02 0.991D+00 Coeff: 0.939D-02 0.991D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=9.87D-04 DE=-8.06D-04 OVMax= 1.91D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93221704966 Delta-E= -0.000167249722 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93221704966 IErMin= 1 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 3.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=9.87D-04 DE=-1.67D-04 OVMax= 5.69D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.84D-05 CP: 1.00D+00 E= -2369.93201217435 Delta-E= 0.000204875314 Rises=F Damp=F DIIS: error= 5.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93221704966 IErMin= 1 ErrMin= 1.92D-04 ErrMax= 5.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 3.59D-05 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01 Coeff-Com: 0.724D+00 0.276D+00 Coeff-En: 0.805D+00 0.195D+00 Coeff: 0.781D+00 0.219D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=9.77D-04 DE= 2.05D-04 OVMax= 3.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.46D-06 CP: 1.00D+00 9.04D-01 E= -2369.93225336673 Delta-E= -0.000241192383 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93225336673 IErMin= 3 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 3.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D+00 0.378D-01 0.637D+00 Coeff: 0.325D+00 0.378D-01 0.637D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=5.03D-04 DE=-2.41D-04 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 1.00D+00 9.04D-01 1.14D+00 E= -2369.93225529008 Delta-E= -0.000001923348 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93225529008 IErMin= 4 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 6.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-01-0.705D-01 0.588D+00 0.454D+00 Coeff: 0.291D-01-0.705D-01 0.588D+00 0.454D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=2.71D-04 DE=-1.92D-06 OVMax= 6.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 9.06D-01 1.21D+00 6.05D-01 E= -2369.93226057350 Delta-E= -0.000005283418 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93226057350 IErMin= 5 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 4.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-02-0.546D-01 0.368D+00 0.327D+00 0.367D+00 Coeff: -0.777D-02-0.546D-01 0.368D+00 0.327D+00 0.367D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=1.08D-04 DE=-5.28D-06 OVMax= 2.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 9.11D-01 1.20D+00 5.87D-01 4.97D-01 E= -2369.93226114963 Delta-E= -0.000000576135 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93226114963 IErMin= 6 ErrMin= 3.97D-06 ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02-0.325D-01 0.213D+00 0.192D+00 0.240D+00 0.394D+00 Coeff: -0.684D-02-0.325D-01 0.213D+00 0.192D+00 0.240D+00 0.394D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=3.29D-05 DE=-5.76D-07 OVMax= 1.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 9.11D-01 1.20D+00 5.78D-01 5.05D-01 CP: 6.96D-01 E= -2369.93226116908 Delta-E= -0.000000019447 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93226116908 IErMin= 7 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02-0.174D-01 0.113D+00 0.102D+00 0.133D+00 0.321D+00 Coeff-Com: 0.352D+00 Coeff: -0.413D-02-0.174D-01 0.113D+00 0.102D+00 0.133D+00 0.321D+00 Coeff: 0.352D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=1.53D-05 DE=-1.94D-08 OVMax= 5.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.73D-08 CP: 1.00D+00 9.11D-01 1.20D+00 5.79D-01 5.01D-01 CP: 7.81D-01 6.10D-01 E= -2369.93226117696 Delta-E= -0.000000007878 Rises=F Damp=F DIIS: error= 6.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93226117696 IErMin= 8 ErrMin= 6.64D-07 ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-10 BMatP= 6.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02-0.547D-02 0.352D-01 0.319D-01 0.429D-01 0.154D+00 Coeff-Com: 0.271D+00 0.472D+00 Coeff: -0.145D-02-0.547D-02 0.352D-01 0.319D-01 0.429D-01 0.154D+00 Coeff: 0.271D+00 0.472D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.68D-06 DE=-7.88D-09 OVMax= 1.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 9.11D-01 1.20D+00 5.80D-01 5.00D-01 CP: 7.75D-01 6.70D-01 6.52D-01 E= -2369.93226117766 Delta-E= -0.000000000705 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93226117766 IErMin= 9 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-11 BMatP= 7.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-03-0.161D-02 0.103D-01 0.924D-02 0.130D-01 0.644D-01 Coeff-Com: 0.136D+00 0.306D+00 0.463D+00 Coeff: -0.463D-03-0.161D-02 0.103D-01 0.924D-02 0.130D-01 0.644D-01 Coeff: 0.136D+00 0.306D+00 0.463D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=9.08D-07 DE=-7.05D-10 OVMax= 2.89D-06 SCF Done: E(RB97D) = -2369.93226118 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0031 KE= 2.362501079968D+03 PE=-1.604071947523D+04 EE= 6.067701649270D+03 Leave Link 502 at Mon Jul 4 16:35:13 2016, MaxMem= 2147483648 cpu: 1941.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 16:35:14 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 16:35:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 16:36:17 2016, MaxMem= 2147483648 cpu: 413.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.73010652D-04 8.54396055D-01 7.06973618D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000069990 -0.000106207 0.000091947 2 15 0.000009979 -0.000187687 0.000045161 3 6 0.000188548 0.000014520 0.000120262 4 6 0.000030093 -0.000110892 0.000203576 5 6 -0.000049709 -0.000132020 -0.000192855 6 1 -0.000004153 -0.000040965 -0.000068262 7 6 0.000159726 0.000038709 0.000011937 8 6 -0.000200686 0.000091904 0.000158665 9 1 -0.000049507 0.000036658 0.000032697 10 6 -0.000019102 -0.000077143 -0.000029310 11 6 0.000032333 0.000040566 -0.000086590 12 1 0.000078455 0.000207480 -0.000032837 13 6 -0.000089355 -0.000046360 -0.000032945 14 1 0.000030985 -0.000050390 0.000055778 15 6 0.000056842 0.000129739 0.000058222 16 1 0.000049149 0.000065376 -0.000084621 17 6 0.000207167 -0.000085627 0.000231566 18 6 -0.000159593 0.000170826 0.000093582 19 6 0.000090455 0.000150498 -0.000219849 20 1 -0.000046283 0.000016326 -0.000052632 21 6 -0.000140738 -0.000247534 0.000081511 22 6 -0.000096536 0.000100140 0.000318218 23 1 0.000037567 -0.000016346 -0.000055168 24 6 -0.000085749 -0.000049316 -0.000235047 25 6 -0.000291847 0.000115128 -0.000052228 26 1 0.000065965 0.000028014 -0.000087132 27 6 -0.000072465 0.000027995 -0.000105728 28 1 -0.000075966 -0.000019030 -0.000004928 29 6 0.000141954 -0.000209698 -0.000032752 30 1 -0.000009373 0.000060794 -0.000007599 31 6 -0.000135245 0.000084618 -0.000080773 32 6 0.000003405 -0.000073093 -0.000085344 33 6 0.000040179 -0.000117126 0.000228605 34 1 -0.000000850 -0.000021603 0.000077474 35 6 -0.000151376 0.000047941 -0.000049955 36 6 0.000205137 0.000035624 -0.000153614 37 1 0.000054449 0.000011879 -0.000047034 38 6 -0.000010407 -0.000008406 0.000093091 39 6 -0.000078140 0.000019176 0.000045295 40 1 -0.000086313 0.000148916 -0.000031056 41 6 0.000101103 -0.000027715 0.000009536 42 1 -0.000040612 -0.000068068 -0.000029561 43 6 -0.000085967 0.000069433 -0.000105747 44 1 -0.000055551 0.000111416 0.000081248 45 6 -0.000379486 -0.000182472 -0.000003489 46 6 0.000044716 0.000145905 0.000011216 47 6 -0.000024480 0.000161370 0.000102699 48 1 0.000037629 0.000037590 0.000061527 49 6 0.000123332 -0.000311980 -0.000040609 50 6 0.000073431 -0.000004168 -0.000293435 51 1 -0.000037845 0.000013167 0.000062060 52 6 0.000042118 0.000088676 0.000159459 53 6 0.000418368 -0.000002913 -0.000083280 54 1 -0.000035351 0.000045482 0.000062301 55 6 0.000070387 0.000068552 0.000089999 56 1 -0.000075536 0.000064119 0.000080396 57 6 -0.000056592 -0.000224965 -0.000043142 58 1 0.000014814 0.000089435 -0.000133166 59 14 0.000102491 0.000205834 -0.000040748 60 1 -0.000021233 -0.000035362 -0.000066112 61 1 0.000069005 -0.000041201 0.000010608 62 1 0.000103463 -0.000012447 -0.000055456 63 1 -0.000049307 -0.000063067 -0.000029417 64 1 -0.000001168 0.000012912 0.000107463 65 1 0.000038907 0.000071206 -0.000030164 66 1 -0.000001124 -0.000062060 -0.000053173 67 1 0.000043081 -0.000011225 0.000101953 68 1 0.000031957 -0.000016638 -0.000048342 69 1 -0.000203383 -0.000026602 0.000080479 70 1 0.000022815 -0.000007964 0.000081678 71 1 0.000075615 0.000005031 -0.000080980 72 1 -0.000013344 0.000050529 -0.000098273 73 1 0.000179371 -0.000131522 0.000021146 74 1 -0.000038053 -0.000000965 0.000053532 75 1 0.000196235 -0.000045244 -0.000090007 76 1 0.000013452 0.000073684 0.000070031 77 1 -0.000057374 -0.000056621 -0.000046319 78 1 -0.000016203 -0.000031714 0.000084026 79 1 -0.000050621 -0.000043194 -0.000106305 80 1 -0.000105299 0.000011794 0.000054817 81 1 0.000032955 -0.000038128 0.000051477 82 1 -0.000001399 -0.000007283 -0.000097742 83 1 -0.000044317 0.000083999 0.000018481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418368 RMS 0.000104444 Leave Link 716 at Mon Jul 4 16:36:17 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002675374 RMS 0.000182758 Search for a local minimum. Step number 36 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18276D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 9.11D-06 DEPred=-1.36D-05 R=-6.71D-01 Trust test=-6.71D-01 RLast= 8.22D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00018 0.00065 0.00206 0.00445 0.00462 Eigenvalues --- 0.00474 0.00491 0.00493 0.00505 0.00512 Eigenvalues --- 0.00517 0.00551 0.00986 0.01068 0.01143 Eigenvalues --- 0.01248 0.01274 0.01290 0.01320 0.01345 Eigenvalues --- 0.01362 0.01377 0.01391 0.01428 0.01435 Eigenvalues --- 0.01460 0.01485 0.01502 0.01542 0.01688 Eigenvalues --- 0.01764 0.01858 0.01926 0.01941 0.01967 Eigenvalues --- 0.02012 0.02032 0.02036 0.02039 0.02047 Eigenvalues --- 0.02049 0.02051 0.02057 0.02062 0.02075 Eigenvalues --- 0.02084 0.02109 0.02221 0.02514 0.02638 Eigenvalues --- 0.02997 0.03415 0.03773 0.05993 0.06614 Eigenvalues --- 0.06902 0.06988 0.07006 0.07018 0.07021 Eigenvalues --- 0.07032 0.07034 0.07049 0.07056 0.07068 Eigenvalues --- 0.07080 0.07088 0.07091 0.07110 0.07115 Eigenvalues --- 0.07116 0.07118 0.07128 0.07133 0.07145 Eigenvalues --- 0.07153 0.07166 0.07448 0.09128 0.14330 Eigenvalues --- 0.15638 0.15777 0.15844 0.15926 0.15971 Eigenvalues --- 0.15981 0.15991 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16008 0.16009 0.16012 0.16022 Eigenvalues --- 0.16025 0.16031 0.16069 0.16074 0.16113 Eigenvalues --- 0.16122 0.16212 0.17556 0.18522 0.19461 Eigenvalues --- 0.19753 0.20406 0.21130 0.22924 0.23394 Eigenvalues --- 0.23444 0.23451 0.23473 0.23492 0.23502 Eigenvalues --- 0.23504 0.23858 0.23915 0.24028 0.24142 Eigenvalues --- 0.24332 0.24432 0.24602 0.24967 0.24980 Eigenvalues --- 0.24984 0.24992 0.24994 0.24995 0.24997 Eigenvalues --- 0.25014 0.25074 0.25143 0.25204 0.27631 Eigenvalues --- 0.28024 0.28321 0.29047 0.29561 0.29917 Eigenvalues --- 0.30085 0.30191 0.30266 0.30293 0.30305 Eigenvalues --- 0.30392 0.30478 0.30586 0.30713 0.31406 Eigenvalues --- 0.32046 0.32222 0.33211 0.33216 0.33234 Eigenvalues --- 0.33252 0.33305 0.33317 0.33349 0.33351 Eigenvalues --- 0.33368 0.33408 0.33416 0.33419 0.33420 Eigenvalues --- 0.33430 0.33439 0.33456 0.33462 0.33463 Eigenvalues --- 0.33467 0.33480 0.33494 0.33499 0.33523 Eigenvalues --- 0.33530 0.33537 0.33570 0.33605 0.33610 Eigenvalues --- 0.33637 0.33642 0.33881 0.33988 0.34107 Eigenvalues --- 0.34251 0.34456 0.34463 0.34519 0.34539 Eigenvalues --- 0.34541 0.34559 0.34718 0.34732 0.36230 Eigenvalues --- 0.38111 0.39153 0.39498 0.40051 0.40518 Eigenvalues --- 0.41320 0.41787 0.42368 0.42456 0.42805 Eigenvalues --- 0.43051 0.43464 0.44186 0.44274 0.44479 Eigenvalues --- 0.44605 0.44835 0.45122 0.45172 0.45203 Eigenvalues --- 0.45337 0.45512 0.45596 0.46010 0.56857 Eigenvalues --- 0.63227 0.75755 2.78118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.56103100D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -9.33D-06 SmlDif= 1.00D-05 RMS Error= 0.3981646357D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.12048 0.06205 0.49127 0.02385 0.30236 Iteration 1 RMS(Cart)= 0.00764894 RMS(Int)= 0.00001765 Iteration 2 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ITry= 1 IFail=0 DXMaxC= 3.30D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46622 -0.00011 -0.00014 -0.00024 -0.00038 3.46584 R2 3.46480 -0.00005 0.00043 -0.00028 0.00015 3.46495 R3 4.17193 0.00027 0.00023 -0.00048 -0.00025 4.17168 R4 3.46619 -0.00016 -0.00011 -0.00027 -0.00038 3.46581 R5 3.46464 -0.00010 0.00070 -0.00046 0.00024 3.46488 R6 4.17244 0.00015 0.00012 -0.00058 -0.00046 4.17199 R7 2.68435 -0.00003 0.00019 -0.00013 0.00005 2.68440 R8 2.68758 0.00017 0.00042 -0.00001 0.00041 2.68798 R9 2.64620 0.00011 0.00025 0.00002 0.00027 2.64647 R10 2.85833 0.00003 0.00040 -0.00002 0.00038 2.85872 R11 2.06078 0.00007 0.00014 0.00006 0.00020 2.06099 R12 2.64072 0.00019 0.00030 0.00014 0.00044 2.64117 R13 2.64000 0.00021 0.00033 0.00011 0.00044 2.64043 R14 2.85539 0.00011 0.00066 -0.00004 0.00062 2.85601 R15 2.06076 0.00007 0.00012 0.00006 0.00017 2.06093 R16 2.64470 0.00015 0.00032 0.00007 0.00038 2.64508 R17 2.86083 0.00019 0.00073 0.00006 0.00079 2.86162 R18 2.07402 0.00020 0.00040 0.00007 0.00047 2.07449 R19 2.07541 0.00005 0.00017 0.00003 0.00021 2.07561 R20 2.07331 0.00012 0.00035 0.00003 0.00038 2.07369 R21 2.07999 0.00007 0.00017 0.00003 0.00020 2.08019 R22 2.07470 0.00009 0.00031 0.00004 0.00035 2.07505 R23 2.07358 0.00010 0.00024 0.00004 0.00028 2.07386 R24 2.07556 0.00010 0.00008 0.00014 0.00022 2.07578 R25 2.07219 0.00012 0.00032 0.00006 0.00038 2.07257 R26 2.07668 0.00007 0.00025 0.00002 0.00027 2.07695 R27 2.68241 0.00039 0.00065 0.00005 0.00071 2.68312 R28 2.68158 -0.00034 -0.00063 0.00002 -0.00060 2.68098 R29 2.64410 -0.00003 -0.00007 0.00010 0.00003 2.64413 R30 2.85701 0.00013 0.00055 -0.00003 0.00052 2.85753 R31 2.06158 0.00007 0.00013 0.00006 0.00019 2.06177 R32 2.64160 -0.00008 -0.00010 0.00013 0.00003 2.64163 R33 2.63754 0.00017 0.00027 0.00003 0.00030 2.63784 R34 2.85404 0.00002 0.00048 -0.00001 0.00047 2.85451 R35 2.05903 -0.00002 -0.00013 0.00010 -0.00004 2.05900 R36 2.64146 0.00003 0.00020 -0.00001 0.00019 2.64165 R37 2.85345 0.00004 0.00058 0.00010 0.00068 2.85413 R38 2.07494 -0.00010 -0.00030 0.00001 -0.00029 2.07465 R39 2.07268 0.00011 0.00030 0.00005 0.00035 2.07303 R40 2.06843 0.00019 0.00048 0.00008 0.00055 2.06898 R41 2.07633 0.00006 0.00021 0.00003 0.00024 2.07657 R42 2.07281 0.00007 0.00020 0.00008 0.00027 2.07309 R43 2.07744 0.00011 0.00040 -0.00008 0.00031 2.07775 R44 2.06928 -0.00005 -0.00001 -0.00011 -0.00012 2.06916 R45 2.07193 -0.00002 0.00002 0.00001 0.00004 2.07197 R46 2.07751 0.00019 0.00051 0.00009 0.00060 2.07812 R47 2.68252 0.00002 0.00019 -0.00018 0.00000 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-0.00902 -1.66880 D51 2.54210 -0.00001 -0.00799 -0.00098 -0.00897 2.53313 D52 0.42813 -0.00001 -0.00785 -0.00094 -0.00879 0.41934 D53 0.01199 -0.00002 -0.00040 -0.00010 -0.00050 0.01150 D54 -3.13949 -0.00005 -0.00119 -0.00041 -0.00160 -3.14110 D55 -3.13619 0.00000 0.00043 -0.00006 0.00036 -3.13582 D56 -0.00449 -0.00002 -0.00037 -0.00037 -0.00074 -0.00523 D57 1.20183 -0.00003 -0.00636 0.00093 -0.00544 1.19639 D58 -2.97642 -0.00003 -0.00619 0.00083 -0.00537 -2.98178 D59 -0.87098 -0.00003 -0.00653 0.00101 -0.00551 -0.87650 D60 -1.92953 -0.00001 -0.00554 0.00125 -0.00429 -1.93383 D61 0.17541 -0.00000 -0.00537 0.00115 -0.00422 0.17118 D62 2.28084 -0.00000 -0.00571 0.00133 -0.00437 2.27647 D63 3.09743 -0.00014 -0.00178 -0.00063 -0.00242 3.09501 D64 -0.03672 -0.00019 -0.00418 -0.00099 -0.00517 -0.04189 D65 0.00030 0.00001 0.00081 -0.00079 0.00001 0.00032 D66 -3.13384 -0.00004 -0.00159 -0.00115 -0.00274 -3.13658 D67 -3.11132 0.00017 0.00461 -0.00028 0.00433 -3.10699 D68 0.00980 0.00011 0.00423 -0.00120 0.00302 0.01283 D69 -0.01203 0.00005 0.00218 -0.00012 0.00206 -0.00997 D70 3.10910 -0.00002 0.00180 -0.00105 0.00075 3.10985 D71 3.13709 -0.00001 -0.00133 0.00062 -0.00072 3.13637 D72 0.00890 -0.00007 -0.00298 0.00068 -0.00229 0.00661 D73 -0.01154 0.00004 0.00093 0.00096 0.00188 -0.00965 D74 -3.13972 -0.00002 -0.00072 0.00102 0.00030 -3.13942 D75 1.37472 0.00002 0.00184 -0.00089 0.00095 1.37566 D76 -2.81058 0.00006 0.00273 -0.00087 0.00187 -2.80871 D77 -0.70295 0.00002 0.00190 -0.00090 0.00100 -0.70195 D78 -1.75949 -0.00003 -0.00053 -0.00125 -0.00178 -1.76128 D79 0.33839 0.00001 0.00036 -0.00122 -0.00086 0.33753 D80 2.44602 -0.00003 -0.00047 -0.00126 -0.00173 2.44429 D81 -0.00598 0.00007 0.00203 0.00035 0.00238 -0.00360 D82 3.11847 0.00005 0.00041 0.00109 0.00150 3.11997 D83 -3.13407 0.00001 0.00037 0.00042 0.00079 -3.13328 D84 -0.00962 -0.00001 -0.00125 0.00116 -0.00009 -0.00970 D85 3.13522 -0.00004 -0.00286 0.00011 -0.00275 3.13247 D86 -0.00640 0.00000 0.00115 -0.00132 -0.00017 -0.00657 D87 0.01091 -0.00002 -0.00121 -0.00065 -0.00186 0.00905 D88 -3.13071 0.00002 0.00279 -0.00207 0.00072 -3.12999 D89 0.86368 0.00001 0.00563 -0.00124 0.00439 0.86807 D90 2.97283 -0.00001 0.00527 -0.00123 0.00404 2.97687 D91 -1.21702 -0.00000 0.00539 -0.00121 0.00418 -1.21284 D92 -2.29566 -0.00000 0.00397 -0.00047 0.00350 -2.29217 D93 -0.18652 -0.00002 0.00360 -0.00046 0.00314 -0.18338 D94 1.90682 -0.00002 0.00372 -0.00044 0.00328 1.91010 D95 0.01534 -0.00006 -0.00322 0.00121 -0.00201 0.01333 D96 -3.10647 0.00002 -0.00283 0.00210 -0.00073 -3.10721 D97 -3.12628 -0.00001 0.00075 -0.00021 0.00055 -3.12573 D98 0.03509 0.00006 0.00115 0.00068 0.00183 0.03691 D99 0.99338 0.00003 -0.00110 -0.00441 -0.00550 0.98788 D100 3.09512 0.00001 -0.00216 -0.00410 -0.00625 3.08887 D101 -1.07694 0.00000 -0.00222 -0.00460 -0.00682 -1.08376 D102 -2.16855 -0.00004 -0.00148 -0.00533 -0.00681 -2.17536 D103 -0.06682 -0.00006 -0.00254 -0.00502 -0.00756 -0.07438 D104 2.04431 -0.00007 -0.00260 -0.00552 -0.00812 2.03619 D105 -3.12129 0.00004 0.00053 0.00091 0.00144 -3.11986 D106 -0.00430 0.00000 -0.00132 0.00084 -0.00047 -0.00477 D107 -0.00570 -0.00002 -0.00009 -0.00017 -0.00026 -0.00596 D108 3.11130 -0.00005 -0.00194 -0.00023 -0.00217 3.10913 D109 3.11443 -0.00003 -0.00032 -0.00081 -0.00114 3.11329 D110 -0.01655 -0.00001 0.00010 -0.00043 -0.00034 -0.01688 D111 -0.00309 0.00002 0.00024 0.00019 0.00044 -0.00265 D112 -3.13407 0.00004 0.00067 0.00057 0.00124 -3.13283 D113 3.13100 -0.00001 -0.00050 -0.00001 -0.00052 3.13048 D114 0.00599 0.00000 -0.00009 0.00008 -0.00001 0.00598 D115 0.01239 0.00003 0.00123 0.00006 0.00128 0.01368 D116 -3.11261 0.00004 0.00164 0.00015 0.00179 -3.11082 D117 -0.69943 0.00004 0.00119 -0.00079 0.00040 -0.69903 D118 1.37746 0.00001 0.00120 -0.00103 0.00017 1.37764 D119 -2.81304 0.00002 0.00132 -0.00086 0.00046 -2.81259 D120 2.41797 0.00000 -0.00062 -0.00086 -0.00148 2.41649 D121 -1.78833 -0.00002 -0.00061 -0.00110 -0.00171 -1.79003 D122 0.30436 -0.00001 -0.00049 -0.00093 -0.00143 0.30293 D123 0.00267 0.00001 0.00012 -0.00001 0.00011 0.00278 D124 -3.12151 -0.00000 -0.00024 -0.00028 -0.00052 -3.12203 D125 -3.12226 0.00002 0.00054 0.00008 0.00062 -3.12164 D126 0.03674 0.00001 0.00018 -0.00018 -0.00001 0.03674 D127 3.13621 -0.00001 -0.00036 -0.00004 -0.00040 3.13581 D128 -0.01195 -0.00000 0.00004 0.00004 0.00008 -0.01187 D129 -0.02277 -0.00001 0.00001 0.00022 0.00023 -0.02254 D130 3.11226 0.00001 0.00041 0.00030 0.00071 3.11297 D131 1.67314 -0.00000 0.00941 0.00115 0.01056 1.68370 D132 -0.41428 -0.00000 0.00907 0.00112 0.01019 -0.40409 D133 -2.52793 -0.00000 0.00925 0.00114 0.01039 -2.51754 D134 -1.45047 -0.00002 0.00902 0.00088 0.00990 -1.44057 D135 2.74529 -0.00001 0.00869 0.00084 0.00953 2.75482 D136 0.63165 -0.00001 0.00887 0.00086 0.00973 0.64137 D137 0.01223 -0.00001 -0.00023 -0.00013 -0.00036 0.01188 D138 -3.13950 -0.00003 -0.00063 -0.00049 -0.00112 -3.14063 D139 -3.13588 -0.00000 0.00017 -0.00005 0.00012 -3.13576 D140 -0.00443 -0.00002 -0.00024 -0.00041 -0.00065 -0.00508 D141 1.19776 -0.00004 -0.00518 0.00038 -0.00480 1.19296 D142 -2.98041 -0.00003 -0.00501 0.00030 -0.00471 -2.98512 D143 -0.87507 -0.00002 -0.00530 0.00048 -0.00482 -0.87989 D144 -1.93335 -0.00002 -0.00476 0.00076 -0.00400 -1.93735 D145 0.17167 -0.00001 -0.00460 0.00068 -0.00392 0.16775 D146 2.27701 0.00000 -0.00489 0.00086 -0.00403 2.27298 D147 3.09591 -0.00010 -0.00084 -0.00055 -0.00139 3.09451 D148 -0.04260 -0.00003 0.00006 -0.00006 0.00000 -0.04259 D149 -0.00364 0.00016 0.00365 -0.00009 0.00357 -0.00007 D150 3.14105 0.00023 0.00455 0.00041 0.00496 -3.13718 D151 -3.10883 0.00013 0.00263 -0.00028 0.00234 -3.10648 D152 0.01540 -0.00001 -0.00028 -0.00149 -0.00177 0.01363 D153 -0.00721 -0.00012 -0.00161 -0.00073 -0.00235 -0.00956 D154 3.11702 -0.00025 -0.00452 -0.00194 -0.00646 3.11056 D155 3.13746 -0.00003 -0.00180 0.00079 -0.00101 3.13645 D156 0.00926 -0.00011 -0.00298 0.00037 -0.00260 0.00666 D157 -0.00705 -0.00009 -0.00265 0.00032 -0.00233 -0.00938 D158 -3.13525 -0.00018 -0.00382 -0.00010 -0.00392 -3.13917 D159 1.37270 -0.00002 0.00380 -0.00154 0.00226 1.37496 D160 -2.81192 -0.00000 0.00381 -0.00131 0.00250 -2.80942 D161 -0.70483 -0.00001 0.00356 -0.00139 0.00216 -0.70267 D162 -1.76582 0.00005 0.00469 -0.00105 0.00364 -1.76219 D163 0.33274 0.00007 0.00470 -0.00082 0.00388 0.33662 D164 2.43982 0.00006 0.00445 -0.00090 0.00355 2.44337 D165 -0.00368 0.00002 0.00016 0.00017 0.00034 -0.00334 D166 3.11950 0.00004 -0.00072 0.00146 0.00073 3.12023 D167 -3.13178 -0.00007 -0.00102 -0.00024 -0.00127 -3.13304 D168 -0.00859 -0.00004 -0.00191 0.00104 -0.00087 -0.00946 D169 3.13245 0.00003 -0.00083 0.00054 -0.00029 3.13217 D170 -0.00779 0.00003 0.00202 -0.00104 0.00098 -0.00681 D171 0.00942 0.00001 0.00009 -0.00076 -0.00068 0.00874 D172 -3.13082 0.00001 0.00293 -0.00234 0.00059 -3.13023 D173 -1.21476 -0.00002 0.00505 -0.00184 0.00322 -1.21155 D174 2.97513 -0.00004 0.00480 -0.00183 0.00297 2.97810 D175 0.86590 -0.00000 0.00534 -0.00188 0.00346 0.86936 D176 1.90777 0.00001 0.00413 -0.00050 0.00363 1.91140 D177 -0.18552 -0.00001 0.00388 -0.00049 0.00339 -0.18213 D178 -2.29475 0.00003 0.00443 -0.00055 0.00388 -2.29087 D179 0.01319 0.00002 -0.00128 0.00133 0.00004 0.01324 D180 -3.11160 0.00015 0.00153 0.00249 0.00402 -3.10759 D181 -3.12706 0.00002 0.00154 -0.00024 0.00130 -3.12576 D182 0.03133 0.00015 0.00436 0.00092 0.00527 0.03660 D183 0.99142 0.00009 0.00082 -0.00444 -0.00362 0.98780 D184 3.09297 0.00006 -0.00001 -0.00416 -0.00417 3.08879 D185 -1.07839 0.00000 -0.00077 -0.00462 -0.00539 -1.08378 D186 -2.16744 -0.00005 -0.00207 -0.00564 -0.00771 -2.17515 D187 -0.06590 -0.00008 -0.00289 -0.00536 -0.00826 -0.07415 D188 2.04593 -0.00013 -0.00366 -0.00582 -0.00948 2.03645 Item Value Threshold Converged? Maximum Force 0.002675 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.033007 0.001800 NO RMS Displacement 0.007654 0.001200 NO Predicted change in Energy=-1.792847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 16:36:19 2016, MaxMem= 2147483648 cpu: 16.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.41D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660679 -0.898293 -0.519436 2 15 0 -1.661265 -0.897257 0.520378 3 6 0 3.354601 -1.526116 -0.202908 4 6 0 3.709219 -2.337737 0.907682 5 6 0 5.043830 -2.733447 1.060940 6 1 0 5.308750 -3.346786 1.922972 7 6 0 6.046648 -2.355314 0.163841 8 6 0 5.683352 -1.548954 -0.917882 9 1 0 6.447863 -1.235405 -1.629648 10 6 0 4.363277 -1.132305 -1.125276 11 6 0 2.727694 -2.782182 1.969542 12 1 0 2.032358 -1.976763 2.239571 13 6 0 7.471964 -2.822931 0.348096 14 1 0 7.611715 -3.829204 -0.075724 15 6 0 4.071718 -0.259951 -2.328236 16 1 0 3.807114 0.763410 -2.029375 17 6 0 1.697994 0.932325 -0.422357 18 6 0 2.455884 1.633780 0.552079 19 6 0 2.470006 3.032460 0.516230 20 1 0 3.050485 3.565066 1.271047 21 6 0 1.758936 3.764265 -0.439247 22 6 0 1.016863 3.056932 -1.386615 23 1 0 0.447246 3.605063 -2.136455 24 6 0 0.977126 1.659706 -1.404195 25 6 0 3.260400 0.946650 1.632434 26 1 0 4.214352 0.568731 1.241990 27 6 0 1.780516 5.274572 -0.423499 28 1 0 2.809111 5.655693 -0.358195 29 6 0 0.186070 0.970069 -2.490365 30 1 0 -0.556186 0.286663 -2.065005 31 6 0 -3.354789 -1.525045 0.201775 32 6 0 -3.707738 -2.336870 -0.907926 33 6 0 -5.042667 -2.735162 -1.060907 34 1 0 -5.306941 -3.349982 -1.921977 35 6 0 -6.045689 -2.358034 -0.165199 36 6 0 -5.683768 -1.549518 0.916715 37 1 0 -6.448526 -1.235938 1.628351 38 6 0 -4.365129 -1.131566 1.124034 39 6 0 -2.726693 -2.780087 -1.970755 40 1 0 -2.028939 -1.975650 -2.237366 41 6 0 -7.471699 -2.825297 -0.344829 42 1 0 -7.673370 -3.713188 0.273771 43 6 0 -4.074043 -0.258056 2.326332 44 1 0 -3.806857 0.764330 2.026508 45 6 0 -1.697951 0.933304 0.422592 46 6 0 -2.455632 1.634706 -0.552012 47 6 0 -2.469695 3.033397 -0.516271 48 1 0 -3.050074 3.565985 -1.271176 49 6 0 -1.758690 3.765217 0.439253 50 6 0 -1.016508 3.057907 1.386569 51 1 0 -0.446719 3.606064 2.136259 52 6 0 -0.976827 1.660683 1.404221 53 6 0 -3.259762 0.947433 -1.632585 54 1 0 -4.213461 0.568752 -1.242268 55 6 0 -1.780457 5.275526 0.423616 56 1 0 -1.232812 5.665748 -0.446268 57 6 0 -0.185268 0.970990 2.489988 58 1 0 0.556834 0.287692 2.064160 59 14 0 -0.000621 -2.255915 0.000435 60 1 0 -1.314516 5.688528 1.326834 61 1 0 -2.809183 5.656546 0.359680 62 1 0 -4.950306 -0.208700 2.984048 63 1 0 -3.223177 -0.650842 2.900529 64 1 0 -7.671631 -3.096256 -1.389324 65 1 0 -8.185454 -2.047450 -0.042831 66 1 0 -2.113040 -3.623712 -1.627022 67 1 0 -3.262727 -3.098145 -2.873935 68 1 0 -0.338196 1.705908 -3.111545 69 1 0 0.846674 0.367180 -3.130249 70 1 0 1.315667 5.687581 -1.327278 71 1 0 1.231681 5.664675 0.445694 72 1 0 3.474318 1.648890 2.447604 73 1 0 2.727506 0.083935 2.045304 74 1 0 0.339220 1.706776 3.111053 75 1 0 -0.845533 0.367938 3.130074 76 1 0 -3.474168 1.649819 -2.447500 77 1 0 -2.726315 0.085216 -2.045788 78 1 0 2.111340 -3.622597 1.622812 79 1 0 3.263311 -3.105194 2.871181 80 1 0 4.946885 -0.213190 -2.987606 81 1 0 3.219031 -0.651886 -2.900320 82 1 0 7.736904 -2.877033 1.412352 83 1 0 8.178689 -2.150314 -0.154393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245447 0.0644010 0.0495709 Leave Link 202 at Mon Jul 4 16:36:19 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1477823663 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978002024 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9499821638 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 16:36:19 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0848805186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 16:38:59 2016, MaxMem= 2147483648 cpu: 1268.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 16:39:00 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000379 0.000149 -0.000046 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58324068443 Leave Link 401 at Mon Jul 4 16:39:21 2016, MaxMem= 2147483648 cpu: 171.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93187340001 DIIS: error= 1.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93187340001 IErMin= 1 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.01D-05 MaxDP=3.20D-03 OVMax= 2.19D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.00D-05 CP: 1.00D+00 E= -2369.93206602019 Delta-E= -0.000192620182 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93206602019 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01 0.987D+00 Coeff: 0.127D-01 0.987D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=6.48D-04 DE=-1.93D-04 OVMax= 1.50D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93225667938 Delta-E= -0.000190659187 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93225667938 IErMin= 1 ErrMin= 7.04D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=6.48D-04 DE=-1.91D-04 OVMax= 3.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.71D-05 CP: 1.00D+00 E= -2369.93222920035 Delta-E= 0.000027479026 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93225667938 IErMin= 1 ErrMin= 7.04D-05 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 Coeff-Com: 0.639D+00 0.361D+00 Coeff-En: 0.717D+00 0.283D+00 Coeff: 0.683D+00 0.317D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=1.08D-03 DE= 2.75D-05 OVMax= 3.50D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.80D-06 CP: 1.00D+00 9.59D-01 E= -2369.93227136058 Delta-E= -0.000042160225 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227136058 IErMin= 3 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D+00 0.210D+00 0.623D+00 Coeff: 0.168D+00 0.210D+00 0.623D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.66D-04 DE=-4.22D-05 OVMax= 1.67D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 9.84D-01 7.48D-01 E= -2369.93227020563 Delta-E= 0.000001154942 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93227136058 IErMin= 3 ErrMin= 5.37D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02 0.106D+00 0.547D+00 0.344D+00 Coeff: 0.180D-02 0.106D+00 0.547D+00 0.344D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.81D-04 DE= 1.15D-06 OVMax= 9.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.59D-07 CP: 1.00D+00 9.89D-01 8.59D-01 3.84D-01 E= -2369.93227515446 Delta-E= -0.000004948824 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227515446 IErMin= 5 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.628D-01 0.352D+00 0.250D+00 0.346D+00 Coeff: -0.107D-01 0.628D-01 0.352D+00 0.250D+00 0.346D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=5.07D-05 DE=-4.95D-06 OVMax= 1.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 9.90D-01 8.39D-01 4.11D-01 5.87D-01 E= -2369.93227542366 Delta-E= -0.000000269199 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227542366 IErMin= 6 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.300D-01 0.171D+00 0.125D+00 0.216D+00 0.464D+00 Coeff: -0.621D-02 0.300D-01 0.171D+00 0.125D+00 0.216D+00 0.464D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=7.89D-06 DE=-2.69D-07 OVMax= 3.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 1.00D+00 9.90D-01 8.40D-01 4.02D-01 6.17D-01 CP: 8.53D-01 E= -2369.93227543101 Delta-E= -0.000000007357 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227543101 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 8.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.114D-01 0.653D-01 0.497D-01 0.101D+00 0.341D+00 Coeff-Com: 0.434D+00 Coeff: -0.254D-02 0.114D-01 0.653D-01 0.497D-01 0.101D+00 0.341D+00 Coeff: 0.434D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=7.43D-06 DE=-7.36D-09 OVMax= 1.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 9.90D-01 8.40D-01 4.06D-01 6.17D-01 CP: 8.61D-01 6.05D-01 E= -2369.93227543259 Delta-E= -0.000000001573 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227543259 IErMin= 8 ErrMin= 7.85D-07 ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-03 0.355D-02 0.210D-01 0.170D-01 0.425D-01 0.190D+00 Coeff-Com: 0.356D+00 0.371D+00 Coeff: -0.898D-03 0.355D-02 0.210D-01 0.170D-01 0.425D-01 0.190D+00 Coeff: 0.356D+00 0.371D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.53D-06 DE=-1.57D-09 OVMax= 7.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 9.90D-01 8.40D-01 4.06D-01 6.20D-01 CP: 8.52D-01 6.97D-01 5.39D-01 E= -2369.93227543328 Delta-E= -0.000000000690 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93227543328 IErMin= 9 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-03 0.962D-03 0.606D-02 0.525D-02 0.156D-01 0.841D-01 Coeff-Com: 0.179D+00 0.243D+00 0.466D+00 Coeff: -0.301D-03 0.962D-03 0.606D-02 0.525D-02 0.156D-01 0.841D-01 Coeff: 0.179D+00 0.243D+00 0.466D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=5.11D-07 DE=-6.90D-10 OVMax= 1.97D-06 SCF Done: E(RB97D) = -2369.93227543 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0032 KE= 2.362481748587D+03 PE=-1.603943455993D+04 EE= 6.067070553743D+03 Leave Link 502 at Mon Jul 4 16:43:12 2016, MaxMem= 2147483648 cpu: 1793.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 16:43:13 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 16:43:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 16:43:52 2016, MaxMem= 2147483648 cpu: 306.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-6.34660672D-04 8.59051701D-01 6.09671259D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000027038 0.000002878 -0.000014361 2 15 -0.000023140 0.000003076 0.000005639 3 6 -0.000016094 0.000032399 0.000025722 4 6 -0.000004188 -0.000018539 -0.000025435 5 6 0.000011544 0.000016156 0.000003893 6 1 0.000002381 0.000008204 0.000003909 7 6 0.000012199 -0.000003760 -0.000010922 8 6 0.000023182 -0.000014570 -0.000007872 9 1 0.000006470 -0.000006042 -0.000011354 10 6 -0.000013605 -0.000000478 -0.000007254 11 6 -0.000012429 0.000000781 -0.000005602 12 1 0.000001704 -0.000016354 -0.000002164 13 6 0.000006167 0.000003500 -0.000012234 14 1 -0.000004981 0.000011818 -0.000003617 15 6 -0.000000387 -0.000009688 -0.000002878 16 1 -0.000003288 -0.000006107 -0.000000104 17 6 -0.000015198 0.000017017 0.000058048 18 6 -0.000015392 -0.000001393 -0.000023291 19 6 0.000026153 -0.000000657 0.000017205 20 1 0.000005813 -0.000002860 0.000011163 21 6 -0.000010440 -0.000010372 0.000001875 22 6 -0.000017564 -0.000017875 0.000012483 23 1 -0.000009422 -0.000012561 -0.000017298 24 6 -0.000010687 0.000014535 0.000006336 25 6 -0.000004590 0.000024762 -0.000001623 26 1 0.000019432 0.000005943 -0.000011214 27 6 -0.000008717 -0.000010494 -0.000000427 28 1 0.000015493 -0.000006433 -0.000008593 29 6 0.000017936 -0.000011254 -0.000037556 30 1 0.000017940 0.000009557 -0.000005323 31 6 0.000017254 0.000010097 -0.000036505 32 6 0.000015617 -0.000021386 0.000030393 33 6 -0.000026088 -0.000004882 -0.000014194 34 1 -0.000002738 0.000006781 -0.000006035 35 6 -0.000001407 0.000013495 -0.000010296 36 6 -0.000016387 0.000001821 0.000028812 37 1 -0.000006646 -0.000001950 0.000012691 38 6 -0.000004219 0.000007612 0.000004231 39 6 0.000013599 -0.000003048 0.000001263 40 1 -0.000003052 -0.000014174 0.000008718 41 6 -0.000003424 0.000009839 0.000001124 42 1 -0.000001738 0.000002127 0.000020548 43 6 0.000009218 -0.000010913 0.000003674 44 1 0.000009996 -0.000012488 0.000000495 45 6 -0.000012372 -0.000008820 -0.000039980 46 6 0.000013870 0.000014420 0.000044800 47 6 -0.000023016 -0.000012602 -0.000022688 48 1 -0.000006039 -0.000006201 -0.000008501 49 6 0.000008549 -0.000014407 -0.000000431 50 6 0.000018142 -0.000022730 -0.000001962 51 1 0.000008788 -0.000006966 0.000018593 52 6 -0.000000776 0.000021281 -0.000013713 53 6 0.000016227 0.000042908 -0.000001399 54 1 -0.000021251 0.000016799 0.000018104 55 6 0.000007218 -0.000009136 0.000004868 56 1 -0.000028894 0.000012375 0.000011937 57 6 -0.000004410 -0.000003259 0.000027460 58 1 -0.000012544 0.000016027 -0.000007280 59 14 -0.000006042 -0.000006235 0.000003013 60 1 0.000018151 -0.000005092 0.000014369 61 1 -0.000016567 -0.000003927 0.000010854 62 1 -0.000007253 -0.000000083 0.000013061 63 1 0.000015228 0.000005406 0.000006653 64 1 0.000002049 0.000005035 -0.000005267 65 1 -0.000008180 -0.000015361 0.000003977 66 1 0.000007192 0.000006764 0.000012710 67 1 -0.000004882 -0.000000775 -0.000010038 68 1 -0.000009486 -0.000011866 -0.000002319 69 1 0.000001940 -0.000000405 -0.000016941 70 1 -0.000018379 -0.000008450 -0.000011892 71 1 0.000029135 0.000002589 -0.000013105 72 1 0.000005213 -0.000009574 0.000009639 73 1 0.000001071 0.000020414 0.000009337 74 1 0.000008632 -0.000011510 0.000010876 75 1 0.000002198 0.000004627 0.000013129 76 1 -0.000009690 -0.000007504 -0.000006899 77 1 0.000006595 0.000020946 -0.000022095 78 1 -0.000007430 0.000004016 -0.000014225 79 1 0.000003947 0.000002015 0.000008465 80 1 0.000008486 -0.000002586 -0.000012853 81 1 -0.000016521 0.000002475 -0.000010352 82 1 0.000003905 -0.000005993 0.000010214 83 1 0.000003882 -0.000008736 -0.000012192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058048 RMS 0.000013972 Leave Link 716 at Mon Jul 4 16:43:52 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000437178 RMS 0.000033957 Search for a local minimum. Step number 37 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33957D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.43D-05 DEPred=-1.79D-05 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 8.4090D-02 1.5556D-01 Trust test= 7.95D-01 RLast= 5.19D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00019 0.00162 0.00240 0.00436 0.00462 Eigenvalues --- 0.00474 0.00491 0.00492 0.00505 0.00507 Eigenvalues --- 0.00515 0.00549 0.00808 0.01139 0.01229 Eigenvalues --- 0.01270 0.01280 0.01289 0.01327 0.01347 Eigenvalues --- 0.01355 0.01378 0.01394 0.01418 0.01425 Eigenvalues --- 0.01450 0.01498 0.01508 0.01565 0.01699 Eigenvalues --- 0.01806 0.01884 0.01930 0.01940 0.01970 Eigenvalues --- 0.02014 0.02032 0.02038 0.02040 0.02048 Eigenvalues --- 0.02049 0.02051 0.02057 0.02070 0.02083 Eigenvalues --- 0.02085 0.02111 0.02249 0.02616 0.02863 Eigenvalues --- 0.03039 0.03596 0.03795 0.05993 0.06870 Eigenvalues --- 0.06974 0.06994 0.07009 0.07020 0.07026 Eigenvalues --- 0.07038 0.07046 0.07056 0.07070 0.07077 Eigenvalues --- 0.07083 0.07094 0.07098 0.07113 0.07119 Eigenvalues --- 0.07119 0.07121 0.07133 0.07141 0.07148 Eigenvalues --- 0.07152 0.07190 0.07637 0.11999 0.14196 Eigenvalues --- 0.15532 0.15756 0.15774 0.15940 0.15973 Eigenvalues --- 0.15987 0.15991 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16007 0.16008 0.16017 0.16020 Eigenvalues --- 0.16029 0.16033 0.16055 0.16094 0.16138 Eigenvalues --- 0.16147 0.16265 0.17701 0.18632 0.19290 Eigenvalues --- 0.19607 0.20621 0.21292 0.22951 0.23443 Eigenvalues --- 0.23454 0.23461 0.23477 0.23494 0.23504 Eigenvalues --- 0.23514 0.23837 0.23903 0.24048 0.24132 Eigenvalues --- 0.24374 0.24562 0.24647 0.24960 0.24975 Eigenvalues --- 0.24990 0.24991 0.24993 0.24996 0.25000 Eigenvalues --- 0.25029 0.25104 0.25340 0.25508 0.27751 Eigenvalues --- 0.28004 0.28644 0.29058 0.29757 0.30039 Eigenvalues --- 0.30079 0.30185 0.30268 0.30294 0.30359 Eigenvalues --- 0.30396 0.30403 0.30560 0.30783 0.31312 Eigenvalues --- 0.32070 0.32922 0.33211 0.33215 0.33236 Eigenvalues --- 0.33248 0.33304 0.33317 0.33350 0.33353 Eigenvalues --- 0.33368 0.33408 0.33415 0.33419 0.33421 Eigenvalues --- 0.33430 0.33438 0.33455 0.33463 0.33465 Eigenvalues --- 0.33467 0.33477 0.33499 0.33500 0.33523 Eigenvalues --- 0.33540 0.33562 0.33574 0.33609 0.33610 Eigenvalues --- 0.33634 0.33697 0.33904 0.33992 0.34055 Eigenvalues --- 0.34412 0.34463 0.34482 0.34530 0.34541 Eigenvalues --- 0.34553 0.34597 0.34732 0.34853 0.36148 Eigenvalues --- 0.38143 0.39194 0.39572 0.40172 0.40565 Eigenvalues --- 0.41222 0.41748 0.42385 0.42818 0.43022 Eigenvalues --- 0.43285 0.44123 0.44188 0.44474 0.44571 Eigenvalues --- 0.44829 0.44863 0.45117 0.45173 0.45200 Eigenvalues --- 0.45363 0.45508 0.46013 0.46743 0.57056 Eigenvalues --- 0.64009 0.81784 2.18422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-6.46170360D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.36D-05 SmlDif= 1.00D-05 RMS Error= 0.1272856785D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.73936 0.07721 0.23503 -0.13570 0.08411 Iteration 1 RMS(Cart)= 0.00890567 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00014508 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000029 ITry= 1 IFail=0 DXMaxC= 6.93D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46584 0.00000 0.00019 0.00025 0.00044 3.46629 R2 3.46495 -0.00000 0.00013 -0.00046 -0.00033 3.46462 R3 4.17168 -0.00004 0.00061 -0.00133 -0.00072 4.17096 R4 3.46581 0.00002 0.00013 0.00044 0.00057 3.46638 R5 3.46488 0.00003 0.00006 -0.00035 -0.00029 3.46459 R6 4.17199 -0.00004 0.00056 -0.00146 -0.00090 4.17108 R7 2.68440 0.00004 0.00010 -0.00037 -0.00027 2.68413 R8 2.68798 -0.00002 -0.00002 -0.00014 -0.00017 2.68782 R9 2.64647 -0.00003 -0.00002 -0.00014 -0.00016 2.64631 R10 2.85872 -0.00001 -0.00011 -0.00003 -0.00014 2.85858 R11 2.06099 -0.00001 -0.00001 -0.00006 -0.00007 2.06091 R12 2.64117 -0.00003 -0.00007 -0.00002 -0.00010 2.64107 R13 2.64043 -0.00003 -0.00005 -0.00011 -0.00016 2.64027 R14 2.85601 -0.00001 -0.00014 -0.00002 -0.00016 2.85585 R15 2.06093 -0.00001 -0.00001 -0.00005 -0.00006 2.06087 R16 2.64508 -0.00003 -0.00003 -0.00011 -0.00014 2.64494 R17 2.86162 -0.00002 -0.00019 0.00023 0.00004 2.86166 R18 2.07449 -0.00001 -0.00005 -0.00012 -0.00017 2.07433 R19 2.07561 -0.00001 0.00000 -0.00026 -0.00026 2.07536 R20 2.07369 -0.00001 -0.00002 -0.00022 -0.00025 2.07344 R21 2.08019 -0.00001 0.00000 -0.00025 -0.00024 2.07995 R22 2.07505 -0.00001 -0.00002 -0.00021 -0.00024 2.07482 R23 2.07386 -0.00001 -0.00002 -0.00021 -0.00022 2.07363 R24 2.07578 -0.00001 -0.00004 -0.00006 -0.00010 2.07567 R25 2.07257 -0.00001 -0.00004 -0.00017 -0.00021 2.07235 R26 2.07695 -0.00002 -0.00001 -0.00026 -0.00027 2.07668 R27 2.68312 0.00000 -0.00009 -0.00045 -0.00054 2.68258 R28 2.68098 -0.00004 0.00010 -0.00019 -0.00009 2.68088 R29 2.64413 -0.00003 -0.00002 0.00006 0.00004 2.64416 R30 2.85753 -0.00004 -0.00010 0.00029 0.00020 2.85772 R31 2.06177 -0.00001 -0.00001 -0.00010 -0.00011 2.06166 R32 2.64163 -0.00005 -0.00003 -0.00042 -0.00045 2.64118 R33 2.63784 -0.00002 0.00002 0.00031 0.00033 2.63818 R34 2.85451 -0.00002 -0.00016 -0.00005 -0.00021 2.85430 R35 2.05900 -0.00002 0.00001 -0.00000 0.00001 2.05900 R36 2.64165 -0.00003 -0.00001 -0.00016 -0.00017 2.64148 R37 2.85413 -0.00003 -0.00024 0.00019 -0.00005 2.85408 R38 2.07465 -0.00002 0.00009 -0.00039 -0.00030 2.07436 R39 2.07303 -0.00002 -0.00001 -0.00030 -0.00032 2.07271 R40 2.06898 -0.00002 -0.00009 0.00014 0.00004 2.06903 R41 2.07657 -0.00002 -0.00005 -0.00050 -0.00055 2.07602 R42 2.07309 -0.00002 -0.00001 -0.00009 -0.00010 2.07299 R43 2.07775 0.00003 0.00002 -0.00003 -0.00000 2.07775 R44 2.06916 0.00001 0.00011 -0.00019 -0.00009 2.06907 R45 2.07197 -0.00001 0.00002 -0.00031 -0.00028 2.07169 R46 2.07812 -0.00001 -0.00009 -0.00005 -0.00014 2.07798 R47 2.68253 0.00004 0.00008 -0.00023 -0.00016 2.68237 R48 2.68991 -0.00001 -0.00003 -0.00021 -0.00024 2.68967 R49 2.64836 -0.00004 -0.00004 -0.00014 -0.00018 2.64818 R50 2.85874 -0.00001 -0.00011 0.00001 -0.00010 2.85864 R51 2.06083 -0.00001 -0.00001 -0.00005 -0.00006 2.06077 R52 2.63925 -0.00003 -0.00004 -0.00004 -0.00008 2.63917 R53 2.64239 -0.00004 -0.00007 -0.00014 -0.00020 2.64219 R54 2.85599 -0.00001 -0.00014 -0.00003 -0.00017 2.85582 R55 2.06111 -0.00001 -0.00001 -0.00005 -0.00006 2.06105 R56 2.64323 -0.00002 -0.00001 -0.00013 -0.00013 2.64310 R57 2.86172 -0.00002 -0.00018 0.00019 0.00001 2.86173 R58 2.07445 -0.00001 -0.00005 -0.00017 -0.00022 2.07424 R59 2.07563 -0.00001 0.00001 -0.00026 -0.00025 2.07538 R60 2.07373 -0.00001 -0.00002 -0.00022 -0.00024 2.07350 R61 2.08015 -0.00001 0.00001 -0.00025 -0.00024 2.07991 R62 2.07385 -0.00001 -0.00001 -0.00019 -0.00020 2.07365 R63 2.07500 -0.00002 -0.00003 -0.00023 -0.00026 2.07474 R64 2.07574 -0.00001 -0.00005 -0.00002 -0.00008 2.07566 R65 2.07256 -0.00001 -0.00004 -0.00018 -0.00022 2.07234 R66 2.07694 -0.00001 -0.00001 -0.00025 -0.00026 2.07669 R67 2.68308 0.00006 -0.00015 -0.00043 -0.00058 2.68250 R68 2.68095 -0.00002 0.00005 -0.00005 0.00001 2.68095 R69 2.64414 -0.00003 -0.00001 0.00001 0.00000 2.64414 R70 2.85755 -0.00004 -0.00010 0.00021 0.00011 2.85767 R71 2.06177 -0.00001 -0.00001 -0.00009 -0.00011 2.06166 R72 2.64164 -0.00005 -0.00002 -0.00044 -0.00046 2.64118 R73 2.63786 -0.00003 0.00004 0.00022 0.00025 2.63812 R74 2.85452 -0.00001 -0.00016 -0.00007 -0.00023 2.85428 R75 2.05900 -0.00002 0.00001 -0.00000 0.00001 2.05900 R76 2.64165 -0.00004 -0.00000 -0.00016 -0.00016 2.64148 R77 2.85413 -0.00003 -0.00027 0.00022 -0.00005 2.85408 R78 2.07465 -0.00003 0.00010 -0.00033 -0.00023 2.07442 R79 2.07302 -0.00001 -0.00002 -0.00029 -0.00031 2.07272 R80 2.06899 -0.00003 -0.00006 -0.00000 -0.00007 2.06892 R81 2.07774 0.00003 0.00002 -0.00001 0.00001 2.07775 R82 2.07309 -0.00002 -0.00001 -0.00011 -0.00011 2.07297 R83 2.07659 -0.00002 -0.00004 -0.00052 -0.00057 2.07602 R84 2.06918 -0.00000 0.00011 -0.00021 -0.00010 2.06908 R85 2.07198 -0.00002 0.00002 -0.00027 -0.00025 2.07173 R86 2.07812 -0.00001 -0.00009 -0.00014 -0.00023 2.07789 A1 1.89002 0.00006 -0.00016 0.00034 0.00018 1.89020 A2 2.03073 0.00009 0.00004 -0.00131 -0.00127 2.02946 A3 2.23552 -0.00016 -0.00034 0.00125 0.00091 2.23643 A4 1.89020 0.00016 -0.00032 0.00089 0.00058 1.89078 A5 2.02975 0.00005 -0.00016 -0.00141 -0.00157 2.02818 A6 2.23560 -0.00021 -0.00019 0.00117 0.00098 2.23658 A7 2.16648 0.00002 0.00021 -0.00007 0.00014 2.16662 A8 2.03562 -0.00001 -0.00016 0.00017 0.00002 2.03564 A9 2.08074 -0.00001 -0.00004 -0.00016 -0.00020 2.08054 A10 2.07705 -0.00001 -0.00004 0.00001 -0.00003 2.07702 A11 2.15876 0.00005 0.00028 -0.00016 0.00012 2.15888 A12 2.04709 -0.00004 -0.00023 0.00013 -0.00010 2.04699 A13 2.06791 -0.00000 -0.00005 -0.00019 -0.00024 2.06766 A14 2.13777 0.00001 0.00012 0.00030 0.00042 2.13819 A15 2.07738 -0.00001 -0.00006 -0.00011 -0.00018 2.07720 A16 2.05612 -0.00000 -0.00014 -0.00042 -0.00055 2.05557 A17 2.11146 0.00001 0.00012 0.00002 0.00014 2.11159 A18 2.11548 -0.00001 0.00002 0.00040 0.00042 2.11590 A19 2.08164 -0.00001 -0.00007 0.00008 0.00000 2.08164 A20 2.13141 0.00001 0.00013 0.00013 0.00026 2.13167 A21 2.07012 -0.00000 -0.00006 -0.00020 -0.00026 2.06986 A22 2.08321 0.00000 -0.00003 0.00014 0.00011 2.08333 A23 2.13896 0.00000 0.00009 0.00002 0.00011 2.13907 A24 2.06095 -0.00001 -0.00006 -0.00017 -0.00023 2.06072 A25 1.94774 0.00002 0.00016 -0.00009 0.00008 1.94781 A26 1.94691 0.00000 0.00010 -0.00006 0.00004 1.94694 A27 1.92467 -0.00001 -0.00003 0.00015 0.00012 1.92479 A28 1.85833 -0.00001 -0.00006 -0.00018 -0.00024 1.85809 A29 1.89972 -0.00000 -0.00007 0.00006 -0.00001 1.89971 A30 1.88394 -0.00000 -0.00013 0.00013 0.00000 1.88394 A31 1.93438 0.00000 0.00010 0.00000 0.00010 1.93449 A32 1.94008 0.00000 0.00008 -0.00015 -0.00007 1.94001 A33 1.94107 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3.10799 D155 3.13645 -0.00001 0.00012 0.00095 0.00107 3.13752 D156 0.00666 -0.00000 0.00030 -0.00008 0.00022 0.00688 D157 -0.00938 0.00000 -0.00007 0.00025 0.00019 -0.00919 D158 -3.13917 0.00001 0.00010 -0.00077 -0.00067 -3.13984 D159 1.37496 0.00001 0.00091 -0.00134 -0.00043 1.37453 D160 -2.80942 0.00002 0.00073 -0.00103 -0.00030 -2.80971 D161 -0.70267 0.00001 0.00095 -0.00138 -0.00043 -0.70310 D162 -1.76219 -0.00000 0.00111 -0.00061 0.00050 -1.76169 D163 0.33662 0.00000 0.00093 -0.00030 0.00063 0.33725 D164 2.44337 -0.00001 0.00116 -0.00065 0.00050 2.44387 D165 -0.00334 -0.00001 -0.00022 -0.00079 -0.00101 -0.00435 D166 3.12023 -0.00002 -0.00061 -0.00290 -0.00352 3.11672 D167 -3.13304 -0.00000 -0.00004 -0.00183 -0.00187 -3.13492 D168 -0.00946 -0.00001 -0.00044 -0.00394 -0.00438 -0.01384 D169 3.13217 -0.00001 0.00031 0.00070 0.00101 3.13318 D170 -0.00681 0.00002 0.00001 0.00065 0.00067 -0.00614 D171 0.00874 0.00000 0.00072 0.00282 0.00354 0.01228 D172 -3.13023 0.00003 0.00042 0.00278 0.00320 -3.12704 D173 -1.21155 -0.00001 -0.00622 -0.03010 -0.03631 -1.24786 D174 2.97810 -0.00000 -0.00605 -0.02954 -0.03559 2.94251 D175 0.86936 -0.00000 -0.00630 -0.03043 -0.03673 0.83263 D176 1.91140 -0.00002 -0.00663 -0.03228 -0.03891 1.87248 D177 -0.18213 -0.00002 -0.00646 -0.03173 -0.03819 -0.22033 D178 -2.29087 -0.00002 -0.00671 -0.03262 -0.03933 -2.33020 D179 0.01324 -0.00002 0.00010 0.00035 0.00045 0.01368 D180 -3.10759 -0.00004 -0.00052 0.00224 0.00172 -3.10587 D181 -3.12576 0.00001 -0.00020 0.00031 0.00011 -3.12565 D182 0.03660 -0.00001 -0.00081 0.00220 0.00138 0.03798 D183 0.98780 0.00001 0.00371 0.00098 0.00469 0.99249 D184 3.08879 -0.00000 0.00379 0.00105 0.00484 3.09364 D185 -1.08378 -0.00000 0.00422 0.00025 0.00447 -1.07931 D186 -2.17515 0.00002 0.00435 -0.00097 0.00337 -2.17178 D187 -0.07415 0.00001 0.00443 -0.00090 0.00352 -0.07063 D188 2.03645 0.00001 0.00485 -0.00170 0.00315 2.03961 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.069273 0.001800 NO RMS Displacement 0.008906 0.001200 NO Predicted change in Energy=-3.303331D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 16:43:55 2016, MaxMem= 2147483648 cpu: 18.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.18D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.658884 -0.898489 -0.520183 2 15 0 -1.660548 -0.896464 0.521023 3 6 0 3.352451 -1.528144 -0.204035 4 6 0 3.706943 -2.338899 0.907042 5 6 0 5.041759 -2.733152 1.061504 6 1 0 5.306428 -3.345571 1.924219 7 6 0 6.045180 -2.355003 0.165167 8 6 0 5.681607 -1.550184 -0.917501 9 1 0 6.446144 -1.236476 -1.629119 10 6 0 4.361439 -1.134673 -1.126071 11 6 0 2.725326 -2.783420 1.968678 12 1 0 2.028973 -1.978627 2.237595 13 6 0 7.470756 -2.820740 0.351453 14 1 0 7.612648 -3.826490 -0.072561 15 6 0 4.070463 -0.263028 -2.329712 16 1 0 3.809664 0.761538 -2.031841 17 6 0 1.697752 0.931916 -0.422973 18 6 0 2.459030 1.632321 0.549160 19 6 0 2.475965 3.030966 0.512367 20 1 0 3.060327 3.562725 1.264696 21 6 0 1.764550 3.763809 -0.441705 22 6 0 1.019558 3.056947 -1.387393 23 1 0 0.449965 3.605490 -2.136956 24 6 0 0.976776 1.659890 -1.404222 25 6 0 3.265314 0.944284 1.627763 26 1 0 4.218292 0.565369 1.236347 27 6 0 1.786615 5.273987 -0.424911 28 1 0 2.812231 5.654335 -0.323257 29 6 0 0.183927 0.971163 -2.489626 30 1 0 -0.561847 0.291782 -2.064091 31 6 0 -3.353885 -1.525628 0.202404 32 6 0 -3.707082 -2.336690 -0.907671 33 6 0 -5.042305 -2.733314 -1.061522 34 1 0 -5.306562 -3.347347 -1.923117 35 6 0 -6.045740 -2.355772 -0.166513 36 6 0 -5.683263 -1.548517 0.916019 37 1 0 -6.447907 -1.234457 1.627515 38 6 0 -4.364393 -1.131968 1.124206 39 6 0 -2.726387 -2.780662 -1.970435 40 1 0 -2.026532 -1.977707 -2.235528 41 6 0 -7.472056 -2.821163 -0.347812 42 1 0 -7.674378 -3.711270 0.267153 43 6 0 -4.073344 -0.259101 2.326989 44 1 0 -3.808125 0.763958 2.027862 45 6 0 -1.697586 0.933951 0.423518 46 6 0 -2.457269 1.635211 -0.549179 47 6 0 -2.472468 3.033869 -0.512536 48 1 0 -3.055346 3.566304 -1.265541 49 6 0 -1.760598 3.765930 0.441799 50 6 0 -1.017083 3.058271 1.388008 51 1 0 -0.447082 3.606222 2.137692 52 6 0 -0.976342 1.661159 1.405193 53 6 0 -3.263653 0.948218 -1.628330 54 1 0 -4.216376 0.568763 -1.236724 55 6 0 -1.780129 5.276125 0.424290 56 1 0 -1.200746 5.664709 -0.425544 57 6 0 -0.185090 0.971657 2.491268 58 1 0 0.560378 0.291445 2.066516 59 14 0 -0.001548 -2.256186 0.000647 60 1 0 -1.346196 5.689331 1.343153 61 1 0 -2.805134 5.658042 0.322376 62 1 0 -4.948827 -0.211515 2.985683 63 1 0 -3.221281 -0.650786 2.899904 64 1 0 -7.672214 -3.087864 -1.393247 65 1 0 -8.185090 -2.044044 -0.042747 66 1 0 -2.114909 -3.626033 -1.627540 67 1 0 -3.262450 -3.096257 -2.874310 68 1 0 -0.336370 1.707883 -3.112830 69 1 0 0.842498 0.364190 -3.127611 70 1 0 1.353202 5.687485 -1.343896 71 1 0 1.207945 5.663868 0.424811 72 1 0 3.481078 1.645827 2.442819 73 1 0 2.732187 0.081870 2.041022 74 1 0 0.335347 1.707882 3.114978 75 1 0 -0.844867 0.365385 3.128601 76 1 0 -3.480037 1.650833 -2.442305 77 1 0 -2.730785 0.086469 -2.043159 78 1 0 2.109987 -3.624566 1.622350 79 1 0 3.260588 -3.105133 2.870834 80 1 0 4.944515 -0.219681 -2.990605 81 1 0 3.215617 -0.652711 -2.899835 82 1 0 7.733970 -2.874989 1.416001 83 1 0 8.177277 -2.146956 -0.149496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245650 0.0644034 0.0495739 Leave Link 202 at Mon Jul 4 16:43:55 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1509539179 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977536596 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9532002584 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 16:43:55 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.38D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0847122195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 16:48:19 2016, MaxMem= 2147483648 cpu: 2072.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 16:48:20 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000011 -0.000020 0.000139 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58368452186 Leave Link 401 at Mon Jul 4 16:48:55 2016, MaxMem= 2147483648 cpu: 282.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93153934253 DIIS: error= 6.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93153934253 IErMin= 1 ErrMin= 6.20D-04 ErrMax= 6.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 3.30D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=3.09D-03 OVMax= 5.27D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 E= -2369.93207401093 Delta-E= -0.000534668397 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93207401093 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-07 BMatP= 3.30D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.100D+01 Coeff: -0.365D-02 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.88D-04 DE=-5.35D-04 OVMax= 1.56D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93225611984 Delta-E= -0.000182108907 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93225611984 IErMin= 1 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.88D-04 DE=-1.82D-04 OVMax= 3.81D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 1.00D+00 E= -2369.93222646655 Delta-E= 0.000029653288 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93225611984 IErMin= 1 ErrMin= 6.03D-05 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.26D-05 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01 Coeff-Com: 0.658D+00 0.342D+00 Coeff-En: 0.740D+00 0.260D+00 Coeff: 0.703D+00 0.297D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=9.19D-04 DE= 2.97D-05 OVMax= 3.61D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.29D-06 CP: 1.00D+00 9.51D-01 E= -2369.93227037638 Delta-E= -0.000043909828 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227037638 IErMin= 3 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-01 0.185D+00 0.765D+00 Coeff: 0.499D-01 0.185D+00 0.765D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.79D-04 DE=-4.39D-05 OVMax= 8.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 9.81D-01 8.79D-01 E= -2369.93227031321 Delta-E= 0.000000063166 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93227037638 IErMin= 3 ErrMin= 3.57D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.120D+00 0.601D+00 0.290D+00 Coeff: -0.119D-01 0.120D+00 0.601D+00 0.290D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.69D-04 DE= 6.32D-08 OVMax= 6.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.81D-07 CP: 1.00D+00 9.85D-01 8.76D-01 3.63D-01 E= -2369.93227287052 Delta-E= -0.000002557309 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227287052 IErMin= 5 ErrMin= 8.73D-06 ErrMax= 8.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.761D-01 0.387D+00 0.209D+00 0.340D+00 Coeff: -0.113D-01 0.761D-01 0.387D+00 0.209D+00 0.340D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=4.48D-05 DE=-2.56D-06 OVMax= 1.56D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 9.85D-01 8.71D-01 4.15D-01 6.72D-01 E= -2369.93227297798 Delta-E= -0.000000107466 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227297798 IErMin= 6 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 9.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.300D-01 0.152D+00 0.877D-01 0.233D+00 0.502D+00 Coeff: -0.512D-02 0.300D-01 0.152D+00 0.877D-01 0.233D+00 0.502D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.02D-05 DE=-1.07D-07 OVMax= 4.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.96D-08 CP: 1.00D+00 9.85D-01 8.72D-01 4.04D-01 7.11D-01 CP: 7.78D-01 E= -2369.93227298498 Delta-E= -0.000000006994 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227298498 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 7.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.120D-01 0.603D-01 0.361D-01 0.126D+00 0.368D+00 Coeff-Com: 0.400D+00 Coeff: -0.220D-02 0.120D-01 0.603D-01 0.361D-01 0.126D+00 0.368D+00 Coeff: 0.400D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=7.30D-06 DE=-6.99D-09 OVMax= 2.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 9.85D-01 8.71D-01 4.09D-01 7.12D-01 CP: 7.94D-01 5.60D-01 E= -2369.93227298660 Delta-E= -0.000000001617 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227298660 IErMin= 8 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-03 0.378D-02 0.190D-01 0.120D-01 0.555D-01 0.199D+00 Coeff-Com: 0.328D+00 0.384D+00 Coeff: -0.782D-03 0.378D-02 0.190D-01 0.120D-01 0.555D-01 0.199D+00 Coeff: 0.328D+00 0.384D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.14D-06 DE=-1.62D-09 OVMax= 9.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 9.85D-01 8.71D-01 4.06D-01 7.16D-01 CP: 7.96D-01 6.50D-01 5.81D-01 E= -2369.93227298716 Delta-E= -0.000000000559 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93227298716 IErMin= 9 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-03 0.124D-02 0.640D-02 0.435D-02 0.242D-01 0.978D-01 Coeff-Com: 0.189D+00 0.278D+00 0.399D+00 Coeff: -0.300D-03 0.124D-02 0.640D-02 0.435D-02 0.242D-01 0.978D-01 Coeff: 0.189D+00 0.278D+00 0.399D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=8.68D-07 DE=-5.59D-10 OVMax= 2.39D-06 SCF Done: E(RB97D) = -2369.93227299 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0031 KE= 2.362492869314D+03 PE=-1.603944943185D+04 EE= 6.067071089287D+03 Leave Link 502 at Mon Jul 4 16:53:17 2016, MaxMem= 2147483648 cpu: 2033.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 16:53:23 2016, MaxMem= 2147483648 cpu: 44.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 16:53:23 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 16:54:14 2016, MaxMem= 2147483648 cpu: 387.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.43955761D-05 8.58809302D-01 6.21410611D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000080363 -0.000180224 0.000027953 2 15 0.000095454 -0.000206713 0.000074911 3 6 0.000050836 0.000165215 0.000084133 4 6 0.000001790 -0.000029183 -0.000065333 5 6 -0.000037624 -0.000104532 -0.000065865 6 1 -0.000007247 -0.000014073 -0.000021947 7 6 0.000130261 0.000008732 -0.000019969 8 6 -0.000093462 0.000030871 0.000064409 9 1 -0.000024193 -0.000002054 0.000003213 10 6 0.000015392 0.000046800 0.000036465 11 6 -0.000011580 0.000037834 0.000003764 12 1 0.000020990 0.000041855 -0.000032583 13 6 0.000048860 0.000024273 0.000002390 14 1 -0.000013424 -0.000051277 0.000042340 15 6 0.000020990 -0.000002350 -0.000048555 16 1 0.000024765 0.000032447 -0.000051497 17 6 -0.000090850 -0.000121967 0.000140334 18 6 -0.000158059 -0.000007780 -0.000114294 19 6 -0.000090709 -0.000002318 -0.000076284 20 1 0.000014790 0.000006422 -0.000043502 21 6 0.000084045 -0.000147259 0.000055730 22 6 0.000128778 0.000119393 0.000049036 23 1 -0.000001888 0.000024267 -0.000010274 24 6 -0.000059614 0.000068323 0.000010304 25 6 0.000194705 -0.000031998 -0.000029556 26 1 -0.000047948 0.000032212 0.000082960 27 6 -0.000004198 -0.000079528 -0.000016849 28 1 -0.000079909 0.000042824 0.000018956 29 6 0.000006323 -0.000001628 -0.000044120 30 1 -0.000004264 -0.000025624 -0.000067394 31 6 -0.000039823 0.000156898 -0.000112501 32 6 -0.000011866 -0.000014391 0.000064569 33 6 0.000025009 -0.000089479 0.000090250 34 1 0.000007216 -0.000006147 0.000022681 35 6 -0.000111615 0.000035635 -0.000010260 36 6 0.000102534 0.000012173 -0.000054491 37 1 0.000020036 -0.000001766 -0.000001613 38 6 -0.000027808 0.000035648 -0.000078420 39 6 -0.000002379 0.000039772 -0.000035359 40 1 -0.000019788 0.000075466 0.000005997 41 6 -0.000047672 0.000024807 -0.000015062 42 1 0.000010834 -0.000069165 -0.000014367 43 6 0.000006609 0.000026839 0.000037363 44 1 -0.000001139 0.000027176 0.000024315 45 6 0.000042677 -0.000166825 -0.000108280 46 6 0.000155578 0.000028801 0.000133897 47 6 0.000071575 0.000035426 0.000076110 48 1 -0.000005019 0.000017124 0.000029499 49 6 -0.000112098 -0.000135058 0.000029381 50 6 -0.000106904 0.000090766 -0.000097363 51 1 0.000003509 0.000021138 0.000000482 52 6 0.000035528 0.000063934 -0.000011013 53 6 -0.000093491 0.000018036 0.000009722 54 1 0.000034145 0.000003468 -0.000051884 55 6 0.000023345 -0.000071245 0.000031938 56 1 -0.000046985 -0.000002347 0.000016455 57 6 -0.000023672 0.000022799 0.000042896 58 1 -0.000032762 0.000004145 0.000085431 59 14 -0.000007917 0.000033818 0.000006755 60 1 -0.000027107 0.000038586 -0.000049225 61 1 0.000082690 0.000040266 -0.000028883 62 1 0.000059679 -0.000013838 -0.000016509 63 1 -0.000031924 -0.000049480 -0.000023272 64 1 0.000010223 0.000001143 0.000063426 65 1 0.000042160 0.000034968 -0.000022358 66 1 -0.000031678 -0.000069689 -0.000018365 67 1 0.000031593 -0.000014339 0.000055178 68 1 0.000049652 0.000059710 0.000048471 69 1 -0.000044948 -0.000004877 -0.000005269 70 1 0.000025634 0.000049188 0.000031755 71 1 0.000047717 -0.000000816 -0.000020588 72 1 0.000014839 0.000063102 -0.000074523 73 1 0.000000132 0.000022728 -0.000030966 74 1 -0.000040393 0.000037272 -0.000057416 75 1 0.000055277 -0.000024959 -0.000010386 76 1 -0.000011985 0.000075277 0.000054647 77 1 -0.000018440 -0.000019541 0.000007626 78 1 0.000024517 -0.000063822 0.000033021 79 1 -0.000036791 -0.000030347 -0.000049798 80 1 -0.000058009 -0.000000210 0.000019501 81 1 0.000030989 -0.000046748 0.000034783 82 1 -0.000009189 -0.000016694 -0.000059435 83 1 -0.000044938 0.000042714 0.000012581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206713 RMS 0.000059682 Leave Link 716 at Mon Jul 4 16:54:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000467610 RMS 0.000062993 Search for a local minimum. Step number 38 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62993D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 2.45D-06 DEPred=-3.30D-06 R=-7.41D-01 Trust test=-7.41D-01 RLast= 1.31D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00116 0.00266 0.00443 0.00463 Eigenvalues --- 0.00474 0.00491 0.00497 0.00505 0.00506 Eigenvalues --- 0.00515 0.00555 0.00853 0.01137 0.01242 Eigenvalues --- 0.01267 0.01289 0.01300 0.01345 0.01350 Eigenvalues --- 0.01375 0.01389 0.01395 0.01425 0.01440 Eigenvalues --- 0.01485 0.01500 0.01517 0.01600 0.01695 Eigenvalues --- 0.01864 0.01926 0.01939 0.01949 0.01993 Eigenvalues --- 0.02022 0.02037 0.02039 0.02040 0.02049 Eigenvalues --- 0.02049 0.02053 0.02058 0.02073 0.02084 Eigenvalues --- 0.02119 0.02174 0.02275 0.02617 0.02738 Eigenvalues --- 0.03008 0.03425 0.03743 0.06128 0.06884 Eigenvalues --- 0.06955 0.06998 0.07009 0.07017 0.07024 Eigenvalues --- 0.07038 0.07045 0.07054 0.07073 0.07075 Eigenvalues --- 0.07082 0.07091 0.07097 0.07111 0.07116 Eigenvalues --- 0.07119 0.07123 0.07138 0.07145 0.07150 Eigenvalues --- 0.07154 0.07184 0.07706 0.11009 0.14127 Eigenvalues --- 0.15243 0.15755 0.15894 0.15936 0.15974 Eigenvalues --- 0.15989 0.15992 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16008 0.16012 0.16017 0.16025 Eigenvalues --- 0.16026 0.16053 0.16072 0.16104 0.16112 Eigenvalues --- 0.16151 0.16251 0.17428 0.18314 0.19500 Eigenvalues --- 0.20085 0.20881 0.21321 0.22916 0.23442 Eigenvalues --- 0.23446 0.23465 0.23476 0.23494 0.23505 Eigenvalues --- 0.23511 0.23891 0.23951 0.24043 0.24190 Eigenvalues --- 0.24399 0.24614 0.24737 0.24955 0.24970 Eigenvalues --- 0.24989 0.24992 0.24993 0.24995 0.25004 Eigenvalues --- 0.25041 0.25095 0.25350 0.25467 0.27756 Eigenvalues --- 0.28097 0.28811 0.29140 0.29778 0.29919 Eigenvalues --- 0.30063 0.30187 0.30266 0.30291 0.30314 Eigenvalues --- 0.30361 0.30398 0.30553 0.30801 0.31780 Eigenvalues --- 0.32370 0.32640 0.33208 0.33212 0.33237 Eigenvalues --- 0.33247 0.33305 0.33321 0.33345 0.33351 Eigenvalues --- 0.33368 0.33409 0.33417 0.33418 0.33421 Eigenvalues --- 0.33431 0.33439 0.33456 0.33461 0.33464 Eigenvalues --- 0.33466 0.33475 0.33497 0.33499 0.33523 Eigenvalues --- 0.33539 0.33556 0.33595 0.33601 0.33609 Eigenvalues --- 0.33626 0.33718 0.33886 0.33927 0.33990 Eigenvalues --- 0.34251 0.34463 0.34477 0.34529 0.34541 Eigenvalues --- 0.34548 0.34582 0.34732 0.34805 0.36225 Eigenvalues --- 0.38197 0.39182 0.39709 0.40091 0.40577 Eigenvalues --- 0.41527 0.41898 0.42323 0.42798 0.43020 Eigenvalues --- 0.43310 0.44115 0.44189 0.44408 0.44491 Eigenvalues --- 0.44632 0.44837 0.45087 0.45173 0.45185 Eigenvalues --- 0.45221 0.45507 0.45681 0.46773 0.55994 Eigenvalues --- 0.63125 0.76703 2.75760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.83583681D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.70D-06 SmlDif= 1.00D-05 RMS Error= 0.1563684648D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.28487 0.33641 0.10511 0.14895 0.12465 Iteration 1 RMS(Cart)= 0.00522442 RMS(Int)= 0.00002420 Iteration 2 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ITry= 1 IFail=0 DXMaxC= 3.40D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46629 -0.00005 -0.00016 -0.00010 -0.00027 3.46602 R2 3.46462 0.00008 0.00036 -0.00013 0.00023 3.46485 R3 4.17096 0.00002 0.00088 -0.00035 0.00053 4.17150 R4 3.46638 -0.00008 -0.00027 -0.00011 -0.00038 3.46600 R5 3.46459 0.00006 0.00034 -0.00018 0.00016 3.46475 R6 4.17108 0.00004 0.00102 -0.00042 0.00061 4.17169 R7 2.68413 0.00016 0.00028 0.00008 0.00036 2.68449 R8 2.68782 0.00002 0.00013 0.00002 0.00015 2.68796 R9 2.64631 0.00004 0.00013 0.00005 0.00018 2.64649 R10 2.85858 0.00002 0.00008 0.00007 0.00015 2.85873 R11 2.06091 0.00002 0.00004 0.00002 0.00007 2.06098 R12 2.64107 0.00003 0.00003 0.00003 0.00006 2.64113 R13 2.64027 0.00005 0.00009 0.00006 0.00015 2.64043 R14 2.85585 0.00002 0.00006 0.00003 0.00010 2.85595 R15 2.06087 0.00002 0.00004 0.00002 0.00006 2.06093 R16 2.64494 0.00003 0.00009 0.00000 0.00010 2.64503 R17 2.86166 -0.00003 -0.00012 0.00003 -0.00010 2.86156 R18 2.07433 0.00005 0.00010 0.00006 0.00016 2.07449 R19 2.07536 0.00007 0.00020 0.00008 0.00028 2.07564 R20 2.07344 0.00007 0.00018 0.00006 0.00024 2.07369 R21 2.07995 0.00007 0.00019 0.00008 0.00027 2.08022 R22 2.07482 0.00006 0.00017 0.00004 0.00020 2.07502 R23 2.07363 0.00007 0.00017 0.00009 0.00025 2.07389 R24 2.07567 0.00006 0.00005 0.00015 0.00020 2.07588 R25 2.07235 0.00006 0.00014 0.00007 0.00021 2.07257 R26 2.07668 0.00006 0.00021 0.00003 0.00024 2.07693 R27 2.68258 0.00019 0.00031 0.00000 0.00031 2.68290 R28 2.68088 0.00010 0.00016 0.00011 0.00027 2.68115 R29 2.64416 0.00000 -0.00002 0.00004 0.00002 2.64418 R30 2.85772 -0.00010 -0.00017 -0.00023 -0.00041 2.85732 R31 2.06166 0.00003 0.00008 0.00002 0.00010 2.06176 R32 2.64118 0.00008 0.00032 0.00001 0.00033 2.64150 R33 2.63818 -0.00005 -0.00021 -0.00001 -0.00022 2.63796 R34 2.85430 0.00001 0.00008 -0.00001 0.00007 2.85437 R35 2.05900 0.00001 0.00000 -0.00000 -0.00000 2.05900 R36 2.64148 0.00001 0.00013 -0.00008 0.00006 2.64154 R37 2.85408 -0.00006 -0.00011 -0.00010 -0.00020 2.85388 R38 2.07436 0.00007 0.00030 0.00007 0.00036 2.07472 R39 2.07271 0.00009 0.00024 0.00008 0.00032 2.07303 R40 2.06903 -0.00001 -0.00009 -0.00004 -0.00013 2.06890 R41 2.07602 0.00008 0.00038 0.00004 0.00042 2.07645 R42 2.07299 0.00006 0.00008 0.00007 0.00014 2.07313 R43 2.07775 0.00004 0.00004 0.00005 0.00009 2.07784 R44 2.06907 0.00003 0.00015 -0.00003 0.00012 2.06919 R45 2.07169 0.00009 0.00024 0.00008 0.00033 2.07201 R46 2.07798 0.00003 0.00004 0.00001 0.00005 2.07803 R47 2.68237 0.00009 0.00021 0.00009 0.00030 2.68267 R48 2.68967 0.00009 0.00018 0.00003 0.00021 2.68988 R49 2.64818 0.00003 0.00012 -0.00001 0.00011 2.64829 R50 2.85864 0.00001 0.00004 0.00006 0.00010 2.85874 R51 2.06077 0.00002 0.00004 0.00003 0.00007 2.06083 R52 2.63917 0.00004 0.00003 0.00008 0.00012 2.63929 R53 2.64219 0.00005 0.00010 0.00000 0.00010 2.64229 R54 2.85582 0.00002 0.00007 0.00004 0.00010 2.85593 R55 2.06105 0.00002 0.00004 0.00001 0.00005 2.06110 R56 2.64310 0.00005 0.00011 0.00007 0.00018 2.64328 R57 2.86173 -0.00002 -0.00010 0.00006 -0.00004 2.86169 R58 2.07424 0.00007 0.00014 0.00003 0.00017 2.07440 R59 2.07538 0.00008 0.00020 0.00009 0.00028 2.07566 R60 2.07350 0.00006 0.00018 0.00006 0.00023 2.07373 R61 2.07991 0.00007 0.00019 0.00009 0.00028 2.08019 R62 2.07365 0.00006 0.00015 0.00008 0.00023 2.07388 R63 2.07474 0.00006 0.00018 0.00003 0.00021 2.07495 R64 2.07566 0.00003 0.00002 0.00009 0.00012 2.07578 R65 2.07234 0.00006 0.00014 0.00007 0.00022 2.07256 R66 2.07669 0.00006 0.00020 0.00005 0.00024 2.07693 R67 2.68250 0.00021 0.00034 0.00014 0.00048 2.68298 R68 2.68095 0.00009 0.00003 0.00012 0.00015 2.68110 R69 2.64414 0.00002 0.00002 0.00004 0.00005 2.64420 R70 2.85767 -0.00006 -0.00011 -0.00018 -0.00030 2.85737 R71 2.06166 0.00003 0.00007 0.00001 0.00008 2.06175 R72 2.64118 0.00008 0.00033 0.00003 0.00036 2.64154 R73 2.63812 -0.00002 -0.00014 0.00001 -0.00013 2.63799 R74 2.85428 0.00001 0.00010 0.00002 0.00012 2.85440 R75 2.05900 0.00001 0.00000 0.00000 0.00001 2.05901 R76 2.64148 0.00001 0.00013 -0.00009 0.00004 2.64152 R77 2.85408 -0.00004 -0.00014 -0.00004 -0.00018 2.85390 R78 2.07442 0.00004 0.00025 -0.00002 0.00023 2.07465 R79 2.07272 0.00009 0.00023 0.00007 0.00030 2.07301 R80 2.06892 0.00003 0.00001 0.00004 0.00005 2.06897 R81 2.07775 0.00004 0.00003 0.00005 0.00008 2.07783 R82 2.07297 0.00006 0.00009 0.00007 0.00016 2.07314 R83 2.07602 0.00009 0.00040 0.00005 0.00044 2.07646 R84 2.06908 0.00006 0.00018 -0.00002 0.00015 2.06923 R85 2.07173 0.00008 0.00022 0.00005 0.00027 2.07200 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-0.00248 -3.11995 D106 -0.00271 -0.00004 -0.00176 0.00024 -0.00152 -0.00423 D107 -0.00545 -0.00002 -0.00030 -0.00016 -0.00046 -0.00591 D108 3.10931 -0.00002 0.00020 0.00030 0.00050 3.10982 D109 3.11125 0.00003 0.00194 0.00020 0.00214 3.11339 D110 -0.01854 0.00002 0.00140 0.00002 0.00142 -0.01712 D111 -0.00298 0.00001 0.00013 0.00015 0.00028 -0.00270 D112 -3.13276 -0.00000 -0.00041 -0.00003 -0.00044 -3.13320 D113 3.13021 0.00000 0.00026 0.00009 0.00035 3.13056 D114 0.00575 0.00001 0.00015 0.00008 0.00023 0.00598 D115 0.01370 0.00001 -0.00020 -0.00034 -0.00054 0.01316 D116 -3.11075 0.00001 -0.00031 -0.00035 -0.00066 -3.11142 D117 -0.69724 -0.00001 -0.00084 0.00035 -0.00049 -0.69773 D118 1.37929 0.00000 -0.00065 0.00036 -0.00029 1.37900 D119 -2.81093 -0.00000 -0.00073 0.00027 -0.00046 -2.81139 D120 2.41796 -0.00002 -0.00035 0.00081 0.00045 2.41841 D121 -1.78870 -0.00000 -0.00017 0.00082 0.00065 -1.78805 D122 0.30427 -0.00000 -0.00024 0.00073 0.00048 0.30475 D123 0.00253 0.00000 0.00017 0.00001 0.00018 0.00271 D124 -3.12237 0.00000 0.00040 0.00017 0.00057 -3.12180 D125 -3.12184 0.00001 0.00006 -0.00000 0.00006 -3.12179 D126 0.03644 0.00001 0.00029 0.00016 0.00044 0.03688 D127 3.13594 0.00000 -0.00003 0.00014 0.00011 3.13605 D128 -0.01142 -0.00001 -0.00035 -0.00002 -0.00037 -0.01179 D129 -0.02230 -0.00000 -0.00026 -0.00002 -0.00028 -0.02259 D130 3.11351 -0.00001 -0.00057 -0.00019 -0.00076 3.11276 D131 1.68030 -0.00001 0.00069 -0.00575 -0.00506 1.67524 D132 -0.40736 -0.00001 0.00065 -0.00557 -0.00492 -0.41228 D133 -2.52083 -0.00001 0.00063 -0.00562 -0.00499 -2.52582 D134 -1.44407 -0.00001 0.00092 -0.00558 -0.00466 -1.44873 D135 2.75146 -0.00001 0.00088 -0.00541 -0.00453 2.74693 D136 0.63799 -0.00001 0.00086 -0.00546 -0.00459 0.63340 D137 0.01171 0.00000 0.00020 -0.00006 0.00014 0.01185 D138 -3.14117 0.00001 0.00072 0.00011 0.00083 -3.14034 D139 -3.13561 -0.00001 -0.00011 -0.00022 -0.00033 -3.13595 D140 -0.00531 0.00000 0.00040 -0.00005 0.00036 -0.00495 D141 1.19574 0.00000 -0.00157 0.00071 -0.00087 1.19487 D142 -2.98251 0.00000 -0.00143 0.00059 -0.00084 -2.98335 D143 -0.87703 -0.00001 -0.00167 0.00063 -0.00104 -0.87807 D144 -1.93419 -0.00001 -0.00210 0.00053 -0.00158 -1.93577 D145 0.17074 -0.00001 -0.00196 0.00041 -0.00155 0.16919 D146 2.27623 -0.00002 -0.00220 0.00045 -0.00175 2.27448 D147 3.09344 0.00007 0.00090 0.00107 0.00197 3.09541 D148 -0.04273 0.00004 0.00007 0.00077 0.00084 -0.04189 D149 0.00086 -0.00004 -0.00086 0.00016 -0.00070 0.00015 D150 -3.13531 -0.00007 -0.00169 -0.00014 -0.00183 -3.13714 D151 -3.10583 -0.00008 -0.00059 -0.00089 -0.00148 -3.10731 D152 0.01296 -0.00002 0.00108 -0.00034 0.00074 0.01371 D153 -0.01081 0.00003 0.00109 -0.00003 0.00106 -0.00975 D154 3.10799 0.00009 0.00275 0.00052 0.00328 3.11127 D155 3.13752 -0.00001 -0.00081 0.00005 -0.00076 3.13676 D156 0.00688 0.00002 0.00002 -0.00013 -0.00011 0.00677 D157 -0.00919 0.00002 -0.00003 0.00033 0.00031 -0.00889 D158 -3.13984 0.00005 0.00081 0.00015 0.00096 -3.13888 D159 1.37453 0.00003 0.00098 -0.00058 0.00040 1.37493 D160 -2.80971 0.00002 0.00077 -0.00019 0.00058 -2.80913 D161 -0.70310 0.00003 0.00100 -0.00031 0.00069 -0.70241 D162 -1.76169 -0.00000 0.00016 -0.00088 -0.00072 -1.76240 D163 0.33725 -0.00001 -0.00005 -0.00048 -0.00054 0.33672 D164 2.44387 -0.00000 0.00018 -0.00061 -0.00043 2.44344 D165 -0.00435 0.00000 0.00058 -0.00004 0.00054 -0.00381 D166 3.11672 0.00000 0.00185 -0.00002 0.00182 3.11854 D167 -3.13492 0.00003 0.00142 -0.00022 0.00120 -3.13372 D168 -0.01384 0.00003 0.00268 -0.00020 0.00248 -0.01136 D169 3.13318 -0.00002 -0.00062 0.00020 -0.00042 3.13275 D170 -0.00614 -0.00001 -0.00034 0.00018 -0.00016 -0.00631 D171 0.01228 -0.00002 -0.00190 0.00018 -0.00172 0.01057 D172 -3.12704 -0.00001 -0.00162 0.00016 -0.00146 -3.12849 D173 -1.24786 -0.00001 0.02198 -0.00616 0.01581 -1.23205 D174 2.94251 0.00002 0.02161 -0.00570 0.01591 2.95843 D175 0.83263 0.00002 0.02224 -0.00598 0.01626 0.84890 D176 1.87248 -0.00001 0.02329 -0.00615 0.01715 1.88963 D177 -0.22033 0.00002 0.02293 -0.00568 0.01725 -0.20308 D178 -2.33020 0.00001 0.02356 -0.00596 0.01760 -2.31260 D179 0.01368 -0.00001 -0.00048 -0.00015 -0.00063 0.01305 D180 -3.10587 -0.00006 -0.00209 -0.00068 -0.00277 -3.10863 D181 -3.12565 0.00000 -0.00021 -0.00017 -0.00037 -3.12603 D182 0.03798 -0.00005 -0.00181 -0.00070 -0.00251 0.03548 D183 0.99249 -0.00003 -0.00083 -0.00109 -0.00192 0.99056 D184 3.09364 -0.00004 -0.00093 -0.00125 -0.00218 3.09146 D185 -1.07931 -0.00001 -0.00027 -0.00107 -0.00134 -1.08066 D186 -2.17178 0.00003 0.00083 -0.00054 0.00028 -2.17150 D187 -0.07063 0.00002 0.00073 -0.00070 0.00003 -0.07060 D188 2.03961 0.00004 0.00139 -0.00053 0.00086 2.04047 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.034012 0.001800 NO RMS Displacement 0.005224 0.001200 NO Predicted change in Energy=-4.988116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 16:54:18 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 3.45D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660367 -0.897880 -0.519250 2 15 0 -1.661346 -0.895916 0.519098 3 6 0 3.353952 -1.526962 -0.202881 4 6 0 3.708399 -2.338909 0.907584 5 6 0 5.042911 -2.735082 1.060598 6 1 0 5.307690 -3.348834 1.922377 7 6 0 6.045846 -2.356942 0.163668 8 6 0 5.682784 -1.550076 -0.917751 9 1 0 6.447329 -1.236571 -1.629501 10 6 0 4.362828 -1.133050 -1.124973 11 6 0 2.727024 -2.783810 1.969399 12 1 0 2.031098 -1.978898 2.239409 13 6 0 7.470988 -2.825090 0.347625 14 1 0 7.611951 -3.828726 -0.082040 15 6 0 4.071509 -0.260181 -2.327578 16 1 0 3.808784 0.763600 -2.028306 17 6 0 1.699310 0.932668 -0.422470 18 6 0 2.457404 1.633169 0.552321 19 6 0 2.472350 3.031886 0.517088 20 1 0 3.053097 3.563869 1.272129 21 6 0 1.761447 3.764519 -0.437782 22 6 0 1.019163 3.058082 -1.385744 23 1 0 0.449868 3.606808 -2.135398 24 6 0 0.978927 1.660939 -1.404139 25 6 0 3.260963 0.945213 1.632707 26 1 0 4.214544 0.566420 1.242102 27 6 0 1.781615 5.274743 -0.419469 28 1 0 2.808202 5.656684 -0.332182 29 6 0 0.186839 0.972004 -2.489815 30 1 0 -0.557582 0.291383 -2.063726 31 6 0 -3.354785 -1.524620 0.201265 32 6 0 -3.707910 -2.336648 -0.908329 33 6 0 -5.042661 -2.735687 -1.060563 34 1 0 -5.307030 -3.350688 -1.921478 35 6 0 -6.045464 -2.359206 -0.164302 36 6 0 -5.683424 -1.550624 0.917453 37 1 0 -6.447936 -1.237721 1.629638 38 6 0 -4.364899 -1.131888 1.124067 39 6 0 -2.727287 -2.780075 -1.971464 40 1 0 -2.028669 -1.976300 -2.237699 41 6 0 -7.471127 -2.827674 -0.343257 42 1 0 -7.669310 -3.720818 0.268910 43 6 0 -4.073842 -0.258672 2.326566 44 1 0 -3.809126 0.764484 2.027102 45 6 0 -1.698980 0.934597 0.422083 46 6 0 -2.456380 1.635828 -0.552783 47 6 0 -2.470403 3.034552 -0.517146 48 1 0 -3.050778 3.567146 -1.272032 49 6 0 -1.759561 3.766418 0.438382 50 6 0 -1.017932 3.059229 1.386320 51 1 0 -0.448666 3.607356 2.136438 52 6 0 -0.978273 1.662071 1.404069 53 6 0 -3.260005 0.948559 -1.633596 54 1 0 -4.213804 0.569738 -1.243662 55 6 0 -1.779606 5.276672 0.421189 56 1 0 -1.212834 5.665164 -0.437203 57 6 0 -0.186492 0.972084 2.489317 58 1 0 0.557653 0.291605 2.062469 59 14 0 -0.001266 -2.255251 -0.000204 60 1 0 -1.332112 5.690098 1.333528 61 1 0 -2.806198 5.658844 0.334883 62 1 0 -4.949322 -0.211448 2.985481 63 1 0 -3.221437 -0.650152 2.899360 64 1 0 -7.673668 -3.091005 -1.389218 65 1 0 -8.185421 -2.053562 -0.033134 66 1 0 -2.114501 -3.624569 -1.628259 67 1 0 -3.263689 -3.097095 -2.874788 68 1 0 -0.334900 1.708279 -3.112644 69 1 0 0.846135 0.366017 -3.128037 70 1 0 1.334770 5.688877 -1.331801 71 1 0 1.214291 5.662695 0.438808 72 1 0 3.475434 1.647197 2.447955 73 1 0 2.727292 0.082949 2.045395 74 1 0 0.335584 1.707684 3.112648 75 1 0 -0.845890 0.365759 3.127171 76 1 0 -3.473966 1.650825 -2.448724 77 1 0 -2.726246 0.086303 -2.046286 78 1 0 2.111259 -3.624700 1.622735 79 1 0 3.262806 -3.106441 2.871074 80 1 0 4.946162 -0.214634 -2.987715 81 1 0 3.217709 -0.650705 -2.898938 82 1 0 7.734087 -2.885449 1.411984 83 1 0 8.178354 -2.149257 -0.149653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245000 0.0644046 0.0495637 Leave Link 202 at Mon Jul 4 16:54:18 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9091577719 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977863672 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7113714047 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 16:54:18 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.38D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0850794159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 16:57:25 2016, MaxMem= 2147483648 cpu: 1478.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 16:57:26 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000048 0.000055 -0.000084 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58325031079 Leave Link 401 at Mon Jul 4 16:57:48 2016, MaxMem= 2147483648 cpu: 173.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93192658221 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93192658221 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-05 BMatP= 8.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=3.02D-03 OVMax= 2.25D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.85D-05 CP: 1.00D+00 E= -2369.93207013390 Delta-E= -0.000143551687 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93207013390 IErMin= 2 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 8.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-02 0.995D+00 Coeff: 0.473D-02 0.995D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=4.18D-04 DE=-1.44D-04 OVMax= 1.17D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93226007047 Delta-E= -0.000189936577 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93226007047 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=4.18D-04 DE=-1.90D-04 OVMax= 3.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 E= -2369.93221254857 Delta-E= 0.000047521900 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93226007047 IErMin= 1 ErrMin= 6.83D-05 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01 Coeff-Com: 0.703D+00 0.297D+00 Coeff-En: 0.784D+00 0.216D+00 Coeff: 0.752D+00 0.248D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=9.59D-04 DE= 4.75D-05 OVMax= 2.67D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.78D-06 CP: 1.00D+00 9.55D-01 E= -2369.93227629526 Delta-E= -0.000063746693 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227629526 IErMin= 3 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-01 0.114D+00 0.832D+00 Coeff: 0.542D-01 0.114D+00 0.832D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.65D-04 DE=-6.37D-05 OVMax= 5.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 9.80D-01 9.65D-01 E= -2369.93227618362 Delta-E= 0.000000111645 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93227629526 IErMin= 4 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.615D-01 0.585D+00 0.365D+00 Coeff: -0.113D-01 0.615D-01 0.585D+00 0.365D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.62D-04 DE= 1.12D-07 OVMax= 5.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.45D-07 CP: 1.00D+00 9.85D-01 9.40D-01 4.31D-01 E= -2369.93227742587 Delta-E= -0.000001242247 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227742587 IErMin= 5 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.368D-01 0.363D+00 0.257D+00 0.353D+00 Coeff: -0.105D-01 0.368D-01 0.363D+00 0.257D+00 0.353D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=3.75D-05 DE=-1.24D-06 OVMax= 1.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 9.84D-01 9.47D-01 4.97D-01 7.05D-01 E= -2369.93227750476 Delta-E= -0.000000078892 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227750476 IErMin= 6 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 6.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-02 0.164D-01 0.166D+00 0.129D+00 0.268D+00 0.425D+00 Coeff: -0.548D-02 0.164D-01 0.166D+00 0.129D+00 0.268D+00 0.425D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.76D-05 DE=-7.89D-08 OVMax= 6.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 1.00D+00 9.85D-01 9.48D-01 4.91D-01 7.35D-01 CP: 6.23D-01 E= -2369.93227751349 Delta-E= -0.000000008729 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227751349 IErMin= 7 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 9.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.554D-02 0.584D-01 0.515D-01 0.146D+00 0.346D+00 Coeff-Com: 0.395D+00 Coeff: -0.212D-02 0.554D-02 0.584D-01 0.515D-01 0.146D+00 0.346D+00 Coeff: 0.395D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=7.60D-06 DE=-8.73D-09 OVMax= 2.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 9.85D-01 9.46D-01 4.92D-01 7.35D-01 CP: 6.77D-01 5.04D-01 E= -2369.93227751618 Delta-E= -0.000000002690 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227751618 IErMin= 8 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-03 0.175D-02 0.193D-01 0.195D-01 0.691D-01 0.195D+00 Coeff-Com: 0.298D+00 0.399D+00 Coeff: -0.768D-03 0.175D-02 0.193D-01 0.195D-01 0.691D-01 0.195D+00 Coeff: 0.298D+00 0.399D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.91D-06 DE=-2.69D-09 OVMax= 8.84D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.85D-01 9.47D-01 4.92D-01 7.39D-01 CP: 6.72D-01 5.76D-01 6.17D-01 E= -2369.93227751655 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93227751655 IErMin= 9 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 3.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.455D-03 0.561D-02 0.664D-02 0.276D-01 0.876D-01 Coeff-Com: 0.151D+00 0.266D+00 0.455D+00 Coeff: -0.260D-03 0.455D-03 0.561D-02 0.664D-02 0.276D-01 0.876D-01 Coeff: 0.151D+00 0.266D+00 0.455D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=5.04D-07 DE=-3.73D-10 OVMax= 2.01D-06 SCF Done: E(RB97D) = -2369.93227752 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0032 KE= 2.362482962859D+03 PE=-1.603895589515D+04 EE= 6.066829283370D+03 Leave Link 502 at Mon Jul 4 17:02:18 2016, MaxMem= 2147483648 cpu: 2057.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 17:02:20 2016, MaxMem= 2147483648 cpu: 12.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 17:02:20 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 17:03:04 2016, MaxMem= 2147483648 cpu: 332.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-8.97140322D-04 8.57349233D-01 6.54047892D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000040716 -0.000061016 0.000007492 2 15 0.000067602 -0.000072004 0.000016478 3 6 -0.000001287 0.000049256 -0.000025726 4 6 0.000008245 -0.000028039 0.000020164 5 6 -0.000002005 0.000018914 -0.000001033 6 1 0.000002151 0.000010522 0.000001113 7 6 0.000022215 -0.000005381 -0.000018806 8 6 0.000022534 -0.000019329 0.000003498 9 1 0.000004738 -0.000000259 -0.000015456 10 6 -0.000016775 -0.000007167 0.000020357 11 6 0.000018668 0.000014831 0.000004474 12 1 -0.000003511 -0.000000822 0.000008380 13 6 -0.000014053 -0.000005721 -0.000010966 14 1 0.000000148 0.000013558 -0.000005049 15 6 -0.000014666 0.000034374 -0.000004893 16 1 -0.000008308 -0.000031399 0.000018556 17 6 0.000071882 0.000012869 0.000044916 18 6 0.000006942 0.000045966 -0.000043326 19 6 0.000037752 -0.000004005 0.000011605 20 1 0.000004200 -0.000002313 0.000013317 21 6 -0.000011693 -0.000014730 -0.000004331 22 6 -0.000037222 -0.000007297 0.000016636 23 1 -0.000003238 -0.000005242 -0.000021893 24 6 0.000023805 -0.000026106 -0.000072537 25 6 -0.000092254 0.000037135 0.000005843 26 1 0.000026932 0.000003958 -0.000051252 27 6 -0.000018114 0.000008554 -0.000019291 28 1 0.000020604 -0.000007363 0.000000377 29 6 0.000010892 -0.000024868 0.000008378 30 1 0.000008159 0.000013301 0.000004248 31 6 0.000015977 0.000037638 -0.000030264 32 6 0.000010279 -0.000036677 0.000007932 33 6 -0.000012878 -0.000000182 -0.000007068 34 1 -0.000003962 0.000008599 -0.000002775 35 6 -0.000013147 0.000011216 -0.000006915 36 6 -0.000013112 -0.000001675 0.000029345 37 1 -0.000002507 0.000001359 0.000013704 38 6 -0.000012388 -0.000007193 -0.000002362 39 6 -0.000007309 0.000009542 0.000000934 40 1 0.000001202 0.000005549 -0.000000424 41 6 0.000018282 0.000002783 0.000000716 42 1 -0.000007403 0.000005510 0.000020379 43 6 0.000001528 0.000021382 0.000003336 44 1 -0.000003396 -0.000016946 0.000002082 45 6 -0.000059903 0.000004273 -0.000021476 46 6 0.000001304 0.000048717 0.000003934 47 6 -0.000017744 -0.000021421 -0.000028558 48 1 -0.000009871 -0.000002787 -0.000002904 49 6 0.000036846 -0.000018949 -0.000015384 50 6 0.000016608 -0.000007054 -0.000002963 51 1 0.000002301 0.000006151 0.000025202 52 6 -0.000001928 0.000004152 0.000062673 53 6 0.000021044 0.000000112 0.000005541 54 1 -0.000011637 0.000021198 0.000018014 55 6 0.000000937 0.000014228 0.000026152 56 1 0.000014193 0.000019525 -0.000002832 57 6 -0.000019054 -0.000025452 0.000002281 58 1 -0.000009161 0.000009337 -0.000034006 59 14 -0.000012435 0.000032005 -0.000019626 60 1 0.000006156 -0.000006809 0.000007951 61 1 -0.000021699 -0.000014899 0.000003810 62 1 -0.000007623 0.000001182 0.000010931 63 1 0.000016309 -0.000000233 0.000008408 64 1 0.000002813 0.000005258 -0.000004828 65 1 -0.000010502 -0.000014295 0.000006207 66 1 0.000010144 0.000012361 0.000007197 67 1 -0.000005199 -0.000002061 -0.000006904 68 1 -0.000011002 -0.000024335 -0.000013384 69 1 -0.000011380 0.000006208 0.000014298 70 1 -0.000006993 -0.000005743 -0.000002885 71 1 -0.000014039 0.000011344 -0.000001098 72 1 -0.000003768 -0.000018255 0.000012399 73 1 0.000021273 -0.000012076 0.000009657 74 1 0.000007511 -0.000011272 0.000016330 75 1 0.000004324 0.000018678 0.000000074 76 1 0.000000857 -0.000013618 -0.000007598 77 1 0.000008784 0.000003679 0.000003097 78 1 -0.000005482 0.000011158 -0.000007552 79 1 0.000005657 0.000002856 0.000006714 80 1 0.000005695 -0.000003724 -0.000011767 81 1 -0.000016881 0.000001199 -0.000004775 82 1 0.000002649 -0.000003023 0.000010290 83 1 0.000006101 -0.000008699 -0.000012510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092254 RMS 0.000020264 Leave Link 716 at Mon Jul 4 17:03:04 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000143790 RMS 0.000021206 Search for a local minimum. Step number 39 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21206D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -4.53D-06 DEPred=-4.99D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 8.4090D-02 1.8453D-01 Trust test= 9.08D-01 RLast= 6.15D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00119 0.00295 0.00448 0.00463 Eigenvalues --- 0.00474 0.00491 0.00498 0.00504 0.00510 Eigenvalues --- 0.00516 0.00567 0.00799 0.01139 0.01248 Eigenvalues --- 0.01271 0.01287 0.01320 0.01347 0.01354 Eigenvalues --- 0.01378 0.01391 0.01421 0.01429 0.01448 Eigenvalues --- 0.01486 0.01506 0.01539 0.01642 0.01716 Eigenvalues --- 0.01887 0.01930 0.01940 0.01971 0.02008 Eigenvalues --- 0.02027 0.02037 0.02039 0.02044 0.02049 Eigenvalues --- 0.02050 0.02053 0.02058 0.02072 0.02084 Eigenvalues --- 0.02120 0.02173 0.02324 0.02668 0.02956 Eigenvalues --- 0.03090 0.03391 0.03773 0.06062 0.06902 Eigenvalues --- 0.06990 0.07009 0.07015 0.07024 0.07031 Eigenvalues --- 0.07044 0.07050 0.07056 0.07073 0.07080 Eigenvalues --- 0.07084 0.07094 0.07106 0.07114 0.07119 Eigenvalues --- 0.07121 0.07123 0.07142 0.07151 0.07158 Eigenvalues --- 0.07169 0.07223 0.07655 0.13381 0.14764 Eigenvalues --- 0.15501 0.15765 0.15889 0.15941 0.15963 Eigenvalues --- 0.15988 0.15994 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16007 0.16010 0.16013 0.16020 0.16021 Eigenvalues --- 0.16028 0.16046 0.16067 0.16110 0.16151 Eigenvalues --- 0.16204 0.16340 0.17816 0.18460 0.19515 Eigenvalues --- 0.20136 0.20894 0.21505 0.22945 0.23451 Eigenvalues --- 0.23461 0.23471 0.23485 0.23495 0.23508 Eigenvalues --- 0.23550 0.23884 0.23898 0.24049 0.24201 Eigenvalues --- 0.24371 0.24617 0.24739 0.24961 0.24973 Eigenvalues --- 0.24989 0.24994 0.24995 0.24998 0.25003 Eigenvalues --- 0.25041 0.25179 0.25516 0.26088 0.27670 Eigenvalues --- 0.28482 0.28929 0.29046 0.29892 0.30000 Eigenvalues --- 0.30098 0.30196 0.30286 0.30298 0.30348 Eigenvalues --- 0.30394 0.30511 0.30793 0.31022 0.31794 Eigenvalues --- 0.32468 0.33196 0.33211 0.33231 0.33251 Eigenvalues --- 0.33304 0.33319 0.33350 0.33352 0.33368 Eigenvalues --- 0.33402 0.33411 0.33418 0.33422 0.33428 Eigenvalues --- 0.33436 0.33449 0.33460 0.33463 0.33466 Eigenvalues --- 0.33475 0.33499 0.33501 0.33521 0.33525 Eigenvalues --- 0.33542 0.33599 0.33601 0.33605 0.33616 Eigenvalues --- 0.33685 0.33849 0.33971 0.34015 0.34129 Eigenvalues --- 0.34342 0.34463 0.34491 0.34533 0.34542 Eigenvalues --- 0.34553 0.34667 0.34732 0.35099 0.36339 Eigenvalues --- 0.38431 0.39223 0.39643 0.40277 0.40555 Eigenvalues --- 0.41742 0.42013 0.42352 0.42859 0.43042 Eigenvalues --- 0.43270 0.44188 0.44258 0.44482 0.44666 Eigenvalues --- 0.44836 0.45124 0.45172 0.45193 0.45232 Eigenvalues --- 0.45471 0.45525 0.46746 0.48168 0.58734 Eigenvalues --- 0.63346 0.78138 2.66889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.26803464D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -9.11D-06 SmlDif= 1.00D-05 RMS Error= 0.4362226485D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.78462 0.06669 0.16308 -0.00262 -0.01177 Iteration 1 RMS(Cart)= 0.00144885 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 6.75D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46602 -0.00004 -0.00002 -0.00012 -0.00014 3.46588 R2 3.46485 0.00001 -0.00001 -0.00001 -0.00002 3.46483 R3 4.17150 -0.00001 -0.00003 -0.00005 -0.00008 4.17142 R4 3.46600 -0.00003 -0.00001 -0.00014 -0.00015 3.46585 R5 3.46475 0.00002 0.00000 0.00000 0.00001 3.46476 R6 4.17169 -0.00001 -0.00002 -0.00005 -0.00007 4.17162 R7 2.68449 -0.00005 -0.00004 0.00001 -0.00003 2.68446 R8 2.68796 0.00003 -0.00001 0.00002 0.00001 2.68797 R9 2.64649 -0.00002 -0.00002 -0.00001 -0.00003 2.64646 R10 2.85873 -0.00002 -0.00001 -0.00001 -0.00002 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0.00013 -0.00024 -0.00010 -3.13707 D67 -3.10797 0.00001 0.00033 -0.00013 0.00020 -3.10778 D68 0.01303 0.00001 -0.00003 -0.00028 -0.00031 0.01272 D69 -0.01023 0.00001 0.00003 0.00030 0.00033 -0.00989 D70 3.11078 0.00001 -0.00032 0.00015 -0.00018 3.11060 D71 3.13650 0.00001 0.00008 0.00001 0.00009 3.13659 D72 0.00709 -0.00001 -0.00010 -0.00013 -0.00023 0.00686 D73 -0.00920 0.00000 -0.00002 0.00014 0.00012 -0.00908 D74 -3.13861 -0.00001 -0.00020 -0.00000 -0.00020 -3.13881 D75 1.37532 -0.00000 0.00009 0.00022 0.00031 1.37563 D76 -2.80902 0.00001 0.00013 0.00023 0.00036 -2.80866 D77 -0.70212 -0.00000 0.00007 0.00018 0.00025 -0.70188 D78 -1.76196 0.00001 0.00020 0.00008 0.00028 -1.76168 D79 0.33689 0.00001 0.00023 0.00010 0.00033 0.33721 D80 2.44378 0.00000 0.00017 0.00004 0.00022 2.44399 D81 -0.00419 0.00001 0.00010 0.00016 0.00026 -0.00393 D82 3.11767 0.00002 0.00036 0.00019 0.00055 3.11821 D83 -3.13351 -0.00000 -0.00008 0.00002 -0.00006 -3.13357 D84 -0.01165 0.00000 0.00018 0.00005 0.00023 -0.01142 D85 3.13281 -0.00001 -0.00004 -0.00010 -0.00014 3.13267 D86 -0.00631 -0.00000 -0.00003 0.00005 0.00002 -0.00629 D87 0.01112 -0.00001 -0.00030 -0.00013 -0.00043 0.01069 D88 -3.12799 -0.00001 -0.00029 0.00002 -0.00027 -3.12827 D89 0.84808 0.00000 0.00215 -0.00056 0.00158 0.84966 D90 2.95762 -0.00001 0.00205 -0.00058 0.00147 2.95909 D91 -1.23288 0.00000 0.00218 -0.00058 0.00160 -1.23128 D92 -2.31394 0.00000 0.00241 -0.00053 0.00188 -2.31205 D93 -0.20440 -0.00000 0.00232 -0.00055 0.00177 -0.20263 D94 1.88829 0.00001 0.00245 -0.00055 0.00190 1.89019 D95 0.01347 -0.00001 -0.00003 -0.00028 -0.00031 0.01316 D96 -3.10820 -0.00000 0.00031 -0.00013 0.00018 -3.10802 D97 -3.12566 -0.00000 -0.00003 -0.00013 -0.00016 -3.12581 D98 0.03585 0.00000 0.00032 0.00002 0.00034 0.03619 D99 0.99032 0.00001 -0.00039 0.00060 0.00021 0.99053 D100 3.09138 0.00000 -0.00041 0.00057 0.00016 3.09154 D101 -1.08092 -0.00000 -0.00051 0.00059 0.00008 -1.08084 D102 -2.17175 0.00000 -0.00075 0.00045 -0.00029 -2.17204 D103 -0.07069 -0.00001 -0.00076 0.00042 -0.00035 -0.07104 D104 2.04020 -0.00001 -0.00087 0.00044 -0.00043 2.03977 D105 -3.11995 0.00000 0.00021 -0.00006 0.00015 -3.11980 D106 -0.00423 -0.00001 0.00003 -0.00026 -0.00022 -0.00445 D107 -0.00591 -0.00000 0.00002 -0.00006 -0.00005 -0.00595 D108 3.10982 -0.00001 -0.00016 -0.00026 -0.00042 3.10940 D109 3.11339 -0.00000 -0.00018 0.00004 -0.00014 3.11325 D110 -0.01712 -0.00000 -0.00007 0.00015 0.00008 -0.01704 D111 -0.00270 0.00000 -0.00001 0.00005 0.00004 -0.00266 D112 -3.13320 0.00001 0.00011 0.00016 0.00026 -3.13294 D113 3.13056 -0.00000 -0.00004 -0.00009 -0.00013 3.13043 D114 0.00598 0.00000 -0.00001 0.00000 -0.00001 0.00597 D115 0.01316 0.00001 0.00013 0.00009 0.00022 0.01338 D116 -3.11142 0.00001 0.00015 0.00018 0.00033 -3.11108 D117 -0.69773 0.00000 -0.00020 0.00035 0.00015 -0.69758 D118 1.37900 0.00001 -0.00022 0.00039 0.00017 1.37917 D119 -2.81139 0.00000 -0.00018 0.00032 0.00014 -2.81125 D120 2.41841 -0.00001 -0.00037 0.00016 -0.00021 2.41820 D121 -1.78805 -0.00001 -0.00040 0.00020 -0.00019 -1.78824 D122 0.30475 -0.00001 -0.00036 0.00013 -0.00023 0.30452 D123 0.00271 0.00000 -0.00000 0.00008 0.00008 0.00279 D124 -3.12180 0.00000 -0.00008 0.00011 0.00003 -3.12177 D125 -3.12179 0.00001 0.00002 0.00017 0.00020 -3.12159 D126 0.03688 0.00001 -0.00005 0.00021 0.00015 0.03703 D127 3.13605 -0.00000 -0.00005 -0.00009 -0.00014 3.13591 D128 -0.01179 -0.00000 0.00001 -0.00010 -0.00009 -0.01188 D129 -0.02259 -0.00000 0.00003 -0.00012 -0.00009 -0.02268 D130 3.11276 -0.00000 0.00009 -0.00013 -0.00004 3.11271 D131 1.67524 -0.00001 0.00170 -0.00350 -0.00180 1.67344 D132 -0.41228 -0.00001 0.00165 -0.00338 -0.00173 -0.41401 D133 -2.52582 -0.00001 0.00167 -0.00343 -0.00176 -2.52758 D134 -1.44873 -0.00001 0.00162 -0.00347 -0.00184 -1.45058 D135 2.74693 -0.00001 0.00157 -0.00334 -0.00178 2.74516 D136 0.63340 -0.00001 0.00159 -0.00340 -0.00181 0.63159 D137 0.01185 -0.00000 -0.00001 0.00004 0.00003 0.01188 D138 -3.14034 -0.00000 -0.00012 -0.00007 -0.00018 -3.14052 D139 -3.13595 0.00000 0.00005 0.00003 0.00008 -3.13587 D140 -0.00495 -0.00000 -0.00006 -0.00008 -0.00013 -0.00508 D141 1.19487 -0.00001 -0.00024 -0.00056 -0.00080 1.19407 D142 -2.98335 -0.00000 -0.00023 -0.00053 -0.00076 -2.98411 D143 -0.87807 -0.00001 -0.00022 -0.00053 -0.00075 -0.87881 D144 -1.93577 -0.00001 -0.00013 -0.00045 -0.00058 -1.93635 D145 0.16919 -0.00000 -0.00011 -0.00042 -0.00054 0.16866 D146 2.27448 -0.00001 -0.00011 -0.00042 -0.00053 2.27395 D147 3.09541 -0.00001 -0.00026 0.00031 0.00005 3.09546 D148 -0.04189 0.00000 -0.00017 0.00029 0.00013 -0.04176 D149 0.00015 -0.00001 0.00001 -0.00003 -0.00002 0.00014 D150 -3.13714 0.00000 0.00011 -0.00005 0.00006 -3.13708 D151 -3.10731 0.00001 0.00022 -0.00024 -0.00003 -3.10733 D152 0.01371 0.00000 -0.00009 -0.00042 -0.00052 0.01319 D153 -0.00975 0.00001 -0.00004 0.00008 0.00004 -0.00971 D154 3.11127 -0.00000 -0.00035 -0.00010 -0.00046 3.11081 D155 3.13676 0.00000 0.00001 -0.00006 -0.00005 3.13671 D156 0.00677 0.00000 -0.00001 -0.00003 -0.00005 0.00673 D157 -0.00889 -0.00001 -0.00008 -0.00004 -0.00013 -0.00902 D158 -3.13888 -0.00001 -0.00010 -0.00002 -0.00012 -3.13900 D159 1.37493 0.00001 -0.00006 0.00039 0.00033 1.37526 D160 -2.80913 -0.00001 -0.00011 0.00033 0.00021 -2.80892 D161 -0.70241 -0.00000 -0.00013 0.00033 0.00021 -0.70221 D162 -1.76240 0.00002 0.00004 0.00037 0.00041 -1.76200 D163 0.33672 0.00000 -0.00002 0.00031 0.00029 0.33701 D164 2.44344 0.00001 -0.00003 0.00031 0.00028 2.44372 D165 -0.00381 0.00001 0.00004 0.00004 0.00009 -0.00373 D166 3.11854 0.00000 0.00016 -0.00001 0.00015 3.11869 D167 -3.13372 0.00000 0.00002 0.00007 0.00010 -3.13362 D168 -0.01136 0.00000 0.00014 0.00002 0.00016 -0.01120 D169 3.13275 -0.00001 -0.00007 -0.00004 -0.00011 3.13264 D170 -0.00631 -0.00001 -0.00007 0.00001 -0.00007 -0.00637 D171 0.01057 -0.00000 -0.00019 0.00002 -0.00018 0.01039 D172 -3.12849 -0.00000 -0.00020 0.00006 -0.00013 -3.12863 D173 -1.23205 0.00001 0.00224 -0.00051 0.00172 -1.23033 D174 2.95843 -0.00001 0.00210 -0.00053 0.00157 2.95999 D175 0.84890 0.00001 0.00220 -0.00049 0.00171 0.85061 D176 1.88963 0.00001 0.00236 -0.00057 0.00179 1.89142 D177 -0.20308 -0.00001 0.00222 -0.00059 0.00163 -0.20144 D178 -2.31260 0.00000 0.00233 -0.00055 0.00178 -2.31082 D179 0.01305 0.00000 0.00007 -0.00007 0.00001 0.01306 D180 -3.10863 0.00001 0.00037 0.00011 0.00048 -3.10815 D181 -3.12603 0.00000 0.00007 -0.00002 0.00005 -3.12597 D182 0.03548 0.00001 0.00037 0.00015 0.00052 0.03600 D183 0.99056 0.00001 -0.00043 0.00081 0.00038 0.99095 D184 3.09146 0.00001 -0.00040 0.00078 0.00039 3.09185 D185 -1.08066 -0.00001 -0.00054 0.00074 0.00020 -1.08046 D186 -2.17150 0.00001 -0.00074 0.00064 -0.00010 -2.17160 D187 -0.07060 0.00000 -0.00071 0.00061 -0.00010 -0.07070 D188 2.04047 -0.00002 -0.00085 0.00057 -0.00029 2.04018 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006746 0.001800 NO RMS Displacement 0.001449 0.001200 NO Predicted change in Energy=-4.039732D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 17:03:07 2016, MaxMem= 2147483648 cpu: 18.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.83D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660439 -0.897589 -0.518956 2 15 0 -1.661169 -0.895991 0.519258 3 6 0 3.354007 -1.526616 -0.202825 4 6 0 3.708346 -2.338035 0.908038 5 6 0 5.042743 -2.734507 1.061137 6 1 0 5.307481 -3.347700 1.923319 7 6 0 6.045628 -2.357314 0.163769 8 6 0 5.682621 -1.551120 -0.918177 9 1 0 6.447152 -1.238353 -1.630260 10 6 0 4.362790 -1.133773 -1.125480 11 6 0 2.726934 -2.781725 1.970315 12 1 0 2.031325 -1.976352 2.239742 13 6 0 7.470657 -2.825802 0.347738 14 1 0 7.611534 -3.829197 -0.082498 15 6 0 4.071576 -0.261721 -2.328705 16 1 0 3.808880 0.762264 -2.030191 17 6 0 1.699143 0.932974 -0.422530 18 6 0 2.457740 1.634019 0.551596 19 6 0 2.472207 3.032704 0.515944 20 1 0 3.053380 3.565062 1.270381 21 6 0 1.760656 3.764869 -0.438762 22 6 0 1.017906 3.057935 -1.385983 23 1 0 0.448008 3.606326 -2.135407 24 6 0 0.977812 1.660767 -1.403804 25 6 0 3.262308 0.946792 1.631728 26 1 0 4.215931 0.568400 1.240942 27 6 0 1.780982 5.275107 -0.421231 28 1 0 2.807800 5.656980 -0.336529 29 6 0 0.185351 0.971272 -2.488885 30 1 0 -0.558631 0.290502 -2.062284 31 6 0 -3.354416 -1.524972 0.201394 32 6 0 -3.707344 -2.336585 -0.908570 33 6 0 -5.041990 -2.735817 -1.060999 34 1 0 -5.306242 -3.350387 -1.922252 35 6 0 -6.044867 -2.359926 -0.164564 36 6 0 -5.683003 -1.551683 0.917495 37 1 0 -6.447614 -1.239149 1.629733 38 6 0 -4.364562 -1.132783 1.124318 39 6 0 -2.726646 -2.778924 -1.972086 40 1 0 -2.028380 -1.974695 -2.237883 41 6 0 -7.470423 -2.828639 -0.343734 42 1 0 -7.667865 -3.723163 0.266645 43 6 0 -4.073602 -0.259760 2.326968 44 1 0 -3.808411 0.763315 2.027657 45 6 0 -1.698968 0.934530 0.422394 46 6 0 -2.457155 1.635903 -0.551844 47 6 0 -2.471122 3.034591 -0.516075 48 1 0 -3.052054 3.567223 -1.270500 49 6 0 -1.759600 3.766416 0.438926 50 6 0 -1.017196 3.059153 1.386178 51 1 0 -0.447312 3.607289 2.135803 52 6 0 -0.977479 1.661978 1.403826 53 6 0 -3.261805 0.948949 -1.632110 54 1 0 -4.215484 0.570500 -1.241579 55 6 0 -1.779865 5.276672 0.421893 56 1 0 -1.215370 5.665476 -0.437855 57 6 0 -0.185241 0.972080 2.488839 58 1 0 0.558827 0.291524 2.062014 59 14 0 -0.000908 -2.255166 0.000278 60 1 0 -1.330231 5.690028 1.333204 61 1 0 -2.806737 5.658640 0.338222 62 1 0 -4.949252 -0.212279 2.985626 63 1 0 -3.221506 -0.651596 2.899958 64 1 0 -7.673409 -3.089903 -1.390122 65 1 0 -8.184897 -2.055515 -0.031621 66 1 0 -2.113492 -3.623388 -1.629501 67 1 0 -3.263016 -3.095598 -2.875545 68 1 0 -0.336995 1.707207 -3.111570 69 1 0 0.844536 0.365434 -3.127396 70 1 0 1.332136 5.688790 -1.332781 71 1 0 1.215740 5.663643 0.438148 72 1 0 3.476763 1.649067 2.446709 73 1 0 2.729237 0.084362 2.044876 74 1 0 0.337025 1.707784 3.111860 75 1 0 -0.844479 0.365968 3.127056 76 1 0 -3.476115 1.651357 -2.447010 77 1 0 -2.728710 0.086537 -2.045311 78 1 0 2.110830 -3.622663 1.624402 79 1 0 3.262702 -3.103836 2.872178 80 1 0 4.946263 -0.216679 -2.988821 81 1 0 3.217797 -0.652608 -2.899829 82 1 0 7.733555 -2.886819 1.412096 83 1 0 8.178229 -2.149822 -0.149034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244938 0.0644084 0.0495653 Leave Link 202 at Mon Jul 4 17:03:07 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9781358666 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977962995 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7803395671 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 17:03:07 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0850761878 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 17:06:20 2016, MaxMem= 2147483648 cpu: 1528.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 17:06:21 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000033 -0.000036 -0.000031 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 17:06:24 2016, MaxMem= 2147483648 cpu: 26.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93227029783 DIIS: error= 4.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227029783 IErMin= 1 ErrMin= 4.76D-05 ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=1.85D-04 OVMax= 4.02D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 E= -2369.93227784795 Delta-E= -0.000007550118 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93227784795 IErMin= 2 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02 0.998D+00 Coeff: 0.175D-02 0.998D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=6.05D-05 DE=-7.55D-06 OVMax= 1.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 9.88D-01 E= -2369.93227774736 Delta-E= 0.000000100586 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93227784795 IErMin= 2 ErrMin= 4.66D-06 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.689D+00 0.314D+00 Coeff: -0.284D-02 0.689D+00 0.314D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=3.25D-05 DE= 1.01D-07 OVMax= 9.18D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.94D-01 3.86D-01 E= -2369.93227787023 Delta-E= -0.000000122866 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93227787023 IErMin= 4 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.373D+00 0.214D+00 0.415D+00 Coeff: -0.179D-02 0.373D+00 0.214D+00 0.415D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.01D-08 MaxDP=1.34D-05 DE=-1.23D-07 OVMax= 3.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 9.97D-01 3.90D-01 4.93D-01 E= -2369.93227787619 Delta-E= -0.000000005957 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227787619 IErMin= 5 ErrMin= 9.43D-07 ErrMax= 9.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 6.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-03 0.178D+00 0.114D+00 0.308D+00 0.400D+00 Coeff: -0.880D-03 0.178D+00 0.114D+00 0.308D+00 0.400D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=6.29D-06 DE=-5.96D-09 OVMax= 1.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 9.97D-01 3.80D-01 5.70D-01 5.24D-01 E= -2369.93227787724 Delta-E= -0.000000001056 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227787724 IErMin= 6 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03 0.596D-01 0.436D-01 0.155D+00 0.325D+00 0.417D+00 Coeff: -0.318D-03 0.596D-01 0.436D-01 0.155D+00 0.325D+00 0.417D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.82D-06 DE=-1.06D-09 OVMax= 6.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 9.97D-01 3.94D-01 5.74D-01 5.86D-01 CP: 4.61D-01 E= -2369.93227787749 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227787749 IErMin= 7 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-04 0.969D-02 0.103D-01 0.534D-01 0.157D+00 0.293D+00 Coeff-Com: 0.477D+00 Coeff: -0.703D-04 0.969D-02 0.103D-01 0.534D-01 0.157D+00 0.293D+00 Coeff: 0.477D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=7.57D-07 DE=-2.46D-10 OVMax= 2.72D-06 SCF Done: E(RB97D) = -2369.93227788 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0032 KE= 2.362483816615D+03 PE=-1.603909502607D+04 EE= 6.066898592006D+03 Leave Link 502 at Mon Jul 4 17:09:36 2016, MaxMem= 2147483648 cpu: 1468.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 17:09:37 2016, MaxMem= 2147483648 cpu: 8.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 17:09:37 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 17:10:31 2016, MaxMem= 2147483648 cpu: 370.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-7.72790813D-04 8.57068759D-01 6.12780962D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000048516 -0.000029371 0.000022498 2 15 0.000055158 -0.000049556 -0.000003808 3 6 -0.000001853 0.000026121 -0.000020489 4 6 0.000009379 -0.000002858 0.000006230 5 6 -0.000009249 0.000009332 -0.000002174 6 1 0.000001551 0.000006189 0.000000196 7 6 0.000019708 -0.000009054 -0.000015566 8 6 0.000015662 -0.000014587 0.000004213 9 1 0.000002013 -0.000000905 -0.000011627 10 6 -0.000015877 -0.000006606 0.000001655 11 6 0.000005202 0.000003748 -0.000006800 12 1 -0.000004509 -0.000004545 0.000001660 13 6 -0.000010257 -0.000003748 -0.000009810 14 1 -0.000000145 0.000009193 -0.000002226 15 6 0.000000466 0.000022406 -0.000013041 16 1 0.000002728 -0.000015950 0.000006290 17 6 0.000042240 0.000008785 0.000006119 18 6 0.000009317 0.000025913 -0.000016354 19 6 0.000013124 -0.000004937 0.000007621 20 1 0.000004023 -0.000000565 0.000005394 21 6 -0.000001616 -0.000008854 0.000016550 22 6 -0.000021766 0.000000093 0.000006718 23 1 -0.000001127 -0.000005560 -0.000011577 24 6 -0.000009596 -0.000005935 -0.000033930 25 6 -0.000038482 0.000002020 0.000011042 26 1 0.000010106 -0.000000029 -0.000022997 27 6 -0.000005591 0.000006903 -0.000009690 28 1 0.000010128 -0.000006812 -0.000000338 29 6 0.000007728 -0.000013933 0.000012660 30 1 0.000010023 0.000007359 0.000003682 31 6 0.000006795 0.000028697 -0.000012673 32 6 0.000009937 -0.000016471 0.000009234 33 6 -0.000010205 -0.000005556 -0.000003859 34 1 -0.000002733 0.000005192 -0.000001257 35 6 -0.000009529 0.000012054 -0.000010909 36 6 -0.000004463 -0.000004291 0.000021004 37 1 -0.000001456 0.000001648 0.000011336 38 6 -0.000004279 0.000003606 0.000001409 39 6 -0.000005724 -0.000000325 0.000001004 40 1 0.000002724 0.000003379 0.000000873 41 6 0.000013388 0.000003026 -0.000000189 42 1 -0.000006772 0.000000488 0.000018323 43 6 0.000007252 0.000015695 0.000003048 44 1 0.000000637 -0.000016042 0.000001382 45 6 -0.000049956 0.000016368 -0.000003412 46 6 -0.000005355 0.000019681 -0.000003112 47 6 -0.000004703 -0.000010628 -0.000012883 48 1 -0.000005157 -0.000000861 -0.000001399 49 6 0.000010960 -0.000012382 -0.000018561 50 6 0.000016123 -0.000002963 -0.000004792 51 1 0.000000225 -0.000000232 0.000014105 52 6 0.000016030 0.000004913 0.000035708 53 6 -0.000001090 -0.000008759 0.000010038 54 1 -0.000001868 0.000010639 0.000009444 55 6 -0.000001574 0.000009388 0.000011855 56 1 0.000005939 0.000009171 -0.000000773 57 6 -0.000010764 -0.000017194 0.000000629 58 1 -0.000004973 0.000003589 -0.000016036 59 14 -0.000004867 0.000029049 -0.000005845 60 1 0.000005362 -0.000001990 0.000007138 61 1 -0.000010093 -0.000008882 0.000003607 62 1 -0.000003522 -0.000000007 0.000008690 63 1 0.000009663 -0.000000854 0.000002753 64 1 0.000002284 0.000005153 0.000000477 65 1 -0.000007910 -0.000009870 0.000003795 66 1 0.000003931 0.000007512 0.000006284 67 1 -0.000003482 -0.000001220 -0.000003464 68 1 -0.000005472 -0.000010185 -0.000008127 69 1 -0.000005630 0.000006597 0.000003474 70 1 -0.000005482 -0.000003110 -0.000004952 71 1 -0.000005462 0.000006455 -0.000001436 72 1 -0.000000491 -0.000009541 0.000006632 73 1 0.000013217 -0.000006349 0.000003366 74 1 0.000004076 -0.000004310 0.000009751 75 1 0.000004884 0.000011162 0.000002300 76 1 -0.000001165 -0.000006502 -0.000003287 77 1 0.000000517 0.000005892 0.000000957 78 1 -0.000005048 0.000004966 -0.000007141 79 1 0.000003319 0.000001102 0.000002244 80 1 0.000004284 -0.000001324 -0.000009401 81 1 -0.000008412 -0.000002067 -0.000002910 82 1 0.000003075 -0.000003198 0.000004604 83 1 0.000003041 -0.000004565 -0.000011144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055158 RMS 0.000012239 Leave Link 716 at Mon Jul 4 17:10:31 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047574 RMS 0.000008730 Search for a local minimum. Step number 40 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87304D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -3.61D-07 DEPred=-4.04D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 9.16D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00078 0.00279 0.00446 0.00464 Eigenvalues --- 0.00474 0.00476 0.00491 0.00504 0.00511 Eigenvalues --- 0.00517 0.00546 0.00797 0.01133 0.01249 Eigenvalues --- 0.01254 0.01290 0.01311 0.01348 0.01360 Eigenvalues --- 0.01378 0.01394 0.01417 0.01434 0.01447 Eigenvalues --- 0.01490 0.01510 0.01561 0.01642 0.01764 Eigenvalues --- 0.01862 0.01932 0.01941 0.01968 0.02012 Eigenvalues --- 0.02030 0.02036 0.02039 0.02046 0.02049 Eigenvalues --- 0.02051 0.02053 0.02058 0.02064 0.02084 Eigenvalues --- 0.02125 0.02189 0.02295 0.02649 0.02915 Eigenvalues --- 0.03086 0.03487 0.03844 0.06162 0.06911 Eigenvalues --- 0.06975 0.07000 0.07009 0.07022 0.07024 Eigenvalues --- 0.07046 0.07050 0.07051 0.07061 0.07080 Eigenvalues --- 0.07084 0.07095 0.07101 0.07107 0.07119 Eigenvalues --- 0.07121 0.07123 0.07136 0.07153 0.07159 Eigenvalues --- 0.07168 0.07188 0.07537 0.13391 0.14478 Eigenvalues --- 0.15573 0.15751 0.15802 0.15910 0.15965 Eigenvalues --- 0.15987 0.15994 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16007 0.16008 0.16017 0.16020 0.16029 Eigenvalues --- 0.16036 0.16060 0.16072 0.16113 0.16137 Eigenvalues --- 0.16157 0.16252 0.17967 0.18449 0.19511 Eigenvalues --- 0.19995 0.20597 0.21591 0.22930 0.23442 Eigenvalues --- 0.23464 0.23470 0.23478 0.23495 0.23510 Eigenvalues --- 0.23551 0.23863 0.23908 0.24038 0.24262 Eigenvalues --- 0.24389 0.24579 0.24826 0.24961 0.24965 Eigenvalues --- 0.24983 0.24994 0.24997 0.24999 0.25011 Eigenvalues --- 0.25042 0.25238 0.25335 0.26320 0.28090 Eigenvalues --- 0.28874 0.29026 0.29725 0.30038 0.30077 Eigenvalues --- 0.30171 0.30259 0.30293 0.30358 0.30398 Eigenvalues --- 0.30493 0.30630 0.30817 0.31073 0.32498 Eigenvalues --- 0.32707 0.33199 0.33211 0.33237 0.33303 Eigenvalues --- 0.33320 0.33338 0.33350 0.33358 0.33370 Eigenvalues --- 0.33404 0.33408 0.33416 0.33420 0.33425 Eigenvalues --- 0.33436 0.33449 0.33460 0.33466 0.33473 Eigenvalues --- 0.33481 0.33499 0.33508 0.33523 0.33533 Eigenvalues --- 0.33548 0.33600 0.33605 0.33620 0.33646 Eigenvalues --- 0.33744 0.33848 0.33930 0.33995 0.34354 Eigenvalues --- 0.34463 0.34483 0.34531 0.34542 0.34553 Eigenvalues --- 0.34662 0.34732 0.34776 0.34951 0.36503 Eigenvalues --- 0.38467 0.39335 0.39934 0.40498 0.40813 Eigenvalues --- 0.41854 0.42256 0.42556 0.42893 0.43049 Eigenvalues --- 0.44179 0.44247 0.44282 0.44563 0.44697 Eigenvalues --- 0.44852 0.45115 0.45170 0.45184 0.45255 Eigenvalues --- 0.45393 0.45519 0.47166 0.47640 0.61942 Eigenvalues --- 0.65711 0.79295 2.65262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-9.78818861D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.43D-05 SmlDif= 1.00D-05 RMS Error= 0.4471409838D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.63319 -0.55049 -0.03997 -0.02858 -0.01414 Iteration 1 RMS(Cart)= 0.00281492 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.85D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46588 -0.00002 -0.00010 -0.00013 -0.00023 3.46565 R2 3.46483 -0.00001 -0.00000 -0.00005 -0.00005 3.46478 R3 4.17142 0.00000 -0.00004 -0.00008 -0.00013 4.17129 R4 3.46585 -0.00001 -0.00010 -0.00013 -0.00023 3.46562 R5 3.46476 0.00001 0.00001 -0.00002 -0.00001 3.46475 R6 4.17162 0.00000 -0.00004 -0.00011 -0.00016 4.17146 R7 2.68446 -0.00001 -0.00000 -0.00002 -0.00002 2.68443 R8 2.68797 -0.00001 0.00002 -0.00004 -0.00002 2.68795 R9 2.64646 -0.00000 -0.00001 0.00001 0.00001 2.64646 R10 2.85871 -0.00001 0.00000 -0.00001 -0.00001 2.85870 R11 2.06097 -0.00001 -0.00000 -0.00002 -0.00002 2.06095 R12 2.64111 -0.00002 -0.00001 -0.00006 -0.00006 2.64104 R13 2.64044 -0.00001 0.00002 0.00001 0.00003 2.64047 R14 2.85595 0.00001 0.00001 -0.00001 0.00000 2.85595 R15 2.06092 -0.00001 0.00000 -0.00001 -0.00001 2.06091 R16 2.64501 -0.00002 -0.00001 -0.00007 -0.00007 2.64494 R17 2.86157 -0.00000 0.00001 -0.00001 -0.00001 2.86156 R18 2.07448 -0.00001 0.00001 -0.00003 -0.00003 2.07445 R19 2.07562 -0.00001 0.00000 -0.00002 -0.00001 2.07560 R20 2.07368 -0.00000 0.00001 -0.00001 -0.00000 2.07368 R21 2.08020 -0.00001 0.00001 -0.00001 -0.00000 2.08020 R22 2.07500 -0.00001 -0.00000 -0.00005 -0.00005 2.07494 R23 2.07387 -0.00001 0.00001 -0.00000 0.00001 2.07388 R24 2.07583 -0.00002 -0.00001 -0.00002 -0.00003 2.07580 R25 2.07256 -0.00001 0.00001 -0.00002 -0.00002 2.07254 R26 2.07691 -0.00000 0.00000 -0.00002 -0.00002 2.07689 R27 2.68305 -0.00000 0.00011 0.00006 0.00017 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-0.01142 -0.00000 0.00015 0.00001 0.00015 -0.01127 D85 3.13267 -0.00001 -0.00013 -0.00007 -0.00020 3.13247 D86 -0.00629 -0.00000 0.00001 0.00008 0.00009 -0.00620 D87 0.01069 -0.00001 -0.00024 -0.00010 -0.00034 0.01035 D88 -3.12827 -0.00000 -0.00010 0.00005 -0.00005 -3.12832 D89 0.84966 0.00000 0.00086 0.00070 0.00156 0.85122 D90 2.95909 -0.00000 0.00080 0.00065 0.00144 2.96053 D91 -1.23128 0.00000 0.00085 0.00069 0.00154 -1.22974 D92 -2.31205 0.00000 0.00097 0.00073 0.00170 -2.31035 D93 -0.20263 -0.00000 0.00091 0.00068 0.00159 -0.20104 D94 1.89019 0.00000 0.00096 0.00073 0.00169 1.89188 D95 0.01316 -0.00000 -0.00021 -0.00014 -0.00036 0.01281 D96 -3.10802 -0.00000 -0.00003 -0.00013 -0.00016 -3.10817 D97 -3.12581 0.00000 -0.00008 0.00001 -0.00007 -3.12588 D98 0.03619 0.00000 0.00011 0.00002 0.00013 0.03632 D99 0.99053 0.00001 0.00009 -0.00009 -0.00000 0.99053 D100 3.09154 0.00000 0.00005 -0.00019 -0.00015 3.09139 D101 -1.08084 -0.00000 0.00003 -0.00023 -0.00021 -1.08104 D102 -2.17204 0.00001 -0.00011 -0.00010 -0.00021 -2.17225 D103 -0.07104 -0.00000 -0.00014 -0.00021 -0.00035 -0.07139 D104 2.03977 -0.00001 -0.00017 -0.00025 -0.00041 2.03936 D105 -3.11980 -0.00000 0.00001 -0.00042 -0.00041 -3.12021 D106 -0.00445 -0.00001 -0.00019 -0.00041 -0.00060 -0.00505 D107 -0.00595 -0.00000 -0.00005 -0.00006 -0.00011 -0.00606 D108 3.10940 -0.00001 -0.00025 -0.00006 -0.00030 3.10910 D109 3.11325 0.00000 -0.00002 0.00044 0.00042 3.11367 D110 -0.01704 0.00000 0.00009 0.00024 0.00033 -0.01671 D111 -0.00266 0.00000 0.00004 0.00011 0.00016 -0.00250 D112 -3.13294 0.00000 0.00015 -0.00009 0.00006 -3.13288 D113 3.13043 -0.00000 -0.00007 -0.00006 -0.00013 3.13030 D114 0.00597 0.00000 0.00000 -0.00007 -0.00007 0.00590 D115 0.01338 0.00000 0.00011 -0.00006 0.00005 0.01343 D116 -3.11108 0.00000 0.00019 -0.00007 0.00011 -3.11097 D117 -0.69758 -0.00000 0.00014 0.00020 0.00034 -0.69724 D118 1.37917 0.00000 0.00016 0.00023 0.00038 1.37955 D119 -2.81125 0.00000 0.00013 0.00017 0.00030 -2.81096 D120 2.41820 -0.00001 -0.00006 0.00021 0.00015 2.41835 D121 -1.78824 -0.00000 -0.00004 0.00023 0.00019 -1.78805 D122 0.30452 -0.00000 -0.00007 0.00018 0.00011 0.30463 D123 0.00279 0.00000 0.00006 0.00014 0.00020 0.00299 D124 -3.12177 0.00000 0.00005 0.00031 0.00036 -3.12141 D125 -3.12159 0.00000 0.00013 0.00013 0.00026 -3.12133 D126 0.03703 0.00000 0.00012 0.00030 0.00042 0.03745 D127 3.13591 -0.00000 -0.00008 -0.00007 -0.00015 3.13576 D128 -0.01188 -0.00000 -0.00006 -0.00009 -0.00015 -0.01203 D129 -0.02268 -0.00000 -0.00007 -0.00024 -0.00031 -0.02299 D130 3.11271 -0.00000 -0.00006 -0.00026 -0.00031 3.11240 D131 1.67344 -0.00001 -0.00155 -0.00653 -0.00809 1.66535 D132 -0.41401 -0.00001 -0.00150 -0.00631 -0.00781 -0.42182 D133 -2.52758 -0.00001 -0.00152 -0.00640 -0.00793 -2.53551 D134 -1.45058 -0.00001 -0.00156 -0.00636 -0.00792 -1.45850 D135 2.74516 -0.00001 -0.00151 -0.00613 -0.00764 2.73751 D136 0.63159 -0.00001 -0.00153 -0.00623 -0.00776 0.62383 D137 0.01188 -0.00000 0.00002 -0.00004 -0.00002 0.01186 D138 -3.14052 0.00000 -0.00009 0.00015 0.00006 -3.14046 D139 -3.13587 -0.00000 0.00003 -0.00005 -0.00002 -3.13589 D140 -0.00508 0.00000 -0.00007 0.00014 0.00007 -0.00502 D141 1.19407 -0.00000 -0.00053 -0.00068 -0.00121 1.19286 D142 -2.98411 -0.00000 -0.00050 -0.00067 -0.00117 -2.98528 D143 -0.87881 -0.00000 -0.00051 -0.00069 -0.00120 -0.88001 D144 -1.93635 -0.00000 -0.00042 -0.00088 -0.00130 -1.93765 D145 0.16866 -0.00000 -0.00039 -0.00087 -0.00126 0.16740 D146 2.27395 -0.00001 -0.00040 -0.00089 -0.00129 2.27266 D147 3.09546 -0.00001 0.00013 -0.00002 0.00011 3.09557 D148 -0.04176 -0.00001 0.00014 0.00000 0.00015 -0.04161 D149 0.00014 -0.00001 0.00002 0.00001 0.00003 0.00017 D150 -3.13708 -0.00000 0.00004 0.00003 0.00006 -3.13702 D151 -3.10733 0.00001 -0.00008 0.00008 0.00000 -3.10733 D152 0.01319 0.00001 -0.00032 0.00001 -0.00031 0.01288 D153 -0.00971 0.00001 0.00002 0.00006 0.00008 -0.00963 D154 3.11081 0.00000 -0.00022 -0.00001 -0.00023 3.11058 D155 3.13671 0.00000 -0.00007 -0.00007 -0.00014 3.13657 D156 0.00673 0.00000 -0.00007 -0.00007 -0.00013 0.00659 D157 -0.00902 -0.00000 -0.00008 -0.00009 -0.00017 -0.00919 D158 -3.13900 -0.00000 -0.00008 -0.00008 -0.00016 -3.13916 D159 1.37526 0.00000 0.00025 0.00020 0.00045 1.37571 D160 -2.80892 -0.00000 0.00021 0.00018 0.00039 -2.80853 D161 -0.70221 -0.00000 0.00020 0.00013 0.00033 -0.70187 D162 -1.76200 0.00001 0.00027 0.00021 0.00048 -1.76151 D163 0.33701 0.00000 0.00022 0.00020 0.00042 0.33743 D164 2.44372 -0.00000 0.00022 0.00015 0.00037 2.44409 D165 -0.00373 0.00000 0.00006 0.00006 0.00012 -0.00361 D166 3.11869 0.00000 0.00011 0.00005 0.00016 3.11885 D167 -3.13362 0.00000 0.00006 0.00006 0.00012 -3.13350 D168 -0.01120 0.00000 0.00011 0.00006 0.00016 -0.01104 D169 3.13264 -0.00001 -0.00007 -0.00008 -0.00014 3.13250 D170 -0.00637 -0.00000 -0.00001 0.00001 0.00000 -0.00637 D171 0.01039 -0.00000 -0.00011 -0.00007 -0.00018 0.01021 D172 -3.12863 -0.00000 -0.00006 0.00002 -0.00004 -3.12866 D173 -1.23033 0.00000 0.00089 0.00080 0.00169 -1.22863 D174 2.95999 -0.00000 0.00083 0.00074 0.00157 2.96156 D175 0.85061 0.00000 0.00091 0.00080 0.00171 0.85233 D176 1.89142 0.00000 0.00094 0.00079 0.00173 1.89316 D177 -0.20144 -0.00001 0.00088 0.00073 0.00161 -0.19983 D178 -2.31082 0.00000 0.00096 0.00079 0.00175 -2.30907 D179 0.01306 -0.00000 -0.00003 -0.00007 -0.00010 0.01296 D180 -3.10815 0.00000 0.00021 -0.00000 0.00020 -3.10795 D181 -3.12597 0.00000 0.00002 0.00002 0.00004 -3.12593 D182 0.03600 0.00001 0.00026 0.00009 0.00034 0.03634 D183 0.99095 0.00001 0.00023 -0.00018 0.00005 0.99100 D184 3.09185 0.00000 0.00021 -0.00025 -0.00004 3.09181 D185 -1.08046 -0.00000 0.00013 -0.00030 -0.00017 -1.08063 D186 -2.17160 0.00000 -0.00001 -0.00025 -0.00026 -2.17186 D187 -0.07070 -0.00000 -0.00003 -0.00032 -0.00035 -0.07105 D188 2.04018 -0.00001 -0.00011 -0.00037 -0.00048 2.03970 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.018475 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-4.247848D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 17:10:34 2016, MaxMem= 2147483648 cpu: 16.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.19D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660077 -0.897734 -0.518271 2 15 0 -1.661341 -0.895693 0.519268 3 6 0 3.353574 -1.526715 -0.202364 4 6 0 3.708077 -2.337071 0.909206 5 6 0 5.042372 -2.734008 1.062031 6 1 0 5.307342 -3.346264 1.924795 7 6 0 6.044904 -2.358283 0.163706 8 6 0 5.681748 -1.552935 -0.918843 9 1 0 6.446101 -1.241110 -1.631521 10 6 0 4.362049 -1.135176 -1.125893 11 6 0 2.727114 -2.778757 1.972721 12 1 0 2.031744 -1.972861 2.241142 13 6 0 7.469820 -2.827326 0.347154 14 1 0 7.611361 -3.828700 -0.087547 15 6 0 4.070500 -0.263971 -2.329646 16 1 0 3.806760 0.759910 -2.031759 17 6 0 1.698875 0.932858 -0.422988 18 6 0 2.458336 1.634569 0.550113 19 6 0 2.472598 3.033190 0.513612 20 1 0 3.054317 3.566050 1.267256 21 6 0 1.760468 3.764738 -0.441093 22 6 0 1.017012 3.057228 -1.387289 23 1 0 0.446528 3.605191 -2.136546 24 6 0 0.976696 1.660049 -1.404037 25 6 0 3.263919 0.948136 1.629981 26 1 0 4.217234 0.569485 1.238817 27 6 0 1.781199 5.274985 -0.424599 28 1 0 2.808301 5.656639 -0.342531 29 6 0 0.183254 0.969864 -2.487981 30 1 0 -0.560345 0.289366 -2.060311 31 6 0 -3.354498 -1.524428 0.201139 32 6 0 -3.707076 -2.335129 -0.909635 33 6 0 -5.041461 -2.734922 -1.062357 34 1 0 -5.305476 -3.348661 -1.924269 35 6 0 -6.044422 -2.360504 -0.165365 36 6 0 -5.682937 -1.553045 0.917357 37 1 0 -6.447704 -1.241605 1.629890 38 6 0 -4.364703 -1.133572 1.124483 39 6 0 -2.726143 -2.775579 -1.973721 40 1 0 -2.028266 -1.970685 -2.238508 41 6 0 -7.469613 -2.830250 -0.344745 42 1 0 -7.663805 -3.730261 0.258576 43 6 0 -4.074091 -0.261538 2.327912 44 1 0 -3.808223 0.761609 2.029498 45 6 0 -1.698680 0.934873 0.423190 46 6 0 -2.457478 1.637005 -0.550156 47 6 0 -2.470802 3.035635 -0.513764 48 1 0 -3.052066 3.568815 -1.267537 49 6 0 -1.758302 3.766810 0.440955 50 6 0 -1.015381 3.058900 1.387266 51 1 0 -0.444643 3.606564 2.136552 52 6 0 -0.976100 1.661701 1.404251 53 6 0 -3.263457 0.951057 -1.630042 54 1 0 -4.217187 0.573295 -1.239048 55 6 0 -1.778257 5.277077 0.424490 56 1 0 -1.215874 5.666201 -0.436499 57 6 0 -0.183391 0.971142 2.488520 58 1 0 0.560095 0.290322 2.061159 59 14 0 -0.001267 -2.255213 0.000945 60 1 0 -1.326347 5.689999 1.334862 61 1 0 -2.805264 5.659235 0.343557 62 1 0 -4.950116 -0.214126 2.986066 63 1 0 -3.222540 -0.654223 2.901115 64 1 0 -7.674838 -3.083293 -1.392724 65 1 0 -8.184671 -2.061092 -0.024403 66 1 0 -2.112588 -3.620195 -1.632248 67 1 0 -3.262382 -3.091388 -2.877556 68 1 0 -0.339745 1.705410 -3.110542 69 1 0 0.841905 0.363779 -3.126835 70 1 0 1.330443 5.688174 -1.335422 71 1 0 1.218054 5.664311 0.435798 72 1 0 3.478992 1.650936 2.444322 73 1 0 2.731132 0.085994 2.044134 74 1 0 0.339704 1.706471 3.111260 75 1 0 -0.842558 0.365374 3.127138 76 1 0 -3.477754 1.653926 -2.444530 77 1 0 -2.731362 0.088381 -2.043942 78 1 0 2.110753 -3.620227 1.628588 79 1 0 3.263317 -3.099430 2.874838 80 1 0 4.945355 -0.218495 -2.989496 81 1 0 3.217259 -0.655940 -2.900818 82 1 0 7.731597 -2.893092 1.411476 83 1 0 8.177823 -2.149045 -0.145865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244843 0.0644134 0.0495702 Leave Link 202 at Mon Jul 4 17:10:34 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1002382134 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978140580 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9024241554 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 17:10:34 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0850828422 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 17:13:21 2016, MaxMem= 2147483648 cpu: 1323.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 17:13:22 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000052 0.000031 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 17:13:25 2016, MaxMem= 2147483648 cpu: 25.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93224568297 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93224568297 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=5.91D-04 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.31D-06 CP: 1.00D+00 E= -2369.93227806818 Delta-E= -0.000032385212 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93227806818 IErMin= 2 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-03 0.100D+01 Coeff: -0.561D-03 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=1.23D-04 DE=-3.24D-05 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.58D-07 CP: 1.00D+00 9.82D-01 E= -2369.93227777932 Delta-E= 0.000000288862 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93227806818 IErMin= 2 ErrMin= 6.13D-06 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 8.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.681D+00 0.322D+00 Coeff: -0.336D-02 0.681D+00 0.322D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=6.57D-05 DE= 2.89D-07 OVMax= 1.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 9.91D-01 4.07D-01 E= -2369.93227812999 Delta-E= -0.000000350675 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93227812999 IErMin= 4 ErrMin= 4.90D-06 ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 8.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.386D+00 0.232D+00 0.384D+00 Coeff: -0.216D-02 0.386D+00 0.232D+00 0.384D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=2.98D-05 DE=-3.51D-07 OVMax= 7.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 9.94D-01 4.08D-01 4.06D-01 E= -2369.93227815785 Delta-E= -0.000000027851 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227815785 IErMin= 5 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-03 0.169D+00 0.117D+00 0.291D+00 0.424D+00 Coeff: -0.984D-03 0.169D+00 0.117D+00 0.291D+00 0.424D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=1.24D-05 DE=-2.79D-08 OVMax= 2.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.68D-08 CP: 1.00D+00 9.93D-01 3.93D-01 4.99D-01 5.07D-01 E= -2369.93227816213 Delta-E= -0.000000004289 Rises=F Damp=F DIIS: error= 8.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227816213 IErMin= 6 ErrMin= 8.53D-07 ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 4.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03 0.506D-01 0.422D-01 0.147D+00 0.333D+00 0.428D+00 Coeff: -0.326D-03 0.506D-01 0.422D-01 0.147D+00 0.333D+00 0.428D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=3.57D-06 DE=-4.29D-09 OVMax= 1.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 9.93D-01 4.08D-01 4.99D-01 5.77D-01 CP: 4.45D-01 E= -2369.93227816308 Delta-E= -0.000000000950 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227816308 IErMin= 7 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-04 0.792D-02 0.110D-01 0.566D-01 0.169D+00 0.310D+00 Coeff-Com: 0.446D+00 Coeff: -0.709D-04 0.792D-02 0.110D-01 0.566D-01 0.169D+00 0.310D+00 Coeff: 0.446D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.97D-06 DE=-9.50D-10 OVMax= 5.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.58D-09 CP: 1.00D+00 9.93D-01 4.07D-01 5.05D-01 5.77D-01 CP: 5.23D-01 4.75D-01 E= -2369.93227816328 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227816328 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04 0.987D-03 0.414D-02 0.279D-01 0.944D-01 0.190D+00 Coeff-Com: 0.333D+00 0.350D+00 Coeff: -0.217D-04 0.987D-03 0.414D-02 0.279D-01 0.944D-01 0.190D+00 Coeff: 0.333D+00 0.350D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=9.65D-07 DE=-1.96D-10 OVMax= 2.65D-06 SCF Done: E(RB97D) = -2369.93227816 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0032 KE= 2.362485426677D+03 PE=-1.603934100562D+04 EE= 6.067020876620D+03 Leave Link 502 at Mon Jul 4 17:16:32 2016, MaxMem= 2147483648 cpu: 1453.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 17:16:36 2016, MaxMem= 2147483648 cpu: 30.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 17:16:36 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 17:17:23 2016, MaxMem= 2147483648 cpu: 342.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-5.35910656D-04 8.56522355D-01 5.46386213D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000039859 0.000001318 0.000035503 2 15 0.000060004 -0.000002359 -0.000055988 3 6 0.000003550 -0.000015042 -0.000041127 4 6 0.000009287 0.000024698 0.000008610 5 6 -0.000015565 0.000005586 0.000000186 6 1 0.000001588 -0.000000012 -0.000001900 7 6 0.000001443 -0.000012452 -0.000017571 8 6 0.000009616 -0.000005886 0.000008524 9 1 -0.000000487 0.000000802 -0.000005766 10 6 -0.000017374 0.000002856 -0.000005122 11 6 0.000008122 -0.000013229 -0.000000576 12 1 -0.000001820 -0.000004777 0.000001714 13 6 -0.000006575 -0.000006263 -0.000006499 14 1 0.000000380 0.000004916 -0.000001100 15 6 -0.000004990 0.000011676 -0.000009745 16 1 -0.000001106 -0.000010249 0.000003949 17 6 0.000019586 0.000009703 -0.000041797 18 6 0.000027222 0.000000745 0.000021521 19 6 -0.000016953 -0.000006842 0.000001927 20 1 -0.000000529 0.000001384 -0.000002544 21 6 0.000006101 0.000012013 0.000012887 22 6 -0.000003791 0.000002642 -0.000012332 23 1 0.000004239 -0.000001430 0.000003885 24 6 -0.000016763 -0.000004438 -0.000001440 25 6 0.000012441 -0.000023833 -0.000001907 26 1 -0.000009360 -0.000001559 -0.000002440 27 6 0.000009487 0.000011716 0.000002220 28 1 -0.000000204 -0.000006234 -0.000003431 29 6 -0.000004837 0.000001875 0.000018439 30 1 0.000004153 -0.000006863 0.000004224 31 6 0.000000316 -0.000000557 0.000001748 32 6 0.000007567 0.000000485 0.000001310 33 6 -0.000007384 -0.000006971 0.000001610 34 1 -0.000002085 0.000000796 0.000002944 35 6 0.000007865 0.000006597 -0.000010804 36 6 0.000001239 -0.000001884 0.000019378 37 1 0.000001001 0.000003233 0.000006988 38 6 -0.000007315 -0.000004311 0.000012496 39 6 0.000004056 -0.000014409 0.000013609 40 1 0.000005649 -0.000001807 0.000006348 41 6 0.000010592 0.000002269 -0.000000096 42 1 -0.000007190 -0.000003644 0.000016948 43 6 -0.000002824 0.000013941 0.000011590 44 1 -0.000004844 -0.000005118 0.000001849 45 6 -0.000013254 0.000029839 0.000034719 46 6 -0.000026480 -0.000015348 -0.000039416 47 6 0.000014034 -0.000000006 0.000006024 48 1 0.000001092 0.000001579 0.000001033 49 6 -0.000005826 0.000010852 -0.000013253 50 6 0.000008948 0.000005743 0.000005091 51 1 -0.000005596 -0.000002998 -0.000001948 52 6 0.000021149 -0.000007754 0.000007265 53 6 -0.000029412 -0.000022651 0.000021737 54 1 0.000012222 -0.000001657 -0.000000673 55 6 -0.000009930 0.000009274 -0.000004159 56 1 0.000002860 -0.000001943 0.000000083 57 6 -0.000001433 0.000002211 -0.000010696 58 1 -0.000003111 -0.000010022 -0.000001401 59 14 -0.000019430 0.000013452 -0.000010202 60 1 0.000003071 0.000000109 0.000002452 61 1 0.000001016 -0.000003261 0.000005456 62 1 -0.000002858 0.000001528 0.000004487 63 1 -0.000001519 0.000000926 0.000000632 64 1 0.000001076 0.000005132 0.000006206 65 1 -0.000006112 -0.000004111 0.000001720 66 1 0.000002228 0.000005344 0.000006641 67 1 -0.000002368 0.000000439 0.000001153 68 1 -0.000003621 0.000002828 0.000000372 69 1 0.000002475 0.000002873 -0.000004438 70 1 -0.000002429 -0.000001213 -0.000002139 71 1 -0.000002695 0.000001615 -0.000000791 72 1 0.000001976 0.000000088 -0.000001970 73 1 -0.000001326 0.000004316 -0.000004900 74 1 0.000004389 0.000003291 -0.000002507 75 1 -0.000000619 0.000001783 0.000004300 76 1 0.000000187 0.000000168 0.000002421 77 1 0.000002495 0.000010022 0.000007149 78 1 0.000002906 0.000002105 -0.000004179 79 1 0.000004444 0.000002332 -0.000000339 80 1 0.000001503 -0.000002486 -0.000004841 81 1 0.000000433 -0.000001296 0.000002101 82 1 0.000004551 -0.000002230 -0.000001907 83 1 0.000001310 0.000000046 -0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060004 RMS 0.000011523 Leave Link 716 at Mon Jul 4 17:17:23 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000101723 RMS 0.000011607 Search for a local minimum. Step number 41 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11607D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.86D-07 DEPred=-4.25D-07 R= 6.73D-01 Trust test= 6.73D-01 RLast= 2.57D-02 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00030 0.00049 0.00272 0.00436 0.00465 Eigenvalues --- 0.00474 0.00475 0.00492 0.00504 0.00511 Eigenvalues --- 0.00519 0.00543 0.00923 0.01133 0.01249 Eigenvalues --- 0.01259 0.01293 0.01312 0.01349 0.01370 Eigenvalues --- 0.01380 0.01403 0.01417 0.01441 0.01450 Eigenvalues --- 0.01491 0.01515 0.01562 0.01641 0.01777 Eigenvalues --- 0.01843 0.01932 0.01941 0.01984 0.02009 Eigenvalues --- 0.02032 0.02036 0.02039 0.02047 0.02048 Eigenvalues --- 0.02051 0.02057 0.02060 0.02067 0.02084 Eigenvalues --- 0.02134 0.02205 0.02343 0.02799 0.02983 Eigenvalues --- 0.03088 0.03536 0.03764 0.06182 0.06921 Eigenvalues --- 0.06985 0.07008 0.07011 0.07021 0.07027 Eigenvalues --- 0.07044 0.07047 0.07058 0.07060 0.07084 Eigenvalues --- 0.07085 0.07095 0.07097 0.07109 0.07119 Eigenvalues --- 0.07121 0.07130 0.07137 0.07150 0.07158 Eigenvalues --- 0.07173 0.07202 0.07514 0.13336 0.14390 Eigenvalues --- 0.15571 0.15756 0.15775 0.15917 0.15975 Eigenvalues --- 0.15987 0.15994 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16008 0.16013 0.16019 0.16024 0.16034 Eigenvalues --- 0.16043 0.16076 0.16108 0.16115 0.16159 Eigenvalues --- 0.16215 0.16264 0.17560 0.18428 0.19531 Eigenvalues --- 0.20004 0.20511 0.21571 0.22928 0.23460 Eigenvalues --- 0.23464 0.23471 0.23496 0.23510 0.23520 Eigenvalues --- 0.23540 0.23903 0.23945 0.24050 0.24293 Eigenvalues --- 0.24449 0.24710 0.24842 0.24945 0.24967 Eigenvalues --- 0.24987 0.24995 0.24996 0.25001 0.25035 Eigenvalues --- 0.25059 0.25221 0.25466 0.27690 0.28007 Eigenvalues --- 0.28894 0.29090 0.29491 0.30008 0.30062 Eigenvalues --- 0.30229 0.30247 0.30293 0.30353 0.30392 Eigenvalues --- 0.30442 0.30565 0.30968 0.31143 0.31704 Eigenvalues --- 0.33187 0.33211 0.33238 0.33271 0.33304 Eigenvalues --- 0.33314 0.33338 0.33351 0.33368 0.33393 Eigenvalues --- 0.33406 0.33412 0.33415 0.33420 0.33432 Eigenvalues --- 0.33441 0.33450 0.33460 0.33467 0.33476 Eigenvalues --- 0.33487 0.33498 0.33510 0.33523 0.33528 Eigenvalues --- 0.33547 0.33588 0.33610 0.33614 0.33688 Eigenvalues --- 0.33734 0.33898 0.33960 0.34177 0.34360 Eigenvalues --- 0.34463 0.34491 0.34532 0.34541 0.34552 Eigenvalues --- 0.34662 0.34732 0.34836 0.35174 0.36890 Eigenvalues --- 0.38702 0.39330 0.40091 0.40572 0.40983 Eigenvalues --- 0.42046 0.42364 0.42633 0.43023 0.43516 Eigenvalues --- 0.44189 0.44259 0.44450 0.44632 0.44807 Eigenvalues --- 0.44847 0.45119 0.45142 0.45178 0.45371 Eigenvalues --- 0.45429 0.45519 0.47095 0.49047 0.62677 Eigenvalues --- 0.68165 0.80462 2.59490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.09758201D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.45D-06 SmlDif= 1.00D-05 RMS Error= 0.5329571954D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.40773 0.08697 -0.24406 -0.07868 -0.17195 Iteration 1 RMS(Cart)= 0.00408677 RMS(Int)= 0.00002656 Iteration 2 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 2.92D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46565 0.00001 -0.00015 -0.00006 -0.00021 3.46543 R2 3.46478 0.00000 -0.00003 0.00006 0.00003 3.46481 R3 4.17129 0.00001 -0.00008 -0.00002 -0.00010 4.17119 R4 3.46562 0.00002 -0.00016 -0.00006 -0.00023 3.46539 R5 3.46475 0.00000 -0.00001 0.00000 -0.00001 3.46474 R6 4.17146 0.00002 -0.00010 -0.00002 -0.00012 4.17134 R7 2.68443 -0.00002 0.00002 -0.00009 -0.00007 2.68437 R8 2.68795 0.00001 0.00000 0.00006 0.00007 2.68802 R9 2.64646 0.00001 0.00001 0.00007 0.00007 2.64654 R10 2.85870 0.00001 0.00000 0.00000 0.00001 2.85871 R11 2.06095 -0.00000 -0.00001 -0.00002 -0.00002 2.06093 R12 2.64104 -0.00001 -0.00004 -0.00008 -0.00012 2.64092 R13 2.64047 0.00001 0.00003 0.00006 0.00009 2.64056 R14 2.85595 0.00000 -0.00000 -0.00002 -0.00002 2.85593 R15 2.06091 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R16 2.64494 -0.00001 -0.00004 -0.00008 -0.00012 2.64482 R17 2.86156 0.00000 -0.00002 -0.00002 -0.00004 2.86152 R18 2.07445 -0.00001 -0.00001 -0.00003 -0.00004 2.07441 R19 2.07560 -0.00000 0.00001 0.00000 0.00001 2.07562 R20 2.07368 -0.00000 0.00001 -0.00000 0.00001 2.07369 R21 2.08020 -0.00000 0.00002 0.00001 0.00003 2.08023 R22 2.07494 -0.00000 -0.00002 -0.00006 -0.00008 2.07486 R23 2.07388 -0.00000 0.00002 0.00002 0.00005 2.07393 R24 2.07580 -0.00001 -0.00000 -0.00004 -0.00004 2.07576 R25 2.07254 -0.00000 0.00000 -0.00002 -0.00001 2.07253 R26 2.07689 0.00000 -0.00000 0.00001 0.00001 2.07690 R27 2.68321 -0.00003 0.00013 0.00004 0.00017 2.68339 R28 2.68102 0.00001 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-0.00002 -0.00001 -0.01128 D85 3.13247 0.00000 -0.00013 0.00010 -0.00003 3.13244 D86 -0.00620 -0.00000 0.00007 0.00001 0.00008 -0.00612 D87 0.01035 0.00000 -0.00006 0.00015 0.00009 0.01044 D88 -3.12832 -0.00000 0.00014 0.00006 0.00020 -3.12811 D89 0.85122 -0.00000 -0.00075 -0.00041 -0.00115 0.85006 D90 2.96053 -0.00000 -0.00075 -0.00040 -0.00115 2.95938 D91 -1.22974 0.00000 -0.00079 -0.00040 -0.00119 -1.23092 D92 -2.31035 -0.00000 -0.00082 -0.00046 -0.00128 -2.31163 D93 -0.20104 -0.00000 -0.00083 -0.00045 -0.00128 -0.20231 D94 1.89188 0.00000 -0.00086 -0.00045 -0.00131 1.89057 D95 0.01281 0.00001 -0.00026 0.00005 -0.00022 0.01259 D96 -3.10817 0.00001 -0.00032 -0.00010 -0.00042 -3.10860 D97 -3.12588 0.00000 -0.00007 -0.00003 -0.00010 -3.12599 D98 0.03632 0.00000 -0.00012 -0.00018 -0.00031 0.03601 D99 0.99053 0.00000 0.00037 -0.00062 -0.00025 0.99028 D100 3.09139 0.00000 0.00031 -0.00066 -0.00035 3.09104 D101 -1.08104 -0.00000 0.00035 -0.00063 -0.00028 -1.08133 D102 -2.17225 -0.00000 0.00043 -0.00047 -0.00003 -2.17229 D103 -0.07139 0.00000 0.00037 -0.00050 -0.00013 -0.07153 D104 2.03936 -0.00000 0.00040 -0.00047 -0.00007 2.03929 D105 -3.12021 -0.00000 -0.00030 -0.00053 -0.00083 -3.12104 D106 -0.00505 -0.00000 -0.00038 -0.00049 -0.00087 -0.00592 D107 -0.00606 -0.00000 -0.00009 -0.00039 -0.00048 -0.00655 D108 3.10910 -0.00001 -0.00017 -0.00035 -0.00052 3.10858 D109 3.11367 0.00000 0.00029 0.00055 0.00083 3.11450 D110 -0.01671 0.00001 0.00024 0.00054 0.00079 -0.01592 D111 -0.00250 0.00000 0.00010 0.00042 0.00052 -0.00199 D112 -3.13288 0.00001 0.00006 0.00041 0.00047 -3.13241 D113 3.13030 0.00000 -0.00008 0.00000 -0.00007 3.13023 D114 0.00590 0.00000 -0.00002 0.00003 0.00001 0.00591 D115 0.01343 0.00000 -0.00000 -0.00004 -0.00004 0.01338 D116 -3.11097 0.00000 0.00006 -0.00001 0.00004 -3.11093 D117 -0.69724 -0.00000 0.00040 0.00024 0.00064 -0.69660 D118 1.37955 0.00000 0.00045 0.00035 0.00080 1.38035 D119 -2.81096 0.00000 0.00036 0.00024 0.00060 -2.81035 D120 2.41835 -0.00001 0.00032 0.00028 0.00060 2.41896 D121 -1.78805 0.00000 0.00038 0.00039 0.00076 -1.78728 D122 0.30463 -0.00000 0.00028 0.00028 0.00057 0.30520 D123 0.00299 0.00000 0.00012 0.00030 0.00042 0.00341 D124 -3.12141 0.00000 0.00024 0.00044 0.00069 -3.12073 D125 -3.12133 0.00000 0.00018 0.00033 0.00051 -3.12082 D126 0.03745 0.00000 0.00031 0.00047 0.00077 0.03823 D127 3.13576 -0.00000 -0.00008 -0.00033 -0.00041 3.13535 D128 -0.01203 -0.00000 -0.00012 -0.00027 -0.00039 -0.01242 D129 -0.02299 -0.00000 -0.00021 -0.00047 -0.00068 -0.02367 D130 3.11240 -0.00000 -0.00024 -0.00042 -0.00066 3.11174 D131 1.66535 -0.00001 -0.00604 -0.01127 -0.01731 1.64805 D132 -0.42182 -0.00001 -0.00583 -0.01088 -0.01671 -0.43853 D133 -2.53551 -0.00001 -0.00592 -0.01103 -0.01695 -2.55245 D134 -1.45850 -0.00001 -0.00591 -0.01112 -0.01703 -1.47553 D135 2.73751 -0.00001 -0.00571 -0.01073 -0.01644 2.72108 D136 0.62383 -0.00001 -0.00579 -0.01088 -0.01667 0.60716 D137 0.01186 -0.00000 0.00001 -0.00008 -0.00007 0.01178 D138 -3.14046 -0.00000 0.00005 -0.00008 -0.00003 -3.14049 D139 -3.13589 0.00000 -0.00003 -0.00003 -0.00006 -3.13594 D140 -0.00502 -0.00000 0.00001 -0.00003 -0.00001 -0.00503 D141 1.19286 -0.00001 -0.00063 -0.00136 -0.00199 1.19087 D142 -2.98528 -0.00000 -0.00061 -0.00129 -0.00190 -2.98718 D143 -0.88001 -0.00000 -0.00063 -0.00131 -0.00194 -0.88195 D144 -1.93765 -0.00000 -0.00067 -0.00137 -0.00204 -1.93969 D145 0.16740 0.00000 -0.00065 -0.00129 -0.00194 0.16545 D146 2.27266 0.00000 -0.00067 -0.00131 -0.00198 2.27068 D147 3.09557 -0.00001 0.00038 -0.00034 0.00003 3.09560 D148 -0.04161 -0.00002 0.00031 -0.00025 0.00006 -0.04155 D149 0.00017 -0.00000 -0.00001 -0.00002 -0.00003 0.00013 D150 -3.13702 -0.00001 -0.00008 0.00008 -0.00000 -3.13702 D151 -3.10733 0.00001 -0.00027 0.00027 0.00000 -3.10733 D152 0.01288 0.00001 -0.00031 0.00039 0.00007 0.01296 D153 -0.00963 -0.00000 0.00010 -0.00004 0.00006 -0.00957 D154 3.11058 -0.00000 0.00006 0.00007 0.00013 3.11071 D155 3.13657 0.00000 -0.00009 0.00003 -0.00006 3.13651 D156 0.00659 0.00000 -0.00007 0.00008 0.00001 0.00661 D157 -0.00919 0.00000 -0.00002 -0.00007 -0.00009 -0.00928 D158 -3.13916 0.00001 -0.00000 -0.00001 -0.00001 -3.13918 D159 1.37571 0.00000 0.00037 -0.00043 -0.00006 1.37565 D160 -2.80853 -0.00000 0.00036 -0.00044 -0.00008 -2.80861 D161 -0.70187 -0.00000 0.00034 -0.00046 -0.00012 -0.70199 D162 -1.76151 0.00000 0.00030 -0.00034 -0.00003 -1.76155 D163 0.33743 -0.00000 0.00029 -0.00034 -0.00005 0.33738 D164 2.44409 -0.00001 0.00027 -0.00036 -0.00009 2.44400 D165 -0.00361 -0.00000 0.00005 -0.00007 -0.00002 -0.00363 D166 3.11885 -0.00000 -0.00001 -0.00004 -0.00004 3.11881 D167 -3.13350 0.00000 0.00008 -0.00002 0.00006 -3.13344 D168 -0.01104 0.00000 0.00002 0.00002 0.00003 -0.01100 D169 3.13250 -0.00000 -0.00005 0.00009 0.00004 3.13254 D170 -0.00637 -0.00000 0.00004 0.00000 0.00004 -0.00633 D171 0.01021 -0.00000 0.00002 0.00005 0.00007 0.01028 D172 -3.12866 -0.00000 0.00010 -0.00003 0.00007 -3.12859 D173 -1.22863 0.00000 -0.00074 -0.00033 -0.00107 -1.22970 D174 2.96156 -0.00000 -0.00072 -0.00034 -0.00106 2.96051 D175 0.85233 -0.00000 -0.00069 -0.00035 -0.00104 0.85129 D176 1.89316 0.00000 -0.00080 -0.00030 -0.00110 1.89206 D177 -0.19983 -0.00000 -0.00078 -0.00030 -0.00108 -0.20092 D178 -2.30907 -0.00000 -0.00076 -0.00031 -0.00107 -2.31014 D179 0.01296 0.00000 -0.00012 0.00005 -0.00006 0.01289 D180 -3.10795 0.00001 -0.00008 -0.00006 -0.00013 -3.10809 D181 -3.12593 0.00000 -0.00003 -0.00003 -0.00006 -3.12599 D182 0.03634 0.00000 0.00001 -0.00014 -0.00013 0.03621 D183 0.99100 -0.00000 0.00054 -0.00071 -0.00018 0.99082 D184 3.09181 0.00000 0.00046 -0.00074 -0.00027 3.09154 D185 -1.08063 0.00000 0.00046 -0.00069 -0.00023 -1.08086 D186 -2.17186 -0.00000 0.00049 -0.00060 -0.00010 -2.17196 D187 -0.07105 0.00000 0.00042 -0.00062 -0.00020 -0.07124 D188 2.03970 -0.00000 0.00042 -0.00058 -0.00016 2.03954 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.029153 0.001800 NO RMS Displacement 0.004087 0.001200 NO Predicted change in Energy=-5.912409D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 17:17:25 2016, MaxMem= 2147483648 cpu: 17.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 3.12D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660459 -0.897010 -0.517507 2 15 0 -1.660985 -0.895306 0.518788 3 6 0 3.353896 -1.525761 -0.201484 4 6 0 3.708164 -2.335276 0.910728 5 6 0 5.042190 -2.733372 1.063240 6 1 0 5.307108 -3.344957 1.926480 7 6 0 6.044518 -2.359587 0.163980 8 6 0 5.681622 -1.554781 -0.919120 9 1 0 6.445939 -1.244299 -1.632420 10 6 0 4.362289 -1.135939 -1.125884 11 6 0 2.727353 -2.774966 1.975214 12 1 0 2.031894 -1.968712 2.242243 13 6 0 7.469041 -2.830150 0.346495 14 1 0 7.612146 -3.826713 -0.098663 15 6 0 4.070783 -0.265755 -2.330362 16 1 0 3.805803 0.758043 -2.033371 17 6 0 1.698854 0.933671 -0.423435 18 6 0 2.458346 1.636277 0.549127 19 6 0 2.471738 3.034850 0.511903 20 1 0 3.053328 3.568451 1.265110 21 6 0 1.758905 3.765569 -0.442905 22 6 0 1.015493 3.057278 -1.388496 23 1 0 0.444463 3.604607 -2.137776 24 6 0 0.975858 1.660067 -1.404444 25 6 0 3.264653 0.950961 1.629098 26 1 0 4.217880 0.572269 1.237811 27 6 0 1.778905 5.275822 -0.426834 28 1 0 2.805738 5.658001 -0.343983 29 6 0 0.181993 0.968826 -2.487394 30 1 0 -0.560874 0.288196 -2.058661 31 6 0 -3.353808 -1.524518 0.200521 32 6 0 -3.706018 -2.334752 -0.910848 33 6 0 -5.039957 -2.735897 -1.063200 34 1 0 -5.303739 -3.349156 -1.925523 35 6 0 -6.042876 -2.363299 -0.165313 36 6 0 -5.681870 -1.555941 0.917544 37 1 0 -6.446754 -1.245676 1.630442 38 6 0 -4.363966 -1.135086 1.124336 39 6 0 -2.725164 -2.773191 -1.975855 40 1 0 -2.027868 -1.967609 -2.240018 41 6 0 -7.467343 -2.835404 -0.344155 42 1 0 -7.654558 -3.746107 0.245212 43 6 0 -4.073638 -0.263214 2.327907 44 1 0 -3.806948 0.759768 2.029685 45 6 0 -1.698811 0.935289 0.423507 46 6 0 -2.458167 1.637546 -0.549414 47 6 0 -2.471833 3.036121 -0.512485 48 1 0 -3.053426 3.569438 -1.265901 49 6 0 -1.759238 3.767202 0.442225 50 6 0 -1.015814 3.059251 1.388063 51 1 0 -0.445037 3.606853 2.137340 52 6 0 -0.976124 1.662051 1.404515 53 6 0 -3.264319 0.951812 -1.629239 54 1 0 -4.217799 0.573623 -1.238063 55 6 0 -1.779767 5.277455 0.426007 56 1 0 -1.216879 5.666955 -0.434495 57 6 0 -0.182756 0.971294 2.488164 58 1 0 0.560630 0.290790 2.060159 59 14 0 -0.000536 -2.254783 0.001835 60 1 0 -1.328710 5.690475 1.336759 61 1 0 -2.806854 5.659225 0.344391 62 1 0 -4.950014 -0.215309 2.985546 63 1 0 -3.222655 -0.656454 2.901582 64 1 0 -7.677685 -3.072297 -1.394926 65 1 0 -8.183422 -2.074413 -0.007220 66 1 0 -2.110996 -3.617914 -1.635739 67 1 0 -3.261618 -3.088256 -2.879828 68 1 0 -0.341977 1.703676 -3.109958 69 1 0 0.840494 0.362763 -3.126416 70 1 0 1.328760 5.688621 -1.338139 71 1 0 1.214788 5.665105 0.432957 72 1 0 3.479911 1.654484 2.442756 73 1 0 2.732305 0.089037 2.044247 74 1 0 0.340588 1.706486 3.110859 75 1 0 -0.841515 0.365234 3.126916 76 1 0 -3.479117 1.654954 -2.443352 77 1 0 -2.732122 0.089500 -2.043708 78 1 0 2.111080 -3.617233 1.632854 79 1 0 3.263765 -3.093879 2.877836 80 1 0 4.946051 -0.219878 -2.989624 81 1 0 3.218339 -0.658987 -2.901867 82 1 0 7.727889 -2.907180 1.410734 83 1 0 8.178268 -2.146569 -0.137413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244377 0.0644230 0.0495721 Leave Link 202 at Mon Jul 4 17:17:26 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.0790935688 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978083813 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.8812851875 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 17:17:26 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.35D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0853749832 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 17:20:24 2016, MaxMem= 2147483648 cpu: 1409.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 17:20:25 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000034 -0.000017 -0.000098 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58336786142 Leave Link 401 at Mon Jul 4 17:20:47 2016, MaxMem= 2147483648 cpu: 161.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93198842907 DIIS: error= 2.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93198842907 IErMin= 1 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 6.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.86D-03 OVMax= 2.23D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.66D-05 CP: 1.00D+00 E= -2369.93209448009 Delta-E= -0.000106051021 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93209448009 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 6.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02 0.997D+00 Coeff: 0.274D-02 0.997D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.31D-04 DE=-1.06D-04 OVMax= 1.27D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93226277637 Delta-E= -0.000168296281 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93226277637 IErMin= 1 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.31D-04 DE=-1.68D-04 OVMax= 3.27D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 1.00D+00 E= -2369.93223121258 Delta-E= 0.000031563789 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93226277637 IErMin= 1 ErrMin= 6.20D-05 ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 1.21D-05 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: 0.677D+00 0.323D+00 Coeff-En: 0.757D+00 0.243D+00 Coeff: 0.724D+00 0.276D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=8.40D-04 DE= 3.16D-05 OVMax= 3.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.83D-06 CP: 1.00D+00 9.60D-01 E= -2369.93227636682 Delta-E= -0.000045154236 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227636682 IErMin= 3 ErrMin= 5.21D-05 ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01 0.182D+00 0.797D+00 Coeff: 0.213D-01 0.182D+00 0.797D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.79D-04 DE=-4.52D-05 OVMax= 5.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 9.90D-01 9.31D-01 E= -2369.93227714372 Delta-E= -0.000000776903 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93227714372 IErMin= 4 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.123D+00 0.598D+00 0.292D+00 Coeff: -0.135D-01 0.123D+00 0.598D+00 0.292D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.26D-04 DE=-7.77D-07 OVMax= 5.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 9.93D-01 8.82D-01 4.43D-01 E= -2369.93227868856 Delta-E= -0.000001544836 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227868856 IErMin= 5 ErrMin= 5.30D-06 ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-02 0.648D-01 0.319D+00 0.188D+00 0.438D+00 Coeff: -0.999D-02 0.648D-01 0.319D+00 0.188D+00 0.438D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=2.22D-05 DE=-1.54D-06 OVMax= 6.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 9.93D-01 8.80D-01 4.72D-01 7.91D-01 E= -2369.93227872723 Delta-E= -0.000000038673 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227872723 IErMin= 6 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-02 0.206D-01 0.103D+00 0.717D-01 0.284D+00 0.524D+00 Coeff: -0.368D-02 0.206D-01 0.103D+00 0.717D-01 0.284D+00 0.524D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=9.29D-06 DE=-3.87D-08 OVMax= 2.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 9.93D-01 8.82D-01 4.74D-01 8.00D-01 CP: 7.72D-01 E= -2369.93227873107 Delta-E= -0.000000003843 Rises=F Damp=F DIIS: error= 9.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227873107 IErMin= 7 ErrMin= 9.50D-07 ErrMax= 9.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-10 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.668D-02 0.342D-01 0.275D-01 0.145D+00 0.363D+00 Coeff-Com: 0.425D+00 Coeff: -0.133D-02 0.668D-02 0.342D-01 0.275D-01 0.145D+00 0.363D+00 Coeff: 0.425D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=3.37D-06 DE=-3.84D-09 OVMax= 1.09D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 9.93D-01 8.81D-01 4.72D-01 8.11D-01 CP: 7.70D-01 6.44D-01 E= -2369.93227873194 Delta-E= -0.000000000868 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227873194 IErMin= 8 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 8.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03 0.189D-02 0.100D-01 0.950D-02 0.609D-01 0.176D+00 Coeff-Com: 0.279D+00 0.463D+00 Coeff: -0.445D-03 0.189D-02 0.100D-01 0.950D-02 0.609D-01 0.176D+00 Coeff: 0.279D+00 0.463D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=1.01D-06 DE=-8.68D-10 OVMax= 2.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.76D-09 CP: 1.00D+00 9.93D-01 8.81D-01 4.73D-01 8.11D-01 CP: 7.72D-01 6.70D-01 7.17D-01 E= -2369.93227873204 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 8.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93227873204 IErMin= 9 ErrMin= 8.32D-08 ErrMax= 8.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 8.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.532D-03 0.304D-02 0.335D-02 0.243D-01 0.778D-01 Coeff-Com: 0.140D+00 0.321D+00 0.430D+00 Coeff: -0.162D-03 0.532D-03 0.304D-02 0.335D-02 0.243D-01 0.778D-01 Coeff: 0.140D+00 0.321D+00 0.430D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=5.23D-07 DE=-1.03D-10 OVMax= 1.93D-06 SCF Done: E(RB97D) = -2369.93227873 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0032 KE= 2.362486527377D+03 PE=-1.603929979791D+04 EE= 6.066999706611D+03 Leave Link 502 at Mon Jul 4 17:24:39 2016, MaxMem= 2147483648 cpu: 1809.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 17:24:41 2016, MaxMem= 2147483648 cpu: 8.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 17:24:41 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 17:25:31 2016, MaxMem= 2147483648 cpu: 370.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-5.75930262D-04 8.55227812D-01 4.50860801D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000048181 0.000055540 0.000061876 2 15 0.000046177 0.000026534 -0.000077205 3 6 0.000011752 -0.000061431 -0.000062848 4 6 0.000012748 0.000043487 0.000024653 5 6 -0.000021149 0.000006089 -0.000000909 6 1 0.000003663 -0.000006007 -0.000005091 7 6 -0.000015044 -0.000017320 -0.000017721 8 6 0.000010974 0.000006014 0.000006174 9 1 -0.000001558 0.000003283 -0.000000070 10 6 -0.000019055 -0.000006850 -0.000014781 11 6 -0.000001656 -0.000032600 -0.000013731 12 1 -0.000004161 -0.000003379 -0.000001537 13 6 -0.000014330 -0.000014197 -0.000005486 14 1 0.000004561 0.000004477 -0.000003371 15 6 0.000002977 0.000008659 -0.000007599 16 1 0.000002264 -0.000000968 -0.000000748 17 6 0.000007230 0.000009305 -0.000107085 18 6 0.000061524 -0.000008187 0.000082379 19 6 -0.000024651 0.000001927 -0.000005764 20 1 -0.000006957 0.000001643 -0.000006510 21 6 -0.000008227 0.000027960 -0.000007816 22 6 -0.000001161 -0.000004516 -0.000020453 23 1 0.000013089 -0.000000512 0.000011275 24 6 -0.000007481 -0.000017205 0.000014495 25 6 0.000017473 -0.000042892 -0.000005373 26 1 -0.000019240 -0.000007107 0.000003450 27 6 0.000023036 0.000025534 0.000010558 28 1 -0.000003796 -0.000008427 -0.000007067 29 6 -0.000004144 0.000016973 0.000029293 30 1 0.000000704 -0.000009163 0.000014288 31 6 -0.000016104 -0.000040377 0.000045184 32 6 0.000011363 0.000008442 -0.000024440 33 6 -0.000006413 -0.000000332 0.000001790 34 1 -0.000003051 -0.000003298 0.000006888 35 6 0.000026637 0.000003418 -0.000013313 36 6 0.000005949 0.000003810 0.000012077 37 1 0.000001566 0.000004364 0.000000939 38 6 -0.000002247 -0.000004226 0.000018635 39 6 -0.000005382 -0.000029011 0.000013649 40 1 0.000003555 -0.000001878 -0.000002336 41 6 0.000018004 -0.000005579 0.000001346 42 1 -0.000010890 -0.000001929 0.000017885 43 6 0.000008513 0.000008679 -0.000000805 44 1 0.000002845 -0.000006274 -0.000000999 45 6 -0.000001109 0.000050544 0.000084533 46 6 -0.000055653 -0.000040312 -0.000083266 47 6 0.000017304 0.000012101 0.000018806 48 1 0.000006949 0.000001702 0.000003176 49 6 0.000008845 0.000028772 0.000004245 50 6 0.000007924 -0.000000118 0.000014048 51 1 -0.000014360 -0.000003188 -0.000011064 52 6 0.000004944 -0.000024465 -0.000001838 53 6 -0.000023200 -0.000020913 0.000034250 54 1 0.000015739 -0.000003602 0.000000537 55 6 -0.000022025 0.000021544 -0.000017630 56 1 0.000008539 -0.000005664 -0.000001125 57 6 -0.000001887 0.000016247 -0.000020653 58 1 -0.000006824 -0.000021971 -0.000000467 59 14 -0.000000241 0.000013697 0.000011914 60 1 -0.000001635 -0.000005128 -0.000000759 61 1 0.000004462 -0.000003968 0.000008773 62 1 -0.000000483 -0.000001370 0.000000912 63 1 -0.000005379 0.000005506 -0.000003048 64 1 -0.000000651 0.000006107 0.000010179 65 1 -0.000007995 0.000002074 0.000001071 66 1 -0.000003032 0.000009024 -0.000001142 67 1 -0.000004510 0.000004544 0.000001684 68 1 -0.000008579 0.000007186 0.000001052 69 1 0.000003559 -0.000001717 -0.000001351 70 1 0.000002238 -0.000006110 0.000002788 71 1 -0.000008467 -0.000000815 0.000002069 72 1 -0.000000517 0.000001499 -0.000005388 73 1 -0.000001532 -0.000001410 -0.000006169 74 1 0.000010284 0.000005329 -0.000004767 75 1 -0.000002269 -0.000004507 0.000002143 76 1 0.000001620 0.000003644 0.000005153 77 1 0.000003609 0.000008741 0.000010139 78 1 0.000000203 0.000005420 -0.000002069 79 1 0.000004620 0.000003308 -0.000003679 80 1 0.000001540 -0.000001320 -0.000000730 81 1 0.000007816 0.000002269 0.000000015 82 1 0.000006041 0.000001963 -0.000006493 83 1 0.000002382 0.000002884 -0.000009624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107085 RMS 0.000020354 Leave Link 716 at Mon Jul 4 17:25:31 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000105043 RMS 0.000016931 Search for a local minimum. Step number 42 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16931D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -5.69D-07 DEPred=-5.91D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 5.20D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 ITU= -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00016 0.00050 0.00275 0.00439 0.00465 Eigenvalues --- 0.00474 0.00476 0.00496 0.00504 0.00512 Eigenvalues --- 0.00519 0.00547 0.00898 0.01144 0.01250 Eigenvalues --- 0.01259 0.01294 0.01312 0.01350 0.01366 Eigenvalues --- 0.01381 0.01415 0.01420 0.01441 0.01466 Eigenvalues --- 0.01491 0.01524 0.01567 0.01655 0.01804 Eigenvalues --- 0.01849 0.01934 0.01942 0.01979 0.02011 Eigenvalues --- 0.02036 0.02038 0.02040 0.02048 0.02049 Eigenvalues --- 0.02051 0.02058 0.02062 0.02078 0.02084 Eigenvalues --- 0.02143 0.02218 0.02351 0.02805 0.03048 Eigenvalues --- 0.03172 0.03498 0.03798 0.06181 0.06934 Eigenvalues --- 0.06983 0.07004 0.07008 0.07020 0.07027 Eigenvalues --- 0.07046 0.07048 0.07059 0.07071 0.07084 Eigenvalues --- 0.07085 0.07096 0.07097 0.07110 0.07120 Eigenvalues --- 0.07121 0.07137 0.07143 0.07154 0.07159 Eigenvalues --- 0.07180 0.07214 0.07564 0.13298 0.14239 Eigenvalues --- 0.15545 0.15765 0.15801 0.15934 0.15982 Eigenvalues --- 0.15987 0.15994 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16006 Eigenvalues --- 0.16009 0.16017 0.16019 0.16032 0.16042 Eigenvalues --- 0.16043 0.16080 0.16104 0.16124 0.16187 Eigenvalues --- 0.16218 0.16389 0.17522 0.18549 0.19527 Eigenvalues --- 0.20081 0.20638 0.21622 0.22962 0.23459 Eigenvalues --- 0.23468 0.23474 0.23497 0.23510 0.23522 Eigenvalues --- 0.23644 0.23901 0.23984 0.24055 0.24343 Eigenvalues --- 0.24534 0.24709 0.24863 0.24909 0.24969 Eigenvalues --- 0.24984 0.24995 0.24997 0.25009 0.25031 Eigenvalues --- 0.25053 0.25221 0.25943 0.27454 0.27982 Eigenvalues --- 0.28974 0.29335 0.29904 0.30030 0.30065 Eigenvalues --- 0.30245 0.30255 0.30293 0.30361 0.30396 Eigenvalues --- 0.30481 0.30933 0.31033 0.31272 0.32186 Eigenvalues --- 0.33172 0.33211 0.33243 0.33244 0.33304 Eigenvalues --- 0.33320 0.33345 0.33351 0.33369 0.33401 Eigenvalues --- 0.33412 0.33415 0.33418 0.33421 0.33434 Eigenvalues --- 0.33443 0.33450 0.33460 0.33467 0.33478 Eigenvalues --- 0.33491 0.33499 0.33510 0.33523 0.33532 Eigenvalues --- 0.33555 0.33608 0.33622 0.33645 0.33725 Eigenvalues --- 0.33771 0.33958 0.33967 0.34104 0.34331 Eigenvalues --- 0.34463 0.34490 0.34532 0.34542 0.34554 Eigenvalues --- 0.34663 0.34733 0.35083 0.35518 0.37142 Eigenvalues --- 0.38896 0.39371 0.40108 0.40643 0.41102 Eigenvalues --- 0.42281 0.42331 0.42758 0.43031 0.43601 Eigenvalues --- 0.44190 0.44276 0.44465 0.44664 0.44830 Eigenvalues --- 0.45052 0.45126 0.45172 0.45263 0.45473 Eigenvalues --- 0.45517 0.45956 0.47713 0.50302 0.61741 Eigenvalues --- 0.67848 0.81286 2.60006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.00457559D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.53D-06 SmlDif= 1.00D-05 RMS Error= 0.5065512687D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44834 -0.08719 -0.84444 0.44325 0.04004 Iteration 1 RMS(Cart)= 0.00444801 RMS(Int)= 0.00003782 Iteration 2 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 3.45D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46543 0.00003 -0.00010 0.00006 -0.00004 3.46540 R2 3.46481 -0.00002 -0.00001 0.00006 0.00005 3.46486 R3 4.17119 0.00002 -0.00007 0.00009 0.00001 4.17120 R4 3.46539 0.00004 -0.00010 0.00001 -0.00009 3.46531 R5 3.46474 0.00001 -0.00002 0.00007 0.00005 3.46480 R6 4.17134 0.00002 -0.00010 0.00003 -0.00007 4.17127 R7 2.68437 -0.00001 -0.00004 -0.00004 -0.00008 2.68429 R8 2.68802 -0.00000 0.00001 0.00007 0.00008 2.68810 R9 2.64654 0.00003 0.00004 0.00009 0.00014 2.64667 R10 2.85871 0.00001 -0.00000 0.00003 0.00003 2.85873 R11 2.06093 0.00000 -0.00002 0.00000 -0.00001 2.06092 R12 2.64092 0.00000 -0.00007 -0.00007 -0.00014 2.64077 R13 2.64056 0.00002 0.00004 0.00009 0.00013 2.64069 R14 2.85593 0.00000 -0.00001 -0.00001 -0.00002 2.85591 R15 2.06091 0.00000 -0.00000 0.00001 0.00001 2.06091 R16 2.64482 -0.00000 -0.00007 -0.00007 -0.00014 2.64468 R17 2.86152 0.00001 -0.00002 0.00001 -0.00001 2.86151 R18 2.07441 -0.00001 -0.00003 -0.00002 -0.00005 2.07436 R19 2.07562 -0.00000 -0.00000 -0.00000 -0.00000 2.07562 R20 2.07369 -0.00000 -0.00000 0.00001 0.00001 2.07369 R21 2.08023 -0.00000 0.00001 0.00001 0.00002 2.08025 R22 2.07486 -0.00000 -0.00005 -0.00004 -0.00009 2.07477 R23 2.07393 0.00000 0.00002 0.00003 0.00005 2.07398 R24 2.07576 -0.00000 -0.00002 -0.00002 -0.00004 2.07572 R25 2.07253 -0.00000 -0.00001 -0.00000 -0.00002 2.07251 R26 2.07690 0.00001 -0.00000 0.00002 0.00002 2.07692 R27 2.68339 -0.00009 0.00005 -0.00000 0.00005 2.68343 R28 2.68098 0.00003 -0.00002 -0.00001 -0.00003 2.68096 R29 2.64398 0.00003 -0.00004 0.00001 -0.00002 2.64395 R30 2.85725 0.00003 -0.00005 0.00005 -0.00000 2.85725 R31 2.06171 0.00001 -0.00001 0.00001 -0.00000 2.06170 R32 2.64139 0.00003 -0.00001 0.00003 0.00001 2.64140 R33 2.63783 0.00001 -0.00004 0.00002 -0.00002 2.63781 R34 2.85438 0.00001 -0.00001 0.00000 -0.00001 2.85436 R35 2.05890 0.00001 -0.00002 0.00002 -0.00000 2.05890 R36 2.64158 0.00001 -0.00001 0.00003 0.00002 2.64160 R37 2.85393 0.00003 -0.00001 0.00004 0.00003 2.85397 R38 2.07453 0.00002 -0.00002 0.00002 -0.00001 2.07453 R39 2.07295 0.00000 -0.00002 0.00001 -0.00001 2.07294 R40 2.06893 0.00000 -0.00000 -0.00001 -0.00002 2.06892 R41 2.07639 0.00000 -0.00002 -0.00001 -0.00003 2.07635 R42 2.07312 0.00000 -0.00000 0.00002 0.00001 2.07313 R43 2.07785 -0.00001 0.00001 -0.00000 0.00001 2.07786 R44 2.06916 0.00000 -0.00001 0.00001 0.00001 2.06917 R45 2.07193 0.00000 -0.00001 0.00000 -0.00000 2.07193 R46 2.07809 -0.00000 -0.00001 -0.00000 -0.00002 2.07807 R47 2.68292 -0.00001 0.00009 0.00007 0.00016 2.68309 R48 2.68947 0.00001 -0.00010 -0.00010 -0.00020 2.68927 R49 2.64799 0.00001 -0.00009 -0.00007 -0.00016 2.64783 R50 2.85877 0.00001 0.00001 0.00002 0.00003 2.85880 R51 2.06081 0.00000 -0.00000 0.00001 0.00001 2.06082 R52 2.63945 0.00001 0.00006 0.00010 0.00015 2.63961 R53 2.64206 -0.00000 -0.00009 -0.00007 -0.00016 2.64189 R54 2.85591 0.00000 -0.00001 -0.00001 -0.00002 2.85589 R55 2.06105 0.00000 -0.00002 -0.00000 -0.00002 2.06103 R56 2.64342 0.00001 0.00005 0.00010 0.00015 2.64357 R57 2.86157 0.00002 -0.00003 -0.00000 -0.00003 2.86154 R58 2.07437 -0.00001 -0.00002 -0.00000 -0.00003 2.07434 R59 2.07564 -0.00001 -0.00000 -0.00000 -0.00001 2.07563 R60 2.07372 -0.00000 -0.00000 0.00000 -0.00000 2.07372 R61 2.08023 -0.00000 0.00002 0.00002 0.00004 2.08027 R62 2.07395 0.00000 0.00003 0.00005 0.00008 2.07404 R63 2.07474 -0.00000 -0.00007 -0.00007 -0.00014 2.07461 R64 2.07573 -0.00001 -0.00002 -0.00001 -0.00003 2.07570 R65 2.07252 -0.00000 -0.00001 -0.00000 -0.00001 2.07251 R66 2.07691 0.00001 -0.00000 0.00002 0.00002 2.07692 R67 2.68339 -0.00005 0.00005 -0.00000 0.00004 2.68343 R68 2.68104 0.00001 -0.00003 0.00000 -0.00003 2.68101 R69 2.64397 0.00004 -0.00004 0.00002 -0.00002 2.64395 R70 2.85726 0.00004 -0.00005 0.00005 -0.00000 2.85726 R71 2.06172 0.00001 -0.00001 0.00001 -0.00000 2.06172 R72 2.64139 0.00003 -0.00001 0.00002 0.00001 2.64140 R73 2.63783 0.00001 -0.00003 0.00001 -0.00002 2.63781 R74 2.85439 0.00001 -0.00001 -0.00000 -0.00001 2.85438 R75 2.05891 0.00002 -0.00002 0.00002 0.00000 2.05891 R76 2.64157 0.00000 -0.00001 0.00003 0.00002 2.64159 R77 2.85397 0.00002 -0.00002 0.00003 0.00002 2.85399 R78 2.07454 0.00002 -0.00001 0.00002 0.00001 2.07455 R79 2.07296 0.00000 -0.00002 0.00001 -0.00000 2.07296 R80 2.06889 -0.00000 -0.00002 -0.00001 -0.00003 2.06885 R81 2.07785 -0.00001 0.00001 -0.00000 0.00001 2.07786 R82 2.07312 0.00000 -0.00000 0.00002 0.00001 2.07313 R83 2.07639 0.00000 -0.00002 -0.00001 -0.00003 2.07636 R84 2.06914 0.00002 -0.00002 0.00002 0.00000 2.06914 R85 2.07194 0.00000 -0.00001 0.00001 -0.00000 2.07194 R86 2.07808 -0.00000 -0.00001 -0.00001 -0.00002 2.07806 A1 1.89036 0.00002 0.00007 0.00012 0.00019 1.89056 A2 2.03023 0.00001 -0.00002 -0.00024 -0.00026 2.02997 A3 2.23683 -0.00004 0.00014 -0.00016 -0.00002 2.23681 A4 1.89074 0.00010 0.00010 0.00021 0.00031 1.89105 A5 2.02910 -0.00002 -0.00004 -0.00027 -0.00031 2.02880 A6 2.23733 -0.00008 0.00023 -0.00009 0.00014 2.23747 A7 2.16593 0.00011 -0.00007 0.00014 0.00007 2.16600 A8 2.03610 -0.00009 0.00004 -0.00010 -0.00006 2.03604 A9 2.08083 -0.00001 0.00003 -0.00003 -0.00000 2.08082 A10 2.07695 -0.00001 -0.00003 -0.00002 -0.00005 2.07690 A11 2.15903 0.00004 0.00007 0.00017 0.00024 2.15927 A12 2.04692 -0.00003 -0.00004 -0.00015 -0.00019 2.04673 A13 2.06802 -0.00001 0.00003 -0.00001 0.00002 2.06803 A14 2.13777 0.00001 0.00000 0.00004 0.00005 2.13782 A15 2.07727 -0.00000 -0.00003 -0.00003 -0.00006 2.07720 A16 2.05618 -0.00002 0.00001 -0.00003 -0.00002 2.05617 A17 2.11187 0.00000 0.00012 0.00013 0.00026 2.11212 A18 2.11500 0.00001 -0.00014 -0.00011 -0.00024 2.11476 A19 2.08166 0.00001 0.00001 0.00003 0.00004 2.08170 A20 2.13139 -0.00001 -0.00001 -0.00001 -0.00002 2.13137 A21 2.07011 -0.00000 0.00000 -0.00002 -0.00002 2.07009 A22 2.08317 0.00002 -0.00000 0.00004 0.00004 2.08321 A23 2.13879 -0.00004 -0.00009 -0.00011 -0.00020 2.13859 A24 2.06117 0.00002 0.00009 0.00007 0.00016 2.06133 A25 1.94815 -0.00000 0.00009 0.00007 0.00016 1.94830 A26 1.94693 -0.00000 0.00001 0.00001 0.00002 1.94695 A27 1.92446 0.00000 -0.00005 -0.00003 -0.00008 1.92438 A28 1.85831 0.00000 0.00000 0.00002 0.00002 1.85833 A29 1.89975 -0.00000 0.00000 -0.00003 -0.00003 1.89972 A30 1.88368 0.00000 -0.00006 -0.00004 -0.00010 1.88358 A31 1.93433 -0.00000 -0.00003 -0.00004 -0.00006 1.93426 A32 1.94026 -0.00001 0.00005 0.00002 0.00007 1.94033 A33 1.94115 -0.00000 0.00002 0.00000 0.00002 1.94117 A34 1.87319 0.00001 0.00010 0.00014 0.00024 1.87343 A35 1.87713 0.00000 -0.00018 -0.00016 -0.00034 1.87679 A36 1.89519 0.00000 0.00004 0.00003 0.00007 1.89526 A37 1.94656 0.00000 0.00004 0.00005 0.00008 1.94665 A38 1.92682 0.00000 0.00001 0.00002 0.00004 1.92686 A39 1.93620 0.00000 -0.00005 -0.00003 -0.00008 1.93611 A40 1.89237 -0.00000 0.00002 0.00001 0.00003 1.89240 A41 1.86186 -0.00001 -0.00001 -0.00004 -0.00004 1.86181 A42 1.89799 -0.00000 -0.00000 -0.00002 -0.00003 1.89796 A43 2.14168 -0.00005 -0.00005 0.00004 -0.00001 2.14167 A44 2.05451 0.00003 0.00007 -0.00005 0.00001 2.05453 A45 2.08613 0.00001 -0.00001 0.00000 -0.00001 2.08613 A46 2.07316 0.00002 -0.00004 0.00001 -0.00004 2.07312 A47 2.15336 -0.00006 0.00002 0.00003 0.00004 2.15341 A48 2.05666 0.00003 0.00003 -0.00004 -0.00001 2.05665 A49 2.06648 0.00001 0.00000 0.00002 0.00002 2.06649 A50 2.13632 -0.00002 0.00004 0.00001 0.00005 2.13637 A51 2.08033 0.00001 -0.00005 -0.00002 -0.00007 2.08026 A52 2.05904 -0.00002 0.00001 -0.00002 -0.00002 2.05903 A53 2.10445 0.00004 -0.00010 0.00001 -0.00009 2.10436 A54 2.11952 -0.00002 0.00009 0.00002 0.00010 2.11963 A55 2.08299 0.00000 0.00001 0.00002 0.00003 2.08302 A56 2.12941 0.00002 -0.00003 0.00001 -0.00002 2.12938 A57 2.07078 -0.00002 0.00003 -0.00003 -0.00000 2.07078 A58 2.08223 -0.00002 0.00004 -0.00000 0.00004 2.08227 A59 2.12866 0.00006 -0.00004 -0.00002 -0.00007 2.12859 A60 2.07211 -0.00004 0.00001 0.00002 0.00003 2.07214 A61 1.94423 0.00000 0.00004 0.00004 0.00008 1.94430 A62 1.92171 -0.00000 -0.00001 0.00000 -0.00000 1.92171 A63 1.94806 0.00001 -0.00002 0.00004 0.00002 1.94807 A64 1.89149 -0.00000 0.00000 -0.00004 -0.00004 1.89145 A65 1.86062 -0.00000 0.00000 -0.00001 -0.00001 1.86062 A66 1.89553 -0.00000 -0.00002 -0.00003 -0.00005 1.89549 A67 1.94008 -0.00001 0.00001 -0.00001 -0.00001 1.94007 A68 1.94116 -0.00001 0.00005 0.00000 0.00005 1.94121 A69 1.93426 0.00000 -0.00004 -0.00001 -0.00005 1.93421 A70 1.89148 0.00001 -0.00001 0.00004 0.00003 1.89151 A71 1.87271 -0.00000 0.00002 0.00000 0.00002 1.87273 A72 1.88160 0.00000 -0.00004 -0.00001 -0.00005 1.88155 A73 1.93946 0.00002 -0.00004 0.00002 -0.00002 1.93944 A74 1.93008 -0.00001 0.00001 0.00002 0.00002 1.93010 A75 1.93283 0.00000 0.00001 0.00001 0.00002 1.93285 A76 1.89096 0.00000 -0.00004 0.00003 -0.00001 1.89095 A77 1.86629 -0.00001 0.00006 -0.00006 -0.00000 1.86628 A78 1.90243 -0.00000 0.00001 -0.00002 -0.00001 1.90243 A79 2.16600 0.00004 -0.00013 -0.00006 -0.00019 2.16581 A80 2.03607 -0.00003 0.00011 0.00007 0.00018 2.03624 A81 2.08082 -0.00002 0.00003 -0.00000 0.00002 2.08084 A82 2.07675 0.00001 -0.00001 0.00001 -0.00000 2.07675 A83 2.15993 0.00000 0.00001 -0.00004 -0.00003 2.15990 A84 2.04622 -0.00001 0.00000 0.00003 0.00003 2.04625 A85 2.06829 -0.00001 -0.00001 -0.00003 -0.00003 2.06825 A86 2.13801 0.00001 -0.00002 -0.00000 -0.00002 2.13799 A87 2.07676 -0.00000 0.00002 0.00003 0.00005 2.07681 A88 2.05616 -0.00002 0.00002 -0.00002 -0.00000 2.05616 A89 2.11459 -0.00000 -0.00016 -0.00019 -0.00035 2.11425 A90 2.11230 0.00002 0.00014 0.00021 0.00035 2.11264 A91 2.08225 0.00000 -0.00005 -0.00003 -0.00008 2.08217 A92 2.13117 -0.00000 0.00001 0.00002 0.00003 2.13119 A93 2.06976 -0.00000 0.00004 0.00002 0.00005 2.06981 A94 2.08338 0.00002 -0.00003 -0.00000 -0.00003 2.08335 A95 2.13813 -0.00000 -0.00001 -0.00002 -0.00002 2.13811 A96 2.06163 -0.00001 0.00003 0.00002 0.00005 2.06168 A97 1.94829 -0.00001 0.00009 0.00001 0.00010 1.94839 A98 1.94705 0.00000 0.00001 0.00001 0.00002 1.94707 A99 1.92429 0.00000 -0.00005 0.00000 -0.00005 1.92425 A100 1.85847 -0.00000 0.00000 -0.00001 -0.00001 1.85846 A101 1.89969 -0.00000 -0.00000 -0.00001 -0.00001 1.89968 A102 1.88349 0.00000 -0.00005 -0.00000 -0.00006 1.88344 A103 1.93412 -0.00000 -0.00004 -0.00005 -0.00009 1.93403 A104 1.94054 -0.00000 0.00001 -0.00000 0.00001 1.94055 A105 1.94112 -0.00001 0.00008 0.00005 0.00012 1.94124 A106 1.87699 -0.00000 -0.00025 -0.00029 -0.00054 1.87646 A107 1.87360 0.00001 0.00014 0.00022 0.00036 1.87396 A108 1.89487 0.00000 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-1.22970 0.00000 -0.00133 -0.00111 -0.00244 -1.23214 D174 2.96051 -0.00000 -0.00130 -0.00110 -0.00240 2.95810 D175 0.85129 -0.00000 -0.00133 -0.00112 -0.00245 0.84884 D176 1.89206 0.00000 -0.00142 -0.00123 -0.00265 1.88941 D177 -0.20092 -0.00000 -0.00139 -0.00123 -0.00261 -0.20353 D178 -2.31014 -0.00000 -0.00141 -0.00125 -0.00266 -2.31280 D179 0.01289 0.00001 -0.00004 0.00005 0.00001 0.01290 D180 -3.10809 0.00001 -0.00011 0.00020 0.00009 -3.10799 D181 -3.12599 0.00000 -0.00002 0.00000 -0.00002 -3.12601 D182 0.03621 0.00001 -0.00009 0.00015 0.00006 0.03628 D183 0.99082 -0.00000 -0.00017 0.00023 0.00006 0.99088 D184 3.09154 0.00001 -0.00023 0.00031 0.00008 3.09162 D185 -1.08086 0.00000 -0.00021 0.00029 0.00008 -1.08078 D186 -2.17196 -0.00001 -0.00010 0.00008 -0.00002 -2.17198 D187 -0.07124 0.00000 -0.00017 0.00016 -0.00000 -0.07125 D188 2.03954 -0.00000 -0.00014 0.00014 -0.00000 2.03954 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.034549 0.001800 NO RMS Displacement 0.004448 0.001200 NO Predicted change in Energy=-5.385165D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 17:25:34 2016, MaxMem= 2147483648 cpu: 17.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.50D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660399 -0.896442 -0.517472 2 15 0 -1.661117 -0.894444 0.518395 3 6 0 3.353535 -1.525690 -0.200945 4 6 0 3.707311 -2.335314 0.911292 5 6 0 5.041098 -2.734568 1.063526 6 1 0 5.305730 -3.346225 1.926794 7 6 0 6.043505 -2.361850 0.164029 8 6 0 5.681102 -1.556629 -0.919017 9 1 0 6.445554 -1.246669 -1.632405 10 6 0 4.362160 -1.136663 -1.125491 11 6 0 2.726603 -2.774107 1.976262 12 1 0 2.030823 -1.967892 2.242468 13 6 0 7.467630 -2.833911 0.345676 14 1 0 7.613124 -3.824209 -0.112520 15 6 0 4.070938 -0.266174 -2.329810 16 1 0 3.804799 0.757255 -2.032664 17 6 0 1.698933 0.934258 -0.423297 18 6 0 2.458491 1.636753 0.549330 19 6 0 2.472029 3.035312 0.512102 20 1 0 3.053703 3.568871 1.265271 21 6 0 1.759272 3.766166 -0.442671 22 6 0 1.015921 3.057994 -1.388383 23 1 0 0.445086 3.605382 -2.137766 24 6 0 0.976178 1.660774 -1.404375 25 6 0 3.264879 0.951360 1.629191 26 1 0 4.217907 0.572298 1.237787 27 6 0 1.779304 5.276408 -0.426250 28 1 0 2.805902 5.658503 -0.340393 29 6 0 0.182634 0.969572 -2.487610 30 1 0 -0.560495 0.289077 -2.059105 31 6 0 -3.353727 -1.524134 0.200200 32 6 0 -3.705556 -2.334313 -0.911437 33 6 0 -5.039101 -2.736568 -1.063544 34 1 0 -5.302588 -3.349587 -1.926135 35 6 0 -6.042095 -2.365335 -0.165049 36 6 0 -5.681538 -1.557895 0.917785 37 1 0 -6.446565 -1.248453 1.630871 38 6 0 -4.363906 -1.135789 1.124290 39 6 0 -2.724596 -2.771373 -1.976939 40 1 0 -2.027581 -1.965353 -2.240448 41 6 0 -7.465862 -2.839633 -0.343557 42 1 0 -7.645283 -3.762707 0.228779 43 6 0 -4.074007 -0.263830 2.327879 44 1 0 -3.806862 0.759036 2.029729 45 6 0 -1.698938 0.936188 0.423301 46 6 0 -2.458306 1.638551 -0.549569 47 6 0 -2.472000 3.037108 -0.512420 48 1 0 -3.053637 3.570541 -1.265720 49 6 0 -1.759335 3.768129 0.442292 50 6 0 -1.015842 3.060089 1.387995 51 1 0 -0.445003 3.607587 2.137301 52 6 0 -0.976186 1.662876 1.404292 53 6 0 -3.264394 0.953045 -1.629584 54 1 0 -4.217891 0.574741 -1.238550 55 6 0 -1.779754 5.278375 0.425929 56 1 0 -1.214724 5.667781 -0.433215 57 6 0 -0.182840 0.971954 2.487866 58 1 0 0.560517 0.291453 2.059805 59 14 0 -0.000784 -2.254081 0.001652 60 1 0 -1.330899 5.691486 1.337735 61 1 0 -2.806616 5.660148 0.341749 62 1 0 -4.950680 -0.215635 2.985089 63 1 0 -3.223415 -0.657254 2.902025 64 1 0 -7.682316 -3.057063 -1.397336 65 1 0 -8.182685 -2.088411 0.012919 66 1 0 -2.110128 -3.616231 -1.637712 67 1 0 -3.261038 -3.085787 -2.881145 68 1 0 -0.341005 1.704439 -3.110428 69 1 0 0.841277 0.363369 -3.126340 70 1 0 1.331728 5.689463 -1.338710 71 1 0 1.212746 5.665505 0.432024 72 1 0 3.480559 1.654943 2.442679 73 1 0 2.732380 0.089692 2.044654 74 1 0 0.340538 1.707034 3.110666 75 1 0 -0.841638 0.365854 3.126519 76 1 0 -3.479217 1.656401 -2.443502 77 1 0 -2.732190 0.090891 -2.044326 78 1 0 2.110693 -3.617050 1.634917 79 1 0 3.263170 -3.091825 2.879217 80 1 0 4.946667 -0.219295 -2.988374 81 1 0 3.219281 -0.659926 -2.902150 82 1 0 7.722528 -2.925032 1.409703 83 1 0 8.178256 -2.143547 -0.126465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243828 0.0644335 0.0495705 Leave Link 202 at Mon Jul 4 17:25:34 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9636892534 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977865595 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7659026939 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 17:25:34 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.35D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0857340676 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 17:28:18 2016, MaxMem= 2147483648 cpu: 1286.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 17:28:19 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000041 0.000021 0.000012 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58337456088 Leave Link 401 at Mon Jul 4 17:28:54 2016, MaxMem= 2147483648 cpu: 276.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93195498516 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93195498516 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-05 BMatP= 8.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=2.90D-03 OVMax= 2.66D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 E= -2369.93209349352 Delta-E= -0.000138508361 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93209349352 IErMin= 2 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 8.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-03 0.999D+00 Coeff: 0.900D-03 0.999D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=3.74D-04 DE=-1.39D-04 OVMax= 1.47D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93226341904 Delta-E= -0.000169925524 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93226341904 IErMin= 1 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=3.74D-04 DE=-1.70D-04 OVMax= 3.71D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 E= -2369.93223147264 Delta-E= 0.000031946402 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93226341904 IErMin= 1 ErrMin= 6.20D-05 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 1.22D-05 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: 0.673D+00 0.327D+00 Coeff-En: 0.756D+00 0.244D+00 Coeff: 0.721D+00 0.279D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=9.37D-04 DE= 3.19D-05 OVMax= 3.44D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 9.57D-01 E= -2369.93227717355 Delta-E= -0.000045700912 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227717355 IErMin= 3 ErrMin= 5.27D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-01 0.183D+00 0.787D+00 Coeff: 0.300D-01 0.183D+00 0.787D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.84D-04 DE=-4.57D-05 OVMax= 5.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 9.85D-01 9.27D-01 E= -2369.93227768734 Delta-E= -0.000000513788 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93227768734 IErMin= 4 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.124D+00 0.598D+00 0.291D+00 Coeff: -0.130D-01 0.124D+00 0.598D+00 0.291D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.44D-04 DE=-5.14D-07 OVMax= 6.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 1.00D+00 9.90D-01 8.76D-01 3.94D-01 E= -2369.93227954463 Delta-E= -0.000001857288 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93227954463 IErMin= 5 ErrMin= 5.78D-06 ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.674D-01 0.330D+00 0.189D+00 0.424D+00 Coeff: -0.105D-01 0.674D-01 0.330D+00 0.189D+00 0.424D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.99D-05 DE=-1.86D-06 OVMax= 7.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.90D-01 8.76D-01 4.33D-01 8.28D-01 E= -2369.93227958643 Delta-E= -0.000000041799 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93227958643 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.213D-01 0.106D+00 0.715D-01 0.284D+00 0.520D+00 Coeff: -0.381D-02 0.213D-01 0.106D+00 0.715D-01 0.284D+00 0.520D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.13D-05 DE=-4.18D-08 OVMax= 2.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 9.90D-01 8.79D-01 4.37D-01 8.33D-01 CP: 7.24D-01 E= -2369.93227959113 Delta-E= -0.000000004706 Rises=F Damp=F DIIS: error= 7.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93227959113 IErMin= 7 ErrMin= 7.87D-07 ErrMax= 7.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-10 BMatP= 4.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.682D-02 0.348D-01 0.273D-01 0.150D+00 0.362D+00 Coeff-Com: 0.420D+00 Coeff: -0.135D-02 0.682D-02 0.348D-01 0.273D-01 0.150D+00 0.362D+00 Coeff: 0.420D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=3.48D-06 DE=-4.71D-09 OVMax= 1.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 9.90D-01 8.77D-01 4.34D-01 8.41D-01 CP: 7.30D-01 6.02D-01 E= -2369.93227959214 Delta-E= -0.000000001003 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93227959214 IErMin= 8 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-11 BMatP= 8.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-03 0.213D-02 0.113D-01 0.102D-01 0.669D-01 0.181D+00 Coeff-Com: 0.282D+00 0.447D+00 Coeff: -0.489D-03 0.213D-02 0.113D-01 0.102D-01 0.669D-01 0.181D+00 Coeff: 0.282D+00 0.447D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.77D-06 DE=-1.00D-09 OVMax= 5.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.82D-09 CP: 1.00D+00 9.90D-01 8.78D-01 4.35D-01 8.43D-01 CP: 7.31D-01 6.55D-01 6.85D-01 E= -2369.93227959215 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93227959215 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 9.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.734D-03 0.412D-02 0.424D-02 0.312D-01 0.915D-01 Coeff-Com: 0.164D+00 0.352D+00 0.353D+00 Coeff: -0.208D-03 0.734D-03 0.412D-02 0.424D-02 0.312D-01 0.915D-01 Coeff: 0.164D+00 0.352D+00 0.353D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.38D-09 MaxDP=8.86D-07 DE=-1.64D-11 OVMax= 3.43D-06 SCF Done: E(RB97D) = -2369.93227959 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0032 KE= 2.362486745392D+03 PE=-1.603906944607D+04 EE= 6.066884518391D+03 Leave Link 502 at Mon Jul 4 17:33:07 2016, MaxMem= 2147483648 cpu: 1994.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 17:33:08 2016, MaxMem= 2147483648 cpu: 8.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 17:33:08 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 17:34:08 2016, MaxMem= 2147483648 cpu: 460.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-4.01650280D-04 8.54050638D-01 3.53095687D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000037289 0.000054840 0.000047630 2 15 0.000031353 0.000037518 -0.000092146 3 6 0.000021363 -0.000091545 -0.000073890 4 6 0.000008157 0.000052830 0.000029579 5 6 -0.000023311 0.000004489 -0.000000330 6 1 0.000004835 -0.000008905 -0.000005332 7 6 -0.000014486 -0.000012206 -0.000011928 8 6 0.000002659 0.000018691 0.000005385 9 1 -0.000001351 0.000001696 0.000004110 10 6 -0.000018752 0.000003680 -0.000015453 11 6 0.000003976 -0.000033855 -0.000008712 12 1 -0.000000846 0.000009422 0.000000703 13 6 -0.000015350 -0.000017591 -0.000003315 14 1 0.000006437 0.000001709 -0.000004517 15 6 -0.000005061 -0.000000203 0.000006975 16 1 -0.000004484 0.000004394 -0.000005098 17 6 -0.000014765 0.000001284 -0.000132501 18 6 0.000057715 -0.000012789 0.000103043 19 6 -0.000019741 0.000013685 -0.000010948 20 1 -0.000007800 -0.000001016 -0.000008485 21 6 -0.000022421 0.000019438 -0.000024113 22 6 0.000007539 -0.000010081 -0.000013866 23 1 0.000015366 0.000000450 0.000011594 24 6 -0.000006343 -0.000016579 0.000034637 25 6 0.000024130 -0.000042228 -0.000013934 26 1 -0.000018480 -0.000005481 0.000008833 27 6 0.000028535 0.000027460 0.000018238 28 1 -0.000007191 -0.000006378 -0.000007462 29 6 0.000009143 0.000024578 0.000017069 30 1 0.000006064 -0.000011496 0.000013551 31 6 -0.000023100 -0.000043336 0.000064834 32 6 0.000014826 0.000023315 -0.000019198 33 6 -0.000004422 -0.000003130 0.000005960 34 1 -0.000004750 -0.000006814 0.000008448 35 6 0.000022811 0.000001181 -0.000017113 36 6 0.000009284 0.000011093 0.000006752 37 1 0.000000904 0.000000658 -0.000002411 38 6 -0.000000094 0.000004761 0.000025332 39 6 0.000004181 -0.000034285 0.000023330 40 1 0.000006347 -0.000002264 0.000000424 41 6 0.000019310 -0.000010195 0.000001012 42 1 -0.000011473 -0.000001408 0.000018361 43 6 0.000002881 -0.000002011 -0.000006802 44 1 0.000003683 0.000003052 0.000002769 45 6 0.000015149 0.000049401 0.000117355 46 6 -0.000066644 -0.000047069 -0.000093554 47 6 0.000013686 0.000026242 0.000020437 48 1 0.000007803 0.000000020 0.000005005 49 6 0.000014818 0.000023606 0.000024241 50 6 0.000001882 -0.000004310 0.000010017 51 1 -0.000015162 -0.000002876 -0.000010847 52 6 0.000002362 -0.000031575 -0.000021930 53 6 -0.000008735 -0.000026835 0.000024047 54 1 0.000013950 -0.000009844 -0.000001939 55 6 -0.000023258 0.000021732 -0.000028065 56 1 0.000010403 -0.000008026 -0.000001032 57 6 -0.000005547 0.000022555 -0.000021568 58 1 -0.000006414 -0.000020035 0.000000605 59 14 -0.000007492 0.000017322 -0.000004433 60 1 -0.000004469 -0.000007527 -0.000000960 61 1 0.000007862 -0.000000608 0.000008025 62 1 0.000002789 -0.000002386 -0.000001531 63 1 -0.000008115 0.000007505 -0.000002038 64 1 -0.000000588 0.000007393 0.000014650 65 1 -0.000006828 0.000008168 -0.000000104 66 1 -0.000003108 0.000006516 -0.000005390 67 1 -0.000002389 0.000004380 0.000004312 68 1 -0.000008098 0.000010811 0.000000168 69 1 -0.000000685 -0.000002511 -0.000001913 70 1 0.000005467 -0.000008527 0.000003974 71 1 -0.000010743 -0.000001010 0.000002852 72 1 0.000001208 0.000005350 -0.000007921 73 1 0.000002759 -0.000008997 -0.000002708 74 1 0.000010740 0.000007131 -0.000004418 75 1 0.000002473 -0.000008486 -0.000002332 76 1 0.000001862 0.000004214 0.000005986 77 1 -0.000006185 -0.000000850 0.000006971 78 1 0.000004847 0.000006569 0.000005473 79 1 0.000004691 0.000003939 -0.000005127 80 1 -0.000003668 -0.000003256 0.000002491 81 1 0.000007000 0.000005189 0.000000368 82 1 0.000005404 0.000005364 -0.000011357 83 1 0.000000983 0.000004890 -0.000008822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132501 RMS 0.000023684 Leave Link 716 at Mon Jul 4 17:34:08 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000109576 RMS 0.000017737 Search for a local minimum. Step number 43 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17737D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -8.60D-07 DEPred=-5.39D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 6.24D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 ITU= 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00009 0.00050 0.00278 0.00448 0.00467 Eigenvalues --- 0.00475 0.00478 0.00504 0.00512 0.00512 Eigenvalues --- 0.00523 0.00549 0.00908 0.01144 0.01250 Eigenvalues --- 0.01260 0.01294 0.01311 0.01350 0.01374 Eigenvalues --- 0.01380 0.01413 0.01419 0.01443 0.01459 Eigenvalues --- 0.01491 0.01524 0.01564 0.01659 0.01810 Eigenvalues --- 0.01846 0.01935 0.01942 0.01980 0.02010 Eigenvalues --- 0.02037 0.02038 0.02040 0.02048 0.02049 Eigenvalues --- 0.02052 0.02058 0.02065 0.02084 0.02098 Eigenvalues --- 0.02139 0.02225 0.02354 0.02787 0.02944 Eigenvalues --- 0.03146 0.03541 0.03871 0.06207 0.06939 Eigenvalues --- 0.06971 0.07004 0.07008 0.07019 0.07026 Eigenvalues --- 0.07047 0.07053 0.07059 0.07068 0.07084 Eigenvalues --- 0.07087 0.07095 0.07097 0.07111 0.07120 Eigenvalues --- 0.07121 0.07138 0.07148 0.07156 0.07163 Eigenvalues --- 0.07183 0.07215 0.07609 0.13125 0.14312 Eigenvalues --- 0.15541 0.15779 0.15810 0.15932 0.15981 Eigenvalues --- 0.15986 0.15994 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16009 0.16018 0.16030 0.16037 0.16045 Eigenvalues --- 0.16056 0.16088 0.16095 0.16133 0.16199 Eigenvalues --- 0.16221 0.16453 0.17369 0.18541 0.19535 Eigenvalues --- 0.20165 0.20680 0.21596 0.22949 0.23461 Eigenvalues --- 0.23469 0.23474 0.23497 0.23510 0.23520 Eigenvalues --- 0.23694 0.23906 0.23973 0.24054 0.24360 Eigenvalues --- 0.24591 0.24684 0.24870 0.24899 0.24982 Eigenvalues --- 0.24987 0.24995 0.25003 0.25014 0.25020 Eigenvalues --- 0.25051 0.25233 0.26540 0.27964 0.28284 Eigenvalues --- 0.29034 0.29387 0.29766 0.30063 0.30107 Eigenvalues --- 0.30248 0.30284 0.30295 0.30361 0.30393 Eigenvalues --- 0.30477 0.30733 0.31124 0.31655 0.31860 Eigenvalues --- 0.33165 0.33212 0.33242 0.33257 0.33304 Eigenvalues --- 0.33319 0.33346 0.33351 0.33369 0.33405 Eigenvalues --- 0.33414 0.33417 0.33421 0.33423 0.33435 Eigenvalues --- 0.33450 0.33453 0.33459 0.33468 0.33482 Eigenvalues --- 0.33491 0.33499 0.33522 0.33524 0.33534 Eigenvalues --- 0.33554 0.33610 0.33626 0.33641 0.33737 Eigenvalues --- 0.33775 0.33967 0.33974 0.34162 0.34295 Eigenvalues --- 0.34464 0.34491 0.34533 0.34542 0.34554 Eigenvalues --- 0.34664 0.34733 0.35347 0.35655 0.37607 Eigenvalues --- 0.38986 0.39348 0.40110 0.40712 0.41273 Eigenvalues --- 0.42248 0.42402 0.42804 0.43039 0.44081 Eigenvalues --- 0.44198 0.44460 0.44506 0.44695 0.44868 Eigenvalues --- 0.45088 0.45135 0.45174 0.45247 0.45508 Eigenvalues --- 0.45563 0.47577 0.48797 0.50662 0.61680 Eigenvalues --- 0.66077 0.84182 2.59992 Eigenvalue 1 is 9.00D-05 Eigenvector: D131 D134 D133 D132 D136 1 0.34279 0.33853 0.33494 0.33137 0.33068 D135 D50 D47 D51 D52 1 0.32711 -0.23385 -0.23070 -0.22885 -0.22670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.14989873D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.61D-07 SmlDif= 1.00D-05 RMS Error= 0.5514545173D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.76172 -0.35729 -0.62286 0.11864 0.09979 Iteration 1 RMS(Cart)= 0.00621956 RMS(Int)= 0.00008053 Iteration 2 RMS(Cart)= 0.00008342 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 5.03D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46540 0.00004 -0.00005 0.00002 -0.00003 3.46537 R2 3.46486 -0.00002 0.00007 -0.00003 0.00004 3.46490 R3 4.17120 0.00001 0.00001 0.00005 0.00006 4.17126 R4 3.46531 0.00005 -0.00009 0.00007 -0.00002 3.46529 R5 3.46480 -0.00002 0.00004 -0.00006 -0.00002 3.46478 R6 4.17127 0.00001 -0.00006 -0.00001 -0.00008 4.17119 R7 2.68429 -0.00004 -0.00008 -0.00013 -0.00021 2.68408 R8 2.68810 0.00003 0.00009 0.00008 0.00017 2.68827 R9 2.64667 0.00003 0.00014 0.00008 0.00021 2.64689 R10 2.85873 0.00001 0.00003 0.00003 0.00005 2.85878 R11 2.06092 0.00001 -0.00001 -0.00000 -0.00002 2.06090 R12 2.64077 0.00001 -0.00014 -0.00006 -0.00020 2.64057 R13 2.64069 0.00002 0.00013 0.00008 0.00021 2.64089 R14 2.85591 0.00001 -0.00003 0.00002 -0.00001 2.85590 R15 2.06091 0.00001 0.00001 0.00001 0.00001 2.06093 R16 2.64468 0.00000 -0.00014 -0.00006 -0.00020 2.64448 R17 2.86151 0.00002 -0.00002 0.00004 0.00002 2.86153 R18 2.07436 0.00000 -0.00004 0.00000 -0.00004 2.07432 R19 2.07562 0.00000 0.00001 -0.00000 0.00000 2.07562 R20 2.07369 -0.00000 0.00001 -0.00000 0.00001 2.07370 R21 2.08025 -0.00000 0.00002 -0.00000 0.00002 2.08027 R22 2.07477 0.00000 -0.00009 -0.00004 -0.00013 2.07464 R23 2.07398 0.00000 0.00006 0.00002 0.00008 2.07406 R24 2.07572 0.00000 -0.00004 -0.00000 -0.00004 2.07568 R25 2.07251 0.00000 -0.00001 0.00000 -0.00001 2.07250 R26 2.07692 0.00001 0.00002 0.00000 0.00003 2.07695 R27 2.68343 -0.00010 0.00005 -0.00006 -0.00001 2.68342 R28 2.68096 0.00004 -0.00001 0.00003 0.00002 2.68097 R29 2.64395 0.00004 -0.00002 0.00002 -0.00000 2.64395 R30 2.85725 0.00003 -0.00004 0.00007 0.00003 2.85728 R31 2.06170 0.00001 -0.00000 0.00000 -0.00000 2.06170 R32 2.64140 0.00003 0.00002 0.00001 0.00003 2.64143 R33 2.63781 0.00002 -0.00003 0.00000 -0.00003 2.63778 R34 2.85436 0.00001 -0.00002 0.00002 0.00001 2.85437 R35 2.05890 0.00002 -0.00000 0.00000 0.00000 2.05890 R36 2.64160 0.00000 0.00002 -0.00001 0.00001 2.64161 R37 2.85397 0.00002 0.00001 0.00004 0.00005 2.85402 R38 2.07453 0.00002 0.00001 0.00000 0.00001 2.07454 R39 2.07294 0.00001 -0.00000 0.00000 -0.00000 2.07294 R40 2.06892 0.00001 -0.00003 0.00001 -0.00001 2.06890 R41 2.07635 0.00001 -0.00003 0.00001 -0.00001 2.07634 R42 2.07313 0.00000 0.00001 -0.00001 0.00001 2.07313 R43 2.07786 -0.00001 0.00001 -0.00003 -0.00001 2.07784 R44 2.06917 0.00001 0.00001 0.00001 0.00003 2.06920 R45 2.07193 0.00001 0.00001 -0.00000 0.00001 2.07194 R46 2.07807 -0.00000 -0.00003 0.00001 -0.00002 2.07805 R47 2.68309 0.00001 0.00019 0.00008 0.00027 2.68335 R48 2.68927 0.00001 -0.00021 -0.00006 -0.00027 2.68900 R49 2.64783 0.00002 -0.00015 -0.00007 -0.00022 2.64761 R50 2.85880 0.00001 0.00004 0.00003 0.00006 2.85886 R51 2.06082 0.00001 0.00001 0.00001 0.00002 2.06085 R52 2.63961 0.00002 0.00015 0.00008 0.00023 2.63984 R53 2.64189 -0.00000 -0.00017 -0.00008 -0.00025 2.64165 R54 2.85589 0.00001 -0.00003 0.00002 -0.00001 2.85588 R55 2.06103 0.00000 -0.00002 -0.00001 -0.00003 2.06100 R56 2.64357 0.00001 0.00015 0.00007 0.00021 2.64379 R57 2.86154 0.00002 -0.00004 0.00003 -0.00001 2.86152 R58 2.07434 -0.00001 -0.00003 -0.00002 -0.00005 2.07430 R59 2.07563 -0.00000 0.00000 -0.00001 -0.00001 2.07563 R60 2.07372 0.00000 0.00001 -0.00000 0.00000 2.07372 R61 2.08027 -0.00000 0.00005 -0.00000 0.00004 2.08031 R62 2.07404 0.00001 0.00009 0.00005 0.00014 2.07417 R63 2.07461 0.00000 -0.00013 -0.00005 -0.00018 2.07442 R64 2.07570 0.00000 -0.00002 -0.00000 -0.00003 2.07568 R65 2.07251 0.00000 -0.00001 0.00000 -0.00001 2.07250 R66 2.07692 0.00001 0.00002 0.00001 0.00003 2.07695 R67 2.68343 -0.00009 0.00004 -0.00008 -0.00004 2.68339 R68 2.68101 0.00002 -0.00003 -0.00001 -0.00003 2.68098 R69 2.64395 0.00004 -0.00002 0.00003 0.00001 2.64396 R70 2.85726 0.00004 -0.00003 0.00006 0.00003 2.85728 R71 2.06172 0.00001 -0.00000 -0.00000 -0.00000 2.06172 R72 2.64140 0.00003 0.00002 0.00001 0.00003 2.64143 R73 2.63781 0.00002 -0.00002 0.00001 -0.00001 2.63780 R74 2.85438 0.00001 -0.00002 0.00003 0.00001 2.85439 R75 2.05891 0.00002 -0.00000 0.00000 0.00000 2.05891 R76 2.64159 0.00000 0.00001 -0.00000 0.00001 2.64160 R77 2.85399 0.00002 -0.00000 0.00003 0.00003 2.85402 R78 2.07455 0.00002 0.00002 0.00001 0.00002 2.07458 R79 2.07296 0.00001 -0.00000 -0.00000 -0.00000 2.07295 R80 2.06885 0.00001 -0.00003 0.00000 -0.00003 2.06882 R81 2.07786 -0.00001 0.00001 -0.00003 -0.00001 2.07785 R82 2.07313 0.00000 0.00002 -0.00001 0.00001 2.07313 R83 2.07636 0.00001 -0.00002 0.00001 -0.00001 2.07635 R84 2.06914 0.00002 0.00000 0.00001 0.00002 2.06916 R85 2.07194 0.00000 0.00001 -0.00001 0.00000 2.07194 R86 2.07806 0.00001 -0.00002 0.00001 -0.00001 2.07804 A1 1.89056 0.00003 0.00021 0.00012 0.00033 1.89088 A2 2.02997 -0.00000 -0.00026 -0.00018 -0.00044 2.02952 A3 2.23681 -0.00004 0.00001 -0.00018 -0.00017 2.23664 A4 1.89105 0.00003 0.00023 0.00008 0.00031 1.89137 A5 2.02880 0.00003 -0.00023 -0.00003 -0.00025 2.02854 A6 2.23747 -0.00007 0.00025 -0.00018 0.00007 2.23754 A7 2.16600 0.00004 -0.00000 0.00003 0.00003 2.16603 A8 2.03604 -0.00003 0.00001 -0.00002 -0.00000 2.03604 A9 2.08082 -0.00001 0.00001 -0.00002 -0.00001 2.08081 A10 2.07690 0.00001 -0.00005 0.00001 -0.00004 2.07686 A11 2.15927 -0.00001 0.00021 0.00000 0.00021 2.15948 A12 2.04673 0.00001 -0.00016 -0.00001 -0.00017 2.04656 A13 2.06803 -0.00001 0.00003 -0.00001 0.00002 2.06806 A14 2.13782 0.00001 0.00003 0.00002 0.00005 2.13787 A15 2.07720 -0.00000 -0.00006 -0.00001 -0.00007 2.07713 A16 2.05617 -0.00001 0.00000 -0.00001 -0.00001 2.05615 A17 2.11212 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0.00686 D157 -0.00916 0.00000 0.00010 -0.00004 0.00007 -0.00909 D158 -3.13899 0.00000 0.00018 -0.00010 0.00008 -3.13891 D159 1.37564 -0.00000 -0.00016 -0.00008 -0.00024 1.37540 D160 -2.80869 -0.00000 -0.00020 -0.00009 -0.00029 -2.80897 D161 -0.70209 -0.00000 -0.00022 -0.00010 -0.00032 -0.70240 D162 -1.76159 -0.00000 -0.00020 -0.00002 -0.00022 -1.76181 D163 0.33726 -0.00000 -0.00023 -0.00003 -0.00026 0.33700 D164 2.44386 -0.00000 -0.00025 -0.00004 -0.00029 2.44357 D165 -0.00369 -0.00000 -0.00009 -0.00000 -0.00009 -0.00379 D166 3.11854 0.00000 -0.00027 0.00015 -0.00012 3.11842 D167 -3.13344 -0.00000 -0.00001 -0.00007 -0.00008 -3.13352 D168 -0.01120 -0.00000 -0.00019 0.00009 -0.00010 -0.01130 D169 3.13256 0.00000 0.00007 -0.00006 0.00001 3.13256 D170 -0.00634 -0.00000 0.00001 -0.00005 -0.00004 -0.00638 D171 0.01050 -0.00000 0.00025 -0.00022 0.00003 0.01053 D172 -3.12840 -0.00001 0.00020 -0.00021 -0.00001 -3.12841 D173 -1.23214 0.00000 -0.00283 0.00207 -0.00076 -1.23290 D174 2.95810 0.00000 -0.00276 0.00202 -0.00074 2.95736 D175 0.84884 -0.00000 -0.00283 0.00208 -0.00076 0.84808 D176 1.88941 0.00001 -0.00302 0.00223 -0.00079 1.88862 D177 -0.20353 0.00000 -0.00294 0.00218 -0.00076 -0.20429 D178 -2.31280 0.00000 -0.00302 0.00224 -0.00078 -2.31358 D179 0.01290 0.00001 0.00000 0.00015 0.00015 0.01305 D180 -3.10799 0.00001 -0.00008 0.00020 0.00013 -3.10787 D181 -3.12601 0.00000 -0.00005 0.00016 0.00011 -3.12591 D182 0.03628 0.00001 -0.00013 0.00021 0.00008 0.03636 D183 0.99088 -0.00000 -0.00008 0.00020 0.00013 0.99101 D184 3.09162 0.00001 -0.00008 0.00024 0.00016 3.09178 D185 -1.08078 0.00000 -0.00001 0.00019 0.00017 -1.08060 D186 -2.17198 -0.00001 0.00001 0.00015 0.00016 -2.17183 D187 -0.07125 0.00000 0.00000 0.00018 0.00019 -0.07106 D188 2.03954 -0.00000 0.00007 0.00013 0.00020 2.03974 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.050332 0.001800 NO RMS Displacement 0.006219 0.001200 NO Predicted change in Energy=-6.765390D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 17:34:10 2016, MaxMem= 2147483648 cpu: 17.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.79D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660500 -0.895782 -0.517773 2 15 0 -1.660963 -0.893776 0.518169 3 6 0 3.353346 -1.525307 -0.200328 4 6 0 3.706448 -2.334696 0.912153 5 6 0 5.039973 -2.735247 1.064324 6 1 0 5.304173 -3.346800 1.927787 7 6 0 6.042560 -2.363951 0.164607 8 6 0 5.680848 -1.558464 -0.918613 9 1 0 6.445520 -1.249232 -1.632092 10 6 0 4.362383 -1.137308 -1.124994 11 6 0 2.725675 -2.772158 1.977648 12 1 0 2.029409 -1.965920 2.242409 13 6 0 7.466228 -2.837683 0.345445 14 1 0 7.615589 -3.818812 -0.130899 15 6 0 4.071634 -0.266685 -2.329342 16 1 0 3.804280 0.756416 -2.032224 17 6 0 1.698703 0.934950 -0.423708 18 6 0 2.458203 1.637685 0.548786 19 6 0 2.471562 3.036238 0.511341 20 1 0 3.053222 3.570008 1.264373 21 6 0 1.758622 3.766890 -0.443474 22 6 0 1.015399 3.058491 -1.389093 23 1 0 0.444461 3.605658 -2.138562 24 6 0 0.975942 1.661256 -1.404947 25 6 0 3.264767 0.952545 1.628697 26 1 0 4.217732 0.573339 1.237266 27 6 0 1.778301 5.277139 -0.427072 28 1 0 2.804715 5.659445 -0.340044 29 6 0 0.182640 0.969837 -2.488257 30 1 0 -0.560844 0.289689 -2.059779 31 6 0 -3.353346 -1.523900 0.199693 32 6 0 -3.704924 -2.333955 -0.912296 33 6 0 -5.038063 -2.737278 -1.064064 34 1 0 -5.301303 -3.349999 -1.926957 35 6 0 -6.041089 -2.367444 -0.164838 36 6 0 -5.680914 -1.559964 0.917923 37 1 0 -6.446042 -1.251337 1.631230 38 6 0 -4.363503 -1.136599 1.124025 39 6 0 -2.724013 -2.769834 -1.978373 40 1 0 -2.027239 -1.963486 -2.241413 41 6 0 -7.464092 -2.844103 -0.343103 42 1 0 -7.632808 -3.784603 0.203590 43 6 0 -4.073948 -0.264497 2.327586 44 1 0 -3.806453 0.758259 2.029427 45 6 0 -1.698727 0.936866 0.423436 46 6 0 -2.458199 1.639426 -0.549181 47 6 0 -2.472041 3.037974 -0.511613 48 1 0 -3.053826 3.571594 -1.264665 49 6 0 -1.759313 3.768806 0.443224 50 6 0 -1.015705 3.060556 1.388668 51 1 0 -0.444803 3.607836 2.138088 52 6 0 -0.976037 1.663334 1.404612 53 6 0 -3.264282 0.954126 -1.629350 54 1 0 -4.217623 0.575399 -1.238314 55 6 0 -1.779818 5.279059 0.427170 56 1 0 -1.214227 5.668655 -0.431510 57 6 0 -0.182693 0.972121 2.488022 58 1 0 0.560775 0.291850 2.059763 59 14 0 -0.000598 -2.253427 0.001736 60 1 0 -1.331590 5.692033 1.339351 61 1 0 -2.806652 5.660756 0.342379 62 1 0 -4.950834 -0.216051 2.984483 63 1 0 -3.223633 -0.658017 2.902104 64 1 0 -7.689704 -3.032658 -1.400593 65 1 0 -8.181246 -2.107454 0.041693 66 1 0 -2.109297 -3.614857 -1.640016 67 1 0 -3.260600 -3.083623 -2.882711 68 1 0 -0.340569 1.704621 -3.111543 69 1 0 0.841363 0.363233 -3.126505 70 1 0 1.331650 5.690096 -1.340034 71 1 0 1.210651 5.666088 0.430539 72 1 0 3.480609 1.656368 2.441933 73 1 0 2.732338 0.091033 2.044552 74 1 0 0.340531 1.707039 3.111143 75 1 0 -0.841476 0.365695 3.126372 76 1 0 -3.479459 1.657778 -2.442920 77 1 0 -2.731928 0.092332 -2.044605 78 1 0 2.110327 -3.616056 1.637643 79 1 0 3.262247 -3.088076 2.881237 80 1 0 4.947936 -0.218896 -2.987067 81 1 0 3.220864 -0.661042 -2.902612 82 1 0 7.715259 -2.948519 1.408921 83 1 0 8.178678 -2.137807 -0.109734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243272 0.0644466 0.0495722 Leave Link 202 at Mon Jul 4 17:34:11 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9134525002 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977751415 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7156773587 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 17:34:11 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.35D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0860027454 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 17:38:05 2016, MaxMem= 2147483648 cpu: 1841.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 17:38:05 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000013 -0.000022 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58336563227 Leave Link 401 at Mon Jul 4 17:38:22 2016, MaxMem= 2147483648 cpu: 134.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93182272103 DIIS: error= 4.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93182272103 IErMin= 1 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=2.93D-03 OVMax= 3.85D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.80D-05 CP: 1.00D+00 E= -2369.93209267125 Delta-E= -0.000269950218 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93209267125 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-07 BMatP= 1.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.100D+01 Coeff: -0.217D-02 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=4.00D-04 DE=-2.70D-04 OVMax= 1.55D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93226365870 Delta-E= -0.000170987453 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93226365870 IErMin= 1 ErrMin= 6.21D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=4.00D-04 DE=-1.71D-04 OVMax= 3.95D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 E= -2369.93222533042 Delta-E= 0.000038328276 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93226365870 IErMin= 1 ErrMin= 6.21D-05 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 1.27D-05 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: 0.684D+00 0.316D+00 Coeff-En: 0.767D+00 0.233D+00 Coeff: 0.733D+00 0.267D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=9.53D-04 DE= 3.83D-05 OVMax= 3.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.07D-06 CP: 1.00D+00 9.55D-01 E= -2369.93227881213 Delta-E= -0.000053481705 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227881213 IErMin= 3 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-01 0.147D+00 0.818D+00 Coeff: 0.349D-01 0.147D+00 0.818D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.81D-04 DE=-5.35D-05 OVMax= 5.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 9.82D-01 9.60D-01 E= -2369.93227839795 Delta-E= 0.000000414184 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.93227881213 IErMin= 4 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.963D-01 0.625D+00 0.291D+00 Coeff: -0.125D-01 0.963D-01 0.625D+00 0.291D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.49D-04 DE= 4.14D-07 OVMax= 6.74D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 9.86D-01 9.13D-01 3.77D-01 E= -2369.93228044496 Delta-E= -0.000002047010 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228044496 IErMin= 5 ErrMin= 6.16D-06 ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.520D-01 0.345D+00 0.189D+00 0.425D+00 Coeff: -0.105D-01 0.520D-01 0.345D+00 0.189D+00 0.425D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=1.76D-05 DE=-2.05D-06 OVMax= 7.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 9.86D-01 9.13D-01 4.14D-01 8.37D-01 E= -2369.93228049009 Delta-E= -0.000000045131 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228049009 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-02 0.166D-01 0.113D+00 0.722D-01 0.280D+00 0.522D+00 Coeff: -0.390D-02 0.166D-01 0.113D+00 0.722D-01 0.280D+00 0.522D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=9.05D-06 DE=-4.51D-08 OVMax= 2.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 9.86D-01 9.16D-01 4.19D-01 8.38D-01 CP: 7.40D-01 E= -2369.93228049453 Delta-E= -0.000000004448 Rises=F Damp=F DIIS: error= 8.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228049453 IErMin= 7 ErrMin= 8.42D-07 ErrMax= 8.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.541D-02 0.379D-01 0.277D-01 0.145D+00 0.358D+00 Coeff-Com: 0.428D+00 Coeff: -0.140D-02 0.541D-02 0.379D-01 0.277D-01 0.145D+00 0.358D+00 Coeff: 0.428D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=3.47D-06 DE=-4.45D-09 OVMax= 1.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 9.87D-01 9.14D-01 4.16D-01 8.46D-01 CP: 7.39D-01 6.31D-01 E= -2369.93228049551 Delta-E= -0.000000000977 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93228049551 IErMin= 8 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-11 BMatP= 8.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-03 0.135D-02 0.100D-01 0.875D-02 0.576D-01 0.165D+00 Coeff-Com: 0.280D+00 0.478D+00 Coeff: -0.429D-03 0.135D-02 0.100D-01 0.875D-02 0.576D-01 0.165D+00 Coeff: 0.280D+00 0.478D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.92D-09 MaxDP=6.65D-07 DE=-9.77D-10 OVMax= 2.65D-06 SCF Done: E(RB97D) = -2369.93228050 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0032 KE= 2.362486769022D+03 PE=-1.603896955457D+04 EE= 6.066834827696D+03 Leave Link 502 at Mon Jul 4 17:42:38 2016, MaxMem= 2147483648 cpu: 2018.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 17:42:39 2016, MaxMem= 2147483648 cpu: 8.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 17:42:40 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 17:43:46 2016, MaxMem= 2147483648 cpu: 524.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.86878480D-04 8.52866030D-01 2.27207499D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000017754 0.000054044 0.000041887 2 15 0.000011277 0.000028816 -0.000066533 3 6 0.000022315 -0.000091664 -0.000068448 4 6 0.000001947 0.000041888 0.000022880 5 6 -0.000016445 0.000003670 -0.000002277 6 1 0.000005957 -0.000011725 -0.000005470 7 6 -0.000016091 -0.000006523 -0.000004806 8 6 -0.000001657 0.000026616 -0.000002259 9 1 -0.000001139 -0.000000626 0.000007299 10 6 -0.000009132 0.000015151 -0.000012064 11 6 -0.000003682 -0.000034886 -0.000005572 12 1 0.000000069 0.000014910 -0.000001634 13 6 -0.000010326 -0.000018363 -0.000000277 14 1 0.000006905 -0.000001022 -0.000006558 15 6 -0.000007593 -0.000014064 0.000017690 16 1 -0.000009134 0.000009325 -0.000009631 17 6 -0.000035317 -0.000002591 -0.000127186 18 6 0.000053488 -0.000015474 0.000099082 19 6 -0.000014264 0.000022357 -0.000008406 20 1 -0.000007739 -0.000003745 -0.000009733 21 6 -0.000032323 0.000014659 -0.000043897 22 6 0.000012584 -0.000019094 -0.000007970 23 1 0.000012938 0.000003595 0.000009747 24 6 0.000004464 -0.000021169 0.000044748 25 6 0.000020584 -0.000032199 -0.000017903 26 1 -0.000014698 -0.000003445 0.000008860 27 6 0.000027405 0.000022193 0.000023627 28 1 -0.000007592 -0.000003683 -0.000008139 29 6 0.000013579 0.000025763 0.000000296 30 1 -0.000002815 -0.000011112 0.000012318 31 6 -0.000022558 -0.000052548 0.000072756 32 6 0.000017617 0.000019530 -0.000016996 33 6 -0.000003335 0.000003570 0.000007092 34 1 -0.000006182 -0.000010010 0.000008538 35 6 0.000023270 -0.000003963 -0.000021539 36 6 0.000014262 0.000021395 0.000007259 37 1 0.000000523 -0.000003998 -0.000005258 38 6 -0.000008717 0.000012618 0.000015646 39 6 0.000003112 -0.000029402 0.000015203 40 1 0.000001426 0.000006153 -0.000004691 41 6 0.000014863 -0.000017739 -0.000002199 42 1 -0.000010312 0.000002859 0.000020546 43 6 0.000006118 -0.000015129 -0.000014299 44 1 0.000008305 0.000010205 0.000003956 45 6 0.000034825 0.000035487 0.000121257 46 6 -0.000059870 -0.000038958 -0.000079773 47 6 0.000007113 0.000029950 0.000014791 48 1 0.000007065 -0.000002035 0.000007190 49 6 0.000023216 0.000020458 0.000040360 50 6 -0.000003668 -0.000012772 0.000008071 51 1 -0.000011999 0.000001063 -0.000010133 52 6 -0.000013304 -0.000033966 -0.000034236 53 6 0.000010032 -0.000013467 0.000013907 54 1 0.000006889 -0.000008465 0.000000322 55 6 -0.000022072 0.000015592 -0.000031976 56 1 0.000011635 -0.000004954 0.000001849 57 6 -0.000008861 0.000029154 -0.000013521 58 1 -0.000002126 -0.000016253 -0.000001648 59 14 0.000002914 0.000020126 0.000003853 60 1 -0.000004412 -0.000009481 -0.000001324 61 1 0.000007839 0.000001523 0.000007719 62 1 0.000006093 -0.000003849 -0.000002783 63 1 -0.000005824 0.000009747 -0.000000569 64 1 0.000001301 0.000009753 0.000019069 65 1 -0.000005141 0.000014641 -0.000000897 66 1 -0.000005860 0.000005383 -0.000012108 67 1 -0.000003399 0.000004257 0.000004569 68 1 -0.000007668 0.000009413 -0.000000440 69 1 -0.000003511 -0.000003882 -0.000000230 70 1 0.000005231 -0.000009854 0.000005191 71 1 -0.000012240 0.000000387 -0.000000134 72 1 0.000000625 0.000005733 -0.000009008 73 1 0.000002888 -0.000009402 0.000000609 74 1 0.000010320 0.000006198 -0.000003369 75 1 0.000004404 -0.000009137 -0.000005542 76 1 0.000001565 0.000004706 0.000006716 77 1 -0.000007800 -0.000011083 0.000005710 78 1 0.000005764 0.000007398 0.000008015 79 1 0.000003578 0.000002271 -0.000006184 80 1 -0.000006830 -0.000004240 0.000004548 81 1 0.000004877 0.000009046 -0.000002024 82 1 0.000002860 0.000008977 -0.000015135 83 1 -0.000000652 0.000005395 -0.000008397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127186 RMS 0.000023058 Leave Link 716 at Mon Jul 4 17:43:46 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000090343 RMS 0.000015745 Search for a local minimum. Step number 44 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15745D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 5 7 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -9.03D-07 DEPred=-6.77D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.98D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 1 ITU= 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00006 0.00049 0.00274 0.00452 0.00467 Eigenvalues --- 0.00475 0.00479 0.00504 0.00512 0.00520 Eigenvalues --- 0.00541 0.00548 0.00904 0.01152 0.01250 Eigenvalues --- 0.01262 0.01296 0.01310 0.01350 0.01365 Eigenvalues --- 0.01384 0.01412 0.01419 0.01442 0.01461 Eigenvalues --- 0.01492 0.01524 0.01577 0.01690 0.01788 Eigenvalues --- 0.01813 0.01934 0.01943 0.01977 0.02011 Eigenvalues --- 0.02037 0.02037 0.02040 0.02048 0.02050 Eigenvalues --- 0.02054 0.02059 0.02064 0.02084 0.02100 Eigenvalues --- 0.02138 0.02244 0.02373 0.02772 0.02862 Eigenvalues --- 0.03158 0.03533 0.03839 0.06228 0.06951 Eigenvalues --- 0.06958 0.07006 0.07008 0.07019 0.07027 Eigenvalues --- 0.07047 0.07055 0.07061 0.07076 0.07085 Eigenvalues --- 0.07087 0.07094 0.07096 0.07112 0.07121 Eigenvalues --- 0.07122 0.07138 0.07152 0.07157 0.07169 Eigenvalues --- 0.07181 0.07215 0.07683 0.13145 0.14313 Eigenvalues --- 0.15567 0.15789 0.15809 0.15931 0.15980 Eigenvalues --- 0.15986 0.15995 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16003 0.16006 0.16008 Eigenvalues --- 0.16010 0.16019 0.16029 0.16044 0.16044 Eigenvalues --- 0.16065 0.16093 0.16113 0.16134 0.16213 Eigenvalues --- 0.16252 0.16461 0.17453 0.18674 0.19540 Eigenvalues --- 0.20151 0.20574 0.21645 0.22960 0.23462 Eigenvalues --- 0.23470 0.23475 0.23497 0.23509 0.23527 Eigenvalues --- 0.23706 0.23902 0.23965 0.24054 0.24329 Eigenvalues --- 0.24604 0.24712 0.24871 0.24895 0.24983 Eigenvalues --- 0.24989 0.24995 0.25002 0.25017 0.25056 Eigenvalues --- 0.25136 0.25245 0.27553 0.28072 0.28216 Eigenvalues --- 0.28968 0.29237 0.29404 0.30062 0.30093 Eigenvalues --- 0.30239 0.30251 0.30293 0.30359 0.30391 Eigenvalues --- 0.30454 0.30487 0.31163 0.31382 0.32378 Eigenvalues --- 0.33169 0.33215 0.33241 0.33255 0.33304 Eigenvalues --- 0.33327 0.33349 0.33351 0.33369 0.33405 Eigenvalues --- 0.33414 0.33417 0.33421 0.33424 0.33435 Eigenvalues --- 0.33450 0.33455 0.33460 0.33468 0.33480 Eigenvalues --- 0.33484 0.33499 0.33523 0.33534 0.33546 Eigenvalues --- 0.33579 0.33609 0.33615 0.33663 0.33739 Eigenvalues --- 0.33875 0.33973 0.33991 0.34051 0.34324 Eigenvalues --- 0.34464 0.34490 0.34533 0.34542 0.34554 Eigenvalues --- 0.34669 0.34733 0.35362 0.35501 0.37713 Eigenvalues --- 0.39040 0.39383 0.39885 0.40712 0.41197 Eigenvalues --- 0.42293 0.42402 0.42878 0.43052 0.43926 Eigenvalues --- 0.44194 0.44415 0.44476 0.44698 0.44851 Eigenvalues --- 0.45068 0.45146 0.45176 0.45245 0.45513 Eigenvalues --- 0.45693 0.47464 0.48602 0.49640 0.62241 Eigenvalues --- 0.65551 0.82509 2.61039 Eigenvalue 1 is 6.39D-05 Eigenvector: D131 D134 D133 D136 D132 1 -0.34759 -0.34536 -0.33917 -0.33694 -0.33628 D135 D50 D47 D51 D52 1 -0.33404 0.22810 0.22534 0.22290 0.22131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.95144142D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.86D-07 SmlDif= 1.00D-05 RMS Error= 0.4735329664D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.88606 -0.90762 -0.28794 0.36889 -0.05939 Iteration 1 RMS(Cart)= 0.00620452 RMS(Int)= 0.00008574 Iteration 2 RMS(Cart)= 0.00008874 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 5.42D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46537 0.00004 0.00003 0.00009 0.00012 3.46549 R2 3.46490 -0.00003 0.00002 0.00000 0.00002 3.46492 R3 4.17126 0.00002 0.00007 0.00012 0.00019 4.17146 R4 3.46529 0.00004 0.00004 0.00004 0.00008 3.46537 R5 3.46478 -0.00002 -0.00002 0.00001 -0.00001 3.46477 R6 4.17119 0.00001 -0.00004 0.00007 0.00003 4.17122 R7 2.68408 -0.00003 -0.00016 -0.00009 -0.00026 2.68382 R8 2.68827 0.00005 0.00013 0.00011 0.00023 2.68850 R9 2.64689 0.00002 0.00016 0.00006 0.00023 2.64712 R10 2.85878 0.00000 0.00004 -0.00001 0.00003 2.85881 R11 2.06090 0.00001 -0.00001 -0.00000 -0.00001 2.06089 R12 2.64057 0.00001 -0.00014 -0.00007 -0.00021 2.64036 R13 2.64089 0.00002 0.00015 0.00006 0.00021 2.64111 R14 2.85590 0.00000 -0.00000 -0.00001 -0.00001 2.85589 R15 2.06093 0.00001 0.00001 0.00001 0.00002 2.06095 R16 2.64448 0.00001 -0.00014 -0.00007 -0.00021 2.64427 R17 2.86153 0.00001 0.00003 0.00000 0.00003 2.86156 R18 2.07432 0.00001 -0.00003 -0.00000 -0.00003 2.07429 R19 2.07562 0.00000 -0.00000 -0.00001 -0.00001 2.07561 R20 2.07370 0.00000 0.00000 -0.00001 -0.00000 2.07369 R21 2.08027 -0.00000 0.00001 -0.00001 0.00000 2.08027 R22 2.07464 0.00001 -0.00009 -0.00004 -0.00013 2.07452 R23 2.07406 0.00000 0.00005 0.00002 0.00007 2.07413 R24 2.07568 0.00001 -0.00002 -0.00001 -0.00003 2.07566 R25 2.07250 0.00001 -0.00001 -0.00000 -0.00001 2.07249 R26 2.07695 0.00000 0.00002 -0.00001 0.00001 2.07696 R27 2.68342 -0.00009 -0.00005 -0.00006 -0.00011 2.68331 R28 2.68097 0.00003 0.00002 -0.00003 -0.00001 2.68097 R29 2.64395 0.00003 0.00002 0.00001 0.00003 2.64398 R30 2.85728 0.00002 0.00005 0.00001 0.00007 2.85735 R31 2.06170 0.00001 0.00000 0.00000 0.00001 2.06171 R32 2.64143 0.00001 0.00003 0.00000 0.00003 2.64146 R33 2.63778 0.00003 -0.00001 0.00002 0.00001 2.63779 R34 2.85437 0.00001 0.00001 0.00000 0.00002 2.85438 R35 2.05890 0.00002 0.00001 0.00001 0.00002 2.05892 R36 2.64161 0.00000 0.00001 0.00001 0.00001 2.64162 R37 2.85402 0.00001 0.00005 0.00000 0.00005 2.85407 R38 2.07454 0.00002 0.00001 0.00000 0.00001 2.07455 R39 2.07294 0.00001 0.00000 -0.00000 -0.00000 2.07294 R40 2.06890 0.00001 -0.00001 -0.00001 -0.00002 2.06888 R41 2.07634 0.00001 -0.00001 0.00000 -0.00000 2.07634 R42 2.07313 0.00000 0.00000 -0.00002 -0.00001 2.07312 R43 2.07784 -0.00001 -0.00002 -0.00000 -0.00002 2.07782 R44 2.06920 0.00000 0.00002 -0.00001 0.00002 2.06921 R45 2.07194 0.00000 0.00000 -0.00001 -0.00001 2.07193 R46 2.07805 0.00000 -0.00001 -0.00000 -0.00001 2.07804 R47 2.68335 -0.00001 0.00018 0.00002 0.00020 2.68355 R48 2.68900 0.00003 -0.00017 -0.00009 -0.00026 2.68874 R49 2.64761 0.00001 -0.00015 -0.00007 -0.00022 2.64739 R50 2.85886 -0.00000 0.00005 -0.00002 0.00002 2.85889 R51 2.06085 0.00001 0.00002 0.00001 0.00003 2.06087 R52 2.63984 0.00002 0.00017 0.00009 0.00026 2.64010 R53 2.64165 0.00000 -0.00018 -0.00008 -0.00026 2.64139 R54 2.85588 0.00000 -0.00000 -0.00001 -0.00001 2.85586 R55 2.06100 0.00001 -0.00002 -0.00001 -0.00003 2.06097 R56 2.64379 0.00001 0.00015 0.00008 0.00023 2.64402 R57 2.86152 0.00002 0.00001 0.00001 0.00001 2.86154 R58 2.07430 0.00000 -0.00003 0.00001 -0.00002 2.07428 R59 2.07563 0.00000 -0.00001 -0.00001 -0.00002 2.07561 R60 2.07372 0.00000 -0.00000 -0.00001 -0.00001 2.07371 R61 2.08031 -0.00001 0.00002 -0.00003 -0.00000 2.08031 R62 2.07417 0.00001 0.00010 0.00006 0.00017 2.07434 R63 2.07442 0.00001 -0.00013 -0.00005 -0.00018 2.07425 R64 2.07568 0.00001 -0.00002 0.00001 -0.00001 2.07567 R65 2.07250 0.00001 -0.00001 -0.00000 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D121 -1.78559 -0.00001 0.00052 -0.00055 -0.00004 -1.78562 D122 0.30671 0.00000 0.00050 -0.00048 0.00002 0.30673 D123 0.00423 -0.00001 0.00026 0.00001 0.00027 0.00450 D124 -3.11924 -0.00001 0.00048 -0.00027 0.00021 -3.11902 D125 -3.11995 -0.00001 0.00026 0.00006 0.00033 -3.11962 D126 0.03977 -0.00001 0.00048 -0.00021 0.00027 0.04004 D127 3.13455 0.00001 -0.00026 -0.00004 -0.00030 3.13425 D128 -0.01295 0.00001 -0.00012 0.00006 -0.00006 -0.01301 D129 -0.02516 0.00001 -0.00049 0.00023 -0.00026 -0.02542 D130 3.11053 0.00001 -0.00035 0.00033 -0.00002 3.11051 D131 1.59582 -0.00001 -0.02223 -0.01019 -0.03242 1.56339 D132 -0.48898 -0.00001 -0.02149 -0.00990 -0.03139 -0.52037 D133 -2.60345 0.00000 -0.02168 -0.00988 -0.03156 -2.63502 D134 -1.52706 -0.00001 -0.02200 -0.01047 -0.03247 -1.55953 D135 2.67132 -0.00001 -0.02125 -0.01018 -0.03144 2.63989 D136 0.55685 -0.00000 -0.02145 -0.01016 -0.03161 0.52524 D137 0.01153 -0.00000 -0.00014 -0.00007 -0.00020 0.01132 D138 -3.14065 -0.00000 -0.00008 -0.00028 -0.00036 -3.14101 D139 -3.13593 0.00000 -0.00000 0.00004 0.00003 -3.13590 D140 -0.00492 -0.00000 0.00005 -0.00017 -0.00013 -0.00505 D141 1.18802 0.00001 -0.00063 0.00024 -0.00039 1.18763 D142 -2.98984 0.00000 -0.00057 0.00022 -0.00035 -2.99019 D143 -0.88470 0.00001 -0.00059 0.00025 -0.00034 -0.88504 D144 -1.94264 0.00001 -0.00068 0.00046 -0.00022 -1.94286 D145 0.16269 0.00000 -0.00063 0.00044 -0.00019 0.16251 D146 2.26784 0.00001 -0.00064 0.00047 -0.00018 2.26766 D147 3.09534 -0.00001 -0.00019 -0.00014 -0.00033 3.09501 D148 -0.04183 -0.00000 -0.00017 -0.00011 -0.00028 -0.04211 D149 -0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 D150 -3.13717 0.00001 0.00004 0.00002 0.00006 -3.13711 D151 -3.10727 0.00000 0.00006 0.00012 0.00019 -3.10708 D152 0.01296 -0.00000 0.00005 0.00004 0.00009 0.01305 D153 -0.00963 -0.00001 -0.00014 0.00000 -0.00013 -0.00977 D154 3.11059 -0.00001 -0.00015 -0.00008 -0.00023 3.11036 D155 3.13668 0.00000 0.00009 0.00004 0.00013 3.13681 D156 0.00686 0.00000 0.00008 -0.00000 0.00007 0.00693 D157 -0.00909 -0.00000 0.00007 0.00001 0.00008 -0.00901 D158 -3.13891 -0.00000 0.00006 -0.00004 0.00003 -3.13889 D159 1.37540 -0.00001 -0.00017 -0.00008 -0.00025 1.37515 D160 -2.80897 -0.00000 -0.00021 -0.00007 -0.00028 -2.80925 D161 -0.70240 -0.00000 -0.00022 -0.00006 -0.00028 -0.70269 D162 -1.76181 -0.00000 -0.00015 -0.00005 -0.00020 -1.76201 D163 0.33700 0.00000 -0.00019 -0.00004 -0.00023 0.33677 D164 2.44357 0.00000 -0.00021 -0.00003 -0.00023 2.44334 D165 -0.00379 -0.00000 -0.00007 0.00003 -0.00004 -0.00383 D166 3.11842 0.00000 -0.00008 0.00019 0.00012 3.11854 D167 -3.13352 -0.00000 -0.00008 -0.00002 -0.00010 -3.13361 D168 -0.01130 0.00000 -0.00009 0.00015 0.00006 -0.01125 D169 3.13256 0.00000 -0.00001 -0.00003 -0.00005 3.13252 D170 -0.00638 -0.00000 -0.00005 -0.00004 -0.00008 -0.00646 D171 0.01053 -0.00000 -0.00001 -0.00020 -0.00021 0.01033 D172 -3.12841 -0.00001 -0.00004 -0.00020 -0.00024 -3.12865 D173 -1.23290 0.00000 -0.00019 0.00135 0.00116 -1.23174 D174 2.95736 0.00000 -0.00018 0.00126 0.00108 2.95844 D175 0.84808 -0.00000 -0.00019 0.00131 0.00112 0.84920 D176 1.88862 0.00001 -0.00020 0.00152 0.00132 1.88995 D177 -0.20429 0.00000 -0.00019 0.00143 0.00124 -0.20306 D178 -2.31358 0.00000 -0.00020 0.00148 0.00128 -2.31230 D179 0.01305 0.00001 0.00015 0.00002 0.00017 0.01322 D180 -3.10787 0.00001 0.00016 0.00010 0.00027 -3.10760 D181 -3.12591 0.00000 0.00012 0.00002 0.00013 -3.12577 D182 0.03636 0.00000 0.00013 0.00010 0.00023 0.03658 D183 0.99101 -0.00000 0.00017 -0.00046 -0.00029 0.99072 D184 3.09178 0.00001 0.00022 -0.00040 -0.00018 3.09160 D185 -1.08060 -0.00000 0.00021 -0.00049 -0.00027 -1.08088 D186 -2.17183 -0.00000 0.00016 -0.00054 -0.00039 -2.17222 D187 -0.07106 0.00000 0.00021 -0.00048 -0.00027 -0.07134 D188 2.03974 -0.00000 0.00020 -0.00057 -0.00037 2.03937 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.054236 0.001800 NO RMS Displacement 0.006205 0.001200 NO Predicted change in Energy=-5.702687D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 17:43:49 2016, MaxMem= 2147483648 cpu: 17.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 3.48D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660917 -0.895035 -0.518668 2 15 0 -1.660743 -0.893633 0.518114 3 6 0 3.353524 -1.524828 -0.200120 4 6 0 3.705957 -2.334451 0.912230 5 6 0 5.039320 -2.735935 1.064471 6 1 0 5.303007 -3.347834 1.927840 7 6 0 6.042233 -2.365246 0.165039 8 6 0 5.681181 -1.559132 -0.918081 9 1 0 6.446106 -1.250118 -1.631397 10 6 0 4.363112 -1.137122 -1.124497 11 6 0 2.725009 -2.771542 1.977741 12 1 0 2.028414 -1.965383 2.241815 13 6 0 7.465578 -2.840125 0.345357 14 1 0 7.619328 -3.811747 -0.148748 15 6 0 4.072993 -0.265968 -2.328632 16 1 0 3.805265 0.756937 -2.031230 17 6 0 1.698672 0.935667 -0.423650 18 6 0 2.457988 1.638238 0.549019 19 6 0 2.471346 3.036815 0.511876 20 1 0 3.053045 3.570423 1.264997 21 6 0 1.758313 3.767651 -0.442752 22 6 0 1.015137 3.059345 -1.388488 23 1 0 0.444095 3.606595 -2.137833 24 6 0 0.975933 1.662102 -1.404806 25 6 0 3.264495 0.952814 1.628842 26 1 0 4.217508 0.573680 1.237436 27 6 0 1.777892 5.277908 -0.426223 28 1 0 2.804360 5.660237 -0.339960 29 6 0 0.182937 0.970974 -2.488562 30 1 0 -0.560520 0.290453 -2.060610 31 6 0 -3.352976 -1.524353 0.199769 32 6 0 -3.704664 -2.334328 -0.912375 33 6 0 -5.037632 -2.737884 -1.063933 34 1 0 -5.300853 -3.350297 -1.927068 35 6 0 -6.040618 -2.368613 -0.164216 36 6 0 -5.680393 -1.561270 0.918455 37 1 0 -6.445487 -1.252897 1.631886 38 6 0 -4.362957 -1.137425 1.124239 39 6 0 -2.723846 -2.769660 -1.978780 40 1 0 -2.027332 -1.963069 -2.241722 41 6 0 -7.463274 -2.846169 -0.342787 42 1 0 -7.622252 -3.803854 0.176292 43 6 0 -4.073476 -0.265030 2.327614 44 1 0 -3.806146 0.757705 2.029249 45 6 0 -1.698767 0.936983 0.423034 46 6 0 -2.458462 1.639292 -0.549502 47 6 0 -2.472801 3.037852 -0.511967 48 1 0 -3.054896 3.571250 -1.264937 49 6 0 -1.760211 3.768927 0.442808 50 6 0 -1.016324 3.060855 1.388178 51 1 0 -0.445470 3.608279 2.137544 52 6 0 -0.976287 1.663637 1.404224 53 6 0 -3.264394 0.953630 -1.629611 54 1 0 -4.217489 0.574376 -1.238462 55 6 0 -1.781254 5.279182 0.426972 56 1 0 -1.216953 5.669120 -0.432385 57 6 0 -0.182870 0.972800 2.487855 58 1 0 0.560648 0.292371 2.059922 59 14 0 -0.000182 -2.252796 0.000967 60 1 0 -1.332034 5.692156 1.338655 61 1 0 -2.808347 5.660490 0.343546 62 1 0 -4.950298 -0.216582 2.984587 63 1 0 -3.223043 -0.658268 2.902163 64 1 0 -7.698503 -3.004082 -1.403287 65 1 0 -8.179652 -2.124750 0.070952 66 1 0 -2.108842 -3.614594 -1.640752 67 1 0 -3.260516 -3.083307 -2.883109 68 1 0 -0.340223 1.705964 -3.111640 69 1 0 0.841903 0.364782 -3.126941 70 1 0 1.330514 5.690868 -1.338819 71 1 0 1.210928 5.666781 0.431862 72 1 0 3.480291 1.656446 2.442254 73 1 0 2.732030 0.091225 2.044468 74 1 0 0.340239 1.707984 3.110750 75 1 0 -0.841632 0.366564 3.126406 76 1 0 -3.480096 1.657226 -2.443086 77 1 0 -2.731679 0.092149 -2.045053 78 1 0 2.110061 -3.615891 1.638148 79 1 0 3.261449 -3.086651 2.881687 80 1 0 4.949688 -0.217733 -2.985792 81 1 0 3.222652 -0.660174 -2.902654 82 1 0 7.708605 -2.970367 1.407953 83 1 0 8.179578 -2.130844 -0.092606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242973 0.0644511 0.0495697 Leave Link 202 at Mon Jul 4 17:43:49 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.8210772361 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977605674 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.6233166687 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 17:43:49 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.35D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0862552032 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 17:52:34 2016, MaxMem= 2147483648 cpu: 4178.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 17:52:35 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000053 0.000016 -0.000039 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58336559181 Leave Link 401 at Mon Jul 4 17:53:02 2016, MaxMem= 2147483648 cpu: 215.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93181337872 DIIS: error= 4.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93181337872 IErMin= 1 ErrMin= 4.33D-04 ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=2.94D-03 OVMax= 3.95D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 E= -2369.93209209287 Delta-E= -0.000278714152 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93209209287 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-07 BMatP= 1.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.100D+01 Coeff: -0.220D-02 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=4.11D-04 DE=-2.79D-04 OVMax= 1.58D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93226507069 Delta-E= -0.000172977827 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93226507069 IErMin= 1 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=4.11D-04 DE=-1.73D-04 OVMax= 3.89D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 E= -2369.93223302341 Delta-E= 0.000032047285 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93226507069 IErMin= 1 ErrMin= 6.23D-05 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 1.24D-05 IDIUse=3 WtCom= 4.21D-01 WtEn= 5.79D-01 Coeff-Com: 0.670D+00 0.330D+00 Coeff-En: 0.754D+00 0.246D+00 Coeff: 0.718D+00 0.282D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=9.78D-04 DE= 3.20D-05 OVMax= 3.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.06D-06 CP: 1.00D+00 9.57D-01 E= -2369.93227888297 Delta-E= -0.000045859560 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227888297 IErMin= 3 ErrMin= 5.41D-05 ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-01 0.187D+00 0.766D+00 Coeff: 0.467D-01 0.187D+00 0.766D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.97D-04 DE=-4.59D-05 OVMax= 5.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 9.85D-01 9.12D-01 E= -2369.93227937575 Delta-E= -0.000000492785 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93227937575 IErMin= 4 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.122D+00 0.581D+00 0.308D+00 Coeff: -0.112D-01 0.122D+00 0.581D+00 0.308D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.56D-04 DE=-4.93D-07 OVMax= 6.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 1.00D+00 9.89D-01 8.66D-01 3.82D-01 E= -2369.93228139585 Delta-E= -0.000002020096 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228139585 IErMin= 5 ErrMin= 7.60D-06 ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.713D-01 0.347D+00 0.213D+00 0.379D+00 Coeff: -0.109D-01 0.713D-01 0.347D+00 0.213D+00 0.379D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=2.47D-05 DE=-2.02D-06 OVMax= 1.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 9.90D-01 8.70D-01 4.18D-01 7.66D-01 E= -2369.93228147300 Delta-E= -0.000000077150 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228147300 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 6.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.247D-01 0.123D+00 0.854D-01 0.246D+00 0.526D+00 Coeff: -0.440D-02 0.247D-01 0.123D+00 0.854D-01 0.246D+00 0.526D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=1.50D-05 DE=-7.71D-08 OVMax= 3.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 1.00D+00 9.90D-01 8.72D-01 4.20D-01 7.79D-01 CP: 7.82D-01 E= -2369.93228147726 Delta-E= -0.000000004261 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228147726 IErMin= 7 ErrMin= 8.24D-07 ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.900D-02 0.457D-01 0.357D-01 0.136D+00 0.391D+00 Coeff-Com: 0.384D+00 Coeff: -0.175D-02 0.900D-02 0.457D-01 0.357D-01 0.136D+00 0.391D+00 Coeff: 0.384D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=6.41D-06 DE=-4.26D-09 OVMax= 2.48D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 9.90D-01 8.71D-01 4.21D-01 7.83D-01 CP: 7.92D-01 4.54D-01 E= -2369.93228147879 Delta-E= -0.000000001529 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93228147879 IErMin= 8 ErrMin= 5.03D-07 ErrMax= 5.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-03 0.323D-02 0.169D-01 0.148D-01 0.689D-01 0.225D+00 Coeff-Com: 0.305D+00 0.367D+00 Coeff: -0.705D-03 0.323D-02 0.169D-01 0.148D-01 0.689D-01 0.225D+00 Coeff: 0.305D+00 0.367D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=3.21D-06 DE=-1.53D-09 OVMax= 1.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 9.90D-01 8.71D-01 4.21D-01 7.87D-01 CP: 7.77D-01 5.62D-01 5.79D-01 E= -2369.93228147911 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93228147911 IErMin= 9 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03 0.942D-03 0.527D-02 0.534D-02 0.293D-01 0.106D+00 Coeff-Com: 0.169D+00 0.284D+00 0.400D+00 Coeff: -0.257D-03 0.942D-03 0.527D-02 0.534D-02 0.293D-01 0.106D+00 Coeff: 0.169D+00 0.284D+00 0.400D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=7.85D-07 DE=-3.22D-10 OVMax= 2.78D-06 SCF Done: E(RB97D) = -2369.93228148 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0032 KE= 2.362486558401D+03 PE=-1.603878507268D+04 EE= 6.066742916129D+03 Leave Link 502 at Mon Jul 4 17:56:54 2016, MaxMem= 2147483648 cpu: 1827.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 17:56:55 2016, MaxMem= 2147483648 cpu: 8.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 17:56:56 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 17:58:04 2016, MaxMem= 2147483648 cpu: 546.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-6.22678840D-04 8.52223738D-01 1.04000711D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001270 0.000028229 0.000008373 2 15 -0.000022835 0.000003682 -0.000030450 3 6 0.000016171 -0.000062772 -0.000028556 4 6 -0.000010386 0.000015107 0.000007691 5 6 -0.000005025 -0.000002559 -0.000010688 6 1 0.000004623 -0.000010519 -0.000004847 7 6 -0.000005805 0.000006482 0.000006482 8 6 -0.000018118 0.000026279 -0.000013288 9 1 -0.000002428 -0.000002864 0.000006284 10 6 0.000013107 0.000014491 -0.000003852 11 6 -0.000002715 -0.000022156 0.000000470 12 1 0.000005886 0.000019532 -0.000002243 13 6 -0.000002083 -0.000013324 0.000001175 14 1 0.000004575 -0.000006150 -0.000006958 15 6 -0.000004879 -0.000020163 0.000020970 16 1 -0.000007860 0.000015894 -0.000015895 17 6 -0.000043124 -0.000017071 -0.000079337 18 6 0.000021100 -0.000016042 0.000065354 19 6 -0.000003404 0.000029049 -0.000009576 20 1 -0.000004599 -0.000004607 -0.000010160 21 6 -0.000030816 -0.000003878 -0.000037865 22 6 0.000013675 -0.000015207 0.000009813 23 1 0.000007414 0.000003643 0.000004707 24 6 0.000014844 -0.000000582 0.000040578 25 6 0.000016861 -0.000013532 -0.000017803 26 1 -0.000008207 -0.000000378 0.000009436 27 6 0.000019979 0.000007763 0.000019928 28 1 -0.000009364 0.000000672 -0.000007042 29 6 0.000010545 0.000018954 -0.000010530 30 1 -0.000002654 -0.000003376 0.000005656 31 6 -0.000015004 -0.000024054 0.000051784 32 6 0.000024410 0.000014475 0.000006718 33 6 -0.000007705 0.000000218 0.000013492 34 1 -0.000005602 -0.000011732 0.000006518 35 6 0.000006406 0.000001870 -0.000020741 36 6 0.000022834 0.000023594 0.000007006 37 1 0.000001435 -0.000007978 -0.000005844 38 6 -0.000018858 0.000025283 0.000004394 39 6 0.000003724 -0.000024423 0.000004074 40 1 -0.000001713 0.000007487 -0.000002428 41 6 0.000006159 -0.000022629 -0.000004949 42 1 -0.000004419 0.000003026 0.000018432 43 6 0.000006274 -0.000025677 -0.000019434 44 1 0.000012871 0.000013263 0.000006948 45 6 0.000038818 0.000009718 0.000075563 46 6 -0.000030940 -0.000026557 -0.000038100 47 6 -0.000000226 0.000031335 0.000008860 48 1 0.000004382 -0.000001917 0.000008820 49 6 0.000020100 0.000002693 0.000039048 50 6 -0.000010730 -0.000012450 -0.000004724 51 1 -0.000005304 0.000002563 -0.000005844 52 6 -0.000017785 -0.000016235 -0.000036442 53 6 0.000015793 -0.000000210 0.000001890 54 1 0.000001207 -0.000006260 -0.000001366 55 6 -0.000014366 0.000003837 -0.000024448 56 1 0.000003158 -0.000001471 0.000006107 57 6 -0.000001325 0.000018748 -0.000001362 58 1 0.000000859 -0.000006180 0.000003384 59 14 0.000004095 0.000015495 -0.000001221 60 1 -0.000004120 -0.000006320 -0.000002350 61 1 0.000009427 0.000004438 0.000005769 62 1 0.000010666 -0.000005584 -0.000002625 63 1 -0.000004091 0.000007418 0.000000696 64 1 0.000002075 0.000012796 0.000021110 65 1 -0.000000703 0.000016703 -0.000001159 66 1 -0.000009110 0.000000446 -0.000013064 67 1 -0.000001407 0.000000552 0.000006342 68 1 -0.000003147 0.000007908 0.000000359 69 1 -0.000009206 -0.000005491 0.000002884 70 1 0.000004226 -0.000006048 0.000004944 71 1 -0.000003765 0.000000407 -0.000004929 72 1 0.000002335 0.000007679 -0.000010673 73 1 0.000005000 -0.000008788 0.000001586 74 1 0.000004894 0.000004598 -0.000002790 75 1 0.000008919 -0.000009307 -0.000005916 76 1 -0.000001632 0.000007060 0.000007566 77 1 -0.000011696 -0.000010805 -0.000000816 78 1 0.000007063 0.000004342 0.000009969 79 1 0.000001365 -0.000001276 -0.000007258 80 1 -0.000010684 -0.000003633 0.000004762 81 1 0.000002976 0.000007848 -0.000004285 82 1 -0.000000332 0.000008377 -0.000018140 83 1 -0.000003352 0.000006250 -0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079337 RMS 0.000016331 Leave Link 716 at Mon Jul 4 17:58:04 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000050612 RMS 0.000011567 Search for a local minimum. Step number 45 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11567D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 5 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -9.84D-07 DEPred=-5.70D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.17D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 1 ITU= 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 1 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00047 0.00280 0.00450 0.00466 Eigenvalues --- 0.00475 0.00481 0.00504 0.00511 0.00519 Eigenvalues --- 0.00523 0.00555 0.00876 0.01152 0.01250 Eigenvalues --- 0.01261 0.01300 0.01308 0.01349 0.01351 Eigenvalues --- 0.01385 0.01407 0.01418 0.01443 0.01462 Eigenvalues --- 0.01495 0.01530 0.01560 0.01663 0.01786 Eigenvalues --- 0.01848 0.01939 0.01943 0.01980 0.02015 Eigenvalues --- 0.02034 0.02037 0.02040 0.02048 0.02051 Eigenvalues --- 0.02055 0.02057 0.02066 0.02083 0.02098 Eigenvalues --- 0.02147 0.02280 0.02387 0.02690 0.02903 Eigenvalues --- 0.03174 0.03586 0.03876 0.06208 0.06936 Eigenvalues --- 0.06965 0.07007 0.07015 0.07027 0.07031 Eigenvalues --- 0.07047 0.07057 0.07066 0.07084 0.07085 Eigenvalues --- 0.07089 0.07092 0.07098 0.07116 0.07121 Eigenvalues --- 0.07122 0.07134 0.07153 0.07155 0.07163 Eigenvalues --- 0.07180 0.07217 0.07635 0.13340 0.14855 Eigenvalues --- 0.15632 0.15783 0.15814 0.15944 0.15968 Eigenvalues --- 0.15982 0.15993 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16008 Eigenvalues --- 0.16010 0.16015 0.16026 0.16040 0.16052 Eigenvalues --- 0.16059 0.16097 0.16138 0.16167 0.16204 Eigenvalues --- 0.16279 0.16339 0.18089 0.18496 0.19554 Eigenvalues --- 0.20051 0.20537 0.21619 0.22928 0.23461 Eigenvalues --- 0.23469 0.23473 0.23494 0.23511 0.23550 Eigenvalues --- 0.23574 0.23889 0.23926 0.24051 0.24278 Eigenvalues --- 0.24675 0.24696 0.24819 0.24883 0.24984 Eigenvalues --- 0.24990 0.24995 0.25001 0.25021 0.25058 Eigenvalues --- 0.25226 0.25296 0.26523 0.28042 0.28653 Eigenvalues --- 0.28838 0.29290 0.29524 0.30064 0.30068 Eigenvalues --- 0.30242 0.30277 0.30295 0.30368 0.30396 Eigenvalues --- 0.30440 0.30490 0.31138 0.31221 0.32452 Eigenvalues --- 0.33195 0.33217 0.33240 0.33255 0.33304 Eigenvalues --- 0.33329 0.33348 0.33351 0.33369 0.33406 Eigenvalues --- 0.33414 0.33419 0.33421 0.33425 0.33437 Eigenvalues --- 0.33453 0.33457 0.33463 0.33473 0.33481 Eigenvalues --- 0.33495 0.33499 0.33523 0.33537 0.33562 Eigenvalues --- 0.33602 0.33607 0.33611 0.33687 0.33762 Eigenvalues --- 0.33876 0.33977 0.34004 0.34213 0.34410 Eigenvalues --- 0.34463 0.34491 0.34533 0.34541 0.34555 Eigenvalues --- 0.34694 0.34732 0.35309 0.35551 0.37740 Eigenvalues --- 0.38580 0.39361 0.39824 0.40768 0.41275 Eigenvalues --- 0.42264 0.42386 0.43015 0.43080 0.43730 Eigenvalues --- 0.44193 0.44411 0.44479 0.44695 0.44846 Eigenvalues --- 0.45062 0.45160 0.45178 0.45273 0.45513 Eigenvalues --- 0.45871 0.46761 0.47868 0.50094 0.63117 Eigenvalues --- 0.66312 0.78035 2.66974 Eigenvalue 1 is 5.40D-05 Eigenvector: D131 D134 D133 D136 D132 1 0.35342 0.35269 0.34424 0.34351 0.34252 D135 D50 D47 D51 D52 1 0.34179 -0.21965 -0.21768 -0.21422 -0.21333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.37815547D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.69D-07 SmlDif= 1.00D-05 RMS Error= 0.4607065583D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.75524 -0.27081 -1.00419 0.14173 0.37804 Iteration 1 RMS(Cart)= 0.00586081 RMS(Int)= 0.00007667 Iteration 2 RMS(Cart)= 0.00007949 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 6.12D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46549 0.00002 0.00018 -0.00002 0.00016 3.46565 R2 3.46492 -0.00001 -0.00001 -0.00001 -0.00002 3.46489 R3 4.17146 0.00002 0.00020 0.00010 0.00030 4.17176 R4 3.46537 0.00003 0.00018 0.00001 0.00019 3.46556 R5 3.46477 -0.00002 -0.00004 0.00001 -0.00003 3.46474 R6 4.17122 0.00000 0.00007 0.00002 0.00009 4.17131 R7 2.68382 -0.00002 -0.00023 -0.00004 -0.00027 2.68355 R8 2.68850 0.00003 0.00019 0.00007 0.00027 2.68877 R9 2.64712 0.00001 0.00018 0.00004 0.00022 2.64734 R10 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D68 0.01265 -0.00000 0.00023 0.00004 0.00027 0.01291 D69 -0.00996 -0.00000 -0.00023 0.00010 -0.00013 -0.01009 D70 3.11034 -0.00000 -0.00024 0.00001 -0.00023 3.11011 D71 3.13668 0.00000 0.00016 -0.00005 0.00011 3.13679 D72 0.00675 0.00000 0.00018 -0.00009 0.00010 0.00685 D73 -0.00913 0.00000 0.00014 -0.00005 0.00009 -0.00903 D74 -3.13906 0.00001 0.00017 -0.00008 0.00009 -3.13897 D75 1.37446 0.00000 0.00021 0.00021 0.00042 1.37488 D76 -2.80980 0.00000 0.00019 0.00020 0.00039 -2.80941 D77 -0.70332 0.00001 0.00021 0.00023 0.00045 -0.70287 D78 -1.76271 -0.00000 0.00023 0.00020 0.00043 -1.76227 D79 0.33622 -0.00000 0.00021 0.00019 0.00040 0.33662 D80 2.44270 0.00000 0.00023 0.00023 0.00046 2.44316 D81 -0.00397 -0.00000 -0.00007 0.00010 0.00004 -0.00393 D82 3.11817 -0.00000 0.00007 0.00014 0.00021 3.11838 D83 -3.13382 0.00000 -0.00004 0.00007 0.00003 -3.13379 D84 -0.01168 0.00000 0.00010 0.00011 0.00020 -0.01147 D85 3.13269 -0.00000 -0.00007 -0.00004 -0.00011 3.13258 D86 -0.00615 -0.00000 -0.00021 -0.00002 -0.00023 -0.00638 D87 0.01072 -0.00000 -0.00021 -0.00008 -0.00029 0.01044 D88 -3.12811 -0.00000 -0.00035 -0.00005 -0.00041 -3.12852 D89 0.84686 0.00000 0.00183 0.00029 0.00212 0.84898 D90 2.95627 0.00000 0.00180 0.00027 0.00206 2.95833 D91 -1.23410 0.00000 0.00186 0.00031 0.00216 -1.23194 D92 -2.31487 0.00000 0.00197 0.00033 0.00230 -2.31257 D93 -0.20547 0.00000 0.00194 0.00031 0.00225 -0.20322 D94 1.88735 0.00000 0.00200 0.00035 0.00235 1.88970 D95 0.01308 0.00000 0.00036 -0.00009 0.00027 0.01335 D96 -3.10791 0.00000 0.00036 0.00000 0.00036 -3.10755 D97 -3.12578 0.00000 0.00022 -0.00006 0.00016 -3.12562 D98 0.03642 0.00000 0.00022 0.00002 0.00024 0.03666 D99 0.99110 -0.00000 0.00018 -0.00002 0.00016 0.99127 D100 3.09192 0.00000 0.00029 -0.00003 0.00025 3.09218 D101 -1.08050 -0.00000 0.00019 -0.00002 0.00017 -1.08033 D102 -2.17167 -0.00000 0.00018 -0.00011 0.00007 -2.17160 D103 -0.07085 0.00000 0.00028 -0.00012 0.00016 -0.07069 D104 2.03991 -0.00000 0.00019 -0.00011 0.00008 2.04000 D105 -3.12225 0.00001 0.00036 0.00040 0.00076 -3.12149 D106 -0.00719 0.00002 0.00040 0.00052 0.00092 -0.00627 D107 -0.00711 0.00001 0.00006 0.00032 0.00038 -0.00673 D108 3.10795 0.00002 0.00010 0.00044 0.00055 3.10850 D109 3.11613 -0.00001 -0.00018 -0.00039 -0.00057 3.11556 D110 -0.01422 -0.00001 -0.00006 -0.00042 -0.00048 -0.01470 D111 -0.00095 -0.00001 0.00009 -0.00032 -0.00023 -0.00118 D112 -3.13130 -0.00001 0.00021 -0.00036 -0.00014 -3.13145 D113 3.12960 0.00000 -0.00015 -0.00005 -0.00019 3.12941 D114 0.00540 -0.00000 -0.00014 -0.00005 -0.00018 0.00521 D115 0.01282 -0.00000 -0.00019 -0.00016 -0.00034 0.01248 D116 -3.11139 -0.00001 -0.00018 -0.00016 -0.00033 -3.11172 D117 -0.69500 -0.00000 -0.00029 -0.00084 -0.00113 -0.69613 D118 1.38207 -0.00001 -0.00038 -0.00090 -0.00127 1.38080 D119 -2.80876 -0.00000 -0.00026 -0.00086 -0.00112 -2.80987 D120 2.42050 0.00000 -0.00025 -0.00072 -0.00098 2.41952 D121 -1.78562 -0.00001 -0.00033 -0.00078 -0.00111 -1.78673 D122 0.30673 0.00000 -0.00021 -0.00074 -0.00096 0.30578 D123 0.00450 -0.00001 0.00006 -0.00023 -0.00017 0.00433 D124 -3.11902 -0.00001 -0.00009 -0.00039 -0.00048 -3.11950 D125 -3.11962 -0.00001 0.00007 -0.00023 -0.00016 -3.11978 D126 0.04004 -0.00001 -0.00008 -0.00039 -0.00047 0.03957 D127 3.13425 0.00001 -0.00009 0.00028 0.00019 3.13444 D128 -0.01301 0.00001 0.00010 0.00023 0.00033 -0.01268 D129 -0.02542 0.00001 0.00005 0.00044 0.00049 -0.02493 D130 3.11051 0.00001 0.00024 0.00039 0.00063 3.11114 D131 1.56339 -0.00001 -0.02204 -0.00926 -0.03130 1.53210 D132 -0.52037 -0.00001 -0.02135 -0.00906 -0.03041 -0.55078 D133 -2.63502 0.00000 -0.02141 -0.00895 -0.03036 -2.66538 D134 -1.55953 -0.00001 -0.02219 -0.00942 -0.03161 -1.59114 D135 2.63989 -0.00001 -0.02150 -0.00922 -0.03072 2.60916 D136 0.52524 -0.00000 -0.02156 -0.00912 -0.03068 0.49456 D137 0.01132 -0.00000 -0.00017 0.00004 -0.00013 0.01119 D138 -3.14101 0.00000 -0.00029 0.00008 -0.00021 -3.14123 D139 -3.13590 -0.00000 0.00002 -0.00001 0.00001 -3.13589 D140 -0.00505 0.00000 -0.00010 0.00003 -0.00007 -0.00512 D141 1.18763 0.00001 0.00058 0.00097 0.00154 1.18917 D142 -2.99019 0.00001 0.00057 0.00089 0.00146 -2.98873 D143 -0.88504 0.00001 0.00060 0.00091 0.00151 -0.88353 D144 -1.94286 0.00001 0.00070 0.00093 0.00163 -1.94123 D145 0.16251 0.00000 0.00069 0.00086 0.00155 0.16405 D146 2.26766 0.00001 0.00072 0.00088 0.00160 2.26926 D147 3.09501 0.00001 -0.00033 0.00022 -0.00010 3.09491 D148 -0.04211 0.00001 -0.00027 0.00016 -0.00011 -0.04222 D149 0.00001 0.00001 0.00011 -0.00005 0.00006 0.00007 D150 -3.13711 0.00001 0.00017 -0.00011 0.00005 -3.13705 D151 -3.10708 -0.00001 0.00018 -0.00015 0.00003 -3.10705 D152 0.01305 -0.00001 0.00013 -0.00008 0.00006 0.01310 D153 -0.00977 -0.00001 -0.00023 0.00011 -0.00011 -0.00988 D154 3.11036 -0.00001 -0.00027 0.00018 -0.00009 3.11027 D155 3.13681 0.00000 0.00012 -0.00007 0.00006 3.13686 D156 0.00693 -0.00000 0.00003 -0.00006 -0.00004 0.00689 D157 -0.00901 -0.00000 0.00007 -0.00000 0.00006 -0.00895 D158 -3.13889 -0.00000 -0.00003 -0.00000 -0.00003 -3.13892 D159 1.37515 -0.00000 -0.00028 0.00028 0.00000 1.37515 D160 -2.80925 0.00000 -0.00028 0.00033 0.00005 -2.80921 D161 -0.70269 0.00000 -0.00027 0.00033 0.00006 -0.70262 D162 -1.76201 -0.00000 -0.00022 0.00022 -0.00000 -1.76201 D163 0.33677 0.00000 -0.00022 0.00026 0.00004 0.33681 D164 2.44334 0.00000 -0.00021 0.00026 0.00005 2.44340 D165 -0.00383 -0.00000 -0.00003 0.00010 0.00007 -0.00376 D166 3.11854 0.00000 0.00018 0.00011 0.00029 3.11883 D167 -3.13361 -0.00000 -0.00013 0.00011 -0.00003 -3.13364 D168 -0.01125 -0.00000 0.00008 0.00011 0.00020 -0.01105 D169 3.13252 0.00000 -0.00005 -0.00007 -0.00013 3.13239 D170 -0.00646 -0.00000 -0.00009 -0.00004 -0.00013 -0.00659 D171 0.01033 -0.00000 -0.00028 -0.00007 -0.00035 0.00997 D172 -3.12865 -0.00000 -0.00032 -0.00004 -0.00036 -3.12901 D173 -1.23174 0.00000 0.00218 0.00048 0.00266 -1.22908 D174 2.95844 0.00000 0.00210 0.00044 0.00255 2.96099 D175 0.84920 -0.00000 0.00214 0.00046 0.00260 0.85180 D176 1.88995 0.00000 0.00241 0.00049 0.00290 1.89285 D177 -0.20306 0.00000 0.00233 0.00045 0.00278 -0.20028 D178 -2.31230 0.00000 0.00237 0.00047 0.00284 -2.30946 D179 0.01322 0.00000 0.00022 -0.00007 0.00015 0.01338 D180 -3.10760 0.00000 0.00026 -0.00014 0.00013 -3.10748 D181 -3.12577 0.00000 0.00019 -0.00004 0.00015 -3.12562 D182 0.03658 0.00000 0.00023 -0.00010 0.00012 0.03671 D183 0.99072 -0.00000 -0.00012 -0.00016 -0.00028 0.99044 D184 3.09160 0.00000 0.00001 -0.00018 -0.00018 3.09142 D185 -1.08088 -0.00000 -0.00008 -0.00016 -0.00024 -1.08112 D186 -2.17222 -0.00000 -0.00017 -0.00009 -0.00026 -2.17248 D187 -0.07134 0.00000 -0.00004 -0.00011 -0.00015 -0.07149 D188 2.03937 -0.00000 -0.00012 -0.00010 -0.00022 2.03915 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.061160 0.001800 NO RMS Displacement 0.005861 0.001200 NO Predicted change in Energy=-5.228239D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 17:58:07 2016, MaxMem= 2147483648 cpu: 17.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 3.20D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661086 -0.895101 -0.519700 2 15 0 -1.660702 -0.894241 0.518735 3 6 0 3.353674 -1.524833 -0.200433 4 6 0 3.705850 -2.334745 0.911604 5 6 0 5.039343 -2.736079 1.064170 6 1 0 5.302789 -3.348385 1.927327 7 6 0 6.042509 -2.364791 0.165402 8 6 0 5.681713 -1.558111 -0.917528 9 1 0 6.446807 -1.248515 -1.630433 10 6 0 4.363694 -1.136353 -1.124229 11 6 0 2.724722 -2.772333 1.976765 12 1 0 2.027760 -1.966396 2.240615 13 6 0 7.465958 -2.839395 0.345708 14 1 0 7.624685 -3.802243 -0.163769 15 6 0 4.073929 -0.264345 -2.327869 16 1 0 3.806601 0.758482 -2.029773 17 6 0 1.698379 0.935553 -0.423808 18 6 0 2.457570 1.637997 0.548926 19 6 0 2.471083 3.036615 0.511986 20 1 0 3.052844 3.570043 1.265201 21 6 0 1.758099 3.767557 -0.442606 22 6 0 1.014855 3.059319 -1.388384 23 1 0 0.443761 3.606651 -2.137651 24 6 0 0.975707 1.662084 -1.405000 25 6 0 3.263910 0.952292 1.628761 26 1 0 4.217120 0.573505 1.237440 27 6 0 1.777802 5.277829 -0.426366 28 1 0 2.804517 5.660072 -0.342440 29 6 0 0.182947 0.971302 -2.489169 30 1 0 -0.560725 0.290693 -2.061714 31 6 0 -3.353104 -1.524732 0.200250 32 6 0 -3.705204 -2.334797 -0.911838 33 6 0 -5.038355 -2.737213 -1.063753 34 1 0 -5.301721 -3.349510 -1.926952 35 6 0 -6.041395 -2.366932 -0.164285 36 6 0 -5.680766 -1.560007 0.918397 37 1 0 -6.445813 -1.251073 1.631626 38 6 0 -4.362935 -1.137069 1.124439 39 6 0 -2.724253 -2.771409 -1.977599 40 1 0 -2.027603 -1.965141 -2.241198 41 6 0 -7.464336 -2.843175 -0.344191 42 1 0 -7.616070 -3.816342 0.147511 43 6 0 -4.073339 -0.264739 2.327868 44 1 0 -3.806854 0.758238 2.029520 45 6 0 -1.698557 0.936344 0.423261 46 6 0 -2.458156 1.638615 -0.549260 47 6 0 -2.472450 3.037214 -0.511941 48 1 0 -3.054584 3.570517 -1.264957 49 6 0 -1.759802 3.768286 0.442809 50 6 0 -1.015924 3.060192 1.388211 51 1 0 -0.444933 3.607629 2.137485 52 6 0 -0.976026 1.662973 1.404464 53 6 0 -3.264123 0.952742 -1.629266 54 1 0 -4.217224 0.573568 -1.238021 55 6 0 -1.780857 5.278560 0.427289 56 1 0 -1.218964 5.668672 -0.433559 57 6 0 -0.182707 0.972281 2.488268 58 1 0 0.560631 0.291503 2.060553 59 14 0 -0.000015 -2.252910 0.000487 60 1 0 -1.329175 5.691288 1.337858 61 1 0 -2.808201 5.659875 0.346735 62 1 0 -4.949862 -0.216958 2.985307 63 1 0 -3.222345 -0.657487 2.901935 64 1 0 -7.708421 -2.970994 -1.406855 65 1 0 -8.178782 -2.136022 0.096465 66 1 0 -2.109388 -3.615994 -1.638434 67 1 0 -3.260733 -3.085925 -2.881738 68 1 0 -0.339878 1.706568 -3.112211 69 1 0 0.842071 0.365218 -3.127508 70 1 0 1.328461 5.690570 -1.338092 71 1 0 1.212821 5.666948 0.432908 72 1 0 3.479355 1.655675 2.442502 73 1 0 2.731506 0.090425 2.043885 74 1 0 0.340528 1.707579 3.110925 75 1 0 -0.841593 0.366383 3.127040 76 1 0 -3.479805 1.656164 -2.442911 77 1 0 -2.731389 0.091143 -2.044482 78 1 0 2.110211 -3.616879 1.636865 79 1 0 3.260960 -3.087241 2.880907 80 1 0 4.950686 -0.216019 -2.984959 81 1 0 3.223454 -0.657794 -2.902220 82 1 0 7.703512 -2.986384 1.407311 83 1 0 8.180717 -2.121431 -0.076714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243218 0.0644461 0.0495699 Leave Link 202 at Mon Jul 4 17:58:07 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.8515302063 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977713800 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.6537588263 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 17:58:07 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.22D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.35D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0860938047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:06:51 2016, MaxMem= 2147483648 cpu: 4169.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:06:52 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000057 0.000000 0.000011 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58331886538 Leave Link 401 at Mon Jul 4 18:07:09 2016, MaxMem= 2147483648 cpu: 138.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93183947198 DIIS: error= 4.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93183947198 IErMin= 1 ErrMin= 4.03D-04 ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=2.95D-03 OVMax= 3.71D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.78D-05 CP: 1.00D+00 E= -2369.93208810719 Delta-E= -0.000248635209 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93208810719 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-07 BMatP= 1.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.100D+01 Coeff: -0.272D-02 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=3.54D-04 DE=-2.49D-04 OVMax= 1.35D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93226780919 Delta-E= -0.000179701999 Rises=F Damp=F DIIS: error= 6.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93226780919 IErMin= 1 ErrMin= 6.25D-05 ErrMax= 6.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=3.54D-04 DE=-1.80D-04 OVMax= 3.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 1.00D+00 E= -2369.93225519154 Delta-E= 0.000012617646 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93226780919 IErMin= 1 ErrMin= 6.25D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.606D+00 0.394D+00 Coeff-En: 0.678D+00 0.322D+00 Coeff: 0.645D+00 0.355D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=9.75D-04 DE= 1.26D-05 OVMax= 3.50D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.72D-06 CP: 1.00D+00 9.72D-01 E= -2369.93227482920 Delta-E= -0.000019637656 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227482920 IErMin= 1 ErrMin= 6.25D-05 ErrMax= 8.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-01 0.342D+00 0.615D+00 Coeff: 0.426D-01 0.342D+00 0.615D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=2.34D-04 DE=-1.96D-05 OVMax= 7.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.00D+00 7.29D-01 E= -2369.93228083118 Delta-E= -0.000006001978 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228083118 IErMin= 4 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 6.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.229D+00 0.454D+00 0.329D+00 Coeff: -0.115D-01 0.229D+00 0.454D+00 0.329D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.44D-04 DE=-6.00D-06 OVMax= 6.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-07 CP: 1.00D+00 1.01D+00 6.90D-01 4.25D-01 E= -2369.93228225111 Delta-E= -0.000001419930 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228225111 IErMin= 5 ErrMin= 8.83D-06 ErrMax= 8.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-08 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.138D+00 0.278D+00 0.236D+00 0.359D+00 Coeff: -0.109D-01 0.138D+00 0.278D+00 0.236D+00 0.359D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.69D-05 DE=-1.42D-06 OVMax= 1.06D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.01D+00 6.99D-01 4.53D-01 7.40D-01 E= -2369.93228233911 Delta-E= -0.000000088009 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228233911 IErMin= 6 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 7.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-02 0.469D-01 0.963D-01 0.933D-01 0.230D+00 0.538D+00 Coeff: -0.423D-02 0.469D-01 0.963D-01 0.933D-01 0.230D+00 0.538D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=1.05D-05 DE=-8.80D-08 OVMax= 2.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.01D+00 7.00D-01 4.55D-01 7.52D-01 CP: 8.15D-01 E= -2369.93228234324 Delta-E= -0.000000004121 Rises=F Damp=F DIIS: error= 9.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228234324 IErMin= 7 ErrMin= 9.05D-07 ErrMax= 9.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.151D-01 0.317D-01 0.354D-01 0.118D+00 0.377D+00 Coeff-Com: 0.424D+00 Coeff: -0.151D-02 0.151D-01 0.317D-01 0.354D-01 0.118D+00 0.377D+00 Coeff: 0.424D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=4.54D-06 DE=-4.12D-09 OVMax= 1.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 1.01D+00 6.99D-01 4.57D-01 7.58D-01 CP: 7.97D-01 5.62D-01 E= -2369.93228234442 Delta-E= -0.000000001184 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93228234442 IErMin= 8 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-03 0.545D-02 0.118D-01 0.148D-01 0.587D-01 0.210D+00 Coeff-Com: 0.310D+00 0.390D+00 Coeff: -0.613D-03 0.545D-02 0.118D-01 0.148D-01 0.587D-01 0.210D+00 Coeff: 0.310D+00 0.390D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.34D-06 DE=-1.18D-09 OVMax= 8.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.01D+00 6.99D-01 4.58D-01 7.60D-01 CP: 7.95D-01 6.31D-01 5.90D-01 E= -2369.93228234462 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93228234462 IErMin= 9 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.185D-02 0.416D-02 0.591D-02 0.268D-01 0.104D+00 Coeff-Com: 0.176D+00 0.313D+00 0.369D+00 Coeff: -0.249D-03 0.185D-02 0.416D-02 0.591D-02 0.268D-01 0.104D+00 Coeff: 0.176D+00 0.313D+00 0.369D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=1.08D-06 DE=-1.97D-10 OVMax= 3.83D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.69D-09 CP: 1.00D+00 1.01D+00 6.99D-01 4.58D-01 7.60D-01 CP: 8.01D-01 6.15D-01 6.71D-01 5.02D-01 E= -2369.93228234460 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2369.93228234462 IErMin=10 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 4.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-04 0.450D-03 0.113D-02 0.189D-02 0.981D-02 0.427D-01 Coeff-Com: 0.795D-01 0.170D+00 0.285D+00 0.410D+00 Coeff: -0.864D-04 0.450D-03 0.113D-02 0.189D-02 0.981D-02 0.427D-01 Coeff: 0.795D-01 0.170D+00 0.285D+00 0.410D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.31D-09 MaxDP=2.62D-07 DE= 1.64D-11 OVMax= 1.04D-06 SCF Done: E(RB97D) = -2369.93228234 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0032 KE= 2.362485223854D+03 PE=-1.603884486859D+04 EE= 6.066773603563D+03 Leave Link 502 at Mon Jul 4 18:12:12 2016, MaxMem= 2147483648 cpu: 2389.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 18:12:13 2016, MaxMem= 2147483648 cpu: 8.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 18:12:13 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 18:13:18 2016, MaxMem= 2147483648 cpu: 516.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-6.84796003D-04 8.52521099D-01-2.42349323D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000030603 -0.000009891 -0.000018944 2 15 -0.000030388 -0.000018642 0.000016620 3 6 -0.000004020 0.000003006 0.000021263 4 6 -0.000023965 -0.000015939 -0.000024475 5 6 0.000018316 -0.000003787 -0.000010349 6 1 0.000002340 -0.000004282 -0.000001366 7 6 -0.000001401 0.000020634 0.000016295 8 6 -0.000019249 0.000007737 -0.000025232 9 1 -0.000000924 -0.000005642 -0.000000472 10 6 0.000031371 0.000016383 -0.000004152 11 6 -0.000003198 -0.000010323 0.000008296 12 1 0.000003925 0.000010616 -0.000002650 13 6 0.000005576 -0.000003067 0.000000791 14 1 0.000000228 -0.000007150 -0.000011586 15 6 -0.000004544 -0.000021375 0.000018143 16 1 -0.000009268 0.000007574 -0.000011670 17 6 -0.000032259 -0.000011255 0.000002072 18 6 -0.000007792 -0.000014378 0.000004253 19 6 0.000005192 0.000018081 0.000001081 20 1 0.000001812 -0.000003712 -0.000004400 21 6 -0.000014300 -0.000010037 -0.000019132 22 6 0.000005816 -0.000012676 0.000012192 23 1 -0.000002944 0.000002938 -0.000002350 24 6 0.000008784 0.000014741 0.000016612 25 6 0.000005670 0.000007184 -0.000011451 26 1 0.000002228 0.000003139 0.000001191 27 6 0.000002912 -0.000005537 0.000004284 28 1 -0.000003016 0.000002579 -0.000002880 29 6 0.000001048 0.000001509 -0.000018131 30 1 -0.000006274 0.000001696 -0.000001225 31 6 0.000006185 -0.000005946 -0.000005145 32 6 0.000024122 -0.000005296 0.000026186 33 6 -0.000014245 0.000008043 0.000010028 34 1 -0.000002931 -0.000007616 0.000000312 35 6 -0.000003698 0.000008716 -0.000015805 36 6 0.000019789 0.000018429 0.000020728 37 1 0.000000273 -0.000008273 0.000000113 38 6 -0.000032040 0.000020271 -0.000004090 39 6 0.000003461 -0.000011219 -0.000007523 40 1 -0.000003796 0.000011676 -0.000000835 41 6 -0.000003469 -0.000016914 -0.000002150 42 1 0.000003903 0.000003949 0.000012881 43 6 0.000002613 -0.000023375 -0.000013019 44 1 0.000010650 0.000010459 0.000006273 45 6 0.000023609 -0.000012132 0.000007947 46 6 0.000002484 -0.000003854 0.000013939 47 6 -0.000005017 0.000012594 -0.000006483 48 1 -0.000001657 -0.000001773 0.000004960 49 6 0.000007356 -0.000006519 0.000018728 50 6 -0.000004871 -0.000010791 -0.000006361 51 1 0.000004806 0.000003109 0.000001298 52 6 -0.000011150 0.000009059 -0.000017561 53 6 0.000014296 0.000012413 -0.000003666 54 1 -0.000005330 0.000000702 0.000002333 55 6 -0.000000613 -0.000005449 -0.000003664 56 1 -0.000002631 0.000000720 0.000004151 57 6 0.000007853 0.000002524 0.000007039 58 1 0.000003848 0.000004840 0.000001086 59 14 -0.000004969 0.000009266 0.000002974 60 1 -0.000000142 -0.000000633 0.000000696 61 1 0.000002785 0.000003819 0.000001648 62 1 0.000006018 -0.000003545 0.000002380 63 1 0.000002492 0.000005779 0.000006643 64 1 0.000001356 0.000012738 0.000010380 65 1 0.000001281 0.000006908 0.000004238 66 1 -0.000006164 0.000002390 -0.000006341 67 1 -0.000003411 -0.000003142 0.000001988 68 1 -0.000000111 0.000000420 -0.000000116 69 1 -0.000005472 -0.000001432 0.000000258 70 1 -0.000000196 -0.000000577 -0.000000252 71 1 0.000002040 0.000000628 -0.000004190 72 1 0.000003546 0.000002265 -0.000004086 73 1 0.000002430 -0.000001823 0.000000025 74 1 0.000000685 -0.000000696 0.000000146 75 1 0.000004601 -0.000002665 -0.000002518 76 1 -0.000003698 0.000002477 0.000003113 77 1 -0.000005234 -0.000006596 0.000000094 78 1 0.000006267 0.000003078 0.000002183 79 1 0.000001560 -0.000003773 -0.000001235 80 1 -0.000005782 -0.000004279 -0.000000606 81 1 -0.000002971 0.000005869 -0.000007133 82 1 -0.000002234 0.000004432 -0.000012082 83 1 -0.000000754 0.000000622 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032259 RMS 0.000010073 Leave Link 716 at Mon Jul 4 18:13:18 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000060167 RMS 0.000007997 Search for a local minimum. Step number 46 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79965D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -8.65D-07 DEPred=-5.23D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 8.68D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 0 ITU= 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 1 0 -1 0 -1 0 Eigenvalues --- 0.00007 0.00047 0.00279 0.00337 0.00460 Eigenvalues --- 0.00470 0.00476 0.00486 0.00504 0.00513 Eigenvalues --- 0.00521 0.00557 0.00876 0.01148 0.01251 Eigenvalues --- 0.01271 0.01301 0.01315 0.01340 0.01351 Eigenvalues --- 0.01386 0.01409 0.01418 0.01444 0.01467 Eigenvalues --- 0.01499 0.01524 0.01549 0.01624 0.01817 Eigenvalues --- 0.01875 0.01932 0.01943 0.01982 0.02006 Eigenvalues --- 0.02023 0.02038 0.02040 0.02046 0.02049 Eigenvalues --- 0.02053 0.02056 0.02066 0.02072 0.02084 Eigenvalues --- 0.02151 0.02285 0.02405 0.02671 0.02955 Eigenvalues --- 0.03131 0.03480 0.03842 0.06207 0.06908 Eigenvalues --- 0.06968 0.07009 0.07018 0.07026 0.07036 Eigenvalues --- 0.07047 0.07057 0.07061 0.07072 0.07085 Eigenvalues --- 0.07088 0.07093 0.07098 0.07111 0.07121 Eigenvalues --- 0.07121 0.07124 0.07141 0.07155 0.07159 Eigenvalues --- 0.07184 0.07219 0.07604 0.13297 0.14915 Eigenvalues --- 0.15632 0.15743 0.15809 0.15919 0.15944 Eigenvalues --- 0.15981 0.15991 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16011 0.16013 0.16026 0.16036 0.16048 Eigenvalues --- 0.16058 0.16099 0.16136 0.16146 0.16228 Eigenvalues --- 0.16245 0.16340 0.17988 0.18400 0.19541 Eigenvalues --- 0.20016 0.20504 0.21567 0.22856 0.23430 Eigenvalues --- 0.23462 0.23472 0.23486 0.23505 0.23514 Eigenvalues --- 0.23614 0.23869 0.23911 0.24050 0.24232 Eigenvalues --- 0.24571 0.24715 0.24750 0.24881 0.24985 Eigenvalues --- 0.24990 0.24995 0.24998 0.25021 0.25058 Eigenvalues --- 0.25169 0.25382 0.25688 0.28087 0.28649 Eigenvalues --- 0.28976 0.29479 0.29829 0.30047 0.30068 Eigenvalues --- 0.30247 0.30286 0.30307 0.30373 0.30400 Eigenvalues --- 0.30473 0.30560 0.31085 0.31229 0.32599 Eigenvalues --- 0.33196 0.33212 0.33241 0.33257 0.33304 Eigenvalues --- 0.33332 0.33348 0.33351 0.33369 0.33406 Eigenvalues --- 0.33414 0.33419 0.33421 0.33425 0.33434 Eigenvalues --- 0.33449 0.33456 0.33462 0.33472 0.33484 Eigenvalues --- 0.33494 0.33499 0.33523 0.33536 0.33552 Eigenvalues --- 0.33587 0.33610 0.33614 0.33673 0.33756 Eigenvalues --- 0.33844 0.33978 0.34000 0.34362 0.34463 Eigenvalues --- 0.34486 0.34522 0.34538 0.34549 0.34590 Eigenvalues --- 0.34692 0.34733 0.35340 0.35552 0.37806 Eigenvalues --- 0.38613 0.39374 0.40100 0.40790 0.41291 Eigenvalues --- 0.42353 0.42391 0.42941 0.43081 0.43742 Eigenvalues --- 0.44198 0.44407 0.44483 0.44695 0.44843 Eigenvalues --- 0.45062 0.45171 0.45188 0.45340 0.45509 Eigenvalues --- 0.45718 0.47047 0.48187 0.50560 0.63069 Eigenvalues --- 0.66524 0.78567 2.65983 Eigenvalue 1 is 6.70D-05 Eigenvector: D134 D131 D136 D133 D135 1 -0.35817 -0.35761 -0.34859 -0.34803 -0.34774 D132 D50 D47 D51 D52 1 -0.34719 0.21207 0.20970 0.20671 0.20605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-7.49319032D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.60D-07 SmlDif= 1.00D-05 RMS Error= 0.3531658271D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.70116 -0.89974 -0.47462 0.67644 -0.00323 Iteration 1 RMS(Cart)= 0.00273914 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 1.80D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46565 0.00001 0.00011 0.00002 0.00012 3.46577 R2 3.46489 -0.00000 -0.00004 0.00003 -0.00001 3.46488 R3 4.17176 0.00001 0.00014 -0.00001 0.00013 4.17189 R4 3.46556 0.00001 0.00013 0.00001 0.00015 3.46571 R5 3.46474 -0.00000 -0.00000 0.00003 0.00003 3.46477 R6 4.17131 0.00000 0.00011 0.00003 0.00014 4.17145 R7 2.68355 0.00001 0.00000 0.00003 0.00003 2.68358 R8 2.68877 0.00001 0.00003 -0.00001 0.00001 2.68878 R9 2.64734 -0.00002 -0.00003 -0.00001 -0.00005 2.64729 R10 2.85884 -0.00001 -0.00002 -0.00001 -0.00003 2.85881 R11 2.06090 0.00000 0.00002 -0.00001 0.00001 2.06090 R12 2.64020 0.00001 0.00006 -0.00001 0.00005 2.64025 R13 2.64132 -0.00001 -0.00003 -0.00002 -0.00005 2.64128 R14 2.85590 0.00000 0.00002 -0.00001 0.00002 2.85592 R15 2.06097 0.00000 0.00001 -0.00000 0.00000 2.06098 R16 2.64412 0.00001 0.00007 -0.00000 0.00007 2.64419 R17 2.86162 -0.00000 0.00002 -0.00002 0.00000 2.86162 R18 2.07432 0.00001 0.00006 -0.00000 0.00005 2.07437 R19 2.07562 0.00000 0.00000 -0.00000 -0.00000 2.07561 R20 2.07370 0.00000 0.00000 -0.00001 -0.00000 2.07370 R21 2.08028 0.00000 -0.00001 -0.00000 -0.00001 2.08027 R22 2.07443 0.00001 0.00005 -0.00001 0.00004 2.07447 R23 2.07422 0.00000 -0.00000 0.00000 0.00000 2.07422 R24 2.07569 0.00001 0.00005 -0.00001 0.00005 2.07574 R25 2.07251 0.00000 0.00003 -0.00001 0.00002 2.07253 R26 2.07697 -0.00001 -0.00002 -0.00001 -0.00003 2.07695 R27 2.68315 0.00001 -0.00009 -0.00001 -0.00009 2.68306 R28 2.68104 0.00001 0.00004 -0.00000 0.00004 2.68108 R29 2.64405 0.00000 0.00004 0.00001 0.00005 2.64410 R30 2.85744 -0.00001 0.00003 -0.00001 0.00002 2.85745 R31 2.06173 0.00000 0.00001 -0.00001 0.00001 2.06173 R32 2.64148 -0.00001 -0.00002 -0.00001 -0.00003 2.64145 R33 2.63785 0.00001 0.00006 0.00000 0.00006 2.63791 R34 2.85441 -0.00000 0.00001 -0.00000 0.00001 2.85442 R35 2.05895 -0.00000 0.00002 -0.00000 0.00001 2.05897 R36 2.64161 -0.00001 -0.00002 -0.00001 -0.00003 2.64158 R37 2.85409 -0.00002 -0.00002 -0.00002 -0.00004 2.85405 R38 2.07459 -0.00000 0.00002 -0.00000 0.00002 2.07461 R39 2.07297 0.00000 0.00002 -0.00001 0.00001 2.07298 R40 2.06888 0.00000 0.00001 -0.00000 0.00001 2.06889 R41 2.07638 0.00000 0.00004 -0.00001 0.00002 2.07640 R42 2.07311 0.00000 -0.00001 0.00000 -0.00001 2.07311 R43 2.07781 0.00000 0.00001 0.00000 0.00001 2.07782 R44 2.06922 -0.00000 -0.00001 -0.00000 -0.00002 2.06921 R45 2.07194 0.00000 0.00000 -0.00000 0.00000 2.07194 R46 2.07806 0.00000 0.00003 -0.00001 0.00002 2.07808 R47 2.68376 0.00000 -0.00008 0.00005 -0.00003 2.68373 R48 2.68857 0.00001 0.00011 -0.00007 0.00005 2.68862 R49 2.64718 -0.00001 0.00004 -0.00006 -0.00002 2.64716 R50 2.85889 -0.00001 -0.00004 -0.00002 -0.00007 2.85882 R51 2.06091 0.00000 0.00001 -0.00000 0.00000 2.06092 R52 2.64037 0.00001 -0.00002 0.00004 0.00002 2.64040 R53 2.64115 -0.00001 0.00005 -0.00006 -0.00001 2.64114 R54 2.85589 0.00000 0.00003 0.00001 0.00004 2.85592 R55 2.06096 0.00000 0.00002 -0.00001 0.00001 2.06096 R56 2.64427 0.00001 -0.00001 0.00005 0.00004 2.64431 R57 2.86159 0.00000 0.00004 -0.00002 0.00003 2.86161 R58 2.07429 0.00001 0.00004 0.00002 0.00006 2.07435 R59 2.07562 0.00000 0.00001 -0.00001 0.00000 2.07562 R60 2.07371 -0.00000 0.00000 -0.00001 -0.00001 2.07370 R61 2.08028 -0.00000 -0.00005 -0.00000 -0.00005 2.08023 R62 2.07455 0.00001 0.00002 0.00001 0.00003 2.07457 R63 2.07412 0.00000 0.00007 -0.00003 0.00004 2.07416 R64 2.07570 0.00001 0.00004 0.00000 0.00004 2.07574 R65 2.07251 0.00000 0.00002 -0.00001 0.00002 2.07253 R66 2.07697 -0.00001 -0.00001 -0.00001 -0.00003 2.07695 R67 2.68313 0.00001 -0.00006 -0.00000 -0.00006 2.68306 R68 2.68101 0.00001 0.00005 -0.00001 0.00004 2.68105 R69 2.64405 0.00000 0.00003 0.00001 0.00004 2.64409 R70 2.85744 -0.00001 0.00002 0.00000 0.00003 2.85746 R71 2.06173 0.00000 0.00001 -0.00000 0.00000 2.06173 R72 2.64148 -0.00001 -0.00001 -0.00001 -0.00002 2.64146 R73 2.63787 0.00001 0.00004 -0.00000 0.00004 2.63791 R74 2.85443 -0.00000 0.00001 -0.00001 0.00001 2.85444 R75 2.05896 -0.00000 0.00001 -0.00000 0.00001 2.05897 R76 2.64162 -0.00001 -0.00001 -0.00001 -0.00002 2.64159 R77 2.85408 -0.00001 -0.00002 -0.00001 -0.00003 2.85405 R78 2.07461 -0.00000 -0.00000 0.00000 -0.00000 2.07461 R79 2.07297 0.00000 0.00002 -0.00001 0.00001 2.07298 R80 2.06885 0.00001 0.00004 0.00000 0.00004 2.06889 R81 2.07781 0.00000 0.00001 0.00000 0.00001 2.07782 R82 2.07311 0.00000 -0.00001 0.00000 -0.00001 2.07310 R83 2.07640 0.00000 0.00003 -0.00001 0.00002 2.07642 R84 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06918 R85 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07194 R86 2.07808 0.00000 0.00003 -0.00001 0.00002 2.07810 A1 1.89121 -0.00004 -0.00021 -0.00012 -0.00033 1.89087 A2 2.02888 0.00002 0.00024 0.00006 0.00031 2.02919 A3 2.23581 0.00002 -0.00012 0.00002 -0.00011 2.23571 A4 1.89142 -0.00006 -0.00032 -0.00020 -0.00052 1.89091 A5 2.02852 0.00005 0.00031 0.00021 0.00052 2.02904 A6 2.23681 0.00001 -0.00034 -0.00002 -0.00036 2.23645 A7 2.16645 -0.00002 0.00010 0.00001 0.00011 2.16655 A8 2.03574 0.00002 -0.00009 -0.00001 -0.00010 2.03563 A9 2.08071 -0.00000 -0.00002 0.00000 -0.00002 2.08069 A10 2.07686 0.00001 0.00004 -0.00000 0.00004 2.07690 A11 2.15975 -0.00002 -0.00014 0.00001 -0.00013 2.15961 A12 2.04630 0.00001 0.00010 0.00000 0.00010 2.04639 A13 2.06801 0.00000 -0.00003 0.00001 -0.00001 2.06800 A14 2.13800 -0.00000 -0.00002 0.00000 -0.00002 2.13798 A15 2.07705 0.00000 0.00005 -0.00001 0.00003 2.07708 A16 2.05606 0.00001 0.00000 -0.00000 0.00000 2.05606 A17 2.11307 -0.00001 -0.00011 0.00002 -0.00009 2.11298 A18 2.11392 0.00000 0.00011 -0.00002 0.00009 2.11401 A19 2.08197 -0.00000 -0.00000 -0.00001 -0.00002 2.08195 A20 2.13125 0.00000 0.00001 0.00001 0.00002 2.13127 A21 2.06995 -0.00000 -0.00000 -0.00000 -0.00001 2.06995 A22 2.08342 -0.00001 -0.00001 -0.00001 -0.00002 2.08339 A23 2.13822 0.00003 0.00015 0.00004 0.00019 2.13840 A24 2.06150 -0.00003 -0.00014 -0.00002 -0.00016 2.06134 A25 1.94835 -0.00001 -0.00016 -0.00002 -0.00018 1.94818 A26 1.94697 0.00000 -0.00002 0.00003 0.00001 1.94698 A27 1.92432 0.00000 0.00008 0.00000 0.00008 1.92440 A28 1.85844 0.00000 0.00000 -0.00002 -0.00001 1.85843 A29 1.89961 0.00000 0.00001 0.00000 0.00002 1.89963 A30 1.88359 0.00000 0.00010 -0.00001 0.00009 1.88368 A31 1.93400 0.00001 0.00004 0.00003 0.00008 1.93407 A32 1.94041 -0.00000 -0.00006 0.00000 -0.00006 1.94036 A33 1.94122 -0.00000 -0.00002 -0.00001 -0.00003 1.94119 A34 1.87471 -0.00000 -0.00003 0.00001 -0.00003 1.87468 A35 1.87560 0.00000 0.00016 -0.00004 0.00012 1.87572 A36 1.89531 -0.00000 -0.00009 0.00001 -0.00008 1.89523 A37 1.94667 -0.00001 -0.00010 -0.00002 -0.00012 1.94654 A38 1.92690 -0.00000 -0.00003 -0.00002 -0.00005 1.92685 A39 1.93616 0.00001 0.00012 0.00002 0.00014 1.93631 A40 1.89245 0.00000 -0.00003 -0.00000 -0.00003 1.89242 A41 1.86172 0.00000 0.00003 0.00001 0.00004 1.86176 A42 1.89788 0.00000 0.00002 0.00000 0.00002 1.89790 A43 2.14201 0.00001 0.00005 -0.00003 0.00002 2.14203 A44 2.05416 -0.00001 -0.00008 0.00004 -0.00004 2.05412 A45 2.08612 -0.00000 0.00002 -0.00000 0.00002 2.08614 A46 2.07329 0.00000 0.00007 -0.00002 0.00005 2.07333 A47 2.15319 0.00002 -0.00007 0.00002 -0.00004 2.15315 A48 2.05670 -0.00002 -0.00000 -0.00000 -0.00000 2.05670 A49 2.06651 -0.00000 -0.00002 -0.00000 -0.00003 2.06648 A50 2.13627 -0.00000 -0.00008 0.00002 -0.00005 2.13622 A51 2.08035 0.00000 0.00010 -0.00002 0.00008 2.08043 A52 2.05893 0.00001 0.00001 -0.00000 0.00001 2.05894 A53 2.10464 0.00000 0.00013 -0.00002 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D175 0.85180 -0.00000 0.00211 -0.00134 0.00076 0.85256 D176 1.89285 -0.00000 0.00229 -0.00146 0.00083 1.89368 D177 -0.20028 0.00000 0.00221 -0.00140 0.00081 -0.19947 D178 -2.30946 0.00000 0.00225 -0.00146 0.00080 -2.30866 D179 0.01338 -0.00000 -0.00003 -0.00004 -0.00007 0.01331 D180 -3.10748 -0.00000 -0.00005 -0.00007 -0.00012 -3.10759 D181 -3.12562 0.00000 0.00001 -0.00001 -0.00000 -3.12563 D182 0.03671 -0.00000 -0.00001 -0.00004 -0.00006 0.03665 D183 0.99044 0.00000 -0.00023 0.00007 -0.00016 0.99028 D184 3.09142 -0.00000 -0.00020 0.00004 -0.00016 3.09127 D185 -1.08112 0.00000 -0.00023 0.00007 -0.00016 -1.08129 D186 -2.17248 0.00000 -0.00021 0.00011 -0.00010 -2.17258 D187 -0.07149 -0.00000 -0.00018 0.00007 -0.00010 -0.07160 D188 2.03915 0.00000 -0.00022 0.00010 -0.00011 2.03904 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.018041 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-9.256647D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 18:13:21 2016, MaxMem= 2147483648 cpu: 17.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.25D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661337 -0.895730 -0.520191 2 15 0 -1.660515 -0.895690 0.519271 3 6 0 3.354303 -1.524766 -0.201180 4 6 0 3.707007 -2.335091 0.910408 5 6 0 5.040902 -2.734872 1.063312 6 1 0 5.304663 -3.347577 1.926095 7 6 0 6.044044 -2.361621 0.165286 8 6 0 5.682684 -1.554875 -0.917375 9 1 0 6.447665 -1.244099 -1.629890 10 6 0 4.364197 -1.134631 -1.124427 11 6 0 2.725790 -2.774740 1.974613 12 1 0 2.028868 -1.969181 2.239834 13 6 0 7.468068 -2.834258 0.346278 14 1 0 7.627397 -3.798793 -0.159797 15 6 0 4.074095 -0.262407 -2.327830 16 1 0 3.808101 0.760694 -2.029391 17 6 0 1.698368 0.934889 -0.423701 18 6 0 2.457230 1.637121 0.549371 19 6 0 2.470743 3.035776 0.512799 20 1 0 3.052269 3.568991 1.266351 21 6 0 1.757970 3.766890 -0.441798 22 6 0 1.014873 3.058820 -1.387864 23 1 0 0.443833 3.606336 -2.137050 24 6 0 0.975787 1.661605 -1.404856 25 6 0 3.263158 0.951144 1.629353 26 1 0 4.216769 0.573005 1.238357 27 6 0 1.777585 5.277166 -0.425404 28 1 0 2.804338 5.659463 -0.342038 29 6 0 0.183078 0.971087 -2.489199 30 1 0 -0.560272 0.289986 -2.061991 31 6 0 -3.353292 -1.525608 0.201197 32 6 0 -3.706103 -2.335930 -0.910460 33 6 0 -5.039822 -2.736226 -1.062913 34 1 0 -5.303658 -3.348798 -1.925776 35 6 0 -6.042811 -2.363515 -0.164374 36 6 0 -5.681370 -1.556883 0.918249 37 1 0 -6.446242 -1.246534 1.631058 38 6 0 -4.362922 -1.136087 1.124864 39 6 0 -2.725087 -2.774865 -1.975157 40 1 0 -2.028362 -1.969088 -2.240187 41 6 0 -7.466732 -2.836425 -0.345485 42 1 0 -7.621709 -3.808642 0.147024 43 6 0 -4.072740 -0.263877 2.328256 44 1 0 -3.807170 0.759341 2.029834 45 6 0 -1.698582 0.934872 0.423180 46 6 0 -2.458002 1.636737 -0.549726 47 6 0 -2.472541 3.035367 -0.512850 48 1 0 -3.054520 3.568319 -1.266238 49 6 0 -1.760335 3.766786 0.441948 50 6 0 -1.016635 3.059061 1.387799 51 1 0 -0.445976 3.606834 2.137089 52 6 0 -0.976450 1.661867 1.404434 53 6 0 -3.263580 0.950357 -1.629719 54 1 0 -4.216855 0.571454 -1.238640 55 6 0 -1.781579 5.277057 0.426184 56 1 0 -1.220146 5.667088 -0.435005 57 6 0 -0.183245 0.971634 2.488595 58 1 0 0.560258 0.290818 2.061231 59 14 0 0.000400 -2.253830 0.000047 60 1 0 -1.329524 5.689954 1.336487 61 1 0 -2.809008 5.658259 0.346026 62 1 0 -4.948771 -0.216723 2.986413 63 1 0 -3.221043 -0.656202 2.901542 64 1 0 -7.709820 -2.964562 -1.408355 65 1 0 -8.179845 -2.126835 0.093464 66 1 0 -2.110286 -3.618722 -1.634069 67 1 0 -3.261366 -3.091174 -2.878784 68 1 0 -0.340091 1.706489 -3.111794 69 1 0 0.842322 0.365544 -3.127944 70 1 0 1.327691 5.689932 -1.336841 71 1 0 1.213121 5.666199 0.434255 72 1 0 3.477798 1.654162 2.443632 73 1 0 2.730851 0.088791 2.043603 74 1 0 0.339772 1.707214 3.111102 75 1 0 -0.842151 0.365844 3.127470 76 1 0 -3.478857 1.653347 -2.443851 77 1 0 -2.730708 0.088454 -2.044187 78 1 0 2.111220 -3.618541 1.632979 79 1 0 3.261861 -3.091371 2.878249 80 1 0 4.950325 -0.214906 -2.985696 81 1 0 3.222715 -0.654952 -2.901433 82 1 0 7.706467 -2.977186 1.408268 83 1 0 8.181840 -2.117059 -0.079105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244008 0.0644286 0.0495695 Leave Link 202 at Mon Jul 4 18:13:21 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9328235830 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1977894454 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7350341376 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 18:13:21 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0856928628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:19:04 2016, MaxMem= 2147483648 cpu: 2727.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:19:04 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000007 -0.000023 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 18:19:07 2016, MaxMem= 2147483648 cpu: 25.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93226355413 DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93226355413 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=2.86D-04 OVMax= 6.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 1.00D+00 E= -2369.93228277119 Delta-E= -0.000019217066 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93228277119 IErMin= 2 ErrMin= 7.77D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-02 0.993D+00 Coeff: 0.654D-02 0.993D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=7.90D-05 DE=-1.92D-05 OVMax= 3.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 9.85D-01 E= -2369.93228205170 Delta-E= 0.000000719498 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93228277119 IErMin= 2 ErrMin= 7.77D-06 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-07 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.730D+00 0.272D+00 Coeff: -0.229D-02 0.730D+00 0.272D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=8.43D-05 DE= 7.19D-07 OVMax= 3.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 9.98D-01 2.85D-01 E= -2369.93228286421 Delta-E= -0.000000812511 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228286421 IErMin= 4 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.409D+00 0.190D+00 0.403D+00 Coeff: -0.171D-02 0.409D+00 0.190D+00 0.403D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.66D-05 DE=-8.13D-07 OVMax= 7.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.99D-08 CP: 1.00D+00 1.00D+00 3.14D-01 4.85D-01 E= -2369.93228289442 Delta-E= -0.000000030213 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228289442 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-03 0.209D+00 0.104D+00 0.288D+00 0.400D+00 Coeff: -0.873D-03 0.209D+00 0.104D+00 0.288D+00 0.400D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=5.23D-06 DE=-3.02D-08 OVMax= 2.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 9.99D-01 3.14D-01 5.00D-01 5.68D-01 E= -2369.93228289782 Delta-E= -0.000000003403 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228289782 IErMin= 6 ErrMin= 7.92D-07 ErrMax= 7.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 3.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.694D-01 0.374D-01 0.131D+00 0.304D+00 0.458D+00 Coeff: -0.314D-03 0.694D-01 0.374D-01 0.131D+00 0.304D+00 0.458D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=3.30D-06 DE=-3.40D-09 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 9.99D-01 3.14D-01 5.25D-01 6.18D-01 CP: 4.80D-01 E= -2369.93228289852 Delta-E= -0.000000000700 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228289852 IErMin= 7 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-11 BMatP= 6.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-04 0.128D-01 0.862D-02 0.425D-01 0.144D+00 0.322D+00 Coeff-Com: 0.470D+00 Coeff: -0.812D-04 0.128D-01 0.862D-02 0.425D-01 0.144D+00 0.322D+00 Coeff: 0.470D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.55D-06 DE=-7.00D-10 OVMax= 4.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.43D-09 CP: 1.00D+00 9.99D-01 3.15D-01 5.23D-01 6.13D-01 CP: 5.74D-01 5.62D-01 E= -2369.93228289871 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93228289871 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 9.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.302D-02 0.289D-02 0.191D-01 0.785D-01 0.194D+00 Coeff-Com: 0.348D+00 0.354D+00 Coeff: -0.310D-04 0.302D-02 0.289D-02 0.191D-01 0.785D-01 0.194D+00 Coeff: 0.348D+00 0.354D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=6.73D-07 DE=-1.82D-10 OVMax= 2.60D-06 SCF Done: E(RB97D) = -2369.93228290 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0032 KE= 2.362484612921D+03 PE=-1.603900633959D+04 EE= 6.066854409636D+03 Leave Link 502 at Mon Jul 4 18:21:59 2016, MaxMem= 2147483648 cpu: 1360.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 18:22:00 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 18:22:01 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 18:22:39 2016, MaxMem= 2147483648 cpu: 307.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.03529647D-03 8.53683061D-01-8.29774206D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025849 -0.000021812 -0.000030656 2 15 -0.000019317 -0.000024900 0.000029731 3 6 -0.000011159 0.000029457 0.000040993 4 6 -0.000020182 -0.000032567 -0.000021547 5 6 0.000025960 -0.000002403 -0.000009428 6 1 0.000000362 0.000002754 -0.000003170 7 6 -0.000002952 0.000025399 0.000013333 8 6 -0.000015241 -0.000005781 -0.000024327 9 1 -0.000000815 -0.000003024 -0.000007322 10 6 0.000030151 -0.000003360 -0.000001821 11 6 -0.000000045 0.000003441 0.000005043 12 1 0.000004330 0.000003662 -0.000001693 13 6 0.000002567 0.000008253 -0.000003809 14 1 -0.000000989 -0.000009713 -0.000013055 15 6 -0.000002889 -0.000004570 0.000003292 16 1 -0.000003852 0.000001251 -0.000004252 17 6 -0.000005959 -0.000003399 0.000036003 18 6 -0.000013670 -0.000006633 -0.000024186 19 6 0.000005461 0.000002095 0.000002646 20 1 0.000003474 -0.000000651 -0.000000414 21 6 0.000001957 -0.000008563 0.000001342 22 6 -0.000003597 -0.000001862 0.000007331 23 1 -0.000006259 -0.000000518 -0.000004355 24 6 0.000007084 0.000015838 -0.000013787 25 6 -0.000003408 0.000011035 -0.000002632 26 1 0.000005392 0.000001752 -0.000004109 27 6 -0.000007818 -0.000007746 -0.000008481 28 1 0.000001268 0.000001887 0.000000403 29 6 -0.000008086 -0.000007268 -0.000004385 30 1 -0.000003654 0.000005954 -0.000003342 31 6 0.000015435 0.000018572 -0.000030926 32 6 0.000016839 -0.000017879 0.000028117 33 6 -0.000018714 0.000003063 0.000007137 34 1 -0.000000610 0.000004239 0.000002078 35 6 0.000002309 0.000026859 -0.000005593 36 6 0.000010956 0.000002156 0.000018361 37 1 0.000000522 -0.000000001 0.000007698 38 6 -0.000025948 0.000003180 -0.000003143 39 6 0.000000468 -0.000005663 -0.000008392 40 1 -0.000002838 0.000004908 0.000001922 41 6 -0.000003852 0.000011327 0.000003243 42 1 0.000003733 -0.000009547 0.000010498 43 6 0.000002775 -0.000007466 -0.000003412 44 1 0.000006905 0.000000856 0.000003090 45 6 0.000004507 -0.000011324 -0.000030697 46 6 0.000016255 0.000004298 0.000027763 47 6 -0.000004825 -0.000003411 -0.000005140 48 1 -0.000003522 0.000000170 0.000001278 49 6 -0.000002060 -0.000008079 0.000000080 50 6 -0.000001816 -0.000001276 -0.000003090 51 1 0.000006623 0.000000743 0.000003475 52 6 -0.000002041 0.000016533 0.000005116 53 6 0.000000964 0.000009586 -0.000001379 54 1 -0.000004807 0.000004315 0.000002397 55 6 0.000007678 -0.000004493 0.000010550 56 1 -0.000004070 0.000000535 0.000000322 57 6 0.000009648 -0.000007190 0.000004421 58 1 0.000002429 0.000005572 0.000001872 59 14 -0.000011064 0.000004303 0.000001622 60 1 0.000000878 0.000002561 0.000001658 61 1 -0.000001644 0.000001154 -0.000000667 62 1 0.000001674 -0.000001448 0.000005038 63 1 0.000004590 0.000001802 0.000006941 64 1 -0.000001302 -0.000000247 0.000000723 65 1 -0.000002775 -0.000009838 0.000002676 66 1 -0.000003859 0.000003887 0.000000892 67 1 -0.000003425 -0.000003758 -0.000000361 68 1 -0.000000483 -0.000003124 0.000000394 69 1 -0.000002074 0.000000456 0.000000847 70 1 -0.000001473 0.000002266 -0.000002463 71 1 0.000003832 -0.000001132 -0.000000254 72 1 0.000002702 -0.000001254 -0.000000882 73 1 0.000000947 0.000001355 -0.000003245 74 1 -0.000000472 -0.000002037 0.000000489 75 1 0.000000472 0.000002608 0.000001742 76 1 -0.000004175 -0.000000057 0.000001161 77 1 0.000000568 0.000003520 -0.000000674 78 1 0.000001519 0.000002619 -0.000002173 79 1 0.000002383 -0.000003085 0.000000810 80 1 -0.000001617 -0.000001780 -0.000004594 81 1 -0.000004831 0.000000155 -0.000007229 82 1 -0.000000917 -0.000002239 -0.000005114 83 1 0.000003640 -0.000005278 0.000001671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040993 RMS 0.000010214 Leave Link 716 at Mon Jul 4 18:22:39 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030384 RMS 0.000006678 Search for a local minimum. Step number 47 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66781D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 10 9 12 11 14 13 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -5.54D-07 DEPred=-9.26D-08 R= 5.99D+00 Trust test= 5.99D+00 RLast= 1.71D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 1 ITU= 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00052 0.00151 0.00278 0.00462 Eigenvalues --- 0.00474 0.00477 0.00487 0.00504 0.00513 Eigenvalues --- 0.00521 0.00557 0.00925 0.01150 0.01252 Eigenvalues --- 0.01260 0.01304 0.01313 0.01351 0.01374 Eigenvalues --- 0.01389 0.01417 0.01444 0.01452 0.01476 Eigenvalues --- 0.01495 0.01512 0.01577 0.01607 0.01817 Eigenvalues --- 0.01846 0.01942 0.01946 0.01987 0.02013 Eigenvalues --- 0.02037 0.02039 0.02040 0.02048 0.02051 Eigenvalues --- 0.02054 0.02060 0.02067 0.02084 0.02131 Eigenvalues --- 0.02171 0.02309 0.02367 0.02778 0.02922 Eigenvalues --- 0.03064 0.03517 0.03838 0.06194 0.06954 Eigenvalues --- 0.06987 0.07005 0.07018 0.07026 0.07041 Eigenvalues --- 0.07049 0.07051 0.07060 0.07072 0.07087 Eigenvalues --- 0.07088 0.07092 0.07097 0.07112 0.07121 Eigenvalues --- 0.07123 0.07134 0.07149 0.07155 0.07159 Eigenvalues --- 0.07182 0.07225 0.07626 0.13303 0.15019 Eigenvalues --- 0.15642 0.15785 0.15812 0.15917 0.15948 Eigenvalues --- 0.15980 0.15987 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16012 0.16024 0.16029 0.16040 0.16049 Eigenvalues --- 0.16061 0.16104 0.16122 0.16141 0.16227 Eigenvalues --- 0.16271 0.16436 0.17828 0.18526 0.19549 Eigenvalues --- 0.20079 0.20624 0.21530 0.22771 0.23460 Eigenvalues --- 0.23468 0.23480 0.23486 0.23504 0.23513 Eigenvalues --- 0.23748 0.23899 0.23922 0.24027 0.24291 Eigenvalues --- 0.24390 0.24713 0.24826 0.24889 0.24989 Eigenvalues --- 0.24994 0.24997 0.25007 0.25028 0.25065 Eigenvalues --- 0.25077 0.25290 0.25965 0.28120 0.28734 Eigenvalues --- 0.29032 0.29504 0.29903 0.30070 0.30082 Eigenvalues --- 0.30249 0.30291 0.30300 0.30377 0.30402 Eigenvalues --- 0.30480 0.30678 0.31047 0.31309 0.32159 Eigenvalues --- 0.33194 0.33221 0.33248 0.33282 0.33304 Eigenvalues --- 0.33314 0.33348 0.33351 0.33369 0.33405 Eigenvalues --- 0.33417 0.33420 0.33421 0.33426 0.33433 Eigenvalues --- 0.33456 0.33459 0.33464 0.33472 0.33489 Eigenvalues --- 0.33498 0.33499 0.33523 0.33543 0.33552 Eigenvalues --- 0.33586 0.33609 0.33619 0.33648 0.33763 Eigenvalues --- 0.33823 0.33981 0.34006 0.34188 0.34380 Eigenvalues --- 0.34464 0.34492 0.34534 0.34542 0.34556 Eigenvalues --- 0.34690 0.34733 0.35434 0.35593 0.37850 Eigenvalues --- 0.39063 0.39381 0.40190 0.40802 0.41339 Eigenvalues --- 0.42381 0.42451 0.42910 0.43087 0.44051 Eigenvalues --- 0.44204 0.44474 0.44531 0.44703 0.44845 Eigenvalues --- 0.45060 0.45171 0.45179 0.45287 0.45514 Eigenvalues --- 0.45689 0.47742 0.48952 0.51005 0.62964 Eigenvalues --- 0.66508 0.79892 2.64776 Eigenvalue 1 is 5.09D-05 Eigenvector: D131 D134 D133 D132 D136 1 -0.36533 -0.36463 -0.35536 -0.35486 -0.35465 D135 D50 D47 D51 D52 1 -0.35415 0.19920 0.19670 0.19409 0.19357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.73818690D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.03D-07 SmlDif= 1.00D-05 RMS Error= 0.3627148969D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97529 0.73766 -0.99082 -0.10697 0.38484 Iteration 1 RMS(Cart)= 0.00237112 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 2.66D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46577 -0.00001 0.00009 -0.00002 0.00007 3.46585 R2 3.46488 0.00000 -0.00003 0.00002 -0.00002 3.46486 R3 4.17189 -0.00001 0.00014 -0.00007 0.00007 4.17195 R4 3.46571 -0.00000 0.00012 -0.00001 0.00011 3.46582 R5 3.46477 0.00001 -0.00001 0.00004 0.00003 3.46480 R6 4.17145 -0.00000 0.00008 -0.00002 0.00006 4.17151 R7 2.68358 0.00002 -0.00004 0.00002 -0.00002 2.68356 R8 2.68878 -0.00002 0.00006 -0.00003 0.00003 2.68881 R9 2.64729 -0.00002 0.00001 -0.00002 -0.00001 2.64728 R10 2.85881 -0.00001 -0.00001 -0.00002 -0.00003 2.85878 R11 2.06090 -0.00000 0.00001 -0.00001 0.00000 2.06091 R12 2.64025 0.00001 0.00002 -0.00001 0.00001 2.64026 R13 2.64128 -0.00002 0.00002 -0.00001 0.00000 2.64128 R14 2.85592 -0.00000 0.00002 -0.00001 0.00000 2.85592 R15 2.06098 -0.00000 0.00001 -0.00000 0.00000 2.06098 R16 2.64419 0.00001 0.00003 -0.00001 0.00002 2.64421 R17 2.86162 -0.00000 0.00003 -0.00003 -0.00000 2.86162 R18 2.07437 0.00000 0.00005 -0.00000 0.00004 2.07441 R19 2.07561 -0.00000 0.00000 -0.00001 -0.00001 2.07561 R20 2.07370 -0.00000 0.00001 -0.00001 -0.00000 2.07369 R21 2.08027 0.00000 -0.00000 0.00000 0.00000 2.08027 R22 2.07447 0.00000 0.00002 -0.00002 -0.00000 2.07447 R23 2.07422 -0.00000 0.00001 0.00000 0.00002 2.07424 R24 2.07574 0.00000 0.00004 -0.00000 0.00004 2.07578 R25 2.07253 -0.00000 0.00002 -0.00001 0.00001 2.07254 R26 2.07695 -0.00001 -0.00001 -0.00002 -0.00003 2.07692 R27 2.68306 0.00003 -0.00008 0.00002 -0.00006 2.68300 R28 2.68108 -0.00000 0.00005 -0.00001 0.00004 2.68113 R29 2.64410 -0.00001 0.00004 -0.00000 0.00004 2.64414 R30 2.85745 -0.00001 0.00003 -0.00002 0.00001 2.85747 R31 2.06173 -0.00000 0.00001 -0.00001 0.00000 2.06174 R32 2.64145 -0.00001 -0.00001 -0.00002 -0.00003 2.64142 R33 2.63791 -0.00001 0.00005 -0.00000 0.00004 2.63795 R34 2.85442 -0.00000 0.00001 -0.00001 -0.00000 2.85442 R35 2.05897 -0.00001 0.00001 -0.00000 0.00001 2.05898 R36 2.64158 -0.00001 -0.00001 -0.00001 -0.00003 2.64156 R37 2.85405 -0.00001 -0.00001 -0.00002 -0.00003 2.85402 R38 2.07461 -0.00000 0.00002 -0.00001 0.00001 2.07462 R39 2.07298 -0.00000 0.00002 -0.00001 0.00001 2.07299 R40 2.06889 -0.00000 0.00001 -0.00001 0.00000 2.06889 R41 2.07640 -0.00000 0.00003 -0.00002 0.00002 2.07642 R42 2.07311 -0.00000 -0.00001 0.00000 -0.00000 2.07310 R43 2.07782 0.00000 0.00000 0.00000 0.00000 2.07783 R44 2.06921 -0.00000 -0.00001 -0.00001 -0.00002 2.06919 R45 2.07194 -0.00000 0.00001 -0.00000 0.00000 2.07194 R46 2.07808 0.00000 0.00003 -0.00001 0.00001 2.07809 R47 2.68373 0.00001 -0.00001 0.00008 0.00007 2.68380 R48 2.68862 -0.00001 0.00006 -0.00012 -0.00006 2.68856 R49 2.64716 -0.00002 -0.00001 -0.00010 -0.00011 2.64705 R50 2.85882 -0.00001 -0.00003 -0.00003 -0.00005 2.85877 R51 2.06092 -0.00000 0.00001 -0.00000 0.00001 2.06092 R52 2.64040 0.00000 0.00003 0.00007 0.00011 2.64050 R53 2.64114 -0.00001 -0.00001 -0.00009 -0.00010 2.64104 R54 2.85592 0.00000 0.00002 0.00000 0.00002 2.85595 R55 2.06096 -0.00000 0.00001 -0.00001 -0.00000 2.06096 R56 2.64431 0.00001 0.00004 0.00008 0.00012 2.64443 R57 2.86161 -0.00001 0.00004 -0.00003 0.00001 2.86163 R58 2.07435 0.00000 0.00003 0.00002 0.00005 2.07440 R59 2.07562 -0.00000 0.00001 -0.00001 -0.00000 2.07561 R60 2.07370 -0.00000 0.00000 -0.00001 -0.00001 2.07369 R61 2.08023 0.00001 -0.00003 0.00003 -0.00001 2.08023 R62 2.07457 -0.00000 0.00005 0.00001 0.00006 2.07463 R63 2.07416 -0.00001 0.00003 -0.00006 -0.00003 2.07413 R64 2.07574 -0.00000 0.00003 0.00001 0.00004 2.07578 R65 2.07253 -0.00000 0.00002 -0.00001 0.00001 2.07254 R66 2.07695 -0.00001 -0.00000 -0.00002 -0.00002 2.07692 R67 2.68306 0.00002 -0.00006 0.00002 -0.00004 2.68303 R68 2.68105 -0.00000 0.00004 -0.00001 0.00003 2.68108 R69 2.64409 -0.00001 0.00003 -0.00001 0.00003 2.64411 R70 2.85746 -0.00001 0.00002 -0.00002 0.00000 2.85746 R71 2.06173 -0.00000 0.00001 -0.00001 0.00000 2.06174 R72 2.64146 -0.00001 -0.00001 -0.00001 -0.00002 2.64144 R73 2.63791 -0.00001 0.00004 -0.00001 0.00003 2.63794 R74 2.85444 -0.00000 0.00001 -0.00001 -0.00000 2.85444 R75 2.05897 -0.00000 0.00001 -0.00001 0.00001 2.05898 R76 2.64159 -0.00000 -0.00001 -0.00001 -0.00002 2.64158 R77 2.85405 -0.00001 -0.00001 -0.00002 -0.00003 2.85402 R78 2.07461 -0.00000 0.00000 -0.00001 -0.00000 2.07461 R79 2.07298 -0.00000 0.00002 -0.00001 0.00001 2.07298 R80 2.06889 -0.00000 0.00003 -0.00001 0.00003 2.06892 R81 2.07782 0.00000 0.00000 -0.00000 0.00000 2.07782 R82 2.07310 -0.00000 -0.00001 0.00000 -0.00001 2.07309 R83 2.07642 -0.00000 0.00003 -0.00001 0.00002 2.07644 R84 2.06918 -0.00000 0.00000 -0.00001 -0.00000 2.06918 R85 2.07194 -0.00000 0.00000 -0.00000 0.00000 2.07194 R86 2.07810 -0.00000 0.00003 -0.00002 0.00001 2.07811 A1 1.89087 -0.00003 -0.00013 -0.00011 -0.00024 1.89064 A2 2.02919 0.00001 0.00014 0.00002 0.00016 2.02935 A3 2.23571 0.00003 -0.00014 0.00017 0.00002 2.23573 A4 1.89091 -0.00003 -0.00023 -0.00017 -0.00040 1.89051 A5 2.02904 0.00002 0.00024 0.00017 0.00041 2.02945 A6 2.23645 0.00001 -0.00030 0.00008 -0.00022 2.23623 A7 2.16655 -0.00003 0.00009 -0.00005 0.00004 2.16659 A8 2.03563 0.00002 -0.00008 0.00003 -0.00005 2.03558 A9 2.08069 0.00000 -0.00002 0.00001 -0.00000 2.08069 A10 2.07690 0.00000 0.00003 -0.00001 0.00002 2.07692 A11 2.15961 -0.00002 -0.00009 -0.00001 -0.00010 2.15951 A12 2.04639 0.00001 0.00006 0.00002 0.00008 2.04647 A13 2.06800 0.00000 -0.00002 0.00002 -0.00000 2.06800 A14 2.13798 -0.00000 -0.00001 0.00000 -0.00001 2.13797 A15 2.07708 0.00000 0.00003 -0.00002 0.00001 2.07709 A16 2.05606 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-0.00004 -0.00006 3.13674 D156 0.00681 -0.00000 -0.00009 0.00004 -0.00004 0.00677 D157 -0.00903 -0.00000 -0.00000 -0.00001 -0.00001 -0.00904 D158 -3.13902 0.00000 -0.00006 0.00006 0.00000 -3.13902 D159 1.37547 0.00000 0.00016 0.00009 0.00024 1.37571 D160 -2.80884 0.00000 0.00021 0.00007 0.00028 -2.80856 D161 -0.70222 0.00000 0.00023 0.00006 0.00030 -0.70192 D162 -1.76168 0.00000 0.00013 0.00006 0.00019 -1.76148 D163 0.33720 0.00000 0.00018 0.00005 0.00023 0.33743 D164 2.44382 -0.00000 0.00020 0.00004 0.00025 2.44407 D165 -0.00371 -0.00000 0.00010 -0.00007 0.00002 -0.00369 D166 3.11891 -0.00000 0.00022 -0.00019 0.00003 3.11894 D167 -3.13362 0.00000 0.00004 0.00000 0.00004 -3.13357 D168 -0.01099 -0.00000 0.00016 -0.00011 0.00005 -0.01094 D169 3.13236 0.00000 -0.00008 0.00006 -0.00001 3.13235 D170 -0.00656 0.00000 -0.00005 0.00009 0.00003 -0.00652 D171 0.00991 0.00000 -0.00021 0.00018 -0.00002 0.00988 D172 -3.12901 0.00000 -0.00018 0.00021 0.00003 -3.12899 D173 -1.22828 -0.00000 0.00185 -0.00116 0.00069 -1.22759 D174 2.96176 0.00000 0.00178 -0.00111 0.00068 2.96244 D175 0.85256 0.00000 0.00182 -0.00115 0.00067 0.85323 D176 1.89368 -0.00000 0.00198 -0.00129 0.00069 1.89437 D177 -0.19947 -0.00000 0.00191 -0.00123 0.00069 -0.19878 D178 -2.30866 -0.00000 0.00195 -0.00127 0.00068 -2.30799 D179 0.01331 -0.00000 0.00000 -0.00007 -0.00007 0.01324 D180 -3.10759 -0.00000 -0.00003 -0.00012 -0.00015 -3.10774 D181 -3.12563 -0.00000 0.00003 -0.00005 -0.00002 -3.12565 D182 0.03665 -0.00000 -0.00001 -0.00009 -0.00010 0.03655 D183 0.99028 0.00000 -0.00017 0.00001 -0.00016 0.99012 D184 3.09127 -0.00000 -0.00013 -0.00003 -0.00016 3.09110 D185 -1.08129 0.00000 -0.00016 0.00000 -0.00016 -1.08144 D186 -2.17258 0.00000 -0.00014 0.00006 -0.00008 -2.17266 D187 -0.07160 -0.00000 -0.00010 0.00002 -0.00008 -0.07168 D188 2.03904 0.00000 -0.00013 0.00005 -0.00008 2.03896 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.026626 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-2.448280D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 18:22:42 2016, MaxMem= 2147483648 cpu: 17.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.05D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661352 -0.896254 -0.520554 2 15 0 -1.660480 -0.896702 0.519613 3 6 0 3.354524 -1.524987 -0.201818 4 6 0 3.707581 -2.335394 0.909585 5 6 0 5.041778 -2.734015 1.062838 6 1 0 5.305776 -3.346797 1.925496 7 6 0 6.044894 -2.359582 0.165269 8 6 0 5.683139 -1.552989 -0.917377 9 1 0 6.448042 -1.241494 -1.629666 10 6 0 4.364340 -1.133853 -1.124755 11 6 0 2.726311 -2.776185 1.973246 12 1 0 2.029422 -1.970811 2.239208 13 6 0 7.469308 -2.830894 0.346662 14 1 0 7.630188 -3.794447 -0.160795 15 6 0 4.074005 -0.261567 -2.328056 16 1 0 3.809089 0.761789 -2.029448 17 6 0 1.698412 0.934334 -0.423620 18 6 0 2.457186 1.636317 0.549654 19 6 0 2.470900 3.034997 0.513322 20 1 0 3.052375 3.567981 1.267080 21 6 0 1.758338 3.766330 -0.441241 22 6 0 1.015210 3.058479 -1.387479 23 1 0 0.444279 3.606207 -2.136600 24 6 0 0.975944 1.661286 -1.404715 25 6 0 3.262817 0.950083 1.629703 26 1 0 4.216595 0.572188 1.238858 27 6 0 1.778090 5.276603 -0.424741 28 1 0 2.804919 5.658818 -0.341807 29 6 0 0.183181 0.971074 -2.489189 30 1 0 -0.560089 0.289789 -2.062160 31 6 0 -3.353593 -1.526068 0.201900 32 6 0 -3.707070 -2.336336 -0.909632 33 6 0 -5.041219 -2.734810 -1.062566 34 1 0 -5.305486 -3.347316 -1.925349 35 6 0 -6.044101 -2.360468 -0.164500 36 6 0 -5.681919 -1.554443 0.918262 37 1 0 -6.446599 -1.243246 1.630905 38 6 0 -4.362930 -1.135363 1.125336 39 6 0 -2.726001 -2.776976 -1.973535 40 1 0 -2.029406 -1.971467 -2.239822 41 6 0 -7.468635 -2.831225 -0.346514 42 1 0 -7.623002 -3.807757 0.137567 43 6 0 -4.072201 -0.263611 2.328934 44 1 0 -3.807636 0.759960 2.030755 45 6 0 -1.698637 0.933859 0.423245 46 6 0 -2.457887 1.635548 -0.549891 47 6 0 -2.472371 3.034201 -0.513346 48 1 0 -3.054193 3.566982 -1.266976 49 6 0 -1.760282 3.765771 0.441409 50 6 0 -1.016748 3.058202 1.387531 51 1 0 -0.446180 3.606139 2.136776 52 6 0 -0.976578 1.661020 1.404455 53 6 0 -3.263314 0.948956 -1.629864 54 1 0 -4.216753 0.570367 -1.238885 55 6 0 -1.781398 5.276042 0.425429 56 1 0 -1.220390 5.665885 -0.436123 57 6 0 -0.183416 0.971001 2.488761 58 1 0 0.560025 0.290036 2.061530 59 14 0 0.000502 -2.254529 -0.000351 60 1 0 -1.328822 5.689005 1.335439 61 1 0 -2.808834 5.657353 0.345746 62 1 0 -4.947700 -0.217360 2.987873 63 1 0 -3.219733 -0.655626 2.901262 64 1 0 -7.714116 -2.949894 -1.409965 65 1 0 -8.180394 -2.125137 0.100164 66 1 0 -2.111032 -3.620086 -1.630912 67 1 0 -3.262125 -3.094893 -2.876682 68 1 0 -0.340071 1.706649 -3.111511 69 1 0 0.842405 0.365763 -3.128189 70 1 0 1.327824 5.689444 -1.335957 71 1 0 1.214063 5.665643 0.435204 72 1 0 3.477119 1.652877 2.444270 73 1 0 2.730473 0.087528 2.043488 74 1 0 0.339665 1.706694 3.111081 75 1 0 -0.842331 0.365395 3.127812 76 1 0 -3.478225 1.651694 -2.444313 77 1 0 -2.730475 0.086783 -2.043846 78 1 0 2.111688 -3.619548 1.630635 79 1 0 3.262266 -3.093786 2.876607 80 1 0 4.949818 -0.214803 -2.986541 81 1 0 3.221899 -0.653433 -2.901019 82 1 0 7.707013 -2.975152 1.408627 83 1 0 8.182598 -2.112205 -0.077032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244587 0.0644156 0.0495699 Leave Link 202 at Mon Jul 4 18:22:42 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.9969287915 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978015573 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.7991272342 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 18:22:42 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0853817344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:25:26 2016, MaxMem= 2147483648 cpu: 1304.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:25:26 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000021 -0.000012 0.000018 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58330128468 Leave Link 401 at Mon Jul 4 18:25:41 2016, MaxMem= 2147483648 cpu: 113.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93204681098 DIIS: error= 9.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93204681098 IErMin= 1 ErrMin= 9.15D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=2.95D-03 OVMax= 1.04D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.57D-05 CP: 1.00D+00 E= -2369.93208172465 Delta-E= -0.000034913667 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93208172465 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 2.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-02 0.991D+00 Coeff: 0.883D-02 0.991D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=2.76D-04 DE=-3.49D-05 OVMax= 9.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93227016479 Delta-E= -0.000188440140 Rises=F Damp=F DIIS: error= 6.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227016479 IErMin= 1 ErrMin= 6.25D-05 ErrMax= 6.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-06 BMatP= 9.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=2.76D-04 DE=-1.88D-04 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 E= -2369.93227140565 Delta-E= -0.000001240865 Rises=F Damp=F DIIS: error= 8.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93227140565 IErMin= 1 ErrMin= 6.25D-05 ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 9.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D+00 0.517D+00 Coeff: 0.483D+00 0.517D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=9.00D-04 DE=-1.24D-06 OVMax= 3.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.51D-06 CP: 1.00D+00 9.85D-01 E= -2369.93226628873 Delta-E= 0.000005116925 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93227140565 IErMin= 1 ErrMin= 6.25D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 8.96D-06 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: 0.217D-01 0.542D+00 0.436D+00 Coeff-En: 0.000D+00 0.560D+00 0.440D+00 Coeff: 0.105D-01 0.551D+00 0.438D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=3.70D-04 DE= 5.12D-06 OVMax= 1.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.02D+00 5.25D-01 E= -2369.93228223473 Delta-E= -0.000015946006 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228223473 IErMin= 4 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-07 BMatP= 8.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.369D+00 0.308D+00 0.336D+00 Coeff: -0.136D-01 0.369D+00 0.308D+00 0.336D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.61D-07 MaxDP=1.16D-04 DE=-1.59D-05 OVMax= 4.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 1.02D+00 4.82D-01 5.17D-01 E= -2369.93228306908 Delta-E= -0.000000834345 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228306908 IErMin= 5 ErrMin= 8.00D-06 ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 7.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.216D+00 0.181D+00 0.233D+00 0.380D+00 Coeff: -0.104D-01 0.216D+00 0.181D+00 0.233D+00 0.380D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.74D-05 DE=-8.34D-07 OVMax= 9.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.02D+00 4.91D-01 5.47D-01 7.62D-01 E= -2369.93228311677 Delta-E= -0.000000047688 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228311677 IErMin= 6 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.682D-01 0.577D-01 0.897D-01 0.273D+00 0.515D+00 Coeff: -0.366D-02 0.682D-01 0.577D-01 0.897D-01 0.273D+00 0.515D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=9.74D-06 DE=-4.77D-08 OVMax= 2.99D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.30D-08 CP: 1.00D+00 1.02D+00 4.90D-01 5.46D-01 7.90D-01 CP: 7.17D-01 E= -2369.93228312187 Delta-E= -0.000000005099 Rises=F Damp=F DIIS: error= 8.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228312187 IErMin= 7 ErrMin= 8.25D-07 ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.234D-01 0.201D-01 0.371D-01 0.153D+00 0.366D+00 Coeff-Com: 0.402D+00 Coeff: -0.137D-02 0.234D-01 0.201D-01 0.371D-01 0.153D+00 0.366D+00 Coeff: 0.402D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=4.06D-06 DE=-5.10D-09 OVMax= 1.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.02D+00 4.89D-01 5.49D-01 7.91D-01 CP: 7.12D-01 5.79D-01 E= -2369.93228312289 Delta-E= -0.000000001022 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93228312289 IErMin= 8 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 9.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-03 0.910D-02 0.791D-02 0.165D-01 0.786D-01 0.206D+00 Coeff-Com: 0.304D+00 0.379D+00 Coeff: -0.590D-03 0.910D-02 0.791D-02 0.165D-01 0.786D-01 0.206D+00 Coeff: 0.304D+00 0.379D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.39D-06 DE=-1.02D-09 OVMax= 8.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.02D+00 4.89D-01 5.49D-01 7.93D-01 CP: 7.10D-01 6.62D-01 5.76D-01 E= -2369.93228312296 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93228312296 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.295D-02 0.265D-02 0.632D-02 0.338D-01 0.971D-01 Coeff-Com: 0.168D+00 0.302D+00 0.388D+00 Coeff: -0.228D-03 0.295D-02 0.265D-02 0.632D-02 0.338D-01 0.971D-01 Coeff: 0.168D+00 0.302D+00 0.388D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=9.57D-07 DE=-7.00D-11 OVMax= 3.42D-06 SCF Done: E(RB97D) = -2369.93228312 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0032 KE= 2.362484275759D+03 PE=-1.603913388499D+04 EE= 6.066918198878D+03 Leave Link 502 at Mon Jul 4 18:29:21 2016, MaxMem= 2147483648 cpu: 1738.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 18:29:22 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 18:29:22 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 18:30:00 2016, MaxMem= 2147483648 cpu: 305.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-9.99812863D-04 8.54360105D-01-3.42473212D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000022617 -0.000032462 -0.000030357 2 15 -0.000003387 -0.000027162 0.000036656 3 6 -0.000015493 0.000052362 0.000047172 4 6 -0.000017657 -0.000035440 -0.000026083 5 6 0.000029331 -0.000007032 -0.000006094 6 1 -0.000000912 0.000005836 -0.000003074 7 6 -0.000000300 0.000021752 0.000016308 8 6 -0.000012320 -0.000015095 -0.000022596 9 1 -0.000000507 -0.000001564 -0.000010635 10 6 0.000024721 -0.000011477 -0.000005642 11 6 0.000002990 0.000010621 0.000002528 12 1 0.000002447 -0.000005320 -0.000001780 13 6 -0.000000152 0.000014297 -0.000006039 14 1 0.000001178 -0.000009386 -0.000013966 15 6 -0.000000785 0.000007848 -0.000006848 16 1 -0.000000393 -0.000005570 0.000001315 17 6 0.000013545 0.000004892 0.000059322 18 6 -0.000019321 0.000001437 -0.000042935 19 6 0.000006732 -0.000009178 0.000001273 20 1 0.000004624 0.000001798 0.000002443 21 6 0.000014346 -0.000008800 0.000017893 22 6 -0.000007887 0.000008332 0.000002094 23 1 -0.000007612 -0.000003207 -0.000005370 24 6 -0.000002429 0.000013487 -0.000031203 25 6 -0.000010816 0.000012141 0.000004433 26 1 0.000007774 0.000000887 -0.000008128 27 6 -0.000015351 -0.000007310 -0.000016333 28 1 0.000004269 0.000000586 0.000002359 29 6 -0.000012133 -0.000014386 0.000005613 30 1 -0.000000227 0.000006053 -0.000005235 31 6 0.000018043 0.000030181 -0.000050880 32 6 0.000011459 -0.000020804 0.000028914 33 6 -0.000019838 -0.000001580 0.000006475 34 1 0.000001185 0.000009104 0.000002309 35 6 0.000000326 0.000015862 -0.000010257 36 6 0.000006271 -0.000007194 0.000018771 37 1 0.000000709 0.000004374 0.000011177 38 6 -0.000017886 -0.000003912 0.000003145 39 6 -0.000002076 0.000001151 -0.000007225 40 1 -0.000003125 -0.000000006 0.000003476 41 6 -0.000003617 0.000024108 0.000006806 42 1 -0.000002228 -0.000008456 0.000008066 43 6 0.000001682 0.000006109 0.000004581 44 1 0.000001876 -0.000005827 0.000001824 45 6 -0.000016371 -0.000010456 -0.000052726 46 6 0.000022298 0.000012029 0.000033745 47 6 -0.000003553 -0.000012530 -0.000003527 48 1 -0.000004682 0.000001748 -0.000001472 49 6 -0.000008931 -0.000011327 -0.000015759 50 6 0.000002455 0.000007118 -0.000002045 51 1 0.000006967 -0.000001625 0.000005663 52 6 0.000008577 0.000021079 0.000023199 53 6 -0.000005916 0.000005183 0.000000010 54 1 -0.000004064 0.000005839 0.000002943 55 6 0.000012741 -0.000002938 0.000019305 56 1 -0.000005268 0.000000743 -0.000001754 57 6 0.000009873 -0.000015255 0.000000577 58 1 -0.000000229 0.000006048 0.000000601 59 14 -0.000015586 0.000003479 0.000001402 60 1 0.000002005 0.000004642 0.000002208 61 1 -0.000004682 -0.000001323 -0.000001877 62 1 -0.000000761 0.000000734 0.000006717 63 1 0.000005691 -0.000001772 0.000006188 64 1 0.000000337 -0.000004173 -0.000000414 65 1 -0.000001544 -0.000013610 0.000003351 66 1 -0.000000900 0.000004166 0.000005491 67 1 -0.000003129 -0.000003465 -0.000001099 68 1 -0.000000413 -0.000004730 0.000000398 69 1 -0.000000282 0.000002290 -0.000000808 70 1 -0.000002493 0.000004287 -0.000003921 71 1 0.000005141 -0.000001570 0.000001454 72 1 0.000002576 -0.000003998 0.000001184 73 1 0.000001148 0.000004265 -0.000003690 74 1 -0.000000797 -0.000002814 0.000001134 75 1 -0.000001292 0.000005681 0.000004574 76 1 -0.000003641 -0.000001910 -0.000000033 77 1 0.000003878 0.000009971 0.000000189 78 1 -0.000000573 0.000000889 -0.000004512 79 1 0.000002480 -0.000002604 0.000001698 80 1 0.000000876 -0.000000021 -0.000007095 81 1 -0.000004935 -0.000004245 -0.000005265 82 1 -0.000001505 -0.000003803 -0.000002659 83 1 0.000004833 -0.000008073 0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059322 RMS 0.000013164 Leave Link 716 at Mon Jul 4 18:30:00 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036219 RMS 0.000007635 Search for a local minimum. Step number 48 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76346D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -2.24D-07 DEPred=-2.45D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 2.54D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 1 ITU= 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00049 0.00113 0.00278 0.00463 Eigenvalues --- 0.00474 0.00479 0.00504 0.00505 0.00514 Eigenvalues --- 0.00522 0.00555 0.00917 0.01151 0.01252 Eigenvalues --- 0.01257 0.01304 0.01312 0.01351 0.01377 Eigenvalues --- 0.01390 0.01415 0.01435 0.01445 0.01480 Eigenvalues --- 0.01494 0.01547 0.01573 0.01618 0.01792 Eigenvalues --- 0.01841 0.01942 0.01946 0.01983 0.02012 Eigenvalues --- 0.02036 0.02039 0.02040 0.02049 0.02052 Eigenvalues --- 0.02053 0.02060 0.02067 0.02084 0.02120 Eigenvalues --- 0.02171 0.02307 0.02366 0.02781 0.02889 Eigenvalues --- 0.03073 0.03551 0.03838 0.06178 0.06957 Eigenvalues --- 0.06982 0.07006 0.07017 0.07027 0.07043 Eigenvalues --- 0.07049 0.07060 0.07064 0.07079 0.07088 Eigenvalues --- 0.07089 0.07094 0.07097 0.07114 0.07121 Eigenvalues --- 0.07125 0.07143 0.07153 0.07155 0.07172 Eigenvalues --- 0.07181 0.07231 0.07623 0.13376 0.15104 Eigenvalues --- 0.15716 0.15785 0.15799 0.15950 0.15981 Eigenvalues --- 0.15982 0.15985 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16006 0.16010 0.16012 Eigenvalues --- 0.16017 0.16024 0.16031 0.16048 0.16066 Eigenvalues --- 0.16067 0.16099 0.16141 0.16157 0.16219 Eigenvalues --- 0.16290 0.16420 0.18029 0.19297 0.19557 Eigenvalues --- 0.20258 0.20661 0.21546 0.22748 0.23458 Eigenvalues --- 0.23469 0.23477 0.23493 0.23505 0.23513 Eigenvalues --- 0.23685 0.23894 0.23944 0.24026 0.24267 Eigenvalues --- 0.24414 0.24721 0.24844 0.24892 0.24987 Eigenvalues --- 0.24992 0.24996 0.25008 0.25023 0.25061 Eigenvalues --- 0.25117 0.25276 0.26459 0.28136 0.28818 Eigenvalues --- 0.29053 0.29267 0.30068 0.30074 0.30202 Eigenvalues --- 0.30248 0.30292 0.30301 0.30385 0.30444 Eigenvalues --- 0.30481 0.30704 0.31109 0.31193 0.32400 Eigenvalues --- 0.33199 0.33223 0.33247 0.33279 0.33304 Eigenvalues --- 0.33315 0.33349 0.33352 0.33369 0.33405 Eigenvalues --- 0.33418 0.33420 0.33421 0.33427 0.33437 Eigenvalues --- 0.33457 0.33459 0.33466 0.33480 0.33488 Eigenvalues --- 0.33499 0.33509 0.33523 0.33542 0.33564 Eigenvalues --- 0.33593 0.33609 0.33617 0.33657 0.33769 Eigenvalues --- 0.33864 0.33979 0.34024 0.34065 0.34463 Eigenvalues --- 0.34488 0.34529 0.34541 0.34547 0.34578 Eigenvalues --- 0.34732 0.34770 0.35459 0.35511 0.37893 Eigenvalues --- 0.39070 0.39363 0.40333 0.40821 0.41229 Eigenvalues --- 0.42371 0.42422 0.42908 0.43094 0.44095 Eigenvalues --- 0.44209 0.44465 0.44559 0.44715 0.44845 Eigenvalues --- 0.45063 0.45162 0.45177 0.45248 0.45516 Eigenvalues --- 0.45838 0.47532 0.48187 0.51119 0.62953 Eigenvalues --- 0.66682 0.80601 2.76674 Eigenvalue 1 is 6.00D-05 Eigenvector: D134 D131 D136 D135 D133 1 -0.36058 -0.35912 -0.35108 -0.34979 -0.34962 D132 D50 D47 D51 D52 1 -0.34833 0.20883 0.20681 0.20361 0.20287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-4.34215435D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.84D-07 SmlDif= 1.00D-05 RMS Error= 0.2291370547D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.90626 -1.41685 0.44844 -0.16969 0.23184 Iteration 1 RMS(Cart)= 0.00102159 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.04D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46585 -0.00002 -0.00004 -0.00001 -0.00005 3.46580 R2 3.46486 0.00001 -0.00001 0.00001 0.00000 3.46486 R3 4.17195 -0.00002 -0.00007 -0.00005 -0.00012 4.17183 R4 3.46582 -0.00001 -0.00001 -0.00002 -0.00003 3.46579 R5 3.46480 0.00002 0.00002 0.00002 0.00004 3.46484 R6 4.17151 -0.00000 -0.00003 0.00002 -0.00001 4.17150 R7 2.68356 0.00003 0.00004 0.00004 0.00009 2.68365 R8 2.68881 -0.00003 -0.00005 -0.00002 -0.00006 2.68875 R9 2.64728 -0.00002 -0.00005 -0.00002 -0.00007 2.64721 R10 2.85878 -0.00000 -0.00002 -0.00000 -0.00002 2.85875 R11 2.06091 -0.00000 -0.00000 -0.00000 -0.00001 2.06090 R12 2.64026 0.00001 0.00004 0.00001 0.00005 2.64031 R13 2.64128 -0.00002 -0.00004 -0.00002 -0.00006 2.64122 R14 2.85592 -0.00000 -0.00000 0.00000 -0.00000 2.85592 R15 2.06098 -0.00000 -0.00000 -0.00000 -0.00000 2.06098 R16 2.64421 0.00001 0.00004 0.00001 0.00005 2.64426 R17 2.86162 -0.00000 -0.00001 0.00000 -0.00001 2.86161 R18 2.07441 -0.00000 0.00002 -0.00001 0.00001 2.07442 R19 2.07561 -0.00000 -0.00000 -0.00000 -0.00000 2.07560 R20 2.07369 -0.00000 -0.00000 -0.00000 -0.00000 2.07369 R21 2.08027 0.00000 0.00001 0.00000 0.00001 2.08028 R22 2.07447 -0.00000 0.00001 -0.00000 0.00001 2.07448 R23 2.07424 -0.00001 -0.00001 -0.00000 -0.00001 2.07423 R24 2.07578 -0.00001 0.00002 -0.00002 0.00000 2.07578 R25 2.07254 -0.00000 0.00000 -0.00000 0.00000 2.07254 R26 2.07692 -0.00000 -0.00001 0.00000 -0.00001 2.07691 R27 2.68300 0.00004 0.00003 0.00002 0.00006 2.68305 R28 2.68113 -0.00002 0.00001 -0.00003 -0.00001 2.68111 R29 2.64414 -0.00001 -0.00000 -0.00001 -0.00001 2.64413 R30 2.85747 -0.00001 -0.00002 -0.00000 -0.00002 2.85744 R31 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R32 2.64142 -0.00001 -0.00002 -0.00000 -0.00002 2.64140 R33 2.63795 -0.00002 0.00000 -0.00001 -0.00001 2.63794 R34 2.85442 -0.00000 -0.00001 0.00001 -0.00000 2.85441 R35 2.05898 -0.00001 -0.00001 -0.00001 -0.00001 2.05897 R36 2.64156 -0.00000 -0.00001 0.00000 -0.00001 2.64154 R37 2.85402 0.00000 -0.00002 0.00002 -0.00000 2.85401 R38 2.07462 -0.00001 -0.00000 -0.00001 -0.00001 2.07461 R39 2.07299 -0.00000 -0.00000 -0.00000 -0.00000 2.07299 R40 2.06889 -0.00000 0.00000 0.00000 0.00000 2.06889 R41 2.07642 -0.00000 0.00000 -0.00001 -0.00001 2.07641 R42 2.07310 -0.00000 0.00000 0.00001 0.00001 2.07311 R43 2.07783 0.00000 0.00000 -0.00000 0.00000 2.07783 R44 2.06919 -0.00000 -0.00001 0.00001 -0.00000 2.06918 R45 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07194 R46 2.07809 -0.00000 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0.00000 0.00000 0.00008 0.00008 -2.17224 D103 -0.07132 -0.00000 -0.00003 0.00006 0.00003 -0.07129 D104 2.03932 0.00000 -0.00001 0.00006 0.00005 2.03937 D105 -3.11869 -0.00000 0.00033 0.00024 0.00056 -3.11812 D106 -0.00344 -0.00000 0.00040 0.00018 0.00058 -0.00286 D107 -0.00558 0.00000 0.00023 -0.00001 0.00022 -0.00536 D108 3.10967 0.00000 0.00030 -0.00007 0.00023 3.10990 D109 3.11285 0.00000 -0.00030 -0.00019 -0.00048 3.11237 D110 -0.01717 0.00000 -0.00033 -0.00017 -0.00049 -0.01766 D111 -0.00236 0.00000 -0.00021 0.00005 -0.00016 -0.00253 D112 -3.13238 -0.00000 -0.00024 0.00006 -0.00017 -3.13255 D113 3.12945 -0.00000 0.00001 -0.00012 -0.00010 3.12934 D114 0.00511 -0.00000 -0.00010 -0.00006 -0.00015 0.00496 D115 0.01250 -0.00000 -0.00005 -0.00006 -0.00011 0.01239 D116 -3.11184 -0.00000 -0.00016 -0.00000 -0.00016 -3.11200 D117 -0.70026 -0.00000 -0.00078 -0.00043 -0.00121 -0.70147 D118 1.37635 -0.00000 -0.00082 -0.00046 -0.00128 1.37507 D119 -2.81397 -0.00000 -0.00080 -0.00044 -0.00124 -2.81521 D120 2.41542 -0.00000 -0.00072 -0.00049 -0.00120 2.41421 D121 -1.79116 -0.00000 -0.00075 -0.00051 -0.00127 -1.79243 D122 0.30170 -0.00000 -0.00073 -0.00050 -0.00123 0.30047 D123 0.00345 0.00000 -0.00007 0.00009 0.00002 0.00347 D124 -3.12083 0.00001 0.00021 -0.00008 0.00013 -3.12070 D125 -3.12080 0.00000 -0.00018 0.00015 -0.00003 -3.12083 D126 0.03811 0.00001 0.00010 -0.00002 0.00008 0.03819 D127 3.13548 -0.00000 0.00019 -0.00013 0.00006 3.13554 D128 -0.01184 -0.00000 0.00010 -0.00005 0.00004 -0.01179 D129 -0.02345 -0.00001 -0.00009 0.00004 -0.00006 -0.02350 D130 3.11242 -0.00001 -0.00018 0.00011 -0.00007 3.11236 D131 1.52368 -0.00001 0.00031 -0.00404 -0.00373 1.51994 D132 -0.55925 -0.00000 0.00029 -0.00389 -0.00360 -0.56284 D133 -2.67334 -0.00001 0.00029 -0.00397 -0.00368 -2.67702 D134 -1.60002 -0.00000 0.00060 -0.00422 -0.00362 -1.60364 D135 2.60024 0.00000 0.00058 -0.00406 -0.00348 2.59676 D136 0.48615 -0.00001 0.00058 -0.00414 -0.00357 0.48258 D137 0.01137 0.00000 0.00004 -0.00001 0.00003 0.01140 D138 -3.14128 0.00000 0.00007 -0.00003 0.00004 -3.14124 D139 -3.13591 0.00000 -0.00005 0.00007 0.00002 -3.13589 D140 -0.00538 0.00000 -0.00002 0.00005 0.00003 -0.00535 D141 1.19413 -0.00000 0.00076 0.00005 0.00081 1.19494 D142 -2.98404 0.00000 0.00073 0.00006 0.00078 -2.98326 D143 -0.87871 -0.00000 0.00074 0.00005 0.00079 -0.87792 D144 -1.93603 -0.00000 0.00073 0.00007 0.00080 -1.93523 D145 0.16899 -0.00000 0.00070 0.00008 0.00077 0.16976 D146 2.27431 -0.00000 0.00071 0.00007 0.00078 2.27510 D147 3.09501 0.00000 0.00025 -0.00017 0.00007 3.09509 D148 -0.04214 0.00000 0.00018 -0.00010 0.00007 -0.04207 D149 0.00013 -0.00000 -0.00002 0.00000 -0.00002 0.00011 D150 -3.13703 -0.00000 -0.00009 0.00007 -0.00002 -3.13704 D151 -3.10703 -0.00000 -0.00019 0.00014 -0.00004 -3.10707 D152 0.01326 0.00000 -0.00012 0.00005 -0.00007 0.01318 D153 -0.00981 0.00000 0.00007 -0.00003 0.00004 -0.00977 D154 3.11047 0.00000 0.00014 -0.00012 0.00001 3.11048 D155 3.13674 -0.00000 -0.00006 0.00002 -0.00004 3.13670 D156 0.00677 -0.00000 -0.00001 0.00002 0.00000 0.00677 D157 -0.00904 -0.00000 0.00001 -0.00005 -0.00004 -0.00909 D158 -3.13902 0.00000 0.00005 -0.00005 0.00000 -3.13901 D159 1.37571 0.00000 0.00012 0.00004 0.00015 1.37587 D160 -2.80856 0.00000 0.00013 0.00000 0.00013 -2.80842 D161 -0.70192 -0.00000 0.00012 -0.00001 0.00012 -0.70180 D162 -1.76148 0.00000 0.00005 0.00011 0.00015 -1.76133 D163 0.33743 -0.00000 0.00006 0.00007 0.00013 0.33757 D164 2.44407 -0.00000 0.00006 0.00006 0.00012 2.44419 D165 -0.00369 -0.00000 0.00000 -0.00001 -0.00001 -0.00370 D166 3.11894 -0.00000 -0.00006 -0.00004 -0.00010 3.11884 D167 -3.13357 0.00000 0.00005 -0.00001 0.00004 -3.13353 D168 -0.01094 -0.00000 -0.00001 -0.00004 -0.00005 -0.01099 D169 3.13235 -0.00000 0.00002 0.00000 0.00002 3.13237 D170 -0.00652 0.00000 0.00004 -0.00001 0.00003 -0.00649 D171 0.00988 0.00000 0.00008 0.00003 0.00011 0.01000 D172 -3.12899 0.00000 0.00010 0.00002 0.00012 -3.12887 D173 -1.22759 -0.00000 -0.00022 -0.00043 -0.00065 -1.22824 D174 2.96244 0.00000 -0.00019 -0.00041 -0.00060 2.96184 D175 0.85323 0.00000 -0.00021 -0.00041 -0.00062 0.85261 D176 1.89437 -0.00000 -0.00028 -0.00046 -0.00074 1.89363 D177 -0.19878 -0.00000 -0.00025 -0.00044 -0.00069 -0.19947 D178 -2.30799 -0.00000 -0.00027 -0.00044 -0.00071 -2.30870 D179 0.01324 -0.00000 -0.00008 0.00003 -0.00005 0.01319 D180 -3.10774 -0.00000 -0.00014 0.00012 -0.00002 -3.10776 D181 -3.12565 -0.00000 -0.00006 0.00002 -0.00004 -3.12569 D182 0.03655 -0.00000 -0.00012 0.00011 -0.00001 0.03654 D183 0.99012 0.00000 0.00002 0.00032 0.00034 0.99046 D184 3.09110 -0.00000 -0.00002 0.00030 0.00028 3.09138 D185 -1.08144 0.00000 0.00002 0.00028 0.00030 -1.08115 D186 -2.17266 0.00000 0.00009 0.00022 0.00031 -2.17236 D187 -0.07168 -0.00000 0.00005 0.00020 0.00025 -0.07143 D188 2.03896 0.00000 0.00009 0.00018 0.00027 2.03923 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010418 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-9.433672D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 18:30:03 2016, MaxMem= 2147483648 cpu: 17.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.05D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661296 -0.896543 -0.520274 2 15 0 -1.660447 -0.897189 0.519568 3 6 0 3.354617 -1.524998 -0.201923 4 6 0 3.707974 -2.335229 0.909570 5 6 0 5.042296 -2.733274 1.062901 6 1 0 5.306556 -3.345832 1.925633 7 6 0 6.045268 -2.358537 0.165259 8 6 0 5.683202 -1.552308 -0.917515 9 1 0 6.447991 -1.240681 -1.629865 10 6 0 4.364223 -1.133688 -1.124963 11 6 0 2.726769 -2.776381 1.973125 12 1 0 2.030014 -1.971034 2.239541 13 6 0 7.469858 -2.829280 0.346751 14 1 0 7.630564 -3.793852 -0.158831 15 6 0 4.073569 -0.261769 -2.328448 16 1 0 3.808848 0.761705 -2.030069 17 6 0 1.698420 0.934065 -0.423769 18 6 0 2.457310 1.636193 0.549355 19 6 0 2.470921 3.034863 0.512845 20 1 0 3.052431 3.567982 1.266477 21 6 0 1.758247 3.766051 -0.441730 22 6 0 1.015047 3.058083 -1.387819 23 1 0 0.444038 3.605713 -2.136942 24 6 0 0.975798 1.660892 -1.404833 25 6 0 3.263121 0.950202 1.629406 26 1 0 4.216905 0.572380 1.238527 27 6 0 1.777958 5.276322 -0.425315 28 1 0 2.804722 5.658584 -0.341852 29 6 0 0.182898 0.970447 -2.489055 30 1 0 -0.560320 0.289284 -2.061749 31 6 0 -3.353730 -1.526197 0.202135 32 6 0 -3.707454 -2.336347 -0.909457 33 6 0 -5.041760 -2.734042 -1.062664 34 1 0 -5.306233 -3.346361 -1.925515 35 6 0 -6.044581 -2.359183 -0.164702 36 6 0 -5.682144 -1.553459 0.918154 37 1 0 -6.446780 -1.241949 1.630701 38 6 0 -4.362942 -1.135066 1.125474 39 6 0 -2.726302 -2.777550 -1.973026 40 1 0 -2.029984 -1.972002 -2.239979 41 6 0 -7.469292 -2.829290 -0.346981 42 1 0 -7.623148 -3.807530 0.133822 43 6 0 -4.072003 -0.263618 2.329231 44 1 0 -3.807681 0.760077 2.031256 45 6 0 -1.698591 0.933407 0.423454 46 6 0 -2.457935 1.635197 -0.549580 47 6 0 -2.472346 3.033838 -0.512913 48 1 0 -3.054188 3.566709 -1.266464 49 6 0 -1.760141 3.765324 0.441801 50 6 0 -1.016535 3.057694 1.387808 51 1 0 -0.445895 3.605573 2.137029 52 6 0 -0.976400 1.660513 1.404604 53 6 0 -3.263525 0.948817 -1.629545 54 1 0 -4.217015 0.570400 -1.238539 55 6 0 -1.781157 5.275592 0.425780 56 1 0 -1.219609 5.665368 -0.435454 57 6 0 -0.183144 0.970373 2.488764 58 1 0 0.560437 0.289664 2.061370 59 14 0 0.000588 -2.254978 -0.000300 60 1 0 -1.329051 5.688565 1.336024 61 1 0 -2.808512 5.656982 0.345513 62 1 0 -4.947343 -0.217678 2.988403 63 1 0 -3.219332 -0.655687 2.901200 64 1 0 -7.715795 -2.944350 -1.410600 65 1 0 -8.180654 -2.124795 0.102810 66 1 0 -2.111011 -3.620136 -1.629710 67 1 0 -3.262324 -3.096417 -2.875894 68 1 0 -0.340462 1.705867 -3.111469 69 1 0 0.842033 0.364998 -3.128015 70 1 0 1.328161 5.689122 -1.336786 71 1 0 1.213430 5.665381 0.434295 72 1 0 3.477403 1.653125 2.443864 73 1 0 2.730912 0.087643 2.043357 74 1 0 0.339826 1.705999 3.111259 75 1 0 -0.841960 0.364513 3.127666 76 1 0 -3.478338 1.651652 -2.443936 77 1 0 -2.730868 0.086581 -2.043620 78 1 0 2.111978 -3.619475 1.630162 79 1 0 3.262767 -3.094519 2.876271 80 1 0 4.949179 -0.215290 -2.987224 81 1 0 3.221243 -0.653757 -2.900987 82 1 0 7.708218 -2.971428 1.408860 83 1 0 8.182794 -2.111355 -0.078816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244849 0.0644102 0.0495709 Leave Link 202 at Mon Jul 4 18:30:03 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.0467349859 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978088489 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.8489261370 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 18:30:03 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0852220272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:32:42 2016, MaxMem= 2147483648 cpu: 1265.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:32:43 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000006 -0.000018 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 18:32:46 2016, MaxMem= 2147483648 cpu: 25.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93227850598 DIIS: error= 5.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227850598 IErMin= 1 ErrMin= 5.18D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.58D-04 OVMax= 4.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 E= -2369.93228324367 Delta-E= -0.000004737691 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93228324367 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02 0.999D+00 Coeff: 0.145D-02 0.999D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=6.55D-05 DE=-4.74D-06 OVMax= 2.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 9.77D-01 E= -2369.93228312460 Delta-E= 0.000000119065 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93228324367 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.727D+00 0.276D+00 Coeff: -0.339D-02 0.727D+00 0.276D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=5.32D-05 DE= 1.19D-07 OVMax= 1.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 9.91D-01 2.57D-01 E= -2369.93228325987 Delta-E= -0.000000135264 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228325987 IErMin= 4 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.385D+00 0.191D+00 0.427D+00 Coeff: -0.222D-02 0.385D+00 0.191D+00 0.427D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.40D-08 MaxDP=9.61D-06 DE=-1.35D-07 OVMax= 1.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 9.93D-01 2.87D-01 4.63D-01 E= -2369.93228326446 Delta-E= -0.000000004598 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228326446 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 4.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.190D+00 0.106D+00 0.313D+00 0.392D+00 Coeff: -0.115D-02 0.190D+00 0.106D+00 0.313D+00 0.392D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=4.31D-06 DE=-4.60D-09 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.93D-01 3.03D-01 4.72D-01 4.55D-01 E= -2369.93228326533 Delta-E= -0.000000000868 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228326533 IErMin= 6 ErrMin= 3.56D-07 ErrMax= 3.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 8.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03 0.611D-01 0.388D-01 0.141D+00 0.285D+00 0.474D+00 Coeff: -0.390D-03 0.611D-01 0.388D-01 0.141D+00 0.285D+00 0.474D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=8.93D-07 DE=-8.68D-10 OVMax= 5.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 1.00D+00 9.93D-01 2.99D-01 4.98D-01 5.21D-01 CP: 5.39D-01 E= -2369.93228326537 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228326537 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-04 0.610D-02 0.707D-02 0.411D-01 0.135D+00 0.362D+00 Coeff-Com: 0.449D+00 Coeff: -0.591D-04 0.610D-02 0.707D-02 0.411D-01 0.135D+00 0.362D+00 Coeff: 0.449D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=3.47D-07 DE=-4.18D-11 OVMax= 1.65D-06 SCF Done: E(RB97D) = -2369.93228327 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0032 KE= 2.362484535112D+03 PE=-1.603923334896D+04 EE= 6.066967604444D+03 Leave Link 502 at Mon Jul 4 18:35:16 2016, MaxMem= 2147483648 cpu: 1188.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 18:35:17 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 18:35:17 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 18:35:56 2016, MaxMem= 2147483648 cpu: 304.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-9.14127342D-04 8.54495576D-01-5.16145712D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007152 -0.000013771 -0.000017385 2 15 0.000007618 -0.000008735 0.000012989 3 6 -0.000010071 0.000028521 0.000025939 4 6 -0.000008308 -0.000020264 -0.000011941 5 6 0.000018298 -0.000005619 -0.000000905 6 1 0.000000133 0.000003135 -0.000003180 7 6 -0.000004464 0.000013644 0.000009929 8 6 -0.000005056 -0.000010125 -0.000017533 9 1 0.000000104 -0.000000640 -0.000008735 10 6 0.000012996 -0.000012175 -0.000006332 11 6 0.000003632 0.000008225 -0.000001677 12 1 0.000001825 -0.000002916 -0.000000590 13 6 -0.000002102 0.000007924 -0.000003187 14 1 0.000002683 -0.000007613 -0.000013840 15 6 -0.000001829 0.000009271 -0.000011003 16 1 0.000000988 -0.000005386 0.000002566 17 6 0.000013355 0.000005825 0.000031262 18 6 -0.000005881 0.000003942 -0.000026722 19 6 0.000000663 -0.000012435 -0.000000486 20 1 0.000002858 0.000001810 0.000001385 21 6 0.000012763 -0.000000219 0.000016019 22 6 -0.000007996 0.000008501 -0.000004341 23 1 -0.000004724 -0.000002416 -0.000001591 24 6 -0.000003427 0.000000947 -0.000021244 25 6 -0.000005233 0.000004394 0.000003483 26 1 0.000004109 -0.000001180 -0.000006110 27 6 -0.000008091 -0.000002126 -0.000011432 28 1 0.000003030 -0.000000839 0.000001130 29 6 -0.000008749 -0.000006960 0.000007965 30 1 -0.000000961 0.000002650 -0.000002723 31 6 0.000011912 0.000022882 -0.000029332 32 6 0.000004066 -0.000010913 0.000017385 33 6 -0.000013653 -0.000005552 0.000001890 34 1 -0.000000072 0.000005547 0.000002457 35 6 0.000006101 0.000013114 -0.000004931 36 6 0.000001338 -0.000007540 0.000015396 37 1 0.000000015 0.000003386 0.000008848 38 6 -0.000008476 -0.000007257 0.000006528 39 6 -0.000002745 0.000003245 -0.000000663 40 1 -0.000001103 -0.000001760 0.000002951 41 6 -0.000000642 0.000013165 0.000004287 42 1 -0.000002386 -0.000004683 0.000010299 43 6 0.000001276 0.000009164 0.000008322 44 1 -0.000001341 -0.000005011 0.000001211 45 6 -0.000012769 -0.000001708 -0.000031586 46 6 0.000010484 0.000006808 0.000016297 47 6 -0.000000739 -0.000010469 0.000002430 48 1 -0.000002694 0.000001721 -0.000001220 49 6 -0.000009364 -0.000001604 -0.000013737 50 6 0.000004085 0.000008055 0.000002723 51 1 0.000003854 -0.000001973 0.000001995 52 6 0.000008472 0.000005048 0.000016046 53 6 -0.000007515 0.000000108 0.000002412 54 1 -0.000001426 0.000002647 0.000003215 55 6 0.000007075 0.000000605 0.000011845 56 1 -0.000001977 -0.000000252 -0.000001304 57 6 0.000004963 -0.000007751 -0.000001249 58 1 0.000002792 0.000000812 0.000001747 59 14 -0.000012110 0.000000168 0.000000931 60 1 0.000002204 0.000002863 0.000002224 61 1 -0.000003069 -0.000001451 -0.000000418 62 1 -0.000001737 0.000001598 0.000005666 63 1 0.000003096 -0.000001902 0.000003050 64 1 0.000000079 -0.000001695 0.000001375 65 1 -0.000003637 -0.000008355 0.000003930 66 1 -0.000000271 0.000002009 0.000005660 67 1 -0.000002647 -0.000000991 -0.000000530 68 1 -0.000002052 -0.000001957 0.000000367 69 1 0.000001242 0.000001712 -0.000002102 70 1 -0.000002301 0.000002110 -0.000003425 71 1 0.000002002 -0.000001396 0.000001137 72 1 0.000001790 -0.000003043 0.000000681 73 1 -0.000000123 0.000000576 -0.000004325 74 1 0.000001099 -0.000001119 0.000000296 75 1 -0.000001313 0.000003710 0.000004390 76 1 -0.000002532 -0.000001929 0.000000501 77 1 0.000002019 0.000004844 0.000002070 78 1 -0.000000890 0.000000305 -0.000004151 79 1 0.000002964 -0.000000431 0.000000473 80 1 0.000001449 0.000000332 -0.000006671 81 1 -0.000003578 -0.000004048 -0.000002873 82 1 -0.000001238 -0.000000105 -0.000004033 83 1 0.000004709 -0.000007009 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031586 RMS 0.000008051 Leave Link 716 at Mon Jul 4 18:35:56 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023587 RMS 0.000004591 Search for a local minimum. Step number 49 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45915D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -1.42D-07 DEPred=-9.43D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.14D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 -1 ITU= 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00047 0.00060 0.00279 0.00456 Eigenvalues --- 0.00467 0.00476 0.00488 0.00504 0.00515 Eigenvalues --- 0.00521 0.00547 0.00856 0.01152 0.01248 Eigenvalues --- 0.01252 0.01303 0.01310 0.01340 0.01352 Eigenvalues --- 0.01390 0.01409 0.01425 0.01446 0.01482 Eigenvalues --- 0.01497 0.01542 0.01588 0.01634 0.01761 Eigenvalues --- 0.01841 0.01941 0.01946 0.01979 0.02009 Eigenvalues --- 0.02034 0.02037 0.02040 0.02045 0.02049 Eigenvalues --- 0.02053 0.02060 0.02070 0.02084 0.02094 Eigenvalues --- 0.02161 0.02276 0.02351 0.02784 0.02913 Eigenvalues --- 0.03089 0.03692 0.03845 0.06216 0.06916 Eigenvalues --- 0.06986 0.07009 0.07018 0.07024 0.07045 Eigenvalues --- 0.07050 0.07059 0.07063 0.07076 0.07085 Eigenvalues --- 0.07089 0.07095 0.07098 0.07108 0.07115 Eigenvalues --- 0.07121 0.07130 0.07146 0.07153 0.07160 Eigenvalues --- 0.07184 0.07224 0.07640 0.13448 0.15016 Eigenvalues --- 0.15721 0.15769 0.15811 0.15890 0.15963 Eigenvalues --- 0.15983 0.15986 0.15990 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16004 0.16005 0.16010 0.16012 Eigenvalues --- 0.16012 0.16024 0.16032 0.16034 0.16051 Eigenvalues --- 0.16070 0.16097 0.16129 0.16149 0.16218 Eigenvalues --- 0.16291 0.16360 0.18142 0.19422 0.19619 Eigenvalues --- 0.20417 0.20608 0.21670 0.22777 0.23205 Eigenvalues --- 0.23463 0.23470 0.23487 0.23500 0.23511 Eigenvalues --- 0.23546 0.23867 0.23917 0.24040 0.24222 Eigenvalues --- 0.24510 0.24737 0.24763 0.24875 0.24949 Eigenvalues --- 0.24990 0.24995 0.25000 0.25024 0.25058 Eigenvalues --- 0.25246 0.25530 0.25770 0.28118 0.28818 Eigenvalues --- 0.29039 0.29203 0.30022 0.30077 0.30178 Eigenvalues --- 0.30255 0.30295 0.30352 0.30386 0.30449 Eigenvalues --- 0.30485 0.30770 0.31069 0.31285 0.32862 Eigenvalues --- 0.33203 0.33224 0.33248 0.33284 0.33305 Eigenvalues --- 0.33330 0.33347 0.33352 0.33369 0.33404 Eigenvalues --- 0.33413 0.33420 0.33421 0.33426 0.33439 Eigenvalues --- 0.33455 0.33458 0.33465 0.33484 0.33488 Eigenvalues --- 0.33499 0.33510 0.33523 0.33548 0.33574 Eigenvalues --- 0.33590 0.33610 0.33615 0.33684 0.33787 Eigenvalues --- 0.33943 0.33991 0.34008 0.34067 0.34463 Eigenvalues --- 0.34490 0.34532 0.34542 0.34553 0.34639 Eigenvalues --- 0.34732 0.34976 0.35497 0.35541 0.37932 Eigenvalues --- 0.38009 0.39376 0.40430 0.40841 0.41273 Eigenvalues --- 0.42026 0.42385 0.42954 0.43110 0.43947 Eigenvalues --- 0.44195 0.44448 0.44469 0.44725 0.44733 Eigenvalues --- 0.44851 0.45073 0.45177 0.45219 0.45513 Eigenvalues --- 0.45786 0.46666 0.48665 0.51393 0.63536 Eigenvalues --- 0.66951 0.81230 2.80395 Eigenvalue 1 is 6.48D-05 Eigenvector: D131 D134 D133 D136 D132 1 -0.36632 -0.36583 -0.35666 -0.35617 -0.35535 D135 D50 D47 D51 D52 1 -0.35487 0.19767 0.19539 0.19279 0.19201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.29884356D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.65D-07 SmlDif= 1.00D-05 RMS Error= 0.3302569162D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.29784 -0.65175 -1.03064 0.29412 0.09043 Iteration 1 RMS(Cart)= 0.00223744 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 2.56D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46580 -0.00001 -0.00008 -0.00001 -0.00009 3.46571 R2 3.46486 0.00000 -0.00000 0.00002 0.00001 3.46488 R3 4.17183 -0.00001 -0.00019 -0.00005 -0.00024 4.17159 R4 3.46579 -0.00001 -0.00004 -0.00001 -0.00005 3.46574 R5 3.46484 0.00001 0.00006 0.00001 0.00007 3.46491 R6 4.17150 0.00000 -0.00004 0.00003 -0.00001 4.17149 R7 2.68365 0.00001 0.00011 0.00003 0.00014 2.68379 R8 2.68875 -0.00002 -0.00009 -0.00005 -0.00014 2.68861 R9 2.64721 -0.00001 -0.00010 -0.00003 -0.00012 2.64709 R10 2.85875 -0.00000 -0.00004 -0.00001 -0.00005 2.85871 R11 2.06090 -0.00000 -0.00001 -0.00000 -0.00001 2.06089 R12 2.64031 0.00001 0.00006 0.00002 0.00008 2.64039 R13 2.64122 -0.00001 -0.00007 -0.00004 -0.00011 2.64112 R14 2.85592 -0.00000 -0.00001 0.00000 -0.00000 2.85592 R15 2.06098 -0.00000 -0.00001 -0.00001 -0.00001 2.06096 R16 2.64426 0.00000 0.00006 0.00002 0.00008 2.64434 R17 2.86161 -0.00000 -0.00002 -0.00000 -0.00002 2.86159 R18 2.07442 -0.00000 0.00002 -0.00000 0.00002 2.07444 R19 2.07560 -0.00000 -0.00001 -0.00000 -0.00001 2.07559 R20 2.07369 -0.00000 -0.00001 -0.00001 -0.00001 2.07368 R21 2.08028 -0.00000 0.00002 -0.00001 0.00001 2.08029 R22 2.07448 -0.00000 0.00001 0.00001 0.00002 2.07450 R23 2.07423 -0.00001 -0.00001 -0.00002 -0.00003 2.07420 R24 2.07578 -0.00001 0.00001 -0.00002 -0.00001 2.07577 R25 2.07254 -0.00000 -0.00000 -0.00001 -0.00001 2.07253 R26 2.07691 -0.00000 -0.00002 0.00000 -0.00002 2.07689 R27 2.68305 0.00002 0.00008 0.00001 0.00009 2.68315 R28 2.68111 -0.00001 -0.00001 -0.00002 -0.00004 2.68108 R29 2.64413 -0.00001 -0.00002 -0.00001 -0.00003 2.64410 R30 2.85744 -0.00000 -0.00004 0.00000 -0.00004 2.85740 R31 2.06173 -0.00000 -0.00001 -0.00000 -0.00001 2.06172 R32 2.64140 0.00000 -0.00003 0.00002 -0.00002 2.64138 R33 2.63794 -0.00001 -0.00001 -0.00002 -0.00003 2.63792 R34 2.85441 -0.00000 -0.00001 0.00001 -0.00000 2.85441 R35 2.05897 -0.00000 -0.00002 -0.00000 -0.00002 2.05894 R36 2.64154 0.00000 -0.00002 0.00001 -0.00001 2.64154 R37 2.85401 0.00000 -0.00001 0.00002 0.00001 2.85402 R38 2.07461 -0.00000 -0.00002 -0.00000 -0.00002 2.07458 R39 2.07299 -0.00000 -0.00001 -0.00000 -0.00001 2.07297 R40 2.06889 -0.00000 -0.00000 0.00000 0.00000 2.06889 R41 2.07641 -0.00000 -0.00001 -0.00001 -0.00002 2.07639 R42 2.07311 -0.00000 0.00001 -0.00000 0.00001 2.07312 R43 2.07783 -0.00000 0.00000 -0.00000 0.00000 2.07783 R44 2.06918 -0.00000 -0.00001 -0.00000 -0.00001 2.06917 R45 2.07194 -0.00000 -0.00000 0.00000 -0.00000 2.07194 R46 2.07810 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-1.08111 0.00000 0.00011 -0.00018 -0.00008 -1.08119 D102 -2.17224 0.00000 0.00009 -0.00020 -0.00011 -2.17235 D103 -0.07129 -0.00000 0.00002 -0.00021 -0.00019 -0.07148 D104 2.03937 0.00000 0.00005 -0.00022 -0.00017 2.03920 D105 -3.11812 -0.00000 0.00092 -0.00004 0.00088 -3.11725 D106 -0.00286 -0.00000 0.00097 -0.00001 0.00095 -0.00191 D107 -0.00536 -0.00000 0.00041 0.00001 0.00042 -0.00494 D108 3.10990 -0.00000 0.00045 0.00004 0.00049 3.11039 D109 3.11237 0.00000 -0.00077 0.00001 -0.00075 3.11161 D110 -0.01766 0.00000 -0.00078 0.00002 -0.00076 -0.01842 D111 -0.00253 0.00000 -0.00029 -0.00004 -0.00033 -0.00285 D112 -3.13255 0.00000 -0.00030 -0.00003 -0.00034 -3.13289 D113 3.12934 -0.00000 -0.00016 -0.00001 -0.00017 3.12917 D114 0.00496 -0.00000 -0.00029 0.00006 -0.00024 0.00472 D115 0.01239 -0.00000 -0.00020 -0.00003 -0.00023 0.01216 D116 -3.11200 -0.00000 -0.00033 0.00003 -0.00030 -3.11230 D117 -0.70147 -0.00000 -0.00202 -0.00040 -0.00242 -0.70389 D118 1.37507 0.00000 -0.00213 -0.00040 -0.00253 1.37254 D119 -2.81521 -0.00000 -0.00207 -0.00039 -0.00246 -2.81767 D120 2.41421 -0.00000 -0.00198 -0.00037 -0.00235 2.41186 D121 -1.79243 0.00000 -0.00209 -0.00037 -0.00246 -1.79489 D122 0.30047 -0.00000 -0.00203 -0.00036 -0.00239 0.29808 D123 0.00347 0.00000 0.00004 -0.00009 -0.00005 0.00342 D124 -3.12070 0.00001 0.00040 -0.00024 0.00015 -3.12055 D125 -3.12083 0.00000 -0.00009 -0.00003 -0.00012 -3.12095 D126 0.03819 0.00000 0.00026 -0.00018 0.00009 0.03827 D127 3.13554 -0.00000 0.00014 0.00001 0.00015 3.13569 D128 -0.01179 -0.00000 0.00009 0.00006 0.00015 -0.01164 D129 -0.02350 -0.00000 -0.00022 0.00016 -0.00006 -0.02356 D130 3.11236 -0.00001 -0.00027 0.00021 -0.00006 3.11230 D131 1.51994 -0.00001 -0.00856 -0.00246 -0.01102 1.50892 D132 -0.56284 -0.00000 -0.00826 -0.00240 -0.01066 -0.57351 D133 -2.67702 -0.00001 -0.00841 -0.00239 -0.01080 -2.68782 D134 -1.60364 -0.00000 -0.00820 -0.00262 -0.01081 -1.61445 D135 2.59676 0.00000 -0.00789 -0.00256 -0.01045 2.58631 D136 0.48258 -0.00000 -0.00804 -0.00254 -0.01058 0.47200 D137 0.01140 0.00000 0.00003 0.00000 0.00004 0.01144 D138 -3.14124 0.00000 0.00005 -0.00000 0.00005 -3.14119 D139 -3.13589 -0.00000 -0.00001 0.00005 0.00004 -3.13585 D140 -0.00535 0.00000 0.00001 0.00004 0.00005 -0.00530 D141 1.19494 -0.00000 0.00141 -0.00016 0.00125 1.19619 D142 -2.98326 -0.00000 0.00136 -0.00014 0.00122 -2.98203 D143 -0.87792 -0.00000 0.00138 -0.00015 0.00123 -0.87669 D144 -1.93523 -0.00000 0.00140 -0.00015 0.00124 -1.93398 D145 0.16976 -0.00000 0.00134 -0.00013 0.00121 0.17097 D146 2.27510 -0.00000 0.00136 -0.00014 0.00122 2.27632 D147 3.09509 0.00000 0.00022 -0.00005 0.00017 3.09526 D148 -0.04207 -0.00000 0.00018 -0.00004 0.00015 -0.04192 D149 0.00011 -0.00000 -0.00005 -0.00004 -0.00008 0.00003 D150 -3.13704 -0.00000 -0.00008 -0.00002 -0.00010 -3.13715 D151 -3.10707 0.00000 -0.00016 0.00004 -0.00012 -3.10719 D152 0.01318 0.00000 -0.00017 0.00005 -0.00012 0.01306 D153 -0.00977 0.00000 0.00009 0.00002 0.00011 -0.00966 D154 3.11048 0.00000 0.00008 0.00003 0.00011 3.11059 D155 3.13670 0.00000 -0.00008 0.00004 -0.00004 3.13666 D156 0.00677 0.00000 0.00001 0.00003 0.00004 0.00681 D157 -0.00909 0.00000 -0.00004 0.00002 -0.00002 -0.00911 D158 -3.13901 0.00000 0.00005 0.00001 0.00006 -3.13896 D159 1.37587 0.00000 0.00023 0.00001 0.00025 1.37611 D160 -2.80842 0.00000 0.00021 0.00000 0.00021 -2.80821 D161 -0.70180 -0.00000 0.00018 0.00000 0.00019 -0.70162 D162 -1.76133 0.00000 0.00019 0.00003 0.00023 -1.76110 D163 0.33757 -0.00000 0.00017 0.00002 0.00019 0.33776 D164 2.44419 -0.00000 0.00015 0.00002 0.00016 2.44435 D165 -0.00370 0.00000 -0.00002 -0.00000 -0.00002 -0.00372 D166 3.11884 -0.00000 -0.00016 0.00001 -0.00016 3.11869 D167 -3.13353 0.00000 0.00007 -0.00002 0.00006 -3.13348 D168 -0.01099 -0.00000 -0.00007 -0.00001 -0.00008 -0.01107 D169 3.13237 -0.00000 0.00004 -0.00002 0.00002 3.13239 D170 -0.00649 0.00000 0.00006 -0.00001 0.00005 -0.00644 D171 0.01000 0.00000 0.00019 -0.00003 0.00016 0.01016 D172 -3.12887 0.00000 0.00021 -0.00002 0.00019 -3.12868 D173 -1.22824 -0.00000 -0.00095 -0.00008 -0.00102 -1.22927 D174 2.96184 -0.00000 -0.00086 -0.00008 -0.00095 2.96089 D175 0.85261 0.00000 -0.00090 -0.00007 -0.00097 0.85164 D176 1.89363 -0.00000 -0.00110 -0.00007 -0.00117 1.89246 D177 -0.19947 -0.00000 -0.00101 -0.00007 -0.00109 -0.20056 D178 -2.30870 0.00000 -0.00105 -0.00006 -0.00111 -2.30981 D179 0.01319 -0.00000 -0.00009 -0.00000 -0.00010 0.01310 D180 -3.10776 -0.00000 -0.00008 -0.00001 -0.00009 -3.10785 D181 -3.12569 -0.00000 -0.00008 0.00001 -0.00007 -3.12576 D182 0.03654 -0.00000 -0.00007 -0.00000 -0.00007 0.03648 D183 0.99046 -0.00000 0.00042 -0.00031 0.00011 0.99056 D184 3.09138 -0.00000 0.00033 -0.00029 0.00004 3.09142 D185 -1.08115 0.00000 0.00037 -0.00030 0.00007 -1.08107 D186 -2.17236 -0.00000 0.00041 -0.00030 0.00011 -2.17225 D187 -0.07143 -0.00000 0.00032 -0.00028 0.00004 -0.07139 D188 2.03923 0.00000 0.00036 -0.00029 0.00007 2.03930 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.025588 0.001800 NO RMS Displacement 0.002238 0.001200 NO Predicted change in Energy=-2.352935D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 18:35:58 2016, MaxMem= 2147483648 cpu: 16.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.24D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661109 -0.896984 -0.519711 2 15 0 -1.660514 -0.897961 0.519586 3 6 0 3.354641 -1.525123 -0.202132 4 6 0 3.708517 -2.334975 0.909567 5 6 0 5.043022 -2.732149 1.062961 6 1 0 5.307742 -3.344257 1.925864 7 6 0 6.045714 -2.357108 0.165065 8 6 0 5.683100 -1.551580 -0.917975 9 1 0 6.447657 -1.239877 -1.630531 10 6 0 4.363841 -1.133718 -1.125463 11 6 0 2.727453 -2.776443 1.973086 12 1 0 2.031056 -1.971002 2.240187 13 6 0 7.470562 -2.827026 0.346653 14 1 0 7.630666 -3.793665 -0.155169 15 6 0 4.072609 -0.262528 -2.329324 16 1 0 3.808015 0.761117 -2.031435 17 6 0 1.698477 0.933657 -0.423785 18 6 0 2.457585 1.635865 0.549181 19 6 0 2.471299 3.034512 0.512378 20 1 0 3.052920 3.567746 1.265835 21 6 0 1.758629 3.765615 -0.442251 22 6 0 1.015268 3.057606 -1.388160 23 1 0 0.444293 3.605179 -2.137335 24 6 0 0.975798 1.660422 -1.404826 25 6 0 3.263536 0.950094 1.629240 26 1 0 4.217193 0.572062 1.238290 27 6 0 1.778541 5.275883 -0.425901 28 1 0 2.805265 5.658026 -0.341561 29 6 0 0.182674 0.969764 -2.488754 30 1 0 -0.560477 0.288753 -2.061107 31 6 0 -3.354095 -1.526289 0.202552 32 6 0 -3.708269 -2.336310 -0.909118 33 6 0 -5.042825 -2.732663 -1.062743 34 1 0 -5.307663 -3.344712 -1.925669 35 6 0 -6.045549 -2.356832 -0.164966 36 6 0 -5.682631 -1.551643 0.918015 37 1 0 -6.447173 -1.239581 1.630407 38 6 0 -4.363038 -1.134425 1.125722 39 6 0 -2.726967 -2.778587 -1.972059 40 1 0 -2.031309 -1.972908 -2.240432 41 6 0 -7.470555 -2.825808 -0.347783 42 1 0 -7.622369 -3.809082 0.123321 43 6 0 -4.071670 -0.263480 2.329719 44 1 0 -3.807626 0.760376 2.032064 45 6 0 -1.698577 0.932689 0.423746 46 6 0 -2.457927 1.634568 -0.549286 47 6 0 -2.472145 3.033196 -0.512570 48 1 0 -3.053925 3.566171 -1.266089 49 6 0 -1.759787 3.764621 0.442061 50 6 0 -1.016190 3.056950 1.388018 51 1 0 -0.445450 3.604775 2.137187 52 6 0 -0.976202 1.659764 1.404759 53 6 0 -3.263664 0.948426 -1.629262 54 1 0 -4.217296 0.570351 -1.238293 55 6 0 -1.780584 5.274885 0.425780 56 1 0 -1.218101 5.664419 -0.434955 57 6 0 -0.182866 0.969469 2.488762 58 1 0 0.560631 0.288788 2.061181 59 14 0 0.000639 -2.255656 -0.000138 60 1 0 -1.329280 5.687983 1.336372 61 1 0 -2.807789 5.656422 0.344466 62 1 0 -4.946737 -0.217945 2.989276 63 1 0 -3.218705 -0.655721 2.901107 64 1 0 -7.720164 -2.930318 -1.411793 65 1 0 -8.180970 -2.126370 0.111225 66 1 0 -2.110926 -3.620053 -1.627379 67 1 0 -3.262819 -3.099436 -2.874315 68 1 0 -0.340836 1.705034 -3.111216 69 1 0 0.841662 0.364180 -3.127729 70 1 0 1.329590 5.688747 -1.337766 71 1 0 1.213265 5.665033 0.433179 72 1 0 3.478047 1.653224 2.443451 73 1 0 2.731305 0.087730 2.043571 74 1 0 0.340264 1.704980 3.111261 75 1 0 -0.841639 0.363602 3.127680 76 1 0 -3.478201 1.651329 -2.443662 77 1 0 -2.731269 0.086034 -2.043330 78 1 0 2.112231 -3.619045 1.629707 79 1 0 3.263543 -3.095418 2.875875 80 1 0 4.947913 -0.216434 -2.988524 81 1 0 3.220024 -0.654912 -2.901185 82 1 0 7.710281 -2.964967 1.409018 83 1 0 8.182914 -2.110806 -0.082710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245269 0.0644011 0.0495725 Leave Link 202 at Mon Jul 4 18:35:58 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1185171984 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978175684 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9206996301 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 18:35:58 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0849869944 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:38:33 2016, MaxMem= 2147483648 cpu: 1233.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:38:34 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000027 0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58333995385 Leave Link 401 at Mon Jul 4 18:38:48 2016, MaxMem= 2147483648 cpu: 114.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93205313526 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93205313526 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=2.88D-03 OVMax= 1.23D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.57D-05 CP: 1.00D+00 E= -2369.93209321147 Delta-E= -0.000040076206 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93209321147 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-02 0.996D+00 Coeff: 0.396D-02 0.996D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.56D-04 DE=-4.01D-05 OVMax= 8.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93227059235 Delta-E= -0.000177380881 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227059235 IErMin= 1 ErrMin= 6.22D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-06 BMatP= 9.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.56D-04 DE=-1.77D-04 OVMax= 1.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 1.00D+00 E= -2369.93227141452 Delta-E= -0.000000822176 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93227141452 IErMin= 1 ErrMin= 6.22D-05 ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-06 BMatP= 9.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D+00 0.507D+00 Coeff: 0.493D+00 0.507D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=8.22D-04 DE=-8.22D-07 OVMax= 3.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.52D-06 CP: 1.00D+00 9.86D-01 E= -2369.93226620892 Delta-E= 0.000005205600 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93227141452 IErMin= 1 ErrMin= 6.22D-05 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 9.32D-06 IDIUse=3 WtCom= 4.70D-01 WtEn= 5.30D-01 Coeff-Com: 0.657D-02 0.547D+00 0.446D+00 Coeff-En: 0.000D+00 0.559D+00 0.441D+00 Coeff: 0.309D-02 0.553D+00 0.444D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=3.25D-04 DE= 5.21D-06 OVMax= 1.27D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.02D+00 5.40D-01 E= -2369.93228279445 Delta-E= -0.000016585528 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228279445 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 9.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.374D+00 0.307D+00 0.333D+00 Coeff: -0.141D-01 0.374D+00 0.307D+00 0.333D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=1.03D-04 DE=-1.66D-05 OVMax= 4.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.02D+00 4.89D-01 5.95D-01 E= -2369.93228337875 Delta-E= -0.000000584298 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228337875 IErMin= 5 ErrMin= 6.92D-06 ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-02 0.204D+00 0.167D+00 0.230D+00 0.409D+00 Coeff: -0.982D-02 0.204D+00 0.167D+00 0.230D+00 0.409D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.47D-05 DE=-5.84D-07 OVMax= 8.34D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.02D+00 4.94D-01 6.35D-01 7.53D-01 E= -2369.93228341657 Delta-E= -0.000000037816 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228341657 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.602D-01 0.497D-01 0.889D-01 0.290D+00 0.515D+00 Coeff: -0.325D-02 0.602D-01 0.497D-01 0.889D-01 0.290D+00 0.515D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=8.72D-06 DE=-3.78D-08 OVMax= 2.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.02D+00 4.95D-01 6.33D-01 7.75D-01 CP: 6.85D-01 E= -2369.93228342136 Delta-E= -0.000000004795 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228342136 IErMin= 7 ErrMin= 6.81D-07 ErrMax= 6.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.203D-01 0.169D-01 0.369D-01 0.154D+00 0.341D+00 Coeff-Com: 0.432D+00 Coeff: -0.120D-02 0.203D-01 0.169D-01 0.369D-01 0.154D+00 0.341D+00 Coeff: 0.432D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=2.52D-06 DE=-4.79D-09 OVMax= 8.09D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 1.02D+00 4.94D-01 6.32D-01 7.83D-01 CP: 6.92D-01 7.26D-01 E= -2369.93228342185 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93228342185 IErMin= 8 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-03 0.649D-02 0.544D-02 0.141D-01 0.674D-01 0.168D+00 Coeff-Com: 0.302D+00 0.437D+00 Coeff: -0.437D-03 0.649D-02 0.544D-02 0.141D-01 0.674D-01 0.168D+00 Coeff: 0.302D+00 0.437D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.23D-06 DE=-4.89D-10 OVMax= 4.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.91D-09 CP: 1.00D+00 1.02D+00 4.94D-01 6.34D-01 7.83D-01 CP: 6.98D-01 7.47D-01 6.22D-01 E= -2369.93228342184 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.93228342185 IErMin= 9 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.219D-02 0.189D-02 0.575D-02 0.300D-01 0.816D-01 Coeff-Com: 0.170D+00 0.326D+00 0.383D+00 Coeff: -0.180D-03 0.219D-02 0.189D-02 0.575D-02 0.300D-01 0.816D-01 Coeff: 0.170D+00 0.326D+00 0.383D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=7.43D-07 DE= 7.28D-12 OVMax= 2.76D-06 SCF Done: E(RB97D) = -2369.93228342 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0032 KE= 2.362485216227D+03 PE=-1.603937696679D+04 EE= 6.067038767513D+03 Leave Link 502 at Mon Jul 4 18:42:28 2016, MaxMem= 2147483648 cpu: 1737.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 18:42:29 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 18:42:29 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 18:43:08 2016, MaxMem= 2147483648 cpu: 306.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-4.70389586D-04 8.54623376D-01-1.05087496D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012982 0.000019522 0.000007291 2 15 0.000022051 0.000022623 -0.000020241 3 6 0.000001928 -0.000011884 -0.000014626 4 6 0.000007908 0.000008752 0.000007931 5 6 -0.000001514 -0.000008530 0.000007046 6 1 0.000002614 -0.000002246 -0.000005046 7 6 -0.000009113 -0.000001869 -0.000001657 8 6 0.000005292 0.000001316 -0.000005808 9 1 -0.000000521 0.000001406 -0.000004827 10 6 -0.000008481 -0.000008891 -0.000005394 11 6 0.000004239 0.000002511 -0.000008690 12 1 0.000000546 -0.000003340 -0.000000003 13 6 -0.000003795 -0.000002468 0.000001356 14 1 0.000004863 -0.000005286 -0.000013400 15 6 -0.000001590 0.000008203 -0.000014952 16 1 0.000003227 -0.000002359 0.000001923 17 6 0.000009909 0.000005254 -0.000014474 18 6 0.000008050 0.000006493 0.000006020 19 6 -0.000003592 -0.000012359 -0.000006844 20 1 -0.000000605 0.000001383 -0.000002260 21 6 0.000006366 0.000010701 0.000005956 22 6 -0.000003289 0.000006288 -0.000012757 23 1 0.000000845 -0.000001019 0.000003812 24 6 -0.000005808 -0.000016558 0.000002959 25 6 0.000004367 -0.000006101 0.000000612 26 1 -0.000001414 -0.000003112 -0.000002413 27 6 0.000004108 0.000004597 0.000000228 28 1 -0.000000572 -0.000001872 -0.000002332 29 6 -0.000001404 0.000005360 0.000006890 30 1 -0.000001123 -0.000003452 0.000001367 31 6 -0.000006010 -0.000002845 0.000014072 32 6 -0.000009673 0.000004466 -0.000009331 33 6 -0.000000224 -0.000008065 -0.000003007 34 1 -0.000002246 -0.000000935 0.000004562 35 6 0.000009053 0.000000750 0.000005228 36 6 -0.000005290 -0.000001743 0.000004017 37 1 0.000000536 0.000002280 0.000003363 38 6 0.000011898 -0.000007830 0.000009257 39 6 -0.000004690 0.000007899 0.000008615 40 1 -0.000000099 -0.000005014 0.000001102 41 6 0.000003636 -0.000005811 0.000000726 42 1 -0.000001950 0.000001268 0.000011587 43 6 0.000002739 0.000010714 0.000012034 44 1 -0.000004935 -0.000001915 0.000000549 45 6 -0.000009390 0.000009175 0.000013002 46 6 -0.000007114 -0.000000013 -0.000013571 47 6 0.000003151 -0.000004329 0.000010431 48 1 0.000000545 0.000001620 0.000001397 49 6 -0.000003926 0.000009308 -0.000006174 50 6 0.000004843 0.000006418 0.000008076 51 1 -0.000001624 -0.000002115 -0.000003136 52 6 0.000003122 -0.000014262 0.000000459 53 6 -0.000007791 -0.000004568 0.000004846 54 1 0.000001974 -0.000002528 0.000002970 55 6 -0.000004078 0.000003600 -0.000001998 56 1 0.000002208 -0.000001087 0.000000564 57 6 -0.000002221 0.000006408 -0.000003957 58 1 0.000002997 -0.000004957 0.000001740 59 14 -0.000003016 -0.000007459 0.000004156 60 1 0.000001433 -0.000000936 0.000001226 61 1 0.000000529 -0.000000814 0.000002845 62 1 -0.000000109 0.000002977 0.000002882 63 1 0.000000067 -0.000002082 -0.000001866 64 1 -0.000000492 0.000003972 0.000005534 65 1 -0.000004240 0.000001390 0.000005328 66 1 0.000000903 -0.000002301 0.000004417 67 1 -0.000001372 0.000003929 0.000002727 68 1 -0.000004495 0.000001941 0.000000447 69 1 0.000000877 -0.000001209 -0.000003042 70 1 -0.000001074 -0.000001584 -0.000001141 71 1 -0.000002365 -0.000000924 -0.000000712 72 1 0.000000987 -0.000000852 -0.000002239 73 1 -0.000000645 -0.000002669 -0.000002362 74 1 0.000004614 0.000001055 -0.000000913 75 1 0.000000447 -0.000001993 0.000002047 76 1 -0.000000601 0.000000091 0.000002310 77 1 -0.000001337 -0.000001611 0.000003631 78 1 -0.000000956 -0.000002406 -0.000002907 79 1 0.000002503 0.000002375 -0.000003261 80 1 0.000000084 0.000001808 -0.000004104 81 1 -0.000000454 -0.000003063 0.000001349 82 1 -0.000000665 0.000004725 -0.000008210 83 1 0.000003427 -0.000003308 -0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022623 RMS 0.000006064 Leave Link 716 at Mon Jul 4 18:43:08 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034596 RMS 0.000004958 Search for a local minimum. Step number 50 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49583D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.56D-07 DEPred=-2.35D-07 R= 6.65D-01 Trust test= 6.65D-01 RLast= 2.94D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 1 ITU= -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00009 0.00038 0.00048 0.00269 0.00371 Eigenvalues --- 0.00464 0.00474 0.00479 0.00504 0.00515 Eigenvalues --- 0.00522 0.00561 0.00875 0.01149 0.01252 Eigenvalues --- 0.01261 0.01306 0.01313 0.01334 0.01352 Eigenvalues --- 0.01390 0.01412 0.01427 0.01448 0.01484 Eigenvalues --- 0.01496 0.01527 0.01587 0.01626 0.01787 Eigenvalues --- 0.01851 0.01942 0.01947 0.01983 0.02007 Eigenvalues --- 0.02037 0.02038 0.02041 0.02045 0.02049 Eigenvalues --- 0.02053 0.02061 0.02070 0.02084 0.02124 Eigenvalues --- 0.02160 0.02282 0.02341 0.02824 0.02901 Eigenvalues --- 0.03078 0.03645 0.03848 0.06152 0.06895 Eigenvalues --- 0.06990 0.07005 0.07017 0.07024 0.07038 Eigenvalues --- 0.07049 0.07060 0.07072 0.07083 0.07085 Eigenvalues --- 0.07090 0.07096 0.07099 0.07104 0.07115 Eigenvalues --- 0.07121 0.07135 0.07148 0.07153 0.07162 Eigenvalues --- 0.07183 0.07229 0.07583 0.13564 0.15044 Eigenvalues --- 0.15690 0.15734 0.15788 0.15873 0.15964 Eigenvalues --- 0.15982 0.15987 0.15990 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16013 Eigenvalues --- 0.16013 0.16028 0.16034 0.16036 0.16047 Eigenvalues --- 0.16073 0.16102 0.16115 0.16149 0.16233 Eigenvalues --- 0.16273 0.16397 0.18154 0.19486 0.19840 Eigenvalues --- 0.20294 0.21096 0.21749 0.22818 0.23174 Eigenvalues --- 0.23461 0.23471 0.23484 0.23500 0.23510 Eigenvalues --- 0.23595 0.23846 0.23909 0.24044 0.24200 Eigenvalues --- 0.24478 0.24739 0.24781 0.24875 0.24951 Eigenvalues --- 0.24992 0.24995 0.25000 0.25025 0.25061 Eigenvalues --- 0.25211 0.25440 0.26167 0.28137 0.28909 Eigenvalues --- 0.29004 0.29737 0.30012 0.30083 0.30195 Eigenvalues --- 0.30262 0.30294 0.30375 0.30391 0.30453 Eigenvalues --- 0.30492 0.30823 0.30945 0.31243 0.32876 Eigenvalues --- 0.33197 0.33221 0.33248 0.33297 0.33304 Eigenvalues --- 0.33331 0.33349 0.33352 0.33369 0.33402 Eigenvalues --- 0.33411 0.33420 0.33421 0.33427 0.33439 Eigenvalues --- 0.33454 0.33458 0.33464 0.33485 0.33493 Eigenvalues --- 0.33499 0.33513 0.33523 0.33551 0.33576 Eigenvalues --- 0.33590 0.33615 0.33625 0.33690 0.33786 Eigenvalues --- 0.33940 0.34002 0.34013 0.34207 0.34463 Eigenvalues --- 0.34491 0.34533 0.34542 0.34554 0.34639 Eigenvalues --- 0.34732 0.35032 0.35527 0.35748 0.37975 Eigenvalues --- 0.38167 0.39352 0.40709 0.40892 0.41113 Eigenvalues --- 0.42052 0.42377 0.42952 0.43115 0.43899 Eigenvalues --- 0.44195 0.44455 0.44464 0.44728 0.44797 Eigenvalues --- 0.44848 0.45078 0.45177 0.45219 0.45513 Eigenvalues --- 0.45754 0.46640 0.49482 0.51984 0.63373 Eigenvalues --- 0.67172 0.81671 2.71483 Eigenvalue 1 is 8.67D-05 Eigenvector: D134 D131 D136 D133 D135 1 0.36181 0.36160 0.35205 0.35184 0.35123 D132 D50 D47 D51 D52 1 0.35103 -0.20431 -0.20236 -0.19914 -0.19856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.98742060D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.54D-07 SmlDif= 1.00D-05 RMS Error= 0.2174273395D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.60669 -0.88820 -0.13525 0.61347 -0.19671 Iteration 1 RMS(Cart)= 0.00129234 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.43D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46571 0.00000 -0.00005 -0.00001 -0.00005 3.46566 R2 3.46488 -0.00001 0.00001 -0.00001 -0.00000 3.46487 R3 4.17159 -0.00000 -0.00011 -0.00004 -0.00016 4.17144 R4 3.46574 -0.00000 -0.00004 0.00001 -0.00003 3.46571 R5 3.46491 -0.00001 0.00003 0.00001 0.00004 3.46495 R6 4.17149 0.00000 0.00000 0.00004 0.00004 4.17154 R7 2.68379 -0.00001 0.00007 0.00004 0.00011 2.68389 R8 2.68861 -0.00001 -0.00008 -0.00004 -0.00012 2.68849 R9 2.64709 0.00001 -0.00006 -0.00003 -0.00010 2.64699 R10 2.85871 0.00000 -0.00002 0.00000 -0.00001 2.85870 R11 2.06089 0.00000 -0.00000 0.00000 -0.00000 2.06089 R12 2.64039 0.00000 0.00005 0.00004 0.00008 2.64047 R13 2.64112 0.00000 -0.00006 -0.00003 -0.00009 2.64103 R14 2.85592 -0.00000 -0.00000 0.00000 0.00000 2.85592 R15 2.06096 0.00000 -0.00001 -0.00000 -0.00001 2.06095 R16 2.64434 -0.00000 0.00004 0.00003 0.00007 2.64441 R17 2.86159 0.00000 -0.00001 0.00001 -0.00000 2.86159 R18 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 R19 2.07559 -0.00000 -0.00000 -0.00000 -0.00001 2.07558 R20 2.07368 -0.00000 -0.00000 -0.00000 -0.00001 2.07367 R21 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08028 R22 2.07450 0.00000 0.00001 0.00002 0.00003 2.07453 R23 2.07420 -0.00000 -0.00002 -0.00002 -0.00004 2.07416 R24 2.07577 -0.00000 -0.00001 -0.00000 -0.00002 2.07576 R25 2.07253 -0.00000 -0.00001 -0.00000 -0.00001 2.07252 R26 2.07689 0.00000 -0.00000 0.00000 -0.00000 2.07689 R27 2.68315 -0.00001 0.00005 0.00001 0.00005 2.68320 R28 2.68108 -0.00000 -0.00003 -0.00001 -0.00004 2.68103 R29 2.64410 -0.00000 -0.00002 -0.00001 -0.00003 2.64408 R30 2.85740 0.00001 -0.00002 0.00000 -0.00002 2.85739 R31 2.06172 0.00000 -0.00001 0.00000 -0.00000 2.06172 R32 2.64138 0.00001 0.00000 0.00001 0.00001 2.64139 R33 2.63792 -0.00000 -0.00002 -0.00001 -0.00003 2.63789 R34 2.85441 0.00000 0.00000 0.00000 0.00000 2.85441 R35 2.05894 0.00000 -0.00001 0.00000 -0.00001 2.05893 R36 2.64154 0.00001 0.00000 0.00001 0.00001 2.64155 R37 2.85402 0.00000 0.00001 0.00000 0.00001 2.85403 R38 2.07458 0.00000 -0.00001 -0.00000 -0.00001 2.07457 R39 2.07297 -0.00000 -0.00001 0.00000 -0.00001 2.07297 R40 2.06889 0.00000 0.00000 -0.00000 0.00000 2.06890 R41 2.07639 -0.00000 -0.00001 0.00001 -0.00001 2.07638 R42 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 R43 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 R44 2.06917 0.00000 -0.00000 -0.00000 -0.00000 2.06916 R45 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07194 R46 2.07809 -0.00000 -0.00001 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2.07576 R65 2.07253 -0.00000 -0.00001 -0.00000 -0.00001 2.07252 R66 2.07688 0.00000 -0.00000 0.00000 -0.00000 2.07688 R67 2.68317 -0.00002 0.00004 0.00000 0.00004 2.68322 R68 2.68105 -0.00000 -0.00003 0.00000 -0.00003 2.68102 R69 2.64407 0.00000 -0.00001 -0.00001 -0.00002 2.64405 R70 2.85740 0.00001 -0.00001 0.00000 -0.00001 2.85738 R71 2.06173 0.00000 -0.00000 0.00000 -0.00000 2.06173 R72 2.64140 0.00001 -0.00000 0.00001 0.00000 2.64140 R73 2.63789 0.00000 -0.00002 -0.00001 -0.00003 2.63786 R74 2.85442 0.00000 -0.00000 -0.00000 -0.00000 2.85442 R75 2.05894 0.00000 -0.00001 0.00000 -0.00001 2.05893 R76 2.64157 0.00001 0.00001 0.00000 0.00001 2.64158 R77 2.85402 0.00000 0.00001 0.00000 0.00001 2.85403 R78 2.07458 0.00000 -0.00001 0.00000 -0.00000 2.07458 R79 2.07297 -0.00000 -0.00000 0.00000 -0.00000 2.07297 R80 2.06890 0.00000 -0.00001 -0.00000 -0.00001 2.06889 R81 2.07783 -0.00000 0.00000 -0.00001 -0.00000 2.07783 R82 2.07311 -0.00000 0.00000 -0.00000 0.00000 2.07311 R83 2.07641 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2.07708 A16 2.05612 -0.00001 0.00001 -0.00000 0.00001 2.05613 A17 2.11286 -0.00000 -0.00005 -0.00006 -0.00012 2.11274 A18 2.11406 0.00001 0.00004 0.00007 0.00011 2.11417 A19 2.08190 0.00000 -0.00002 -0.00001 -0.00002 2.08187 A20 2.13131 -0.00000 0.00001 0.00000 0.00001 2.13132 A21 2.06997 -0.00000 0.00001 0.00000 0.00001 2.06998 A22 2.08330 0.00001 -0.00002 0.00000 -0.00002 2.08329 A23 2.13861 -0.00002 0.00001 -0.00001 0.00001 2.13861 A24 2.06122 0.00001 0.00001 0.00000 0.00001 2.06123 A25 1.94804 0.00000 0.00001 -0.00000 0.00001 1.94804 A26 1.94695 0.00000 -0.00001 -0.00000 -0.00001 1.94694 A27 1.92452 -0.00000 0.00001 0.00000 0.00001 1.92452 A28 1.85834 0.00000 -0.00002 -0.00000 -0.00002 1.85832 A29 1.89971 -0.00000 0.00002 0.00000 0.00002 1.89973 A30 1.88373 -0.00000 -0.00001 0.00000 -0.00001 1.88372 A31 1.93412 -0.00000 -0.00001 0.00002 0.00001 1.93412 A32 1.94038 -0.00000 0.00001 -0.00001 -0.00000 1.94038 A33 1.94119 -0.00000 0.00001 -0.00001 0.00000 1.94119 A34 1.87450 -0.00000 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D30 0.00488 0.00000 -0.00006 -0.00002 -0.00009 0.00479 D31 0.01239 0.00000 -0.00009 0.00003 -0.00007 0.01232 D32 -3.11208 0.00000 -0.00010 0.00003 -0.00007 -3.11215 D33 -0.70189 0.00000 -0.00044 0.00001 -0.00043 -0.70232 D34 1.37467 0.00000 -0.00046 0.00000 -0.00045 1.37421 D35 -2.81566 0.00000 -0.00047 0.00001 -0.00046 -2.81612 D36 2.41380 0.00000 -0.00039 -0.00005 -0.00044 2.41336 D37 -1.79283 0.00000 -0.00042 -0.00005 -0.00047 -1.79330 D38 0.30003 0.00000 -0.00043 -0.00005 -0.00048 0.29955 D39 0.00357 0.00000 -0.00001 0.00000 -0.00001 0.00357 D40 -3.12007 -0.00000 -0.00001 -0.00001 -0.00002 -3.12009 D41 -3.12081 0.00000 -0.00002 0.00000 -0.00002 -3.12083 D42 0.03873 0.00000 -0.00002 -0.00001 -0.00003 0.03870 D43 3.13551 -0.00000 0.00003 -0.00002 0.00001 3.13553 D44 -0.01187 -0.00000 0.00004 0.00001 0.00005 -0.01182 D45 -0.02404 -0.00000 0.00003 -0.00000 0.00002 -0.02402 D46 3.11176 -0.00000 0.00003 0.00003 0.00006 3.11182 D47 1.54366 -0.00001 -0.00331 -0.00368 -0.00699 1.53667 D48 -0.53967 -0.00001 -0.00320 -0.00359 -0.00678 -0.54645 D49 -2.65406 -0.00000 -0.00323 -0.00357 -0.00680 -2.66087 D50 -1.57939 -0.00001 -0.00330 -0.00370 -0.00700 -1.58639 D51 2.62047 -0.00001 -0.00319 -0.00361 -0.00680 2.61367 D52 0.50607 -0.00001 -0.00323 -0.00359 -0.00682 0.49926 D53 0.01143 -0.00000 0.00001 -0.00001 0.00000 0.01143 D54 -3.14121 -0.00000 0.00007 -0.00006 0.00002 -3.14120 D55 -3.13592 0.00000 0.00002 0.00003 0.00004 -3.13588 D56 -0.00538 -0.00000 0.00008 -0.00002 0.00005 -0.00532 D57 1.19509 -0.00000 -0.00006 -0.00014 -0.00020 1.19489 D58 -2.98312 -0.00000 -0.00004 -0.00012 -0.00016 -2.98328 D59 -0.87776 -0.00000 -0.00005 -0.00013 -0.00019 -0.87795 D60 -1.93508 -0.00000 -0.00012 -0.00009 -0.00021 -1.93529 D61 0.16990 -0.00000 -0.00010 -0.00007 -0.00017 0.16973 D62 2.27526 -0.00000 -0.00012 -0.00008 -0.00020 2.27506 D63 3.09516 0.00000 0.00006 0.00010 0.00017 3.09532 D64 -0.04208 0.00000 0.00011 0.00009 0.00019 -0.04189 D65 0.00001 0.00000 -0.00001 0.00007 0.00006 0.00007 D66 -3.13723 0.00000 0.00003 0.00005 0.00008 -3.13714 D67 -3.10712 -0.00000 -0.00002 -0.00008 -0.00010 -3.10722 D68 0.01315 -0.00000 -0.00005 -0.00009 -0.00013 0.01302 D69 -0.00966 -0.00000 0.00005 -0.00005 0.00000 -0.00965 D70 3.11061 -0.00000 0.00002 -0.00005 -0.00003 3.11058 D71 3.13669 0.00000 0.00000 -0.00002 -0.00002 3.13666 D72 0.00684 0.00000 -0.00001 -0.00004 -0.00005 0.00679 D73 -0.00902 -0.00000 -0.00004 -0.00001 -0.00005 -0.00907 D74 -3.13886 -0.00000 -0.00005 -0.00003 -0.00008 -3.13894 D75 1.37587 -0.00000 -0.00012 0.00001 -0.00011 1.37576 D76 -2.80845 -0.00000 -0.00011 0.00001 -0.00010 -2.80855 D77 -0.70188 0.00000 -0.00014 0.00001 -0.00013 -0.70200 D78 -1.76141 0.00000 -0.00008 -0.00000 -0.00008 -1.76149 D79 0.33746 0.00000 -0.00007 -0.00001 -0.00007 0.33738 D80 2.44403 0.00000 -0.00010 -0.00000 -0.00010 2.44393 D81 -0.00376 -0.00000 -0.00001 -0.00000 -0.00001 -0.00377 D82 3.11840 0.00000 -0.00004 0.00006 0.00002 3.11842 D83 -3.13351 -0.00000 -0.00002 -0.00002 -0.00004 -3.13355 D84 -0.01135 -0.00000 -0.00005 0.00004 -0.00001 -0.01136 D85 3.13240 0.00000 0.00002 0.00001 0.00003 3.13242 D86 -0.00642 -0.00000 0.00005 0.00002 0.00007 -0.00635 D87 0.01041 0.00000 0.00005 -0.00005 -0.00000 0.01041 D88 -3.12841 -0.00000 0.00008 -0.00004 0.00004 -3.12837 D89 0.84879 -0.00000 -0.00046 0.00070 0.00024 0.84903 D90 2.95815 -0.00000 -0.00046 0.00068 0.00023 2.95838 D91 -1.23215 0.00000 -0.00048 0.00070 0.00022 -1.23193 D92 -2.31292 0.00000 -0.00049 0.00076 0.00027 -2.31264 D93 -0.20356 0.00000 -0.00049 0.00074 0.00026 -0.20330 D94 1.88933 0.00000 -0.00051 0.00077 0.00025 1.88958 D95 0.01309 0.00000 -0.00007 -0.00000 -0.00007 0.01303 D96 -3.10788 0.00000 -0.00004 0.00000 -0.00003 -3.10791 D97 -3.12574 0.00000 -0.00004 0.00002 -0.00003 -3.12577 D98 0.03647 0.00000 -0.00001 0.00002 0.00001 0.03648 D99 0.99045 -0.00000 -0.00004 0.00010 0.00007 0.99051 D100 3.09131 0.00000 -0.00007 0.00011 0.00004 3.09135 D101 -1.08119 0.00000 -0.00006 0.00011 0.00005 -1.08114 D102 -2.17235 -0.00000 -0.00007 0.00010 0.00003 -2.17231 D103 -0.07148 0.00000 -0.00010 0.00010 0.00000 -0.07148 D104 2.03920 0.00000 -0.00009 0.00010 0.00002 2.03922 D105 -3.11725 -0.00001 0.00013 0.00009 0.00022 -3.11703 D106 -0.00191 -0.00001 0.00015 0.00002 0.00016 -0.00175 D107 -0.00494 -0.00000 0.00006 0.00006 0.00012 -0.00482 D108 3.11039 -0.00000 0.00008 -0.00002 0.00006 3.11045 D109 3.11161 0.00000 -0.00012 -0.00008 -0.00020 3.11142 D110 -0.01842 0.00001 -0.00013 -0.00006 -0.00019 -0.01862 D111 -0.00285 0.00000 -0.00006 -0.00004 -0.00010 -0.00295 D112 -3.13289 0.00000 -0.00007 -0.00003 -0.00010 -3.13299 D113 3.12917 0.00000 -0.00005 0.00002 -0.00003 3.12915 D114 0.00472 0.00000 -0.00003 -0.00002 -0.00006 0.00466 D115 0.01216 0.00000 -0.00006 0.00009 0.00003 0.01219 D116 -3.11230 0.00000 -0.00004 0.00004 -0.00000 -3.11230 D117 -0.70389 0.00000 -0.00067 -0.00003 -0.00069 -0.70458 D118 1.37254 0.00000 -0.00068 -0.00003 -0.00072 1.37182 D119 -2.81767 0.00000 -0.00068 -0.00002 -0.00070 -2.81837 D120 2.41186 0.00000 -0.00065 -0.00010 -0.00075 2.41112 D121 -1.79489 0.00000 -0.00067 -0.00010 -0.00077 -1.79566 D122 0.29808 0.00000 -0.00066 -0.00009 -0.00075 0.29733 D123 0.00342 0.00000 -0.00001 -0.00002 -0.00003 0.00339 D124 -3.12055 -0.00000 -0.00001 0.00003 0.00002 -3.12053 D125 -3.12095 0.00000 0.00001 -0.00007 -0.00006 -3.12101 D126 0.03827 0.00000 0.00001 -0.00002 -0.00001 0.03826 D127 3.13569 -0.00000 -0.00001 0.00005 0.00004 3.13573 D128 -0.01164 -0.00000 0.00001 0.00003 0.00005 -0.01160 D129 -0.02356 -0.00000 -0.00000 -0.00000 -0.00001 -0.02356 D130 3.11230 -0.00000 0.00002 -0.00002 -0.00000 3.11230 D131 1.50892 -0.00000 -0.00147 -0.00062 -0.00209 1.50683 D132 -0.57351 -0.00000 -0.00141 -0.00062 -0.00203 -0.57554 D133 -2.68782 -0.00000 -0.00146 -0.00058 -0.00204 -2.68985 D134 -1.61445 -0.00000 -0.00147 -0.00057 -0.00204 -1.61649 D135 2.58631 -0.00000 -0.00141 -0.00057 -0.00198 2.58433 D136 0.47200 -0.00000 -0.00146 -0.00052 -0.00199 0.47001 D137 0.01144 -0.00000 0.00002 -0.00000 0.00002 0.01146 D138 -3.14119 -0.00000 0.00003 -0.00002 0.00001 -3.14118 D139 -3.13585 0.00000 0.00004 -0.00002 0.00002 -3.13583 D140 -0.00530 -0.00000 0.00005 -0.00003 0.00002 -0.00528 D141 1.19619 -0.00001 0.00008 -0.00006 0.00002 1.19621 D142 -2.98203 -0.00000 0.00009 -0.00005 0.00004 -2.98200 D143 -0.87669 -0.00000 0.00008 -0.00006 0.00002 -0.87667 D144 -1.93398 -0.00000 0.00006 -0.00004 0.00002 -1.93396 D145 0.17097 -0.00000 0.00007 -0.00003 0.00004 0.17102 D146 2.27632 -0.00000 0.00006 -0.00004 0.00002 2.27634 D147 3.09526 -0.00000 0.00001 -0.00003 -0.00002 3.09523 D148 -0.04192 -0.00000 0.00002 -0.00005 -0.00003 -0.04195 D149 0.00003 -0.00000 -0.00004 0.00002 -0.00002 0.00001 D150 -3.13715 -0.00000 -0.00003 0.00001 -0.00002 -3.13717 D151 -3.10719 0.00000 -0.00000 0.00004 0.00004 -3.10715 D152 0.01306 0.00000 -0.00002 0.00002 0.00000 0.01306 D153 -0.00966 -0.00000 0.00004 -0.00001 0.00003 -0.00963 D154 3.11059 0.00000 0.00003 -0.00003 -0.00001 3.11059 D155 3.13666 0.00000 0.00000 -0.00003 -0.00003 3.13663 D156 0.00681 0.00000 0.00002 -0.00002 0.00001 0.00681 D157 -0.00911 0.00000 -0.00001 -0.00002 -0.00002 -0.00913 D158 -3.13896 0.00000 0.00001 -0.00000 0.00001 -3.13895 D159 1.37611 -0.00000 0.00007 -0.00002 0.00005 1.37616 D160 -2.80821 -0.00000 0.00005 -0.00002 0.00002 -2.80818 D161 -0.70162 0.00000 0.00003 -0.00002 0.00001 -0.70160 D162 -1.76110 -0.00000 0.00008 -0.00003 0.00005 -1.76105 D163 0.33776 -0.00000 0.00006 -0.00004 0.00002 0.33778 D164 2.44435 -0.00000 0.00005 -0.00003 0.00001 2.44436 D165 -0.00372 0.00000 -0.00001 0.00000 -0.00001 -0.00373 D166 3.11869 0.00000 -0.00006 0.00001 -0.00005 3.11864 D167 -3.13348 -0.00000 0.00001 0.00001 0.00002 -3.13346 D168 -0.01107 0.00000 -0.00004 0.00003 -0.00002 -0.01109 D169 3.13239 -0.00000 0.00001 -0.00001 -0.00000 3.13239 D170 -0.00644 -0.00000 0.00001 0.00001 0.00002 -0.00642 D171 0.01016 -0.00000 0.00006 -0.00003 0.00004 0.01020 D172 -3.12868 -0.00000 0.00007 -0.00000 0.00007 -3.12861 D173 -1.22927 0.00000 -0.00057 0.00064 0.00007 -1.22920 D174 2.96089 -0.00000 -0.00054 0.00062 0.00008 2.96098 D175 0.85164 -0.00000 -0.00054 0.00064 0.00009 0.85174 D176 1.89246 0.00000 -0.00062 0.00065 0.00003 1.89249 D177 -0.20056 -0.00000 -0.00059 0.00063 0.00004 -0.20052 D178 -2.30981 0.00000 -0.00060 0.00065 0.00005 -2.30976 D179 0.01310 0.00000 -0.00003 -0.00001 -0.00003 0.01306 D180 -3.10785 0.00000 -0.00001 0.00002 0.00000 -3.10785 D181 -3.12576 0.00000 -0.00002 0.00002 -0.00001 -3.12576 D182 0.03648 -0.00000 -0.00001 0.00004 0.00003 0.03651 D183 0.99056 -0.00000 0.00001 0.00013 0.00013 0.99070 D184 3.09142 0.00000 -0.00002 0.00013 0.00011 3.09153 D185 -1.08107 0.00000 -0.00001 0.00013 0.00012 -1.08095 D186 -2.17225 -0.00000 -0.00001 0.00010 0.00010 -2.17215 D187 -0.07139 0.00000 -0.00003 0.00010 0.00007 -0.07132 D188 2.03930 0.00000 -0.00002 0.00010 0.00008 2.03938 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.014341 0.001800 NO RMS Displacement 0.001292 0.001200 NO Predicted change in Energy=-9.236837D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 18:43:10 2016, MaxMem= 2147483648 cpu: 15.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.80D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.661028 -0.897114 -0.519397 2 15 0 -1.660530 -0.898253 0.519689 3 6 0 3.354639 -1.525127 -0.202152 4 6 0 3.708769 -2.334721 0.909728 5 6 0 5.043316 -2.731588 1.063092 6 1 0 5.308248 -3.343411 1.926132 7 6 0 6.045862 -2.356590 0.164948 8 6 0 5.682989 -1.551471 -0.918247 9 1 0 6.447423 -1.239847 -1.630961 10 6 0 4.363604 -1.133858 -1.125702 11 6 0 2.727818 -2.776113 1.973372 12 1 0 2.031576 -1.970595 2.240644 13 6 0 7.470783 -2.826242 0.346664 14 1 0 7.629131 -3.796435 -0.148812 15 6 0 4.072072 -0.263093 -2.329794 16 1 0 3.807153 0.760552 -2.032226 17 6 0 1.698451 0.933546 -0.423880 18 6 0 2.457657 1.635888 0.548952 19 6 0 2.471265 3.034518 0.511986 20 1 0 3.052918 3.567892 1.265317 21 6 0 1.758487 3.765492 -0.442669 22 6 0 1.015115 3.057366 -1.388460 23 1 0 0.444078 3.604821 -2.137666 24 6 0 0.975682 1.660172 -1.404924 25 6 0 3.263812 0.950311 1.628971 26 1 0 4.217403 0.572228 1.237927 27 6 0 1.778400 5.275762 -0.426401 28 1 0 2.805148 5.657907 -0.342408 29 6 0 0.182516 0.969303 -2.488695 30 1 0 -0.560591 0.288366 -2.060859 31 6 0 -3.354202 -1.526315 0.202716 32 6 0 -3.708462 -2.336314 -0.908988 33 6 0 -5.043084 -2.732272 -1.062783 34 1 0 -5.308001 -3.344270 -1.925717 35 6 0 -6.045822 -2.356132 -0.165116 36 6 0 -5.682806 -1.551086 0.917902 37 1 0 -6.447345 -1.238836 1.630210 38 6 0 -4.363106 -1.134222 1.125779 39 6 0 -2.727089 -2.778838 -1.971747 40 1 0 -2.031665 -1.973075 -2.240511 41 6 0 -7.470923 -2.824740 -0.348140 42 1 0 -7.622508 -3.808932 0.121117 43 6 0 -4.071645 -0.263407 2.329840 44 1 0 -3.807316 0.760396 2.032275 45 6 0 -1.698446 0.932423 0.423927 46 6 0 -2.457818 1.634360 -0.549081 47 6 0 -2.471962 3.032976 -0.512313 48 1 0 -3.053718 3.566017 -1.265802 49 6 0 -1.759536 3.764365 0.442299 50 6 0 -1.015941 3.056660 1.388210 51 1 0 -0.445144 3.604436 2.137364 52 6 0 -0.976007 1.659468 1.404894 53 6 0 -3.263637 0.948342 -1.629067 54 1 0 -4.217300 0.570357 -1.238093 55 6 0 -1.780278 5.274626 0.425937 56 1 0 -1.217854 5.664088 -0.434867 57 6 0 -0.182667 0.969109 2.488862 58 1 0 0.560860 0.288494 2.061230 59 14 0 0.000691 -2.255899 -0.000044 60 1 0 -1.328871 5.687775 1.336457 61 1 0 -2.807476 5.656192 0.344716 62 1 0 -4.946759 -0.217702 2.989317 63 1 0 -3.218832 -0.655906 2.901275 64 1 0 -7.721056 -2.927224 -1.412228 65 1 0 -8.181110 -2.126181 0.112535 66 1 0 -2.110786 -3.619954 -1.626704 67 1 0 -3.262874 -3.100268 -2.873832 68 1 0 -0.341066 1.704439 -3.111254 69 1 0 0.841481 0.363630 -3.127603 70 1 0 1.329174 5.688601 -1.338143 71 1 0 1.213381 5.664944 0.432831 72 1 0 3.478451 1.653576 2.443027 73 1 0 2.731666 0.088015 2.043556 74 1 0 0.340444 1.704582 3.111420 75 1 0 -0.841431 0.363181 3.127719 76 1 0 -3.478125 1.651315 -2.443416 77 1 0 -2.731350 0.085927 -2.043216 78 1 0 2.112406 -3.618583 1.630021 79 1 0 3.263999 -3.095258 2.876042 80 1 0 4.947331 -0.216926 -2.989042 81 1 0 3.219591 -0.655950 -2.901486 82 1 0 7.712671 -2.957211 1.409439 83 1 0 8.182681 -2.113425 -0.089016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245402 0.0643988 0.0495739 Leave Link 202 at Mon Jul 4 18:43:10 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1625112050 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978236568 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9646875483 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 18:43:10 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.37D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0848813490 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:45:47 2016, MaxMem= 2147483648 cpu: 1249.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:45:48 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000021 -0.000014 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 18:45:51 2016, MaxMem= 2147483648 cpu: 25.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93227277985 DIIS: error= 7.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227277985 IErMin= 1 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-06 BMatP= 6.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=4.95D-04 OVMax= 7.81D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 E= -2369.93228356272 Delta-E= -0.000010782867 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93228356272 IErMin= 2 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 6.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02 0.100D+01 Coeff: -0.461D-02 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=4.09D-05 DE=-1.08D-05 OVMax= 1.32D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 9.92D-01 E= -2369.93228353353 Delta-E= 0.000000029188 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93228356272 IErMin= 2 ErrMin= 2.35D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.655D+00 0.349D+00 Coeff: -0.400D-02 0.655D+00 0.349D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=3.42D-05 DE= 2.92D-08 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 9.96D-01 2.88D-01 E= -2369.93228356894 Delta-E= -0.000000035403 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228356894 IErMin= 4 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.308D+00 0.264D+00 0.430D+00 Coeff: -0.206D-02 0.308D+00 0.264D+00 0.430D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=1.01D-05 DE=-3.54D-08 OVMax= 3.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 9.96D-01 3.79D-01 3.56D-01 E= -2369.93228357398 Delta-E= -0.000000005042 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228357398 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-03 0.120D+00 0.141D+00 0.328D+00 0.412D+00 Coeff: -0.853D-03 0.120D+00 0.141D+00 0.328D+00 0.412D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=2.83D-06 DE=-5.04D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 9.96D-01 3.87D-01 4.36D-01 4.61D-01 E= -2369.93228357495 Delta-E= -0.000000000975 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228357495 IErMin= 6 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.211D-01 0.471D-01 0.148D+00 0.303D+00 0.481D+00 Coeff: -0.179D-03 0.211D-01 0.471D-01 0.148D+00 0.303D+00 0.481D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.48D-06 DE=-9.75D-10 OVMax= 6.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.63D-09 CP: 1.00D+00 9.96D-01 3.84D-01 4.77D-01 5.44D-01 CP: 4.06D-01 E= -2369.93228357514 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228357514 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-04 0.966D-03 0.187D-01 0.741D-01 0.183D+00 0.376D+00 Coeff-Com: 0.347D+00 Coeff: -0.307D-04 0.966D-03 0.187D-01 0.741D-01 0.183D+00 0.376D+00 Coeff: 0.347D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=4.97D-07 DE=-1.86D-10 OVMax= 2.25D-06 SCF Done: E(RB97D) = -2369.93228358 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0032 KE= 2.362485561577D+03 PE=-1.603946515948D+04 EE= 6.067082626777D+03 Leave Link 502 at Mon Jul 4 18:48:22 2016, MaxMem= 2147483648 cpu: 1191.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 18:48:23 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 18:48:23 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 18:49:01 2016, MaxMem= 2147483648 cpu: 306.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.68347218D-04 8.54641505D-01-1.10082564D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000020490 0.000033422 0.000016368 2 15 0.000019231 0.000036407 -0.000037308 3 6 0.000008677 -0.000034851 -0.000034319 4 6 0.000014866 0.000023302 0.000016690 5 6 -0.000012863 -0.000009865 0.000010333 6 1 0.000003895 -0.000004069 -0.000006047 7 6 -0.000009517 -0.000009725 -0.000007347 8 6 0.000009054 0.000008711 -0.000000095 9 1 -0.000001329 0.000001590 -0.000002875 10 6 -0.000018381 -0.000001301 -0.000003546 11 6 0.000005092 0.000000216 -0.000009543 12 1 0.000000846 -0.000002180 0.000000370 13 6 -0.000002524 -0.000005092 0.000002176 14 1 0.000005055 -0.000004479 -0.000012661 15 6 -0.000002529 0.000001840 -0.000012203 16 1 0.000002674 0.000000741 -0.000000862 17 6 0.000002019 0.000000040 -0.000040632 18 6 0.000016176 0.000005479 0.000020771 19 6 -0.000006243 -0.000006137 -0.000006830 20 1 -0.000001677 -0.000000059 -0.000004063 21 6 -0.000000850 0.000013808 -0.000002859 22 6 0.000000295 0.000001872 -0.000013194 23 1 0.000002485 0.000000668 0.000005723 24 6 -0.000002724 -0.000018822 0.000018702 25 6 0.000010877 -0.000010735 -0.000002736 26 1 -0.000004660 -0.000003751 0.000000460 27 6 0.000010097 0.000005655 0.000007387 28 1 -0.000002489 -0.000001768 -0.000004330 29 6 0.000002233 0.000012569 0.000002104 30 1 -0.000002072 -0.000005601 0.000003702 31 6 -0.000012921 -0.000016372 0.000039713 32 6 -0.000015805 0.000016358 -0.000022435 33 6 0.000008888 -0.000011743 -0.000005442 34 1 -0.000003213 -0.000001760 0.000006758 35 6 0.000008760 -0.000005904 0.000012749 36 6 -0.000009108 0.000003250 -0.000004706 37 1 0.000001133 0.000002285 0.000001976 38 6 0.000020198 -0.000005824 0.000007958 39 6 -0.000004358 0.000008362 0.000011651 40 1 0.000000559 -0.000006676 0.000001124 41 6 0.000003452 -0.000007669 0.000000065 42 1 -0.000002057 0.000001745 0.000011673 43 6 0.000001618 0.000006928 0.000011904 44 1 -0.000004543 0.000000930 0.000000880 45 6 0.000002286 0.000011986 0.000033746 46 6 -0.000015179 -0.000004623 -0.000024332 47 6 0.000003561 0.000001527 0.000011678 48 1 0.000001837 0.000000666 0.000002799 49 6 0.000000413 0.000014518 0.000003084 50 6 0.000001778 0.000001939 0.000009822 51 1 -0.000002893 -0.000000934 -0.000005655 52 6 0.000000236 -0.000022513 -0.000011944 53 6 -0.000005061 -0.000005334 0.000004811 54 1 0.000002353 -0.000004028 0.000003277 55 6 -0.000008103 0.000003500 -0.000010253 56 1 0.000003679 -0.000001164 0.000001784 57 6 -0.000004449 0.000012701 -0.000001318 58 1 0.000002801 -0.000007897 0.000002827 59 14 0.000002813 -0.000013630 0.000002796 60 1 0.000001283 -0.000002503 0.000000791 61 1 0.000002666 0.000000637 0.000004623 62 1 0.000001373 0.000003236 0.000001546 63 1 -0.000001236 -0.000001114 -0.000003031 64 1 -0.000001258 0.000004380 0.000007936 65 1 -0.000003546 0.000003494 0.000004020 66 1 0.000000441 -0.000005095 0.000002988 67 1 -0.000000822 0.000005765 0.000004442 68 1 -0.000004956 0.000003940 0.000000626 69 1 -0.000000377 -0.000003054 -0.000002511 70 1 -0.000000861 -0.000003283 -0.000000235 71 1 -0.000003863 -0.000000393 -0.000001772 72 1 0.000000552 0.000000810 -0.000003724 73 1 -0.000001023 -0.000003564 -0.000001848 74 1 0.000005427 0.000002018 -0.000001804 75 1 0.000001553 -0.000004370 0.000000911 76 1 -0.000000225 0.000000854 0.000003350 77 1 -0.000002662 -0.000004516 0.000002923 78 1 0.000000295 -0.000003904 -0.000001044 79 1 0.000002124 0.000003377 -0.000005225 80 1 -0.000001774 0.000001797 -0.000002354 81 1 0.000001094 -0.000001240 0.000002865 82 1 -0.000000165 0.000005383 -0.000010127 83 1 0.000002059 -0.000001161 -0.000003670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040632 RMS 0.000009870 Leave Link 716 at Mon Jul 4 18:49:02 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036794 RMS 0.000006639 Search for a local minimum. Step number 51 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66389D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.53D-07 DEPred=-9.24D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.77D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 0 ITU= 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00015 0.00048 0.00214 0.00272 Eigenvalues --- 0.00464 0.00475 0.00479 0.00504 0.00516 Eigenvalues --- 0.00522 0.00556 0.00891 0.01149 0.01252 Eigenvalues --- 0.01256 0.01306 0.01310 0.01334 0.01352 Eigenvalues --- 0.01391 0.01414 0.01429 0.01449 0.01485 Eigenvalues --- 0.01496 0.01509 0.01594 0.01629 0.01797 Eigenvalues --- 0.01846 0.01942 0.01947 0.01989 0.02005 Eigenvalues --- 0.02037 0.02038 0.02040 0.02048 0.02049 Eigenvalues --- 0.02053 0.02064 0.02071 0.02084 0.02137 Eigenvalues --- 0.02165 0.02287 0.02307 0.02823 0.02911 Eigenvalues --- 0.03046 0.03628 0.03854 0.06208 0.06902 Eigenvalues --- 0.06991 0.07004 0.07015 0.07025 0.07045 Eigenvalues --- 0.07051 0.07060 0.07072 0.07082 0.07089 Eigenvalues --- 0.07092 0.07093 0.07098 0.07100 0.07116 Eigenvalues --- 0.07122 0.07139 0.07148 0.07153 0.07158 Eigenvalues --- 0.07180 0.07237 0.07636 0.13490 0.15113 Eigenvalues --- 0.15709 0.15728 0.15800 0.15938 0.15968 Eigenvalues --- 0.15981 0.15985 0.15990 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16010 0.16013 Eigenvalues --- 0.16018 0.16027 0.16032 0.16039 0.16058 Eigenvalues --- 0.16073 0.16100 0.16118 0.16151 0.16222 Eigenvalues --- 0.16276 0.16413 0.18087 0.19515 0.19910 Eigenvalues --- 0.20437 0.21301 0.21937 0.22786 0.23422 Eigenvalues --- 0.23460 0.23473 0.23482 0.23503 0.23512 Eigenvalues --- 0.23762 0.23815 0.23934 0.24072 0.24140 Eigenvalues --- 0.24324 0.24728 0.24858 0.24872 0.24954 Eigenvalues --- 0.24991 0.24996 0.25000 0.25024 0.25059 Eigenvalues --- 0.25084 0.25297 0.26928 0.28160 0.28901 Eigenvalues --- 0.29176 0.29911 0.29975 0.30091 0.30221 Eigenvalues --- 0.30268 0.30294 0.30375 0.30403 0.30472 Eigenvalues --- 0.30586 0.30816 0.31021 0.31233 0.32812 Eigenvalues --- 0.33193 0.33219 0.33249 0.33304 0.33306 Eigenvalues --- 0.33315 0.33349 0.33353 0.33369 0.33399 Eigenvalues --- 0.33412 0.33420 0.33421 0.33427 0.33441 Eigenvalues --- 0.33456 0.33458 0.33465 0.33486 0.33497 Eigenvalues --- 0.33499 0.33523 0.33527 0.33554 0.33563 Eigenvalues --- 0.33591 0.33615 0.33624 0.33672 0.33771 Eigenvalues --- 0.33903 0.34002 0.34027 0.34215 0.34464 Eigenvalues --- 0.34491 0.34533 0.34542 0.34555 0.34639 Eigenvalues --- 0.34732 0.35297 0.35588 0.35770 0.37989 Eigenvalues --- 0.39189 0.39457 0.40774 0.40955 0.41324 Eigenvalues --- 0.42368 0.42668 0.42903 0.43130 0.43896 Eigenvalues --- 0.44199 0.44460 0.44516 0.44734 0.44847 Eigenvalues --- 0.45075 0.45176 0.45231 0.45339 0.45512 Eigenvalues --- 0.45791 0.46667 0.52030 0.53496 0.62978 Eigenvalues --- 0.67118 0.81049 2.83971 Eigenvalue 1 is 7.72D-05 Eigenvector: D131 D134 D133 D136 D132 1 -0.34341 -0.34264 -0.33443 -0.33366 -0.33299 D135 D50 D47 D51 D52 1 -0.33222 0.23424 0.23201 0.22839 0.22757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-4.67219610D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.24D-07 SmlDif= 1.00D-05 RMS Error= 0.4745717385D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 4.83303 -3.38969 -2.25571 1.94626 -0.13389 Iteration 1 RMS(Cart)= 0.00556250 RMS(Int)= 0.00007891 Iteration 2 RMS(Cart)= 0.00008166 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 5.94D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46566 0.00001 -0.00014 0.00002 -0.00012 3.46554 R2 3.46487 -0.00001 -0.00001 -0.00002 -0.00003 3.46485 R3 4.17144 0.00000 -0.00049 -0.00001 -0.00050 4.17094 R4 3.46571 0.00000 -0.00009 0.00002 -0.00007 3.46564 R5 3.46495 -0.00001 0.00010 -0.00001 0.00009 3.46503 R6 4.17154 0.00000 0.00019 0.00007 0.00026 4.17180 R7 2.68389 -0.00002 0.00032 0.00003 0.00035 2.68424 R8 2.68849 0.00001 -0.00039 -0.00001 -0.00040 2.68810 R9 2.64699 0.00002 -0.00030 -0.00004 -0.00033 2.64666 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0.00000 0.00032 0.00002 0.00034 -3.13680 D67 -3.10722 0.00000 -0.00022 0.00001 -0.00021 -3.10743 D68 0.01302 -0.00000 -0.00036 0.00004 -0.00031 0.01270 D69 -0.00965 -0.00000 -0.00002 -0.00005 -0.00007 -0.00972 D70 3.11058 -0.00000 -0.00016 -0.00001 -0.00017 3.11041 D71 3.13666 0.00000 -0.00002 0.00001 -0.00001 3.13665 D72 0.00679 0.00000 -0.00011 -0.00003 -0.00014 0.00665 D73 -0.00907 -0.00000 -0.00017 0.00002 -0.00016 -0.00922 D74 -3.13894 -0.00000 -0.00026 -0.00002 -0.00028 -3.13922 D75 1.37576 -0.00000 -0.00055 0.00008 -0.00047 1.37529 D76 -2.80855 -0.00000 -0.00053 0.00008 -0.00045 -2.80901 D77 -0.70200 0.00000 -0.00061 0.00010 -0.00050 -0.70251 D78 -1.76149 0.00000 -0.00039 0.00007 -0.00032 -1.76181 D79 0.33738 -0.00000 -0.00037 0.00007 -0.00030 0.33708 D80 2.44393 0.00000 -0.00045 0.00009 -0.00035 2.44358 D81 -0.00377 -0.00000 -0.00008 0.00004 -0.00003 -0.00380 D82 3.11842 0.00000 0.00009 0.00003 0.00011 3.11854 D83 -3.13355 -0.00000 -0.00017 0.00001 -0.00016 -3.13371 D84 -0.01136 0.00000 -0.00001 -0.00001 -0.00001 -0.01137 D85 3.13242 0.00000 0.00010 0.00000 0.00011 3.13253 D86 -0.00635 -0.00000 0.00022 -0.00006 0.00016 -0.00619 D87 0.01041 0.00000 -0.00006 0.00002 -0.00004 0.01037 D88 -3.12837 -0.00000 0.00006 -0.00005 0.00001 -3.12835 D89 0.84903 -0.00000 0.00169 -0.00048 0.00121 0.85024 D90 2.95838 -0.00000 0.00161 -0.00046 0.00116 2.95953 D91 -1.23193 0.00000 0.00165 -0.00045 0.00120 -1.23073 D92 -2.31264 0.00000 0.00186 -0.00050 0.00136 -2.31128 D93 -0.20330 0.00000 0.00178 -0.00048 0.00131 -0.20199 D94 1.88958 0.00000 0.00182 -0.00047 0.00135 1.89093 D95 0.01303 0.00000 -0.00017 0.00007 -0.00011 0.01292 D96 -3.10791 0.00000 -0.00003 0.00003 -0.00000 -3.10791 D97 -3.12577 0.00000 -0.00005 -0.00000 -0.00006 -3.12582 D98 0.03648 0.00000 0.00008 -0.00004 0.00005 0.03653 D99 0.99051 -0.00000 0.00004 0.00029 0.00034 0.99085 D100 3.09135 0.00000 -0.00002 0.00032 0.00030 3.09165 D101 -1.08114 0.00000 0.00000 0.00031 0.00032 -1.08082 D102 -2.17231 -0.00000 -0.00010 0.00033 0.00023 -2.17208 D103 -0.07148 0.00000 -0.00016 0.00035 0.00019 -0.07129 D104 2.03922 0.00000 -0.00014 0.00035 0.00021 2.03943 D105 -3.11703 -0.00001 0.00038 -0.00005 0.00034 -3.11669 D106 -0.00175 -0.00001 0.00019 0.00006 0.00024 -0.00150 D107 -0.00482 -0.00000 0.00032 -0.00016 0.00015 -0.00467 D108 3.11045 -0.00000 0.00012 -0.00006 0.00006 3.11051 D109 3.11142 0.00001 -0.00037 0.00009 -0.00028 3.11114 D110 -0.01862 0.00001 -0.00033 0.00005 -0.00028 -0.01889 D111 -0.00295 0.00000 -0.00031 0.00019 -0.00011 -0.00306 D112 -3.13299 0.00000 -0.00026 0.00016 -0.00011 -3.13309 D113 3.12915 0.00000 0.00001 -0.00003 -0.00002 3.12912 D114 0.00466 0.00000 -0.00006 -0.00003 -0.00009 0.00457 D115 0.01219 0.00000 0.00020 -0.00013 0.00007 0.01225 D116 -3.11230 0.00000 0.00013 -0.00013 -0.00000 -3.11230 D117 -0.70458 0.00000 -0.00180 0.00021 -0.00159 -0.70618 D118 1.37182 0.00001 -0.00185 0.00020 -0.00164 1.37018 D119 -2.81837 0.00000 -0.00179 0.00022 -0.00157 -2.81994 D120 2.41112 0.00000 -0.00200 0.00031 -0.00169 2.40943 D121 -1.79566 0.00001 -0.00205 0.00031 -0.00174 -1.79740 D122 0.29733 0.00000 -0.00198 0.00032 -0.00166 0.29567 D123 0.00339 0.00000 -0.00020 0.00019 -0.00001 0.00338 D124 -3.12053 -0.00000 -0.00013 0.00008 -0.00005 -3.12058 D125 -3.12101 0.00000 -0.00027 0.00019 -0.00008 -3.12109 D126 0.03826 -0.00000 -0.00020 0.00008 -0.00012 0.03814 D127 3.13573 -0.00000 0.00019 -0.00018 0.00001 3.13574 D128 -0.01160 -0.00000 0.00021 -0.00015 0.00006 -0.01154 D129 -0.02356 0.00000 0.00011 -0.00007 0.00005 -0.02352 D130 3.11230 0.00000 0.00014 -0.00004 0.00009 3.11239 D131 1.50683 -0.00000 -0.00739 -0.00370 -0.01109 1.49574 D132 -0.57554 -0.00000 -0.00724 -0.00356 -0.01081 -0.58634 D133 -2.68985 0.00000 -0.00715 -0.00361 -0.01076 -2.70061 D134 -1.61649 -0.00000 -0.00731 -0.00382 -0.01113 -1.62762 D135 2.58433 -0.00000 -0.00717 -0.00368 -0.01084 2.57348 D136 0.47001 -0.00000 -0.00707 -0.00373 -0.01080 0.45921 D137 0.01146 -0.00000 0.00004 -0.00003 0.00001 0.01146 D138 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D139 -3.13583 -0.00000 0.00006 -0.00001 0.00005 -3.13578 D140 -0.00528 -0.00000 0.00002 0.00002 0.00005 -0.00524 D141 1.19621 -0.00000 -0.00054 0.00018 -0.00036 1.19586 D142 -2.98200 -0.00000 -0.00043 0.00015 -0.00029 -2.98228 D143 -0.87667 -0.00000 -0.00050 0.00017 -0.00034 -0.87701 D144 -1.93396 -0.00000 -0.00050 0.00014 -0.00035 -1.93431 D145 0.17102 -0.00000 -0.00039 0.00011 -0.00028 0.17073 D146 2.27634 -0.00000 -0.00046 0.00013 -0.00033 2.27601 D147 3.09523 -0.00000 -0.00013 -0.00000 -0.00013 3.09510 D148 -0.04195 -0.00000 -0.00016 -0.00000 -0.00016 -0.04211 D149 0.00001 -0.00000 -0.00006 0.00002 -0.00005 -0.00003 D150 -3.13717 0.00000 -0.00009 0.00002 -0.00008 -3.13724 D151 -3.10715 0.00000 0.00017 -0.00001 0.00015 -3.10700 D152 0.01306 0.00000 0.00008 0.00006 0.00014 0.01320 D153 -0.00963 -0.00000 0.00010 -0.00003 0.00007 -0.00956 D154 3.11059 0.00000 0.00001 0.00005 0.00006 3.11064 D155 3.13663 0.00000 -0.00005 0.00002 -0.00003 3.13660 D156 0.00681 0.00000 0.00003 -0.00003 0.00000 0.00682 D157 -0.00913 0.00000 -0.00002 0.00002 -0.00000 -0.00913 D158 -3.13895 -0.00000 0.00006 -0.00003 0.00003 -3.13891 D159 1.37616 -0.00000 0.00007 0.00010 0.00017 1.37633 D160 -2.80818 -0.00000 -0.00002 0.00013 0.00011 -2.80807 D161 -0.70160 0.00000 -0.00004 0.00013 0.00009 -0.70151 D162 -1.76105 -0.00000 0.00004 0.00010 0.00014 -1.76092 D163 0.33778 -0.00000 -0.00005 0.00012 0.00008 0.33786 D164 2.44436 0.00000 -0.00006 0.00012 0.00006 2.44442 D165 -0.00373 0.00000 -0.00003 0.00005 0.00001 -0.00371 D166 3.11864 0.00000 -0.00008 0.00002 -0.00006 3.11858 D167 -3.13346 -0.00000 0.00005 0.00000 0.00005 -3.13341 D168 -0.01109 0.00000 -0.00000 -0.00002 -0.00003 -0.01112 D169 3.13239 0.00000 -0.00005 0.00000 -0.00004 3.13235 D170 -0.00642 -0.00000 0.00007 -0.00006 0.00001 -0.00641 D171 0.01020 -0.00000 0.00001 0.00003 0.00004 0.01023 D172 -3.12861 -0.00000 0.00012 -0.00003 0.00009 -3.12852 D173 -1.22920 0.00000 0.00108 -0.00065 0.00043 -1.22877 D174 2.96098 -0.00000 0.00107 -0.00064 0.00043 2.96141 D175 0.85174 -0.00000 0.00114 -0.00068 0.00046 0.85220 D176 1.89249 0.00000 0.00102 -0.00068 0.00035 1.89284 D177 -0.20052 0.00000 0.00102 -0.00067 0.00035 -0.20017 D178 -2.30976 -0.00000 0.00108 -0.00070 0.00038 -2.30938 D179 0.01306 0.00000 -0.00010 0.00005 -0.00005 0.01301 D180 -3.10785 0.00000 -0.00002 -0.00002 -0.00004 -3.10789 D181 -3.12576 0.00000 0.00001 -0.00001 -0.00000 -3.12576 D182 0.03651 -0.00000 0.00010 -0.00008 0.00001 0.03652 D183 0.99070 -0.00000 -0.00007 0.00029 0.00022 0.99092 D184 3.09153 0.00000 -0.00008 0.00029 0.00021 3.09174 D185 -1.08095 0.00000 -0.00006 0.00029 0.00023 -1.08072 D186 -2.17215 -0.00000 -0.00015 0.00036 0.00021 -2.17194 D187 -0.07132 0.00000 -0.00017 0.00036 0.00020 -0.07112 D188 2.03938 0.00000 -0.00015 0.00037 0.00022 2.03960 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.059424 0.001800 NO RMS Displacement 0.005563 0.001200 NO Predicted change in Energy=-4.223062D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 18:49:04 2016, MaxMem= 2147483648 cpu: 17.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.31D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660711 -0.897134 -0.518475 2 15 0 -1.660719 -0.898922 0.520405 3 6 0 3.354420 -1.525158 -0.202133 4 6 0 3.709130 -2.334077 0.910288 5 6 0 5.043626 -2.730596 1.063380 6 1 0 5.308997 -3.341662 1.926828 7 6 0 6.045816 -2.356146 0.164354 8 6 0 5.682377 -1.552076 -0.919206 9 1 0 6.446499 -1.240966 -1.632449 10 6 0 4.362734 -1.134643 -1.126390 11 6 0 2.728439 -2.774872 1.974408 12 1 0 2.032734 -1.968996 2.241970 13 6 0 7.470742 -2.825580 0.346604 14 1 0 7.620786 -3.811078 -0.120393 15 6 0 4.070513 -0.265044 -2.331155 16 1 0 3.804687 0.758614 -2.034528 17 6 0 1.698409 0.933560 -0.423987 18 6 0 2.457911 1.636168 0.548501 19 6 0 2.471454 3.034744 0.511091 20 1 0 3.053267 3.568412 1.264083 21 6 0 1.758531 3.765470 -0.443685 22 6 0 1.015097 3.057106 -1.389181 23 1 0 0.444024 3.604294 -2.138539 24 6 0 0.975585 1.659880 -1.405133 25 6 0 3.264519 0.950936 1.628378 26 1 0 4.217812 0.572466 1.237018 27 6 0 1.778709 5.275743 -0.427709 28 1 0 2.805642 5.657696 -0.345222 29 6 0 0.182336 0.968613 -2.488621 30 1 0 -0.560921 0.288067 -2.060441 31 6 0 -3.354557 -1.526304 0.203178 32 6 0 -3.708920 -2.336285 -0.908639 33 6 0 -5.043644 -2.731367 -1.062900 34 1 0 -5.308640 -3.343291 -1.925859 35 6 0 -6.046530 -2.354519 -0.165572 36 6 0 -5.683397 -1.549719 0.917466 37 1 0 -6.447993 -1.236957 1.629475 38 6 0 -4.363456 -1.133614 1.125814 39 6 0 -2.727296 -2.779387 -1.970895 40 1 0 -2.032408 -1.973426 -2.240505 41 6 0 -7.471804 -2.822311 -0.349370 42 1 0 -7.621323 -3.811477 0.109964 43 6 0 -4.071908 -0.262952 2.329951 44 1 0 -3.806517 0.760589 2.032506 45 6 0 -1.698070 0.931803 0.424489 46 6 0 -2.457385 1.633868 -0.548531 47 6 0 -2.471212 3.032459 -0.511782 48 1 0 -3.052863 3.565647 -1.265245 49 6 0 -1.758580 3.763783 0.442747 50 6 0 -1.015073 3.055991 1.388600 51 1 0 -0.444072 3.603630 2.137683 52 6 0 -0.975421 1.658772 1.405290 53 6 0 -3.263416 0.948096 -1.628505 54 1 0 -4.217221 0.570465 -1.237549 55 6 0 -1.779086 5.274041 0.426102 56 1 0 -1.216995 5.663228 -0.435034 57 6 0 -0.182089 0.968278 2.489199 58 1 0 0.561401 0.287670 2.061471 59 14 0 0.000777 -2.256258 0.000153 60 1 0 -1.327198 5.687333 1.336315 61 1 0 -2.806260 5.655729 0.345314 62 1 0 -4.947314 -0.216475 2.988967 63 1 0 -3.219741 -0.656184 2.901841 64 1 0 -7.724844 -2.914107 -1.413770 65 1 0 -8.181174 -2.129024 0.120355 66 1 0 -2.110405 -3.619693 -1.624983 67 1 0 -3.262854 -3.102135 -2.872628 68 1 0 -0.341085 1.703526 -3.111566 69 1 0 0.841215 0.362504 -3.127179 70 1 0 1.328334 5.688543 -1.338897 71 1 0 1.214951 5.665151 0.432238 72 1 0 3.479741 1.654522 2.441987 73 1 0 2.732430 0.088959 2.043700 74 1 0 0.341072 1.703664 3.111807 75 1 0 -0.840860 0.362323 3.127997 76 1 0 -3.477663 1.651149 -2.442839 77 1 0 -2.731454 0.085514 -2.042700 78 1 0 2.112395 -3.616983 1.631347 79 1 0 3.264852 -3.094314 2.876821 80 1 0 4.945700 -0.218699 -2.990468 81 1 0 3.218360 -0.659196 -2.902455 82 1 0 7.722225 -2.925745 1.410589 83 1 0 8.180900 -2.128806 -0.116774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245611 0.0643956 0.0495774 Leave Link 202 at Mon Jul 4 18:49:04 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.2538373742 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978336829 Hartrees. Nuclear repulsion after empirical dispersion term = 5240.0560036913 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 18:49:04 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0846524101 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:51:39 2016, MaxMem= 2147483648 cpu: 1234.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:51:40 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 -0.000031 0.000041 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58338788000 Leave Link 401 at Mon Jul 4 18:51:55 2016, MaxMem= 2147483648 cpu: 114.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93188440952 DIIS: error= 3.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93188440952 IErMin= 1 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=2.83D-03 OVMax= 3.52D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.74D-05 CP: 1.00D+00 E= -2369.93210888833 Delta-E= -0.000224478810 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93210888833 IErMin= 2 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.100D+01 Coeff: -0.332D-02 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=3.06D-04 DE=-2.24D-04 OVMax= 1.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.93227012262 Delta-E= -0.000161234283 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227012262 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=3.06D-04 DE=-1.61D-04 OVMax= 2.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.61D-05 CP: 1.00D+00 E= -2369.93225989093 Delta-E= 0.000010231692 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.93227012262 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.601D+00 0.399D+00 Coeff-En: 0.663D+00 0.337D+00 Coeff: 0.635D+00 0.365D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=8.20D-04 DE= 1.02D-05 OVMax= 3.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.47D-06 CP: 1.00D+00 9.76D-01 E= -2369.93227572629 Delta-E= -0.000015835369 Rises=F Damp=F DIIS: error= 9.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.93227572629 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 9.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01 0.370D+00 0.612D+00 Coeff: 0.176D-01 0.370D+00 0.612D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=2.35D-04 DE=-1.58D-05 OVMax= 7.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.01D+00 7.04D-01 E= -2369.93228304042 Delta-E= -0.000007314128 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228304042 IErMin= 4 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 6.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.256D+00 0.446D+00 0.311D+00 Coeff: -0.129D-01 0.256D+00 0.446D+00 0.311D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=9.96D-05 DE=-7.31D-06 OVMax= 4.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.01D+00 6.70D-01 4.89D-01 E= -2369.93228405031 Delta-E= -0.000001009889 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228405031 IErMin= 5 ErrMin= 6.76D-06 ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 8.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.142D+00 0.250D+00 0.216D+00 0.403D+00 Coeff: -0.103D-01 0.142D+00 0.250D+00 0.216D+00 0.403D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=1.68D-05 DE=-1.01D-06 OVMax= 9.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.01D+00 6.73D-01 5.22D-01 7.74D-01 E= -2369.93228410244 Delta-E= -0.000000052124 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228410244 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 4.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-02 0.454D-01 0.812D-01 0.849D-01 0.267D+00 0.526D+00 Coeff: -0.376D-02 0.454D-01 0.812D-01 0.849D-01 0.267D+00 0.526D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.29D-05 DE=-5.21D-08 OVMax= 3.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 1.01D+00 6.74D-01 5.25D-01 7.86D-01 CP: 7.17D-01 E= -2369.93228410658 Delta-E= -0.000000004139 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228410658 IErMin= 7 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 4.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.167D-01 0.302D-01 0.364D-01 0.144D+00 0.363D+00 Coeff-Com: 0.412D+00 Coeff: -0.149D-02 0.167D-01 0.302D-01 0.364D-01 0.144D+00 0.363D+00 Coeff: 0.412D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=5.78D-06 DE=-4.14D-09 OVMax= 1.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.86D-08 CP: 1.00D+00 1.01D+00 6.73D-01 5.24D-01 7.91D-01 CP: 7.46D-01 5.49D-01 E= -2369.93228410727 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.93228410727 IErMin= 8 ErrMin= 4.37D-07 ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 8.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-03 0.587D-02 0.109D-01 0.152D-01 0.709D-01 0.204D+00 Coeff-Com: 0.336D+00 0.357D+00 Coeff: -0.589D-03 0.587D-02 0.109D-01 0.152D-01 0.709D-01 0.204D+00 Coeff: 0.336D+00 0.357D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.91D-06 DE=-6.93D-10 OVMax= 1.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.92D-09 CP: 1.00D+00 1.01D+00 6.73D-01 5.25D-01 7.93D-01 CP: 7.34D-01 6.60D-01 5.40D-01 E= -2369.93228410764 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.93228410764 IErMin= 9 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.181D-02 0.348D-02 0.573D-02 0.305D-01 0.969D-01 Coeff-Com: 0.191D+00 0.273D+00 0.398D+00 Coeff: -0.222D-03 0.181D-02 0.348D-02 0.573D-02 0.305D-01 0.969D-01 Coeff: 0.191D+00 0.273D+00 0.398D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=5.61D-07 DE=-3.69D-10 OVMax= 2.12D-06 SCF Done: E(RB97D) = -2369.93228411 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0032 KE= 2.362486571052D+03 PE=-1.603964857602D+04 EE= 6.067173717169D+03 Leave Link 502 at Mon Jul 4 18:55:35 2016, MaxMem= 2147483648 cpu: 1743.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 18:55:36 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 18:55:36 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 18:56:15 2016, MaxMem= 2147483648 cpu: 306.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 7.08057570D-04 8.54357345D-01-1.33038115D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000031452 0.000057450 0.000034268 2 15 -0.000003371 0.000061547 -0.000060876 3 6 0.000023087 -0.000075848 -0.000070962 4 6 0.000031234 0.000050762 0.000038097 5 6 -0.000039259 -0.000013058 0.000010485 6 1 0.000005860 -0.000010183 -0.000007418 7 6 -0.000002323 -0.000028704 -0.000021257 8 6 0.000016907 0.000030205 0.000013680 9 1 -0.000004121 0.000000183 0.000002820 10 6 -0.000036974 0.000015788 0.000003194 11 6 0.000004641 -0.000003069 -0.000011074 12 1 0.000002243 0.000000944 0.000000096 13 6 0.000002820 -0.000012052 0.000003149 14 1 0.000003438 -0.000001456 -0.000005941 15 6 -0.000002799 -0.000016467 -0.000003017 16 1 0.000000525 0.000009550 -0.000010233 17 6 -0.000021017 -0.000016034 -0.000087633 18 6 0.000027858 -0.000002399 0.000051963 19 6 -0.000010177 0.000015790 -0.000005709 20 1 -0.000003932 -0.000004190 -0.000009624 21 6 -0.000021356 0.000013053 -0.000032294 22 6 0.000013728 -0.000014462 -0.000003230 23 1 0.000005686 0.000006524 0.000008053 24 6 0.000006284 -0.000013561 0.000050630 25 6 0.000022889 -0.000017888 -0.000011044 26 1 -0.000009576 -0.000002627 0.000006245 27 6 0.000020762 0.000003911 0.000023038 28 1 -0.000007822 0.000000480 -0.000008691 29 6 0.000006935 0.000023112 -0.000015292 30 1 -0.000005019 -0.000009954 0.000006274 31 6 -0.000030866 -0.000043840 0.000098479 32 6 -0.000031745 0.000036081 -0.000053429 33 6 0.000037021 -0.000023019 -0.000005264 34 1 -0.000005317 -0.000003590 0.000011709 35 6 0.000001078 -0.000021675 0.000033111 36 6 -0.000014216 0.000017150 -0.000028496 37 1 0.000004030 0.000000668 -0.000000790 38 6 0.000041102 0.000001984 -0.000004020 39 6 -0.000004004 0.000011791 0.000015808 40 1 -0.000001175 -0.000008420 0.000001638 41 6 -0.000001244 -0.000007655 0.000000408 42 1 -0.000003195 0.000001627 0.000007788 43 6 0.000000319 -0.000006109 0.000007444 44 1 -0.000001767 0.000010447 0.000003750 45 6 0.000033083 0.000008962 0.000079325 46 6 -0.000027248 -0.000013496 -0.000039697 47 6 0.000004239 0.000020735 0.000007115 48 1 0.000004429 -0.000001765 0.000007940 49 6 0.000014243 0.000020139 0.000030767 50 6 -0.000009359 -0.000012265 0.000004988 51 1 -0.000004572 0.000003831 -0.000010146 52 6 -0.000013161 -0.000027881 -0.000042534 53 6 0.000000896 -0.000005433 0.000003668 54 1 0.000003841 -0.000007130 0.000002081 55 6 -0.000015786 -0.000001521 -0.000025708 56 1 0.000004125 0.000000342 0.000005032 57 6 -0.000005950 0.000023820 0.000006672 58 1 0.000003293 -0.000009268 0.000003107 59 14 0.000024253 -0.000029337 0.000001465 60 1 -0.000000511 -0.000005072 -0.000002453 61 1 0.000008096 0.000004684 0.000008093 62 1 0.000007639 0.000002547 -0.000002208 63 1 -0.000004629 0.000000766 -0.000005511 64 1 -0.000001374 0.000005508 0.000014917 65 1 0.000001620 0.000008835 0.000001268 66 1 -0.000000103 -0.000012806 -0.000001626 67 1 0.000001392 0.000008364 0.000010410 68 1 -0.000003505 0.000008195 0.000002390 69 1 -0.000004379 -0.000006529 -0.000000394 70 1 0.000001154 -0.000004809 0.000004020 71 1 -0.000004429 0.000001949 -0.000004974 72 1 0.000000276 0.000005715 -0.000008732 73 1 -0.000001331 -0.000004688 0.000000274 74 1 0.000004369 0.000005037 -0.000005152 75 1 0.000006093 -0.000009847 -0.000003366 76 1 0.000000492 0.000004865 0.000007010 77 1 -0.000005829 -0.000009437 0.000001887 78 1 0.000002240 -0.000007997 0.000003736 79 1 -0.000000153 0.000003477 -0.000011348 80 1 -0.000007491 0.000000843 0.000001944 81 1 0.000002546 0.000004304 0.000003760 82 1 0.000000028 0.000007289 -0.000016264 83 1 -0.000004258 0.000006285 -0.000007584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098479 RMS 0.000020379 Leave Link 716 at Mon Jul 4 18:56:15 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057095 RMS 0.000011268 Search for a local minimum. Step number 52 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11268D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -5.32D-07 DEPred=-4.22D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.05D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 -1 ITU= 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00014 0.00047 0.00181 0.00268 Eigenvalues --- 0.00465 0.00475 0.00478 0.00504 0.00516 Eigenvalues --- 0.00522 0.00564 0.00885 0.01149 0.01251 Eigenvalues --- 0.01260 0.01305 0.01310 0.01327 0.01352 Eigenvalues --- 0.01391 0.01417 0.01428 0.01450 0.01482 Eigenvalues --- 0.01494 0.01503 0.01595 0.01627 0.01788 Eigenvalues --- 0.01845 0.01942 0.01948 0.01987 0.02004 Eigenvalues --- 0.02037 0.02038 0.02040 0.02048 0.02050 Eigenvalues --- 0.02055 0.02068 0.02069 0.02084 0.02135 Eigenvalues --- 0.02182 0.02282 0.02324 0.02813 0.02888 Eigenvalues --- 0.03032 0.03628 0.03850 0.06172 0.06896 Eigenvalues --- 0.06992 0.07003 0.07015 0.07025 0.07046 Eigenvalues --- 0.07052 0.07059 0.07069 0.07082 0.07089 Eigenvalues --- 0.07093 0.07093 0.07099 0.07110 0.07116 Eigenvalues --- 0.07121 0.07142 0.07148 0.07152 0.07158 Eigenvalues --- 0.07181 0.07245 0.07598 0.13484 0.15105 Eigenvalues --- 0.15707 0.15718 0.15798 0.15946 0.15970 Eigenvalues --- 0.15982 0.15983 0.15990 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16010 0.16013 Eigenvalues --- 0.16021 0.16025 0.16035 0.16040 0.16065 Eigenvalues --- 0.16075 0.16101 0.16138 0.16154 0.16212 Eigenvalues --- 0.16276 0.16413 0.18051 0.19506 0.19897 Eigenvalues --- 0.20432 0.21165 0.21832 0.22792 0.23436 Eigenvalues --- 0.23466 0.23475 0.23482 0.23500 0.23515 Eigenvalues --- 0.23780 0.23875 0.23972 0.24015 0.24135 Eigenvalues --- 0.24332 0.24756 0.24851 0.24871 0.24957 Eigenvalues --- 0.24982 0.24996 0.24998 0.25015 0.25039 Eigenvalues --- 0.25071 0.25270 0.27154 0.28183 0.28877 Eigenvalues --- 0.29141 0.29674 0.29961 0.30088 0.30179 Eigenvalues --- 0.30264 0.30296 0.30366 0.30397 0.30490 Eigenvalues --- 0.30529 0.30945 0.31022 0.31244 0.32849 Eigenvalues --- 0.33193 0.33219 0.33250 0.33305 0.33310 Eigenvalues --- 0.33311 0.33349 0.33352 0.33369 0.33399 Eigenvalues --- 0.33412 0.33420 0.33422 0.33427 0.33441 Eigenvalues --- 0.33457 0.33459 0.33465 0.33485 0.33498 Eigenvalues --- 0.33499 0.33523 0.33527 0.33547 0.33564 Eigenvalues --- 0.33592 0.33610 0.33619 0.33667 0.33762 Eigenvalues --- 0.33892 0.34009 0.34026 0.34236 0.34464 Eigenvalues --- 0.34491 0.34533 0.34542 0.34555 0.34638 Eigenvalues --- 0.34732 0.35362 0.35600 0.35837 0.38016 Eigenvalues --- 0.39309 0.39605 0.40766 0.40968 0.41348 Eigenvalues --- 0.42380 0.42882 0.42927 0.43122 0.43890 Eigenvalues --- 0.44203 0.44463 0.44538 0.44738 0.44850 Eigenvalues --- 0.45074 0.45176 0.45243 0.45509 0.45593 Eigenvalues --- 0.45874 0.46869 0.52315 0.55889 0.63276 Eigenvalues --- 0.67039 0.80548 2.85642 Eigenvalue 1 is 7.66D-05 Eigenvector: D131 D134 D133 D136 D132 1 0.34785 0.34729 0.33891 0.33835 0.33720 D135 D50 D47 D51 D52 1 0.33664 -0.22678 -0.22496 -0.22108 -0.22031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-7.86987426D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.42D-07 SmlDif= 1.00D-05 RMS Error= 0.2403242481D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.82724 -4.22000 3.16237 0.08241 0.14799 Iteration 1 RMS(Cart)= 0.00164548 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 1.35D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46554 0.00002 0.00010 -0.00000 0.00010 3.46564 R2 3.46485 -0.00001 -0.00001 -0.00004 -0.00005 3.46480 R3 4.17094 0.00002 0.00019 0.00002 0.00021 4.17115 R4 3.46564 0.00002 0.00008 0.00003 0.00011 3.46575 R5 3.46503 -0.00002 -0.00007 0.00004 -0.00004 3.46500 R6 4.17180 0.00001 0.00007 0.00002 0.00009 4.17189 R7 2.68424 -0.00004 -0.00013 -0.00001 -0.00014 2.68411 R8 2.68810 0.00004 0.00011 0.00002 0.00013 2.68823 R9 2.64666 0.00004 0.00009 0.00003 0.00012 2.64678 R10 2.85868 0.00001 0.00004 0.00001 0.00005 2.85873 R11 2.06090 0.00001 0.00001 0.00001 0.00002 2.06092 R12 2.64078 -0.00001 -0.00005 -0.00001 -0.00006 2.64072 R13 2.64070 0.00003 0.00007 0.00002 0.00009 2.64079 R14 2.85592 -0.00000 -0.00001 0.00001 0.00000 2.85593 R15 2.06092 0.00001 0.00001 0.00001 0.00001 2.06093 R16 2.64469 -0.00001 -0.00004 -0.00002 -0.00007 2.64463 R17 2.86158 0.00000 0.00002 -0.00002 -0.00000 2.86158 R18 2.07443 0.00000 -0.00002 -0.00000 -0.00002 2.07441 R19 2.07556 0.00001 0.00002 0.00001 0.00002 2.07558 R20 2.07365 0.00001 0.00001 0.00002 0.00002 2.07367 R21 2.08025 -0.00000 -0.00002 0.00001 -0.00001 2.08024 R22 2.07469 0.00001 0.00001 0.00001 0.00002 2.07471 R23 2.07400 0.00001 0.00001 0.00001 0.00002 2.07402 R24 2.07571 0.00001 0.00002 0.00001 0.00002 2.07573 R25 2.07250 0.00001 0.00001 0.00000 0.00001 2.07251 R26 2.07690 0.00001 0.00002 -0.00000 0.00002 2.07692 R27 2.68330 -0.00004 -0.00012 -0.00001 -0.00012 2.68318 R28 2.68092 0.00003 0.00007 -0.00001 0.00006 2.68098 R29 2.64399 0.00002 0.00003 0.00001 0.00005 2.64404 R30 2.85736 0.00001 0.00004 -0.00000 0.00004 2.85740 R31 2.06171 0.00001 0.00001 0.00001 0.00001 2.06172 R32 2.64144 0.00001 0.00001 0.00000 0.00002 2.64146 R33 2.63780 0.00002 0.00003 0.00002 0.00005 2.63785 R34 2.85442 -0.00000 -0.00000 0.00000 -0.00000 2.85441 R35 2.05891 0.00001 0.00002 0.00001 0.00003 2.05895 R36 2.64160 -0.00000 0.00001 -0.00001 -0.00000 2.64160 R37 2.85407 -0.00001 -0.00001 -0.00003 -0.00004 2.85404 R38 2.07455 0.00001 0.00003 -0.00000 0.00003 2.07458 R39 2.07295 0.00001 0.00001 0.00001 0.00002 2.07296 R40 2.06890 0.00000 -0.00001 0.00000 -0.00000 2.06890 R41 2.07636 0.00001 0.00002 0.00000 0.00002 2.07639 R42 2.07311 0.00000 -0.00002 0.00001 -0.00000 2.07311 R43 2.07781 0.00000 -0.00000 0.00001 0.00001 2.07782 R44 2.06915 0.00000 0.00001 0.00000 0.00001 2.06917 R45 2.07193 0.00001 -0.00000 0.00001 0.00001 2.07194 R46 2.07805 0.00000 0.00001 -0.00000 0.00001 2.07806 R47 2.68433 -0.00003 -0.00013 0.00004 -0.00009 2.68424 R48 2.68802 0.00004 0.00009 0.00002 0.00011 2.68813 R49 2.64654 0.00004 0.00009 -0.00000 0.00009 2.64664 R50 2.85862 0.00001 0.00004 0.00002 0.00006 2.85869 R51 2.06090 0.00001 0.00002 0.00001 0.00002 2.06093 R52 2.64088 -0.00001 -0.00006 0.00003 -0.00003 2.64085 R53 2.64058 0.00003 0.00008 -0.00002 0.00006 2.64064 R54 2.85594 -0.00000 0.00001 -0.00001 -0.00001 2.85593 R55 2.06091 0.00001 0.00001 0.00000 0.00001 2.06092 R56 2.64480 -0.00001 -0.00006 0.00003 -0.00003 2.64477 R57 2.86155 0.00001 0.00003 0.00000 0.00003 2.86158 R58 2.07451 -0.00001 -0.00004 -0.00000 -0.00005 2.07447 R59 2.07554 0.00001 0.00002 0.00001 0.00003 2.07557 R60 2.07363 0.00001 0.00001 0.00001 0.00002 2.07366 R61 2.08024 -0.00000 -0.00002 0.00001 -0.00000 2.08024 R62 2.07475 0.00001 0.00000 0.00003 0.00004 2.07478 R63 2.07396 0.00001 0.00001 -0.00002 -0.00001 2.07395 R64 2.07573 0.00001 0.00001 0.00001 0.00002 2.07575 R65 2.07250 0.00001 0.00001 0.00001 0.00002 2.07252 R66 2.07688 0.00001 0.00002 0.00001 0.00003 2.07691 R67 2.68329 -0.00004 -0.00012 0.00001 -0.00011 2.68319 R68 2.68093 0.00002 0.00002 0.00006 0.00008 2.68102 R69 2.64399 0.00002 0.00003 0.00001 0.00005 2.64404 R70 2.85737 0.00001 0.00004 -0.00000 0.00004 2.85741 R71 2.06172 0.00001 0.00000 0.00001 0.00001 2.06173 R72 2.64143 0.00001 0.00002 -0.00001 0.00001 2.64145 R73 2.63778 0.00003 0.00005 0.00001 0.00005 2.63784 R74 2.85441 0.00000 0.00001 -0.00001 -0.00000 2.85441 R75 2.05891 0.00001 0.00002 0.00001 0.00003 2.05895 R76 2.64161 0.00000 0.00000 -0.00000 -0.00000 2.64161 R77 2.85406 -0.00001 -0.00001 -0.00001 -0.00002 2.85403 R78 2.07457 0.00001 0.00001 0.00001 0.00002 2.07459 R79 2.07296 0.00001 0.00000 0.00001 0.00001 2.07297 R80 2.06887 0.00001 0.00002 0.00000 0.00002 2.06889 R81 2.07781 0.00000 -0.00000 0.00001 0.00001 2.07782 R82 2.07311 0.00000 -0.00002 0.00001 -0.00000 2.07310 R83 2.07638 0.00001 0.00002 0.00000 0.00002 2.07640 R84 2.06919 0.00001 0.00001 -0.00001 0.00001 2.06920 R85 2.07193 0.00001 -0.00001 0.00002 0.00001 2.07194 R86 2.07803 0.00001 0.00002 0.00001 0.00003 2.07806 A1 1.89025 0.00005 0.00023 0.00003 0.00026 1.89051 A2 2.02993 -0.00003 -0.00035 0.00000 -0.00035 2.02958 A3 2.23723 -0.00002 -0.00030 -0.00003 -0.00033 2.23690 A4 1.88988 0.00004 0.00021 0.00008 0.00029 1.89017 A5 2.03088 -0.00006 -0.00047 -0.00012 -0.00060 2.03028 A6 2.23556 0.00002 -0.00013 0.00012 -0.00001 2.23556 A7 2.16608 0.00002 0.00016 0.00002 0.00017 2.16626 A8 2.03596 -0.00002 -0.00012 -0.00001 -0.00012 2.03583 A9 2.08080 -0.00000 -0.00003 -0.00001 -0.00004 2.08076 A10 2.07690 0.00000 0.00000 0.00001 0.00001 2.07691 A11 2.15910 0.00001 0.00008 0.00005 0.00014 2.15923 A12 2.04690 -0.00001 -0.00009 -0.00006 -0.00015 2.04675 A13 2.06807 -0.00001 -0.00007 0.00000 -0.00007 2.06800 A14 2.13785 0.00000 0.00004 -0.00001 0.00003 2.13788 A15 2.07714 0.00000 0.00003 0.00000 0.00003 2.07717 A16 2.05614 -0.00000 -0.00004 0.00001 -0.00003 2.05611 A17 2.11223 -0.00000 -0.00001 0.00002 0.00001 2.11224 A18 2.11468 0.00001 0.00005 -0.00002 0.00003 2.11470 A19 2.08178 0.00000 0.00002 -0.00000 0.00001 2.08179 A20 2.13135 -0.00001 -0.00001 -0.00000 -0.00001 2.13134 A21 2.07004 0.00000 -0.00001 0.00001 0.00000 2.07004 A22 2.08325 0.00001 0.00003 0.00001 0.00004 2.08329 A23 2.13863 0.00000 -0.00002 -0.00001 -0.00003 2.13860 A24 2.06126 -0.00001 -0.00001 -0.00001 -0.00001 2.06124 A25 1.94808 -0.00000 0.00000 0.00003 0.00004 1.94812 A26 1.94691 -0.00000 0.00001 -0.00001 0.00000 1.94692 A27 1.92453 0.00000 -0.00003 -0.00002 -0.00005 1.92449 A28 1.85826 0.00000 0.00003 0.00002 0.00006 1.85832 A29 1.89977 -0.00000 -0.00005 -0.00001 -0.00005 1.89972 A30 1.88373 0.00000 0.00002 -0.00002 0.00000 1.88373 A31 1.93417 -0.00000 0.00002 0.00001 0.00002 1.93420 A32 1.94033 -0.00001 -0.00005 -0.00000 -0.00005 1.94028 A33 1.94117 -0.00000 -0.00002 0.00000 -0.00001 1.94116 A34 1.87363 0.00001 0.00004 0.00004 0.00007 1.87370 A35 1.87659 0.00000 0.00005 -0.00001 0.00005 1.87664 A36 1.89534 -0.00000 -0.00004 -0.00004 -0.00008 1.89526 A37 1.94661 -0.00001 -0.00002 -0.00000 -0.00002 1.94659 A38 1.92683 0.00000 0.00001 -0.00000 0.00001 1.92684 A39 1.93611 0.00001 0.00007 0.00001 0.00008 1.93619 A40 1.89240 0.00000 -0.00001 0.00000 -0.00001 1.89239 A41 1.86184 -0.00000 -0.00003 0.00000 -0.00003 1.86181 A42 1.89800 -0.00000 -0.00003 -0.00000 -0.00004 1.89796 A43 2.14164 0.00001 0.00011 0.00004 0.00014 2.14179 A44 2.05450 -0.00002 -0.00013 -0.00004 -0.00017 2.05433 A45 2.08616 0.00001 0.00001 0.00001 0.00002 2.08618 A46 2.07314 0.00002 0.00008 -0.00001 0.00008 2.07322 A47 2.15343 -0.00003 -0.00014 -0.00000 -0.00014 2.15329 A48 2.05661 0.00001 0.00005 0.00001 0.00006 2.05667 A49 2.06651 0.00000 -0.00001 -0.00000 -0.00001 2.06650 A50 2.13636 -0.00002 -0.00006 -0.00001 -0.00007 2.13629 A51 2.08026 0.00002 0.00007 0.00001 0.00008 2.08034 A52 2.05898 -0.00001 -0.00003 0.00001 -0.00002 2.05897 A53 2.10442 0.00004 0.00013 0.00002 0.00014 2.10456 A54 2.11961 -0.00003 -0.00009 -0.00003 -0.00012 2.11949 A55 2.08308 -0.00000 -0.00002 -0.00000 -0.00002 2.08306 A56 2.12942 0.00001 0.00008 -0.00002 0.00006 2.12948 A57 2.07068 -0.00001 -0.00006 0.00002 -0.00004 2.07064 A58 2.08224 -0.00001 -0.00008 0.00001 -0.00007 2.08216 A59 2.12871 0.00003 0.00016 -0.00006 0.00010 2.12881 A60 2.07204 -0.00001 -0.00008 0.00005 -0.00002 2.07202 A61 1.94429 -0.00001 -0.00003 -0.00002 -0.00005 1.94424 A62 1.92165 -0.00000 0.00002 0.00000 0.00002 1.92167 A63 1.94816 0.00000 0.00000 0.00001 0.00001 1.94817 A64 1.89142 0.00000 -0.00000 0.00000 -0.00000 1.89142 A65 1.86068 -0.00000 -0.00003 -0.00001 -0.00003 1.86064 A66 1.89545 0.00000 0.00004 0.00001 0.00005 1.89549 A67 1.93997 -0.00000 -0.00003 0.00002 -0.00001 1.93997 A68 1.94117 -0.00001 -0.00004 0.00000 -0.00004 1.94112 A69 1.93428 0.00001 0.00003 -0.00001 0.00003 1.93430 A70 1.89151 0.00001 0.00004 0.00000 0.00004 1.89155 A71 1.87274 -0.00000 -0.00006 0.00000 -0.00005 1.87269 A72 1.88162 0.00000 0.00006 -0.00002 0.00004 1.88166 A73 1.93956 0.00001 0.00009 -0.00004 0.00005 1.93960 A74 1.93002 -0.00001 -0.00005 0.00004 -0.00001 1.93001 A75 1.93281 -0.00000 -0.00002 0.00001 -0.00001 1.93280 A76 1.89097 0.00000 0.00005 0.00001 0.00007 1.89103 A77 1.86630 -0.00001 -0.00008 -0.00002 -0.00010 1.86620 A78 1.90240 0.00000 0.00001 0.00001 0.00001 1.90241 A79 2.16623 0.00004 0.00022 -0.00002 0.00020 2.16642 A80 2.03583 -0.00004 -0.00017 0.00003 -0.00014 2.03569 A81 2.08078 -0.00001 -0.00004 -0.00001 -0.00004 2.08073 A82 2.07696 0.00000 -0.00001 0.00001 0.00001 2.07696 A83 2.15888 0.00002 0.00015 0.00002 0.00017 2.15906 A84 2.04706 -0.00002 -0.00015 -0.00003 -0.00018 2.04688 A85 2.06806 -0.00001 -0.00006 -0.00001 -0.00007 2.06798 A86 2.13783 0.00000 0.00005 -0.00002 0.00003 2.13787 A87 2.07717 0.00000 0.00001 0.00003 0.00004 2.07721 A88 2.05612 -0.00000 -0.00004 0.00002 -0.00003 2.05609 A89 2.11207 0.00000 0.00004 -0.00009 -0.00004 2.11202 A90 2.11486 0.00000 0.00001 0.00007 0.00007 2.11494 A91 2.08174 0.00000 0.00003 -0.00003 0.00000 2.08174 A92 2.13141 -0.00001 -0.00002 0.00000 -0.00002 2.13139 A93 2.07002 0.00000 -0.00001 0.00003 0.00002 2.07004 A94 2.08321 0.00001 0.00006 -0.00001 0.00005 2.08326 A95 2.13881 -0.00001 -0.00007 0.00002 -0.00005 2.13876 A96 2.06111 -0.00000 0.00001 -0.00001 0.00000 2.06111 A97 1.94783 0.00001 0.00006 0.00007 0.00013 1.94796 A98 1.94703 -0.00001 -0.00001 -0.00003 -0.00005 1.94698 A99 1.92463 -0.00000 -0.00005 -0.00002 -0.00007 1.92456 A100 1.85826 0.00000 0.00004 0.00001 0.00005 1.85831 A101 1.89975 -0.00000 -0.00005 -0.00000 -0.00005 1.89970 A102 1.88379 0.00000 0.00001 -0.00002 -0.00001 1.88378 A103 1.93423 0.00000 0.00007 -0.00005 0.00002 1.93424 A104 1.94029 -0.00000 -0.00006 0.00002 -0.00004 1.94025 A105 1.94119 -0.00001 -0.00007 0.00004 -0.00003 1.94116 A106 1.87349 0.00000 0.00004 -0.00011 -0.00008 1.87342 A107 1.87680 0.00001 0.00003 0.00009 0.00012 1.87692 A108 1.89524 0.00000 -0.00000 0.00002 0.00001 1.89526 A109 1.94654 -0.00000 0.00001 -0.00001 -0.00000 1.94653 A110 1.92678 0.00000 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0.85197 D176 1.89284 0.00000 0.00057 -0.00065 -0.00008 1.89276 D177 -0.20017 0.00000 0.00050 -0.00062 -0.00011 -0.20028 D178 -2.30938 -0.00000 0.00050 -0.00064 -0.00014 -2.30952 D179 0.01301 0.00000 0.00010 0.00000 0.00011 0.01312 D180 -3.10789 0.00000 -0.00002 0.00007 0.00005 -3.10784 D181 -3.12576 0.00000 0.00004 -0.00002 0.00003 -3.12574 D182 0.03652 -0.00000 -0.00008 0.00005 -0.00003 0.03649 D183 0.99092 -0.00000 -0.00035 0.00020 -0.00015 0.99077 D184 3.09174 0.00000 -0.00026 0.00017 -0.00008 3.09166 D185 -1.08072 0.00000 -0.00028 0.00020 -0.00008 -1.08081 D186 -2.17194 -0.00000 -0.00022 0.00013 -0.00009 -2.17203 D187 -0.07112 0.00000 -0.00013 0.00010 -0.00003 -0.07115 D188 2.03960 0.00000 -0.00015 0.00013 -0.00003 2.03957 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013511 0.001800 NO RMS Displacement 0.001645 0.001200 NO Predicted change in Energy=-1.601119D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 18:56:18 2016, MaxMem= 2147483648 cpu: 19.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.63D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660848 -0.896546 -0.519113 2 15 0 -1.660729 -0.897990 0.520304 3 6 0 3.354234 -1.525227 -0.202035 4 6 0 3.708227 -2.334841 0.910018 5 6 0 5.042453 -2.732517 1.063028 6 1 0 5.307190 -3.344271 1.926198 7 6 0 6.045063 -2.358255 0.164444 8 6 0 5.682385 -1.553119 -0.918642 9 1 0 6.446864 -1.241989 -1.631505 10 6 0 4.363090 -1.134694 -1.125799 11 6 0 2.727290 -2.775300 1.974091 12 1 0 2.031114 -1.969568 2.240816 13 6 0 7.469673 -2.828600 0.346818 14 1 0 7.619216 -3.814079 -0.120365 15 6 0 4.071730 -0.263935 -2.329934 16 1 0 3.805973 0.759518 -2.032497 17 6 0 1.698540 0.934078 -0.423786 18 6 0 2.457842 1.636385 0.548980 19 6 0 2.471516 3.034994 0.511999 20 1 0 3.053279 3.568371 1.265245 21 6 0 1.758741 3.766001 -0.442687 22 6 0 1.015390 3.057875 -1.388469 23 1 0 0.444437 3.605290 -2.137777 24 6 0 0.975910 1.660656 -1.404927 25 6 0 3.264158 0.950663 1.628791 26 1 0 4.217548 0.572347 1.237469 27 6 0 1.778886 5.276270 -0.426518 28 1 0 2.805810 5.658228 -0.343791 29 6 0 0.182860 0.969798 -2.488796 30 1 0 -0.560532 0.289121 -2.061040 31 6 0 -3.354309 -1.526057 0.202720 32 6 0 -3.708344 -2.336303 -0.908948 33 6 0 -5.042778 -2.732762 -1.062628 34 1 0 -5.307461 -3.344929 -1.925527 35 6 0 -6.045697 -2.356862 -0.164965 36 6 0 -5.682955 -1.551479 0.917813 37 1 0 -6.447615 -1.239261 1.629999 38 6 0 -4.363349 -1.134085 1.125595 39 6 0 -2.726926 -2.778473 -1.971831 40 1 0 -2.031320 -1.972730 -2.240137 41 6 0 -7.470560 -2.826077 -0.348292 42 1 0 -7.617886 -3.817221 0.107469 43 6 0 -4.072208 -0.262782 2.329386 44 1 0 -3.806896 0.760662 2.031496 45 6 0 -1.698151 0.932695 0.424003 46 6 0 -2.457398 1.634644 -0.549071 47 6 0 -2.471399 3.033261 -0.512445 48 1 0 -3.053082 3.566306 -1.265991 49 6 0 -1.758927 3.764676 0.442145 50 6 0 -1.015467 3.056952 1.388128 51 1 0 -0.444625 3.604684 2.137288 52 6 0 -0.975704 1.659739 1.404961 53 6 0 -3.263221 0.948557 -1.629029 54 1 0 -4.216871 0.570538 -1.238038 55 6 0 -1.779510 5.274934 0.425658 56 1 0 -1.217238 5.664250 -0.435305 57 6 0 -0.182476 0.969453 2.489060 58 1 0 0.561082 0.288790 2.061528 59 14 0 0.000588 -2.255438 -0.000438 60 1 0 -1.327886 5.688115 1.336049 61 1 0 -2.806692 5.656578 0.344605 62 1 0 -4.947765 -0.216088 2.988199 63 1 0 -3.220100 -0.655557 2.901711 64 1 0 -7.725090 -2.914262 -1.412662 65 1 0 -8.180195 -2.135574 0.125107 66 1 0 -2.110841 -3.619921 -1.627205 67 1 0 -3.262705 -3.099291 -2.874137 68 1 0 -0.340315 1.704963 -3.111660 69 1 0 0.841842 0.363794 -3.127358 70 1 0 1.328652 5.689130 -1.337746 71 1 0 1.215012 5.665587 0.433397 72 1 0 3.479210 1.653890 2.442767 73 1 0 2.731977 0.088481 2.043567 74 1 0 0.340541 1.704971 3.111640 75 1 0 -0.841280 0.363516 3.127869 76 1 0 -3.477757 1.651491 -2.443398 77 1 0 -2.730934 0.086137 -2.043168 78 1 0 2.111813 -3.618006 1.631437 79 1 0 3.263534 -3.093770 2.876961 80 1 0 4.947298 -0.217167 -2.988724 81 1 0 3.219808 -0.657313 -2.902129 82 1 0 7.720901 -2.929070 1.410846 83 1 0 8.180329 -2.132106 -0.116240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245106 0.0644059 0.0495740 Leave Link 202 at Mon Jul 4 18:56:18 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1377280779 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978200956 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9399079822 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 18:56:18 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0849340817 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 18:58:55 2016, MaxMem= 2147483648 cpu: 1250.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 18:58:55 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000034 -0.000000 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 18:58:59 2016, MaxMem= 2147483648 cpu: 25.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93227570220 DIIS: error= 5.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227570220 IErMin= 1 ErrMin= 5.23D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=2.66D-04 OVMax= 4.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 E= -2369.93228452633 Delta-E= -0.000008824121 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93228452633 IErMin= 2 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-08 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-02 0.992D+00 Coeff: 0.764D-02 0.992D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=1.22D-04 DE=-8.82D-06 OVMax= 4.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.71D-07 CP: 1.00D+00 9.61D-01 E= -2369.93228410481 Delta-E= 0.000000421515 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93228452633 IErMin= 2 ErrMin= 4.30D-06 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 5.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.730D+00 0.272D+00 Coeff: -0.240D-02 0.730D+00 0.272D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=9.81D-05 DE= 4.22D-07 OVMax= 3.60D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 9.85D-01 2.59D-01 E= -2369.93228458403 Delta-E= -0.000000479217 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228458403 IErMin= 4 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 5.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.403D+00 0.185D+00 0.414D+00 Coeff: -0.189D-02 0.403D+00 0.185D+00 0.414D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.50D-05 DE=-4.79D-07 OVMax= 3.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.17D-08 CP: 1.00D+00 9.88D-01 2.82D-01 4.97D-01 E= -2369.93228459632 Delta-E= -0.000000012296 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228459632 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.213D+00 0.106D+00 0.309D+00 0.373D+00 Coeff: -0.105D-02 0.213D+00 0.106D+00 0.309D+00 0.373D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=7.00D-06 DE=-1.23D-08 OVMax= 2.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 9.88D-01 2.95D-01 4.93D-01 4.64D-01 E= -2369.93228459885 Delta-E= -0.000000002526 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228459885 IErMin= 6 ErrMin= 5.34D-07 ErrMax= 5.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.807D-01 0.430D-01 0.144D+00 0.266D+00 0.466D+00 Coeff: -0.415D-03 0.807D-01 0.430D-01 0.144D+00 0.266D+00 0.466D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.77D-06 DE=-2.53D-09 OVMax= 6.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 9.88D-01 2.93D-01 5.09D-01 5.20D-01 CP: 5.93D-01 E= -2369.93228459907 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228459907 IErMin= 7 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-04 0.123D-01 0.824D-02 0.384D-01 0.115D+00 0.353D+00 Coeff-Com: 0.473D+00 Coeff: -0.821D-04 0.123D-01 0.824D-02 0.384D-01 0.115D+00 0.353D+00 Coeff: 0.473D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=7.41D-07 DE=-2.24D-10 OVMax= 2.56D-06 SCF Done: E(RB97D) = -2369.93228460 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0032 KE= 2.362485559155D+03 PE=-1.603941586067D+04 EE= 6.067058108938D+03 Leave Link 502 at Mon Jul 4 19:01:29 2016, MaxMem= 2147483648 cpu: 1191.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 19:01:31 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 19:01:31 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 19:02:09 2016, MaxMem= 2147483648 cpu: 306.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 4.79359370D-04 8.53844489D-01-1.02416998D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000016583 0.000010440 0.000010514 2 15 -0.000016592 0.000024749 -0.000014531 3 6 0.000008243 -0.000019642 -0.000023447 4 6 0.000008929 0.000016484 0.000009630 5 6 -0.000014394 -0.000006403 -0.000000021 6 1 0.000003544 -0.000002602 -0.000004395 7 6 0.000001736 -0.000003321 -0.000013066 8 6 0.000002560 0.000009693 0.000001436 9 1 -0.000002137 -0.000001499 -0.000003126 10 6 -0.000011594 0.000008984 -0.000000711 11 6 0.000003846 -0.000003792 -0.000003955 12 1 0.000001207 0.000001679 -0.000000529 13 6 0.000000604 -0.000003390 -0.000000868 14 1 -0.000000009 -0.000003852 -0.000007319 15 6 -0.000002662 -0.000008054 0.000001741 16 1 -0.000002459 0.000003017 -0.000006502 17 6 -0.000005797 -0.000012053 -0.000033412 18 6 0.000008104 -0.000002711 0.000016289 19 6 -0.000002686 0.000011918 -0.000000269 20 1 0.000000077 -0.000002498 -0.000004759 21 6 -0.000013317 -0.000001043 -0.000016840 22 6 0.000004753 -0.000008331 0.000006487 23 1 0.000000577 0.000002581 0.000000359 24 6 0.000004771 0.000006028 0.000016437 25 6 0.000008857 -0.000004753 -0.000007776 26 1 -0.000003059 -0.000000750 0.000000711 27 6 0.000006569 -0.000000146 0.000006374 28 1 -0.000002585 0.000000227 -0.000003853 29 6 0.000002621 0.000007860 -0.000006301 30 1 -0.000001730 -0.000001175 0.000002918 31 6 -0.000010022 -0.000016324 0.000032569 32 6 -0.000013322 0.000021128 -0.000017799 33 6 0.000016629 -0.000008703 0.000002183 34 1 -0.000003542 -0.000002554 0.000004985 35 6 -0.000008044 -0.000014388 0.000012425 36 6 -0.000007113 0.000010871 -0.000009074 37 1 0.000001814 -0.000001360 0.000003033 38 6 0.000017846 0.000004900 0.000002228 39 6 -0.000003972 0.000005974 0.000007612 40 1 -0.000000375 -0.000003673 0.000000272 41 6 -0.000000733 -0.000005161 0.000003989 42 1 -0.000002101 0.000003514 0.000005443 43 6 -0.000000443 -0.000003220 0.000002624 44 1 0.000001087 0.000003335 0.000004070 45 6 0.000019466 -0.000000417 0.000018009 46 6 -0.000008933 -0.000007512 -0.000008073 47 6 -0.000001522 0.000010663 0.000001817 48 1 0.000000862 -0.000001098 0.000004030 49 6 0.000008935 0.000004473 0.000017911 50 6 -0.000005572 -0.000009923 -0.000000730 51 1 0.000000184 0.000002097 -0.000001581 52 6 -0.000001747 -0.000004996 -0.000013336 53 6 0.000004021 -0.000000108 0.000000926 54 1 -0.000001009 -0.000000250 0.000003155 55 6 -0.000003459 -0.000000475 -0.000007589 56 1 0.000000742 0.000000765 0.000001762 57 6 -0.000000350 0.000002775 0.000005922 58 1 0.000000871 -0.000003076 0.000000803 59 14 0.000019508 -0.000013480 -0.000006057 60 1 0.000000006 -0.000001497 -0.000000625 61 1 0.000002957 0.000002301 0.000003792 62 1 0.000003904 0.000000196 0.000002480 63 1 0.000000641 0.000000856 0.000000848 64 1 0.000000332 0.000004883 0.000009704 65 1 0.000002136 0.000006289 0.000004970 66 1 -0.000000556 -0.000005675 0.000000926 67 1 -0.000000601 0.000002670 0.000005289 68 1 -0.000001765 0.000002639 0.000000052 69 1 -0.000004876 -0.000001494 0.000001207 70 1 0.000000300 -0.000001802 0.000000924 71 1 -0.000000810 0.000001387 -0.000002097 72 1 0.000001658 0.000002522 -0.000004713 73 1 0.000001990 -0.000001735 -0.000000524 74 1 0.000002240 0.000000792 -0.000000900 75 1 0.000004646 -0.000001952 -0.000000622 76 1 -0.000001424 0.000002028 0.000004050 77 1 -0.000003655 -0.000003671 0.000000412 78 1 0.000002995 -0.000003456 0.000000400 79 1 0.000001268 0.000000329 -0.000004840 80 1 -0.000004163 -0.000001231 -0.000000942 81 1 0.000000316 0.000002775 -0.000000410 82 1 0.000001112 0.000000841 -0.000008188 83 1 0.000000249 0.000000581 -0.000003935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033412 RMS 0.000007636 Leave Link 716 at Mon Jul 4 19:02:09 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025401 RMS 0.000004415 Search for a local minimum. Step number 53 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44146D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -4.91D-07 DEPred=-1.60D-07 R= 3.07D+00 Trust test= 3.07D+00 RLast= 1.35D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 1 ITU= -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00017 0.00045 0.00181 0.00263 Eigenvalues --- 0.00408 0.00467 0.00479 0.00498 0.00505 Eigenvalues --- 0.00517 0.00523 0.00845 0.01155 0.01234 Eigenvalues --- 0.01252 0.01296 0.01307 0.01332 0.01353 Eigenvalues --- 0.01388 0.01408 0.01437 0.01450 0.01473 Eigenvalues --- 0.01497 0.01502 0.01604 0.01626 0.01717 Eigenvalues --- 0.01847 0.01944 0.01947 0.01977 0.02006 Eigenvalues --- 0.02034 0.02037 0.02039 0.02041 0.02049 Eigenvalues --- 0.02054 0.02057 0.02069 0.02084 0.02134 Eigenvalues --- 0.02158 0.02260 0.02312 0.02796 0.02896 Eigenvalues --- 0.03036 0.03609 0.03830 0.06175 0.06895 Eigenvalues --- 0.06965 0.06993 0.07006 0.07020 0.07026 Eigenvalues --- 0.07047 0.07054 0.07059 0.07076 0.07085 Eigenvalues --- 0.07090 0.07094 0.07097 0.07099 0.07116 Eigenvalues --- 0.07122 0.07132 0.07148 0.07150 0.07155 Eigenvalues --- 0.07178 0.07229 0.07538 0.13497 0.14917 Eigenvalues --- 0.15524 0.15718 0.15750 0.15794 0.15962 Eigenvalues --- 0.15977 0.15982 0.15983 0.15990 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16010 Eigenvalues --- 0.16013 0.16026 0.16031 0.16040 0.16050 Eigenvalues --- 0.16072 0.16093 0.16106 0.16155 0.16196 Eigenvalues --- 0.16268 0.16400 0.17647 0.18423 0.19552 Eigenvalues --- 0.20440 0.20541 0.21583 0.22375 0.22979 Eigenvalues --- 0.23459 0.23468 0.23483 0.23485 0.23508 Eigenvalues --- 0.23527 0.23809 0.23872 0.24005 0.24175 Eigenvalues --- 0.24266 0.24708 0.24759 0.24867 0.24895 Eigenvalues --- 0.24966 0.24993 0.24996 0.25019 0.25054 Eigenvalues --- 0.25111 0.25277 0.25748 0.28078 0.28262 Eigenvalues --- 0.28894 0.29224 0.29937 0.30074 0.30133 Eigenvalues --- 0.30254 0.30293 0.30350 0.30369 0.30398 Eigenvalues --- 0.30490 0.30824 0.31000 0.31265 0.32828 Eigenvalues --- 0.33189 0.33225 0.33251 0.33291 0.33303 Eigenvalues --- 0.33312 0.33348 0.33352 0.33369 0.33399 Eigenvalues --- 0.33414 0.33420 0.33422 0.33427 0.33441 Eigenvalues --- 0.33454 0.33457 0.33467 0.33475 0.33489 Eigenvalues --- 0.33499 0.33505 0.33523 0.33546 0.33567 Eigenvalues --- 0.33592 0.33604 0.33619 0.33652 0.33742 Eigenvalues --- 0.33903 0.33924 0.34010 0.34031 0.34463 Eigenvalues --- 0.34491 0.34532 0.34541 0.34553 0.34634 Eigenvalues --- 0.34732 0.35111 0.35504 0.35629 0.37425 Eigenvalues --- 0.38033 0.39390 0.40492 0.40959 0.41481 Eigenvalues --- 0.41724 0.42383 0.42921 0.43110 0.43761 Eigenvalues --- 0.44177 0.44400 0.44469 0.44576 0.44742 Eigenvalues --- 0.44857 0.45081 0.45176 0.45246 0.45513 Eigenvalues --- 0.45770 0.46351 0.47761 0.52476 0.63499 Eigenvalues --- 0.67024 0.81064 2.80458 Eigenvalue 1 is 8.31D-05 Eigenvector: D50 D47 D51 D52 D48 1 0.40200 0.39567 0.39259 0.39018 0.38626 D49 D131 D133 D134 D132 1 0.38385 -0.11373 -0.11169 -0.11057 -0.10914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.74939565D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.56D-07 SmlDif= 1.00D-05 RMS Error= 0.2749131797D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75245 1.09201 -3.70279 2.54908 0.30925 Iteration 1 RMS(Cart)= 0.00144864 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 1.48D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46564 0.00001 0.00005 0.00000 0.00005 3.46569 R2 3.46480 0.00000 -0.00000 -0.00003 -0.00003 3.46476 R3 4.17115 0.00002 0.00005 0.00003 0.00008 4.17123 R4 3.46575 0.00000 0.00003 0.00003 0.00007 3.46582 R5 3.46500 -0.00001 -0.00004 0.00001 -0.00003 3.46497 R6 4.17189 -0.00000 0.00007 0.00001 0.00009 4.17198 R7 2.68411 -0.00001 -0.00003 0.00004 0.00001 2.68411 R8 2.68823 0.00002 0.00001 -0.00001 0.00000 2.68823 R9 2.64678 0.00001 0.00000 -0.00002 -0.00001 2.64676 R10 2.85873 0.00001 0.00002 0.00000 0.00003 2.85876 R11 2.06092 0.00000 0.00001 0.00001 0.00002 2.06094 R12 2.64072 -0.00000 0.00002 0.00003 0.00005 2.64077 R13 2.64079 0.00001 -0.00001 -0.00002 -0.00003 2.64076 R14 2.85593 0.00000 -0.00000 0.00001 0.00001 2.85594 R15 2.06093 0.00000 -0.00000 0.00000 0.00000 2.06093 R16 2.64463 -0.00000 0.00002 0.00003 0.00005 2.64467 R17 2.86158 0.00000 0.00001 -0.00001 0.00000 2.86158 R18 2.07441 0.00000 -0.00001 0.00001 -0.00000 2.07441 R19 2.07558 0.00000 0.00001 0.00001 0.00001 2.07560 R20 2.07367 0.00000 -0.00000 0.00001 0.00001 2.07368 R21 2.08024 0.00000 -0.00002 0.00001 -0.00001 2.08023 R22 2.07471 0.00000 0.00003 0.00003 0.00006 2.07477 R23 2.07402 0.00000 -0.00002 -0.00000 -0.00003 2.07399 R24 2.07573 0.00000 0.00000 0.00002 0.00002 2.07576 R25 2.07251 0.00000 0.00000 0.00001 0.00001 2.07253 R26 2.07692 0.00000 0.00002 -0.00001 0.00001 2.07692 R27 2.68318 -0.00001 -0.00006 -0.00001 -0.00007 2.68311 R28 2.68098 0.00002 0.00003 0.00002 0.00005 2.68103 R29 2.64404 0.00001 0.00001 0.00002 0.00003 2.64407 R30 2.85740 0.00000 0.00002 0.00000 0.00002 2.85742 R31 2.06172 0.00000 0.00000 0.00000 0.00001 2.06173 R32 2.64146 -0.00000 0.00001 -0.00002 -0.00000 2.64145 R33 2.63785 0.00001 0.00000 0.00003 0.00004 2.63789 R34 2.85441 -0.00000 -0.00000 0.00000 0.00000 2.85441 R35 2.05895 0.00000 0.00001 0.00000 0.00002 2.05896 R36 2.64160 -0.00000 0.00002 -0.00002 -0.00001 2.64159 R37 2.85404 -0.00000 0.00001 -0.00003 -0.00002 2.85402 R38 2.07458 0.00001 0.00002 0.00000 0.00002 2.07460 R39 2.07296 0.00000 0.00000 0.00001 0.00001 2.07298 R40 2.06890 0.00000 -0.00000 0.00001 0.00000 2.06890 R41 2.07639 0.00000 0.00001 0.00001 0.00001 2.07640 R42 2.07311 0.00000 -0.00002 0.00002 -0.00000 2.07311 R43 2.07782 0.00000 -0.00001 0.00001 0.00000 2.07782 R44 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R45 2.07194 0.00000 -0.00000 0.00001 0.00001 2.07194 R46 2.07806 0.00000 0.00000 0.00001 0.00001 2.07807 R47 2.68424 -0.00001 -0.00007 -0.00001 -0.00008 2.68416 R48 2.68813 0.00001 0.00003 0.00006 0.00009 2.68823 R49 2.64664 0.00001 0.00004 0.00004 0.00008 2.64671 R50 2.85869 0.00000 0.00002 0.00001 0.00003 2.85871 R51 2.06093 0.00000 0.00001 0.00000 0.00001 2.06094 R52 2.64085 -0.00001 -0.00003 -0.00002 -0.00005 2.64080 R53 2.64064 0.00001 0.00003 0.00003 0.00006 2.64070 R54 2.85593 0.00000 0.00001 -0.00000 0.00001 2.85594 R55 2.06092 0.00000 0.00000 0.00000 0.00001 2.06093 R56 2.64477 -0.00001 -0.00004 -0.00001 -0.00005 2.64473 R57 2.86158 0.00000 0.00001 0.00000 0.00002 2.86159 R58 2.07447 -0.00000 -0.00002 0.00001 -0.00002 2.07445 R59 2.07557 0.00000 0.00001 0.00001 0.00002 2.07559 R60 2.07366 0.00000 -0.00000 0.00001 0.00001 2.07367 R61 2.08024 -0.00000 -0.00002 0.00000 -0.00002 2.08022 R62 2.07478 0.00000 -0.00000 0.00001 0.00001 2.07479 R63 2.07395 0.00000 0.00001 0.00002 0.00003 2.07398 R64 2.07575 0.00000 -0.00000 0.00002 0.00001 2.07576 R65 2.07252 0.00000 -0.00000 0.00001 0.00001 2.07253 R66 2.07691 0.00000 0.00001 0.00000 0.00001 2.07692 R67 2.68319 -0.00001 -0.00006 0.00001 -0.00006 2.68313 R68 2.68102 -0.00000 -0.00001 0.00005 0.00004 2.68105 R69 2.64404 0.00001 0.00001 0.00002 0.00003 2.64407 R70 2.85741 0.00000 0.00002 -0.00000 0.00002 2.85743 R71 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R72 2.64145 0.00000 0.00002 -0.00002 -0.00000 2.64145 R73 2.63784 0.00001 0.00001 0.00002 0.00004 2.63788 R74 2.85441 0.00000 0.00001 -0.00000 0.00000 2.85441 R75 2.05895 0.00000 0.00001 0.00000 0.00001 2.05896 R76 2.64161 -0.00000 0.00001 -0.00002 -0.00001 2.64160 R77 2.85403 -0.00000 -0.00000 -0.00001 -0.00002 2.85402 R78 2.07459 0.00000 -0.00000 0.00001 0.00001 2.07460 R79 2.07297 0.00000 -0.00000 0.00001 0.00001 2.07298 R80 2.06889 0.00000 0.00001 0.00001 0.00001 2.06891 R81 2.07782 0.00000 -0.00001 0.00001 0.00000 2.07782 R82 2.07310 0.00000 -0.00001 0.00001 -0.00000 2.07310 R83 2.07640 0.00000 0.00001 0.00000 0.00001 2.07641 R84 2.06920 0.00000 0.00001 -0.00000 0.00001 2.06921 R85 2.07194 0.00000 -0.00001 0.00001 0.00000 2.07194 R86 2.07806 0.00000 0.00001 0.00001 0.00002 2.07808 A1 1.89051 0.00001 0.00014 -0.00008 0.00005 1.89056 A2 2.02958 -0.00001 -0.00021 0.00013 -0.00008 2.02950 A3 2.23690 -0.00000 -0.00009 0.00000 -0.00009 2.23681 A4 1.89017 -0.00000 0.00011 -0.00004 0.00006 1.89023 A5 2.03028 -0.00002 -0.00022 -0.00001 -0.00023 2.03006 A6 2.23556 0.00003 -0.00018 0.00012 -0.00006 2.23550 A7 2.16626 -0.00000 0.00007 -0.00000 0.00007 2.16632 A8 2.03583 0.00000 -0.00006 0.00001 -0.00005 2.03578 A9 2.08076 -0.00000 -0.00001 -0.00001 -0.00002 2.08075 A10 2.07691 0.00000 -0.00000 0.00002 0.00002 2.07693 A11 2.15923 -0.00000 0.00002 -0.00002 0.00000 2.15924 A12 2.04675 -0.00000 -0.00002 -0.00000 -0.00002 2.04673 A13 2.06800 -0.00000 -0.00005 0.00000 -0.00005 2.06796 A14 2.13788 -0.00000 0.00002 -0.00003 -0.00000 2.13788 A15 2.07717 0.00000 0.00003 0.00002 0.00005 2.07722 A16 2.05611 0.00000 -0.00002 0.00002 -0.00001 2.05610 A17 2.11224 -0.00000 -0.00008 -0.00005 -0.00014 2.11211 A18 2.11470 0.00000 0.00011 0.00004 0.00015 2.11485 A19 2.08179 -0.00000 -0.00000 -0.00003 -0.00003 2.08177 A20 2.13134 -0.00000 -0.00000 0.00001 0.00000 2.13135 A21 2.07004 0.00000 0.00000 0.00002 0.00002 2.07006 A22 2.08329 -0.00000 0.00001 -0.00001 0.00000 2.08329 A23 2.13860 0.00001 -0.00001 0.00005 0.00004 2.13864 A24 2.06124 -0.00001 -0.00000 -0.00004 -0.00004 2.06120 A25 1.94812 -0.00000 0.00000 -0.00002 -0.00002 1.94810 A26 1.94692 0.00000 0.00001 -0.00000 0.00000 1.94692 A27 1.92449 0.00000 -0.00001 0.00001 -0.00001 1.92448 A28 1.85832 0.00000 0.00001 0.00001 0.00002 1.85834 A29 1.89972 0.00000 -0.00002 0.00001 -0.00002 1.89970 A30 1.88373 0.00000 0.00002 0.00000 0.00002 1.88375 A31 1.93420 0.00000 0.00001 0.00004 0.00005 1.93425 A32 1.94028 -0.00000 -0.00004 -0.00002 -0.00005 1.94023 A33 1.94116 -0.00000 -0.00001 -0.00001 -0.00002 1.94114 A34 1.87370 -0.00000 -0.00008 -0.00006 -0.00014 1.87357 A35 1.87664 0.00000 0.00013 0.00008 0.00021 1.87685 A36 1.89526 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1.89276 0.00000 0.00060 -0.00082 -0.00022 1.89254 D177 -0.20028 0.00000 0.00054 -0.00077 -0.00023 -0.20051 D178 -2.30952 0.00000 0.00055 -0.00080 -0.00025 -2.30977 D179 0.01312 0.00000 0.00006 0.00000 0.00006 0.01318 D180 -3.10784 -0.00000 -0.00003 0.00002 -0.00000 -3.10785 D181 -3.12574 -0.00000 0.00003 -0.00002 0.00002 -3.12572 D182 0.03649 -0.00000 -0.00005 0.00000 -0.00005 0.03644 D183 0.99077 -0.00000 -0.00020 0.00014 -0.00005 0.99072 D184 3.09166 -0.00000 -0.00013 0.00012 -0.00002 3.09164 D185 -1.08081 -0.00000 -0.00015 0.00014 -0.00002 -1.08083 D186 -2.17203 -0.00000 -0.00011 0.00013 0.00002 -2.17202 D187 -0.07115 0.00000 -0.00005 0.00010 0.00005 -0.07110 D188 2.03957 0.00000 -0.00007 0.00012 0.00005 2.03962 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.014849 0.001800 NO RMS Displacement 0.001449 0.001200 NO Predicted change in Energy=-1.244109D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 19:02:12 2016, MaxMem= 2147483648 cpu: 18.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.15D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660790 -0.896460 -0.519249 2 15 0 -1.660830 -0.897730 0.520544 3 6 0 3.354106 -1.525368 -0.202096 4 6 0 3.707979 -2.335277 0.909785 5 6 0 5.042131 -2.733199 1.062729 6 1 0 5.306700 -3.345235 1.925762 7 6 0 6.044851 -2.358796 0.164289 8 6 0 5.682317 -1.553338 -0.918584 9 1 0 6.446880 -1.242133 -1.631325 10 6 0 4.363058 -1.134697 -1.125697 11 6 0 2.726967 -2.775828 1.973771 12 1 0 2.030699 -1.970146 2.240407 13 6 0 7.469398 -2.829250 0.346923 14 1 0 7.616780 -3.818576 -0.112741 15 6 0 4.071930 -0.263549 -2.329607 16 1 0 3.806677 0.759961 -2.031874 17 6 0 1.698564 0.934130 -0.423656 18 6 0 2.457877 1.636293 0.549156 19 6 0 2.471780 3.034919 0.512270 20 1 0 3.053604 3.568141 1.265584 21 6 0 1.759121 3.766054 -0.442400 22 6 0 1.015672 3.058049 -1.388224 23 1 0 0.444796 3.605587 -2.137512 24 6 0 0.976051 1.660840 -1.404824 25 6 0 3.263994 0.950343 1.628985 26 1 0 4.217430 0.572063 1.237708 27 6 0 1.779419 5.276323 -0.426296 28 1 0 2.806393 5.658175 -0.343599 29 6 0 0.182988 0.970211 -2.488811 30 1 0 -0.560529 0.289567 -2.061212 31 6 0 -3.354333 -1.525950 0.202651 32 6 0 -3.708229 -2.336315 -0.908920 33 6 0 -5.042612 -2.733122 -1.062514 34 1 0 -5.307152 -3.345465 -1.925337 35 6 0 -6.045603 -2.357287 -0.164944 36 6 0 -5.683020 -1.551643 0.917737 37 1 0 -6.447743 -1.239443 1.629870 38 6 0 -4.363511 -1.133999 1.125462 39 6 0 -2.726839 -2.778387 -1.971889 40 1 0 -2.030734 -1.972886 -2.239593 41 6 0 -7.470460 -2.826503 -0.348346 42 1 0 -7.618462 -3.816591 0.109466 43 6 0 -4.072557 -0.262431 2.329118 44 1 0 -3.807350 0.760992 2.031037 45 6 0 -1.698216 0.932925 0.423975 46 6 0 -2.457361 1.634856 -0.549148 47 6 0 -2.471280 3.033494 -0.512655 48 1 0 -3.052935 3.566495 -1.266256 49 6 0 -1.758786 3.764906 0.441920 50 6 0 -1.015396 3.057172 1.387980 51 1 0 -0.444542 3.604925 2.137128 52 6 0 -0.975751 1.659963 1.404953 53 6 0 -3.263175 0.948674 -1.629069 54 1 0 -4.216867 0.570747 -1.238079 55 6 0 -1.779219 5.275169 0.425473 56 1 0 -1.216672 5.664458 -0.435325 57 6 0 -0.182597 0.969707 2.489113 58 1 0 0.560917 0.288947 2.061648 59 14 0 0.000411 -2.255237 -0.000482 60 1 0 -1.327806 5.688251 1.336013 61 1 0 -2.806343 5.656923 0.344121 62 1 0 -4.948179 -0.215702 2.987853 63 1 0 -3.220447 -0.654965 2.901614 64 1 0 -7.724202 -2.916831 -1.412728 65 1 0 -8.180239 -2.134731 0.123016 66 1 0 -2.111316 -3.620415 -1.627646 67 1 0 -3.262639 -3.098344 -2.874495 68 1 0 -0.340012 1.705527 -3.111650 69 1 0 0.841940 0.364163 -3.127372 70 1 0 1.329206 5.689157 -1.337545 71 1 0 1.215625 5.665759 0.433622 72 1 0 3.478963 1.653420 2.443121 73 1 0 2.731726 0.088090 2.043505 74 1 0 0.340439 1.705242 3.111661 75 1 0 -0.841452 0.363840 3.127951 76 1 0 -3.477624 1.651502 -2.443559 77 1 0 -2.730904 0.086147 -2.043028 78 1 0 2.111606 -3.618606 1.631065 79 1 0 3.263156 -3.094206 2.876711 80 1 0 4.947449 -0.217005 -2.988489 81 1 0 3.219763 -0.656374 -2.901822 82 1 0 7.723023 -2.921680 1.411144 83 1 0 8.179661 -2.137095 -0.123156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245005 0.0644078 0.0495728 Leave Link 202 at Mon Jul 4 19:02:12 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1011197616 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978160342 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9033037274 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 19:02:12 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0849884160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 19:05:21 2016, MaxMem= 2147483648 cpu: 1446.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 19:05:21 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 0.000010 0.000018 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 19:05:24 2016, MaxMem= 2147483648 cpu: 25.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93227035230 DIIS: error= 8.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93227035230 IErMin= 1 ErrMin= 8.27D-05 ErrMax= 8.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-06 BMatP= 8.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=5.73D-04 OVMax= 9.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 E= -2369.93228474159 Delta-E= -0.000014389292 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93228474159 IErMin= 2 ErrMin= 2.93D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 8.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.101D+01 Coeff: -0.509D-02 0.101D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=4.40D-05 DE=-1.44D-05 OVMax= 1.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.20D-07 CP: 1.00D+00 9.94D-01 E= -2369.93228469842 Delta-E= 0.000000043176 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93228474159 IErMin= 2 ErrMin= 2.93D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02 0.679D+00 0.326D+00 Coeff: -0.425D-02 0.679D+00 0.326D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.97D-05 DE= 4.32D-08 OVMax= 1.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 9.97D-01 2.49D-01 E= -2369.93228474793 Delta-E= -0.000000049508 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228474793 IErMin= 4 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.304D+00 0.251D+00 0.447D+00 Coeff: -0.207D-02 0.304D+00 0.251D+00 0.447D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=1.38D-05 DE=-4.95D-08 OVMax= 3.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.79D-08 CP: 1.00D+00 9.97D-01 3.50D-01 3.69D-01 E= -2369.93228475405 Delta-E= -0.000000006121 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228475405 IErMin= 5 ErrMin= 8.43D-07 ErrMax= 8.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 5.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-03 0.105D+00 0.131D+00 0.335D+00 0.431D+00 Coeff: -0.760D-03 0.105D+00 0.131D+00 0.335D+00 0.431D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=4.22D-06 DE=-6.12D-09 OVMax= 1.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 9.97D-01 3.59D-01 4.54D-01 4.24D-01 E= -2369.93228475507 Delta-E= -0.000000001024 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228475507 IErMin= 6 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.205D-01 0.525D-01 0.175D+00 0.344D+00 0.408D+00 Coeff: -0.178D-03 0.205D-01 0.525D-01 0.175D+00 0.344D+00 0.408D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=2.21D-06 DE=-1.02D-09 OVMax= 9.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.37D-09 CP: 1.00D+00 9.97D-01 3.62D-01 4.85D-01 5.46D-01 CP: 3.48D-01 E= -2369.93228475538 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.93228475538 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.543D-03 0.215D-01 0.863D-01 0.200D+00 0.308D+00 Coeff-Com: 0.383D+00 Coeff: -0.279D-04 0.543D-03 0.215D-01 0.863D-01 0.200D+00 0.308D+00 Coeff: 0.383D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=6.52D-07 DE=-3.06D-10 OVMax= 2.77D-06 SCF Done: E(RB97D) = -2369.93228476 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0032 KE= 2.362484943997D+03 PE=-1.603934233719D+04 EE= 6.067021804708D+03 Leave Link 502 at Mon Jul 4 19:07:55 2016, MaxMem= 2147483648 cpu: 1190.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 19:07:56 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 19:07:56 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 19:08:35 2016, MaxMem= 2147483648 cpu: 307.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 6.12402969D-04 8.53751819D-01-7.03807867D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009106 -0.000011305 0.000001675 2 15 -0.000014034 0.000005377 0.000010501 3 6 -0.000001468 0.000009368 0.000000139 4 6 -0.000001084 -0.000001971 -0.000003887 5 6 -0.000000104 -0.000001263 -0.000004684 6 1 0.000001843 0.000001245 -0.000002791 7 6 0.000003607 0.000002594 -0.000006989 8 6 -0.000001133 -0.000000969 -0.000004871 9 1 -0.000001039 -0.000001725 -0.000005775 10 6 0.000000509 0.000002153 -0.000002589 11 6 0.000001891 -0.000001252 -0.000000891 12 1 0.000000590 0.000000065 -0.000001216 13 6 -0.000000022 0.000001706 -0.000004608 14 1 -0.000000657 -0.000002436 -0.000006400 15 6 -0.000001990 -0.000001525 0.000000189 16 1 -0.000002558 -0.000001044 -0.000003477 17 6 0.000004192 -0.000003440 -0.000000016 18 6 -0.000000396 -0.000003300 -0.000004879 19 6 0.000001714 0.000005338 0.000002000 20 1 0.000002029 -0.000001049 -0.000001428 21 6 -0.000004560 -0.000004687 -0.000006118 22 6 -0.000001434 -0.000004210 0.000007525 23 1 -0.000002267 0.000000458 -0.000002831 24 6 0.000000210 0.000010875 -0.000005335 25 6 -0.000000012 0.000001169 -0.000003587 26 1 0.000001472 0.000000336 -0.000003681 27 6 -0.000001918 -0.000001908 -0.000003182 28 1 0.000000639 0.000000136 -0.000000898 29 6 -0.000000805 -0.000002885 -0.000001175 30 1 -0.000000744 0.000002153 0.000000598 31 6 0.000001987 0.000001505 -0.000001123 32 6 -0.000005875 0.000003843 -0.000002259 33 6 0.000004358 -0.000002545 0.000003837 34 1 -0.000002214 0.000002131 0.000002969 35 6 -0.000005922 0.000002443 0.000008818 36 6 -0.000004468 0.000002943 0.000000791 37 1 0.000001226 0.000000344 0.000006658 38 6 0.000004962 -0.000001369 0.000002479 39 6 -0.000003501 0.000004795 0.000003080 40 1 -0.000000476 -0.000001835 0.000001053 41 6 0.000000221 0.000004007 0.000004939 42 1 0.000000196 -0.000001268 0.000005803 43 6 -0.000000048 0.000001024 0.000002626 44 1 0.000001339 -0.000000701 0.000003281 45 6 0.000005993 -0.000003261 -0.000008803 46 6 0.000000558 -0.000002303 0.000007886 47 6 -0.000002729 0.000001904 -0.000002146 48 1 -0.000001376 -0.000000291 0.000001675 49 6 0.000003388 -0.000001959 0.000005945 50 6 -0.000000638 -0.000005735 -0.000003134 51 1 0.000002744 0.000000820 0.000002457 52 6 0.000002168 0.000007627 0.000003668 53 6 0.000000645 0.000000004 0.000000563 54 1 -0.000002161 0.000002142 0.000003247 55 6 0.000002562 -0.000000305 0.000003563 56 1 -0.000000922 0.000000638 -0.000000185 57 6 0.000001468 -0.000005791 0.000002696 58 1 0.000000965 0.000001745 -0.000001947 59 14 0.000017108 -0.000005225 -0.000006449 60 1 0.000000746 0.000000724 0.000000922 61 1 -0.000000434 0.000000456 0.000001215 62 1 0.000001316 -0.000000044 0.000004588 63 1 0.000002997 0.000000400 0.000003658 64 1 -0.000001256 -0.000000472 0.000003936 65 1 -0.000000883 -0.000001171 0.000005086 66 1 -0.000000243 -0.000001217 0.000002618 67 1 -0.000001712 0.000000067 0.000002057 68 1 -0.000001098 -0.000001016 -0.000000709 69 1 -0.000003408 0.000001702 0.000000905 70 1 -0.000000527 0.000000343 -0.000001167 71 1 0.000000788 0.000000616 -0.000000203 72 1 0.000002241 -0.000000399 -0.000001778 73 1 0.000002596 0.000000553 -0.000001273 74 1 0.000001205 -0.000000867 0.000000932 75 1 0.000002772 0.000002084 0.000000591 76 1 -0.000001971 0.000000009 0.000001935 77 1 -0.000001372 0.000001319 0.000000770 78 1 0.000001867 -0.000000476 -0.000001940 79 1 0.000002237 -0.000000876 -0.000001225 80 1 -0.000001599 -0.000001656 -0.000003472 81 1 -0.000001831 0.000000752 -0.000002827 82 1 0.000001272 -0.000002078 -0.000003861 83 1 0.000001371 -0.000002083 -0.000004065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017108 RMS 0.000003494 Leave Link 716 at Mon Jul 4 19:08:35 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024548 RMS 0.000002467 Search for a local minimum. Step number 54 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24666D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.56D-07 DEPred=-1.24D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.18D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 -1 ITU= 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00010 0.00014 0.00048 0.00153 0.00264 Eigenvalues --- 0.00382 0.00467 0.00479 0.00499 0.00506 Eigenvalues --- 0.00518 0.00524 0.00831 0.01151 0.01247 Eigenvalues --- 0.01255 0.01294 0.01308 0.01329 0.01352 Eigenvalues --- 0.01384 0.01412 0.01433 0.01454 0.01466 Eigenvalues --- 0.01492 0.01506 0.01602 0.01619 0.01723 Eigenvalues --- 0.01847 0.01944 0.01949 0.01977 0.02006 Eigenvalues --- 0.02033 0.02037 0.02038 0.02042 0.02049 Eigenvalues --- 0.02053 0.02057 0.02069 0.02084 0.02146 Eigenvalues --- 0.02172 0.02263 0.02299 0.02774 0.02884 Eigenvalues --- 0.03039 0.03612 0.03822 0.06144 0.06899 Eigenvalues --- 0.06955 0.06993 0.07012 0.07023 0.07026 Eigenvalues --- 0.07047 0.07057 0.07062 0.07073 0.07083 Eigenvalues --- 0.07090 0.07093 0.07099 0.07100 0.07117 Eigenvalues --- 0.07122 0.07133 0.07147 0.07150 0.07156 Eigenvalues --- 0.07175 0.07235 0.07551 0.13378 0.14812 Eigenvalues --- 0.15344 0.15709 0.15740 0.15800 0.15960 Eigenvalues --- 0.15974 0.15981 0.15983 0.15989 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16010 Eigenvalues --- 0.16014 0.16024 0.16029 0.16039 0.16048 Eigenvalues --- 0.16074 0.16088 0.16108 0.16155 0.16201 Eigenvalues --- 0.16277 0.16405 0.17335 0.18346 0.19532 Eigenvalues --- 0.20410 0.20600 0.21442 0.22163 0.23156 Eigenvalues --- 0.23441 0.23470 0.23478 0.23486 0.23502 Eigenvalues --- 0.23527 0.23799 0.23855 0.23997 0.24127 Eigenvalues --- 0.24209 0.24692 0.24812 0.24861 0.24880 Eigenvalues --- 0.24957 0.24993 0.25001 0.25018 0.25053 Eigenvalues --- 0.25092 0.25274 0.25772 0.28074 0.28277 Eigenvalues --- 0.28873 0.29199 0.29924 0.30071 0.30129 Eigenvalues --- 0.30251 0.30293 0.30349 0.30364 0.30397 Eigenvalues --- 0.30497 0.30835 0.31036 0.31246 0.32955 Eigenvalues --- 0.33189 0.33224 0.33254 0.33301 0.33307 Eigenvalues --- 0.33311 0.33347 0.33352 0.33369 0.33399 Eigenvalues --- 0.33414 0.33420 0.33422 0.33426 0.33437 Eigenvalues --- 0.33454 0.33457 0.33468 0.33472 0.33498 Eigenvalues --- 0.33501 0.33503 0.33523 0.33545 0.33566 Eigenvalues --- 0.33595 0.33602 0.33620 0.33645 0.33736 Eigenvalues --- 0.33906 0.33918 0.34026 0.34049 0.34463 Eigenvalues --- 0.34491 0.34532 0.34541 0.34554 0.34641 Eigenvalues --- 0.34733 0.35177 0.35578 0.35636 0.37360 Eigenvalues --- 0.38068 0.39383 0.40542 0.40962 0.41459 Eigenvalues --- 0.41639 0.42389 0.42891 0.43116 0.43756 Eigenvalues --- 0.44173 0.44355 0.44467 0.44560 0.44751 Eigenvalues --- 0.44856 0.45076 0.45177 0.45256 0.45515 Eigenvalues --- 0.45891 0.46329 0.47884 0.52777 0.63522 Eigenvalues --- 0.67085 0.80357 2.85382 Eigenvalue 1 is 9.92D-05 Eigenvector: D134 D131 D136 D135 D133 1 0.41300 0.41046 0.40196 0.40117 0.39942 D132 D50 D47 D51 D52 1 0.39863 -0.04293 -0.04274 -0.04183 -0.04177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.74205979D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.53D-07 SmlDif= 1.00D-05 RMS Error= 0.1027049007D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.86145 0.10030 0.35383 -1.28041 0.96483 Iteration 1 RMS(Cart)= 0.00059895 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 4.43D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46569 -0.00000 0.00000 -0.00002 -0.00002 3.46568 R2 3.46476 0.00000 0.00000 -0.00000 -0.00000 3.46476 R3 4.17123 0.00001 -0.00002 0.00001 -0.00001 4.17121 R4 3.46582 -0.00000 -0.00000 -0.00002 -0.00002 3.46580 R5 3.46497 -0.00000 -0.00000 -0.00002 -0.00002 3.46495 R6 4.17198 -0.00001 0.00002 -0.00005 -0.00003 4.17195 R7 2.68411 0.00000 0.00001 0.00001 0.00002 2.68413 R8 2.68823 0.00000 -0.00002 -0.00000 -0.00002 2.68821 R9 2.64676 -0.00000 -0.00002 0.00000 -0.00001 2.64675 R10 2.85876 -0.00000 0.00000 0.00001 0.00001 2.85877 R11 2.06094 -0.00000 0.00000 -0.00000 -0.00000 2.06094 R12 2.64077 -0.00000 0.00001 -0.00000 0.00001 2.64078 R13 2.64076 -0.00000 -0.00002 -0.00000 -0.00002 2.64074 R14 2.85594 0.00000 -0.00000 0.00001 0.00000 2.85594 R15 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R16 2.64467 0.00000 0.00001 0.00000 0.00001 2.64469 R17 2.86158 -0.00000 0.00000 -0.00000 0.00000 2.86158 R18 2.07441 -0.00000 -0.00000 -0.00000 -0.00000 2.07440 R19 2.07560 0.00000 -0.00000 0.00000 0.00000 2.07560 R20 2.07368 -0.00000 -0.00000 0.00000 -0.00000 2.07368 R21 2.08023 0.00000 -0.00001 0.00000 -0.00000 2.08022 R22 2.07477 -0.00000 0.00001 0.00000 0.00001 2.07478 R23 2.07399 -0.00000 -0.00001 -0.00000 -0.00001 2.07398 R24 2.07576 -0.00000 -0.00000 0.00001 0.00000 2.07576 R25 2.07253 -0.00000 -0.00000 0.00000 -0.00000 2.07253 R26 2.07692 -0.00000 0.00000 -0.00000 0.00000 2.07692 R27 2.68311 0.00000 -0.00000 0.00001 0.00000 2.68312 R28 2.68103 0.00000 -0.00000 0.00002 0.00001 2.68104 R29 2.64407 -0.00000 -0.00001 0.00001 0.00000 2.64407 R30 2.85742 -0.00000 0.00000 -0.00000 -0.00000 2.85741 R31 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R32 2.64145 -0.00001 0.00001 -0.00001 -0.00001 2.64144 R33 2.63789 0.00000 -0.00001 0.00001 0.00000 2.63789 R34 2.85441 -0.00000 -0.00000 0.00000 0.00000 2.85442 R35 2.05896 -0.00000 -0.00000 -0.00000 -0.00000 2.05896 R36 2.64159 -0.00000 0.00001 -0.00001 -0.00001 2.64158 R37 2.85402 0.00000 0.00001 -0.00000 0.00000 2.85402 R38 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 R39 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07297 R40 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06889 R41 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 R42 2.07311 0.00000 -0.00000 0.00001 0.00000 2.07311 R43 2.07782 -0.00000 -0.00000 0.00000 -0.00000 2.07782 R44 2.06917 -0.00000 -0.00000 -0.00000 -0.00000 2.06917 R45 2.07194 -0.00000 -0.00000 0.00000 -0.00000 2.07194 R46 2.07807 0.00000 -0.00000 0.00000 0.00000 2.07808 R47 2.68416 -0.00000 0.00001 -0.00001 0.00000 2.68416 R48 2.68823 -0.00000 -0.00002 0.00000 -0.00002 2.68821 R49 2.64671 0.00000 -0.00002 0.00001 -0.00001 2.64670 R50 2.85871 0.00000 -0.00000 0.00001 0.00001 2.85872 R51 2.06094 -0.00000 0.00000 -0.00000 0.00000 2.06094 R52 2.64080 -0.00000 0.00002 -0.00001 0.00001 2.64081 R53 2.64070 0.00000 -0.00002 0.00001 -0.00001 2.64069 R54 2.85594 0.00000 0.00000 0.00000 0.00000 2.85594 R55 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R56 2.64473 -0.00000 0.00001 -0.00001 0.00001 2.64473 R57 2.86159 -0.00000 -0.00000 -0.00000 -0.00000 2.86159 R58 2.07445 -0.00000 -0.00000 -0.00001 -0.00001 2.07444 R59 2.07559 0.00000 -0.00000 0.00000 0.00000 2.07559 R60 2.07367 0.00000 -0.00000 0.00000 0.00000 2.07367 R61 2.08022 0.00000 -0.00000 0.00001 0.00000 2.08022 R62 2.07479 -0.00000 0.00001 0.00000 0.00001 2.07480 R63 2.07398 -0.00000 -0.00001 -0.00000 -0.00001 2.07397 R64 2.07576 -0.00000 -0.00000 0.00000 0.00000 2.07576 R65 2.07253 -0.00000 -0.00000 0.00000 -0.00000 2.07253 R66 2.07692 -0.00000 -0.00000 -0.00000 -0.00000 2.07692 R67 2.68313 0.00000 -0.00001 0.00001 0.00000 2.68313 R68 2.68105 -0.00000 -0.00001 0.00001 -0.00000 2.68105 R69 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R70 2.85743 -0.00000 0.00000 -0.00001 -0.00001 2.85743 R71 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R72 2.64145 -0.00001 0.00001 -0.00001 -0.00001 2.64144 R73 2.63788 0.00000 -0.00000 0.00001 0.00000 2.63788 R74 2.85441 0.00000 0.00000 0.00000 0.00000 2.85442 R75 2.05896 -0.00000 0.00000 -0.00000 -0.00000 2.05896 R76 2.64160 -0.00000 0.00000 -0.00001 -0.00001 2.64159 R77 2.85402 0.00000 0.00000 0.00000 0.00000 2.85402 R78 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 R79 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 R80 2.06891 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R81 2.07782 -0.00000 -0.00000 0.00000 -0.00000 2.07782 R82 2.07310 0.00000 -0.00000 0.00001 0.00000 2.07310 R83 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 R84 2.06921 -0.00000 0.00000 -0.00001 -0.00000 2.06920 R85 2.07194 -0.00000 -0.00000 0.00000 -0.00000 2.07194 R86 2.07808 -0.00000 -0.00000 0.00000 0.00000 2.07808 A1 1.89056 -0.00001 0.00003 -0.00003 -0.00000 1.89056 A2 2.02950 0.00001 -0.00005 0.00005 0.00001 2.02951 A3 2.23681 0.00000 0.00003 -0.00000 0.00003 2.23684 A4 1.89023 -0.00001 0.00001 0.00002 0.00003 1.89026 A5 2.03006 -0.00001 0.00000 -0.00007 -0.00007 2.02999 A6 2.23550 0.00002 -0.00007 0.00016 0.00009 2.23558 A7 2.16632 -0.00001 -0.00000 -0.00001 -0.00001 2.16631 A8 2.03578 0.00001 -0.00000 0.00001 0.00001 2.03579 A9 2.08075 -0.00000 0.00000 0.00000 0.00000 2.08075 A10 2.07693 0.00000 -0.00000 0.00000 0.00000 2.07693 A11 2.15924 -0.00000 -0.00001 0.00000 -0.00000 2.15923 A12 2.04673 -0.00000 0.00001 -0.00001 0.00000 2.04674 A13 2.06796 0.00000 -0.00001 0.00000 -0.00000 2.06795 A14 2.13788 -0.00000 0.00000 -0.00001 -0.00001 2.13787 A15 2.07722 0.00000 0.00000 0.00001 0.00001 2.07723 A16 2.05610 0.00000 -0.00000 0.00001 0.00000 2.05610 A17 2.11211 0.00000 -0.00003 -0.00000 -0.00003 2.11207 A18 2.11485 -0.00000 0.00004 -0.00001 0.00003 2.11488 A19 2.08177 -0.00000 -0.00000 -0.00001 -0.00001 2.08176 A20 2.13135 0.00000 0.00000 0.00000 0.00000 2.13135 A21 2.07006 0.00000 0.00000 0.00001 0.00001 2.07007 A22 2.08329 -0.00000 -0.00000 -0.00000 -0.00001 2.08329 A23 2.13864 0.00000 -0.00000 0.00000 0.00000 2.13864 A24 2.06120 -0.00000 0.00001 0.00000 0.00001 2.06120 A25 1.94810 -0.00000 0.00000 -0.00000 0.00000 1.94810 A26 1.94692 0.00000 -0.00000 0.00001 0.00001 1.94692 A27 1.92448 -0.00000 -0.00000 -0.00001 -0.00001 1.92447 A28 1.85834 0.00000 -0.00000 0.00001 0.00000 1.85834 A29 1.89970 0.00000 -0.00000 0.00000 -0.00000 1.89970 A30 1.88375 -0.00000 0.00000 -0.00001 -0.00000 1.88375 A31 1.93425 0.00000 -0.00000 0.00001 0.00001 1.93426 A32 1.94023 0.00000 -0.00001 0.00000 -0.00000 1.94023 A33 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94113 A34 1.87357 -0.00000 -0.00004 -0.00001 -0.00006 1.87351 A35 1.87685 -0.00000 0.00004 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D174 2.96094 0.00000 0.00010 -0.00022 -0.00012 2.96082 D175 0.85169 0.00000 0.00010 -0.00023 -0.00013 0.85156 D176 1.89254 -0.00000 0.00012 -0.00025 -0.00014 1.89240 D177 -0.20051 0.00000 0.00011 -0.00023 -0.00013 -0.20064 D178 -2.30977 0.00000 0.00011 -0.00024 -0.00013 -2.30990 D179 0.01318 -0.00000 0.00000 -0.00002 -0.00001 0.01317 D180 -3.10785 -0.00000 -0.00002 0.00000 -0.00001 -3.10786 D181 -3.12572 -0.00000 0.00000 -0.00001 -0.00000 -3.12572 D182 0.03644 -0.00000 -0.00002 0.00001 -0.00001 0.03643 D183 0.99072 0.00000 -0.00005 -0.00005 -0.00010 0.99062 D184 3.09164 -0.00000 -0.00004 -0.00007 -0.00011 3.09153 D185 -1.08083 -0.00000 -0.00004 -0.00007 -0.00011 -1.08094 D186 -2.17202 0.00000 -0.00003 -0.00007 -0.00010 -2.17212 D187 -0.07110 -0.00000 -0.00001 -0.00009 -0.00010 -0.07120 D188 2.03962 -0.00000 -0.00002 -0.00009 -0.00011 2.03951 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004432 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-1.925081D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 19:08:37 2016, MaxMem= 2147483648 cpu: 16.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.11D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660729 -0.896452 -0.519136 2 15 0 -1.660838 -0.897613 0.520530 3 6 0 3.354042 -1.525372 -0.202037 4 6 0 3.707946 -2.335212 0.909895 5 6 0 5.042074 -2.733214 1.062770 6 1 0 5.306660 -3.345198 1.925834 7 6 0 6.044749 -2.358963 0.164206 8 6 0 5.682190 -1.553578 -0.918702 9 1 0 6.446724 -1.242510 -1.631531 10 6 0 4.362940 -1.134849 -1.125745 11 6 0 2.726969 -2.775635 1.973973 12 1 0 2.030751 -1.969906 2.240583 13 6 0 7.469261 -2.829545 0.346792 14 1 0 7.615907 -3.819983 -0.110707 15 6 0 4.071770 -0.263801 -2.329718 16 1 0 3.806679 0.759773 -2.032059 17 6 0 1.698540 0.934140 -0.423630 18 6 0 2.457917 1.636321 0.549122 19 6 0 2.471895 3.034944 0.512159 20 1 0 3.053766 3.568173 1.265432 21 6 0 1.759242 3.766065 -0.442518 22 6 0 1.015714 3.058051 -1.388275 23 1 0 0.444829 3.605589 -2.137555 24 6 0 0.976013 1.660847 -1.404800 25 6 0 3.264018 0.950396 1.628977 26 1 0 4.217418 0.572023 1.237706 27 6 0 1.779613 5.276334 -0.426497 28 1 0 2.806608 5.658144 -0.343866 29 6 0 0.182850 0.970221 -2.488718 30 1 0 -0.560598 0.289540 -2.061062 31 6 0 -3.354302 -1.525892 0.202601 32 6 0 -3.708161 -2.336133 -0.909075 33 6 0 -5.042500 -2.733076 -1.062657 34 1 0 -5.307005 -3.345320 -1.925560 35 6 0 -6.045487 -2.357483 -0.164973 36 6 0 -5.682951 -1.551912 0.917771 37 1 0 -6.447688 -1.239879 1.629959 38 6 0 -4.363477 -1.134137 1.125481 39 6 0 -2.726780 -2.777932 -1.972173 40 1 0 -2.030620 -1.972404 -2.239630 41 6 0 -7.470273 -2.826920 -0.348363 42 1 0 -7.617494 -3.818094 0.107353 43 6 0 -4.072555 -0.262633 2.329189 44 1 0 -3.807367 0.760813 2.031163 45 6 0 -1.698252 0.933034 0.424014 46 6 0 -2.457435 1.635003 -0.549054 47 6 0 -2.471314 3.033641 -0.512530 48 1 0 -3.053005 3.566670 -1.266084 49 6 0 -1.758751 3.765014 0.442018 50 6 0 -1.015324 3.057241 1.388024 51 1 0 -0.444416 3.604970 2.137147 52 6 0 -0.975709 1.660035 1.404961 53 6 0 -3.263329 0.948871 -1.628944 54 1 0 -4.216999 0.570939 -1.237914 55 6 0 -1.779143 5.275279 0.425610 56 1 0 -1.216516 5.664575 -0.435133 57 6 0 -0.182501 0.969725 2.489048 58 1 0 0.560901 0.288884 2.061521 59 14 0 0.000353 -2.255215 -0.000349 60 1 0 -1.327781 5.688324 1.336193 61 1 0 -2.806247 5.657069 0.344194 62 1 0 -4.948181 -0.215960 2.987920 63 1 0 -3.220437 -0.655180 2.901663 64 1 0 -7.724744 -2.915059 -1.412760 65 1 0 -8.180011 -2.136495 0.125013 66 1 0 -2.111322 -3.620116 -1.628187 67 1 0 -3.262599 -3.097580 -2.874878 68 1 0 -0.340249 1.705540 -3.111468 69 1 0 0.841755 0.364228 -3.127382 70 1 0 1.329383 5.689138 -1.337751 71 1 0 1.215871 5.665849 0.433419 72 1 0 3.479051 1.653521 2.443054 73 1 0 2.731696 0.088215 2.043574 74 1 0 0.340680 1.705224 3.111518 75 1 0 -0.841349 0.363947 3.127978 76 1 0 -3.477817 1.651731 -2.443395 77 1 0 -2.731087 0.086358 -2.042967 78 1 0 2.111556 -3.618421 1.631376 79 1 0 3.263200 -3.093960 2.876907 80 1 0 4.947214 -0.217434 -2.988712 81 1 0 3.219483 -0.656583 -2.901784 82 1 0 7.723672 -2.919685 1.411028 83 1 0 8.179413 -2.138715 -0.125386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244961 0.0644090 0.0495732 Leave Link 202 at Mon Jul 4 19:08:37 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1029184042 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978150195 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9051033847 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 19:08:37 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0850065712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1070 1084 1085 1091 1097 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 19:11:25 2016, MaxMem= 2147483648 cpu: 1292.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 19:11:26 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000003 0.000003 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 19:11:29 2016, MaxMem= 2147483648 cpu: 25.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93228246347 DIIS: error= 3.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93228246347 IErMin= 1 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.64D-04 OVMax= 3.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 E= -2369.93228474832 Delta-E= -0.000002284847 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93228474832 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.100D+01 Coeff: -0.490D-02 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.59D-05 DE=-2.28D-06 OVMax= 3.23D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 9.95D-01 E= -2369.93228474046 Delta-E= 0.000000007856 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93228474832 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-09 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.693D+00 0.311D+00 Coeff: -0.432D-02 0.693D+00 0.311D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.86D-08 MaxDP=9.05D-06 DE= 7.86D-09 OVMax= 2.94D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 9.97D-01 3.17D-01 E= -2369.93228474959 Delta-E= -0.000000009125 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228474959 IErMin= 4 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.317D+00 0.229D+00 0.456D+00 Coeff: -0.211D-02 0.317D+00 0.229D+00 0.456D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=5.51D-06 DE=-9.12D-09 OVMax= 1.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 9.98D-01 3.53D-01 3.78D-01 E= -2369.93228475034 Delta-E= -0.000000000756 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228475034 IErMin= 5 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 8.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-03 0.971D-01 0.110D+00 0.354D+00 0.439D+00 Coeff: -0.693D-03 0.971D-01 0.110D+00 0.354D+00 0.439D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.30D-06 DE=-7.56D-10 OVMax= 5.57D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 9.97D-01 3.54D-01 5.31D-01 4.74D-01 E= -2369.93228475043 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228475043 IErMin= 6 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.164D-01 0.436D-01 0.189D+00 0.334D+00 0.417D+00 Coeff: -0.151D-03 0.164D-01 0.436D-01 0.189D+00 0.334D+00 0.417D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=6.81D-07 DE=-8.91D-11 OVMax= 2.17D-06 SCF Done: E(RB97D) = -2369.93228475 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0032 KE= 2.362485031055D+03 PE=-1.603934614032D+04 EE= 6.067023721125D+03 Leave Link 502 at Mon Jul 4 19:13:39 2016, MaxMem= 2147483648 cpu: 1024.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 19:13:40 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 19:13:40 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 19:14:18 2016, MaxMem= 2147483648 cpu: 305.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 6.64534922D-04 8.53603175D-01-7.58737433D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000008797 -0.000009510 0.000003780 2 15 -0.000010833 0.000002079 0.000010561 3 6 -0.000001853 0.000007537 0.000000037 4 6 -0.000001761 -0.000004846 -0.000004233 5 6 0.000001888 -0.000000143 -0.000005163 6 1 0.000001482 0.000000482 -0.000003136 7 6 0.000002328 0.000000880 -0.000003733 8 6 -0.000001847 -0.000000964 -0.000006127 9 1 -0.000000938 -0.000001231 -0.000005113 10 6 0.000001911 0.000001063 -0.000001651 11 6 0.000000701 -0.000000724 -0.000000442 12 1 0.000001399 0.000000144 -0.000001378 13 6 0.000000476 0.000001195 -0.000005201 14 1 0.000000099 -0.000001395 -0.000005622 15 6 -0.000002478 -0.000000469 -0.000001354 16 1 -0.000001964 -0.000000698 -0.000003240 17 6 0.000004820 0.000000345 0.000001763 18 6 -0.000000491 -0.000003180 -0.000003751 19 6 0.000001684 0.000003672 0.000000460 20 1 0.000001596 -0.000000618 -0.000001677 21 6 -0.000002283 -0.000002777 -0.000004311 22 6 -0.000001290 -0.000002228 0.000004275 23 1 -0.000001855 0.000000014 -0.000002105 24 6 -0.000000799 0.000006802 -0.000005576 25 6 -0.000000490 0.000001032 -0.000003301 26 1 0.000001351 0.000000323 -0.000003846 27 6 -0.000001581 -0.000001486 -0.000002363 28 1 0.000000500 0.000000083 -0.000001285 29 6 -0.000001990 -0.000002953 -0.000000484 30 1 -0.000000548 0.000000906 0.000000139 31 6 0.000001293 0.000003125 -0.000001979 32 6 -0.000003340 0.000001704 0.000001514 33 6 0.000001067 -0.000000983 0.000004179 34 1 -0.000001810 0.000001038 0.000002878 35 6 -0.000004351 -0.000000871 0.000005823 36 6 -0.000002019 0.000001927 0.000002810 37 1 0.000001268 0.000000301 0.000005353 38 6 0.000002791 0.000000520 0.000002802 39 6 -0.000002390 0.000002463 0.000002167 40 1 -0.000001060 -0.000001514 0.000001530 41 6 -0.000000498 0.000001835 0.000005030 42 1 -0.000000485 0.000000698 0.000005195 43 6 0.000001009 0.000000449 0.000002629 44 1 0.000001598 -0.000000762 0.000003069 45 6 0.000003347 -0.000002232 -0.000006038 46 6 0.000000625 -0.000001810 0.000005313 47 6 -0.000001508 0.000000859 -0.000001210 48 1 -0.000001455 0.000000094 0.000001777 49 6 0.000002299 -0.000001406 0.000003352 50 6 -0.000000120 -0.000002619 -0.000001730 51 1 0.000002071 0.000000439 0.000001779 52 6 0.000001397 0.000005854 0.000002939 53 6 -0.000001840 -0.000000294 0.000001636 54 1 -0.000001264 0.000001508 0.000002691 55 6 0.000001500 -0.000000463 0.000003140 56 1 -0.000000930 0.000000783 0.000000466 57 6 0.000002053 -0.000003639 0.000000749 58 1 0.000001354 0.000001573 -0.000002209 59 14 0.000017502 -0.000002775 -0.000005942 60 1 0.000000847 0.000000570 0.000000849 61 1 -0.000000486 0.000000164 0.000001578 62 1 0.000001674 0.000000113 0.000004029 63 1 0.000002484 0.000000285 0.000002980 64 1 -0.000000741 0.000000700 0.000004984 65 1 -0.000000020 0.000000714 0.000005695 66 1 -0.000000589 -0.000000328 0.000002252 67 1 -0.000001853 -0.000000035 0.000002026 68 1 -0.000001700 -0.000001053 -0.000000157 69 1 -0.000002996 0.000000880 0.000000448 70 1 -0.000000608 0.000000373 -0.000001029 71 1 0.000000712 0.000000337 -0.000000801 72 1 0.000002088 -0.000000666 -0.000002145 73 1 0.000001946 0.000000309 -0.000001443 74 1 0.000001607 -0.000000493 0.000000327 75 1 0.000002509 0.000001347 0.000000776 76 1 -0.000001806 0.000000114 0.000002091 77 1 -0.000000817 0.000002119 0.000001235 78 1 0.000001356 0.000000391 -0.000001524 79 1 0.000002304 -0.000000943 -0.000001508 80 1 -0.000001894 -0.000001328 -0.000003535 81 1 -0.000001914 0.000000168 -0.000002878 82 1 0.000000850 -0.000001424 -0.000004687 83 1 0.000000507 -0.000001448 -0.000005200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017502 RMS 0.000002938 Leave Link 716 at Mon Jul 4 19:14:18 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016456 RMS 0.000001794 Search for a local minimum. Step number 55 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17944D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 4.95D-09 DEPred=-1.93D-08 R=-2.57D-01 Trust test=-2.57D-01 RLast= 7.87D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00011 0.00016 0.00048 0.00170 0.00266 Eigenvalues --- 0.00331 0.00466 0.00473 0.00501 0.00508 Eigenvalues --- 0.00517 0.00525 0.00871 0.01121 0.01249 Eigenvalues --- 0.01251 0.01295 0.01309 0.01326 0.01349 Eigenvalues --- 0.01377 0.01409 0.01427 0.01456 0.01476 Eigenvalues --- 0.01490 0.01509 0.01604 0.01635 0.01724 Eigenvalues --- 0.01857 0.01944 0.01953 0.01977 0.01994 Eigenvalues --- 0.02030 0.02036 0.02038 0.02044 0.02048 Eigenvalues --- 0.02055 0.02057 0.02069 0.02083 0.02113 Eigenvalues --- 0.02188 0.02246 0.02308 0.02770 0.02965 Eigenvalues --- 0.03032 0.03728 0.03781 0.06139 0.06892 Eigenvalues --- 0.06956 0.06994 0.07012 0.07020 0.07025 Eigenvalues --- 0.07043 0.07057 0.07062 0.07071 0.07082 Eigenvalues --- 0.07090 0.07097 0.07098 0.07101 0.07120 Eigenvalues --- 0.07123 0.07130 0.07149 0.07150 0.07155 Eigenvalues --- 0.07174 0.07237 0.07516 0.13380 0.14702 Eigenvalues --- 0.15230 0.15708 0.15754 0.15806 0.15948 Eigenvalues --- 0.15966 0.15978 0.15985 0.15988 0.15991 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16009 0.16011 Eigenvalues --- 0.16013 0.16024 0.16028 0.16041 0.16054 Eigenvalues --- 0.16073 0.16084 0.16107 0.16156 0.16185 Eigenvalues --- 0.16285 0.16403 0.17265 0.18361 0.19363 Eigenvalues --- 0.20089 0.20466 0.21225 0.21806 0.22952 Eigenvalues --- 0.23364 0.23467 0.23474 0.23485 0.23492 Eigenvalues --- 0.23514 0.23792 0.23829 0.23975 0.24023 Eigenvalues --- 0.24216 0.24694 0.24753 0.24869 0.24907 Eigenvalues --- 0.24943 0.24982 0.24994 0.25016 0.25043 Eigenvalues --- 0.25146 0.25245 0.26387 0.27964 0.28113 Eigenvalues --- 0.28868 0.29101 0.29925 0.30067 0.30121 Eigenvalues --- 0.30244 0.30293 0.30358 0.30362 0.30396 Eigenvalues --- 0.30513 0.30833 0.31014 0.31267 0.32897 Eigenvalues --- 0.33186 0.33223 0.33254 0.33298 0.33303 Eigenvalues --- 0.33310 0.33350 0.33354 0.33370 0.33399 Eigenvalues --- 0.33415 0.33418 0.33420 0.33427 0.33439 Eigenvalues --- 0.33454 0.33459 0.33469 0.33471 0.33497 Eigenvalues --- 0.33499 0.33506 0.33523 0.33540 0.33554 Eigenvalues --- 0.33593 0.33601 0.33619 0.33641 0.33714 Eigenvalues --- 0.33894 0.33909 0.34032 0.34076 0.34463 Eigenvalues --- 0.34491 0.34532 0.34542 0.34554 0.34635 Eigenvalues --- 0.34733 0.35153 0.35571 0.35675 0.37403 Eigenvalues --- 0.38147 0.39418 0.40525 0.40840 0.41473 Eigenvalues --- 0.41638 0.42387 0.42857 0.43137 0.43740 Eigenvalues --- 0.44175 0.44351 0.44466 0.44594 0.44762 Eigenvalues --- 0.44855 0.45054 0.45180 0.45264 0.45516 Eigenvalues --- 0.45856 0.46323 0.47569 0.53028 0.63671 Eigenvalues --- 0.67184 0.80444 2.85976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.86780988D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.32D-07 SmlDif= 1.00D-05 RMS Error= 0.6447555437D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.38915 -0.23144 -0.23706 0.06021 0.01915 Iteration 1 RMS(Cart)= 0.00037913 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.51D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46568 0.00000 -0.00000 0.00001 0.00000 3.46568 R2 3.46476 0.00000 -0.00000 0.00001 0.00001 3.46477 R3 4.17121 0.00001 -0.00000 0.00005 0.00005 4.17127 R4 3.46580 -0.00000 -0.00000 -0.00001 -0.00001 3.46579 R5 3.46495 -0.00000 -0.00001 0.00000 -0.00001 3.46494 R6 4.17195 -0.00001 -0.00001 -0.00002 -0.00003 4.17192 R7 2.68413 0.00000 0.00001 0.00001 0.00002 2.68415 R8 2.68821 0.00000 -0.00001 0.00000 -0.00001 2.68820 R9 2.64675 -0.00000 -0.00001 -0.00001 -0.00002 2.64673 R10 2.85877 -0.00000 0.00000 -0.00001 -0.00000 2.85877 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-0.00000 0.00001 -0.00002 -0.00001 -0.00905 D158 -3.13894 -0.00000 0.00000 -0.00001 -0.00001 -3.13895 D159 1.37601 0.00000 0.00002 0.00000 0.00002 1.37603 D160 -2.80830 -0.00000 0.00002 -0.00001 0.00001 -2.80829 D161 -0.70170 -0.00000 0.00002 -0.00001 0.00001 -0.70169 D162 -1.76124 0.00000 0.00001 0.00001 0.00003 -1.76122 D163 0.33763 -0.00000 0.00002 0.00000 0.00002 0.33765 D164 2.44423 -0.00000 0.00001 0.00000 0.00002 2.44425 D165 -0.00370 -0.00000 0.00000 -0.00001 -0.00001 -0.00371 D166 3.11870 -0.00000 0.00000 -0.00002 -0.00001 3.11869 D167 -3.13351 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D168 -0.01111 -0.00000 -0.00000 -0.00000 -0.00001 -0.01112 D169 3.13239 0.00000 -0.00000 0.00001 0.00000 3.13240 D170 -0.00648 0.00000 -0.00000 0.00001 0.00001 -0.00648 D171 0.01016 0.00000 -0.00000 0.00001 0.00001 0.01017 D172 -3.12872 0.00000 -0.00000 0.00001 0.00001 -3.12871 D173 -1.22933 -0.00000 -0.00009 -0.00004 -0.00013 -1.22946 D174 2.96082 -0.00000 -0.00008 -0.00004 -0.00012 2.96070 D175 0.85156 0.00000 -0.00009 -0.00003 -0.00012 0.85144 D176 1.89240 -0.00000 -0.00009 -0.00004 -0.00013 1.89227 D177 -0.20064 -0.00000 -0.00008 -0.00004 -0.00012 -0.20076 D178 -2.30990 0.00000 -0.00009 -0.00004 -0.00012 -2.31002 D179 0.01317 -0.00000 -0.00000 0.00000 0.00000 0.01317 D180 -3.10786 0.00000 -0.00001 0.00003 0.00002 -3.10784 D181 -3.12572 0.00000 -0.00000 0.00001 0.00000 -3.12572 D182 0.03643 0.00000 -0.00001 0.00003 0.00002 0.03645 D183 0.99062 0.00000 -0.00004 0.00007 0.00003 0.99065 D184 3.09153 0.00000 -0.00004 0.00006 0.00002 3.09155 D185 -1.08094 -0.00000 -0.00004 0.00005 0.00001 -1.08093 D186 -2.17212 0.00000 -0.00003 0.00004 0.00001 -2.17210 D187 -0.07120 -0.00000 -0.00003 0.00004 0.00000 -0.07120 D188 2.03951 -0.00000 -0.00004 0.00003 -0.00001 2.03951 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004510 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-8.429635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 4 19:14:21 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.45D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660682 -0.896649 -0.519190 2 15 0 -1.660849 -0.897545 0.520501 3 6 0 3.354042 -1.525455 -0.202114 4 6 0 3.708004 -2.335322 0.909793 5 6 0 5.042171 -2.733138 1.062729 6 1 0 5.306791 -3.345125 1.925780 7 6 0 6.044843 -2.358695 0.164230 8 6 0 5.682228 -1.553329 -0.918661 9 1 0 6.446764 -1.242146 -1.631436 10 6 0 4.362925 -1.134765 -1.125762 11 6 0 2.727016 -2.775934 1.973780 12 1 0 2.030789 -1.970248 2.240504 13 6 0 7.469410 -2.829075 0.346918 14 1 0 7.615698 -3.820412 -0.108742 15 6 0 4.071733 -0.263694 -2.329712 16 1 0 3.806804 0.759914 -2.032014 17 6 0 1.698489 0.933949 -0.423674 18 6 0 2.457895 1.636121 0.549064 19 6 0 2.471918 3.034749 0.512082 20 1 0 3.053809 3.567963 1.265348 21 6 0 1.759274 3.765875 -0.442588 22 6 0 1.015688 3.057873 -1.388316 23 1 0 0.444787 3.605432 -2.137568 24 6 0 0.975942 1.660676 -1.404821 25 6 0 3.263974 0.950209 1.628946 26 1 0 4.217429 0.571924 1.237723 27 6 0 1.779695 5.276144 -0.426607 28 1 0 2.806704 5.657929 -0.344042 29 6 0 0.182717 0.970054 -2.488697 30 1 0 -0.560656 0.289311 -2.061010 31 6 0 -3.354315 -1.525801 0.202576 32 6 0 -3.708177 -2.335991 -0.909132 33 6 0 -5.042509 -2.732971 -1.062704 34 1 0 -5.307013 -3.345181 -1.925632 35 6 0 -6.045479 -2.357441 -0.164983 36 6 0 -5.682944 -1.551902 0.917790 37 1 0 -6.447684 -1.239926 1.630000 38 6 0 -4.363480 -1.134109 1.125496 39 6 0 -2.726824 -2.777725 -1.972288 40 1 0 -2.030562 -1.972246 -2.239608 41 6 0 -7.470267 -2.826883 -0.348369 42 1 0 -7.617399 -3.818204 0.107056 43 6 0 -4.072550 -0.262662 2.329241 44 1 0 -3.807431 0.760813 2.031254 45 6 0 -1.698258 0.933102 0.424057 46 6 0 -2.457448 1.635107 -0.548979 47 6 0 -2.471297 3.033747 -0.512423 48 1 0 -3.052993 3.566800 -1.265955 49 6 0 -1.758698 3.765082 0.442119 50 6 0 -1.015266 3.057274 1.388101 51 1 0 -0.444336 3.604985 2.137218 52 6 0 -0.975682 1.660072 1.405008 53 6 0 -3.263394 0.949033 -1.628863 54 1 0 -4.217073 0.571140 -1.237818 55 6 0 -1.779040 5.275348 0.425747 56 1 0 -1.216307 5.664652 -0.434923 57 6 0 -0.182489 0.969725 2.489085 58 1 0 0.560910 0.288884 2.061560 59 14 0 0.000238 -2.255307 -0.000221 60 1 0 -1.327754 5.688353 1.336388 61 1 0 -2.806122 5.657180 0.344238 62 1 0 -4.948151 -0.216073 2.988012 63 1 0 -3.220385 -0.655196 2.901652 64 1 0 -7.724848 -2.914708 -1.412767 65 1 0 -8.179984 -2.136629 0.125290 66 1 0 -2.111483 -3.620050 -1.628436 67 1 0 -3.262674 -3.097162 -2.875052 68 1 0 -0.340486 1.705371 -3.111361 69 1 0 0.841601 0.364138 -3.127460 70 1 0 1.329430 5.688935 -1.337852 71 1 0 1.216006 5.665707 0.433323 72 1 0 3.478903 1.653320 2.443064 73 1 0 2.731683 0.087975 2.043472 74 1 0 0.340704 1.705203 3.111568 75 1 0 -0.841356 0.363957 3.128004 76 1 0 -3.477872 1.651923 -2.443292 77 1 0 -2.731200 0.086511 -2.042920 78 1 0 2.111613 -3.618666 1.631031 79 1 0 3.263231 -3.094402 2.876673 80 1 0 4.947120 -0.217435 -2.988791 81 1 0 3.219338 -0.656364 -2.901692 82 1 0 7.724399 -2.917234 1.411188 83 1 0 8.179364 -2.139207 -0.126950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245000 0.0644084 0.0495735 Leave Link 202 at Mon Jul 4 19:14:21 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5240.1130087774 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1978163043 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.9151924731 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Mon Jul 4 19:14:21 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.23D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.36D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0849758661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1066 1080 1085 1091 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Jul 4 19:17:01 2016, MaxMem= 2147483648 cpu: 1253.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 4 19:17:01 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_plan_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 -0.000003 0.000001 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Jul 4 19:17:04 2016, MaxMem= 2147483648 cpu: 25.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.93228389526 DIIS: error= 1.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.93228389526 IErMin= 1 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=8.46D-07 MaxDP=1.42D-04 OVMax= 2.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.46D-07 CP: 1.00D+00 E= -2369.93228474965 Delta-E= -0.000000854387 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.93228474965 IErMin= 2 ErrMin= 6.40D-07 ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.100D+01 Coeff: -0.383D-02 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.15D-05 DE=-8.54D-07 OVMax= 4.19D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 9.92D-01 E= -2369.93228474220 Delta-E= 0.000000007451 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.93228474965 IErMin= 2 ErrMin= 6.40D-07 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-09 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.731D+00 0.274D+00 Coeff: -0.436D-02 0.731D+00 0.274D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=1.33D-05 DE= 7.45D-09 OVMax= 3.57D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 9.96D-01 2.54D-01 E= -2369.93228475062 Delta-E= -0.000000008417 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.93228475062 IErMin= 4 ErrMin= 5.22D-07 ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.343D+00 0.199D+00 0.460D+00 Coeff: -0.223D-02 0.343D+00 0.199D+00 0.460D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=4.63D-06 DE=-8.42D-09 OVMax= 1.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 9.97D-01 3.14D-01 4.15D-01 E= -2369.93228475102 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.93228475102 IErMin= 5 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-11 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-03 0.145D+00 0.106D+00 0.343D+00 0.408D+00 Coeff: -0.984D-03 0.145D+00 0.106D+00 0.343D+00 0.408D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.91D-06 DE=-4.07D-10 OVMax= 6.29D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.52D-09 CP: 1.00D+00 9.97D-01 3.16D-01 4.95D-01 3.19D-01 E= -2369.93228475114 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.93228475114 IErMin= 6 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 9.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.259D-01 0.323D-01 0.149D+00 0.318D+00 0.475D+00 Coeff: -0.207D-03 0.259D-01 0.323D-01 0.149D+00 0.318D+00 0.475D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=7.47D-07 DE=-1.20D-10 OVMax= 2.10D-06 SCF Done: E(RB97D) = -2369.93228475 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0032 KE= 2.362485017952D+03 PE=-1.603936622014D+04 EE= 6.067033724962D+03 Leave Link 502 at Mon Jul 4 19:19:13 2016, MaxMem= 2147483648 cpu: 1019.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Jul 4 19:19:15 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 4 19:19:15 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jul 4 19:19:53 2016, MaxMem= 2147483648 cpu: 304.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 6.25891495D-04 8.53629830D-01-6.36699822D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009007 -0.000006696 0.000004643 2 15 -0.000007691 0.000002333 0.000009703 3 6 -0.000002964 0.000005625 -0.000000213 4 6 -0.000002669 -0.000004276 -0.000004982 5 6 0.000004113 0.000001015 -0.000004212 6 1 0.000001163 -0.000000354 -0.000003296 7 6 -0.000000333 0.000001022 -0.000002295 8 6 -0.000001285 -0.000002514 -0.000006154 9 1 -0.000000458 -0.000000838 -0.000004781 10 6 0.000003353 -0.000000696 -0.000003528 11 6 0.000000037 -0.000001266 -0.000000032 12 1 0.000001773 0.000000225 -0.000001762 13 6 0.000000359 -0.000000139 -0.000005371 14 1 0.000000237 -0.000000542 -0.000005278 15 6 -0.000001573 0.000000472 -0.000002740 16 1 -0.000001751 -0.000001435 -0.000002065 17 6 0.000005431 0.000003020 -0.000000036 18 6 0.000000187 -0.000000814 -0.000003240 19 6 0.000000731 -0.000001145 -0.000001029 20 1 0.000001347 -0.000000081 -0.000001604 21 6 0.000001088 -0.000000305 0.000000364 22 6 -0.000002310 0.000000462 0.000000009 23 1 -0.000001699 -0.000000354 -0.000000783 24 6 -0.000001922 0.000000829 -0.000005385 25 6 0.000000100 0.000000500 -0.000001958 26 1 0.000001498 -0.000000285 -0.000003622 27 6 -0.000001095 -0.000000202 -0.000002508 28 1 0.000000422 -0.000000336 -0.000001362 29 6 -0.000002783 -0.000001542 0.000001155 30 1 -0.000000861 0.000000306 -0.000000240 31 6 0.000001097 0.000002556 -0.000005373 32 6 -0.000001903 -0.000001236 0.000005067 33 6 -0.000001633 0.000000933 0.000003219 34 1 -0.000001305 0.000000849 0.000003295 35 6 -0.000000387 0.000001106 0.000003344 36 6 0.000000351 -0.000000344 0.000005072 37 1 0.000000576 0.000000784 0.000005083 38 6 0.000000858 -0.000000735 0.000003959 39 6 -0.000001940 0.000000921 0.000002211 40 1 -0.000001864 0.000000024 0.000001365 41 6 -0.000000230 0.000001361 0.000004817 42 1 -0.000000394 0.000000976 0.000005265 43 6 0.000001616 0.000001519 0.000003314 44 1 0.000001181 -0.000000601 0.000002342 45 6 0.000000348 -0.000000365 -0.000006490 46 6 0.000000142 -0.000000773 0.000004224 47 6 -0.000000593 -0.000000737 0.000000974 48 1 -0.000001137 0.000000616 0.000001617 49 6 -0.000000422 0.000000027 -0.000000787 50 6 0.000001548 0.000000401 0.000000873 51 1 0.000001786 -0.000000280 0.000000951 52 6 0.000001750 0.000001666 0.000003745 53 6 -0.000002234 -0.000000102 0.000002457 54 1 -0.000000736 0.000000679 0.000002735 55 6 0.000001039 0.000000557 0.000002737 56 1 -0.000000618 0.000000294 0.000000770 57 6 0.000001845 -0.000001961 -0.000000018 58 1 0.000001600 0.000000336 -0.000000790 59 14 0.000014574 -0.000000182 -0.000005387 60 1 0.000001212 0.000000403 0.000001256 61 1 -0.000000449 -0.000000151 0.000001794 62 1 0.000001305 0.000000594 0.000003921 63 1 0.000002192 0.000000001 0.000002692 64 1 -0.000001242 0.000000600 0.000004810 65 1 -0.000000619 0.000000282 0.000006034 66 1 -0.000000968 0.000000569 0.000001744 67 1 -0.000002107 0.000000176 0.000001842 68 1 -0.000002104 -0.000000299 0.000000083 69 1 -0.000001743 0.000000705 -0.000000657 70 1 -0.000000988 0.000000087 -0.000001364 71 1 0.000000404 -0.000000260 -0.000000958 72 1 0.000002013 -0.000000801 -0.000001848 73 1 0.000001586 -0.000000040 -0.000001947 74 1 0.000002177 -0.000000347 0.000000077 75 1 0.000001962 0.000000769 0.000001123 76 1 -0.000001725 -0.000000030 0.000002061 77 1 -0.000001064 0.000000978 0.000002106 78 1 0.000001454 0.000000672 -0.000001662 79 1 0.000002566 -0.000000772 -0.000001390 80 1 -0.000001344 -0.000000918 -0.000003913 81 1 -0.000002349 -0.000000155 -0.000002993 82 1 0.000001053 -0.000001016 -0.000004901 83 1 0.000000427 -0.000001323 -0.000005900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014574 RMS 0.000002605 Leave Link 716 at Mon Jul 4 19:19:53 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013444 RMS 0.000001389 Search for a local minimum. Step number 56 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13891D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 12 11 14 13 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -7.10D-10 DEPred=-8.43D-09 R= 8.43D-02 Trust test= 8.43D-02 RLast= 5.23D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 -1 1 -1 0 1 -1 1 1 0 1 1 1 1 -1 1 1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 0 -1 0 Eigenvalues --- 0.00012 0.00018 0.00049 0.00167 0.00251 Eigenvalues --- 0.00268 0.00461 0.00468 0.00501 0.00508 Eigenvalues --- 0.00517 0.00527 0.00867 0.01032 0.01238 Eigenvalues --- 0.01249 0.01294 0.01307 0.01321 0.01340 Eigenvalues --- 0.01364 0.01402 0.01428 0.01458 0.01476 Eigenvalues --- 0.01488 0.01512 0.01600 0.01646 0.01727 Eigenvalues --- 0.01870 0.01907 0.01950 0.01956 0.01977 Eigenvalues --- 0.02024 0.02036 0.02038 0.02044 0.02047 Eigenvalues --- 0.02053 0.02058 0.02064 0.02082 0.02088 Eigenvalues --- 0.02183 0.02227 0.02309 0.02792 0.03008 Eigenvalues --- 0.03093 0.03654 0.03735 0.06137 0.06872 Eigenvalues --- 0.06963 0.06994 0.07010 0.07016 0.07026 Eigenvalues --- 0.07032 0.07053 0.07060 0.07065 0.07081 Eigenvalues --- 0.07085 0.07094 0.07099 0.07103 0.07120 Eigenvalues --- 0.07123 0.07126 0.07148 0.07151 0.07156 Eigenvalues --- 0.07175 0.07241 0.07522 0.13371 0.14434 Eigenvalues --- 0.14871 0.15561 0.15744 0.15768 0.15807 Eigenvalues --- 0.15963 0.15974 0.15982 0.15986 0.15989 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16003 Eigenvalues --- 0.16003 0.16005 0.16008 0.16009 0.16011 Eigenvalues --- 0.16019 0.16026 0.16030 0.16040 0.16058 Eigenvalues --- 0.16076 0.16084 0.16102 0.16123 0.16160 Eigenvalues --- 0.16269 0.16387 0.16654 0.17917 0.18466 Eigenvalues --- 0.19758 0.20411 0.20945 0.21666 0.22728 Eigenvalues --- 0.23429 0.23460 0.23476 0.23483 0.23492 Eigenvalues --- 0.23509 0.23777 0.23872 0.23977 0.24003 Eigenvalues --- 0.24215 0.24655 0.24755 0.24874 0.24917 Eigenvalues --- 0.24954 0.24992 0.25001 0.25033 0.25070 Eigenvalues --- 0.25189 0.25310 0.26164 0.27863 0.28018 Eigenvalues --- 0.28857 0.29073 0.29937 0.30067 0.30117 Eigenvalues --- 0.30242 0.30294 0.30361 0.30384 0.30398 Eigenvalues --- 0.30477 0.30842 0.31032 0.31254 0.32893 Eigenvalues --- 0.33185 0.33224 0.33256 0.33295 0.33303 Eigenvalues --- 0.33311 0.33350 0.33354 0.33369 0.33399 Eigenvalues --- 0.33415 0.33418 0.33420 0.33428 0.33446 Eigenvalues --- 0.33457 0.33460 0.33472 0.33484 0.33492 Eigenvalues --- 0.33499 0.33507 0.33523 0.33540 0.33552 Eigenvalues --- 0.33591 0.33601 0.33618 0.33642 0.33749 Eigenvalues --- 0.33893 0.33969 0.34034 0.34066 0.34463 Eigenvalues --- 0.34492 0.34533 0.34543 0.34554 0.34636 Eigenvalues --- 0.34733 0.35135 0.35505 0.35654 0.37503 Eigenvalues --- 0.38206 0.39398 0.40495 0.40940 0.41555 Eigenvalues --- 0.41908 0.42393 0.42977 0.43152 0.43752 Eigenvalues --- 0.44176 0.44425 0.44470 0.44665 0.44785 Eigenvalues --- 0.44877 0.45041 0.45184 0.45276 0.45517 Eigenvalues --- 0.45892 0.46422 0.47269 0.53635 0.63987 Eigenvalues --- 0.67130 0.80907 2.86475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.98225892D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.91D-07 SmlDif= 1.00D-05 RMS Error= 0.5882669756D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.05146 -1.13283 -0.05666 0.17923 -0.04121 Iteration 1 RMS(Cart)= 0.00030720 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.53D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46568 0.00000 0.00000 0.00001 0.00001 3.46569 R2 3.46477 0.00000 0.00001 0.00003 0.00004 3.46481 R3 4.17127 0.00001 0.00006 0.00006 0.00012 4.17139 R4 3.46579 -0.00000 -0.00001 -0.00001 -0.00002 3.46576 R5 3.46494 -0.00000 -0.00000 -0.00002 -0.00002 3.46492 R6 4.17192 -0.00001 -0.00004 -0.00006 -0.00010 4.17183 R7 2.68415 0.00000 0.00001 -0.00000 0.00001 2.68416 R8 2.68820 -0.00000 -0.00000 0.00000 -0.00000 2.68820 R9 2.64673 -0.00000 -0.00001 0.00000 -0.00001 2.64672 R10 2.85877 -0.00000 -0.00001 -0.00000 -0.00001 2.85876 R11 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R12 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R13 2.64072 -0.00000 -0.00001 0.00000 -0.00001 2.64071 R14 2.85594 0.00000 0.00000 0.00000 0.00000 2.85594 R15 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R16 2.64470 0.00000 0.00001 -0.00000 0.00000 2.64471 R17 2.86158 -0.00000 -0.00000 -0.00000 -0.00000 2.86158 R18 2.07440 0.00000 0.00000 0.00000 0.00001 2.07441 R19 2.07560 -0.00000 -0.00000 0.00000 0.00000 2.07560 R20 2.07368 -0.00000 -0.00000 -0.00000 -0.00000 2.07368 R21 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08023 R22 2.07480 -0.00000 0.00000 -0.00000 0.00000 2.07480 R23 2.07397 -0.00000 -0.00000 0.00000 -0.00000 2.07397 R24 2.07576 -0.00000 0.00000 -0.00000 0.00000 2.07576 R25 2.07253 -0.00000 0.00000 -0.00000 -0.00000 2.07253 R26 2.07692 -0.00000 -0.00000 -0.00000 -0.00000 2.07691 R27 2.68312 0.00000 0.00001 -0.00001 0.00000 2.68312 R28 2.68105 -0.00000 0.00000 0.00000 0.00001 2.68106 R29 2.64408 -0.00000 0.00001 -0.00000 0.00001 2.64409 R30 2.85742 -0.00000 0.00000 -0.00000 -0.00000 2.85742 R31 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R32 2.64143 -0.00000 -0.00001 -0.00000 -0.00002 2.64141 R33 2.63790 -0.00000 0.00001 -0.00000 0.00001 2.63791 R34 2.85442 0.00000 -0.00000 0.00000 0.00000 2.85442 R35 2.05896 -0.00000 -0.00000 0.00000 -0.00000 2.05895 R36 2.64157 0.00000 -0.00001 -0.00000 -0.00001 2.64156 R37 2.85402 0.00000 0.00000 0.00000 0.00000 2.85402 R38 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 R39 2.07298 -0.00000 0.00000 -0.00000 0.00000 2.07298 R40 2.06889 -0.00000 -0.00000 0.00000 -0.00000 2.06889 R41 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 R42 2.07311 -0.00000 0.00000 -0.00000 0.00000 2.07311 R43 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 R44 2.06917 0.00000 -0.00000 0.00000 0.00000 2.06917 R45 2.07194 -0.00000 -0.00000 0.00000 0.00000 2.07194 R46 2.07808 -0.00000 0.00000 -0.00000 0.00000 2.07808 R47 2.68416 0.00000 0.00000 -0.00001 -0.00001 2.68415 R48 2.68821 -0.00000 -0.00000 0.00001 0.00000 2.68821 R49 2.64671 -0.00000 0.00000 0.00001 0.00001 2.64672 R50 2.85873 0.00000 0.00001 0.00001 0.00001 2.85874 R51 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R52 2.64080 -0.00000 -0.00000 -0.00001 -0.00001 2.64079 R53 2.64070 -0.00000 0.00000 0.00001 0.00001 2.64071 R54 2.85594 -0.00000 0.00000 -0.00000 0.00000 2.85594 R55 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R56 2.64472 -0.00000 -0.00000 -0.00001 -0.00001 2.64471 R57 2.86159 -0.00000 -0.00001 -0.00000 -0.00001 2.86158 R58 2.07443 -0.00000 -0.00001 -0.00000 -0.00001 2.07442 R59 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 R60 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07368 R61 2.08022 -0.00000 0.00000 -0.00000 0.00000 2.08023 R62 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 R63 2.07397 -0.00000 -0.00000 0.00000 -0.00000 2.07397 R64 2.07576 -0.00000 -0.00000 -0.00000 -0.00000 2.07576 R65 2.07253 -0.00000 -0.00000 -0.00000 -0.00000 2.07253 R66 2.07691 -0.00000 -0.00000 0.00000 -0.00000 2.07691 R67 2.68313 0.00000 0.00000 -0.00000 -0.00000 2.68313 R68 2.68106 -0.00000 0.00001 -0.00001 -0.00000 2.68106 R69 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R70 2.85742 0.00000 -0.00001 0.00000 -0.00001 2.85742 R71 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R72 2.64143 -0.00000 -0.00001 0.00000 -0.00001 2.64142 R73 2.63789 -0.00000 0.00000 0.00000 0.00001 2.63790 R74 2.85442 0.00000 -0.00000 0.00000 0.00000 2.85442 R75 2.05896 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 R76 2.64158 0.00000 -0.00001 -0.00000 -0.00001 2.64157 R77 2.85402 0.00000 0.00000 -0.00000 0.00000 2.85403 R78 2.07459 0.00000 -0.00000 0.00000 -0.00000 2.07459 R79 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 R80 2.06890 -0.00000 -0.00001 0.00000 -0.00001 2.06889 R81 2.07782 0.00000 0.00000 0.00000 0.00000 2.07783 R82 2.07311 -0.00000 0.00000 -0.00000 0.00000 2.07311 R83 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 R84 2.06920 -0.00000 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-0.00001 0.00001 1.87695 A36 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A37 1.94652 0.00000 -0.00001 -0.00000 -0.00002 1.94651 A38 1.92684 -0.00000 -0.00001 -0.00000 -0.00001 1.92683 A39 1.93627 -0.00000 0.00001 0.00001 0.00002 1.93629 A40 1.89238 0.00000 0.00000 -0.00000 0.00000 1.89238 A41 1.86181 0.00000 0.00000 0.00000 0.00000 1.86182 A42 1.89796 0.00000 0.00000 -0.00000 0.00000 1.89796 A43 2.14181 -0.00000 -0.00000 -0.00001 -0.00001 2.14180 A44 2.05431 0.00000 0.00001 0.00001 0.00002 2.05434 A45 2.08617 -0.00000 -0.00001 -0.00001 -0.00001 2.08615 A46 2.07327 -0.00000 -0.00000 0.00000 0.00000 2.07327 A47 2.15324 0.00000 0.00002 -0.00000 0.00002 2.15326 A48 2.05666 -0.00000 -0.00002 -0.00000 -0.00002 2.05664 A49 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06647 A50 2.13624 0.00000 0.00000 0.00000 0.00000 2.13625 A51 2.08040 -0.00000 0.00000 -0.00000 0.00000 2.08040 A52 2.05897 -0.00000 0.00000 -0.00000 0.00000 2.05897 A53 2.10466 -0.00000 0.00000 -0.00000 0.00000 2.10466 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-0.00020 2.96050 D175 0.85144 0.00000 -0.00009 -0.00012 -0.00020 0.85123 D176 1.89227 -0.00000 -0.00010 -0.00012 -0.00022 1.89205 D177 -0.20076 -0.00000 -0.00009 -0.00012 -0.00021 -0.20097 D178 -2.31002 -0.00000 -0.00009 -0.00012 -0.00021 -2.31023 D179 0.01317 -0.00000 -0.00000 -0.00001 -0.00001 0.01316 D180 -3.10784 0.00000 0.00002 -0.00002 0.00001 -3.10783 D181 -3.12572 0.00000 0.00000 -0.00001 -0.00000 -3.12572 D182 0.03645 0.00000 0.00003 -0.00001 0.00002 0.03647 D183 0.99065 0.00000 0.00004 -0.00009 -0.00005 0.99060 D184 3.09155 0.00000 0.00003 -0.00008 -0.00005 3.09150 D185 -1.08093 0.00000 0.00002 -0.00008 -0.00006 -1.08099 D186 -2.17210 -0.00000 0.00001 -0.00008 -0.00006 -2.17217 D187 -0.07120 -0.00000 0.00000 -0.00007 -0.00007 -0.07127 D188 2.03951 -0.00000 -0.00001 -0.00007 -0.00008 2.03943 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-6.968621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.834 -DE/DX = 0.0 ! ! R2 R(1,17) 1.8335 -DE/DX = 0.0 ! ! R3 R(1,59) 2.2073 -DE/DX = 0.0 ! ! R4 R(2,31) 1.834 -DE/DX = 0.0 ! ! R5 R(2,45) 1.8336 -DE/DX = 0.0 ! ! R6 R(2,59) 2.2077 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4225 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4006 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5128 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R12 R(5,7) 1.3974 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3974 -DE/DX = 0.0 ! ! R14 R(7,13) 1.5113 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R16 R(8,10) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,15) 1.5143 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0977 -DE/DX = 0.0 ! ! R19 R(11,78) 1.0984 -DE/DX = 0.0 ! ! R20 R(11,79) 1.0973 -DE/DX = 0.0 ! ! R21 R(13,14) 1.1008 -DE/DX = 0.0 ! ! R22 R(13,82) 1.0979 -DE/DX = 0.0 ! ! R23 R(13,83) 1.0975 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0984 -DE/DX = 0.0 ! ! R25 R(15,80) 1.0967 -DE/DX = 0.0 ! ! R26 R(15,81) 1.0991 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4198 -DE/DX = 0.0 ! ! R28 R(17,24) 1.4188 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3992 -DE/DX = 0.0 ! ! R30 R(18,25) 1.5121 -DE/DX = 0.0 ! ! R31 R(19,20) 1.091 -DE/DX = 0.0 ! ! R32 R(19,21) 1.3978 -DE/DX = 0.0 ! ! R33 R(21,22) 1.3959 -DE/DX = 0.0 ! ! R34 R(21,27) 1.5105 -DE/DX = 0.0 ! ! R35 R(22,23) 1.0896 -DE/DX = 0.0 ! ! R36 R(22,24) 1.3979 -DE/DX = 0.0 ! ! R37 R(24,29) 1.5103 -DE/DX = 0.0 ! ! R38 R(25,26) 1.0978 -DE/DX = 0.0 ! ! R39 R(25,72) 1.097 -DE/DX = 0.0 ! ! R40 R(25,73) 1.0948 -DE/DX = 0.0 ! ! R41 R(27,28) 1.0988 -DE/DX = 0.0 ! ! R42 R(27,70) 1.097 -DE/DX = 0.0 ! ! R43 R(27,71) 1.0995 -DE/DX = 0.0 ! ! R44 R(29,30) 1.095 -DE/DX = 0.0 ! ! R45 R(29,68) 1.0964 -DE/DX = 0.0 ! ! R46 R(29,69) 1.0997 -DE/DX = 0.0 ! ! R47 R(31,32) 1.4204 -DE/DX = 0.0 ! ! R48 R(31,38) 1.4225 -DE/DX = 0.0 ! ! R49 R(32,33) 1.4006 -DE/DX = 0.0 ! ! R50 R(32,39) 1.5128 -DE/DX = 0.0 ! ! R51 R(33,34) 1.0906 -DE/DX = 0.0 ! ! R52 R(33,35) 1.3975 -DE/DX = 0.0 ! ! R53 R(35,36) 1.3974 -DE/DX = 0.0 ! ! R54 R(35,41) 1.5113 -DE/DX = 0.0 ! ! R55 R(36,37) 1.0906 -DE/DX = 0.0 ! ! R56 R(36,38) 1.3995 -DE/DX = 0.0 ! ! R57 R(38,43) 1.5143 -DE/DX = 0.0 ! ! R58 R(39,40) 1.0977 -DE/DX = 0.0 ! ! R59 R(39,66) 1.0984 -DE/DX = 0.0 ! ! R60 R(39,67) 1.0973 -DE/DX = 0.0 ! ! R61 R(41,42) 1.1008 -DE/DX = 0.0 ! ! R62 R(41,64) 1.0979 -DE/DX = 0.0 ! ! R63 R(41,65) 1.0975 -DE/DX = 0.0 ! ! R64 R(43,44) 1.0984 -DE/DX = 0.0 ! ! R65 R(43,62) 1.0967 -DE/DX = 0.0 ! ! R66 R(43,63) 1.0991 -DE/DX = 0.0 ! ! R67 R(45,46) 1.4199 -DE/DX = 0.0 ! ! R68 R(45,52) 1.4188 -DE/DX = 0.0 ! ! R69 R(46,47) 1.3992 -DE/DX = 0.0 ! ! R70 R(46,53) 1.5121 -DE/DX = 0.0 ! ! R71 R(47,48) 1.091 -DE/DX = 0.0 ! ! R72 R(47,49) 1.3978 -DE/DX = 0.0 ! ! R73 R(49,50) 1.3959 -DE/DX = 0.0 ! ! R74 R(49,55) 1.5105 -DE/DX = 0.0 ! ! R75 R(50,51) 1.0896 -DE/DX = 0.0 ! ! R76 R(50,52) 1.3979 -DE/DX = 0.0 ! ! R77 R(52,57) 1.5103 -DE/DX = 0.0 ! ! R78 R(53,54) 1.0978 -DE/DX = 0.0 ! ! R79 R(53,76) 1.097 -DE/DX = 0.0 ! ! R80 R(53,77) 1.0948 -DE/DX = 0.0 ! ! R81 R(55,56) 1.0995 -DE/DX = 0.0 ! ! R82 R(55,60) 1.097 -DE/DX = 0.0 ! ! R83 R(55,61) 1.0988 -DE/DX = 0.0 ! ! R84 R(57,58) 1.095 -DE/DX = 0.0 ! ! R85 R(57,74) 1.0964 -DE/DX = 0.0 ! ! R86 R(57,75) 1.0997 -DE/DX = 0.0 ! ! A1 A(3,1,17) 108.3175 -DE/DX = 0.0 ! ! A2 A(3,1,59) 116.2877 -DE/DX = 0.0 ! ! A3 A(17,1,59) 128.1567 -DE/DX = 0.0 ! ! A4 A(31,2,45) 108.3038 -DE/DX = 0.0 ! ! A5 A(31,2,59) 116.3072 -DE/DX = 0.0 ! ! A6 A(45,2,59) 128.096 -DE/DX = 0.0 ! ! A7 A(1,3,4) 124.1202 -DE/DX = 0.0 ! ! A8 A(1,3,10) 116.6423 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2183 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7139 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.2699 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.4849 -DE/DX = 0.0 ! ! A14 A(4,5,7) 122.4906 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.0173 -DE/DX = 0.0 ! ! A16 A(5,7,8) 117.8064 -DE/DX = 0.0 ! ! A17 A(5,7,13) 121.0113 -DE/DX = 0.0 ! ! A18 A(8,7,13) 121.1748 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.2749 -DE/DX = 0.0 ! ! A20 A(7,8,10) 122.1176 -DE/DX = 0.0 ! ! A21 A(9,8,10) 118.6067 -DE/DX = 0.0 ! ! A22 A(3,10,8) 119.3631 -DE/DX = 0.0 ! ! A23 A(3,10,15) 122.5365 -DE/DX = 0.0 ! ! A24 A(8,10,15) 118.0973 -DE/DX = 0.0 ! ! A25 A(4,11,12) 111.6173 -DE/DX = 0.0 ! ! A26 A(4,11,78) 111.5506 -DE/DX = 0.0 ! ! A27 A(4,11,79) 110.2645 -DE/DX = 0.0 ! ! A28 A(12,11,78) 106.4752 -DE/DX = 0.0 ! ! A29 A(12,11,79) 108.8448 -DE/DX = 0.0 ! ! A30 A(78,11,79) 107.931 -DE/DX = 0.0 ! ! A31 A(7,13,14) 110.8252 -DE/DX = 0.0 ! ! A32 A(7,13,82) 111.1667 -DE/DX = 0.0 ! ! A33 A(7,13,83) 111.2185 -DE/DX = 0.0 ! ! A34 A(14,13,82) 107.3415 -DE/DX = 0.0 ! ! A35 A(14,13,83) 107.5407 -DE/DX = 0.0 ! ! A36 A(82,13,83) 108.5885 -DE/DX = 0.0 ! ! A37 A(10,15,16) 111.5275 -DE/DX = 0.0 ! ! A38 A(10,15,80) 110.3997 -DE/DX = 0.0 ! ! A39 A(10,15,81) 110.9401 -DE/DX = 0.0 ! ! A40 A(16,15,80) 108.4254 -DE/DX = 0.0 ! ! A41 A(16,15,81) 106.674 -DE/DX = 0.0 ! ! A42 A(80,15,81) 108.7452 -DE/DX = 0.0 ! ! A43 A(1,17,18) 122.7166 -DE/DX = 0.0 ! ! A44 A(1,17,24) 117.7035 -DE/DX = 0.0 ! ! A45 A(18,17,24) 119.5286 -DE/DX = 0.0 ! ! A46 A(17,18,19) 118.7897 -DE/DX = 0.0 ! ! A47 A(17,18,25) 123.3718 -DE/DX = 0.0 ! ! A48 A(19,18,25) 117.838 -DE/DX = 0.0 ! ! A49 A(18,19,20) 118.4005 -DE/DX = 0.0 ! ! A50 A(18,19,21) 122.3978 -DE/DX = 0.0 ! ! A51 A(20,19,21) 119.1984 -DE/DX = 0.0 ! ! A52 A(19,21,22) 117.9701 -DE/DX = 0.0 ! ! A53 A(19,21,27) 120.5883 -DE/DX = 0.0 ! ! A54 A(22,21,27) 121.4322 -DE/DX = 0.0 ! ! A55 A(21,22,23) 119.3482 -DE/DX = 0.0 ! ! A56 A(21,22,24) 122.0122 -DE/DX = 0.0 ! ! A57 A(23,22,24) 118.6395 -DE/DX = 0.0 ! ! A58 A(17,24,22) 119.2973 -DE/DX = 0.0 ! ! A59 A(17,24,29) 121.9756 -DE/DX = 0.0 ! ! A60 A(22,24,29) 118.7162 -DE/DX = 0.0 ! ! A61 A(18,25,26) 111.3947 -DE/DX = 0.0 ! ! A62 A(18,25,72) 110.1036 -DE/DX = 0.0 ! ! A63 A(18,25,73) 111.6215 -DE/DX = 0.0 ! ! A64 A(26,25,72) 108.371 -DE/DX = 0.0 ! ! A65 A(26,25,73) 106.6071 -DE/DX = 0.0 ! ! A66 A(72,25,73) 108.6058 -DE/DX = 0.0 ! ! A67 A(21,27,28) 111.1519 -DE/DX = 0.0 ! ! A68 A(21,27,70) 111.2159 -DE/DX = 0.0 ! ! A69 A(21,27,71) 110.8295 -DE/DX = 0.0 ! ! A70 A(28,27,70) 108.3788 -DE/DX = 0.0 ! ! A71 A(28,27,71) 107.2955 -DE/DX = 0.0 ! ! A72 A(70,27,71) 107.8124 -DE/DX = 0.0 ! ! A73 A(24,29,30) 111.134 -DE/DX = 0.0 ! ! A74 A(24,29,68) 110.5802 -DE/DX = 0.0 ! ! A75 A(24,29,69) 110.7405 -DE/DX = 0.0 ! ! A76 A(30,29,68) 108.3489 -DE/DX = 0.0 ! ! A77 A(30,29,69) 106.924 -DE/DX = 0.0 ! ! A78 A(68,29,69) 108.9998 -DE/DX = 0.0 ! ! A79 A(2,31,32) 124.1325 -DE/DX = 0.0 ! ! A80 A(2,31,38) 116.6319 -DE/DX = 0.0 ! ! A81 A(32,31,38) 119.2164 -DE/DX = 0.0 ! ! A82 A(31,32,33) 119.0019 -DE/DX = 0.0 ! ! A83 A(31,32,39) 123.7106 -DE/DX = 0.0 ! ! A84 A(33,32,39) 117.2712 -DE/DX = 0.0 ! ! A85 A(32,33,34) 118.4849 -DE/DX = 0.0 ! ! A86 A(32,33,35) 122.4905 -DE/DX = 0.0 ! ! A87 A(34,33,35) 119.0173 -DE/DX = 0.0 ! ! A88 A(33,35,36) 117.8053 -DE/DX = 0.0 ! ! A89 A(33,35,41) 121.0112 -DE/DX = 0.0 ! ! A90 A(36,35,41) 121.1759 -DE/DX = 0.0 ! ! A91 A(35,36,37) 119.2745 -DE/DX = 0.0 ! ! A92 A(35,36,38) 122.1189 -DE/DX = 0.0 ! ! A93 A(37,36,38) 118.6059 -DE/DX = 0.0 ! ! A94 A(31,38,36) 119.3631 -DE/DX = 0.0 ! ! A95 A(31,38,43) 122.5406 -DE/DX = 0.0 ! ! A96 A(36,38,43) 118.0931 -DE/DX = 0.0 ! ! A97 A(32,39,40) 111.6131 -DE/DX = 0.0 ! ! A98 A(32,39,66) 111.5525 -DE/DX = 0.0 ! ! A99 A(32,39,67) 110.267 -DE/DX = 0.0 ! ! A100 A(40,39,66) 106.4759 -DE/DX = 0.0 ! ! A101 A(40,39,67) 108.8435 -DE/DX = 0.0 ! ! A102 A(66,39,67) 107.9315 -DE/DX = 0.0 ! ! A103 A(35,41,42) 110.8261 -DE/DX = 0.0 ! ! A104 A(35,41,64) 111.1667 -DE/DX = 0.0 ! ! A105 A(35,41,65) 111.2182 -DE/DX = 0.0 ! ! A106 A(42,41,64) 107.3408 -DE/DX = 0.0 ! ! A107 A(42,41,65) 107.5414 -DE/DX = 0.0 ! ! A108 A(64,41,65) 108.588 -DE/DX = 0.0 ! ! A109 A(38,43,44) 111.5263 -DE/DX = 0.0 ! ! A110 A(38,43,62) 110.3983 -DE/DX = 0.0 ! ! A111 A(38,43,63) 110.9432 -DE/DX = 0.0 ! ! A112 A(44,43,62) 108.425 -DE/DX = 0.0 ! ! A113 A(44,43,63) 106.6741 -DE/DX = 0.0 ! ! A114 A(62,43,63) 108.7451 -DE/DX = 0.0 ! ! A115 A(2,45,46) 122.7238 -DE/DX = 0.0 ! ! A116 A(2,45,52) 117.6989 -DE/DX = 0.0 ! ! A117 A(46,45,52) 119.5257 -DE/DX = 0.0 ! ! A118 A(45,46,47) 118.791 -DE/DX = 0.0 ! ! A119 A(45,46,53) 123.3731 -DE/DX = 0.0 ! ! A120 A(47,46,53) 117.8355 -DE/DX = 0.0 ! ! A121 A(46,47,48) 118.3999 -DE/DX = 0.0 ! ! A122 A(46,47,49) 122.3983 -DE/DX = 0.0 ! ! A123 A(48,47,49) 119.1984 -DE/DX = 0.0 ! ! A124 A(47,49,50) 117.9694 -DE/DX = 0.0 ! ! A125 A(47,49,55) 120.5882 -DE/DX = 0.0 ! ! A126 A(50,49,55) 121.4329 -DE/DX = 0.0 ! ! A127 A(49,50,51) 119.3481 -DE/DX = 0.0 ! ! A128 A(49,50,52) 122.0119 -DE/DX = 0.0 ! ! A129 A(51,50,52) 118.6398 -DE/DX = 0.0 ! ! A130 A(45,52,50) 119.2993 -DE/DX = 0.0 ! ! A131 A(45,52,57) 121.9759 -DE/DX = 0.0 ! ! A132 A(50,52,57) 118.7138 -DE/DX = 0.0 ! ! A133 A(46,53,54) 111.3961 -DE/DX = 0.0 ! ! A134 A(46,53,76) 110.1029 -DE/DX = 0.0 ! ! A135 A(46,53,77) 111.6207 -DE/DX = 0.0 ! ! A136 A(54,53,76) 108.371 -DE/DX = 0.0 ! ! A137 A(54,53,77) 106.6071 -DE/DX = 0.0 ! ! A138 A(76,53,77) 108.6059 -DE/DX = 0.0 ! ! A139 A(49,55,56) 110.8303 -DE/DX = 0.0 ! ! A140 A(49,55,60) 111.2156 -DE/DX = 0.0 ! ! A141 A(49,55,61) 111.152 -DE/DX = 0.0 ! ! A142 A(56,55,60) 107.8141 -DE/DX = 0.0 ! ! A143 A(56,55,61) 107.2948 -DE/DX = 0.0 ! ! A144 A(60,55,61) 108.3773 -DE/DX = 0.0 ! ! A145 A(52,57,58) 111.1324 -DE/DX = 0.0 ! ! A146 A(52,57,74) 110.58 -DE/DX = 0.0 ! ! A147 A(52,57,75) 110.7428 -DE/DX = 0.0 ! ! A148 A(58,57,74) 108.3485 -DE/DX = 0.0 ! ! A149 A(58,57,75) 106.9242 -DE/DX = 0.0 ! ! A150 A(74,57,75) 108.9994 -DE/DX = 0.0 ! ! A151 A(1,59,2) 104.0574 -DE/DX = 0.0 ! ! D1 D(17,1,3,4) 116.2064 -DE/DX = 0.0 ! ! D2 D(17,1,3,10) -62.185 -DE/DX = 0.0 ! ! D3 D(59,1,3,4) -36.5899 -DE/DX = 0.0 ! ! D4 D(59,1,3,10) 145.0187 -DE/DX = 0.0 ! ! D5 D(3,1,17,18) -39.9172 -DE/DX = 0.0 ! ! D6 D(3,1,17,24) 137.4635 -DE/DX = 0.0 ! ! D7 D(59,1,17,18) 108.6662 -DE/DX = 0.0 ! ! D8 D(59,1,17,24) -73.953 -DE/DX = 0.0 ! ! D9 D(3,1,59,2) 150.5361 -DE/DX = 0.0 ! ! D10 D(17,1,59,2) 4.0351 -DE/DX = 0.0 ! ! D11 D(45,2,31,32) 116.2045 -DE/DX = 0.0 ! ! D12 D(45,2,31,38) -62.183 -DE/DX = 0.0 ! ! D13 D(59,2,31,32) -36.4785 -DE/DX = 0.0 ! ! D14 D(59,2,31,38) 145.1339 -DE/DX = 0.0 ! ! D15 D(31,2,45,46) -39.8805 -DE/DX = 0.0 ! ! D16 D(31,2,45,52) 137.4915 -DE/DX = 0.0 ! ! D17 D(59,2,45,46) 108.6034 -DE/DX = 0.0 ! ! D18 D(59,2,45,52) -74.0245 -DE/DX = 0.0 ! ! D19 D(31,2,59,1) 150.5253 -DE/DX = 0.0 ! ! D20 D(45,2,59,1) 4.1416 -DE/DX = 0.0 ! ! D21 D(1,3,4,5) -178.6654 -DE/DX = 0.0 ! ! D22 D(1,3,4,11) -0.1731 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -0.3128 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 178.1795 -DE/DX = 0.0 ! ! D25 D(1,3,10,8) 178.3348 -DE/DX = 0.0 ! ! D26 D(1,3,10,15) -1.0061 -DE/DX = 0.0 ! ! D27 D(4,3,10,8) -0.1393 -DE/DX = 0.0 ! ! D28 D(4,3,10,15) -179.4803 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 179.2945 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.2856 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 0.7054 -DE/DX = 0.0 ! ! D32 D(11,4,5,7) -178.3034 -DE/DX = 0.0 ! ! D33 D(3,4,11,12) -40.1821 -DE/DX = 0.0 ! ! D34 D(3,4,11,78) 78.7968 -DE/DX = 0.0 ! ! D35 D(3,4,11,79) -161.2917 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 138.3344 -DE/DX = 0.0 ! ! D37 D(5,4,11,78) -102.6867 -DE/DX = 0.0 ! ! D38 D(5,4,11,79) 17.2248 -DE/DX = 0.0 ! ! D39 D(4,5,7,8) 0.2011 -DE/DX = 0.0 ! ! D40 D(4,5,7,13) -178.8144 -DE/DX = 0.0 ! ! D41 D(6,5,7,8) -178.8026 -DE/DX = 0.0 ! ! D42 D(6,5,7,13) 2.1818 -DE/DX = 0.0 ! ! D43 D(5,7,8,9) 179.6466 -DE/DX = 0.0 ! ! D44 D(5,7,8,10) -0.6783 -DE/DX = 0.0 ! ! D45 D(13,7,8,9) -1.3396 -DE/DX = 0.0 ! ! D46 D(13,7,8,10) 178.3355 -DE/DX = 0.0 ! ! D47 D(5,7,13,14) 85.4911 -DE/DX = 0.0 ! ! D48 D(5,7,13,82) -33.8005 -DE/DX = 0.0 ! ! D49 D(5,7,13,83) -154.9331 -DE/DX = 0.0 ! ! D50 D(8,7,13,14) -93.4912 -DE/DX = 0.0 ! ! D51 D(8,7,13,82) 147.2173 -DE/DX = 0.0 ! ! D52 D(8,7,13,83) 26.0847 -DE/DX = 0.0 ! ! D53 D(7,8,10,3) 0.6521 -DE/DX = 0.0 ! ! D54 D(7,8,10,15) -179.9778 -DE/DX = 0.0 ! ! D55 D(9,8,10,3) -179.6707 -DE/DX = 0.0 ! ! D56 D(9,8,10,15) -0.3006 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) 68.4195 -DE/DX = 0.0 ! ! D58 D(3,10,15,80) -170.9696 -DE/DX = 0.0 ! ! D59 D(3,10,15,81) -50.3445 -DE/DX = 0.0 ! ! D60 D(8,10,15,16) -110.9294 -DE/DX = 0.0 ! ! D61 D(8,10,15,80) 9.6815 -DE/DX = 0.0 ! ! D62 D(8,10,15,81) 130.3066 -DE/DX = 0.0 ! ! D63 D(1,17,18,19) 177.3436 -DE/DX = 0.0 ! ! D64 D(1,17,18,25) -2.3988 -DE/DX = 0.0 ! ! D65 D(24,17,18,19) 0.0089 -DE/DX = 0.0 ! ! D66 D(24,17,18,25) -179.7336 -DE/DX = 0.0 ! ! D67 D(1,17,24,22) -178.0311 -DE/DX = 0.0 ! ! D68 D(1,17,24,29) 0.7456 -DE/DX = 0.0 ! ! D69 D(18,17,24,22) -0.5637 -DE/DX = 0.0 ! ! D70 D(18,17,24,29) 178.2129 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) 179.7214 -DE/DX = 0.0 ! ! D72 D(17,18,19,21) 0.3899 -DE/DX = 0.0 ! ! D73 D(25,18,19,20) -0.5218 -DE/DX = 0.0 ! ! D74 D(25,18,19,21) -179.8533 -DE/DX = 0.0 ! ! D75 D(17,18,25,26) 78.8251 -DE/DX = 0.0 ! ! D76 D(17,18,25,72) -160.9194 -DE/DX = 0.0 ! ! D77 D(17,18,25,73) -40.2191 -DE/DX = 0.0 ! ! D78 D(19,18,25,26) -100.9197 -DE/DX = 0.0 ! ! D79 D(19,18,25,72) 19.3359 -DE/DX = 0.0 ! ! D80 D(19,18,25,73) 140.0362 -DE/DX = 0.0 ! ! D81 D(18,19,21,22) -0.2171 -DE/DX = 0.0 ! ! D82 D(18,19,21,27) 178.6817 -DE/DX = 0.0 ! ! D83 D(20,19,21,22) -179.5434 -DE/DX = 0.0 ! ! D84 D(20,19,21,27) -0.6447 -DE/DX = 0.0 ! ! D85 D(19,21,22,23) 179.4778 -DE/DX = 0.0 ! ! D86 D(19,21,22,24) -0.3683 -DE/DX = 0.0 ! ! D87 D(27,21,22,23) 0.5889 -DE/DX = 0.0 ! ! D88 D(27,21,22,24) -179.2572 -DE/DX = 0.0 ! ! D89 D(19,21,27,28) 48.7142 -DE/DX = 0.0 ! ! D90 D(19,21,27,70) 169.5681 -DE/DX = 0.0 ! ! D91 D(19,21,27,71) -70.5127 -DE/DX = 0.0 ! ! D92 D(22,21,27,28) -132.4257 -DE/DX = 0.0 ! ! D93 D(22,21,27,70) -11.5718 -DE/DX = 0.0 ! ! D94 D(22,21,27,71) 108.3474 -DE/DX = 0.0 ! ! D95 D(21,22,24,17) 0.7567 -DE/DX = 0.0 ! ! D96 D(21,22,24,29) -178.0601 -DE/DX = 0.0 ! ! D97 D(23,22,24,17) -179.0905 -DE/DX = 0.0 ! ! D98 D(23,22,24,29) 2.0928 -DE/DX = 0.0 ! ! D99 D(17,24,29,30) 56.7558 -DE/DX = 0.0 ! ! D100 D(17,24,29,68) 177.1305 -DE/DX = 0.0 ! ! D101 D(17,24,29,69) -61.9361 -DE/DX = 0.0 ! ! D102 D(22,24,29,30) -124.4607 -DE/DX = 0.0 ! ! D103 D(22,24,29,68) -4.086 -DE/DX = 0.0 ! ! D104 D(22,24,29,69) 116.8475 -DE/DX = 0.0 ! ! D105 D(2,31,32,33) -178.6527 -DE/DX = 0.0 ! ! D106 D(2,31,32,39) -0.1638 -DE/DX = 0.0 ! ! D107 D(38,31,32,33) -0.3042 -DE/DX = 0.0 ! ! D108 D(38,31,32,39) 178.1848 -DE/DX = 0.0 ! ! D109 D(2,31,38,36) 178.3242 -DE/DX = 0.0 ! ! D110 D(2,31,38,43) -1.0106 -DE/DX = 0.0 ! ! D111 D(32,31,38,36) -0.1466 -DE/DX = 0.0 ! ! D112 D(32,31,38,43) -179.4814 -DE/DX = 0.0 ! ! D113 D(31,32,33,34) 179.2922 -DE/DX = 0.0 ! ! D114 D(31,32,33,35) 0.2825 -DE/DX = 0.0 ! ! D115 D(39,32,33,34) 0.7063 -DE/DX = 0.0 ! ! D116 D(39,32,33,35) -178.3034 -DE/DX = 0.0 ! ! D117 D(31,32,39,40) -40.2359 -DE/DX = 0.0 ! ! D118 D(31,32,39,66) 78.7423 -DE/DX = 0.0 ! ! D119 D(31,32,39,67) -161.3427 -DE/DX = 0.0 ! ! D120 D(33,32,39,40) 138.2773 -DE/DX = 0.0 ! ! D121 D(33,32,39,66) -102.7446 -DE/DX = 0.0 ! ! D122 D(33,32,39,67) 17.1705 -DE/DX = 0.0 ! ! D123 D(32,33,35,36) 0.1974 -DE/DX = 0.0 ! ! D124 D(32,33,35,41) -178.8175 -DE/DX = 0.0 ! ! D125 D(34,33,35,36) -178.8072 -DE/DX = 0.0 ! ! D126 D(34,33,35,41) 2.1779 -DE/DX = 0.0 ! ! D127 D(33,35,36,37) 179.6505 -DE/DX = 0.0 ! ! D128 D(33,35,36,38) -0.6732 -DE/DX = 0.0 ! ! D129 D(41,35,36,37) -1.3363 -DE/DX = 0.0 ! ! D130 D(41,35,36,38) 178.34 -DE/DX = 0.0 ! ! D131 D(33,35,41,42) 85.4557 -DE/DX = 0.0 ! ! D132 D(33,35,41,64) -33.8354 -DE/DX = 0.0 ! ! D133 D(33,35,41,65) -154.9673 -DE/DX = 0.0 ! ! D134 D(36,35,41,42) -93.5259 -DE/DX = 0.0 ! ! D135 D(36,35,41,64) 147.183 -DE/DX = 0.0 ! ! D136 D(36,35,41,65) 26.0512 -DE/DX = 0.0 ! ! D137 D(35,36,38,31) 0.6524 -DE/DX = 0.0 ! ! D138 D(35,36,38,43) -179.9833 -DE/DX = 0.0 ! ! D139 D(37,36,38,31) -179.6692 -DE/DX = 0.0 ! ! D140 D(37,36,38,43) -0.3049 -DE/DX = 0.0 ! ! D141 D(31,38,43,44) 68.4508 -DE/DX = 0.0 ! ! D142 D(31,38,43,62) -170.9406 -DE/DX = 0.0 ! ! D143 D(31,38,43,63) -50.3146 -DE/DX = 0.0 ! ! D144 D(36,38,43,44) -110.892 -DE/DX = 0.0 ! ! D145 D(36,38,43,62) 9.7166 -DE/DX = 0.0 ! ! D146 D(36,38,43,63) 130.3426 -DE/DX = 0.0 ! ! D147 D(2,45,46,47) 177.3307 -DE/DX = 0.0 ! ! D148 D(2,45,46,53) -2.4179 -DE/DX = 0.0 ! ! D149 D(52,45,46,47) 0.0048 -DE/DX = 0.0 ! ! D150 D(52,45,46,53) -179.7438 -DE/DX = 0.0 ! ! D151 D(2,45,52,50) -178.0175 -DE/DX = 0.0 ! ! D152 D(2,45,52,57) 0.7633 -DE/DX = 0.0 ! ! D153 D(46,45,52,50) -0.5583 -DE/DX = 0.0 ! ! D154 D(46,45,52,57) 178.2225 -DE/DX = 0.0 ! ! D155 D(45,46,47,48) 179.7187 -DE/DX = 0.0 ! ! D156 D(45,46,47,49) 0.389 -DE/DX = 0.0 ! ! D157 D(53,46,47,48) -0.5187 -DE/DX = 0.0 ! ! D158 D(53,46,47,49) -179.8484 -DE/DX = 0.0 ! ! D159 D(45,46,53,54) 78.8406 -DE/DX = 0.0 ! ! D160 D(45,46,53,76) -160.9033 -DE/DX = 0.0 ! ! D161 D(45,46,53,77) -40.2039 -DE/DX = 0.0 ! ! D162 D(47,46,53,54) -100.9103 -DE/DX = 0.0 ! ! D163 D(47,46,53,76) 19.3458 -DE/DX = 0.0 ! ! D164 D(47,46,53,77) 140.0452 -DE/DX = 0.0 ! ! D165 D(46,47,49,50) -0.2127 -DE/DX = 0.0 ! ! D166 D(46,47,49,55) 178.6877 -DE/DX = 0.0 ! ! D167 D(48,47,49,50) -179.5372 -DE/DX = 0.0 ! ! D168 D(48,47,49,55) -0.6368 -DE/DX = 0.0 ! ! D169 D(47,49,50,51) 179.473 -DE/DX = 0.0 ! ! D170 D(47,49,50,52) -0.3712 -DE/DX = 0.0 ! ! D171 D(55,49,50,51) 0.5825 -DE/DX = 0.0 ! ! D172 D(55,49,50,52) -179.2618 -DE/DX = 0.0 ! ! D173 D(47,49,55,56) -70.4428 -DE/DX = 0.0 ! ! D174 D(47,49,55,60) 169.6356 -DE/DX = 0.0 ! ! D175 D(47,49,55,61) 48.7839 -DE/DX = 0.0 ! ! D176 D(50,49,55,56) 108.419 -DE/DX = 0.0 ! ! D177 D(50,49,55,60) -11.5026 -DE/DX = 0.0 ! ! D178 D(50,49,55,61) -132.3544 -DE/DX = 0.0 ! ! D179 D(49,50,52,45) 0.7548 -DE/DX = 0.0 ! ! D180 D(49,50,52,57) -178.066 -DE/DX = 0.0 ! ! D181 D(51,50,52,45) -179.0905 -DE/DX = 0.0 ! ! D182 D(51,50,52,57) 2.0887 -DE/DX = 0.0 ! ! D183 D(45,52,57,58) 56.7599 -DE/DX = 0.0 ! ! D184 D(45,52,57,74) 177.133 -DE/DX = 0.0 ! ! D185 D(45,52,57,75) -61.9326 -DE/DX = 0.0 ! ! D186 D(50,52,57,58) -124.4524 -DE/DX = 0.0 ! ! D187 D(50,52,57,74) -4.0793 -DE/DX = 0.0 ! ! D188 D(50,52,57,75) 116.8551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 42 0.128 Angstoms. Leave Link 103 at Mon Jul 4 19:19:55 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.49D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.660682 -0.896649 -0.519190 2 15 0 -1.660849 -0.897545 0.520501 3 6 0 3.354042 -1.525455 -0.202114 4 6 0 3.708004 -2.335322 0.909793 5 6 0 5.042171 -2.733138 1.062729 6 1 0 5.306791 -3.345125 1.925780 7 6 0 6.044843 -2.358695 0.164230 8 6 0 5.682228 -1.553329 -0.918661 9 1 0 6.446764 -1.242146 -1.631436 10 6 0 4.362925 -1.134765 -1.125762 11 6 0 2.727016 -2.775934 1.973780 12 1 0 2.030789 -1.970248 2.240504 13 6 0 7.469410 -2.829075 0.346918 14 1 0 7.615698 -3.820412 -0.108742 15 6 0 4.071733 -0.263694 -2.329712 16 1 0 3.806804 0.759914 -2.032014 17 6 0 1.698489 0.933949 -0.423674 18 6 0 2.457895 1.636121 0.549064 19 6 0 2.471918 3.034749 0.512082 20 1 0 3.053809 3.567963 1.265348 21 6 0 1.759274 3.765875 -0.442588 22 6 0 1.015688 3.057873 -1.388316 23 1 0 0.444787 3.605432 -2.137568 24 6 0 0.975942 1.660676 -1.404821 25 6 0 3.263974 0.950209 1.628946 26 1 0 4.217429 0.571924 1.237723 27 6 0 1.779695 5.276144 -0.426607 28 1 0 2.806704 5.657929 -0.344042 29 6 0 0.182717 0.970054 -2.488697 30 1 0 -0.560656 0.289311 -2.061010 31 6 0 -3.354315 -1.525801 0.202576 32 6 0 -3.708177 -2.335991 -0.909132 33 6 0 -5.042509 -2.732971 -1.062704 34 1 0 -5.307013 -3.345181 -1.925632 35 6 0 -6.045479 -2.357441 -0.164983 36 6 0 -5.682944 -1.551902 0.917790 37 1 0 -6.447684 -1.239926 1.630000 38 6 0 -4.363480 -1.134109 1.125496 39 6 0 -2.726824 -2.777725 -1.972288 40 1 0 -2.030562 -1.972246 -2.239608 41 6 0 -7.470267 -2.826883 -0.348369 42 1 0 -7.617399 -3.818204 0.107056 43 6 0 -4.072550 -0.262662 2.329241 44 1 0 -3.807431 0.760813 2.031254 45 6 0 -1.698258 0.933102 0.424057 46 6 0 -2.457448 1.635107 -0.548979 47 6 0 -2.471297 3.033747 -0.512423 48 1 0 -3.052993 3.566800 -1.265955 49 6 0 -1.758698 3.765082 0.442119 50 6 0 -1.015266 3.057274 1.388101 51 1 0 -0.444336 3.604985 2.137218 52 6 0 -0.975682 1.660072 1.405008 53 6 0 -3.263394 0.949033 -1.628863 54 1 0 -4.217073 0.571140 -1.237818 55 6 0 -1.779040 5.275348 0.425747 56 1 0 -1.216307 5.664652 -0.434923 57 6 0 -0.182489 0.969725 2.489085 58 1 0 0.560910 0.288884 2.061560 59 14 0 0.000238 -2.255307 -0.000221 60 1 0 -1.327754 5.688353 1.336388 61 1 0 -2.806122 5.657180 0.344238 62 1 0 -4.948151 -0.216073 2.988012 63 1 0 -3.220385 -0.655196 2.901652 64 1 0 -7.724848 -2.914708 -1.412767 65 1 0 -8.179984 -2.136629 0.125290 66 1 0 -2.111483 -3.620050 -1.628436 67 1 0 -3.262674 -3.097162 -2.875052 68 1 0 -0.340486 1.705371 -3.111361 69 1 0 0.841601 0.364138 -3.127460 70 1 0 1.329430 5.688935 -1.337852 71 1 0 1.216006 5.665707 0.433323 72 1 0 3.478903 1.653320 2.443064 73 1 0 2.731683 0.087975 2.043472 74 1 0 0.340704 1.705203 3.111568 75 1 0 -0.841356 0.363957 3.128004 76 1 0 -3.477872 1.651923 -2.443292 77 1 0 -2.731200 0.086511 -2.042920 78 1 0 2.111613 -3.618666 1.631031 79 1 0 3.263231 -3.094402 2.876673 80 1 0 4.947120 -0.217435 -2.988791 81 1 0 3.219338 -0.656364 -2.901692 82 1 0 7.724399 -2.917234 1.411188 83 1 0 8.179364 -2.139207 -0.126950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245000 0.0644084 0.0495735 Leave Link 202 at Mon Jul 4 19:19:55 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.25416 -76.25415 -65.36575 -9.91024 -9.91023 Alpha occ. eigenvalues -- -9.90965 -9.90964 -9.90931 -9.90930 -9.90853 Alpha occ. eigenvalues -- -9.90851 -9.90718 -9.90716 -9.90660 -9.90658 Alpha occ. eigenvalues -- -9.90558 -9.90557 -9.90347 -9.90346 -9.89629 Alpha occ. eigenvalues -- -9.89628 -9.89609 -9.89608 -9.88984 -9.88983 Alpha occ. eigenvalues -- -9.88959 -9.88958 -9.88922 -9.88921 -9.88805 Alpha occ. eigenvalues -- -9.88803 -9.88763 -9.88762 -9.88722 -9.88720 Alpha occ. eigenvalues -- -9.88699 -9.88698 -9.88480 -9.88479 -6.32882 Alpha occ. eigenvalues -- -6.32881 -5.07224 -4.55308 -4.55307 -4.55175 Alpha occ. eigenvalues -- -4.55174 -4.54896 -4.54895 -3.49017 -3.48735 Alpha occ. eigenvalues -- -3.48525 -0.78585 -0.78364 -0.78094 -0.77786 Alpha occ. eigenvalues -- -0.71580 -0.71332 -0.70838 -0.70758 -0.70663 Alpha occ. eigenvalues -- -0.70615 -0.70339 -0.70276 -0.63639 -0.63244 Alpha occ. eigenvalues -- -0.63108 -0.63033 -0.63017 -0.62762 -0.61338 Alpha occ. eigenvalues -- -0.61205 -0.60903 -0.60864 -0.60776 -0.60528 Alpha occ. eigenvalues -- -0.55784 -0.54506 -0.51377 -0.51359 -0.51215 Alpha occ. eigenvalues -- -0.51210 -0.50947 -0.50753 -0.49570 -0.48520 Alpha occ. eigenvalues -- -0.44169 -0.43545 -0.43480 -0.42912 -0.42784 Alpha occ. eigenvalues -- -0.42681 -0.42110 -0.40529 -0.39267 -0.38645 Alpha occ. eigenvalues -- -0.38284 -0.37915 -0.37850 -0.37692 -0.37532 Alpha occ. eigenvalues -- -0.37523 -0.37331 -0.36791 -0.36744 -0.36541 Alpha occ. eigenvalues -- -0.36464 -0.36099 -0.36081 -0.35714 -0.35478 Alpha occ. eigenvalues -- -0.35454 -0.35319 -0.35286 -0.35234 -0.35107 Alpha occ. eigenvalues -- -0.34916 -0.34660 -0.34597 -0.34564 -0.34479 Alpha occ. eigenvalues -- -0.34478 -0.34378 -0.33466 -0.33429 -0.32080 Alpha occ. eigenvalues -- -0.31913 -0.31863 -0.31663 -0.31533 -0.30162 Alpha occ. eigenvalues -- -0.30037 -0.29644 -0.29370 -0.29222 -0.29184 Alpha occ. eigenvalues -- -0.29159 -0.28845 -0.28339 -0.28040 -0.27757 Alpha occ. eigenvalues -- -0.26707 -0.22593 -0.21813 -0.21711 -0.20875 Alpha occ. eigenvalues -- -0.20744 -0.20633 -0.20388 -0.20325 -0.18683 Alpha occ. eigenvalues -- -0.17600 -0.15893 Alpha virt. eigenvalues -- -0.07539 -0.05182 -0.04238 -0.03958 -0.03187 Alpha virt. eigenvalues -- -0.02728 -0.02646 -0.02457 -0.02345 0.00058 Alpha virt. eigenvalues -- 0.00594 0.01641 0.03049 0.03183 0.04029 Alpha virt. eigenvalues -- 0.04280 0.04311 0.04772 0.05290 0.05371 Alpha virt. eigenvalues -- 0.05676 0.05794 0.05977 0.06082 0.06618 Alpha virt. eigenvalues -- 0.06733 0.06847 0.07153 0.07794 0.07896 Alpha virt. eigenvalues -- 0.08153 0.08423 0.08442 0.09164 0.09476 Alpha virt. eigenvalues -- 0.09639 0.09905 0.10234 0.10673 0.10757 Alpha virt. eigenvalues -- 0.10889 0.11082 0.11257 0.11548 0.12107 Alpha virt. eigenvalues -- 0.12247 0.12422 0.12491 0.12839 0.13426 Alpha virt. eigenvalues -- 0.13567 0.13735 0.13886 0.14291 0.14885 Alpha virt. eigenvalues -- 0.15111 0.15324 0.15524 0.15825 0.16660 Alpha virt. eigenvalues -- 0.16932 0.16991 0.17870 0.17918 0.18053 Alpha virt. eigenvalues -- 0.18136 0.18332 0.18627 0.18704 0.18872 Alpha virt. eigenvalues -- 0.19601 0.20046 0.20624 0.20904 0.21314 Alpha virt. eigenvalues -- 0.21398 0.21593 0.22299 0.22706 0.22751 Alpha virt. eigenvalues -- 0.22869 0.22895 0.23458 0.24187 0.24345 Alpha virt. eigenvalues -- 0.24380 0.24850 0.25388 0.26057 0.26082 Alpha virt. eigenvalues -- 0.26354 0.26482 0.26775 0.27073 0.27323 Alpha virt. eigenvalues -- 0.27397 0.27483 0.28231 0.28505 0.28737 Alpha virt. eigenvalues -- 0.29031 0.29228 0.29412 0.29565 0.29685 Alpha virt. eigenvalues -- 0.29752 0.30297 0.30481 0.30577 0.30765 Alpha virt. eigenvalues -- 0.30997 0.31095 0.31416 0.31710 0.31838 Alpha virt. eigenvalues -- 0.31857 0.32126 0.32406 0.32727 0.32995 Alpha virt. eigenvalues -- 0.33300 0.34197 0.34399 0.34685 0.34789 Alpha virt. eigenvalues -- 0.35189 0.35599 0.36041 0.36239 0.36710 Alpha virt. eigenvalues -- 0.36886 0.38103 0.38231 0.38233 0.39150 Alpha virt. eigenvalues -- 0.39299 0.39493 0.39578 0.39917 0.39928 Alpha virt. eigenvalues -- 0.40185 0.40199 0.41014 0.41215 0.41412 Alpha virt. eigenvalues -- 0.41575 0.42139 0.42258 0.42405 0.42693 Alpha virt. eigenvalues -- 0.42953 0.43276 0.43357 0.43538 0.44077 Alpha virt. eigenvalues -- 0.44416 0.44679 0.45100 0.45221 0.45683 Alpha virt. eigenvalues -- 0.45708 0.46419 0.46672 0.46890 0.47078 Alpha virt. eigenvalues -- 0.47594 0.47958 0.48117 0.48204 0.48720 Alpha virt. eigenvalues -- 0.48825 0.49376 0.49546 0.49590 0.49958 Alpha virt. eigenvalues -- 0.50313 0.50428 0.50716 0.50868 0.51176 Alpha virt. eigenvalues -- 0.51261 0.51324 0.51496 0.51620 0.51734 Alpha virt. eigenvalues -- 0.52126 0.52366 0.52608 0.52624 0.52921 Alpha virt. eigenvalues -- 0.52946 0.53106 0.53512 0.54171 0.54241 Alpha virt. eigenvalues -- 0.54397 0.54720 0.55201 0.55303 0.55359 Alpha virt. eigenvalues -- 0.55595 0.55840 0.55892 0.56292 0.56525 Alpha virt. eigenvalues -- 0.56768 0.56785 0.57223 0.57568 0.57608 Alpha virt. eigenvalues -- 0.57745 0.57862 0.57986 0.58651 0.59011 Alpha virt. eigenvalues -- 0.59232 0.59530 0.59597 0.59812 0.60035 Alpha virt. eigenvalues -- 0.60113 0.60541 0.60665 0.60881 0.61166 Alpha virt. eigenvalues -- 0.61353 0.61492 0.61899 0.61929 0.62023 Alpha virt. eigenvalues -- 0.62438 0.63008 0.63087 0.63253 0.63563 Alpha virt. eigenvalues -- 0.63913 0.63954 0.64328 0.64397 0.65181 Alpha virt. eigenvalues -- 0.65344 0.65837 0.65943 0.66388 0.66674 Alpha virt. eigenvalues -- 0.67015 0.67352 0.67435 0.67760 0.68033 Alpha virt. eigenvalues -- 0.68894 0.68992 0.69212 0.69340 0.69642 Alpha virt. eigenvalues -- 0.69645 0.70485 0.70682 0.70876 0.71588 Alpha virt. eigenvalues -- 0.71915 0.72050 0.72438 0.72815 0.73208 Alpha virt. eigenvalues -- 0.73375 0.73583 0.73653 0.74310 0.74767 Alpha virt. eigenvalues -- 0.74772 0.74942 0.75817 0.75938 0.76478 Alpha virt. eigenvalues -- 0.76799 0.76935 0.77080 0.77716 0.78094 Alpha virt. eigenvalues -- 0.78483 0.78593 0.78754 0.79041 0.79216 Alpha virt. eigenvalues -- 0.79824 0.80016 0.80208 0.80649 0.81135 Alpha virt. eigenvalues -- 0.81151 0.81327 0.81681 0.82167 0.82385 Alpha virt. eigenvalues -- 0.83005 0.83072 0.83278 0.83970 0.84850 Alpha virt. eigenvalues -- 0.84875 0.85654 0.86155 0.86719 0.86889 Alpha virt. eigenvalues -- 0.87473 0.87616 0.88743 0.89022 0.89123 Alpha virt. eigenvalues -- 0.89275 0.90180 0.90766 0.90894 0.91310 Alpha virt. eigenvalues -- 0.91983 0.91989 0.92368 0.92622 0.92936 Alpha virt. eigenvalues -- 0.93009 0.93658 0.94184 0.94529 0.95037 Alpha virt. eigenvalues -- 0.95280 0.95337 0.95926 0.96275 0.96292 Alpha virt. eigenvalues -- 0.96777 0.96869 0.97554 0.97570 0.97794 Alpha virt. eigenvalues -- 0.98282 0.98599 0.98775 0.99649 0.99934 Alpha virt. eigenvalues -- 0.99979 1.00566 1.01225 1.01615 1.01644 Alpha virt. eigenvalues -- 1.02224 1.02230 1.02998 1.03533 1.04084 Alpha virt. eigenvalues -- 1.04179 1.04310 1.04884 1.05121 1.05795 Alpha virt. eigenvalues -- 1.05941 1.06225 1.06715 1.07709 1.08025 Alpha virt. eigenvalues -- 1.08761 1.08797 1.09125 1.09274 1.10048 Alpha virt. eigenvalues -- 1.10578 1.10864 1.11131 1.11409 1.11665 Alpha virt. eigenvalues -- 1.11903 1.12191 1.13185 1.13198 1.13367 Alpha virt. eigenvalues -- 1.13444 1.14219 1.14480 1.14645 1.15453 Alpha virt. eigenvalues -- 1.15833 1.15900 1.16470 1.16550 1.16692 Alpha virt. eigenvalues -- 1.17377 1.17597 1.17939 1.18333 1.18613 Alpha virt. eigenvalues -- 1.19060 1.19525 1.19694 1.19954 1.20394 Alpha virt. eigenvalues -- 1.20660 1.21269 1.21596 1.22217 1.22346 Alpha virt. eigenvalues -- 1.22537 1.22985 1.23002 1.23712 1.23904 Alpha virt. eigenvalues -- 1.23950 1.24395 1.25763 1.25855 1.26699 Alpha virt. eigenvalues -- 1.27085 1.27110 1.27261 1.27980 1.28262 Alpha virt. eigenvalues -- 1.28582 1.28682 1.29270 1.29444 1.29675 Alpha virt. eigenvalues -- 1.30046 1.30660 1.30976 1.31073 1.31187 Alpha virt. eigenvalues -- 1.31454 1.32038 1.32531 1.32556 1.33071 Alpha virt. eigenvalues -- 1.33164 1.33523 1.33830 1.33832 1.34444 Alpha virt. eigenvalues -- 1.35000 1.36558 1.36583 1.36797 1.37599 Alpha virt. eigenvalues -- 1.37920 1.38610 1.39116 1.39493 1.40067 Alpha virt. eigenvalues -- 1.40208 1.41007 1.41445 1.42342 1.42608 Alpha virt. eigenvalues -- 1.42851 1.42892 1.43715 1.43841 1.44210 Alpha virt. eigenvalues -- 1.44422 1.44811 1.45417 1.45846 1.46989 Alpha virt. eigenvalues -- 1.47453 1.47869 1.49176 1.49240 1.50278 Alpha virt. eigenvalues -- 1.51625 1.52676 1.52949 1.53491 1.54299 Alpha virt. eigenvalues -- 1.54812 1.55563 1.57031 1.59115 1.59341 Alpha virt. eigenvalues -- 1.60212 1.60473 1.60715 1.61377 1.61439 Alpha virt. eigenvalues -- 1.61999 1.62541 1.62654 1.62957 1.63883 Alpha virt. eigenvalues -- 1.64310 1.64920 1.65559 1.65685 1.67016 Alpha virt. eigenvalues -- 1.67279 1.67990 1.68852 1.69237 1.69338 Alpha virt. eigenvalues -- 1.69432 1.70715 1.71424 1.71454 1.72170 Alpha virt. eigenvalues -- 1.72217 1.73110 1.73457 1.73868 1.74331 Alpha virt. eigenvalues -- 1.74741 1.75891 1.76192 1.76301 1.76885 Alpha virt. eigenvalues -- 1.77120 1.77342 1.77344 1.78156 1.78741 Alpha virt. eigenvalues -- 1.79267 1.79677 1.79967 1.80677 1.80803 Alpha virt. eigenvalues -- 1.81127 1.81875 1.82426 1.82588 1.83196 Alpha virt. eigenvalues -- 1.83892 1.85023 1.85251 1.85455 1.86020 Alpha virt. eigenvalues -- 1.86047 1.86472 1.86868 1.87300 1.88099 Alpha virt. eigenvalues -- 1.88116 1.89281 1.89709 1.89886 1.90326 Alpha virt. eigenvalues -- 1.90736 1.91688 1.92278 1.92295 1.93445 Alpha virt. eigenvalues -- 1.93472 1.93984 1.94035 1.94582 1.95092 Alpha virt. eigenvalues -- 1.95614 1.95853 1.96752 1.97238 1.98445 Alpha virt. eigenvalues -- 1.98728 1.99142 2.00023 2.00746 2.01955 Alpha virt. eigenvalues -- 2.05505 2.06060 2.09534 2.10441 2.10610 Alpha virt. eigenvalues -- 2.10928 2.11010 2.11689 2.11858 2.12094 Alpha virt. eigenvalues -- 2.13264 2.14061 2.14378 2.14503 2.14543 Alpha virt. eigenvalues -- 2.14760 2.15218 2.15667 2.15998 2.16097 Alpha virt. eigenvalues -- 2.16277 2.16825 2.17011 2.17589 2.17751 Alpha virt. eigenvalues -- 2.18428 2.18496 2.19122 2.19337 2.19648 Alpha virt. eigenvalues -- 2.20096 2.20197 2.20359 2.20513 2.22040 Alpha virt. eigenvalues -- 2.22426 2.22969 2.23038 2.23738 2.24256 Alpha virt. eigenvalues -- 2.25060 2.25156 2.25888 2.26170 2.26304 Alpha virt. eigenvalues -- 2.27254 2.27259 2.27807 2.27848 2.28000 Alpha virt. eigenvalues -- 2.28487 2.28501 2.28859 2.29927 2.30249 Alpha virt. eigenvalues -- 2.30629 2.31153 2.32222 2.32762 2.32912 Alpha virt. eigenvalues -- 2.34290 2.35016 2.35438 2.35793 2.37175 Alpha virt. eigenvalues -- 2.37201 2.37705 2.38577 2.38782 2.38941 Alpha virt. eigenvalues -- 2.39148 2.39826 2.40680 2.40747 2.41355 Alpha virt. eigenvalues -- 2.41915 2.45354 2.45395 2.47488 2.48124 Alpha virt. eigenvalues -- 2.48373 2.48403 2.48746 2.49075 2.49544 Alpha virt. eigenvalues -- 2.49820 2.50824 2.52066 2.52461 2.52542 Alpha virt. eigenvalues -- 2.53177 2.53346 2.53491 2.54329 2.54599 Alpha virt. eigenvalues -- 2.54901 2.55490 2.55587 2.56498 2.56603 Alpha virt. eigenvalues -- 2.57360 2.57629 2.58061 2.60355 2.60861 Alpha virt. eigenvalues -- 2.61965 2.63221 2.63313 2.64043 2.65023 Alpha virt. eigenvalues -- 2.65355 2.67290 2.67673 2.68263 2.69029 Alpha virt. eigenvalues -- 2.69149 2.69831 2.69911 2.71875 2.71998 Alpha virt. eigenvalues -- 2.73419 2.73876 2.75108 2.75374 2.76907 Alpha virt. eigenvalues -- 2.77634 2.78344 2.78653 2.79698 2.79813 Alpha virt. eigenvalues -- 2.79823 2.81358 2.81420 2.82791 2.83152 Alpha virt. eigenvalues -- 2.83460 2.84609 2.84969 2.85764 2.86285 Alpha virt. eigenvalues -- 2.87119 2.87267 2.88444 2.88877 2.89668 Alpha virt. eigenvalues -- 2.90296 2.90677 2.91576 2.92142 2.92825 Alpha virt. eigenvalues -- 2.93698 2.94642 2.94837 2.97212 2.97912 Alpha virt. eigenvalues -- 2.98434 2.98561 2.99335 2.99637 3.01763 Alpha virt. eigenvalues -- 3.02209 3.02408 3.03183 3.03816 3.04062 Alpha virt. eigenvalues -- 3.04573 3.05607 3.06074 3.06372 3.06465 Alpha virt. eigenvalues -- 3.07331 3.07593 3.08145 3.09044 3.09059 Alpha virt. eigenvalues -- 3.09681 3.10082 3.10266 3.11095 3.11340 Alpha virt. eigenvalues -- 3.12058 3.12643 3.12763 3.13753 3.14020 Alpha virt. eigenvalues -- 3.14244 3.14747 3.14919 3.16312 3.16869 Alpha virt. eigenvalues -- 3.17433 3.18414 3.18505 3.18883 3.19277 Alpha virt. eigenvalues -- 3.19776 3.19925 3.20131 3.20856 3.21008 Alpha virt. eigenvalues -- 3.21815 3.22372 3.22699 3.22831 3.23657 Alpha virt. eigenvalues -- 3.23755 3.24139 3.24460 3.24544 3.25143 Alpha virt. eigenvalues -- 3.25668 3.26702 3.26789 3.27322 3.27437 Alpha virt. eigenvalues -- 3.27981 3.28414 3.29138 3.29449 3.29845 Alpha virt. eigenvalues -- 3.30666 3.31134 3.31873 3.32449 3.32927 Alpha virt. eigenvalues -- 3.33243 3.33744 3.34468 3.34783 3.35884 Alpha virt. eigenvalues -- 3.35920 3.36741 3.36843 3.37402 3.37635 Alpha virt. eigenvalues -- 3.37745 3.38445 3.38983 3.39412 3.39478 Alpha virt. eigenvalues -- 3.40019 3.40221 3.40450 3.40793 3.40831 Alpha virt. eigenvalues -- 3.41510 3.41667 3.41939 3.42065 3.42797 Alpha virt. eigenvalues -- 3.43189 3.43433 3.43884 3.44029 3.44601 Alpha virt. eigenvalues -- 3.44925 3.45051 3.45357 3.45804 3.46609 Alpha virt. eigenvalues -- 3.46658 3.47449 3.47846 3.48481 3.48803 Alpha virt. eigenvalues -- 3.48889 3.49521 3.49782 3.50117 3.50188 Alpha virt. eigenvalues -- 3.51126 3.51648 3.51839 3.52549 3.53181 Alpha virt. eigenvalues -- 3.54062 3.54298 3.55670 3.55985 3.56240 Alpha virt. eigenvalues -- 3.56905 3.56969 3.57482 3.57702 3.58579 Alpha virt. eigenvalues -- 3.58686 3.58840 3.59098 3.59639 3.60167 Alpha virt. eigenvalues -- 3.60601 3.61645 3.61820 3.62434 3.63152 Alpha virt. eigenvalues -- 3.64305 3.64381 3.64907 3.65179 3.65662 Alpha virt. eigenvalues -- 3.65928 3.66790 3.67755 3.68649 3.68902 Alpha virt. eigenvalues -- 3.69149 3.69350 3.69973 3.70731 3.70868 Alpha virt. eigenvalues -- 3.70982 3.71314 3.71517 3.72278 3.72582 Alpha virt. eigenvalues -- 3.73219 3.74023 3.74536 3.74825 3.75187 Alpha virt. eigenvalues -- 3.75835 3.76007 3.76475 3.76700 3.78340 Alpha virt. eigenvalues -- 3.78685 3.79012 3.79542 3.80586 3.81634 Alpha virt. eigenvalues -- 3.82313 3.83099 3.84235 3.84596 3.85146 Alpha virt. eigenvalues -- 3.85620 3.86233 3.86269 3.86839 3.87690 Alpha virt. eigenvalues -- 3.87884 3.88986 3.89789 3.90050 3.92720 Alpha virt. eigenvalues -- 3.93589 3.95238 3.95306 3.97913 3.99080 Alpha virt. eigenvalues -- 4.00805 4.00866 4.01137 4.01399 4.02541 Alpha virt. eigenvalues -- 4.03366 4.04046 4.04364 4.05054 4.05304 Alpha virt. eigenvalues -- 4.07505 4.08090 4.09342 4.09412 4.09779 Alpha virt. eigenvalues -- 4.10067 4.10421 4.11116 4.11930 4.12404 Alpha virt. eigenvalues -- 4.12803 4.12962 4.13696 4.14157 4.14554 Alpha virt. eigenvalues -- 4.14889 4.15015 4.16248 4.17039 4.17383 Alpha virt. eigenvalues -- 4.17812 4.17841 4.20004 4.20061 4.21767 Alpha virt. eigenvalues -- 4.21944 4.22087 4.23213 4.25012 4.25339 Alpha virt. eigenvalues -- 4.26043 4.27158 4.27839 4.28197 4.28895 Alpha virt. eigenvalues -- 4.29214 4.31114 4.32244 4.41044 4.42061 Alpha virt. eigenvalues -- 4.43912 4.44570 4.51047 4.51088 4.52101 Alpha virt. eigenvalues -- 4.52992 4.60971 4.61101 4.63110 4.63149 Alpha virt. eigenvalues -- 4.76176 4.76300 4.77431 4.77670 4.78040 Alpha virt. eigenvalues -- 4.78324 4.79545 4.80553 5.17198 5.17222 Alpha virt. eigenvalues -- 5.18209 5.18413 5.53444 7.23803 7.24818 Alpha virt. eigenvalues -- 11.12475 11.30085 11.36877 13.86186 13.86993 Alpha virt. eigenvalues -- 14.13413 14.13798 14.27427 14.29859 23.40480 Alpha virt. eigenvalues -- 23.41686 23.41936 23.44945 23.75801 23.75980 Alpha virt. eigenvalues -- 23.76210 23.76228 23.77343 23.77687 23.77749 Alpha virt. eigenvalues -- 23.79412 23.83833 23.84006 23.84720 23.86358 Alpha virt. eigenvalues -- 23.93618 23.93743 23.94689 23.95457 23.97948 Alpha virt. eigenvalues -- 23.99148 23.99792 24.00015 24.00609 24.00706 Alpha virt. eigenvalues -- 24.01242 24.01813 24.02522 24.02906 24.03527 Alpha virt. eigenvalues -- 24.03941 24.11694 24.12112 24.13066 24.13720 Alpha virt. eigenvalues -- 140.67909 163.09598 163.10767 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.166550 2 P 0.166513 3 C -0.262597 4 C 0.104248 5 C -0.175227 6 H 0.026813 7 C 0.144646 8 C -0.173517 9 H 0.027882 10 C 0.117404 11 C -0.277739 12 H 0.111097 13 C -0.251790 14 H 0.100014 15 C -0.273998 16 H 0.119617 17 C -0.284007 18 C 0.114139 19 C -0.209600 20 H 0.021970 21 C 0.168596 22 C -0.170309 23 H 0.020098 24 C 0.148587 25 C -0.253512 26 H 0.118170 27 C -0.249564 28 H 0.093990 29 C -0.253204 30 H 0.125434 31 C -0.262797 32 C 0.104232 33 C -0.175279 34 H 0.026805 35 C 0.144689 36 C -0.173549 37 H 0.027877 38 C 0.117557 39 C -0.277670 40 H 0.111054 41 C -0.251789 42 H 0.100007 43 C -0.273980 44 H 0.119634 45 C -0.284082 46 C 0.114084 47 C -0.209518 48 H 0.021956 49 C 0.168487 50 C -0.170142 51 H 0.020095 52 C 0.148496 53 C -0.253480 54 H 0.118184 55 C -0.249537 56 H 0.096211 57 C -0.253160 58 H 0.125409 59 Si -0.001086 60 H 0.082835 61 H 0.093998 62 H 0.071315 63 H 0.117732 64 H 0.091268 65 H 0.089211 66 H 0.122682 67 H 0.080881 68 H 0.070232 69 H 0.107439 70 H 0.082843 71 H 0.096223 72 H 0.076665 73 H 0.099908 74 H 0.070236 75 H 0.107456 76 H 0.076661 77 H 0.099917 78 H 0.122667 79 H 0.080900 80 H 0.071305 81 H 0.117732 82 H 0.091262 83 H 0.089222 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.166550 2 P 0.166513 3 C -0.262597 4 C 0.104248 5 C -0.148414 7 C 0.144646 8 C -0.145635 10 C 0.117404 11 C 0.036925 13 C 0.028707 15 C 0.034656 17 C -0.284007 18 C 0.114139 19 C -0.187630 21 C 0.168596 22 C -0.150211 24 C 0.148587 25 C 0.041230 27 C 0.023492 29 C 0.049901 31 C -0.262797 32 C 0.104232 33 C -0.148474 35 C 0.144689 36 C -0.145673 38 C 0.117557 39 C 0.036947 41 C 0.028697 43 C 0.034702 45 C -0.284082 46 C 0.114084 47 C -0.187562 49 C 0.168487 50 C -0.150047 52 C 0.148496 53 C 0.041281 55 C 0.023508 57 C 0.049942 59 Si -0.001086 Electronic spatial extent (au): = 22633.4707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 2.1697 Z= -0.0016 Tot= 2.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -236.3283 YY= -250.6884 ZZ= -251.6381 XY= -0.0032 XZ= 5.4886 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8900 YY= -4.4701 ZZ= -5.4199 XY= -0.0032 XZ= 5.4886 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0070 YYY= 80.0349 ZZZ= -0.0120 XYY= 0.0308 XXY= -54.5181 XXZ= -0.0221 XZZ= 0.0227 YZZ= 5.1176 YYZ= -0.0153 XYZ= -13.4555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18381.6813 YYYY= -9132.3933 ZZZZ= -2851.0202 XXXY= -0.3457 XXXZ= -56.3955 YYYX= 0.0380 YYYZ= -0.0058 ZZZX= 31.7460 ZZZY= -0.0032 XXYY= -4656.8620 XXZZ= -3655.6062 YYZZ= -1984.6713 XXYZ= 0.1604 YYXZ= 147.5581 ZZXY= -0.0421 N-N= 5.239915192473D+03 E-N=-1.603936617072D+04 KE= 2.362485017952D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 4 19:19:57 2016, MaxMem= 2147483648 cpu: 9.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l9999.exe) 1\1\ RAL UV 2000-SLATER\FOpt\RB97D\6-311G(2d,p)/Auto\C36H44P2Si1\KJI\0 4-Jul-2016\0\\#p opt b97d/6-311g(2d,p)/auto guess=read geom=checkpoint \\mespsi_plan_6311g\\0,1\P,-1.7101170954,-0.8691471337,0.585033527\P,1 .6648207796,-1.106015381,-0.2317967692\C,-3.399770673,-1.5093521126,0. 2710073943\C,-3.7119097663,-2.4855450066,-0.7124191171\C,-5.0459473089 ,-2.8776409697,-0.8805119849\H,-5.2776416257,-3.6191550706,-1.64594153 37\C,-6.0878423321,-2.3402260568,-0.1199203383\C,-5.7655118266,-1.3734 498607,0.8362189489\H,-6.560817444,-0.9337702054,1.439187113\C,-4.4488 534355,-0.9516272213,1.0532970085\C,-2.6839555703,-3.1152398997,-1.626 3875015\H,-1.9502167656,-2.3784277888,-1.978153869\C,-7.5124713903,-2. 8070734873,-0.3109909152\H,-7.7138334952,-3.7060990726,0.2914896927\C, -4.2029208964,0.1013801975,2.1133656607\H,-3.8914153089,1.0561609783,1 .6684573839\C,-1.6889541596,0.9206207584,0.187635653\C,-2.3697199092,1 .4660737687,-0.9326328197\C,-2.3451151497,2.8514637464,-1.1270848394\H ,-2.8664278335,3.2633475722,-1.9924800939\C,-1.6682025857,3.7170790581 ,-0.2631977872\C,-1.0018225387,3.1617002876,0.8304570175\H,-0.45975381 2,3.8149561768,1.5134974866\C,-1.0038281227,1.7861017945,1.0789274579\ C,-3.1312698327,0.6260512557,-1.9330271756\H,-4.1164802489,0.336209881 ,-1.5449749045\C,-1.6436480136,5.2038786869,-0.5285439776\H,-2.6525566 87,5.5862393605,-0.7364581553\C,-0.2954422849,1.2698289126,2.308806719 4\H,0.4513967775,0.513480897,2.0459403765\C,3.3179052006,-1.7050809177 ,0.2897804106\C,3.5827558237,-2.3262251694,1.53940143\C,4.893764277,-2 .7176626282,1.8388243021\H,5.0896830996,-3.1831723809,2.8054288309\C,5 .9577628272,-2.5155130205,0.9556944542\C,5.6824389106,-1.8939877861,-0 .2652163615\H,6.4960703278,-1.719169041,-0.9700867079\C,4.3900220829,- 1.4912945189,-0.6204286986\C,2.5287785197,-2.5666173074,2.5976204234\H ,1.8419114172,-1.7147895019,2.6850344573\C,7.3551892537,-2.9751776378, 1.3020070276\H,7.4996150712,-4.0309452081,1.025833118\C,4.1951070117,- 0.8262249502,-1.9668138037\H,3.9430378667,0.2373820603,-1.8582489884\C ,1.7498778824,0.7142088192,-0.435554335\C,2.471321296,1.5532691689,0.4 540958599\C,2.5280169365,2.9259386683,0.1889813085\H,3.0801854878,3.56 5396368,0.8792923702\C,1.8937505226,3.5022677333,-0.9152602172\C,1.186 28936,2.6616735114,-1.7763437644\H,0.6760938625,3.088329566,-2.6393562 178\C,1.1070647351,1.2820441118,-1.5656969325\C,3.1927654136,1.0405747 821,1.6800885401\H,4.1561576589,0.5848817328,1.4165693716\C,1.95709923 51,4.993652768,-1.1462219856\H,1.3568435478,5.5310336239,-0.397960672\ C,0.358487246,0.4367065448,-2.5686891721\H,-0.4280382619,-0.1494349336 ,-2.0820894113\Si,-0.0625917786,-2.3265662079,0.4008019463\H,1.5717645 781,5.258409728,-2.1386530772\H,2.9883895655,5.3640099962,-1.064909091 4\H,5.1085251651,-0.906320741,-2.5685440294\H,3.3666023353,-1.29191836 13,-2.5187476765\H,7.5447672906,-2.8900523692,2.3800984368\H,8.1110619 389,-2.3867647826,0.766349498\H,1.9101975335,-3.442394946,2.3593728557 \H,3.0016819342,-2.7420433738,3.5721691108\H,0.2118622291,2.0881176956 ,2.8333915046\H,-1.0077350871,0.7909896526,2.9962898435\H,-1.235308511 4,5.7534405289,0.3286268078\H,-1.0197898122,5.4345322702,-1.404091318\ H,-3.2779094847,1.1883350385,-2.8634466127\H,-2.6011188106,-0.30302070 72,-2.1662175218\H,-0.1059653547,1.0685892424,-3.3349479899\H,1.035469 8112,-0.2791479356,-3.0570806858\H,3.3799002932,1.8646077302,2.3795880 108\H,2.6124875963,0.2690310747,2.1964372251\H,-2.1143434683,-3.901040 8642,-1.1121368113\H,-3.175801051,-3.5687747587,-2.4961911817\H,-5.113 4372936,0.2730664078,2.7001447145\H,-3.3970378767,-0.2071799166,2.7940 066858\H,-7.7075914721,-3.0656823109,-1.3600435105\H,-8.2283832667,-2. 0347060327,-0.0020855575\\Version=ES64L-G09RevE.01\State=1-A\HF=-2369. 9322848\RMSD=5.291e-09\RMSF=2.605e-06\Dipole=0.0242091,0.8417601,-0.13 97806\Quadrupole=6.8318941,-3.3656765,-3.4662177,0.4856976,4.6961911,- 0.1646896\PG=C01 [X(C36H44P2Si1)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 3 days 4 hours 36 minutes 31.2 seconds. File lengths (MBytes): RWF= 1031 Int= 0 D2E= 0 Chk= 304 Scr= 1 Normal termination of Gaussian 09 at Mon Jul 4 19:20:00 2016.