/usr/local/Chem-Apps/rung09_d01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_d01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe "/scratch/kji/LSF_82436/Gau-289297.inp" -scrdir="/scratch/kji/LSF_82436/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe PID= 289298. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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-G09RevD.01 24-Apr-2013 4-Feb-2016 ****************************************** %chk=dippgepyrscan190.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 ---------------------------------------------------------------------- #p opt=tight int=ultrafine b97d/6-311g(2d,p)/auto geom=checkpoint gues s=read ---------------------------------------------------------------------- 1/4=163840,7=10,14=-1,18=20,19=15,26=4,29=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=-42,75=-5,82=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=163840,7=10,14=-1,18=20,19=15,26=4/3(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=-42,75=-5,82=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=163840,7=10,14=-1,18=20,19=15,26=4/3(-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 Thu Feb 4 14:50:19 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l101.exe) ---------------- dippgepyrscan190 ---------------- Structure from the checkpoint file: "dippgepyrscan190.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-2.1661688163,0.206492168,-0.9634366071 P,0,1.4855833113,0.2466574216,0.5019842043 C,0,-2.5523814485,1.2199673203,0.5506279579 C,0,-3.1167530507,2.5086325571,0.2894115841 C,0,-3.6511775147,3.245573029,1.3512492746 H,0,-4.098406943,4.2164597704,1.1591947962 C,0,-3.6256780382,2.7566909707,2.6562759187 C,0,-3.0071725351,1.5413742211,2.9165774682 H,0,-2.9571698214,1.1763112164,3.9397706413 C,0,-2.4390072221,0.7669710099,1.8929233372 C,0,-3.1826644215,3.1096180315,-1.1221628577 H,0,-2.3386155543,2.7116209707,-1.6999219682 C,0,-4.4764078241,2.6796734493,-1.8458082611 H,0,-4.4954984968,1.5961787793,-1.9976946521 H,0,-4.5428899648,3.167628155,-2.8281426758 H,0,-5.3542074093,2.9718899522,-1.2537971334 C,0,-3.0615831706,4.6472292244,-1.1575506778 H,0,-3.972808822,5.1330729403,-0.7856067855 H,0,-2.9186739415,4.9731735292,-2.195935806 H,0,-2.2154872515,5.0074289413,-0.5603674773 C,0,-1.7159013963,-0.5068973946,2.324697792 H,0,-1.2068087745,-0.9264029224,1.4520045682 C,0,-0.6484330289,-0.1951214167,3.3970376465 H,0,0.0887710254,0.5250683426,3.0286811685 H,0,-0.1260919027,-1.1188890183,3.6726026795 H,0,-1.1121366033,0.2047714914,4.3075631544 C,0,-2.6819596813,-1.5667501899,2.8911214074 H,0,-3.1927116478,-1.1725419548,3.7804678155 H,0,-2.1191648253,-2.4598124411,3.1904018036 H,0,-3.4356331699,-1.8637590634,2.1611891092 C,0,-2.7926496898,-1.5159271999,-0.6552641874 C,0,-2.0203899695,-2.6790464258,-0.9444805211 C,0,-2.5372718775,-3.9412653338,-0.6251803241 H,0,-1.935780271,-4.8251241923,-0.8171315617 C,0,-3.8210591893,-4.0895438132,-0.1061865481 C,0,-4.6205041365,-2.9630623483,0.0494684974 H,0,-5.6446824916,-3.0732085814,0.3986108518 C,0,-4.1410477555,-1.6761305929,-0.2286987478 C,0,-0.7240807824,-2.6193765375,-1.7286117177 H,0,-0.1259737421,-1.7679283576,-1.308554318 C,0,0.1991279126,-3.8407746546,-1.6275301643 H,0,0.3453757219,-4.1547503766,-0.5909846145 H,0,1.1769902908,-3.5899503437,-2.0512055413 H,0,-0.2188285617,-4.6818442121,-2.1983998289 C,0,-1.0182424197,-2.3171664402,-3.2156697974 H,0,-1.5759228641,-3.1613884595,-3.6427695066 H,0,-0.0823183898,-2.1924393489,-3.7748359217 H,0,-1.6234397462,-1.4120669682,-3.3401866924 C,0,-5.1464083427,-0.5282633045,-0.118249911 H,0,-4.6314982746,0.4184281901,-0.2638441709 C,0,-6.1842492245,-0.6554967877,-1.2534492048 H,0,-5.6893776747,-0.6743103001,-2.2326223932 H,0,-6.8770724069,0.1963156406,-1.2265427556 H,0,-6.7664187045,-1.5802359447,-1.1456174554 C,0,-5.8359171357,-0.4409910116,1.2559924684 H,0,-6.4048850872,-1.3522720772,1.4809519349 H,0,-6.5369600892,0.4039393899,1.2635381605 H,0,-5.098740173,-0.2850513216,2.0511773182 C,0,2.7174172812,1.6462571546,0.3982065961 C,0,3.9896875717,1.474327277,1.0075289281 C,0,4.9627686794,2.472153791,0.8521469265 H,0,5.9452929338,2.3200599909,1.2950364805 C,0,4.6927249111,3.6466510673,0.1617409148 C,0,3.4039065035,3.8708997596,-0.3221072331 H,0,3.1790809489,4.823959952,-0.7910921413 C,0,2.4002282421,2.9029449234,-0.1937525574 C,0,4.3374417029,0.2997494328,1.9242006379 H,0,3.4503794332,-0.3271404953,2.0339953299 C,0,5.470715587,-0.5842767203,1.3730244823 H,0,5.186589861,-1.0478348297,0.4242571405 H,0,5.7075119782,-1.3817570423,2.0901136659 H,0,6.3805930255,0.0103512879,1.2134704728 C,0,4.6846083888,0.8077069153,3.3400623033 H,0,5.5979974034,1.4162988185,3.3305551992 H,0,4.850567067,-0.045353227,4.0119831976 H,0,3.869691669,1.4204167575,3.7453780649 C,0,0.9609582041,3.2762822696,-0.5332869778 H,0,0.4770421943,2.3913649955,-1.0159767327 C,0,0.191050772,3.5654522463,0.7696541999 H,0,0.2308078544,2.7181918078,1.4629465079 H,0,-0.8611051286,3.7819960975,0.5663066161 H,0,0.6454296103,4.4356979133,1.2608117346 C,0,0.7789323049,4.4172737306,-1.5426200089 H,0,1.0901950304,5.3763432635,-1.1106584448 H,0,-0.2799222169,4.5041620625,-1.8088909432 H,0,1.3623303319,4.2409416803,-2.4541797925 C,0,2.4773322737,-1.2329594676,-0.1344620356 C,0,2.450718258,-2.4131110577,0.6684151033 C,0,3.1156150581,-3.5652465423,0.2353771779 H,0,3.0839537548,-4.4565775836,0.85747301 C,0,3.8170294282,-3.5877638774,-0.9643164109 C,0,3.8683368589,-2.4356067738,-1.7394913191 H,0,4.4365594838,-2.4425304561,-2.6665501565 C,0,3.2221656864,-1.2509357001,-1.3538662154 C,0,1.7673452556,-2.481432743,2.032631643 H,0,1.4567531521,-1.465238285,2.2932075811 C,0,0.4983395799,-3.3508844264,1.9926600341 H,0,-0.2372776458,-2.9592879786,1.2824870284 H,0,0.0296441671,-3.3804709398,2.9847948248 H,0,0.7432583211,-4.3817004401,1.7031556272 C,0,2.7252961825,-2.9597224712,3.142196976 H,0,3.0217566666,-4.0065344509,2.9954670998 H,0,2.2280315901,-2.8848425894,4.1185867336 H,0,3.635235709,-2.3475763742,3.1667374012 C,0,3.4305846242,-0.0477396248,-2.2756871026 H,0,2.8187163204,0.7833461234,-1.9217821923 C,0,4.8978814111,0.4277952611,-2.2286015924 H,0,5.187765895,0.6975549696,-1.2111264651 H,0,5.0236017568,1.3099656663,-2.8701211271 H,0,5.5710724512,-0.3612216613,-2.5906522789 C,0,3.019639802,-0.3415827586,-3.7330059171 H,0,3.6484413153,-1.123941752,-4.1769678145 H,0,3.1368225511,0.5670316103,-4.3385525724 H,0,1.9725483586,-0.6625395237,-3.7910593604 Ge,0,0.1660811197,0.3165089641,-1.5758167863 H,0,4.3267324237,-4.4930042107,-1.2892339948 H,0,-4.0685081593,3.3329064756,3.4666660399 H,0,-4.2045261269,-5.0787774826,0.1354488236 H,0,5.4647135779,4.4030095659,0.0347619863 Recover connectivity data from disk. NAtoms= 119 NQM= 119 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 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 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 1 1 12 1 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 1 1 12 1 1 1 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 1 1 0 1 1 1 0 0 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 12 12 1 12 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 0 1 0 0 1 0 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -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 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 12 1 1 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 12 1 1 1 12 12 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 0 0 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 1 12 12 1 12 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 0 0 1 0 1 1 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -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= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 12 1 1 1 12 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 IAtWgt= 12 1 1 1 74 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 73.9211788 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -25.2800000 -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 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 32.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Feb 4 14:50:22 2016, MaxMem= 2147483648 cpu: 21.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.8624 estimate D2E/DX2 ! ! R2 R(1,31) 1.8585 estimate D2E/DX2 ! ! R3 R(1,115) 2.4138 estimate D2E/DX2 ! ! R4 R(2,59) 1.8674 estimate D2E/DX2 ! ! R5 R(2,87) 1.8915 estimate D2E/DX2 ! ! R6 R(2,115) 2.4624 estimate D2E/DX2 ! ! R7 R(3,4) 1.4309 estimate D2E/DX2 ! ! R8 R(3,10) 1.4212 estimate D2E/DX2 ! ! R9 R(4,5) 1.3986 estimate D2E/DX2 ! ! R10 R(4,11) 1.5356 estimate D2E/DX2 ! ! R11 R(5,6) 1.0861 estimate D2E/DX2 ! ! R12 R(5,7) 1.3938 estimate D2E/DX2 ! ! R13 R(7,8) 1.3883 estimate D2E/DX2 ! ! R14 R(7,117) 1.0885 estimate D2E/DX2 ! ! R15 R(8,9) 1.0875 estimate D2E/DX2 ! ! R16 R(8,10) 1.4037 estimate D2E/DX2 ! ! R17 R(10,21) 1.5271 estimate D2E/DX2 ! ! R18 R(11,12) 1.0976 estimate D2E/DX2 ! ! R19 R(11,13) 1.5435 estimate D2E/DX2 ! ! R20 R(11,17) 1.5428 estimate D2E/DX2 ! ! R21 R(13,14) 1.0943 estimate D2E/DX2 ! ! R22 R(13,15) 1.0989 estimate D2E/DX2 ! ! R23 R(13,16) 1.0984 estimate D2E/DX2 ! ! R24 R(17,18) 1.0976 estimate D2E/DX2 ! ! R25 R(17,19) 1.0977 estimate D2E/DX2 ! ! R26 R(17,20) 1.0965 estimate D2E/DX2 ! ! R27 R(21,22) 1.094 estimate D2E/DX2 ! ! R28 R(21,23) 1.5449 estimate D2E/DX2 ! ! R29 R(21,27) 1.5419 estimate D2E/DX2 ! ! R30 R(23,24) 1.0945 estimate D2E/DX2 ! ! R31 R(23,25) 1.0964 estimate D2E/DX2 ! ! R32 R(23,26) 1.0973 estimate D2E/DX2 ! ! R33 R(27,28) 1.0987 estimate D2E/DX2 ! ! R34 R(27,29) 1.0972 estimate D2E/DX2 ! ! R35 R(27,30) 1.0904 estimate D2E/DX2 ! ! R36 R(31,32) 1.4258 estimate D2E/DX2 ! ! R37 R(31,38) 1.4233 estimate D2E/DX2 ! ! R38 R(32,33) 1.4008 estimate D2E/DX2 ! ! R39 R(32,39) 1.5162 estimate D2E/DX2 ! ! R40 R(33,34) 1.0862 estimate D2E/DX2 ! ! R41 R(33,35) 1.3926 estimate D2E/DX2 ! ! R42 R(35,36) 1.3901 estimate D2E/DX2 ! ! R43 R(35,118) 1.0881 estimate D2E/DX2 ! ! R44 R(36,37) 1.0876 estimate D2E/DX2 ! ! R45 R(36,38) 1.4012 estimate D2E/DX2 ! ! R46 R(38,49) 1.5299 estimate D2E/DX2 ! ! R47 R(39,40) 1.1221 estimate D2E/DX2 ! ! R48 R(39,41) 1.5344 estimate D2E/DX2 ! ! R49 R(39,45) 1.5457 estimate D2E/DX2 ! ! R50 R(41,42) 1.0929 estimate D2E/DX2 ! ! R51 R(41,43) 1.0948 estimate D2E/DX2 ! ! R52 R(41,44) 1.0991 estimate D2E/DX2 ! ! R53 R(45,46) 1.0982 estimate D2E/DX2 ! ! R54 R(45,47) 1.0974 estimate D2E/DX2 ! ! R55 R(45,48) 1.0959 estimate D2E/DX2 ! ! R56 R(49,50) 1.0875 estimate D2E/DX2 ! ! R57 R(49,51) 1.5434 estimate D2E/DX2 ! ! R58 R(49,55) 1.54 estimate D2E/DX2 ! ! R59 R(51,52) 1.0973 estimate D2E/DX2 ! ! R60 R(51,53) 1.0983 estimate D2E/DX2 ! ! R61 R(51,54) 1.098 estimate D2E/DX2 ! ! R62 R(55,56) 1.0976 estimate D2E/DX2 ! ! R63 R(55,57) 1.0979 estimate D2E/DX2 ! ! R64 R(55,58) 1.0955 estimate D2E/DX2 ! ! R65 R(59,60) 1.4211 estimate D2E/DX2 ! ! R66 R(59,66) 1.4249 estimate D2E/DX2 ! ! R67 R(60,61) 1.4024 estimate D2E/DX2 ! ! R68 R(60,67) 1.53 estimate D2E/DX2 ! ! R69 R(61,62) 1.0884 estimate D2E/DX2 ! ! R70 R(61,63) 1.3889 estimate D2E/DX2 ! ! R71 R(63,64) 1.3948 estimate D2E/DX2 ! ! R72 R(63,119) 1.0882 estimate D2E/DX2 ! ! R73 R(64,65) 1.0857 estimate D2E/DX2 ! ! R74 R(64,66) 1.4003 estimate D2E/DX2 ! ! R75 R(66,77) 1.5252 estimate D2E/DX2 ! ! R76 R(67,68) 1.0918 estimate D2E/DX2 ! ! R77 R(67,69) 1.5394 estimate D2E/DX2 ! ! R78 R(67,73) 1.5438 estimate D2E/DX2 ! ! R79 R(69,70) 1.0935 estimate D2E/DX2 ! ! R80 R(69,71) 1.0983 estimate D2E/DX2 ! ! R81 R(69,72) 1.0986 estimate D2E/DX2 ! ! R82 R(73,74) 1.0976 estimate D2E/DX2 ! ! R83 R(73,75) 1.0985 estimate D2E/DX2 ! ! R84 R(73,76) 1.0972 estimate D2E/DX2 ! ! R85 R(77,78) 1.1181 estimate D2E/DX2 ! ! R86 R(77,79) 1.5408 estimate D2E/DX2 ! ! R87 R(77,83) 1.5342 estimate D2E/DX2 ! ! R88 R(79,80) 1.0955 estimate D2E/DX2 ! ! R89 R(79,81) 1.0933 estimate D2E/DX2 ! ! R90 R(79,82) 1.0977 estimate D2E/DX2 ! ! R91 R(83,84) 1.0969 estimate D2E/DX2 ! ! R92 R(83,85) 1.0953 estimate D2E/DX2 ! ! R93 R(83,86) 1.0965 estimate D2E/DX2 ! ! R94 R(87,88) 1.4276 estimate D2E/DX2 ! ! R95 R(87,94) 1.429 estimate D2E/DX2 ! ! R96 R(88,89) 1.3989 estimate D2E/DX2 ! ! R97 R(88,95) 1.5273 estimate D2E/DX2 ! ! R98 R(89,90) 1.0874 estimate D2E/DX2 ! ! R99 R(89,91) 1.3899 estimate D2E/DX2 ! ! R100 R(91,92) 1.3896 estimate D2E/DX2 ! ! R101 R(91,116) 1.0885 estimate D2E/DX2 ! ! R102 R(92,93) 1.0874 estimate D2E/DX2 ! ! R103 R(92,94) 1.4035 estimate D2E/DX2 ! ! R104 R(94,105) 1.53 estimate D2E/DX2 ! ! R105 R(95,96) 1.0941 estimate D2E/DX2 ! ! R106 R(95,97) 1.5388 estimate D2E/DX2 ! ! R107 R(95,101) 1.5419 estimate D2E/DX2 ! ! R108 R(97,98) 1.0949 estimate D2E/DX2 ! ! R109 R(97,99) 1.0977 estimate D2E/DX2 ! ! R110 R(97,100) 1.0984 estimate D2E/DX2 ! ! R111 R(101,102) 1.0978 estimate D2E/DX2 ! ! R112 R(101,103) 1.0983 estimate D2E/DX2 ! ! R113 R(101,104) 1.097 estimate D2E/DX2 ! ! R114 R(105,106) 1.091 estimate D2E/DX2 ! ! R115 R(105,107) 1.5431 estimate D2E/DX2 ! ! R116 R(105,111) 1.5424 estimate D2E/DX2 ! ! R117 R(107,108) 1.0918 estimate D2E/DX2 ! ! R118 R(107,109) 1.098 estimate D2E/DX2 ! ! R119 R(107,110) 1.0986 estimate D2E/DX2 ! ! R120 R(111,112) 1.0975 estimate D2E/DX2 ! ! R121 R(111,113) 1.0982 estimate D2E/DX2 ! ! R122 R(111,114) 1.0967 estimate D2E/DX2 ! ! A1 A(3,1,31) 107.4343 estimate D2E/DX2 ! ! A2 A(3,1,115) 112.4454 estimate D2E/DX2 ! ! A3 A(31,1,115) 114.2047 estimate D2E/DX2 ! ! A4 A(59,2,87) 102.81 estimate D2E/DX2 ! ! A5 A(59,2,115) 106.5789 estimate D2E/DX2 ! ! A6 A(87,2,115) 91.1018 estimate D2E/DX2 ! ! A7 A(1,3,4) 115.0535 estimate D2E/DX2 ! ! A8 A(1,3,10) 125.2974 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.4029 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.1204 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.4941 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.3765 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.6116 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.267 estimate D2E/DX2 ! ! A15 A(6,5,7) 119.1211 estimate D2E/DX2 ! ! A16 A(5,7,8) 119.3903 estimate D2E/DX2 ! ! A17 A(5,7,117) 120.2616 estimate D2E/DX2 ! ! A18 A(8,7,117) 120.3358 estimate D2E/DX2 ! ! A19 A(7,8,9) 119.3904 estimate D2E/DX2 ! ! A20 A(7,8,10) 121.7727 estimate D2E/DX2 ! ! A21 A(9,8,10) 118.8368 estimate D2E/DX2 ! ! A22 A(3,10,8) 118.7265 estimate D2E/DX2 ! ! A23 A(3,10,21) 124.7991 estimate D2E/DX2 ! ! A24 A(8,10,21) 116.4664 estimate D2E/DX2 ! ! A25 A(4,11,12) 107.9967 estimate D2E/DX2 ! ! A26 A(4,11,13) 110.9735 estimate D2E/DX2 ! ! A27 A(4,11,17) 114.0651 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.2649 estimate D2E/DX2 ! ! A29 A(12,11,17) 106.7968 estimate D2E/DX2 ! ! A30 A(13,11,17) 109.43 estimate D2E/DX2 ! ! A31 A(11,13,14) 110.8253 estimate D2E/DX2 ! ! A32 A(11,13,15) 110.2516 estimate D2E/DX2 ! ! A33 A(11,13,16) 110.0641 estimate D2E/DX2 ! ! A34 A(14,13,15) 108.3335 estimate D2E/DX2 ! ! A35 A(14,13,16) 108.9233 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.3817 estimate D2E/DX2 ! ! A37 A(11,17,18) 111.6066 estimate D2E/DX2 ! ! A38 A(11,17,19) 109.139 estimate D2E/DX2 ! ! A39 A(11,17,20) 112.0538 estimate D2E/DX2 ! ! A40 A(18,17,19) 107.2903 estimate D2E/DX2 ! ! A41 A(18,17,20) 108.0985 estimate D2E/DX2 ! ! A42 A(19,17,20) 108.4943 estimate D2E/DX2 ! ! A43 A(10,21,22) 108.342 estimate D2E/DX2 ! ! A44 A(10,21,23) 110.7995 estimate D2E/DX2 ! ! A45 A(10,21,27) 112.3696 estimate D2E/DX2 ! ! A46 A(22,21,23) 108.0331 estimate D2E/DX2 ! ! A47 A(22,21,27) 108.7257 estimate D2E/DX2 ! ! A48 A(23,21,27) 108.4609 estimate D2E/DX2 ! ! A49 A(21,23,24) 111.3836 estimate D2E/DX2 ! ! A50 A(21,23,25) 109.4881 estimate D2E/DX2 ! ! A51 A(21,23,26) 110.9494 estimate D2E/DX2 ! ! A52 A(24,23,25) 108.5486 estimate D2E/DX2 ! ! A53 A(24,23,26) 108.9125 estimate D2E/DX2 ! ! A54 A(25,23,26) 107.4473 estimate D2E/DX2 ! ! A55 A(21,27,28) 109.9979 estimate D2E/DX2 ! ! A56 A(21,27,29) 109.774 estimate D2E/DX2 ! ! A57 A(21,27,30) 111.9852 estimate D2E/DX2 ! ! A58 A(28,27,29) 108.0403 estimate D2E/DX2 ! ! A59 A(28,27,30) 108.5579 estimate D2E/DX2 ! ! A60 A(29,27,30) 108.3858 estimate D2E/DX2 ! ! A61 A(1,31,32) 122.6709 estimate D2E/DX2 ! ! A62 A(1,31,38) 118.2519 estimate D2E/DX2 ! ! A63 A(32,31,38) 118.8228 estimate D2E/DX2 ! ! A64 A(31,32,33) 119.2724 estimate D2E/DX2 ! ! A65 A(31,32,39) 122.4041 estimate D2E/DX2 ! ! A66 A(33,32,39) 117.9574 estimate D2E/DX2 ! ! A67 A(32,33,34) 119.248 estimate D2E/DX2 ! ! A68 A(32,33,35) 121.401 estimate D2E/DX2 ! ! A69 A(34,33,35) 119.3202 estimate D2E/DX2 ! ! A70 A(33,35,36) 119.0521 estimate D2E/DX2 ! ! A71 A(33,35,118) 120.2927 estimate D2E/DX2 ! ! A72 A(36,35,118) 120.6096 estimate D2E/DX2 ! ! A73 A(35,36,37) 119.698 estimate D2E/DX2 ! ! A74 A(35,36,38) 121.6857 estimate D2E/DX2 ! ! A75 A(37,36,38) 118.6159 estimate D2E/DX2 ! ! A76 A(31,38,36) 119.1456 estimate D2E/DX2 ! ! A77 A(31,38,49) 124.0384 estimate D2E/DX2 ! ! A78 A(36,38,49) 116.7378 estimate D2E/DX2 ! ! A79 A(32,39,40) 106.9765 estimate D2E/DX2 ! ! A80 A(32,39,41) 116.6811 estimate D2E/DX2 ! ! A81 A(32,39,45) 110.0313 estimate D2E/DX2 ! ! A82 A(40,39,41) 104.9895 estimate D2E/DX2 ! ! A83 A(40,39,45) 108.2536 estimate D2E/DX2 ! ! A84 A(41,39,45) 109.4824 estimate D2E/DX2 ! ! A85 A(39,41,42) 111.8196 estimate D2E/DX2 ! ! A86 A(39,41,43) 109.2409 estimate D2E/DX2 ! ! A87 A(39,41,44) 110.2507 estimate D2E/DX2 ! ! A88 A(42,41,43) 108.26 estimate D2E/DX2 ! ! A89 A(42,41,44) 108.885 estimate D2E/DX2 ! ! A90 A(43,41,44) 108.2988 estimate D2E/DX2 ! ! A91 A(39,45,46) 108.6921 estimate D2E/DX2 ! ! A92 A(39,45,47) 110.4956 estimate D2E/DX2 ! ! A93 A(39,45,48) 112.079 estimate D2E/DX2 ! ! A94 A(46,45,47) 108.8022 estimate D2E/DX2 ! ! A95 A(46,45,48) 108.0751 estimate D2E/DX2 ! ! A96 A(47,45,48) 108.6166 estimate D2E/DX2 ! ! A97 A(38,49,50) 109.4115 estimate D2E/DX2 ! ! A98 A(38,49,51) 109.0835 estimate D2E/DX2 ! ! A99 A(38,49,55) 113.6514 estimate D2E/DX2 ! ! A100 A(50,49,51) 106.9596 estimate D2E/DX2 ! ! A101 A(50,49,55) 106.3881 estimate D2E/DX2 ! ! A102 A(51,49,55) 111.0977 estimate D2E/DX2 ! ! A103 A(49,51,52) 110.7629 estimate D2E/DX2 ! ! A104 A(49,51,53) 110.0127 estimate D2E/DX2 ! ! A105 A(49,51,54) 110.7152 estimate D2E/DX2 ! ! A106 A(52,51,53) 108.6416 estimate D2E/DX2 ! ! A107 A(52,51,54) 108.1984 estimate D2E/DX2 ! ! A108 A(53,51,54) 108.4395 estimate D2E/DX2 ! ! A109 A(49,55,56) 111.5883 estimate D2E/DX2 ! ! A110 A(49,55,57) 109.611 estimate D2E/DX2 ! ! A111 A(49,55,58) 110.7645 estimate D2E/DX2 ! ! A112 A(56,55,57) 107.8504 estimate D2E/DX2 ! ! A113 A(56,55,58) 108.5563 estimate D2E/DX2 ! ! A114 A(57,55,58) 108.3694 estimate D2E/DX2 ! ! A115 A(2,59,60) 118.4293 estimate D2E/DX2 ! ! A116 A(2,59,66) 122.4983 estimate D2E/DX2 ! ! A117 A(60,59,66) 118.9554 estimate D2E/DX2 ! ! A118 A(59,60,61) 119.1843 estimate D2E/DX2 ! ! A119 A(59,60,67) 123.5911 estimate D2E/DX2 ! ! A120 A(61,60,67) 117.0591 estimate D2E/DX2 ! ! A121 A(60,61,62) 118.8069 estimate D2E/DX2 ! ! A122 A(60,61,63) 121.4566 estimate D2E/DX2 ! ! A123 A(62,61,63) 119.7329 estimate D2E/DX2 ! ! A124 A(61,63,64) 119.2128 estimate D2E/DX2 ! ! A125 A(61,63,119) 120.5198 estimate D2E/DX2 ! ! A126 A(64,63,119) 120.2181 estimate D2E/DX2 ! ! A127 A(63,64,65) 118.8364 estimate D2E/DX2 ! ! A128 A(63,64,66) 121.2904 estimate D2E/DX2 ! ! A129 A(65,64,66) 119.8651 estimate D2E/DX2 ! ! A130 A(59,66,64) 119.2213 estimate D2E/DX2 ! ! A131 A(59,66,77) 121.2279 estimate D2E/DX2 ! ! A132 A(64,66,77) 119.1294 estimate D2E/DX2 ! ! A133 A(60,67,68) 108.4451 estimate D2E/DX2 ! ! A134 A(60,67,69) 113.1842 estimate D2E/DX2 ! ! A135 A(60,67,73) 110.3655 estimate D2E/DX2 ! ! A136 A(68,67,69) 107.7235 estimate D2E/DX2 ! ! A137 A(68,67,73) 106.2256 estimate D2E/DX2 ! ! A138 A(69,67,73) 110.5971 estimate D2E/DX2 ! ! A139 A(67,69,70) 111.2737 estimate D2E/DX2 ! ! A140 A(67,69,71) 109.995 estimate D2E/DX2 ! ! A141 A(67,69,72) 110.5423 estimate D2E/DX2 ! ! A142 A(70,69,71) 108.3425 estimate D2E/DX2 ! ! A143 A(70,69,72) 108.5803 estimate D2E/DX2 ! ! A144 A(71,69,72) 108.0153 estimate D2E/DX2 ! ! A145 A(67,73,74) 111.2007 estimate D2E/DX2 ! ! A146 A(67,73,75) 109.843 estimate D2E/DX2 ! ! A147 A(67,73,76) 110.826 estimate D2E/DX2 ! ! A148 A(74,73,75) 108.0687 estimate D2E/DX2 ! ! A149 A(74,73,76) 108.1581 estimate D2E/DX2 ! ! A150 A(75,73,76) 108.6578 estimate D2E/DX2 ! ! A151 A(66,77,78) 108.1066 estimate D2E/DX2 ! ! A152 A(66,77,79) 109.2217 estimate D2E/DX2 ! ! A153 A(66,77,83) 116.1339 estimate D2E/DX2 ! ! A154 A(78,77,79) 107.297 estimate D2E/DX2 ! ! A155 A(78,77,83) 104.6688 estimate D2E/DX2 ! ! A156 A(79,77,83) 110.9451 estimate D2E/DX2 ! ! A157 A(77,79,80) 111.8319 estimate D2E/DX2 ! ! A158 A(77,79,81) 111.1477 estimate D2E/DX2 ! ! A159 A(77,79,82) 108.6818 estimate D2E/DX2 ! ! A160 A(80,79,81) 107.8078 estimate D2E/DX2 ! ! A161 A(80,79,82) 108.3578 estimate D2E/DX2 ! ! A162 A(81,79,82) 108.9384 estimate D2E/DX2 ! ! A163 A(77,83,84) 110.9465 estimate D2E/DX2 ! ! A164 A(77,83,85) 109.4898 estimate D2E/DX2 ! ! A165 A(77,83,86) 111.3579 estimate D2E/DX2 ! ! A166 A(84,83,85) 107.4992 estimate D2E/DX2 ! ! A167 A(84,83,86) 108.4808 estimate D2E/DX2 ! ! A168 A(85,83,86) 108.9659 estimate D2E/DX2 ! ! A169 A(2,87,88) 116.5922 estimate D2E/DX2 ! ! A170 A(2,87,94) 124.7672 estimate D2E/DX2 ! ! A171 A(88,87,94) 118.6345 estimate D2E/DX2 ! ! A172 A(87,88,89) 119.8594 estimate D2E/DX2 ! ! A173 A(87,88,95) 123.2058 estimate D2E/DX2 ! ! A174 A(89,88,95) 116.8916 estimate D2E/DX2 ! ! A175 A(88,89,90) 118.9563 estimate D2E/DX2 ! ! A176 A(88,89,91) 121.3586 estimate D2E/DX2 ! ! A177 A(90,89,91) 119.6842 estimate D2E/DX2 ! ! A178 A(89,91,92) 119.1245 estimate D2E/DX2 ! ! A179 A(89,91,116) 120.4936 estimate D2E/DX2 ! ! A180 A(92,91,116) 120.3799 estimate D2E/DX2 ! ! A181 A(91,92,93) 119.3152 estimate D2E/DX2 ! ! A182 A(91,92,94) 121.9783 estimate D2E/DX2 ! ! A183 A(93,92,94) 118.7006 estimate D2E/DX2 ! ! A184 A(87,94,92) 119.0168 estimate D2E/DX2 ! ! A185 A(87,94,105) 125.1164 estimate D2E/DX2 ! ! A186 A(92,94,105) 115.8201 estimate D2E/DX2 ! ! A187 A(88,95,96) 107.3496 estimate D2E/DX2 ! ! A188 A(88,95,97) 111.7806 estimate D2E/DX2 ! ! A189 A(88,95,101) 112.2497 estimate D2E/DX2 ! ! A190 A(96,95,97) 107.2697 estimate D2E/DX2 ! ! A191 A(96,95,101) 107.0429 estimate D2E/DX2 ! ! A192 A(97,95,101) 110.8406 estimate D2E/DX2 ! ! A193 A(95,97,98) 111.6432 estimate D2E/DX2 ! ! A194 A(95,97,99) 110.1133 estimate D2E/DX2 ! ! A195 A(95,97,100) 110.6851 estimate D2E/DX2 ! ! A196 A(98,97,99) 108.0 estimate D2E/DX2 ! ! A197 A(98,97,100) 108.3314 estimate D2E/DX2 ! ! A198 A(99,97,100) 107.9481 estimate D2E/DX2 ! ! A199 A(95,101,102) 111.5531 estimate D2E/DX2 ! ! A200 A(95,101,103) 109.7121 estimate D2E/DX2 ! ! A201 A(95,101,104) 110.9988 estimate D2E/DX2 ! ! A202 A(102,101,103) 107.8242 estimate D2E/DX2 ! ! A203 A(102,101,104) 108.1251 estimate D2E/DX2 ! ! A204 A(103,101,104) 108.5203 estimate D2E/DX2 ! ! A205 A(94,105,106) 109.0995 estimate D2E/DX2 ! ! A206 A(94,105,107) 110.7004 estimate D2E/DX2 ! ! A207 A(94,105,111) 112.5291 estimate D2E/DX2 ! ! A208 A(106,105,107) 106.7751 estimate D2E/DX2 ! ! A209 A(106,105,111) 107.5889 estimate D2E/DX2 ! ! A210 A(107,105,111) 109.93 estimate D2E/DX2 ! ! A211 A(105,107,108) 110.9179 estimate D2E/DX2 ! ! A212 A(105,107,109) 109.7936 estimate D2E/DX2 ! ! A213 A(105,107,110) 110.5663 estimate D2E/DX2 ! ! A214 A(108,107,109) 108.3956 estimate D2E/DX2 ! ! A215 A(108,107,110) 108.777 estimate D2E/DX2 ! ! A216 A(109,107,110) 108.3207 estimate D2E/DX2 ! ! A217 A(105,111,112) 111.4293 estimate D2E/DX2 ! ! A218 A(105,111,113) 109.5688 estimate D2E/DX2 ! ! A219 A(105,111,114) 111.109 estimate D2E/DX2 ! ! A220 A(112,111,113) 107.7944 estimate D2E/DX2 ! ! A221 A(112,111,114) 108.48 estimate D2E/DX2 ! ! A222 A(113,111,114) 108.3503 estimate D2E/DX2 ! ! A223 A(1,115,2) 107.6013 estimate D2E/DX2 ! ! D1 D(31,1,3,4) -134.4349 estimate D2E/DX2 ! ! D2 D(31,1,3,10) 39.8005 estimate D2E/DX2 ! ! D3 D(115,1,3,4) 99.0744 estimate D2E/DX2 ! ! D4 D(115,1,3,10) -86.6902 estimate D2E/DX2 ! ! D5 D(3,1,31,32) -134.1502 estimate D2E/DX2 ! ! D6 D(3,1,31,38) 51.7174 estimate D2E/DX2 ! ! D7 D(115,1,31,32) -8.7049 estimate D2E/DX2 ! ! D8 D(115,1,31,38) 177.1627 estimate D2E/DX2 ! ! D9 D(3,1,115,2) 39.9986 estimate D2E/DX2 ! ! D10 D(31,1,115,2) -82.7606 estimate D2E/DX2 ! ! D11 D(87,2,59,60) -52.2214 estimate D2E/DX2 ! ! D12 D(87,2,59,66) 131.7566 estimate D2E/DX2 ! ! D13 D(115,2,59,60) -147.2854 estimate D2E/DX2 ! ! D14 D(115,2,59,66) 36.6927 estimate D2E/DX2 ! ! D15 D(59,2,87,88) 130.2926 estimate D2E/DX2 ! ! D16 D(59,2,87,94) -50.6163 estimate D2E/DX2 ! ! D17 D(115,2,87,88) -122.4271 estimate D2E/DX2 ! ! D18 D(115,2,87,94) 56.664 estimate D2E/DX2 ! ! D19 D(59,2,115,1) -131.0001 estimate D2E/DX2 ! ! D20 D(87,2,115,1) 125.2842 estimate D2E/DX2 ! ! D21 D(1,3,4,5) 169.0756 estimate D2E/DX2 ! ! D22 D(1,3,4,11) -9.8139 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -5.525 estimate D2E/DX2 ! ! D24 D(10,3,4,11) 175.5854 estimate D2E/DX2 ! ! D25 D(1,3,10,8) -167.6944 estimate D2E/DX2 ! ! D26 D(1,3,10,21) 13.3722 estimate D2E/DX2 ! ! D27 D(4,3,10,8) 6.3104 estimate D2E/DX2 ! ! D28 D(4,3,10,21) -172.623 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -178.8515 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 0.9511 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 0.084 estimate D2E/DX2 ! ! D32 D(11,4,5,7) 179.8865 estimate D2E/DX2 ! ! D33 D(3,4,11,12) -29.2669 estimate D2E/DX2 ! ! D34 D(3,4,11,13) 88.0382 estimate D2E/DX2 ! ! D35 D(3,4,11,17) -147.8116 estimate D2E/DX2 ! ! D36 D(5,4,11,12) 151.8357 estimate D2E/DX2 ! ! D37 D(5,4,11,13) -90.8592 estimate D2E/DX2 ! ! D38 D(5,4,11,17) 33.291 estimate D2E/DX2 ! ! D39 D(4,5,7,8) 2.8014 estimate D2E/DX2 ! ! D40 D(4,5,7,117) -178.4718 estimate D2E/DX2 ! ! D41 D(6,5,7,8) -177.3951 estimate D2E/DX2 ! ! D42 D(6,5,7,117) 1.3317 estimate D2E/DX2 ! ! D43 D(5,7,8,9) 177.9058 estimate D2E/DX2 ! ! D44 D(5,7,8,10) -1.963 estimate D2E/DX2 ! ! D45 D(117,7,8,9) -0.8201 estimate D2E/DX2 ! ! D46 D(117,7,8,10) 179.3111 estimate D2E/DX2 ! ! D47 D(7,8,10,3) -2.6102 estimate D2E/DX2 ! ! D48 D(7,8,10,21) 176.4115 estimate D2E/DX2 ! ! D49 D(9,8,10,3) 177.5203 estimate D2E/DX2 ! ! D50 D(9,8,10,21) -3.458 estimate D2E/DX2 ! ! D51 D(3,10,21,22) 6.9665 estimate D2E/DX2 ! ! D52 D(3,10,21,23) 125.3132 estimate D2E/DX2 ! ! D53 D(3,10,21,27) -113.1782 estimate D2E/DX2 ! ! D54 D(8,10,21,22) -171.9887 estimate D2E/DX2 ! ! D55 D(8,10,21,23) -53.642 estimate D2E/DX2 ! ! D56 D(8,10,21,27) 67.8666 estimate D2E/DX2 ! ! D57 D(4,11,13,14) -63.7188 estimate D2E/DX2 ! ! D58 D(4,11,13,15) 176.3443 estimate D2E/DX2 ! ! D59 D(4,11,13,16) 56.8329 estimate D2E/DX2 ! ! D60 D(12,11,13,14) 54.0325 estimate D2E/DX2 ! ! D61 D(12,11,13,15) -65.9044 estimate D2E/DX2 ! ! D62 D(12,11,13,16) 174.5842 estimate D2E/DX2 ! ! D63 D(17,11,13,14) 169.533 estimate D2E/DX2 ! ! D64 D(17,11,13,15) 49.5961 estimate D2E/DX2 ! ! D65 D(17,11,13,16) -69.9154 estimate D2E/DX2 ! ! D66 D(4,11,17,18) -72.6761 estimate D2E/DX2 ! ! D67 D(4,11,17,19) 168.9105 estimate D2E/DX2 ! ! D68 D(4,11,17,20) 48.7205 estimate D2E/DX2 ! ! D69 D(12,11,17,18) 168.0977 estimate D2E/DX2 ! ! D70 D(12,11,17,19) 49.6843 estimate D2E/DX2 ! ! D71 D(12,11,17,20) -70.5057 estimate D2E/DX2 ! ! D72 D(13,11,17,18) 52.2986 estimate D2E/DX2 ! ! D73 D(13,11,17,19) -66.1148 estimate D2E/DX2 ! ! D74 D(13,11,17,20) 173.6952 estimate D2E/DX2 ! ! D75 D(10,21,23,24) -58.5173 estimate D2E/DX2 ! ! D76 D(10,21,23,25) -178.5805 estimate D2E/DX2 ! ! D77 D(10,21,23,26) 62.992 estimate D2E/DX2 ! ! D78 D(22,21,23,24) 60.0168 estimate D2E/DX2 ! ! D79 D(22,21,23,25) -60.0465 estimate D2E/DX2 ! ! D80 D(22,21,23,26) -178.474 estimate D2E/DX2 ! ! D81 D(27,21,23,24) 177.7026 estimate D2E/DX2 ! ! D82 D(27,21,23,25) 57.6393 estimate D2E/DX2 ! ! D83 D(27,21,23,26) -60.7882 estimate D2E/DX2 ! ! D84 D(10,21,27,28) -61.0449 estimate D2E/DX2 ! ! D85 D(10,21,27,29) -179.7984 estimate D2E/DX2 ! ! D86 D(10,21,27,30) 59.7636 estimate D2E/DX2 ! ! D87 D(22,21,27,28) 179.0329 estimate D2E/DX2 ! ! D88 D(22,21,27,29) 60.2794 estimate D2E/DX2 ! ! D89 D(22,21,27,30) -60.1586 estimate D2E/DX2 ! ! D90 D(23,21,27,28) 61.7898 estimate D2E/DX2 ! ! D91 D(23,21,27,29) -56.9637 estimate D2E/DX2 ! ! D92 D(23,21,27,30) -177.4017 estimate D2E/DX2 ! ! D93 D(1,31,32,33) 176.9941 estimate D2E/DX2 ! ! D94 D(1,31,32,39) -10.0968 estimate D2E/DX2 ! ! D95 D(38,31,32,33) -8.9054 estimate D2E/DX2 ! ! D96 D(38,31,32,39) 164.0037 estimate D2E/DX2 ! ! D97 D(1,31,38,36) -178.0171 estimate D2E/DX2 ! ! D98 D(1,31,38,49) 5.3096 estimate D2E/DX2 ! ! D99 D(32,31,38,36) 7.6198 estimate D2E/DX2 ! ! D100 D(32,31,38,49) -169.0535 estimate D2E/DX2 ! ! D101 D(31,32,33,34) -178.1037 estimate D2E/DX2 ! ! D102 D(31,32,33,35) 3.9294 estimate D2E/DX2 ! ! D103 D(39,32,33,34) 8.6726 estimate D2E/DX2 ! ! D104 D(39,32,33,35) -169.2944 estimate D2E/DX2 ! ! D105 D(31,32,39,40) 45.8258 estimate D2E/DX2 ! ! D106 D(31,32,39,41) 162.9595 estimate D2E/DX2 ! ! D107 D(31,32,39,45) -71.5538 estimate D2E/DX2 ! ! D108 D(33,32,39,40) -141.1764 estimate D2E/DX2 ! ! D109 D(33,32,39,41) -24.0428 estimate D2E/DX2 ! ! D110 D(33,32,39,45) 101.444 estimate D2E/DX2 ! ! D111 D(32,33,35,36) 2.4355 estimate D2E/DX2 ! ! D112 D(32,33,35,118) 179.9946 estimate D2E/DX2 ! ! D113 D(34,33,35,36) -175.53 estimate D2E/DX2 ! ! D114 D(34,33,35,118) 2.0291 estimate D2E/DX2 ! ! D115 D(33,35,36,37) 176.4214 estimate D2E/DX2 ! ! D116 D(33,35,36,38) -3.7769 estimate D2E/DX2 ! ! D117 D(118,35,36,37) -1.1298 estimate D2E/DX2 ! ! D118 D(118,35,36,38) 178.672 estimate D2E/DX2 ! ! D119 D(35,36,38,31) -1.3084 estimate D2E/DX2 ! ! D120 D(35,36,38,49) 175.6051 estimate D2E/DX2 ! ! D121 D(37,36,38,31) 178.4954 estimate D2E/DX2 ! ! D122 D(37,36,38,49) -4.5911 estimate D2E/DX2 ! ! D123 D(31,38,49,50) -8.6217 estimate D2E/DX2 ! ! D124 D(31,38,49,51) 108.0689 estimate D2E/DX2 ! ! D125 D(31,38,49,55) -127.3665 estimate D2E/DX2 ! ! D126 D(36,38,49,50) 174.6315 estimate D2E/DX2 ! ! D127 D(36,38,49,51) -68.6779 estimate D2E/DX2 ! ! D128 D(36,38,49,55) 55.8868 estimate D2E/DX2 ! ! D129 D(32,39,41,42) -48.0694 estimate D2E/DX2 ! ! D130 D(32,39,41,43) -167.8857 estimate D2E/DX2 ! ! D131 D(32,39,41,44) 73.2178 estimate D2E/DX2 ! ! D132 D(40,39,41,42) 70.1494 estimate D2E/DX2 ! ! D133 D(40,39,41,43) -49.6668 estimate D2E/DX2 ! ! D134 D(40,39,41,44) -168.5634 estimate D2E/DX2 ! ! D135 D(45,39,41,42) -173.8313 estimate D2E/DX2 ! ! D136 D(45,39,41,43) 66.3524 estimate D2E/DX2 ! ! D137 D(45,39,41,44) -52.5441 estimate D2E/DX2 ! ! D138 D(32,39,45,46) -65.2167 estimate D2E/DX2 ! ! D139 D(32,39,45,47) 175.4618 estimate D2E/DX2 ! ! D140 D(32,39,45,48) 54.1697 estimate D2E/DX2 ! ! D141 D(40,39,45,46) 178.2001 estimate D2E/DX2 ! ! D142 D(40,39,45,47) 58.8787 estimate D2E/DX2 ! ! D143 D(40,39,45,48) -62.4135 estimate D2E/DX2 ! ! D144 D(41,39,45,46) 64.2734 estimate D2E/DX2 ! ! D145 D(41,39,45,47) -55.0481 estimate D2E/DX2 ! ! D146 D(41,39,45,48) -176.3402 estimate D2E/DX2 ! ! D147 D(38,49,51,52) -56.3573 estimate D2E/DX2 ! ! D148 D(38,49,51,53) -176.4833 estimate D2E/DX2 ! ! D149 D(38,49,51,54) 63.673 estimate D2E/DX2 ! ! D150 D(50,49,51,52) 61.883 estimate D2E/DX2 ! ! D151 D(50,49,51,53) -58.2429 estimate D2E/DX2 ! ! D152 D(50,49,51,54) -178.0867 estimate D2E/DX2 ! ! D153 D(55,49,51,52) 177.5935 estimate D2E/DX2 ! ! D154 D(55,49,51,53) 57.4676 estimate D2E/DX2 ! ! D155 D(55,49,51,54) -62.3761 estimate D2E/DX2 ! ! D156 D(38,49,55,56) -60.8343 estimate D2E/DX2 ! ! D157 D(38,49,55,57) 179.7632 estimate D2E/DX2 ! ! D158 D(38,49,55,58) 60.2331 estimate D2E/DX2 ! ! D159 D(50,49,55,56) 178.702 estimate D2E/DX2 ! ! D160 D(50,49,55,57) 59.2995 estimate D2E/DX2 ! ! D161 D(50,49,55,58) -60.2306 estimate D2E/DX2 ! ! D162 D(51,49,55,56) 62.6388 estimate D2E/DX2 ! ! D163 D(51,49,55,57) -56.7638 estimate D2E/DX2 ! ! D164 D(51,49,55,58) -176.2939 estimate D2E/DX2 ! ! D165 D(2,59,60,61) 175.1539 estimate D2E/DX2 ! ! D166 D(2,59,60,67) -9.6655 estimate D2E/DX2 ! ! D167 D(66,59,60,61) -8.6803 estimate D2E/DX2 ! ! D168 D(66,59,60,67) 166.5003 estimate D2E/DX2 ! ! D169 D(2,59,66,64) -175.4272 estimate D2E/DX2 ! ! D170 D(2,59,66,77) 12.0883 estimate D2E/DX2 ! ! D171 D(60,59,66,64) 8.5709 estimate D2E/DX2 ! ! D172 D(60,59,66,77) -163.9135 estimate D2E/DX2 ! ! D173 D(59,60,61,62) -178.0998 estimate D2E/DX2 ! ! D174 D(59,60,61,63) 2.6013 estimate D2E/DX2 ! ! D175 D(67,60,61,62) 6.4076 estimate D2E/DX2 ! ! D176 D(67,60,61,63) -172.8913 estimate D2E/DX2 ! ! D177 D(59,60,67,68) -1.6587 estimate D2E/DX2 ! ! D178 D(59,60,67,69) 117.8098 estimate D2E/DX2 ! ! D179 D(59,60,67,73) -117.6352 estimate D2E/DX2 ! ! D180 D(61,60,67,68) 173.6167 estimate D2E/DX2 ! ! D181 D(61,60,67,69) -66.9148 estimate D2E/DX2 ! ! D182 D(61,60,67,73) 57.6402 estimate D2E/DX2 ! ! D183 D(60,61,63,64) 3.6673 estimate D2E/DX2 ! ! D184 D(60,61,63,119) -178.8814 estimate D2E/DX2 ! ! D185 D(62,61,63,64) -175.6253 estimate D2E/DX2 ! ! D186 D(62,61,63,119) 1.826 estimate D2E/DX2 ! ! D187 D(61,63,64,65) 175.1859 estimate D2E/DX2 ! ! D188 D(61,63,64,66) -3.7783 estimate D2E/DX2 ! ! D189 D(119,63,64,65) -2.2732 estimate D2E/DX2 ! ! D190 D(119,63,64,66) 178.7625 estimate D2E/DX2 ! ! D191 D(63,64,66,59) -2.3715 estimate D2E/DX2 ! ! D192 D(63,64,66,77) 170.2723 estimate D2E/DX2 ! ! D193 D(65,64,66,59) 178.6748 estimate D2E/DX2 ! ! D194 D(65,64,66,77) -8.6815 estimate D2E/DX2 ! ! D195 D(59,66,77,78) -44.1233 estimate D2E/DX2 ! ! D196 D(59,66,77,79) 72.3184 estimate D2E/DX2 ! ! D197 D(59,66,77,83) -161.3291 estimate D2E/DX2 ! ! D198 D(64,66,77,78) 143.3854 estimate D2E/DX2 ! ! D199 D(64,66,77,79) -100.1728 estimate D2E/DX2 ! ! D200 D(64,66,77,83) 26.1797 estimate D2E/DX2 ! ! D201 D(60,67,69,70) -62.4435 estimate D2E/DX2 ! ! D202 D(60,67,69,71) 177.4873 estimate D2E/DX2 ! ! D203 D(60,67,69,72) 58.2906 estimate D2E/DX2 ! ! D204 D(68,67,69,70) 57.4385 estimate D2E/DX2 ! ! D205 D(68,67,69,71) -62.6307 estimate D2E/DX2 ! ! D206 D(68,67,69,72) 178.1726 estimate D2E/DX2 ! ! D207 D(73,67,69,70) 173.1274 estimate D2E/DX2 ! ! D208 D(73,67,69,71) 53.0582 estimate D2E/DX2 ! ! D209 D(73,67,69,72) -66.1385 estimate D2E/DX2 ! ! D210 D(60,67,73,74) -65.1315 estimate D2E/DX2 ! ! D211 D(60,67,73,75) 175.2879 estimate D2E/DX2 ! ! D212 D(60,67,73,76) 55.2116 estimate D2E/DX2 ! ! D213 D(68,67,73,74) 177.5124 estimate D2E/DX2 ! ! D214 D(68,67,73,75) 57.9318 estimate D2E/DX2 ! ! D215 D(68,67,73,76) -62.1445 estimate D2E/DX2 ! ! D216 D(69,67,73,74) 60.8924 estimate D2E/DX2 ! ! D217 D(69,67,73,75) -58.6882 estimate D2E/DX2 ! ! D218 D(69,67,73,76) -178.7645 estimate D2E/DX2 ! ! D219 D(66,77,79,80) -56.2568 estimate D2E/DX2 ! ! D220 D(66,77,79,81) -176.8015 estimate D2E/DX2 ! ! D221 D(66,77,79,82) 63.3216 estimate D2E/DX2 ! ! D222 D(78,77,79,80) 60.6988 estimate D2E/DX2 ! ! D223 D(78,77,79,81) -59.8459 estimate D2E/DX2 ! ! D224 D(78,77,79,82) -179.7228 estimate D2E/DX2 ! ! D225 D(83,77,79,80) 174.4763 estimate D2E/DX2 ! ! D226 D(83,77,79,81) 53.9315 estimate D2E/DX2 ! ! D227 D(83,77,79,82) -65.9453 estimate D2E/DX2 ! ! D228 D(66,77,83,84) -69.1158 estimate D2E/DX2 ! ! D229 D(66,77,83,85) 172.3934 estimate D2E/DX2 ! ! D230 D(66,77,83,86) 51.8239 estimate D2E/DX2 ! ! D231 D(78,77,83,84) 171.7886 estimate D2E/DX2 ! ! D232 D(78,77,83,85) 53.2978 estimate D2E/DX2 ! ! D233 D(78,77,83,86) -67.2716 estimate D2E/DX2 ! ! D234 D(79,77,83,84) 56.3667 estimate D2E/DX2 ! ! D235 D(79,77,83,85) -62.1241 estimate D2E/DX2 ! ! D236 D(79,77,83,86) 177.3065 estimate D2E/DX2 ! ! D237 D(2,87,88,89) 177.4079 estimate D2E/DX2 ! ! D238 D(2,87,88,95) -5.0583 estimate D2E/DX2 ! ! D239 D(94,87,88,89) -1.7414 estimate D2E/DX2 ! ! D240 D(94,87,88,95) 175.7923 estimate D2E/DX2 ! ! D241 D(2,87,94,92) -177.2503 estimate D2E/DX2 ! ! D242 D(2,87,94,105) 5.3455 estimate D2E/DX2 ! ! D243 D(88,87,94,92) 1.8237 estimate D2E/DX2 ! ! D244 D(88,87,94,105) -175.5805 estimate D2E/DX2 ! ! D245 D(87,88,89,90) -179.8681 estimate D2E/DX2 ! ! D246 D(87,88,89,91) 0.4839 estimate D2E/DX2 ! ! D247 D(95,88,89,90) 2.4455 estimate D2E/DX2 ! ! D248 D(95,88,89,91) -177.2025 estimate D2E/DX2 ! ! D249 D(87,88,95,96) -7.4587 estimate D2E/DX2 ! ! D250 D(87,88,95,97) 109.9133 estimate D2E/DX2 ! ! D251 D(87,88,95,101) -124.8181 estimate D2E/DX2 ! ! D252 D(89,88,95,96) 170.1432 estimate D2E/DX2 ! ! D253 D(89,88,95,97) -72.4849 estimate D2E/DX2 ! ! D254 D(89,88,95,101) 52.7837 estimate D2E/DX2 ! ! D255 D(88,89,91,92) 0.7014 estimate D2E/DX2 ! ! D256 D(88,89,91,116) -179.8053 estimate D2E/DX2 ! ! D257 D(90,89,91,92) -178.944 estimate D2E/DX2 ! ! D258 D(90,89,91,116) 0.5492 estimate D2E/DX2 ! ! D259 D(89,91,92,93) 178.505 estimate D2E/DX2 ! ! D260 D(89,91,92,94) -0.6033 estimate D2E/DX2 ! ! D261 D(116,91,92,93) -0.9888 estimate D2E/DX2 ! ! D262 D(116,91,92,94) 179.9029 estimate D2E/DX2 ! ! D263 D(91,92,94,87) -0.6743 estimate D2E/DX2 ! ! D264 D(91,92,94,105) 176.967 estimate D2E/DX2 ! ! D265 D(93,92,94,87) -179.7879 estimate D2E/DX2 ! ! D266 D(93,92,94,105) -2.1465 estimate D2E/DX2 ! ! D267 D(87,94,105,106) -7.1648 estimate D2E/DX2 ! ! D268 D(87,94,105,107) 110.0518 estimate D2E/DX2 ! ! D269 D(87,94,105,111) -126.4954 estimate D2E/DX2 ! ! D270 D(92,94,105,106) 175.3568 estimate D2E/DX2 ! ! D271 D(92,94,105,107) -67.4265 estimate D2E/DX2 ! ! D272 D(92,94,105,111) 56.0263 estimate D2E/DX2 ! ! D273 D(88,95,97,98) -59.9987 estimate D2E/DX2 ! ! D274 D(88,95,97,99) -179.9564 estimate D2E/DX2 ! ! D275 D(88,95,97,100) 60.7653 estimate D2E/DX2 ! ! D276 D(96,95,97,98) 57.4213 estimate D2E/DX2 ! ! D277 D(96,95,97,99) -62.5364 estimate D2E/DX2 ! ! D278 D(96,95,97,100) 178.1854 estimate D2E/DX2 ! ! D279 D(101,95,97,98) 173.9572 estimate D2E/DX2 ! ! D280 D(101,95,97,99) 53.9995 estimate D2E/DX2 ! ! D281 D(101,95,97,100) -65.2788 estimate D2E/DX2 ! ! D282 D(88,95,101,102) -66.9784 estimate D2E/DX2 ! ! D283 D(88,95,101,103) 173.6078 estimate D2E/DX2 ! ! D284 D(88,95,101,104) 53.6778 estimate D2E/DX2 ! ! D285 D(96,95,101,102) 175.4795 estimate D2E/DX2 ! ! D286 D(96,95,101,103) 56.0656 estimate D2E/DX2 ! ! D287 D(96,95,101,104) -63.8644 estimate D2E/DX2 ! ! D288 D(97,95,101,102) 58.8039 estimate D2E/DX2 ! ! D289 D(97,95,101,103) -60.61 estimate D2E/DX2 ! ! D290 D(97,95,101,104) 179.46 estimate D2E/DX2 ! ! D291 D(94,105,107,108) -58.4494 estimate D2E/DX2 ! ! D292 D(94,105,107,109) -178.2257 estimate D2E/DX2 ! ! D293 D(94,105,107,110) 62.3121 estimate D2E/DX2 ! ! D294 D(106,105,107,108) 60.1868 estimate D2E/DX2 ! ! D295 D(106,105,107,109) -59.5895 estimate D2E/DX2 ! ! D296 D(106,105,107,110) -179.0517 estimate D2E/DX2 ! ! D297 D(111,105,107,108) 176.6117 estimate D2E/DX2 ! ! D298 D(111,105,107,109) 56.8354 estimate D2E/DX2 ! ! D299 D(111,105,107,110) -62.6268 estimate D2E/DX2 ! ! D300 D(94,105,111,112) -63.8607 estimate D2E/DX2 ! ! D301 D(94,105,111,113) 176.9341 estimate D2E/DX2 ! ! D302 D(94,105,111,114) 57.2388 estimate D2E/DX2 ! ! D303 D(106,105,111,112) 175.933 estimate D2E/DX2 ! ! D304 D(106,105,111,113) 56.7278 estimate D2E/DX2 ! ! D305 D(106,105,111,114) -62.9674 estimate D2E/DX2 ! ! D306 D(107,105,111,112) 60.0203 estimate D2E/DX2 ! ! D307 D(107,105,111,113) -59.1849 estimate D2E/DX2 ! ! D308 D(107,105,111,114) -178.8802 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 663 maximum allowed number of steps= 714. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 14:50:22 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.11D-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 -2.166169 -0.206492 0.963437 2 15 0 1.485583 -0.246657 -0.501984 3 6 0 -2.552381 -1.219967 -0.550628 4 6 0 -3.116753 -2.508633 -0.289412 5 6 0 -3.651178 -3.245573 -1.351249 6 1 0 -4.098407 -4.216460 -1.159195 7 6 0 -3.625678 -2.756691 -2.656276 8 6 0 -3.007173 -1.541374 -2.916577 9 1 0 -2.957170 -1.176311 -3.939771 10 6 0 -2.439007 -0.766971 -1.892923 11 6 0 -3.182664 -3.109618 1.122163 12 1 0 -2.338616 -2.711621 1.699922 13 6 0 -4.476408 -2.679673 1.845808 14 1 0 -4.495498 -1.596179 1.997695 15 1 0 -4.542890 -3.167628 2.828143 16 1 0 -5.354207 -2.971890 1.253797 17 6 0 -3.061583 -4.647229 1.157551 18 1 0 -3.972809 -5.133073 0.785607 19 1 0 -2.918674 -4.973174 2.195936 20 1 0 -2.215487 -5.007429 0.560367 21 6 0 -1.715901 0.506897 -2.324698 22 1 0 -1.206809 0.926403 -1.452005 23 6 0 -0.648433 0.195121 -3.397038 24 1 0 0.088771 -0.525068 -3.028681 25 1 0 -0.126092 1.118889 -3.672603 26 1 0 -1.112137 -0.204771 -4.307563 27 6 0 -2.681960 1.566750 -2.891121 28 1 0 -3.192712 1.172542 -3.780468 29 1 0 -2.119165 2.459812 -3.190402 30 1 0 -3.435633 1.863759 -2.161189 31 6 0 -2.792650 1.515927 0.655264 32 6 0 -2.020390 2.679046 0.944481 33 6 0 -2.537272 3.941265 0.625180 34 1 0 -1.935780 4.825124 0.817132 35 6 0 -3.821059 4.089544 0.106187 36 6 0 -4.620504 2.963062 -0.049468 37 1 0 -5.644682 3.073209 -0.398611 38 6 0 -4.141048 1.676131 0.228699 39 6 0 -0.724081 2.619377 1.728612 40 1 0 -0.125974 1.767928 1.308554 41 6 0 0.199128 3.840775 1.627530 42 1 0 0.345376 4.154750 0.590985 43 1 0 1.176990 3.589950 2.051206 44 1 0 -0.218829 4.681844 2.198400 45 6 0 -1.018242 2.317166 3.215670 46 1 0 -1.575923 3.161388 3.642770 47 1 0 -0.082318 2.192439 3.774836 48 1 0 -1.623440 1.412067 3.340187 49 6 0 -5.146408 0.528263 0.118250 50 1 0 -4.631498 -0.418428 0.263844 51 6 0 -6.184249 0.655497 1.253449 52 1 0 -5.689378 0.674310 2.232622 53 1 0 -6.877072 -0.196316 1.226543 54 1 0 -6.766419 1.580236 1.145617 55 6 0 -5.835917 0.440991 -1.255992 56 1 0 -6.404885 1.352272 -1.480952 57 1 0 -6.536960 -0.403939 -1.263538 58 1 0 -5.098740 0.285051 -2.051177 59 6 0 2.717417 -1.646257 -0.398207 60 6 0 3.989688 -1.474327 -1.007529 61 6 0 4.962769 -2.472154 -0.852147 62 1 0 5.945293 -2.320060 -1.295036 63 6 0 4.692725 -3.646651 -0.161741 64 6 0 3.403907 -3.870900 0.322107 65 1 0 3.179081 -4.823960 0.791092 66 6 0 2.400228 -2.902945 0.193753 67 6 0 4.337442 -0.299749 -1.924201 68 1 0 3.450379 0.327140 -2.033995 69 6 0 5.470716 0.584277 -1.373024 70 1 0 5.186590 1.047835 -0.424257 71 1 0 5.707512 1.381757 -2.090114 72 1 0 6.380593 -0.010351 -1.213470 73 6 0 4.684608 -0.807707 -3.340062 74 1 0 5.597997 -1.416299 -3.330555 75 1 0 4.850567 0.045353 -4.011983 76 1 0 3.869692 -1.420417 -3.745378 77 6 0 0.960958 -3.276282 0.533287 78 1 0 0.477042 -2.391365 1.015977 79 6 0 0.191051 -3.565452 -0.769654 80 1 0 0.230808 -2.718192 -1.462947 81 1 0 -0.861105 -3.781996 -0.566307 82 1 0 0.645430 -4.435698 -1.260812 83 6 0 0.778932 -4.417274 1.542620 84 1 0 1.090195 -5.376343 1.110658 85 1 0 -0.279922 -4.504162 1.808891 86 1 0 1.362330 -4.240942 2.454180 87 6 0 2.477332 1.232959 0.134462 88 6 0 2.450718 2.413111 -0.668415 89 6 0 3.115615 3.565247 -0.235377 90 1 0 3.083954 4.456578 -0.857473 91 6 0 3.817029 3.587764 0.964316 92 6 0 3.868337 2.435607 1.739491 93 1 0 4.436559 2.442530 2.666550 94 6 0 3.222166 1.250936 1.353866 95 6 0 1.767345 2.481433 -2.032632 96 1 0 1.456753 1.465238 -2.293208 97 6 0 0.498340 3.350884 -1.992660 98 1 0 -0.237278 2.959288 -1.282487 99 1 0 0.029644 3.380471 -2.984795 100 1 0 0.743258 4.381700 -1.703156 101 6 0 2.725296 2.959722 -3.142197 102 1 0 3.021757 4.006534 -2.995467 103 1 0 2.228032 2.884843 -4.118587 104 1 0 3.635236 2.347576 -3.166737 105 6 0 3.430585 0.047740 2.275687 106 1 0 2.818716 -0.783346 1.921782 107 6 0 4.897881 -0.427795 2.228602 108 1 0 5.187766 -0.697555 1.211126 109 1 0 5.023602 -1.309966 2.870121 110 1 0 5.571072 0.361222 2.590652 111 6 0 3.019640 0.341583 3.733006 112 1 0 3.648441 1.123942 4.176968 113 1 0 3.136823 -0.567032 4.338553 114 1 0 1.972548 0.662540 3.791059 115 32 0 0.166081 -0.316509 1.575817 116 1 0 4.326732 4.493004 1.289234 117 1 0 -4.068508 -3.332906 -3.466666 118 1 0 -4.204526 5.078777 -0.135449 119 1 0 5.464714 -4.403010 -0.034762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759485 0.0495619 0.0415497 Leave Link 202 at Thu Feb 4 14:50:22 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9415.7035637409 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3438768766 Hartrees. Nuclear repulsion after empirical dispersion term = 9415.3596868644 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 14:50:23 2016, MaxMem= 2147483648 cpu: 4.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.56D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5733912192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 15:50:58 2016, MaxMem= 2147483648 cpu: 28990.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 15:51:00 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 1.000000 0.000000 0.000000 Ang= 180.00 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 Thu Feb 4 15:51:24 2016, MaxMem= 2147483648 cpu: 189.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00868388045 DIIS: error= 9.13D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00868388045 IErMin= 1 ErrMin= 9.13D-06 ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-07 BMatP= 5.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.67D-06 MaxDP=8.99D-04 OVMax= 4.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.67D-06 CP: 1.00D+00 E= -4630.00868474805 Delta-E= -0.000000867602 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00868474805 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 5.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01 0.982D+00 Coeff: 0.182D-01 0.982D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=7.49D-05 DE=-8.68D-07 OVMax= 2.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.46D-07 CP: 1.00D+00 1.03D+00 E= -4630.00868466326 Delta-E= 0.000000084796 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00868474805 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.691D+00 0.322D+00 Coeff: -0.129D-01 0.691D+00 0.322D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=5.01D-05 DE= 8.48D-08 OVMax= 2.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.03D+00 4.95D-01 E= -4630.00868476944 Delta-E= -0.000000106180 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00868476944 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.388D+00 0.227D+00 0.398D+00 Coeff: -0.129D-01 0.388D+00 0.227D+00 0.398D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.56D-08 MaxDP=9.28D-06 DE=-1.06D-07 OVMax= 3.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 1.04D+00 5.30D-01 7.18D-01 E= -4630.00868477684 Delta-E= -0.000000007407 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00868477684 IErMin= 5 ErrMin= 7.71D-07 ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.180D+00 0.111D+00 0.284D+00 0.432D+00 Coeff: -0.684D-02 0.180D+00 0.111D+00 0.284D+00 0.432D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=4.11D-06 DE=-7.41D-09 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.04D+00 5.18D-01 7.58D-01 7.27D-01 E= -4630.00868477865 Delta-E= -0.000000001806 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00868477865 IErMin= 6 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.647D-01 0.414D-01 0.141D+00 0.330D+00 0.426D+00 Coeff: -0.285D-02 0.647D-01 0.414D-01 0.141D+00 0.330D+00 0.426D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.88D-06 DE=-1.81D-09 OVMax= 5.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.24D-09 CP: 1.00D+00 1.04D+00 5.18D-01 7.62D-01 8.05D-01 CP: 6.35D-01 E= -4630.00868477810 Delta-E= 0.000000000549 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4630.00868477865 IErMin= 7 ErrMin= 9.77D-08 ErrMax= 9.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.209D-01 0.141D-01 0.600D-01 0.173D+00 0.308D+00 Coeff-Com: 0.425D+00 Coeff: -0.104D-02 0.209D-01 0.141D-01 0.600D-01 0.173D+00 0.308D+00 Coeff: 0.425D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=5.07D-07 DE= 5.49D-10 OVMax= 1.73D-06 SCF Done: E(RB97D) = -4630.00868478 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0026 KE= 4.617997199172D+03 PE=-2.976342960373D+04 EE= 1.110006403292D+04 Leave Link 502 at Thu Feb 4 16:16:45 2016, MaxMem= 2147483648 cpu: 12074.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -396.93473 -76.24785 -76.24265 -49.24508 -43.90223 Alpha occ. eigenvalues -- -43.89972 -43.89893 -9.92543 -9.92376 -9.91808 Alpha occ. eigenvalues -- -9.91424 -9.91170 -9.91170 -9.91123 -9.90935 Alpha occ. eigenvalues -- -9.90919 -9.90847 -9.90819 -9.90799 -9.90734 Alpha occ. eigenvalues -- -9.90651 -9.90388 -9.90089 -9.90075 -9.90023 Alpha occ. eigenvalues -- -9.89984 -9.89862 -9.89735 -9.89656 -9.89568 Alpha occ. eigenvalues -- -9.89510 -9.89498 -9.89464 -9.89366 -9.89331 Alpha occ. eigenvalues -- -9.89283 -9.89267 -9.89259 -9.89238 -9.89130 Alpha occ. eigenvalues -- -9.89066 -9.88993 -9.88753 -9.88683 -9.88551 Alpha occ. eigenvalues -- -9.88498 -9.88307 -9.88290 -9.88287 -9.88262 Alpha occ. eigenvalues -- -9.87916 -9.87866 -9.87794 -9.87516 -9.87421 Alpha occ. eigenvalues -- -6.32188 -6.31606 -5.98535 -4.54644 -4.54531 Alpha occ. eigenvalues -- -4.54115 -4.54085 -4.53919 -4.53542 -4.21302 Alpha occ. eigenvalues -- -4.20511 -4.20234 -1.11215 -1.11047 -1.10816 Alpha occ. eigenvalues -- -1.10295 -1.10217 -0.78861 -0.78731 -0.78241 Alpha occ. eigenvalues -- -0.78179 -0.74389 -0.74177 -0.73857 -0.73614 Alpha occ. eigenvalues -- -0.71607 -0.71548 -0.71313 -0.71077 -0.67941 Alpha occ. eigenvalues -- -0.67794 -0.66503 -0.66415 -0.65447 -0.65332 Alpha occ. eigenvalues -- -0.65239 -0.65085 -0.62281 -0.62202 -0.61712 Alpha occ. eigenvalues -- -0.61628 -0.61270 -0.61178 -0.60931 -0.60512 Alpha occ. eigenvalues -- -0.57993 -0.57449 -0.56676 -0.56488 -0.56308 Alpha occ. eigenvalues -- -0.56211 -0.54547 -0.54417 -0.53475 -0.53178 Alpha occ. eigenvalues -- -0.52376 -0.52186 -0.49867 -0.49114 -0.48489 Alpha occ. eigenvalues -- -0.48240 -0.47943 -0.47742 -0.45744 -0.45031 Alpha occ. eigenvalues -- -0.44901 -0.43571 -0.43458 -0.43045 -0.42644 Alpha occ. eigenvalues -- -0.42539 -0.40805 -0.40566 -0.40318 -0.39821 Alpha occ. eigenvalues -- -0.39772 -0.39662 -0.39358 -0.39133 -0.39014 Alpha occ. eigenvalues -- -0.38947 -0.38750 -0.38666 -0.38492 -0.38053 Alpha occ. eigenvalues -- -0.37847 -0.37764 -0.37292 -0.36885 -0.36719 Alpha occ. eigenvalues -- -0.36228 -0.36111 -0.36026 -0.35960 -0.35622 Alpha occ. eigenvalues -- -0.35581 -0.35314 -0.34865 -0.34764 -0.34723 Alpha occ. eigenvalues -- -0.34461 -0.34297 -0.34062 -0.33973 -0.33857 Alpha occ. eigenvalues -- -0.33692 -0.33519 -0.33306 -0.33098 -0.32695 Alpha occ. eigenvalues -- -0.32620 -0.32529 -0.31999 -0.31821 -0.31694 Alpha occ. eigenvalues -- -0.31508 -0.31350 -0.31295 -0.31053 -0.30986 Alpha occ. eigenvalues -- -0.30593 -0.30389 -0.30338 -0.30039 -0.29799 Alpha occ. eigenvalues -- -0.29688 -0.29490 -0.29318 -0.29215 -0.29040 Alpha occ. eigenvalues -- -0.28874 -0.28546 -0.28369 -0.28205 -0.28040 Alpha occ. eigenvalues -- -0.27787 -0.27737 -0.27526 -0.27317 -0.27213 Alpha occ. eigenvalues -- -0.27128 -0.26819 -0.25507 -0.23729 -0.22858 Alpha occ. eigenvalues -- -0.22010 -0.21292 -0.21021 -0.20913 -0.20693 Alpha occ. eigenvalues -- -0.20509 -0.20020 -0.16203 -0.15624 Alpha virt. eigenvalues -- -0.10836 -0.04847 -0.04498 -0.04057 -0.03888 Alpha virt. eigenvalues -- -0.03486 -0.03117 -0.02921 -0.02814 -0.01517 Alpha virt. eigenvalues -- 0.00260 0.01837 0.02238 0.02593 0.02914 Alpha virt. eigenvalues -- 0.03524 0.03711 0.03761 0.04411 0.04508 Alpha virt. eigenvalues -- 0.04652 0.04753 0.05086 0.05436 0.05989 Alpha virt. eigenvalues -- 0.06115 0.06596 0.06766 0.06836 0.06996 Alpha virt. eigenvalues -- 0.07266 0.07622 0.07817 0.07951 0.08176 Alpha virt. eigenvalues -- 0.08325 0.08369 0.08460 0.08818 0.08945 Alpha virt. eigenvalues -- 0.09158 0.09403 0.09623 0.09835 0.09854 Alpha virt. eigenvalues -- 0.10188 0.10242 0.10490 0.10606 0.10977 Alpha virt. eigenvalues -- 0.11069 0.11376 0.11635 0.11840 0.12122 Alpha virt. eigenvalues -- 0.12238 0.12348 0.12636 0.12797 0.12942 Alpha virt. eigenvalues -- 0.13136 0.13308 0.13312 0.13488 0.13544 Alpha virt. eigenvalues -- 0.13817 0.13999 0.14157 0.14292 0.14523 Alpha virt. eigenvalues -- 0.14595 0.14693 0.14904 0.14982 0.15150 Alpha virt. eigenvalues -- 0.15313 0.15531 0.15757 0.16109 0.16157 Alpha virt. eigenvalues -- 0.16401 0.16467 0.16690 0.16882 0.16937 Alpha virt. eigenvalues -- 0.17069 0.17364 0.17401 0.17651 0.18030 Alpha virt. eigenvalues -- 0.18314 0.18637 0.18782 0.18922 0.19170 Alpha virt. eigenvalues -- 0.19592 0.19897 0.20011 0.20308 0.20544 Alpha virt. eigenvalues -- 0.20797 0.21170 0.21309 0.21359 0.21507 Alpha virt. eigenvalues -- 0.21821 0.21969 0.22270 0.22400 0.22591 Alpha virt. eigenvalues -- 0.22794 0.23014 0.23138 0.23350 0.23545 Alpha virt. eigenvalues -- 0.23579 0.23935 0.24196 0.24345 0.24604 Alpha virt. eigenvalues -- 0.24863 0.25319 0.25461 0.25519 0.25685 Alpha virt. eigenvalues -- 0.25869 0.26317 0.26460 0.27069 0.27168 Alpha virt. eigenvalues -- 0.27620 0.27753 0.27934 0.28064 0.28327 Alpha virt. eigenvalues -- 0.28699 0.29022 0.29238 0.29344 0.29651 Alpha virt. eigenvalues -- 0.29778 0.29828 0.30193 0.30433 0.30586 Alpha virt. eigenvalues -- 0.30802 0.31004 0.31449 0.31546 0.31695 Alpha virt. eigenvalues -- 0.32039 0.32370 0.32495 0.32731 0.32931 Alpha virt. eigenvalues -- 0.33321 0.33431 0.33587 0.33812 0.34056 Alpha virt. eigenvalues -- 0.34293 0.34388 0.34699 0.35009 0.35248 Alpha virt. eigenvalues -- 0.35426 0.35661 0.35729 0.36046 0.36269 Alpha virt. eigenvalues -- 0.36734 0.37289 0.37351 0.37542 0.37693 Alpha virt. eigenvalues -- 0.37936 0.38185 0.38568 0.38760 0.39022 Alpha virt. eigenvalues -- 0.39547 0.39617 0.39858 0.39991 0.40208 Alpha virt. eigenvalues -- 0.40331 0.40612 0.40785 0.41139 0.41383 Alpha virt. eigenvalues -- 0.41651 0.41765 0.41868 0.42105 0.42137 Alpha virt. eigenvalues -- 0.42534 0.42645 0.42823 0.43105 0.43287 Alpha virt. eigenvalues -- 0.43403 0.43684 0.44135 0.44268 0.44498 Alpha virt. eigenvalues -- 0.44585 0.44968 0.45120 0.45331 0.45551 Alpha virt. eigenvalues -- 0.45677 0.45897 0.46156 0.46261 0.46395 Alpha virt. eigenvalues -- 0.46893 0.47027 0.47231 0.47426 0.47599 Alpha virt. eigenvalues -- 0.47802 0.48030 0.48257 0.48346 0.48547 Alpha virt. eigenvalues -- 0.48822 0.49094 0.49350 0.49674 0.49698 Alpha virt. eigenvalues -- 0.50118 0.50205 0.50413 0.50562 0.50688 Alpha virt. eigenvalues -- 0.50855 0.51113 0.51299 0.51478 0.51672 Alpha virt. eigenvalues -- 0.51795 0.51975 0.52209 0.52236 0.52432 Alpha virt. eigenvalues -- 0.52577 0.52814 0.52839 0.52997 0.53138 Alpha virt. eigenvalues -- 0.53367 0.53481 0.53709 0.53784 0.53818 Alpha virt. eigenvalues -- 0.54046 0.54210 0.54451 0.54707 0.54765 Alpha virt. eigenvalues -- 0.55097 0.55499 0.55554 0.55707 0.55790 Alpha virt. eigenvalues -- 0.56074 0.56142 0.56329 0.56608 0.56619 Alpha virt. eigenvalues -- 0.56835 0.56951 0.57127 0.57265 0.57339 Alpha virt. eigenvalues -- 0.57574 0.57842 0.57960 0.58045 0.58278 Alpha virt. eigenvalues -- 0.58338 0.58466 0.58577 0.58931 0.59024 Alpha virt. eigenvalues -- 0.59048 0.59359 0.59619 0.59695 0.59854 Alpha virt. eigenvalues -- 0.60015 0.60087 0.60525 0.60588 0.60801 Alpha virt. eigenvalues -- 0.60949 0.61186 0.61318 0.61547 0.61748 Alpha virt. eigenvalues -- 0.61765 0.62063 0.62334 0.62512 0.62591 Alpha virt. eigenvalues -- 0.62852 0.62927 0.63345 0.63488 0.63924 Alpha virt. eigenvalues -- 0.64161 0.64396 0.64667 0.64736 0.64890 Alpha virt. eigenvalues -- 0.65154 0.65550 0.65842 0.66061 0.66264 Alpha virt. eigenvalues -- 0.66622 0.66777 0.66914 0.67155 0.67531 Alpha virt. eigenvalues -- 0.67827 0.68037 0.68176 0.68454 0.68558 Alpha virt. eigenvalues -- 0.68784 0.69240 0.69526 0.69821 0.69918 Alpha virt. eigenvalues -- 0.70278 0.70387 0.70601 0.70859 0.70935 Alpha virt. eigenvalues -- 0.71303 0.71507 0.71568 0.71767 0.72045 Alpha virt. eigenvalues -- 0.72431 0.72514 0.72764 0.72935 0.73040 Alpha virt. eigenvalues -- 0.73320 0.73516 0.73999 0.74193 0.74491 Alpha virt. eigenvalues -- 0.74563 0.74665 0.75140 0.75347 0.75396 Alpha virt. eigenvalues -- 0.75569 0.75756 0.76129 0.76306 0.76762 Alpha virt. eigenvalues -- 0.77005 0.77187 0.77393 0.77583 0.77767 Alpha virt. eigenvalues -- 0.77864 0.78075 0.78510 0.78756 0.78973 Alpha virt. eigenvalues -- 0.79256 0.79767 0.80070 0.80374 0.80716 Alpha virt. eigenvalues -- 0.80838 0.81054 0.81314 0.81723 0.81922 Alpha virt. eigenvalues -- 0.82016 0.82121 0.82525 0.82599 0.83026 Alpha virt. eigenvalues -- 0.83201 0.83863 0.84220 0.84633 0.84825 Alpha virt. eigenvalues -- 0.85180 0.85356 0.85557 0.85833 0.86321 Alpha virt. eigenvalues -- 0.86502 0.86693 0.86924 0.87668 0.87771 Alpha virt. eigenvalues -- 0.87978 0.88176 0.88426 0.88686 0.89027 Alpha virt. eigenvalues -- 0.89167 0.89526 0.89805 0.90125 0.90564 Alpha virt. eigenvalues -- 0.90664 0.90886 0.91107 0.91281 0.91685 Alpha virt. eigenvalues -- 0.92181 0.92265 0.92814 0.93174 0.93397 Alpha virt. eigenvalues -- 0.93704 0.94030 0.94413 0.94632 0.94949 Alpha virt. eigenvalues -- 0.95107 0.95201 0.95639 0.95733 0.95888 Alpha virt. eigenvalues -- 0.96366 0.96630 0.96938 0.97283 0.97422 Alpha virt. eigenvalues -- 0.97784 0.98017 0.98625 0.98811 0.98972 Alpha virt. eigenvalues -- 0.99563 0.99818 1.00061 1.00267 1.00743 Alpha virt. eigenvalues -- 1.01042 1.01323 1.01662 1.01992 1.02316 Alpha virt. eigenvalues -- 1.02650 1.02982 1.03220 1.03695 1.03824 Alpha virt. eigenvalues -- 1.04137 1.04167 1.04813 1.04895 1.04930 Alpha virt. eigenvalues -- 1.05116 1.05547 1.05689 1.05875 1.06202 Alpha virt. eigenvalues -- 1.06472 1.06539 1.07124 1.07758 1.08180 Alpha virt. eigenvalues -- 1.08562 1.08731 1.08978 1.09260 1.09543 Alpha virt. eigenvalues -- 1.09606 1.09948 1.10246 1.10464 1.10808 Alpha virt. eigenvalues -- 1.11004 1.11294 1.11862 1.12002 1.12059 Alpha virt. eigenvalues -- 1.12484 1.12770 1.12901 1.13161 1.13412 Alpha virt. eigenvalues -- 1.13671 1.13995 1.14126 1.14427 1.14526 Alpha virt. eigenvalues -- 1.14734 1.14851 1.14966 1.15457 1.15764 Alpha virt. eigenvalues -- 1.15828 1.16173 1.16271 1.16749 1.16786 Alpha virt. eigenvalues -- 1.16964 1.17428 1.17515 1.17698 1.17759 Alpha virt. eigenvalues -- 1.18409 1.18466 1.18732 1.18947 1.19166 Alpha virt. eigenvalues -- 1.19406 1.19695 1.19733 1.20027 1.20268 Alpha virt. eigenvalues -- 1.20325 1.20503 1.20734 1.21008 1.21394 Alpha virt. eigenvalues -- 1.21627 1.21753 1.22104 1.22390 1.22688 Alpha virt. eigenvalues -- 1.23111 1.23298 1.23424 1.23525 1.23967 Alpha virt. eigenvalues -- 1.24175 1.24449 1.24695 1.25221 1.25467 Alpha virt. eigenvalues -- 1.25531 1.25658 1.25967 1.26294 1.26689 Alpha virt. eigenvalues -- 1.26926 1.27038 1.27358 1.27750 1.27821 Alpha virt. eigenvalues -- 1.28147 1.28374 1.28447 1.28955 1.29198 Alpha virt. eigenvalues -- 1.29732 1.30025 1.30288 1.30392 1.30531 Alpha virt. eigenvalues -- 1.30611 1.31082 1.31216 1.31549 1.31710 Alpha virt. eigenvalues -- 1.32208 1.32396 1.32509 1.32839 1.33472 Alpha virt. eigenvalues -- 1.33748 1.33986 1.34082 1.34256 1.34605 Alpha virt. eigenvalues -- 1.34961 1.35394 1.35726 1.36340 1.36624 Alpha virt. eigenvalues -- 1.36929 1.37067 1.37443 1.37602 1.38124 Alpha virt. eigenvalues -- 1.38314 1.38491 1.38962 1.39854 1.40109 Alpha virt. eigenvalues -- 1.40394 1.40653 1.40811 1.41118 1.41518 Alpha virt. eigenvalues -- 1.42191 1.42455 1.42636 1.42883 1.43039 Alpha virt. eigenvalues -- 1.43358 1.43912 1.44196 1.44712 1.44805 Alpha virt. eigenvalues -- 1.45278 1.45409 1.45775 1.46328 1.46438 Alpha virt. eigenvalues -- 1.46598 1.46778 1.46952 1.47386 1.47637 Alpha virt. eigenvalues -- 1.47980 1.48124 1.48430 1.48558 1.49209 Alpha virt. eigenvalues -- 1.49492 1.49801 1.49955 1.50290 1.50741 Alpha virt. eigenvalues -- 1.50960 1.51098 1.51333 1.51697 1.52185 Alpha virt. eigenvalues -- 1.52726 1.53229 1.53372 1.53916 1.54282 Alpha virt. eigenvalues -- 1.54904 1.55312 1.55480 1.55840 1.56289 Alpha virt. eigenvalues -- 1.56781 1.57013 1.57497 1.58154 1.58363 Alpha virt. eigenvalues -- 1.58768 1.59044 1.59623 1.60104 1.60244 Alpha virt. eigenvalues -- 1.61008 1.61506 1.62152 1.63934 1.64454 Alpha virt. eigenvalues -- 1.65078 1.65354 1.65773 1.66144 1.66880 Alpha virt. eigenvalues -- 1.67341 1.67564 1.67934 1.68659 1.68715 Alpha virt. eigenvalues -- 1.68974 1.69313 1.69828 1.70144 1.71760 Alpha virt. eigenvalues -- 1.72456 1.72689 1.72940 1.73446 1.74016 Alpha virt. eigenvalues -- 1.74800 1.75052 1.75202 1.75771 1.75820 Alpha virt. eigenvalues -- 1.76224 1.76355 1.77024 1.77057 1.77425 Alpha virt. eigenvalues -- 1.77582 1.78316 1.78556 1.78859 1.79275 Alpha virt. eigenvalues -- 1.79510 1.79667 1.80261 1.80996 1.81140 Alpha virt. eigenvalues -- 1.81459 1.81725 1.82380 1.83155 1.83366 Alpha virt. eigenvalues -- 1.83416 1.83877 1.84466 1.84519 1.84899 Alpha virt. eigenvalues -- 1.85501 1.85743 1.85980 1.86539 1.86750 Alpha virt. eigenvalues -- 1.86891 1.87419 1.88041 1.88105 1.88289 Alpha virt. eigenvalues -- 1.88541 1.89380 1.89534 1.89572 1.90068 Alpha virt. eigenvalues -- 1.90558 1.90777 1.91389 1.91760 1.92483 Alpha virt. eigenvalues -- 1.92605 1.93226 1.93736 1.94588 1.94803 Alpha virt. eigenvalues -- 1.95204 1.95396 1.96024 1.96388 1.97071 Alpha virt. eigenvalues -- 1.97506 1.98646 2.00128 2.00737 2.01096 Alpha virt. eigenvalues -- 2.02287 2.02876 2.03662 2.03908 2.04086 Alpha virt. eigenvalues -- 2.05027 2.05513 2.05754 2.05955 2.06258 Alpha virt. eigenvalues -- 2.06472 2.06846 2.07373 2.07572 2.08066 Alpha virt. eigenvalues -- 2.09145 2.09354 2.09818 2.10259 2.10922 Alpha virt. eigenvalues -- 2.11033 2.11290 2.11917 2.12117 2.12775 Alpha virt. eigenvalues -- 2.12953 2.13308 2.13780 2.14076 2.14253 Alpha virt. eigenvalues -- 2.14786 2.15524 2.15554 2.16038 2.16204 Alpha virt. eigenvalues -- 2.16448 2.16672 2.16967 2.17306 2.17387 Alpha virt. eigenvalues -- 2.17714 2.18111 2.18453 2.18817 2.19332 Alpha virt. eigenvalues -- 2.19517 2.19814 2.20022 2.20368 2.20588 Alpha virt. eigenvalues -- 2.20878 2.21130 2.21441 2.21724 2.21943 Alpha virt. eigenvalues -- 2.22267 2.22772 2.23259 2.23835 2.24171 Alpha virt. eigenvalues -- 2.24333 2.24951 2.25102 2.25416 2.25576 Alpha virt. eigenvalues -- 2.25881 2.26145 2.26237 2.26505 2.27068 Alpha virt. eigenvalues -- 2.27143 2.27460 2.27872 2.28001 2.28385 Alpha virt. eigenvalues -- 2.28519 2.28861 2.29029 2.29057 2.29628 Alpha virt. eigenvalues -- 2.30088 2.30138 2.30749 2.31036 2.31376 Alpha virt. eigenvalues -- 2.31670 2.32371 2.32478 2.32862 2.33039 Alpha virt. eigenvalues -- 2.33699 2.34404 2.34651 2.34813 2.35383 Alpha virt. eigenvalues -- 2.35561 2.36056 2.36314 2.36491 2.36806 Alpha virt. eigenvalues -- 2.37182 2.37579 2.37815 2.39082 2.39281 Alpha virt. eigenvalues -- 2.39957 2.40185 2.40518 2.40777 2.41702 Alpha virt. eigenvalues -- 2.42111 2.42291 2.42950 2.43397 2.43554 Alpha virt. eigenvalues -- 2.44386 2.44759 2.45567 2.45767 2.46507 Alpha virt. eigenvalues -- 2.46679 2.48621 2.49511 2.49648 2.50285 Alpha virt. eigenvalues -- 2.50904 2.51002 2.51712 2.51993 2.52253 Alpha virt. eigenvalues -- 2.52516 2.53208 2.53339 2.53829 2.54037 Alpha virt. eigenvalues -- 2.54299 2.54604 2.55222 2.55381 2.55644 Alpha virt. eigenvalues -- 2.55930 2.56517 2.56775 2.57344 2.58161 Alpha virt. eigenvalues -- 2.58725 2.59021 2.59478 2.59855 2.60327 Alpha virt. eigenvalues -- 2.60616 2.61003 2.61226 2.61577 2.61663 Alpha virt. eigenvalues -- 2.62106 2.62795 2.63162 2.63575 2.63653 Alpha virt. eigenvalues -- 2.64229 2.64763 2.65076 2.65315 2.65579 Alpha virt. eigenvalues -- 2.65737 2.66127 2.66650 2.67090 2.67209 Alpha virt. eigenvalues -- 2.67621 2.68187 2.68592 2.68833 2.68908 Alpha virt. eigenvalues -- 2.69544 2.69653 2.70533 2.70997 2.71989 Alpha virt. eigenvalues -- 2.72396 2.72725 2.73813 2.74517 2.74537 Alpha virt. eigenvalues -- 2.75565 2.76539 2.76895 2.77287 2.77799 Alpha virt. eigenvalues -- 2.78060 2.78252 2.78576 2.79167 2.79323 Alpha virt. eigenvalues -- 2.79900 2.79974 2.80464 2.80920 2.81028 Alpha virt. eigenvalues -- 2.81617 2.82434 2.82831 2.82847 2.83641 Alpha virt. eigenvalues -- 2.83892 2.84131 2.85678 2.86520 2.86966 Alpha virt. eigenvalues -- 2.88229 2.88837 2.88974 2.89923 2.90401 Alpha virt. eigenvalues -- 2.91000 2.91439 2.92025 2.92402 2.92900 Alpha virt. eigenvalues -- 2.93123 2.93853 2.94509 2.95072 2.95400 Alpha virt. eigenvalues -- 2.96217 2.96714 2.97438 2.97738 2.98089 Alpha virt. eigenvalues -- 2.98662 2.98871 2.99278 2.99795 2.99985 Alpha virt. eigenvalues -- 3.00466 3.01306 3.01946 3.02489 3.02865 Alpha virt. eigenvalues -- 3.03212 3.03607 3.04680 3.05196 3.06196 Alpha virt. eigenvalues -- 3.06586 3.07681 3.07931 3.08144 3.08289 Alpha virt. eigenvalues -- 3.08643 3.08954 3.09659 3.09936 3.10308 Alpha virt. eigenvalues -- 3.10611 3.11269 3.11798 3.12483 3.12937 Alpha virt. eigenvalues -- 3.13286 3.13631 3.14062 3.14288 3.14816 Alpha virt. eigenvalues -- 3.15192 3.15322 3.15696 3.15925 3.16397 Alpha virt. eigenvalues -- 3.16769 3.16927 3.17045 3.17462 3.17621 Alpha virt. eigenvalues -- 3.18020 3.18181 3.18645 3.18928 3.19478 Alpha virt. eigenvalues -- 3.19615 3.20025 3.20194 3.20533 3.20918 Alpha virt. eigenvalues -- 3.20978 3.21126 3.21744 3.22233 3.22371 Alpha virt. eigenvalues -- 3.22609 3.22793 3.23021 3.23238 3.23773 Alpha virt. eigenvalues -- 3.23991 3.24422 3.25145 3.25193 3.25447 Alpha virt. eigenvalues -- 3.25688 3.25913 3.26197 3.26517 3.26832 Alpha virt. eigenvalues -- 3.27302 3.27645 3.28227 3.28405 3.28817 Alpha virt. eigenvalues -- 3.29121 3.29249 3.29809 3.30100 3.30536 Alpha virt. eigenvalues -- 3.31233 3.31677 3.31984 3.32360 3.32702 Alpha virt. eigenvalues -- 3.33520 3.34587 3.35104 3.35354 3.35647 Alpha virt. eigenvalues -- 3.36040 3.36095 3.36636 3.37221 3.37441 Alpha virt. eigenvalues -- 3.38052 3.38124 3.38899 3.39176 3.39589 Alpha virt. eigenvalues -- 3.39861 3.40070 3.40413 3.40606 3.40691 Alpha virt. eigenvalues -- 3.40911 3.41677 3.41892 3.42075 3.42509 Alpha virt. eigenvalues -- 3.42678 3.42926 3.43152 3.43654 3.43761 Alpha virt. eigenvalues -- 3.44134 3.44332 3.44604 3.44690 3.44856 Alpha virt. eigenvalues -- 3.45361 3.45387 3.45630 3.45761 3.46187 Alpha virt. eigenvalues -- 3.46321 3.46525 3.46962 3.47102 3.47502 Alpha virt. eigenvalues -- 3.47856 3.48030 3.48255 3.48529 3.49053 Alpha virt. eigenvalues -- 3.49259 3.49422 3.49598 3.49925 3.49988 Alpha virt. eigenvalues -- 3.50445 3.50874 3.51270 3.51317 3.51541 Alpha virt. eigenvalues -- 3.51752 3.51883 3.52159 3.52464 3.52636 Alpha virt. eigenvalues -- 3.52941 3.53290 3.53504 3.53638 3.53946 Alpha virt. eigenvalues -- 3.54260 3.54385 3.54784 3.55036 3.55474 Alpha virt. eigenvalues -- 3.55578 3.56109 3.56178 3.56271 3.56576 Alpha virt. eigenvalues -- 3.56844 3.57280 3.57749 3.58090 3.58264 Alpha virt. eigenvalues -- 3.58852 3.59150 3.59373 3.59563 3.59781 Alpha virt. eigenvalues -- 3.60011 3.60218 3.60664 3.60826 3.61154 Alpha virt. eigenvalues -- 3.61676 3.61821 3.62301 3.62405 3.62695 Alpha virt. eigenvalues -- 3.63113 3.63261 3.63538 3.63842 3.64186 Alpha virt. eigenvalues -- 3.64582 3.64784 3.65157 3.65440 3.65623 Alpha virt. eigenvalues -- 3.65733 3.66392 3.66450 3.66840 3.67204 Alpha virt. eigenvalues -- 3.67773 3.67892 3.68117 3.68360 3.68584 Alpha virt. eigenvalues -- 3.68838 3.69167 3.69489 3.69883 3.70095 Alpha virt. eigenvalues -- 3.70204 3.70414 3.70741 3.70954 3.71157 Alpha virt. eigenvalues -- 3.71338 3.71398 3.71684 3.72040 3.72601 Alpha virt. eigenvalues -- 3.72666 3.73257 3.73432 3.73923 3.74442 Alpha virt. eigenvalues -- 3.74802 3.75452 3.75684 3.76408 3.76822 Alpha virt. eigenvalues -- 3.77101 3.78038 3.78639 3.79053 3.79369 Alpha virt. eigenvalues -- 3.79825 3.80086 3.80237 3.81283 3.81525 Alpha virt. eigenvalues -- 3.81921 3.82130 3.82955 3.84022 3.84156 Alpha virt. eigenvalues -- 3.84208 3.84716 3.85167 3.85817 3.86477 Alpha virt. eigenvalues -- 3.86613 3.86995 3.87662 3.87895 3.88100 Alpha virt. eigenvalues -- 3.88354 3.88881 3.90650 3.91003 3.91472 Alpha virt. eigenvalues -- 3.92162 3.92713 3.93236 3.93947 3.94205 Alpha virt. eigenvalues -- 3.95019 3.95930 3.97960 3.98772 3.99358 Alpha virt. eigenvalues -- 3.99571 4.00949 4.01599 4.03213 4.03804 Alpha virt. eigenvalues -- 4.04323 4.05215 4.05994 4.06517 4.07623 Alpha virt. eigenvalues -- 4.08294 4.08572 4.08811 4.10060 4.10710 Alpha virt. eigenvalues -- 4.11017 4.12212 4.12530 4.12712 4.12879 Alpha virt. eigenvalues -- 4.12991 4.13058 4.13233 4.13518 4.13714 Alpha virt. eigenvalues -- 4.13795 4.14209 4.14695 4.15200 4.15529 Alpha virt. eigenvalues -- 4.15758 4.16197 4.16966 4.17467 4.17884 Alpha virt. eigenvalues -- 4.18110 4.18275 4.18596 4.18937 4.19433 Alpha virt. eigenvalues -- 4.19706 4.19775 4.20370 4.20840 4.21753 Alpha virt. eigenvalues -- 4.22530 4.22708 4.23405 4.23788 4.24413 Alpha virt. eigenvalues -- 4.24617 4.25263 4.27165 4.28006 4.28630 Alpha virt. eigenvalues -- 4.30654 4.31553 4.31860 4.33115 4.33874 Alpha virt. eigenvalues -- 4.35686 4.36806 4.37202 4.37911 4.39189 Alpha virt. eigenvalues -- 4.39948 4.40158 4.41024 4.41203 4.41322 Alpha virt. eigenvalues -- 4.41442 4.42977 4.43918 4.45288 4.45530 Alpha virt. eigenvalues -- 4.46996 4.49084 4.52812 4.53105 4.53418 Alpha virt. eigenvalues -- 4.54014 4.57246 4.58426 4.58799 4.59248 Alpha virt. eigenvalues -- 4.60764 4.70281 4.72023 4.73278 4.73349 Alpha virt. eigenvalues -- 4.73795 4.78948 4.80217 4.81292 4.81478 Alpha virt. eigenvalues -- 4.82210 5.16506 5.16573 5.16724 5.17012 Alpha virt. eigenvalues -- 5.86796 7.28067 7.36644 13.94894 13.98873 Alpha virt. eigenvalues -- 14.13113 14.14794 14.27178 14.29359 23.47586 Alpha virt. eigenvalues -- 23.48117 23.50504 23.52352 23.70332 23.70727 Alpha virt. eigenvalues -- 23.71100 23.71307 23.71693 23.72182 23.72641 Alpha virt. eigenvalues -- 23.73156 23.84196 23.84879 23.85475 23.85751 Alpha virt. eigenvalues -- 23.85860 23.85967 23.86237 23.86463 23.87215 Alpha virt. eigenvalues -- 23.87344 23.87632 23.88085 23.88245 23.88685 Alpha virt. eigenvalues -- 23.89675 23.89741 23.92229 23.92385 23.92861 Alpha virt. eigenvalues -- 23.93437 23.93732 23.93909 23.94370 23.95013 Alpha virt. eigenvalues -- 23.96251 23.96376 23.97363 23.97703 23.99626 Alpha virt. eigenvalues -- 24.00125 24.00710 24.01021 24.04002 24.04685 Alpha virt. eigenvalues -- 24.05847 24.06502 43.89227 163.14616 163.24620 Alpha virt. eigenvalues -- 223.56109 223.68332 223.74417 842.95631 Condensed to atoms (all electrons): Mulliken charges: 1 1 P -0.103711 2 P -0.157068 3 C -0.340289 4 C 0.102597 5 C -0.068128 6 H 0.036178 7 C -0.069488 8 C -0.054657 9 H 0.043172 10 C 0.188721 11 C -0.092700 12 H 0.071980 13 C -0.213047 14 H 0.123565 15 H 0.070358 16 H 0.074587 17 C -0.236164 18 H 0.081605 19 H 0.084469 20 H 0.084348 21 C -0.144145 22 H 0.078835 23 C -0.203764 24 H 0.109922 25 H 0.076339 26 H 0.064345 27 C -0.222796 28 H 0.064324 29 H 0.074857 30 H 0.124247 31 C -0.202400 32 C 0.100393 33 C -0.062919 34 H 0.045129 35 C -0.097673 36 C -0.039919 37 H 0.043689 38 C 0.074701 39 C -0.160363 40 H 0.081123 41 C -0.227109 42 H 0.094838 43 H 0.115149 44 H 0.081985 45 C -0.209139 46 H 0.086262 47 H 0.096240 48 H 0.115171 49 C -0.134108 50 H 0.102049 51 C -0.206546 52 H 0.089419 53 H 0.078508 54 H 0.073532 55 C -0.233231 56 H 0.069003 57 H 0.074363 58 H 0.109045 59 C -0.190898 60 C 0.129490 61 C -0.039768 62 H 0.042932 63 C -0.092287 64 C -0.070193 65 H 0.040420 66 C 0.074696 67 C -0.145189 68 H 0.088063 69 C -0.230166 70 H 0.129684 71 H 0.072174 72 H 0.069828 73 C -0.211717 74 H 0.074037 75 H 0.079013 76 H 0.087445 77 C -0.105677 78 H 0.029393 79 C -0.211189 80 H 0.116777 81 H 0.116242 82 H 0.079817 83 C -0.248896 84 H 0.085830 85 H 0.106988 86 H 0.092353 87 C -0.361807 88 C 0.192553 89 C -0.056237 90 H 0.037945 91 C -0.081259 92 C -0.057610 93 H 0.042633 94 C 0.188025 95 C -0.171780 96 H 0.104107 97 C -0.220705 98 H 0.133445 99 H 0.079405 100 H 0.074152 101 C -0.219065 102 H 0.071966 103 H 0.081507 104 H 0.092938 105 C -0.159769 106 H 0.092861 107 C -0.206590 108 H 0.116265 109 H 0.072930 110 H 0.066289 111 C -0.208341 112 H 0.069613 113 H 0.077829 114 H 0.106318 115 Ge 0.305805 116 H 0.040943 117 H 0.041025 118 H 0.040622 119 H 0.039103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.103711 2 P -0.157068 3 C -0.340289 4 C 0.102597 5 C -0.031950 7 C -0.028463 8 C -0.011485 10 C 0.188721 11 C -0.020721 13 C 0.055462 17 C 0.014260 21 C -0.065310 23 C 0.046842 27 C 0.040632 31 C -0.202400 32 C 0.100393 33 C -0.017790 35 C -0.057051 36 C 0.003769 38 C 0.074701 39 C -0.079240 41 C 0.064862 45 C 0.088533 49 C -0.032059 51 C 0.034913 55 C 0.019179 59 C -0.190898 60 C 0.129490 61 C 0.003164 63 C -0.053183 64 C -0.029773 66 C 0.074696 67 C -0.057125 69 C 0.041519 73 C 0.028778 77 C -0.076284 79 C 0.101647 83 C 0.036275 87 C -0.361807 88 C 0.192553 89 C -0.018292 91 C -0.040315 92 C -0.014977 94 C 0.188025 95 C -0.067673 97 C 0.066297 101 C 0.027347 105 C -0.066908 107 C 0.048895 111 C 0.045419 115 Ge 0.305805 Electronic spatial extent (au): = 29998.1017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2294 Y= 0.2770 Z= 0.1241 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -341.1187 YY= -325.3876 ZZ= -344.4418 XY= 3.7174 XZ= 4.5614 YZ= -1.0175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1360 YY= 11.5951 ZZ= -7.4591 XY= 3.7174 XZ= 4.5614 YZ= -1.0175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3950 YYY= 1.3145 ZZZ= 32.0993 XYY= 2.3821 XXY= -15.2432 XXZ= 2.0971 XZZ= 4.4880 YZZ= -1.3881 YYZ= 31.3881 XYZ= -1.4208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22481.9069 YYYY= -12170.6517 ZZZZ= -7083.8891 XXXY= -84.7489 XXXZ= 76.6325 YYYX= 3.6117 YYYZ= -39.5089 ZZZX= 106.1144 ZZZY= 10.5970 XXYY= -5589.9938 XXZZ= -4973.6565 YYZZ= -3278.2650 XXYZ= 38.0914 YYXZ= 83.4402 ZZXY= 97.4951 N-N= 9.415359686864D+03 E-N=-2.976342956805D+04 KE= 4.617997199172D+03 Leave Link 601 at Thu Feb 4 16:16:48 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 16:16:52 2016, MaxMem= 2147483648 cpu: 31.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 16:16:52 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 16:26:25 2016, MaxMem= 2147483648 cpu: 4559.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 9.02462498D-02 1.08998266D-01 4.88330942D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001429517 -0.000274231 0.000307198 2 15 -0.000620737 0.000466879 -0.000665485 3 6 0.001046272 0.000010458 0.000312558 4 6 0.000987156 0.000222043 -0.000143901 5 6 0.000126247 -0.000116331 -0.000555899 6 1 -0.000174297 0.000773637 -0.000420242 7 6 -0.000193970 -0.000018574 0.000068911 8 6 -0.000286132 0.000467366 0.000089363 9 1 -0.000016530 0.000125799 0.000231355 10 6 -0.000329183 -0.000909708 -0.000496700 11 6 -0.001049143 0.000616438 0.000219070 12 1 -0.000004677 -0.000044833 0.000049030 13 6 0.000292936 0.000434173 -0.000314046 14 1 -0.000353778 0.000109133 -0.000275594 15 1 0.000026927 0.000071104 -0.000220238 16 1 -0.000205776 0.000085788 0.000165640 17 6 0.000078475 -0.000297250 0.000531367 18 1 -0.000335185 0.000058460 0.000412758 19 1 -0.000048851 -0.000028151 -0.000159473 20 1 0.000010435 0.000008654 -0.000029273 21 6 0.000029042 0.000054872 0.000488161 22 1 0.000201402 -0.000112183 -0.000675356 23 6 -0.000018375 -0.000009121 0.000055555 24 1 0.000146194 0.000098793 -0.000072045 25 1 0.000028265 -0.000088257 0.000016852 26 1 -0.000052504 -0.000053240 0.000178689 27 6 0.000104274 0.000180393 -0.000060652 28 1 -0.000156235 0.000054854 0.000227784 29 1 0.000127002 -0.000170493 0.000016189 30 1 -0.000307631 -0.000339038 -0.000274904 31 6 -0.000173898 0.001523603 -0.000713717 32 6 0.000569576 -0.000608275 -0.000897466 33 6 -0.000519166 -0.000953140 0.000125945 34 1 -0.000034167 -0.000196732 0.000168514 35 6 0.000266500 -0.000090577 -0.000183244 36 6 0.000091533 0.000197266 0.000080206 37 1 -0.000392537 -0.000139172 -0.000010240 38 6 -0.000685540 0.001053932 0.001814432 39 6 0.000210535 -0.000633452 -0.000296958 40 1 0.000089953 0.000110536 0.000093898 41 6 -0.000081107 0.000191383 0.000153383 42 1 0.000099382 0.000147895 -0.000177735 43 1 0.000148087 -0.000103857 -0.000064356 44 1 0.000051475 0.000012265 0.000090710 45 6 0.000017190 -0.000118571 0.000451918 46 1 0.000002928 -0.000174474 -0.000033008 47 1 0.000213944 -0.000071448 -0.000024163 48 1 -0.000236090 0.000432894 0.000321130 49 6 -0.000580259 -0.001719678 -0.000570948 50 1 -0.000117112 -0.000156999 -0.000153956 51 6 0.000010676 0.000327483 0.000752992 52 1 0.000089667 0.000026089 -0.000264308 53 1 -0.000297979 0.000168197 -0.000143626 54 1 -0.000194178 -0.000208584 -0.000105285 55 6 0.000902898 0.000169647 0.000322988 56 1 -0.000286707 -0.000399252 0.000000562 57 1 0.000026189 0.000246896 -0.000054064 58 1 -0.000388939 0.000105393 -0.000328916 59 6 0.000570247 -0.000712886 0.000180587 60 6 -0.000351930 0.000143444 0.000952060 61 6 0.000093848 -0.000308234 0.000081682 62 1 0.000232683 -0.000118570 0.000176358 63 6 0.000375911 0.000235092 -0.000114799 64 6 -0.000511919 0.000092051 -0.000084459 65 1 -0.000898869 0.000579495 -0.000610053 66 6 -0.000598741 -0.000145575 -0.000184889 67 6 0.000382549 -0.000345860 -0.000600657 68 1 -0.000423276 -0.000473980 0.000053392 69 6 -0.000115695 0.000373879 0.000127403 70 1 -0.000071798 -0.000054869 -0.000518159 71 1 0.000075717 -0.000204833 0.000083655 72 1 0.000235777 0.000062387 0.000096622 73 6 -0.000263512 0.000096769 -0.000187116 74 1 0.000201522 0.000101865 0.000090777 75 1 0.000044279 -0.000189738 0.000103850 76 1 -0.000201104 0.000205311 0.000131595 77 6 0.000115902 -0.000900114 0.000224020 78 1 0.000256421 -0.000053351 0.000872215 79 6 -0.000222419 -0.000079141 -0.000136944 80 1 0.000552512 -0.000372603 -0.000349873 81 1 -0.000465521 0.000139329 -0.000034809 82 1 0.000181695 0.000543777 0.000519193 83 6 0.000557538 -0.000388401 -0.000128360 84 1 0.000467411 0.000652969 0.000433525 85 1 -0.000340426 -0.000081908 -0.000172035 86 1 0.000150587 -0.000067430 -0.000398455 87 6 0.000879527 -0.000559792 -0.000009348 88 6 0.000243392 0.001320909 0.000908854 89 6 -0.000272725 -0.000099580 -0.000240704 90 1 0.000028149 -0.000511668 0.000390154 91 6 0.000124865 -0.000497650 0.000062894 92 6 0.000518737 0.000213104 -0.000172103 93 1 0.000392948 0.000034131 -0.000351879 94 6 -0.001653712 0.000577049 -0.000433355 95 6 -0.000595918 0.001374801 -0.000334564 96 1 0.000019205 -0.000111278 -0.000118939 97 6 0.000420496 -0.000181891 0.000580894 98 1 -0.000237166 0.000153702 -0.000574580 99 1 -0.000245893 0.000015528 0.000257365 100 1 0.000083207 -0.000492396 -0.000198089 101 6 0.000080847 0.000104710 -0.000457506 102 1 0.000114965 -0.000328197 0.000072863 103 1 -0.000175079 0.000021191 0.000143740 104 1 -0.000020764 0.000053823 -0.000130101 105 6 0.000608461 -0.000484417 0.000206143 106 1 0.000336936 0.000344021 0.000072846 107 6 -0.000205682 -0.000184787 -0.000558136 108 1 0.000472504 0.000199386 0.000628924 109 1 0.000033518 0.000184950 -0.000118252 110 1 0.000068315 -0.000159064 -0.000074738 111 6 -0.000330816 0.000110076 0.000470912 112 1 0.000304596 -0.000202657 -0.000095344 113 1 -0.000193428 0.000182898 -0.000091684 114 1 -0.000300316 0.000060945 0.000013865 115 32 0.000033541 -0.000324559 0.000157936 116 1 0.000188716 -0.000283278 -0.000116141 117 1 -0.000101876 0.000254221 0.000214906 118 1 -0.000153479 -0.000317997 0.000016065 119 1 0.000220550 0.000288183 -0.000090581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814432 RMS 0.000403480 Leave Link 716 at Thu Feb 4 16:26:25 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.004053615 RMS 0.000493961 Search for a local minimum. Step number 1 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49396D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00245 0.00253 0.00273 0.00295 0.00311 Eigenvalues --- 0.00314 0.00338 0.00369 0.00369 0.00371 Eigenvalues --- 0.00390 0.00404 0.00407 0.00433 0.00552 Eigenvalues --- 0.01227 0.01231 0.01290 0.01293 0.01299 Eigenvalues --- 0.01318 0.01329 0.01355 0.01374 0.01377 Eigenvalues --- 0.01383 0.01418 0.01774 0.01804 0.01829 Eigenvalues --- 0.01847 0.02009 0.02015 0.02021 0.02021 Eigenvalues --- 0.02120 0.02129 0.02129 0.02131 0.02140 Eigenvalues --- 0.02140 0.02144 0.02161 0.02171 0.02175 Eigenvalues --- 0.02176 0.02186 0.02202 0.02206 0.02210 Eigenvalues --- 0.02225 0.03441 0.03485 0.03588 0.03603 Eigenvalues --- 0.03623 0.03652 0.03675 0.03764 0.03952 Eigenvalues --- 0.04837 0.04845 0.04852 0.04859 0.04890 Eigenvalues --- 0.04952 0.04965 0.05026 0.05273 0.05369 Eigenvalues --- 0.05371 0.05374 0.05375 0.05377 0.05387 Eigenvalues --- 0.05393 0.05396 0.05412 0.05429 0.05439 Eigenvalues --- 0.05439 0.05447 0.05447 0.05458 0.05470 Eigenvalues --- 0.05491 0.05502 0.05558 0.05563 0.05565 Eigenvalues --- 0.05566 0.05572 0.05575 0.05580 0.05590 Eigenvalues --- 0.05590 0.05593 0.05604 0.05605 0.05607 Eigenvalues --- 0.05608 0.05628 0.05629 0.05637 0.05652 Eigenvalues --- 0.05673 0.05700 0.05726 0.07655 0.08451 Eigenvalues --- 0.08591 0.14466 0.15983 0.15984 0.15992 Eigenvalues --- 0.15996 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 0.16000 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 0.16228 0.16610 0.16674 Eigenvalues --- 0.16768 0.16803 0.16806 0.16976 0.16982 Eigenvalues --- 0.18139 0.18261 0.18337 0.18388 0.18464 Eigenvalues --- 0.18563 0.18564 0.18710 0.18909 0.19010 Eigenvalues --- 0.20055 0.21425 0.21455 0.21756 0.21999 Eigenvalues --- 0.22075 0.22076 0.22081 0.22084 0.23306 Eigenvalues --- 0.23323 0.23409 0.23427 0.24682 0.24699 Eigenvalues --- 0.24796 0.24805 0.24808 0.24872 0.24888 Eigenvalues --- 0.24895 0.24919 0.24954 0.24966 0.24973 Eigenvalues --- 0.24979 0.24996 0.24996 0.24997 0.25000 Eigenvalues --- 0.28019 0.28092 0.28188 0.28214 0.28223 Eigenvalues --- 0.28242 0.28274 0.28307 0.28348 0.28353 Eigenvalues --- 0.28449 0.28519 0.28576 0.28625 0.28912 Eigenvalues --- 0.29022 0.29040 0.29424 0.29425 0.29434 Eigenvalues --- 0.29671 0.29692 0.29873 0.30736 0.31350 Eigenvalues --- 0.31753 0.33784 0.33808 0.33823 0.33838 Eigenvalues --- 0.33843 0.33847 0.33864 0.33865 0.33868 Eigenvalues --- 0.33871 0.33873 0.33877 0.33884 0.33900 Eigenvalues --- 0.33906 0.33913 0.33923 0.33934 0.33940 Eigenvalues --- 0.33941 0.33947 0.33947 0.33949 0.33954 Eigenvalues --- 0.33956 0.33977 0.33984 0.33986 0.33993 Eigenvalues --- 0.33997 0.34021 0.34022 0.34048 0.34068 Eigenvalues --- 0.34075 0.34082 0.34141 0.34187 0.34187 Eigenvalues --- 0.34210 0.34251 0.34262 0.34303 0.34325 Eigenvalues --- 0.34345 0.34359 0.34410 0.34436 0.34481 Eigenvalues --- 0.34604 0.34611 0.34694 0.34763 0.34985 Eigenvalues --- 0.34987 0.34997 0.35022 0.35030 0.35086 Eigenvalues --- 0.35101 0.35109 0.35113 0.35119 0.35255 Eigenvalues --- 0.35272 0.35310 0.39126 0.39187 0.39548 Eigenvalues --- 0.39690 0.39993 0.40348 0.40465 0.40487 Eigenvalues --- 0.43093 0.43172 0.43234 0.43272 0.45376 Eigenvalues --- 0.45427 0.45443 0.45454 0.45477 0.45582 Eigenvalues --- 0.45604 0.45820 0.46865 0.46904 0.47024 Eigenvalues --- 0.47100 RFO step: Lambda=-2.60422031D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.31062594 RMS(Int)= 0.00905562 Iteration 2 RMS(Cart)= 0.15843380 RMS(Int)= 0.00146610 Iteration 3 RMS(Cart)= 0.00511869 RMS(Int)= 0.00001762 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00001760 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001760 ITry= 1 IFail=0 DXMaxC= 1.67D+00 DCOld= 1.00D+10 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 3.51950 0.00054 0.00000 0.00244 0.00244 3.52194 R2 3.51213 0.00162 0.00000 0.00728 0.00728 3.51941 R3 4.56145 0.00041 0.00000 0.00475 0.00475 4.56620 R4 3.52881 -0.00060 0.00000 -0.00274 -0.00274 3.52607 R5 3.57448 -0.00022 0.00000 -0.00106 -0.00106 3.57342 R6 4.65319 -0.00022 0.00000 -0.00274 -0.00274 4.65044 R7 2.70396 0.00223 0.00000 0.00556 0.00556 2.70953 R8 2.68568 0.00010 0.00000 0.00039 0.00039 2.68607 R9 2.64304 -0.00024 0.00000 -0.00055 -0.00055 2.64250 R10 2.90187 0.00012 0.00000 0.00039 0.00039 2.90226 R11 2.05235 0.00084 0.00000 0.00236 0.00236 2.05471 R12 2.63395 0.00000 0.00000 -0.00014 -0.00014 2.63381 R13 2.62345 0.00014 0.00000 0.00019 0.00018 2.62364 R14 2.05699 0.00034 0.00000 0.00095 0.00095 2.05794 R15 2.05511 0.00017 0.00000 0.00049 0.00049 2.05561 R16 2.65261 0.00100 0.00000 0.00223 0.00223 2.65484 R17 2.88581 0.00034 0.00000 0.00113 0.00113 2.88694 R18 2.07408 -0.00001 0.00000 -0.00004 -0.00004 2.07404 R19 2.91673 0.00031 0.00000 0.00108 0.00108 2.91781 R20 2.91543 -0.00030 0.00000 -0.00105 -0.00105 2.91438 R21 2.06784 -0.00006 0.00000 -0.00018 -0.00018 2.06766 R22 2.07655 0.00023 0.00000 0.00066 0.00066 2.07722 R23 2.07560 0.00028 0.00000 0.00081 0.00081 2.07642 R24 2.07416 0.00044 0.00000 0.00130 0.00130 2.07546 R25 2.07432 0.00014 0.00000 0.00040 0.00040 2.07472 R26 2.07203 -0.00001 0.00000 -0.00002 -0.00002 2.07202 R27 2.06729 0.00068 0.00000 0.00195 0.00195 2.06924 R28 2.91937 0.00019 0.00000 0.00066 0.00066 2.92003 R29 2.91373 0.00030 0.00000 0.00105 0.00105 2.91478 R30 2.06822 0.00019 0.00000 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0.00002 0.00000 0.00064 0.00064 -0.02975 D240 3.06816 0.00035 0.00000 0.02022 0.02017 3.08833 D241 -3.09360 0.00017 0.00000 0.00730 0.00732 -3.08628 D242 0.09330 0.00050 0.00000 0.02889 0.02891 0.12221 D243 0.03183 0.00001 0.00000 -0.00245 -0.00246 0.02937 D244 -3.06446 0.00034 0.00000 0.01913 0.01912 -3.04533 D245 -3.13929 0.00002 0.00000 0.00306 0.00307 -3.13622 D246 0.00845 -0.00004 0.00000 0.00145 0.00146 0.00990 D247 0.04268 -0.00024 0.00000 -0.01511 -0.01515 0.02754 D248 -3.09277 -0.00030 0.00000 -0.01672 -0.01676 -3.10953 D249 -0.13018 -0.00001 0.00000 0.01585 0.01586 -0.11432 D250 1.91835 0.00011 0.00000 0.01857 0.01857 1.93692 D251 -2.17849 -0.00003 0.00000 0.01490 0.01490 -2.16358 D252 2.96956 0.00029 0.00000 0.03480 0.03480 3.00436 D253 -1.26510 0.00041 0.00000 0.03752 0.03751 -1.22759 D254 0.92125 0.00027 0.00000 0.03385 0.03385 0.95510 D255 0.01224 0.00000 0.00000 -0.00174 -0.00175 0.01049 D256 -3.13819 -0.00002 0.00000 -0.00250 -0.00250 -3.14070 D257 -3.12316 -0.00005 0.00000 -0.00336 -0.00338 -3.12654 D258 0.00959 -0.00007 0.00000 -0.00412 -0.00412 0.00546 D259 3.11550 -0.00014 0.00000 -0.00679 -0.00677 3.10873 D260 -0.01053 0.00003 0.00000 -0.00014 -0.00014 -0.01067 D261 -0.01726 -0.00012 0.00000 -0.00603 -0.00603 -0.02329 D262 3.13990 0.00006 0.00000 0.00061 0.00061 3.14051 D263 -0.01177 -0.00003 0.00000 0.00228 0.00228 -0.00949 D264 3.08866 -0.00031 0.00000 -0.01729 -0.01726 3.07140 D265 -3.13789 0.00015 0.00000 0.00888 0.00888 -3.12901 D266 -0.03746 -0.00014 0.00000 -0.01068 -0.01066 -0.04813 D267 -0.12505 0.00030 0.00000 0.07702 0.07701 -0.04803 D268 1.92077 0.00038 0.00000 0.07873 0.07872 1.99949 D269 -2.20776 0.00052 0.00000 0.08049 0.08048 -2.12728 D270 3.06055 0.00062 0.00000 0.09801 0.09802 -3.12462 D271 -1.17682 0.00070 0.00000 0.09972 0.09973 -1.07709 D272 0.97784 0.00084 0.00000 0.10148 0.10148 1.07932 D273 -1.04717 0.00006 0.00000 0.01034 0.01034 -1.03684 D274 -3.14083 0.00000 0.00000 0.00938 0.00938 -3.13145 D275 1.06056 -0.00011 0.00000 0.00749 0.00749 1.06804 D276 1.00219 0.00010 0.00000 0.01154 0.01154 1.01373 D277 -1.09147 0.00005 0.00000 0.01058 0.01058 -1.08089 D278 3.10992 -0.00006 0.00000 0.00869 0.00869 3.11861 D279 3.03613 0.00023 0.00000 0.01449 0.01449 3.05061 D280 0.94247 0.00017 0.00000 0.01353 0.01353 0.95600 D281 -1.13933 0.00006 0.00000 0.01164 0.01164 -1.12769 D282 -1.16899 0.00002 0.00000 -0.00151 -0.00151 -1.17051 D283 3.03003 0.00001 0.00000 -0.00172 -0.00172 3.02830 D284 0.93685 0.00005 0.00000 -0.00107 -0.00107 0.93578 D285 3.06269 0.00004 0.00000 -0.00170 -0.00170 3.06100 D286 0.97853 0.00003 0.00000 -0.00191 -0.00191 0.97662 D287 -1.11464 0.00007 0.00000 -0.00126 -0.00126 -1.11590 D288 1.02632 -0.00012 0.00000 -0.00540 -0.00540 1.02092 D289 -1.05784 -0.00013 0.00000 -0.00561 -0.00561 -1.06345 D290 3.13217 -0.00010 0.00000 -0.00496 -0.00496 3.12721 D291 -1.02013 -0.00005 0.00000 0.00306 0.00306 -1.01707 D292 -3.11063 -0.00013 0.00000 0.00173 0.00173 -3.10889 D293 1.08755 -0.00005 0.00000 0.00322 0.00322 1.09077 D294 1.05046 0.00013 0.00000 0.00526 0.00526 1.05572 D295 -1.04003 0.00005 0.00000 0.00393 0.00393 -1.03611 D296 -3.12504 0.00013 0.00000 0.00542 0.00542 -3.11962 D297 3.08245 0.00005 0.00000 0.00273 0.00273 3.08518 D298 0.99196 -0.00003 0.00000 0.00140 0.00139 0.99336 D299 -1.09304 0.00006 0.00000 0.00289 0.00288 -1.09016 D300 -1.11458 -0.00012 0.00000 -0.00805 -0.00805 -1.12263 D301 3.08808 -0.00018 0.00000 -0.00909 -0.00909 3.07899 D302 0.99901 -0.00006 0.00000 -0.00694 -0.00694 0.99207 D303 3.07061 -0.00002 0.00000 -0.00666 -0.00666 3.06395 D304 0.99009 -0.00008 0.00000 -0.00770 -0.00770 0.98239 D305 -1.09899 0.00004 0.00000 -0.00555 -0.00555 -1.10454 D306 1.04755 0.00004 0.00000 -0.00575 -0.00575 1.04180 D307 -1.03297 -0.00002 0.00000 -0.00679 -0.00679 -1.03976 D308 -3.12205 0.00010 0.00000 -0.00464 -0.00464 -3.12668 Item Value Threshold Converged? Maximum Force 0.004054 0.000015 NO RMS Force 0.000494 0.000010 NO Maximum Displacement 1.666640 0.000060 NO RMS Displacement 0.458868 0.000040 NO Predicted change in Energy=-1.745475D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 16:26:35 2016, MaxMem= 2147483648 cpu: 77.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 6.48D-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 -2.134400 -0.037906 1.026964 2 15 0 1.499774 -0.058054 -0.503133 3 6 0 -2.524630 -1.201908 -0.375289 4 6 0 -2.902247 -2.531072 0.007550 5 6 0 -3.430153 -3.393786 -0.958068 6 1 0 -3.728476 -4.399207 -0.671078 7 6 0 -3.586827 -2.990514 -2.282970 8 6 0 -3.154601 -1.727708 -2.665162 9 1 0 -3.245013 -1.426653 -3.706534 10 6 0 -2.595635 -0.825958 -1.744239 11 6 0 -2.770322 -3.067988 1.440389 12 1 0 -1.954300 -2.526253 1.935577 13 6 0 -4.056019 -2.817169 2.257783 14 1 0 -4.236776 -1.745994 2.388524 15 1 0 -3.967896 -3.275271 3.253098 16 1 0 -4.919891 -3.264048 1.746542 17 6 0 -2.417044 -4.567889 1.503192 18 1 0 -3.267344 -5.194910 1.203089 19 1 0 -2.161877 -4.834682 2.537156 20 1 0 -1.566008 -4.817919 0.858636 21 6 0 -2.083194 0.498131 -2.308222 22 1 0 -1.538523 1.019631 -1.514254 23 6 0 -1.106222 0.256497 -3.480752 24 1 0 -0.252968 -0.355054 -3.170228 25 1 0 -0.730224 1.219223 -3.847111 26 1 0 -1.613260 -0.238472 -4.318858 27 6 0 -3.225568 1.408648 -2.803237 28 1 0 -3.781240 0.910725 -3.610363 29 1 0 -2.808351 2.341589 -3.203392 30 1 0 -3.924549 1.660612 -2.004121 31 6 0 -2.834119 1.628248 0.576600 32 6 0 -2.081943 2.836587 0.698702 33 6 0 -2.646615 4.045357 0.267091 34 1 0 -2.061277 4.958383 0.330072 35 6 0 -3.953898 4.106746 -0.207806 36 6 0 -4.726545 2.951028 -0.208689 37 1 0 -5.768083 3.001052 -0.519993 38 6 0 -4.203470 1.711935 0.186205 39 6 0 -0.744073 2.891049 1.410606 40 1 0 -0.145754 2.012901 1.049163 41 6 0 0.140500 4.113176 1.131468 42 1 0 0.230955 4.312580 0.061049 43 1 0 1.143614 3.932857 1.531869 44 1 0 -0.272863 5.003515 1.625578 45 6 0 -0.951784 2.737649 2.933305 46 1 0 -1.510208 3.608647 3.302297 47 1 0 0.015523 2.692356 3.450097 48 1 0 -1.524276 1.835235 3.179065 49 6 0 -5.193331 0.548773 0.254534 50 1 0 -4.660788 -0.362267 0.516071 51 6 0 -6.213446 0.811728 1.382601 52 1 0 -5.701614 0.966484 2.341268 53 1 0 -6.894398 -0.044744 1.483323 54 1 0 -6.811975 1.706902 1.165732 55 6 0 -5.905836 0.264644 -1.080496 56 1 0 -6.496783 1.127925 -1.415045 57 1 0 -6.590276 -0.585291 -0.957342 58 1 0 -5.181807 0.012377 -1.861891 59 6 0 2.455032 -1.660778 -0.523337 60 6 0 3.769025 -1.667588 -1.063172 61 6 0 4.526306 -2.847323 -0.999984 62 1 0 5.545427 -2.836609 -1.383246 63 6 0 4.001726 -4.019890 -0.467584 64 6 0 2.667531 -4.044426 -0.057915 65 1 0 2.234903 -4.981453 0.283744 66 6 0 1.875045 -2.891636 -0.104193 67 6 0 4.391580 -0.472995 -1.788290 68 1 0 3.660049 0.338423 -1.809468 69 6 0 5.660972 0.056780 -1.096941 70 1 0 5.443356 0.410364 -0.084499 71 1 0 6.082332 0.892387 -1.672465 72 1 0 6.424055 -0.731633 -1.035625 73 6 0 4.681609 -0.830202 -3.262176 74 1 0 5.447962 -1.612756 -3.338506 75 1 0 5.047897 0.058018 -3.795438 76 1 0 3.773693 -1.190801 -3.762674 77 6 0 0.374761 -3.016871 0.122796 78 1 0 0.029826 -2.104215 0.667477 79 6 0 -0.342938 -3.030969 -1.240595 80 1 0 -0.092541 -2.143750 -1.832642 81 1 0 -1.429621 -3.057587 -1.116931 82 1 0 -0.024981 -3.921539 -1.800347 83 6 0 -0.072942 -4.195610 0.997317 84 1 0 0.096047 -5.150964 0.482545 85 1 0 -1.146746 -4.113659 1.199997 86 1 0 0.468899 -4.214083 1.951196 87 6 0 2.755399 1.170862 0.196111 88 6 0 2.865414 2.416017 -0.489831 89 6 0 3.723969 3.407669 -0.001345 90 1 0 3.792902 4.354557 -0.533527 91 6 0 4.488939 3.202177 1.141784 92 6 0 4.404926 1.980969 1.802030 93 1 0 5.024991 1.805585 2.678824 94 6 0 3.560191 0.951272 1.356179 95 6 0 2.103019 2.726609 -1.775356 96 1 0 1.599015 1.806903 -2.086294 97 6 0 1.016900 3.793697 -1.549341 98 1 0 0.286587 3.471924 -0.798408 99 1 0 0.477772 3.990524 -2.485626 100 1 0 1.465314 4.738434 -1.210826 101 6 0 3.044619 3.139016 -2.924103 102 1 0 3.530633 4.103247 -2.723058 103 1 0 2.469961 3.239858 -3.854976 104 1 0 3.828333 2.386932 -3.077439 105 6 0 3.649197 -0.364811 2.130898 106 1 0 2.965180 -1.089173 1.685843 107 6 0 5.066498 -0.967926 2.026661 108 1 0 5.343784 -1.142701 0.983998 109 1 0 5.102279 -1.927406 2.559999 110 1 0 5.805911 -0.293374 2.480181 111 6 0 3.252414 -0.204086 3.612372 112 1 0 3.950700 0.454713 4.145452 113 1 0 3.270943 -1.184749 4.106912 114 1 0 2.240741 0.209717 3.707128 115 32 0 0.214168 -0.022631 1.594970 116 1 0 5.152123 3.983189 1.510847 117 1 0 -4.023379 -3.668326 -3.015055 118 1 0 -4.374681 5.055210 -0.537212 119 1 0 4.610009 -4.920818 -0.406842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0766917 0.0498475 0.0406812 Leave Link 202 at Thu Feb 4 16:26:36 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9430.6201939655 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3511078269 Hartrees. Nuclear repulsion after empirical dispersion term = 9430.2690861386 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 16:26:36 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.63D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.92D-07 NDBF= 7208 NBFD= 7208 NRank= 7122 NBFDU= 7122 S*AI*S= 14.5714798947 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1524 1524 1524 1524 1524 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 17:19:42 2016, MaxMem= 2147483648 cpu: 25407.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 17:19:44 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.000288 -0.011094 0.019152 Ang= -2.54 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.71544279918 Leave Link 401 at Thu Feb 4 17:20:52 2016, MaxMem= 2147483648 cpu: 542.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.26121944070 DIIS: error= 8.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.26121944070 IErMin= 1 ErrMin= 8.37D-03 ErrMax= 8.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-01 BMatP= 3.53D-01 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.457 Goal= None Shift= 0.000 GapD= 0.457 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.13D-04 MaxDP=8.71D-02 OVMax= 1.04D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 6.11D-04 CP: 9.91D-01 E= -4629.78212014462 Delta-E= -0.520900703923 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4629.78212014462 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 3.53D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: 0.413D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.407D-01 0.959D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=2.78D-02 DE=-5.21D-01 OVMax= 5.27D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.82D-04 CP: 9.91D-01 9.47D-01 E= -4629.75938605041 Delta-E= 0.022734094211 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4629.78212014462 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-02 BMatP= 1.03D-02 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: 0.438D-02 0.638D+00 0.357D+00 Coeff-En: 0.000D+00 0.721D+00 0.279D+00 Coeff: 0.776D-03 0.706D+00 0.293D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.44D-02 DE= 2.27D-02 OVMax= 3.79D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.33D-05 CP: 9.91D-01 9.75D-01 4.50D-01 E= -4629.79088286009 Delta-E= -0.031496809681 Rises=F Damp=F DIIS: error= 5.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4629.79088286009 IErMin= 4 ErrMin= 5.25D-04 ErrMax= 5.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-03 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.25D-03 Coeff-Com: -0.935D-03 0.383D+00 0.191D+00 0.427D+00 Coeff-En: 0.000D+00 0.294D-01 0.000D+00 0.971D+00 Coeff: -0.931D-03 0.381D+00 0.190D+00 0.430D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=4.95D-03 DE=-3.15D-02 OVMax= 9.80D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.80D-05 CP: 9.91D-01 9.81D-01 3.97D-01 4.95D-01 E= -4629.79277499238 Delta-E= -0.001892132286 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4629.79277499238 IErMin= 5 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 1.97D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.923D-03 0.204D+00 0.986D-01 0.289D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.635D-01 0.937D+00 Coeff: -0.921D-03 0.204D+00 0.984D-01 0.289D+00 0.410D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.02D-03 DE=-1.89D-03 OVMax= 4.67D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.90D-06 CP: 9.91D-01 9.80D-01 3.98D-01 5.49D-01 5.15D-01 E= -4629.79299648513 Delta-E= -0.000221492744 Rises=F Damp=F DIIS: error= 8.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4629.79299648513 IErMin= 6 ErrMin= 8.86D-05 ErrMax= 8.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 2.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-03 0.923D-01 0.435D-01 0.145D+00 0.289D+00 0.431D+00 Coeff: -0.471D-03 0.923D-01 0.435D-01 0.145D+00 0.289D+00 0.431D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=4.43D-04 DE=-2.21D-04 OVMax= 1.89D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -4629.79297548826 Delta-E= 0.000020996866 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.79297548826 IErMin= 1 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=4.43D-04 DE= 2.10D-05 OVMax= 3.83D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.54D-06 CP: 1.00D+00 E= -4629.79288599558 Delta-E= 0.000089492676 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4629.79297548826 IErMin= 1 ErrMin= 5.50D-05 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-05 BMatP= 9.12D-06 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 Coeff-Com: 0.759D+00 0.241D+00 Coeff-En: 0.842D+00 0.158D+00 Coeff: 0.806D+00 0.194D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=6.73D-04 DE= 8.95D-05 OVMax= 2.68D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 6.15D-01 E= -4629.79298308506 Delta-E= -0.000097089480 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4629.79298308506 IErMin= 3 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D+00 0.390D-01 0.550D+00 Coeff: 0.411D+00 0.390D-01 0.550D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.07D-04 DE=-9.71D-05 OVMax= 3.90D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 5.59D-01 1.12D+00 E= -4629.79298593388 Delta-E= -0.000002848819 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4629.79298593388 IErMin= 4 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D+00-0.336D-01 0.406D+00 0.517D+00 Coeff: 0.110D+00-0.336D-01 0.406D+00 0.517D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=5.18D-05 DE=-2.85D-06 OVMax= 2.63D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 5.57D-01 1.17D+00 6.27D-01 E= -4629.79298610123 Delta-E= -0.000000167347 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4629.79298610123 IErMin= 5 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.366D-01 0.218D+00 0.427D+00 0.389D+00 Coeff: 0.243D-02-0.366D-01 0.218D+00 0.427D+00 0.389D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.69D-05 DE=-1.67D-07 OVMax= 9.02D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.16D-08 CP: 1.00D+00 5.59D-01 1.17D+00 7.02D-01 4.31D-01 E= -4629.79298621029 Delta-E= -0.000000109065 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4629.79298621029 IErMin= 6 ErrMin= 7.99D-07 ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 9.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02-0.204D-01 0.108D+00 0.232D+00 0.246D+00 0.441D+00 Coeff: -0.618D-02-0.204D-01 0.108D+00 0.232D+00 0.246D+00 0.441D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=4.19D-06 DE=-1.09D-07 OVMax= 1.33D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 5.59D-01 1.17D+00 6.98D-01 4.59D-01 CP: 6.64D-01 E= -4629.79298621353 Delta-E= -0.000000003232 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4629.79298621353 IErMin= 7 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02-0.119D-01 0.612D-01 0.135D+00 0.147D+00 0.307D+00 Coeff-Com: 0.367D+00 Coeff: -0.447D-02-0.119D-01 0.612D-01 0.135D+00 0.147D+00 0.307D+00 Coeff: 0.367D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.63D-06 DE=-3.23D-09 OVMax= 5.38D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 5.59D-01 1.18D+00 7.00D-01 4.63D-01 CP: 6.96D-01 7.15D-01 E= -4629.79298621481 Delta-E= -0.000000001281 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4629.79298621481 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02-0.466D-02 0.237D-01 0.526D-01 0.588D-01 0.134D+00 Coeff-Com: 0.254D+00 0.484D+00 Coeff: -0.194D-02-0.466D-02 0.237D-01 0.526D-01 0.588D-01 0.134D+00 Coeff: 0.254D+00 0.484D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=6.14D-07 DE=-1.28D-09 OVMax= 2.05D-06 SCF Done: E(RB97D) = -4629.79298621 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0024 KE= 4.618782099162D+03 PE=-2.979340180904D+04 EE= 1.111455763753D+04 Leave Link 502 at Thu Feb 4 17:50:39 2016, MaxMem= 2147483648 cpu: 14157.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 17:50:43 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 17:50:43 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 17:56:15 2016, MaxMem= 2147483648 cpu: 2646.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-3.14729274D-01 1.98431264D-01-5.10099090D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002862161 0.001024797 0.000109855 2 15 0.000137870 0.002164499 -0.000487138 3 6 -0.007825235 -0.004886899 -0.004096643 4 6 -0.013338199 -0.005835208 -0.004588476 5 6 -0.012021312 -0.000186343 -0.001335624 6 1 0.000555649 -0.000498891 0.000406705 7 6 -0.002678831 0.000228800 0.000241860 8 6 0.000342190 0.000527542 -0.000571475 9 1 0.000074413 0.000129061 -0.000086263 10 6 -0.002185648 -0.000648351 -0.001123033 11 6 -0.006667917 -0.004643777 0.000328119 12 1 -0.001710338 -0.001699733 -0.000565423 13 6 -0.000252535 0.000879514 0.000279974 14 1 0.000379782 -0.001703018 0.001165858 15 1 0.000091753 0.000004144 0.000186946 16 1 0.000620207 -0.000132114 -0.000324155 17 6 -0.096063506 0.043321491 -0.005814778 18 1 -0.010908133 -0.001534082 -0.005261150 19 1 0.001912975 0.001751217 0.001332601 20 1 -0.080099971 0.066412635 0.016812496 21 6 0.000605416 0.000034879 0.000216714 22 1 0.000347356 0.000220349 0.000843650 23 6 0.001257776 -0.000375008 -0.001922479 24 1 0.000933164 0.000396967 -0.000306999 25 1 0.000915588 -0.001196698 -0.000273886 26 1 0.000631753 -0.000033956 0.000043699 27 6 0.000722370 0.000162692 0.001591480 28 1 0.000237658 0.000084189 0.000464862 29 1 0.000452200 -0.000454394 0.000177829 30 1 0.004772014 0.000311569 0.006579660 31 6 -0.001825975 0.000473387 -0.001066875 32 6 0.000215325 -0.000371509 0.000617131 33 6 0.000879737 0.000157234 0.000160949 34 1 0.000137688 -0.000043335 -0.000255437 35 6 -0.000942611 0.000799175 0.000286026 36 6 -0.000996996 -0.002507713 -0.003772813 37 1 0.000043236 0.000189364 0.000266880 38 6 0.000014870 -0.000746186 -0.005403106 39 6 0.001052682 -0.001047503 -0.001842035 40 1 -0.000084267 0.000908730 0.000275279 41 6 -0.009280927 -0.011176406 -0.018317604 42 1 -0.010575162 -0.015486021 -0.038071516 43 1 0.001101671 0.000084062 0.000408116 44 1 -0.000383436 0.000518993 -0.003358246 45 6 -0.000260741 -0.000053124 -0.000588605 46 1 0.000071261 0.000082758 0.000111638 47 1 -0.000020564 0.000003435 0.000080450 48 1 -0.000243952 0.000039529 -0.000167043 49 6 -0.000068843 -0.000146726 0.000300666 50 1 0.001817297 0.001931481 -0.001487933 51 6 -0.000004045 0.000058454 -0.000078649 52 1 0.000058039 -0.000103779 -0.000015170 53 1 -0.000103846 0.000024819 0.000194585 54 1 -0.000106565 0.000150237 -0.000123710 55 6 -0.000647657 0.001580665 0.000369301 56 1 0.000100027 -0.000281535 0.000032125 57 1 -0.000140607 -0.000087300 -0.000287454 58 1 -0.002863182 0.001223758 -0.001319822 59 6 0.001996135 0.000500168 0.003256220 60 6 0.000644390 -0.000381615 -0.000252274 61 6 -0.000276147 -0.000308098 -0.000020053 62 1 0.000016351 -0.000119335 0.000230906 63 6 -0.000363715 -0.000157052 0.000067215 64 6 0.001175120 -0.000564468 0.000297015 65 1 -0.000318655 -0.000504286 -0.000318367 66 6 -0.001565062 -0.002748935 0.002453562 67 6 0.000374374 0.000864246 0.001231048 68 1 0.002065572 0.001089749 0.001170694 69 6 0.000281921 -0.002891496 0.003363842 70 1 0.002226823 -0.002266717 0.006398948 71 1 -0.000061836 0.000058217 0.000446661 72 1 0.000076422 -0.000135854 -0.000057197 73 6 -0.000002497 0.000346505 -0.000177275 74 1 0.000062816 0.000220180 -0.000087060 75 1 0.000120690 -0.000084717 0.000138401 76 1 -0.000085993 0.000048807 -0.000036894 77 6 0.008783904 0.003369616 -0.002979462 78 1 -0.000210639 -0.000334232 0.000473227 79 6 0.008143066 0.002918003 0.004661435 80 1 0.001714505 0.001119027 -0.000761308 81 1 0.023122556 0.005520162 0.004745078 82 1 0.001988279 0.000513545 -0.000006421 83 6 0.078469543 -0.043274520 0.003019036 84 1 -0.000169071 0.002441964 0.001092376 85 1 0.101726710 -0.068303385 -0.010183654 86 1 0.003637866 0.001105536 -0.000553576 87 6 -0.002161027 -0.000435031 -0.002660186 88 6 -0.001576936 -0.000914764 -0.001235008 89 6 -0.000543932 -0.000537315 0.000187676 90 1 0.000142371 -0.000090930 0.000341352 91 6 -0.000293760 0.000018605 -0.001118117 92 6 -0.001064207 -0.000504016 -0.000492168 93 1 -0.000283315 0.000214779 -0.000343052 94 6 -0.000752481 -0.000211337 -0.000233458 95 6 0.000266283 -0.000910549 0.001409308 96 1 -0.001227244 0.000254619 0.001158246 97 6 0.005839180 0.010645829 0.025164334 98 1 0.010240521 0.015807507 0.031849664 99 1 0.000768369 -0.000212075 0.002118971 100 1 0.001019064 0.000464199 0.001187765 101 6 0.000390564 0.000164173 0.000152800 102 1 0.000136528 -0.000047854 -0.000352477 103 1 0.000162048 0.000023833 -0.000027233 104 1 0.000317126 0.000202935 0.000107789 105 6 -0.002031294 0.000341417 -0.000093261 106 1 -0.000652367 -0.000566892 -0.000058140 107 6 -0.000487217 0.002628885 -0.001766567 108 1 -0.000723454 0.003294572 -0.006104898 109 1 -0.000345187 -0.000185731 -0.000322404 110 1 0.000294718 0.000301312 0.000140306 111 6 -0.000087760 -0.000708411 -0.000455087 112 1 0.000439860 -0.000576412 0.000219239 113 1 0.000143037 0.000221842 -0.000094915 114 1 0.000438812 -0.000198250 -0.000241244 115 32 0.002234049 0.003364683 0.003002610 116 1 0.000065373 0.000004263 0.000030837 117 1 0.000339817 -0.000010307 -0.000205464 118 1 -0.000046491 0.000054246 -0.000023471 119 1 0.000146725 0.000060346 0.000172214 ------------------------------------------------------------------- Cartesian Forces: Max 0.101726710 RMS 0.012055801 Leave Link 716 at Thu Feb 4 17:56:15 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.911778994 RMS 0.082290037 Search for a local minimum. Step number 2 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82290D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.16D-01 DEPred=-1.75D-03 R=-1.24D+02 Trust test=-1.24D+02 RLast= 5.83D-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 -0.97281. Iteration 1 RMS(Cart)= 0.31905954 RMS(Int)= 0.00895955 Iteration 2 RMS(Cart)= 0.13545956 RMS(Int)= 0.00115426 Iteration 3 RMS(Cart)= 0.00399610 RMS(Int)= 0.00000079 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000047 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ITry= 1 IFail=0 DXMaxC= 1.62D+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 3.52194 0.09759 -0.00237 0.00000 -0.00237 3.51957 R2 3.51941 0.01126 -0.00708 0.00000 -0.00708 3.51233 R3 4.56620 0.22132 -0.00462 0.00000 -0.00462 4.56158 R4 3.52607 0.04156 0.00267 0.00000 0.00267 3.52874 R5 3.57342 -0.03238 0.00103 0.00000 0.00103 3.57445 R6 4.65044 0.18665 0.00267 0.00000 0.00267 4.65311 R7 2.70953 0.18328 -0.00541 0.00000 -0.00541 2.70412 R8 2.68607 0.02971 -0.00038 0.00000 -0.00038 2.68569 R9 2.64250 0.02110 0.00053 0.00000 0.00053 2.64303 R10 2.90226 0.01232 -0.00038 0.00000 -0.00038 2.90188 R11 2.05471 -0.00071 -0.00229 0.00000 -0.00229 2.05241 R12 2.63381 -0.02403 0.00014 0.00000 0.00014 2.63395 R13 2.62364 -0.04261 -0.00018 0.00000 -0.00018 2.62346 R14 2.05794 -0.00027 -0.00093 0.00000 -0.00093 2.05701 R15 2.05561 -0.00012 -0.00048 0.00000 -0.00048 2.05512 R16 2.65484 -0.01927 -0.00217 0.00000 -0.00217 2.65267 R17 2.88694 0.00687 -0.00110 0.00000 -0.00110 2.88584 R18 2.07404 -0.00006 0.00004 0.00000 0.00004 2.07408 R19 2.91781 -0.00125 -0.00105 0.00000 -0.00105 2.91676 R20 2.91438 0.05645 0.00102 0.00000 0.00102 2.91540 R21 2.06766 0.00146 0.00018 0.00000 0.00018 2.06784 R22 2.07722 -0.00016 -0.00065 0.00000 -0.00065 2.07657 R23 2.07642 -0.00068 -0.00079 0.00000 -0.00079 2.07563 R24 2.07546 0.00570 -0.00126 0.00000 -0.00126 2.07419 R25 2.07472 -0.00045 -0.00039 0.00000 -0.00039 2.07433 R26 2.07202 -0.04090 0.00002 0.00000 0.00002 2.07203 R27 2.06924 -0.00057 -0.00190 0.00000 -0.00190 2.06734 R28 2.92003 0.00046 -0.00064 0.00000 -0.00064 2.91939 R29 2.91478 -0.00169 -0.00102 0.00000 -0.00102 2.91376 R30 2.06876 0.00104 -0.00053 0.00000 -0.00053 2.06823 R31 2.07219 0.00126 -0.00026 0.00000 -0.00026 2.07193 R32 2.07397 -0.00025 -0.00043 0.00000 -0.00043 2.07354 R33 2.07711 0.00027 -0.00079 0.00000 -0.00079 2.07632 R34 2.07403 0.00062 -0.00059 0.00000 -0.00059 2.07344 R35 2.06201 -0.00795 -0.00136 0.00000 -0.00136 2.06065 R36 2.69957 0.02209 -0.00508 0.00000 -0.00508 2.69449 R37 2.69545 0.00101 -0.00563 0.00000 -0.00563 2.68982 R38 2.64984 0.00004 -0.00259 0.00000 -0.00259 2.64725 R39 2.86571 0.01586 -0.00050 0.00000 -0.00050 2.86520 R40 2.05295 0.00012 -0.00030 0.00000 -0.00030 2.05264 R41 2.63092 -0.00121 0.00077 0.00000 0.00077 2.63169 R42 2.62711 -0.00283 -0.00024 0.00000 -0.00024 2.62686 R43 2.05724 -0.00003 -0.00096 0.00000 -0.00096 2.05629 R44 2.05643 0.00004 -0.00105 0.00000 -0.00105 2.05538 R45 2.64892 0.00025 -0.00095 0.00000 -0.00095 2.64797 R46 2.88914 0.00471 0.00187 0.00000 0.00187 2.89101 R47 2.12102 0.00073 -0.00051 0.00000 -0.00051 2.12051 R48 2.89935 0.00032 0.00022 0.00000 0.00022 2.89957 R49 2.91856 0.00063 0.00233 0.00000 0.00233 2.92089 R50 2.06468 -0.03558 0.00055 0.00000 0.00055 2.06524 R51 2.06929 0.00086 -0.00037 0.00000 -0.00037 2.06892 R52 2.07674 0.00120 0.00022 0.00000 0.00022 2.07695 R53 2.07580 -0.00014 -0.00042 0.00000 -0.00042 2.07539 R54 2.07423 -0.00006 -0.00053 0.00000 -0.00053 2.07371 R55 2.07224 0.00019 -0.00128 0.00000 -0.00128 2.07097 R56 2.05450 0.00290 0.00047 0.00000 0.00047 2.05498 R57 2.91675 0.00010 -0.00020 0.00000 -0.00020 2.91655 R58 2.90962 0.00100 0.00053 0.00000 0.00053 2.91015 R59 2.07437 0.00006 -0.00078 0.00000 -0.00078 2.07359 R60 2.07645 0.00007 -0.00090 0.00000 -0.00090 2.07555 R61 2.07578 -0.00008 -0.00077 0.00000 -0.00077 2.07502 R62 2.07560 0.00017 -0.00137 0.00000 -0.00137 2.07423 R63 2.07527 0.00004 -0.00049 0.00000 -0.00049 2.07478 R64 2.06874 -0.00263 0.00137 0.00000 0.00137 2.07011 R65 2.68451 0.03379 0.00094 0.00000 0.00094 2.68545 R66 2.69051 -0.14211 0.00207 0.00000 0.00207 2.69258 R67 2.65185 -0.01020 -0.00167 0.00000 -0.00167 2.65017 R68 2.89099 0.00998 0.00026 0.00000 0.00026 2.89124 R69 2.05764 0.00010 -0.00082 0.00000 -0.00082 2.05682 R70 2.62770 -0.03283 -0.00299 0.00000 -0.00299 2.62471 R71 2.63785 -0.02307 -0.00202 0.00000 -0.00201 2.63583 R72 2.05743 0.00012 -0.00101 0.00000 -0.00101 2.05642 R73 2.05443 -0.00022 -0.00262 0.00000 -0.00262 2.05181 R74 2.64501 0.00805 0.00110 0.00000 0.00110 2.64611 R75 2.87714 -0.23496 0.00489 0.00000 0.00489 2.88203 R76 2.06490 -0.00217 -0.00173 0.00000 -0.00173 2.06316 R77 2.90919 -0.00072 -0.00022 0.00000 -0.00022 2.90896 R78 2.91781 -0.00001 -0.00050 0.00000 -0.00050 2.91731 R79 2.06786 -0.00566 -0.00138 0.00000 -0.00138 2.06648 R80 2.07613 0.00017 -0.00062 0.00000 -0.00062 2.07550 R81 2.07668 -0.00003 -0.00061 0.00000 -0.00061 2.07607 R82 2.07484 0.00019 -0.00064 0.00000 -0.00064 2.07421 R83 2.07652 0.00017 -0.00062 0.00000 -0.00062 2.07591 R84 2.07426 0.00007 -0.00089 0.00000 -0.00089 2.07338 R85 2.11159 0.00012 0.00135 0.00000 0.00135 2.11295 R86 2.91173 -0.00743 -0.00005 0.00000 -0.00005 2.91167 R87 2.89976 -0.13054 -0.00054 0.00000 -0.00054 2.89922 R88 2.07042 -0.00096 -0.00024 0.00000 -0.00024 2.07017 R89 2.06740 -0.02307 -0.00135 0.00000 -0.00135 2.06605 R90 2.07658 0.00107 -0.00210 0.00000 -0.00210 2.07448 R91 2.07547 0.00258 -0.00248 0.00000 -0.00248 2.07300 R92 2.07082 -0.09602 -0.00103 0.00000 -0.00103 2.06979 R93 2.07338 0.00220 -0.00120 0.00000 -0.00120 2.07218 R94 2.69445 -0.00312 0.00325 0.00000 0.00325 2.69771 R95 2.70017 -0.00319 0.00024 0.00000 0.00024 2.70042 R96 2.64501 -0.00314 -0.00137 0.00000 -0.00137 2.64365 R97 2.88472 0.04032 0.00148 0.00000 0.00148 2.88620 R98 2.05674 0.00025 -0.00177 0.00000 -0.00177 2.05497 R99 2.62811 0.00939 -0.00159 0.00000 -0.00158 2.62653 R100 2.62824 0.01248 -0.00221 0.00000 -0.00221 2.62603 R101 2.05798 0.00002 -0.00099 0.00000 -0.00099 2.05699 R102 2.05625 0.00015 -0.00139 0.00000 -0.00139 2.05486 R103 2.65413 0.00366 -0.00193 0.00000 -0.00193 2.65220 R104 2.89084 0.00818 0.00041 0.00000 0.00041 2.89125 R105 2.06712 0.00107 0.00038 0.00000 0.00038 2.06751 R106 2.90884 -0.03839 -0.00089 0.00000 -0.00089 2.90794 R107 2.91307 0.00044 0.00075 0.00000 0.00075 2.91382 R108 2.07078 -0.02333 -0.00165 0.00000 -0.00165 2.06912 R109 2.07528 0.00150 -0.00096 0.00000 -0.00096 2.07432 R110 2.07715 -0.00040 -0.00152 0.00000 -0.00152 2.07563 R111 2.07558 0.00016 -0.00095 0.00000 -0.00095 2.07463 R112 2.07606 -0.00011 -0.00059 0.00000 -0.00059 2.07546 R113 2.07298 0.00038 -0.00003 0.00000 -0.00003 2.07295 R114 2.06201 -0.00003 -0.00027 0.00000 -0.00027 2.06175 R115 2.91738 0.00063 -0.00122 0.00000 -0.00122 2.91616 R116 2.91412 0.00041 0.00057 0.00000 0.00057 2.91470 R117 2.06541 -0.00546 -0.00212 0.00000 -0.00212 2.06329 R118 2.07555 -0.00002 -0.00063 0.00000 -0.00063 2.07491 R119 2.07649 -0.00006 -0.00052 0.00000 -0.00052 2.07598 R120 2.07508 0.00052 -0.00102 0.00000 -0.00102 2.07407 R121 2.07579 0.00025 -0.00052 0.00000 -0.00052 2.07527 R122 2.07328 -0.00033 -0.00076 0.00000 -0.00076 2.07251 A1 1.87354 -0.09078 0.00150 0.00000 0.00150 1.87504 A2 1.96527 0.61226 -0.00265 0.00000 -0.00265 1.96262 A3 2.00024 -0.49796 -0.00680 0.00000 -0.00680 1.99344 A4 1.79495 -0.38688 -0.00056 0.00000 -0.00056 1.79439 A5 1.86402 0.22380 -0.00377 0.00000 -0.00377 1.86026 A6 1.59307 0.14656 -0.00296 0.00000 -0.00296 1.59011 A7 2.01886 0.24128 -0.01050 0.00000 -0.01050 2.00836 A8 2.17717 -0.19080 0.00942 0.00000 0.00942 2.18659 A9 2.08195 -0.06900 0.00197 0.00000 0.00197 2.08392 A10 2.07941 -0.04726 -0.00036 0.00000 -0.00036 2.07905 A11 2.15383 0.28688 -0.01548 0.00000 -0.01548 2.13836 A12 2.04990 -0.24049 0.01572 0.00000 0.01572 2.06562 A13 2.08496 -0.02900 0.00259 0.00000 0.00259 2.08754 A14 2.11807 0.05853 -0.00151 0.00000 -0.00151 2.11655 A15 2.08016 -0.02955 -0.00107 0.00000 -0.00107 2.07909 A16 2.08273 -0.00215 0.00100 0.00000 0.00100 2.08373 A17 2.09903 0.00095 -0.00007 0.00000 -0.00007 2.09896 A18 2.10118 0.00181 -0.00089 0.00000 -0.00089 2.10028 A19 2.08219 -0.00080 0.00152 0.00000 0.00152 2.08371 A20 2.12614 0.00177 -0.00078 0.00000 -0.00078 2.12536 A21 2.07485 -0.00085 -0.00073 0.00000 -0.00073 2.07411 A22 2.07308 0.06409 -0.00089 0.00000 -0.00089 2.07219 A23 2.17490 -0.02927 0.00316 0.00000 0.00316 2.17807 A24 2.03508 -0.03495 -0.00229 0.00000 -0.00229 2.03279 A25 1.88835 -0.01949 -0.00335 0.00000 -0.00335 1.88499 A26 1.94505 0.02278 -0.00797 0.00000 -0.00797 1.93708 A27 1.97978 0.03865 0.01073 0.00000 0.01073 1.99051 A28 1.87557 0.00008 -0.00335 0.00000 -0.00335 1.87222 A29 1.86644 0.09402 -0.00242 0.00000 -0.00242 1.86402 A30 1.90410 -0.13266 0.00565 0.00000 0.00565 1.90976 A31 1.93890 -0.00188 -0.00451 0.00000 -0.00451 1.93439 A32 1.92292 0.00027 0.00129 0.00000 0.00129 1.92422 A33 1.92014 0.00008 0.00082 0.00000 0.00082 1.92096 A34 1.88920 0.00097 0.00154 0.00000 0.00154 1.89073 A35 1.90061 0.00058 0.00044 0.00000 0.00044 1.90106 A36 1.89108 0.00004 0.00053 0.00000 0.00053 1.89160 A37 1.94633 -0.03871 0.00153 0.00000 0.00153 1.94786 A38 1.90490 -0.00117 -0.00007 0.00000 -0.00007 1.90484 A39 1.95588 0.09501 -0.00016 0.00000 -0.00016 1.95571 A40 1.87396 0.00228 -0.00135 0.00000 -0.00135 1.87261 A41 1.88609 -0.04713 0.00057 0.00000 0.00057 1.88666 A42 1.89422 -0.01367 -0.00062 0.00000 -0.00062 1.89360 A43 1.88804 -0.00234 0.00280 0.00000 0.00280 1.89085 A44 1.93551 -0.00218 -0.00164 0.00000 -0.00164 1.93386 A45 1.96241 0.00943 -0.00116 0.00000 -0.00116 1.96125 A46 1.88618 -0.00038 -0.00063 0.00000 -0.00063 1.88555 A47 1.89649 0.00210 0.00110 0.00000 0.00110 1.89759 A48 1.89342 -0.00680 -0.00041 0.00000 -0.00041 1.89301 A49 1.94433 -0.00015 -0.00031 0.00000 -0.00031 1.94402 A50 1.91030 -0.00047 0.00061 0.00000 0.00061 1.91091 A51 1.93681 0.00104 -0.00037 0.00000 -0.00037 1.93644 A52 1.89438 -0.00018 0.00015 0.00000 0.00015 1.89453 A53 1.90155 -0.00034 -0.00065 0.00000 -0.00065 1.90090 A54 1.87469 0.00008 0.00061 0.00000 0.00061 1.87529 A55 1.92056 -0.00054 -0.00071 0.00000 -0.00071 1.91985 A56 1.91479 -0.00092 0.00109 0.00000 0.00109 1.91589 A57 1.95596 0.00258 -0.00141 0.00000 -0.00141 1.95455 A58 1.88549 0.00014 0.00017 0.00000 0.00017 1.88565 A59 1.89498 -0.00047 -0.00028 0.00000 -0.00028 1.89470 A60 1.89045 -0.00087 0.00120 0.00000 0.00120 1.89166 A61 2.13913 0.04900 0.00183 0.00000 0.00183 2.14096 A62 2.07073 -0.03754 -0.00666 0.00000 -0.00665 2.06407 A63 2.07059 -0.01551 0.00317 0.00000 0.00317 2.07376 A64 2.08381 0.00280 -0.00206 0.00000 -0.00206 2.08175 A65 2.13533 0.00065 0.00100 0.00000 0.00100 2.13633 A66 2.05874 -0.00769 0.00001 0.00000 0.00001 2.05875 A67 2.08250 -0.00071 -0.00120 0.00000 -0.00120 2.08130 A68 2.11897 0.00184 -0.00012 0.00000 -0.00012 2.11885 A69 2.08133 -0.00134 0.00117 0.00000 0.00117 2.08250 A70 2.07765 -0.00203 0.00019 0.00000 0.00019 2.07785 A71 2.09968 0.00097 -0.00017 0.00000 -0.00017 2.09951 A72 2.10513 0.00052 -0.00010 0.00000 -0.00010 2.10504 A73 2.08737 -0.00067 0.00170 0.00000 0.00171 2.08908 A74 2.12621 0.00154 -0.00232 0.00000 -0.00232 2.12388 A75 2.06960 -0.00089 0.00062 0.00000 0.00062 2.07022 A76 2.07969 0.00792 -0.00020 0.00000 -0.00020 2.07949 A77 2.17086 -0.00845 -0.00582 0.00000 -0.00582 2.16504 A78 2.03030 0.00057 0.00696 0.00000 0.00696 2.03727 A79 1.86609 -0.00935 0.00098 0.00000 0.00098 1.86706 A80 2.03962 0.03433 -0.00307 0.00000 -0.00307 2.03656 A81 1.91838 -0.00326 0.00198 0.00000 0.00198 1.92035 A82 1.83101 0.02213 0.00137 0.00000 0.00137 1.83237 A83 1.88754 0.00461 0.00179 0.00000 0.00179 1.88933 A84 1.91350 -0.04731 -0.00260 0.00000 -0.00260 1.91090 A85 1.95126 0.02246 0.00035 0.00000 0.00035 1.95161 A86 1.90758 -0.00059 -0.00094 0.00000 -0.00094 1.90664 A87 1.92482 -0.00920 -0.00057 0.00000 -0.00057 1.92425 A88 1.88857 -0.00301 0.00090 0.00000 0.00090 1.88947 A89 1.90051 -0.01074 -0.00011 0.00000 -0.00011 1.90041 A90 1.88975 0.00058 0.00041 0.00000 0.00041 1.89016 A91 1.89737 -0.00016 -0.00033 0.00000 -0.00033 1.89704 A92 1.92812 -0.00009 0.00038 0.00000 0.00038 1.92850 A93 1.95294 0.00026 0.00312 0.00000 0.00312 1.95606 A94 1.89924 0.00008 -0.00027 0.00000 -0.00027 1.89896 A95 1.88792 -0.00009 -0.00161 0.00000 -0.00161 1.88631 A96 1.89716 0.00000 -0.00141 0.00000 -0.00141 1.89576 A97 1.90831 -0.00134 0.00125 0.00000 0.00125 1.90956 A98 1.90812 -0.00277 -0.00414 0.00000 -0.00414 1.90398 A99 1.98368 0.00677 -0.00008 0.00000 -0.00008 1.98359 A100 1.86574 0.00121 0.00103 0.00000 0.00103 1.86677 A101 1.85523 -0.00033 0.00155 0.00000 0.00155 1.85678 A102 1.93831 -0.00372 0.00069 0.00000 0.00069 1.93900 A103 1.93279 -0.00004 0.00038 0.00000 0.00038 1.93317 A104 1.92174 -0.00019 -0.00161 0.00000 -0.00161 1.92013 A105 1.93335 0.00027 -0.00098 0.00000 -0.00098 1.93237 A106 1.89525 0.00016 0.00088 0.00000 0.00088 1.89613 A107 1.88767 -0.00008 0.00073 0.00000 0.00073 1.88840 A108 1.89192 -0.00012 0.00069 0.00000 0.00069 1.89261 A109 1.94769 -0.00035 -0.00011 0.00000 -0.00011 1.94759 A110 1.91133 -0.00086 0.00169 0.00000 0.00169 1.91303 A111 1.93410 0.00218 -0.00087 0.00000 -0.00087 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-0.02408 0.00000 -0.02408 -2.05245 D180 3.07693 -0.00775 -0.04548 0.00000 -0.04548 3.03145 D181 -1.12153 -0.00136 -0.04509 0.00000 -0.04509 -1.16662 D182 1.05297 -0.00591 -0.04568 0.00000 -0.04568 1.00729 D183 0.06543 -0.00795 -0.00138 0.00000 -0.00138 0.06404 D184 -3.11888 0.00654 -0.00310 0.00000 -0.00310 -3.12198 D185 -3.07092 -0.01201 0.00553 0.00000 0.00553 -3.06539 D186 0.02795 0.00249 0.00381 0.00000 0.00381 0.03176 D187 3.05675 0.02454 0.00080 0.00000 0.00080 3.05755 D188 -0.06358 0.01419 -0.00230 0.00000 -0.00230 -0.06588 D189 -0.04228 0.01009 0.00254 0.00000 0.00254 -0.03975 D190 3.12058 -0.00026 -0.00057 0.00000 -0.00057 3.12001 D191 -0.04632 -0.00349 0.00479 0.00000 0.00479 -0.04152 D192 2.96018 0.05807 0.01131 0.00000 0.01131 2.97150 D193 3.11664 -0.01391 0.00177 0.00000 0.00177 3.11841 D194 -0.16004 0.04765 0.00829 0.00000 0.00829 -0.15175 D195 -0.74820 0.03911 -0.02131 0.00000 -0.02131 -0.76950 D196 1.27978 0.05298 -0.01710 0.00000 -0.01710 1.26267 D197 -2.79798 0.12009 -0.01726 0.00000 -0.01727 -2.81524 D198 2.53083 -0.02535 -0.02751 0.00000 -0.02751 2.50332 D199 -1.72438 -0.01147 -0.02331 0.00000 -0.02331 -1.74769 D200 0.48105 0.05564 -0.02347 0.00000 -0.02347 0.45758 D201 -1.07346 -0.00593 -0.01594 0.00000 -0.01594 -1.08940 D202 3.11298 -0.00449 -0.01483 0.00000 -0.01483 3.09815 D203 1.03309 -0.00380 -0.01530 0.00000 -0.01530 1.01779 D204 1.01816 0.00062 -0.01524 0.00000 -0.01524 1.00292 D205 -1.07858 0.00205 -0.01414 0.00000 -0.01414 -1.09272 D206 3.12471 0.00274 -0.01460 0.00000 -0.01460 3.11011 D207 3.03823 -0.00093 -0.01613 0.00000 -0.01613 3.02209 D208 0.94149 0.00051 -0.01503 0.00000 -0.01503 0.92646 D209 -1.13841 0.00120 -0.01549 0.00000 -0.01549 -1.15390 D210 -1.13887 -0.00488 0.00206 0.00000 0.00206 -1.13682 D211 3.05773 -0.00492 0.00158 0.00000 0.00158 3.05931 D212 0.96207 -0.00499 0.00151 0.00000 0.00151 0.96358 D213 3.09590 0.00004 0.00222 0.00000 0.00222 3.09811 D214 1.00931 0.00000 0.00174 0.00000 0.00174 1.01105 D215 -1.08634 -0.00007 0.00167 0.00000 0.00167 -1.08467 D216 1.05888 0.00509 0.00378 0.00000 0.00378 1.06267 D217 -1.02770 0.00504 0.00331 0.00000 0.00331 -1.02439 D218 -3.12336 0.00497 0.00324 0.00000 0.00324 -3.12012 D219 -0.97764 -0.04228 -0.00411 0.00000 -0.00411 -0.98175 D220 -3.08015 -0.04660 -0.00547 0.00000 -0.00547 -3.08562 D221 1.10639 -0.04468 -0.00118 0.00000 -0.00118 1.10520 D222 1.06013 0.00128 -0.00072 0.00000 -0.00072 1.05941 D223 -1.04238 -0.00303 -0.00208 0.00000 -0.00208 -1.04445 D224 -3.13902 -0.00111 0.00221 0.00000 0.00221 -3.13682 D225 3.05444 0.04352 -0.00900 0.00000 -0.00900 3.04544 D226 0.95194 0.03921 -0.01036 0.00000 -0.01036 0.94157 D227 -1.14471 0.04113 -0.00608 0.00000 -0.00608 -1.15079 D228 -1.19956 -0.03859 -0.00655 0.00000 -0.00655 -1.20612 D229 3.01393 -0.05818 -0.00496 0.00000 -0.00496 3.00897 D230 0.91018 -0.02564 -0.00553 0.00000 -0.00553 0.90465 D231 3.00495 0.01704 -0.00650 0.00000 -0.00650 2.99846 D232 0.93526 -0.00256 -0.00490 0.00000 -0.00490 0.93036 D233 -1.16848 0.02999 -0.00547 0.00000 -0.00547 -1.17396 D234 0.98771 -0.01431 -0.00382 0.00000 -0.00382 0.98389 D235 -1.08198 -0.03390 -0.00223 0.00000 -0.00223 -1.08421 D236 3.09746 -0.00136 -0.00280 0.00000 -0.00280 3.09466 D237 3.08818 -0.01729 0.00795 0.00000 0.00795 3.09613 D238 -0.07693 -0.06083 -0.01105 0.00000 -0.01105 -0.08798 D239 -0.02975 -0.02721 -0.00063 0.00000 -0.00063 -0.03038 D240 3.08833 -0.07075 -0.01963 0.00000 -0.01962 3.06870 D241 -3.08628 0.01404 -0.00712 0.00000 -0.00712 -3.09340 D242 0.12221 -0.00462 -0.02812 0.00000 -0.02812 0.09408 D243 0.02937 0.02294 0.00240 0.00000 0.00240 0.03176 D244 -3.04533 0.00428 -0.01860 0.00000 -0.01860 -3.06394 D245 -3.13622 -0.00395 -0.00299 0.00000 -0.00299 -3.13921 D246 0.00990 0.01199 -0.00142 0.00000 -0.00142 0.00849 D247 0.02754 0.03790 0.01473 0.00000 0.01474 0.04227 D248 -3.10953 0.05385 0.01630 0.00000 0.01630 -3.09322 D249 -0.11432 0.00858 -0.01542 0.00000 -0.01542 -0.12975 D250 1.93692 0.02254 -0.01806 0.00000 -0.01806 1.91885 D251 -2.16358 0.01592 -0.01450 0.00000 -0.01450 -2.17808 D252 3.00436 -0.03433 -0.03385 0.00000 -0.03385 2.97050 D253 -1.22759 -0.02038 -0.03649 0.00000 -0.03649 -1.26408 D254 0.95510 -0.02700 -0.03293 0.00000 -0.03293 0.92217 D255 0.01049 0.00691 0.00170 0.00000 0.00171 0.01220 D256 -3.14070 -0.00483 0.00243 0.00000 0.00243 -3.13826 D257 -3.12654 0.02297 0.00328 0.00000 0.00328 -3.12325 D258 0.00546 0.01123 0.00401 0.00000 0.00401 0.00947 D259 3.10873 -0.00592 0.00659 0.00000 0.00659 3.11532 D260 -0.01067 -0.01101 0.00013 0.00000 0.00013 -0.01053 D261 -0.02329 0.00580 0.00586 0.00000 0.00586 -0.01742 D262 3.14051 0.00071 -0.00059 0.00000 -0.00059 3.13991 D263 -0.00949 -0.00387 -0.00222 0.00000 -0.00222 -0.01171 D264 3.07140 0.01325 0.01679 0.00000 0.01679 3.08819 D265 -3.12901 -0.00894 -0.00864 0.00000 -0.00864 -3.13765 D266 -0.04813 0.00818 0.01037 0.00000 0.01037 -0.03775 D267 -0.04803 0.00635 -0.07492 0.00000 -0.07492 -0.12296 D268 1.99949 0.01245 -0.07658 0.00000 -0.07658 1.92291 D269 -2.12728 0.00760 -0.07829 0.00000 -0.07829 -2.20557 D270 -3.12462 -0.01069 -0.09535 0.00000 -0.09535 3.06322 D271 -1.07709 -0.00459 -0.09701 0.00000 -0.09701 -1.17410 D272 1.07932 -0.00944 -0.09872 0.00000 -0.09872 0.98060 D273 -1.03684 -0.02406 -0.01005 0.00000 -0.01005 -1.04689 D274 -3.13145 -0.01184 -0.00912 0.00000 -0.00912 -3.14058 D275 1.06804 -0.01482 -0.00728 0.00000 -0.00728 1.06076 D276 1.01373 -0.00434 -0.01122 0.00000 -0.01122 1.00251 D277 -1.08089 0.00787 -0.01029 0.00000 -0.01029 -1.09118 D278 3.11861 0.00490 -0.00845 0.00000 -0.00845 3.11016 D279 3.05061 -0.00900 -0.01409 0.00000 -0.01409 3.03652 D280 0.95600 0.00321 -0.01316 0.00000 -0.01316 0.94284 D281 -1.12769 0.00024 -0.01132 0.00000 -0.01132 -1.13901 D282 -1.17051 -0.02361 0.00147 0.00000 0.00147 -1.16903 D283 3.02830 -0.02370 0.00168 0.00000 0.00168 3.02998 D284 0.93578 -0.02378 0.00104 0.00000 0.00104 0.93682 D285 3.06100 -0.00109 0.00165 0.00000 0.00165 3.06265 D286 0.97662 -0.00118 0.00186 0.00000 0.00186 0.97848 D287 -1.11590 -0.00126 0.00122 0.00000 0.00122 -1.11468 D288 1.02092 0.02509 0.00525 0.00000 0.00525 1.02617 D289 -1.06345 0.02500 0.00546 0.00000 0.00546 -1.05800 D290 3.12721 0.02492 0.00482 0.00000 0.00482 3.13203 D291 -1.01707 -0.00538 -0.00298 0.00000 -0.00298 -1.02005 D292 -3.10889 -0.00410 -0.00169 0.00000 -0.00169 -3.11058 D293 1.09077 -0.00328 -0.00313 0.00000 -0.00313 1.08764 D294 1.05572 -0.00005 -0.00512 0.00000 -0.00512 1.05060 D295 -1.03611 0.00123 -0.00382 0.00000 -0.00382 -1.03993 D296 -3.11962 0.00205 -0.00527 0.00000 -0.00527 -3.12489 D297 3.08518 -0.00050 -0.00265 0.00000 -0.00265 3.08253 D298 0.99336 0.00079 -0.00136 0.00000 -0.00136 0.99200 D299 -1.09016 0.00161 -0.00281 0.00000 -0.00281 -1.09297 D300 -1.12263 -0.00457 0.00783 0.00000 0.00783 -1.11480 D301 3.07899 -0.00447 0.00884 0.00000 0.00884 3.08784 D302 0.99207 -0.00484 0.00675 0.00000 0.00675 0.99882 D303 3.06395 0.00022 0.00648 0.00000 0.00648 3.07043 D304 0.98239 0.00033 0.00749 0.00000 0.00749 0.98988 D305 -1.10454 -0.00005 0.00540 0.00000 0.00540 -1.09914 D306 1.04180 0.00453 0.00560 0.00000 0.00560 1.04740 D307 -1.03976 0.00464 0.00660 0.00000 0.00660 -1.03316 D308 -3.12668 0.00426 0.00451 0.00000 0.00451 -3.12217 Item Value Threshold Converged? Maximum Force 0.911779 0.000015 NO RMS Force 0.082290 0.000010 NO Maximum Displacement 1.624724 0.000060 NO RMS Displacement 0.446528 0.000040 NO Predicted change in Energy=-1.263252D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 17:56:21 2016, MaxMem= 2147483648 cpu: 37.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 6.27D-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 -2.165754 -0.201492 0.965024 2 15 0 1.485678 -0.241845 -0.501788 3 6 0 -2.552257 -1.219165 -0.546191 4 6 0 -3.111966 -2.509253 -0.281553 5 6 0 -3.646370 -3.249690 -1.340956 6 1 0 -4.089879 -4.221787 -1.146223 7 6 0 -3.625585 -2.762871 -2.646835 8 6 0 -3.011723 -1.545934 -2.910553 9 1 0 -2.965345 -1.182409 -3.934472 10 6 0 -2.443627 -0.767997 -1.889500 11 6 0 -3.172835 -3.108757 1.130884 12 1 0 -2.329305 -2.706776 1.706637 13 6 0 -4.467013 -2.683554 1.856584 14 1 0 -4.490462 -1.600025 2.007595 15 1 0 -4.529581 -3.170917 2.839480 16 1 0 -5.344692 -2.980025 1.266490 17 6 0 -3.045532 -4.645823 1.167466 18 1 0 -3.955373 -5.135620 0.797267 19 1 0 -2.899785 -4.970261 2.205935 20 1 0 -2.198894 -5.003167 0.569337 21 6 0 -1.725766 0.507596 -2.324977 22 1 0 -1.215619 0.929836 -1.454186 23 6 0 -0.660252 0.197840 -3.399857 24 1 0 0.080215 -0.519594 -3.032646 25 1 0 -0.141559 1.122907 -3.677956 26 1 0 -1.125182 -0.204587 -4.308647 27 6 0 -2.696735 1.563690 -2.890064 28 1 0 -3.208802 1.166718 -3.777437 29 1 0 -2.137541 2.458083 -3.192140 30 1 0 -3.449250 1.859403 -2.158382 31 6 0 -2.793828 1.519727 0.652783 32 6 0 -2.021803 2.684191 0.937549 33 6 0 -2.539680 3.945227 0.615034 34 1 0 -1.938389 4.829969 0.803540 35 6 0 -3.824096 4.091318 0.097009 36 6 0 -4.623109 2.963960 -0.054501 37 1 0 -5.647757 3.072605 -0.402782 38 6 0 -4.142778 1.678062 0.226987 39 6 0 -0.724338 2.627507 1.720004 40 1 0 -0.126389 1.775145 1.301557 41 6 0 0.198160 3.849029 1.614102 42 1 0 0.343002 4.159915 0.576437 43 1 0 1.176672 3.599978 2.037336 44 1 0 -0.219494 4.691634 2.182919 45 6 0 -1.016282 2.329337 3.208278 46 1 0 -1.573823 3.174466 3.633780 47 1 0 -0.079509 2.206670 3.766493 48 1 0 -1.620833 1.424242 3.336086 49 6 0 -5.148034 0.529688 0.121348 50 1 0 -4.632899 -0.416366 0.270199 51 6 0 -6.185385 0.660884 1.256548 52 1 0 -5.690060 0.683320 2.235429 53 1 0 -6.878120 -0.191119 1.233087 54 1 0 -6.767753 1.585150 1.145658 55 6 0 -5.838178 0.437144 -1.252222 56 1 0 -6.407498 1.347455 -1.480294 57 1 0 -6.539006 -0.407999 -1.256244 58 1 0 -5.101382 0.278377 -2.047173 59 6 0 2.710294 -1.647953 -0.401333 60 6 0 3.984094 -1.480707 -1.008727 61 6 0 4.951657 -2.484287 -0.855739 62 1 0 5.935500 -2.335872 -1.296975 63 6 0 4.674617 -3.659692 -0.169574 64 6 0 3.384081 -3.878689 0.312181 65 1 0 3.153486 -4.832100 0.777730 66 6 0 2.385782 -2.904933 0.185945 67 6 0 4.339295 -0.304427 -1.920341 68 1 0 3.456031 0.328228 -2.027923 69 6 0 5.477575 0.570451 -1.364891 70 1 0 5.195907 1.031361 -0.414080 71 1 0 5.719258 1.369773 -2.078304 72 1 0 6.383918 -0.030218 -1.207806 73 6 0 4.684077 -0.808546 -3.338164 74 1 0 5.593843 -1.422586 -3.330827 75 1 0 4.855402 0.046321 -4.006448 76 1 0 3.865712 -1.414717 -3.746389 77 6 0 0.944177 -3.271795 0.522289 78 1 0 0.464137 -2.385756 1.006741 79 6 0 0.174741 -3.553167 -0.782638 80 1 0 0.220145 -2.704015 -1.473270 81 1 0 -0.878886 -3.764724 -0.581564 82 1 0 0.625283 -4.424346 -1.275741 83 6 0 0.755005 -4.414793 1.528043 84 1 0 1.062199 -5.374148 1.093716 85 1 0 -0.304671 -4.497197 1.792529 86 1 0 1.337928 -4.243997 2.440982 87 6 0 2.485471 1.231494 0.136588 88 6 0 2.462460 2.413734 -0.663236 89 6 0 3.133194 3.561895 -0.228580 90 1 0 3.104160 4.454972 -0.848341 91 6 0 3.837032 3.578297 0.969820 92 6 0 3.884785 2.423937 1.741999 93 1 0 4.454978 2.425967 2.667895 94 6 0 3.232657 1.243073 1.354626 95 6 0 1.776174 2.488505 -2.025626 96 1 0 1.459893 1.474462 -2.287714 97 6 0 0.511675 3.364277 -1.980634 98 1 0 -0.224054 2.974942 -1.269297 99 1 0 0.040537 3.398255 -2.971486 100 1 0 0.762545 4.393268 -1.689648 101 6 0 2.733874 2.964531 -3.136365 102 1 0 3.035876 4.009548 -2.988043 103 1 0 2.233941 2.894272 -4.111745 104 1 0 3.640699 2.347927 -3.164381 105 6 0 3.438104 0.036479 2.272655 106 1 0 2.823957 -0.791898 1.916344 107 6 0 4.904138 -0.442819 2.223836 108 1 0 5.193245 -0.710146 1.205464 109 1 0 5.027600 -1.327339 2.862568 110 1 0 5.579457 0.343274 2.588301 111 6 0 3.028151 0.326898 3.730930 112 1 0 3.659206 1.106101 4.177274 113 1 0 3.142820 -0.583949 4.333610 114 1 0 1.981950 0.650582 3.790101 115 32 0 0.166931 -0.308517 1.576549 116 1 0 4.351353 4.480473 1.296030 117 1 0 -4.068384 -3.341907 -3.455247 118 1 0 -4.208340 5.079649 -0.147137 119 1 0 5.442439 -4.420586 -0.044308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759533 0.0495715 0.0415190 Leave Link 202 at Thu Feb 4 17:56:21 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9415.2285881192 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3439615767 Hartrees. Nuclear repulsion after empirical dispersion term = 9414.8846265425 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 17:56:21 2016, MaxMem= 2147483648 cpu: 3.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.57D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5736375727 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 18:48:11 2016, MaxMem= 2147483648 cpu: 24798.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 18:48:12 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000265 0.000605 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.000280 0.010829 -0.018550 Ang= 2.46 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.72D-02 Max alpha theta= 8.659 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Feb 4 18:48:40 2016, MaxMem= 2147483648 cpu: 214.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00879845838 DIIS: error= 7.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00879845838 IErMin= 1 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 6.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 394.205 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=8.71D-04 OVMax= 1.35D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -4630.00886061319 Delta-E= -0.000062154819 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00886061319 IErMin= 2 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 6.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-01 0.921D+00 Coeff: 0.790D-01 0.921D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=4.51D-04 DE=-6.22D-05 OVMax= 1.69D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00869867867 Delta-E= 0.000161934522 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00869867867 IErMin= 1 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=4.51D-04 DE= 1.62D-04 OVMax= 4.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -4630.00860520599 Delta-E= 0.000093472681 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00869867867 IErMin= 1 ErrMin= 6.33D-05 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-05 BMatP= 1.39D-05 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: 0.726D+00 0.274D+00 Coeff-En: 0.812D+00 0.188D+00 Coeff: 0.776D+00 0.224D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=5.53D-04 DE= 9.35D-05 OVMax= 3.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 1.00D+00 6.27D-01 E= -4630.00871170742 Delta-E= -0.000106501429 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00871170742 IErMin= 3 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D+00 0.101D+00 0.458D+00 Coeff: 0.442D+00 0.101D+00 0.458D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.78D-04 DE=-1.07D-04 OVMax= 3.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.22D-07 CP: 1.00D+00 5.75D-01 1.09D+00 E= -4630.00871478452 Delta-E= -0.000003077104 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00871478452 IErMin= 4 ErrMin= 6.07D-06 ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D+00 0.146D-01 0.286D+00 0.555D+00 Coeff: 0.145D+00 0.146D-01 0.286D+00 0.555D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=7.88D-05 DE=-3.08D-06 OVMax= 3.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.83D-07 CP: 1.00D+00 5.73D-01 1.14D+00 6.77D-01 E= -4630.00871482412 Delta-E= -0.000000039599 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00871482412 IErMin= 4 ErrMin= 6.07D-06 ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.136D-01 0.129D+00 0.492D+00 0.383D+00 Coeff: 0.105D-01-0.136D-01 0.129D+00 0.492D+00 0.383D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=4.20D-05 DE=-3.96D-08 OVMax= 1.68D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 5.79D-01 1.14D+00 7.86D-01 3.97D-01 E= -4630.00871498030 Delta-E= -0.000000156173 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00871498030 IErMin= 6 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02-0.111D-01 0.652D-01 0.301D+00 0.275D+00 0.376D+00 Coeff: -0.617D-02-0.111D-01 0.652D-01 0.301D+00 0.275D+00 0.376D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=8.01D-06 DE=-1.56D-07 OVMax= 2.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 5.80D-01 1.14D+00 7.94D-01 4.62D-01 CP: 6.21D-01 E= -4630.00871499128 Delta-E= -0.000000010983 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00871499128 IErMin= 7 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02-0.585D-02 0.307D-01 0.149D+00 0.141D+00 0.232D+00 Coeff-Com: 0.457D+00 Coeff: -0.457D-02-0.585D-02 0.307D-01 0.149D+00 0.141D+00 0.232D+00 Coeff: 0.457D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.58D-06 DE=-1.10D-08 OVMax= 6.86D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 5.80D-01 1.14D+00 7.92D-01 4.61D-01 CP: 6.45D-01 8.42D-01 E= -4630.00871499297 Delta-E= -0.000000001693 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00871499297 IErMin= 8 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02-0.290D-02 0.146D-01 0.718D-01 0.696D-01 0.123D+00 Coeff-Com: 0.337D+00 0.389D+00 Coeff: -0.246D-02-0.290D-02 0.146D-01 0.718D-01 0.696D-01 0.123D+00 Coeff: 0.337D+00 0.389D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=6.54D-07 DE=-1.69D-09 OVMax= 3.76D-06 SCF Done: E(RB97D) = -4630.00871499 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0026 KE= 4.617995354157D+03 PE=-2.976247392605D+04 EE= 1.109958523036D+04 Leave Link 502 at Thu Feb 4 19:12:38 2016, MaxMem= 2147483648 cpu: 11404.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 19:12:42 2016, MaxMem= 2147483648 cpu: 29.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 19:12:42 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 19:18:20 2016, MaxMem= 2147483648 cpu: 2693.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 8.23703674D-02 1.10869139D-01 4.57955424D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001297687 -0.000238737 0.000292495 2 15 -0.000626061 0.000479335 -0.000581091 3 6 0.000963527 -0.000007301 0.000277906 4 6 0.000790790 0.000071050 -0.000160121 5 6 0.000063880 -0.000146522 -0.000540458 6 1 -0.000161145 0.000742839 -0.000399716 7 6 -0.000181378 -0.000004437 0.000068974 8 6 -0.000263390 0.000464642 0.000077000 9 1 -0.000018503 0.000125236 0.000225401 10 6 -0.000342529 -0.000881588 -0.000494558 11 6 -0.001006900 0.000590687 0.000216085 12 1 0.000008540 -0.000043950 0.000045437 13 6 0.000286093 0.000405022 -0.000284102 14 1 -0.000338524 0.000024324 -0.000213473 15 1 0.000027536 0.000063958 -0.000214395 16 1 -0.000194815 0.000091083 0.000161663 17 6 0.000004325 -0.000242833 0.000580461 18 1 -0.000337285 0.000048494 0.000378169 19 1 -0.000039659 -0.000020908 -0.000148436 20 1 -0.000091665 0.000012978 -0.000061190 21 6 0.000049917 0.000037718 0.000454118 22 1 0.000228400 -0.000150069 -0.000653629 23 6 0.000070574 -0.000032302 -0.000083934 24 1 0.000183666 0.000116579 -0.000109247 25 1 0.000204423 -0.000213963 -0.000092317 26 1 -0.000026206 -0.000056017 0.000178608 27 6 0.000115845 0.000189653 -0.000080463 28 1 -0.000142315 0.000047827 0.000238915 29 1 0.000183005 -0.000224299 0.000034092 30 1 -0.000203552 -0.000321444 -0.000134592 31 6 -0.000191333 0.001493898 -0.000714124 32 6 0.000546011 -0.000606074 -0.000864847 33 6 -0.000498743 -0.000922116 0.000124862 34 1 -0.000031186 -0.000190700 0.000163094 35 6 0.000248969 -0.000080647 -0.000170955 36 6 0.000068546 0.000163657 0.000007030 37 1 -0.000381798 -0.000131178 -0.000003842 38 6 -0.000672301 0.001035719 0.001633879 39 6 0.000239252 -0.000624660 -0.000297580 40 1 0.000088038 0.000129354 0.000100084 41 6 -0.000041235 0.000133195 0.000142438 42 1 0.000075667 0.000106297 -0.000371024 43 1 0.000169743 -0.000094916 -0.000089364 44 1 0.000053937 0.000017642 0.000077800 45 6 0.000018606 -0.000120473 0.000424685 46 1 0.000000629 -0.000168807 -0.000031610 47 1 0.000207213 -0.000071883 -0.000023350 48 1 -0.000237611 0.000419717 0.000311658 49 6 -0.000567833 -0.001671829 -0.000545349 50 1 -0.000058108 -0.000055692 -0.000216290 51 6 0.000016977 0.000331968 0.000722627 52 1 0.000089792 0.000019910 -0.000258715 53 1 -0.000295360 0.000164749 -0.000133386 54 1 -0.000193739 -0.000198360 -0.000104095 55 6 0.000880059 0.000179065 0.000333023 56 1 -0.000277057 -0.000395188 -0.000000857 57 1 0.000023467 0.000238904 -0.000057735 58 1 -0.000416972 0.000109409 -0.000341683 59 6 0.000573612 -0.000699513 0.000266702 60 6 -0.000321849 0.000135552 0.000920088 61 6 0.000079350 -0.000301040 0.000080940 62 1 0.000224534 -0.000118522 0.000180005 63 6 0.000362162 0.000227779 -0.000111210 64 6 -0.000479757 0.000084300 -0.000078756 65 1 -0.000880506 0.000553787 -0.000591699 66 6 -0.000633565 -0.000137972 -0.000173810 67 6 0.000372332 -0.000318512 -0.000559689 68 1 -0.000363520 -0.000445067 0.000085560 69 6 -0.000124644 0.000337986 0.000158527 70 1 -0.000045902 -0.000048271 -0.000446635 71 1 0.000072336 -0.000196251 0.000084382 72 1 0.000232357 0.000055778 0.000093456 73 6 -0.000257036 0.000105266 -0.000189326 74 1 0.000198452 0.000105366 0.000084836 75 1 0.000046215 -0.000185471 0.000103393 76 1 -0.000198554 0.000198882 0.000128035 77 6 0.000152437 -0.000912667 0.000159241 78 1 0.000225328 -0.000102565 0.000866710 79 6 -0.000228336 -0.000022756 -0.000151206 80 1 0.000537852 -0.000345382 -0.000361976 81 1 -0.000240038 0.000142191 0.000056079 82 1 0.000212032 0.000530753 0.000497267 83 6 0.000499859 -0.000391099 -0.000185124 84 1 0.000446780 0.000639770 0.000424514 85 1 -0.000153832 -0.000099018 -0.000170890 86 1 0.000172555 -0.000065223 -0.000385527 87 6 0.000808448 -0.000543165 -0.000074936 88 6 0.000205536 0.001272616 0.000865676 89 6 -0.000284535 -0.000096547 -0.000212423 90 1 0.000030331 -0.000498206 0.000386729 91 6 0.000082413 -0.000497330 0.000024457 92 6 0.000460565 0.000202896 -0.000197638 93 1 0.000374612 0.000048294 -0.000356791 94 6 -0.001625233 0.000571608 -0.000426648 95 6 -0.000625513 0.001333936 -0.000271771 96 1 -0.000138700 -0.000018053 0.000027895 97 6 0.000337053 -0.000048931 0.000756826 98 1 -0.000262564 0.000230492 -0.000484046 99 1 -0.000266532 0.000023437 0.000301025 100 1 0.000073829 -0.000474552 -0.000170067 101 6 0.000079110 0.000097522 -0.000440677 102 1 0.000118693 -0.000322806 0.000057649 103 1 -0.000162373 0.000019055 0.000137808 104 1 -0.000011680 0.000060223 -0.000125140 105 6 0.000512085 -0.000454637 0.000204459 106 1 0.000300255 0.000322176 0.000063446 107 6 -0.000201353 -0.000164714 -0.000559303 108 1 0.000455245 0.000192490 0.000563839 109 1 0.000027115 0.000177433 -0.000115700 110 1 0.000071108 -0.000147563 -0.000072797 111 6 -0.000318616 0.000075736 0.000445778 112 1 0.000312819 -0.000216779 -0.000080403 113 1 -0.000185759 0.000184573 -0.000093277 114 1 -0.000280636 0.000060911 0.000013823 115 32 0.000108792 -0.000203071 0.000226389 116 1 0.000188910 -0.000275415 -0.000111451 117 1 -0.000095895 0.000248007 0.000207094 118 1 -0.000150193 -0.000307682 0.000016190 119 1 0.000214096 0.000281955 -0.000083881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671829 RMS 0.000387736 Leave Link 716 at Thu Feb 4 19:18:20 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.004075416 RMS 0.000549371 Search for a local minimum. Step number 3 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54937D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00243 Eigenvalues --- 0.00250 0.00255 0.00288 0.00303 0.00312 Eigenvalues --- 0.00314 0.00332 0.00369 0.00370 0.00389 Eigenvalues --- 0.00403 0.00406 0.00430 0.00550 0.01170 Eigenvalues --- 0.01228 0.01244 0.01283 0.01296 0.01308 Eigenvalues --- 0.01315 0.01352 0.01369 0.01375 0.01379 Eigenvalues --- 0.01408 0.01766 0.01803 0.01827 0.01835 Eigenvalues --- 0.01966 0.02010 0.02015 0.02021 0.02119 Eigenvalues --- 0.02126 0.02129 0.02131 0.02139 0.02140 Eigenvalues --- 0.02142 0.02161 0.02171 0.02175 0.02176 Eigenvalues --- 0.02186 0.02202 0.02206 0.02210 0.02225 Eigenvalues --- 0.03367 0.03439 0.03481 0.03563 0.03592 Eigenvalues --- 0.03652 0.03670 0.03763 0.03931 0.04837 Eigenvalues --- 0.04842 0.04848 0.04856 0.04889 0.04951 Eigenvalues --- 0.04953 0.05025 0.05270 0.05348 0.05370 Eigenvalues --- 0.05371 0.05374 0.05376 0.05380 0.05387 Eigenvalues --- 0.05392 0.05401 0.05405 0.05439 0.05439 Eigenvalues --- 0.05447 0.05447 0.05454 0.05470 0.05491 Eigenvalues --- 0.05501 0.05557 0.05560 0.05563 0.05566 Eigenvalues --- 0.05568 0.05572 0.05576 0.05587 0.05590 Eigenvalues --- 0.05592 0.05601 0.05605 0.05607 0.05608 Eigenvalues --- 0.05614 0.05627 0.05637 0.05647 0.05672 Eigenvalues --- 0.05700 0.05726 0.07617 0.08312 0.08430 Eigenvalues --- 0.14353 0.14524 0.15114 0.15984 0.15984 Eigenvalues --- 0.15993 0.15996 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 0.16000 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 0.16061 0.16232 0.16324 0.16623 Eigenvalues --- 0.16766 0.16798 0.16845 0.16946 0.17571 Eigenvalues --- 0.18178 0.18235 0.18283 0.18373 0.18439 Eigenvalues --- 0.18476 0.18566 0.18747 0.18919 0.19086 Eigenvalues --- 0.20182 0.20475 0.21461 0.21706 0.21920 Eigenvalues --- 0.22063 0.22076 0.22078 0.22102 0.22562 Eigenvalues --- 0.23320 0.23409 0.23434 0.23444 0.24682 Eigenvalues --- 0.24702 0.24800 0.24806 0.24813 0.24887 Eigenvalues --- 0.24896 0.24912 0.24927 0.24957 0.24972 Eigenvalues --- 0.24974 0.24981 0.24997 0.24998 0.28006 Eigenvalues --- 0.28091 0.28187 0.28211 0.28223 0.28238 Eigenvalues --- 0.28272 0.28307 0.28346 0.28351 0.28448 Eigenvalues --- 0.28519 0.28576 0.28623 0.28909 0.29020 Eigenvalues --- 0.29039 0.29414 0.29424 0.29426 0.29557 Eigenvalues --- 0.29672 0.29794 0.30728 0.31349 0.31744 Eigenvalues --- 0.33710 0.33784 0.33810 0.33826 0.33839 Eigenvalues --- 0.33844 0.33849 0.33864 0.33867 0.33870 Eigenvalues --- 0.33873 0.33877 0.33882 0.33890 0.33902 Eigenvalues --- 0.33908 0.33914 0.33925 0.33938 0.33940 Eigenvalues --- 0.33943 0.33947 0.33948 0.33954 0.33955 Eigenvalues --- 0.33976 0.33982 0.33986 0.33989 0.33994 Eigenvalues --- 0.34007 0.34021 0.34046 0.34064 0.34065 Eigenvalues --- 0.34078 0.34133 0.34177 0.34186 0.34193 Eigenvalues --- 0.34241 0.34261 0.34301 0.34319 0.34333 Eigenvalues --- 0.34344 0.34395 0.34419 0.34472 0.34573 Eigenvalues --- 0.34608 0.34694 0.34747 0.34968 0.34986 Eigenvalues --- 0.34995 0.35016 0.35028 0.35075 0.35095 Eigenvalues --- 0.35102 0.35105 0.35117 0.35242 0.35255 Eigenvalues --- 0.35296 0.38592 0.39085 0.39330 0.39653 Eigenvalues --- 0.39969 0.40326 0.40419 0.40478 0.43057 Eigenvalues --- 0.43096 0.43223 0.43259 0.45239 0.45385 Eigenvalues --- 0.45424 0.45449 0.45469 0.45573 0.45597 Eigenvalues --- 0.45776 0.46851 0.46896 0.47023 0.47098 Eigenvalues --- 0.95445 RFO step: Lambda=-3.18730363D-03 EMin= 1.58791248D-03 Quartic linear search produced a step of -0.14173. Iteration 1 RMS(Cart)= 0.30786716 RMS(Int)= 0.00763829 Iteration 2 RMS(Cart)= 0.04032690 RMS(Int)= 0.00012581 Iteration 3 RMS(Cart)= 0.00042809 RMS(Int)= 0.00007534 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007534 ITry= 1 IFail=0 DXMaxC= 1.42D+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 3.51957 0.00015 -0.00001 0.00488 0.00487 3.52444 R2 3.51233 0.00143 -0.00003 0.01728 0.01726 3.52959 R3 4.56158 0.00017 -0.00002 0.00972 0.00971 4.57128 R4 3.52874 -0.00032 0.00001 -0.00594 -0.00593 3.52281 R5 3.57445 -0.00085 0.00000 -0.00448 -0.00448 3.56997 R6 4.65311 0.00018 0.00001 -0.00354 -0.00353 4.64958 R7 2.70412 0.00197 -0.00002 0.01322 0.01320 2.71731 R8 2.68569 -0.00015 0.00000 0.00056 0.00056 2.68626 R9 2.64303 -0.00013 0.00000 -0.00121 -0.00121 2.64182 R10 2.90188 0.00000 0.00000 0.00073 0.00073 2.90261 R11 2.05241 0.00080 -0.00001 0.00573 0.00572 2.05813 R12 2.63395 0.00020 0.00000 -0.00005 -0.00005 2.63390 R13 2.62346 0.00024 0.00000 0.00063 0.00062 2.62408 R14 2.05701 0.00033 0.00000 0.00232 0.00232 2.05933 R15 2.05512 0.00017 0.00000 0.00120 0.00120 2.05633 R16 2.65267 0.00088 -0.00001 0.00534 0.00532 2.65800 R17 2.88584 0.00075 0.00000 0.00361 0.00360 2.88945 R18 2.07408 0.00000 0.00000 -0.00007 -0.00007 2.07400 R19 2.91676 0.00028 0.00000 0.00260 0.00260 2.91936 R20 2.91540 -0.00026 0.00000 -0.00248 -0.00248 2.91292 R21 2.06784 0.00001 0.00000 -0.00032 -0.00031 2.06752 R22 2.07657 0.00022 0.00000 0.00162 0.00161 2.07818 R23 2.07563 0.00027 0.00000 0.00198 0.00197 2.07760 R24 2.07419 0.00043 -0.00001 0.00316 0.00315 2.07735 R25 2.07433 0.00013 0.00000 0.00096 0.00096 2.07529 R26 2.07203 -0.00010 0.00000 -0.00021 -0.00021 2.07182 R27 2.06734 0.00068 -0.00001 0.00480 0.00480 2.07214 R28 2.91939 0.00019 0.00000 0.00163 0.00162 2.92101 R29 2.91376 0.00026 0.00000 0.00248 0.00248 2.91624 R30 2.06823 0.00024 0.00000 0.00143 0.00142 2.06966 R31 2.07193 0.00025 0.00000 0.00094 0.00094 2.07287 R32 2.07354 0.00014 0.00000 0.00106 0.00106 2.07460 R33 2.07632 0.00028 0.00000 0.00200 0.00199 2.07831 R34 2.07344 0.00029 0.00000 0.00163 0.00163 2.07507 R35 2.06065 0.00032 -0.00001 0.00312 0.00312 2.06377 R36 2.69449 0.00214 -0.00002 0.01288 0.01289 2.70739 R37 2.68982 0.00215 -0.00002 0.01389 0.01392 2.70374 R38 2.64725 0.00119 -0.00001 0.00654 0.00650 2.65375 R39 2.86520 0.00035 0.00000 0.00164 0.00164 2.86684 R40 2.05264 0.00011 0.00000 0.00077 0.00077 2.05341 R41 2.63169 -0.00020 0.00000 -0.00181 -0.00187 2.62983 R42 2.62686 0.00025 0.00000 0.00067 0.00065 2.62751 R43 2.05629 0.00034 0.00000 0.00240 0.00239 2.05868 R44 2.05538 0.00037 0.00000 0.00263 0.00263 2.05801 R45 2.64797 0.00044 0.00000 0.00236 0.00239 2.65036 R46 2.89101 -0.00048 0.00001 -0.00452 -0.00451 2.88650 R47 2.12051 0.00018 0.00000 0.00132 0.00132 2.12183 R48 2.89957 0.00001 0.00000 -0.00039 -0.00039 2.89917 R49 2.92089 -0.00064 0.00001 -0.00580 -0.00579 2.91511 R50 2.06524 -0.00037 0.00000 -0.00170 -0.00170 2.06354 R51 2.06892 0.00016 0.00000 0.00100 0.00100 2.06992 R52 2.07695 -0.00007 0.00000 -0.00054 -0.00054 2.07641 R53 2.07539 0.00014 0.00000 0.00104 0.00104 2.07643 R54 2.07371 0.00018 0.00000 0.00132 0.00132 2.07503 R55 2.07097 0.00044 -0.00001 0.00320 0.00320 2.07416 R56 2.05498 -0.00005 0.00000 -0.00098 -0.00097 2.05400 R57 2.91655 0.00006 0.00000 0.00051 0.00051 2.91706 R58 2.91015 -0.00014 0.00000 -0.00130 -0.00130 2.90885 R59 2.07359 0.00027 0.00000 0.00196 0.00196 2.07555 R60 2.07555 0.00031 0.00000 0.00226 0.00225 2.07781 R61 2.07502 0.00026 0.00000 0.00191 0.00191 2.07693 R62 2.07423 0.00047 -0.00001 0.00343 0.00342 2.07766 R63 2.07478 0.00017 0.00000 0.00123 0.00123 2.07601 R64 2.07011 -0.00051 0.00001 -0.00350 -0.00350 2.06661 R65 2.68545 -0.00012 0.00000 -0.00206 -0.00201 2.68344 R66 2.69258 -0.00078 0.00001 -0.00519 -0.00518 2.68740 R67 2.65017 0.00070 -0.00001 0.00416 0.00418 2.65435 R68 2.89124 0.00001 0.00000 -0.00048 -0.00048 2.89077 R69 2.05682 0.00029 0.00000 0.00206 0.00206 2.05888 R70 2.62471 0.00122 -0.00001 0.00736 0.00734 2.63205 R71 2.63583 0.00079 -0.00001 0.00494 0.00489 2.64072 R72 2.05642 0.00036 0.00000 0.00254 0.00254 2.05896 R73 2.05181 0.00093 -0.00001 0.00656 0.00655 2.05836 R74 2.64611 -0.00046 0.00000 -0.00275 -0.00278 2.64334 R75 2.88203 -0.00185 0.00002 -0.01300 -0.01298 2.86905 R76 2.06316 0.00056 -0.00001 0.00426 0.00426 2.06742 R77 2.90896 0.00006 0.00000 0.00054 0.00054 2.90950 R78 2.91731 0.00014 0.00000 0.00125 0.00125 2.91855 R79 2.06648 0.00042 -0.00001 0.00336 0.00335 2.06983 R80 2.07550 0.00021 0.00000 0.00156 0.00156 2.07707 R81 2.07607 0.00021 0.00000 0.00154 0.00154 2.07760 R82 2.07421 0.00022 0.00000 0.00161 0.00160 2.07581 R83 2.07591 0.00021 0.00000 0.00155 0.00155 2.07746 R84 2.07338 0.00031 0.00000 0.00222 0.00222 2.07560 R85 2.11295 -0.00039 0.00001 -0.00331 -0.00330 2.10965 R86 2.91167 -0.00005 0.00000 -0.00001 -0.00001 2.91166 R87 2.89922 0.00015 0.00000 0.00134 0.00134 2.90056 R88 2.07017 0.00006 0.00000 0.00057 0.00057 2.07074 R89 2.06605 0.00025 -0.00001 0.00300 0.00300 2.06904 R90 2.07448 0.00073 -0.00001 0.00529 0.00528 2.07976 R91 2.07300 0.00085 -0.00001 0.00622 0.00621 2.07920 R92 2.06979 0.00018 0.00000 0.00228 0.00227 2.07207 R93 2.07218 0.00042 0.00000 0.00302 0.00302 2.07520 R94 2.69771 -0.00142 0.00001 -0.00838 -0.00834 2.68937 R95 2.70042 -0.00018 0.00000 -0.00083 -0.00079 2.69963 R96 2.64365 0.00061 -0.00001 0.00338 0.00336 2.64701 R97 2.88620 0.00015 0.00001 -0.00250 -0.00250 2.88371 R98 2.05497 0.00063 -0.00001 0.00443 0.00442 2.05939 R99 2.62653 0.00087 -0.00001 0.00422 0.00417 2.63070 R100 2.62603 0.00117 -0.00001 0.00581 0.00577 2.63180 R101 2.05699 0.00035 0.00000 0.00248 0.00248 2.05947 R102 2.05486 0.00050 -0.00001 0.00350 0.00349 2.05835 R103 2.65220 0.00087 -0.00001 0.00487 0.00487 2.65707 R104 2.89125 -0.00010 0.00000 -0.00100 -0.00099 2.89026 R105 2.06751 0.00003 0.00000 -0.00068 -0.00068 2.06683 R106 2.90794 0.00024 0.00000 0.00219 0.00219 2.91013 R107 2.91382 -0.00021 0.00000 -0.00186 -0.00185 2.91196 R108 2.06912 0.00057 -0.00001 0.00415 0.00414 2.07327 R109 2.07432 0.00039 0.00000 0.00251 0.00250 2.07683 R110 2.07563 0.00051 -0.00001 0.00378 0.00378 2.07941 R111 2.07463 0.00033 0.00000 0.00239 0.00239 2.07702 R112 2.07546 0.00020 0.00000 0.00148 0.00148 2.07694 R113 2.07295 0.00002 0.00000 0.00010 0.00010 2.07304 R114 2.06175 0.00010 0.00000 0.00068 0.00068 2.06242 R115 2.91616 0.00035 0.00000 0.00305 0.00304 2.91921 R116 2.91470 -0.00016 0.00000 -0.00143 -0.00143 2.91327 R117 2.06329 0.00069 -0.00001 0.00523 0.00522 2.06851 R118 2.07491 0.00021 0.00000 0.00158 0.00158 2.07649 R119 2.07598 0.00017 0.00000 0.00129 0.00129 2.07726 R120 2.07407 0.00037 0.00000 0.00258 0.00258 2.07664 R121 2.07527 0.00018 0.00000 0.00131 0.00131 2.07658 R122 2.07251 0.00025 0.00000 0.00189 0.00189 2.07440 A1 1.87504 -0.00016 0.00001 -0.00654 -0.00653 1.86851 A2 1.96262 -0.00067 -0.00001 -0.00052 -0.00052 1.96210 A3 1.99344 0.00009 -0.00003 0.00978 0.00976 2.00320 A4 1.79439 0.00044 0.00000 0.00370 0.00364 1.79803 A5 1.86026 0.00067 -0.00001 0.01122 0.01117 1.87143 A6 1.59011 0.00052 -0.00001 0.00957 0.00950 1.59961 A7 2.00836 0.00388 -0.00004 0.02925 0.02912 2.03748 A8 2.18659 -0.00363 0.00004 -0.02663 -0.02658 2.16001 A9 2.08392 -0.00026 0.00001 -0.00412 -0.00417 2.07975 A10 2.07905 -0.00028 0.00000 0.00003 -0.00002 2.07903 A11 2.13836 0.00408 -0.00006 0.03908 0.03900 2.17736 A12 2.06562 -0.00379 0.00006 -0.03888 -0.03884 2.02678 A13 2.08754 -0.00051 0.00001 -0.00649 -0.00647 2.08107 A14 2.11655 0.00045 -0.00001 0.00396 0.00394 2.12049 A15 2.07909 0.00006 0.00000 0.00254 0.00254 2.08162 A16 2.08373 -0.00006 0.00000 -0.00218 -0.00219 2.08154 A17 2.09896 -0.00004 0.00000 0.00001 0.00001 2.09897 A18 2.10028 0.00010 0.00000 0.00208 0.00207 2.10235 A19 2.08371 -0.00017 0.00001 -0.00353 -0.00352 2.08019 A20 2.12536 -0.00004 0.00000 0.00140 0.00138 2.12673 A21 2.07411 0.00021 0.00000 0.00212 0.00211 2.07623 A22 2.07219 0.00021 0.00000 0.00228 0.00228 2.07447 A23 2.17807 -0.00179 0.00001 -0.01041 -0.01042 2.16765 A24 2.03279 0.00157 -0.00001 0.00802 0.00798 2.04077 A25 1.88499 0.00000 -0.00001 0.00816 0.00798 1.89297 A26 1.93708 0.00145 -0.00003 0.01917 0.01876 1.95584 A27 1.99051 -0.00121 0.00004 -0.02608 -0.02593 1.96458 A28 1.87222 -0.00017 -0.00001 0.00777 0.00763 1.87985 A29 1.86402 0.00063 -0.00001 0.00692 0.00700 1.87103 A30 1.90976 -0.00067 0.00002 -0.01402 -0.01392 1.89584 A31 1.93439 0.00061 -0.00002 0.01097 0.01095 1.94534 A32 1.92422 -0.00013 0.00001 -0.00305 -0.00305 1.92117 A33 1.92096 -0.00014 0.00000 -0.00211 -0.00211 1.91885 A34 1.89073 -0.00023 0.00001 -0.00363 -0.00362 1.88712 A35 1.90106 -0.00018 0.00000 -0.00126 -0.00126 1.89980 A36 1.89160 0.00005 0.00000 -0.00119 -0.00120 1.89040 A37 1.94786 -0.00025 0.00001 -0.00396 -0.00395 1.94391 A38 1.90484 -0.00004 0.00000 0.00017 0.00017 1.90501 A39 1.95571 0.00011 0.00000 0.00067 0.00067 1.95638 A40 1.87261 0.00016 -0.00001 0.00325 0.00325 1.87585 A41 1.88666 0.00000 0.00000 -0.00142 -0.00142 1.88524 A42 1.89360 0.00002 0.00000 0.00154 0.00153 1.89513 A43 1.89085 -0.00033 0.00001 -0.00801 -0.00799 1.88286 A44 1.93386 0.00024 -0.00001 0.00498 0.00495 1.93882 A45 1.96125 0.00034 0.00000 0.00476 0.00473 1.96598 A46 1.88555 -0.00009 0.00000 -0.00085 -0.00084 1.88471 A47 1.89759 0.00004 0.00000 -0.00250 -0.00249 1.89511 A48 1.89301 -0.00022 0.00000 0.00129 0.00126 1.89427 A49 1.94402 -0.00003 0.00000 0.00042 0.00042 1.94444 A50 1.91091 -0.00011 0.00000 -0.00176 -0.00176 1.90915 A51 1.93644 0.00012 0.00000 0.00141 0.00141 1.93785 A52 1.89453 -0.00002 0.00000 -0.00087 -0.00087 1.89365 A53 1.90090 0.00002 0.00000 0.00167 0.00166 1.90256 A54 1.87529 0.00002 0.00000 -0.00095 -0.00095 1.87435 A55 1.91985 0.00007 0.00000 0.00174 0.00173 1.92158 A56 1.91589 -0.00016 0.00000 -0.00293 -0.00292 1.91297 A57 1.95455 0.00029 -0.00001 0.00384 0.00383 1.95838 A58 1.88565 0.00001 0.00000 -0.00049 -0.00049 1.88517 A59 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D200 0.45758 0.00038 -0.00009 0.05026 0.05014 0.50772 D201 -1.08940 0.00009 -0.00006 0.02505 0.02499 -1.06441 D202 3.09815 0.00003 -0.00006 0.02244 0.02238 3.12054 D203 1.01779 0.00007 -0.00006 0.02364 0.02358 1.04137 D204 1.00292 0.00010 -0.00006 0.02401 0.02395 1.02687 D205 -1.09272 0.00004 -0.00006 0.02140 0.02134 -1.07138 D206 3.11011 0.00008 -0.00006 0.02260 0.02254 3.13265 D207 3.02209 0.00011 -0.00006 0.02580 0.02574 3.04783 D208 0.92646 0.00005 -0.00006 0.02319 0.02313 0.94959 D209 -1.15390 0.00009 -0.00006 0.02438 0.02433 -1.12957 D210 -1.13682 0.00003 0.00001 -0.00289 -0.00288 -1.13970 D211 3.05931 0.00006 0.00001 -0.00174 -0.00173 3.05758 D212 0.96358 0.00006 0.00001 -0.00159 -0.00158 0.96200 D213 3.09811 0.00000 0.00001 -0.00324 -0.00323 3.09488 D214 1.01105 0.00002 0.00001 -0.00209 -0.00208 1.00897 D215 -1.08467 0.00002 0.00001 -0.00194 -0.00193 -1.08661 D216 1.06267 -0.00011 0.00001 -0.00689 -0.00687 1.05580 D217 -1.02439 -0.00009 0.00001 -0.00574 -0.00572 -1.03012 D218 -3.12012 -0.00008 0.00001 -0.00559 -0.00557 -3.12569 D219 -0.98175 -0.00015 -0.00002 0.00412 0.00408 -0.97767 D220 -3.08562 -0.00011 -0.00002 0.00703 0.00701 -3.07861 D221 1.10520 -0.00035 0.00000 -0.00327 -0.00331 1.10189 D222 1.05941 -0.00018 0.00000 -0.00331 -0.00328 1.05613 D223 -1.04445 -0.00014 -0.00001 -0.00040 -0.00036 -1.04481 D224 -3.13682 -0.00038 0.00001 -0.01070 -0.01068 3.13569 D225 3.04544 0.00051 -0.00004 0.01799 0.01795 3.06339 D226 0.94157 0.00055 -0.00004 0.02090 0.02087 0.96244 D227 -1.15079 0.00031 -0.00002 0.01060 0.01055 -1.14024 D228 -1.20612 0.00014 -0.00003 0.01190 0.01186 -1.19425 D229 3.00897 0.00002 -0.00002 0.00782 0.00779 3.01676 D230 0.90465 0.00006 -0.00002 0.00926 0.00923 0.91388 D231 2.99846 0.00016 -0.00003 0.01122 0.01126 3.00972 D232 0.93036 0.00004 -0.00002 0.00713 0.00718 0.93754 D233 -1.17396 0.00008 -0.00002 0.00857 0.00862 -1.16534 D234 0.98389 -0.00007 -0.00002 0.00333 0.00326 0.98715 D235 -1.08421 -0.00018 -0.00001 -0.00075 -0.00082 -1.08503 D236 3.09466 -0.00014 -0.00001 0.00069 0.00062 3.09528 D237 3.09613 -0.00031 0.00003 -0.02403 -0.02371 3.07242 D238 -0.08798 -0.00013 -0.00004 0.01203 0.01203 -0.07595 D239 -0.03038 -0.00005 0.00000 0.00093 0.00093 -0.02945 D240 3.06870 0.00013 -0.00008 0.03700 0.03667 3.10537 D241 -3.09340 0.00039 -0.00003 0.02369 0.02387 -3.06953 D242 0.09408 0.00056 -0.00011 0.06408 0.06417 0.15825 D243 0.03176 0.00005 0.00001 -0.00385 -0.00389 0.02787 D244 -3.06394 0.00022 -0.00007 0.03654 0.03641 -3.02753 D245 -3.13921 -0.00001 -0.00001 0.00498 0.00503 -3.13418 D246 0.00849 0.00000 -0.00001 0.00226 0.00232 0.01081 D247 0.04227 -0.00010 0.00006 -0.02833 -0.02842 0.01385 D248 -3.09322 -0.00010 0.00006 -0.03105 -0.03112 -3.12435 D249 -0.12975 -0.00003 -0.00006 0.01905 0.01901 -0.11074 D250 1.91885 0.00008 -0.00007 0.02480 0.02475 1.94360 D251 -2.17808 -0.00001 -0.00006 0.01761 0.01757 -2.16051 D252 2.97050 0.00011 -0.00013 0.05388 0.05373 3.02423 D253 -1.26408 0.00022 -0.00014 0.05963 0.05947 -1.20461 D254 0.92217 0.00013 -0.00013 0.05244 0.05229 0.97446 D255 0.01220 0.00002 0.00001 -0.00266 -0.00272 0.00947 D256 -3.13826 -0.00003 0.00001 -0.00501 -0.00502 3.13990 D257 -3.12325 0.00002 0.00001 -0.00540 -0.00545 -3.12870 D258 0.00947 -0.00003 0.00002 -0.00775 -0.00775 0.00173 D259 3.11532 -0.00012 0.00003 -0.01423 -0.01414 3.10118 D260 -0.01053 -0.00001 0.00000 -0.00034 -0.00033 -0.01086 D261 -0.01742 -0.00007 0.00002 -0.01189 -0.01185 -0.02927 D262 3.13991 0.00004 0.00000 0.00201 0.00196 -3.14131 D263 -0.01171 -0.00001 -0.00001 0.00370 0.00373 -0.00798 D264 3.08819 -0.00015 0.00007 -0.03287 -0.03265 3.05554 D265 -3.13765 0.00010 -0.00003 0.01751 0.01746 -3.12019 D266 -0.03775 -0.00003 0.00004 -0.01906 -0.01892 -0.05667 D267 -0.12296 0.00032 -0.00030 0.12635 0.12602 0.00306 D268 1.92291 0.00046 -0.00030 0.13085 0.13053 2.05344 D269 -2.20557 0.00054 -0.00031 0.13458 0.13425 -2.07132 D270 3.06322 0.00050 -0.00038 0.16567 0.16531 -3.05466 D271 -1.17410 0.00064 -0.00038 0.17017 0.16982 -1.00429 D272 0.98060 0.00072 -0.00039 0.17390 0.17354 1.15414 D273 -1.04689 -0.00008 -0.00004 0.01353 0.01349 -1.03341 D274 -3.14058 -0.00007 -0.00004 0.01190 0.01187 -3.12871 D275 1.06076 -0.00018 -0.00003 0.00740 0.00737 1.06813 D276 1.00251 0.00010 -0.00004 0.01684 0.01679 1.01929 D277 -1.09118 0.00011 -0.00004 0.01521 0.01517 -1.07601 D278 3.11016 0.00000 -0.00003 0.01071 0.01068 3.12083 D279 3.03652 0.00018 -0.00006 0.02222 0.02216 3.05868 D280 0.94284 0.00019 -0.00005 0.02060 0.02055 0.96339 D281 -1.13901 0.00008 -0.00004 0.01610 0.01605 -1.12296 D282 -1.16903 -0.00012 0.00001 -0.00195 -0.00195 -1.17098 D283 3.02998 -0.00014 0.00001 -0.00250 -0.00250 3.02748 D284 0.93682 -0.00010 0.00000 -0.00098 -0.00098 0.93584 D285 3.06265 0.00000 0.00001 -0.00198 -0.00198 3.06067 D286 0.97848 -0.00002 0.00001 -0.00254 -0.00253 0.97595 D287 -1.11468 0.00001 0.00000 -0.00101 -0.00101 -1.11569 D288 1.02617 0.00009 0.00002 -0.00840 -0.00838 1.01780 D289 -1.05800 0.00008 0.00002 -0.00896 -0.00893 -1.06692 D290 3.13203 0.00011 0.00002 -0.00743 -0.00741 3.12463 D291 -1.02005 -0.00010 -0.00001 0.00386 0.00386 -1.01619 D292 -3.11058 -0.00017 -0.00001 0.00077 0.00076 -3.10981 D293 1.08764 -0.00008 -0.00001 0.00434 0.00433 1.09197 D294 1.05060 0.00013 -0.00002 0.00949 0.00947 1.06007 D295 -1.03993 0.00006 -0.00002 0.00639 0.00638 -1.03355 D296 -3.12489 0.00015 -0.00002 0.00996 0.00994 -3.11496 D297 3.08253 0.00006 -0.00001 0.00362 0.00361 3.08614 D298 0.99200 -0.00001 -0.00001 0.00052 0.00051 0.99252 D299 -1.09297 0.00008 -0.00001 0.00409 0.00408 -1.08889 D300 -1.11480 -0.00014 0.00003 -0.01302 -0.01298 -1.12778 D301 3.08784 -0.00020 0.00004 -0.01546 -0.01542 3.07242 D302 0.99882 -0.00008 0.00003 -0.01045 -0.01042 0.98840 D303 3.07043 -0.00001 0.00003 -0.00968 -0.00966 3.06077 D304 0.98988 -0.00007 0.00003 -0.01212 -0.01210 0.97778 D305 -1.09914 0.00004 0.00002 -0.00711 -0.00710 -1.10624 D306 1.04740 0.00006 0.00002 -0.00763 -0.00761 1.03978 D307 -1.03316 0.00000 0.00003 -0.01008 -0.01005 -1.04321 D308 -3.12217 0.00012 0.00002 -0.00507 -0.00505 -3.12722 Item Value Threshold Converged? Maximum Force 0.004075 0.000015 NO RMS Force 0.000549 0.000010 NO Maximum Displacement 1.420354 0.000060 NO RMS Displacement 0.339706 0.000040 NO Predicted change in Energy=-2.266971D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 19:18:26 2016, MaxMem= 2147483648 cpu: 41.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.20D-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 -2.124334 -0.320219 0.998105 2 15 0 1.527462 -0.275243 -0.501736 3 6 0 -2.414161 -1.268648 -0.581424 4 6 0 -2.738140 -2.663294 -0.448480 5 6 0 -3.187342 -3.367254 -1.569657 6 1 0 -3.437253 -4.422631 -1.470160 7 6 0 -3.325548 -2.748328 -2.810827 8 6 0 -2.950583 -1.418763 -2.951831 9 1 0 -3.023287 -0.947802 -3.930097 10 6 0 -2.468350 -0.664458 -1.866997 11 6 0 -2.635554 -3.465416 0.857412 12 1 0 -1.869091 -3.001173 1.491094 13 6 0 -3.963510 -3.461257 1.646776 14 1 0 -4.221125 -2.455346 1.991454 15 1 0 -3.880939 -4.114107 2.527893 16 1 0 -4.778093 -3.838801 1.012241 17 6 0 -2.207732 -4.927387 0.621452 18 1 0 -3.012537 -5.509334 0.150226 19 1 0 -1.983272 -5.397556 1.588198 20 1 0 -1.319089 -4.999111 -0.016654 21 6 0 -2.001390 0.760201 -2.167372 22 1 0 -1.516837 1.152852 -1.265481 23 6 0 -0.962894 0.775289 -3.312182 24 1 0 -0.095358 0.150979 -3.073200 25 1 0 -0.617201 1.803233 -3.476661 26 1 0 -1.407879 0.424321 -4.252420 27 6 0 -3.165376 1.698975 -2.548586 28 1 0 -3.664272 1.332506 -3.457625 29 1 0 -2.775044 2.703923 -2.757146 30 1 0 -3.908227 1.779847 -1.752146 31 6 0 -2.974605 1.332009 0.808969 32 6 0 -2.324538 2.569952 1.121228 33 6 0 -2.988748 3.782436 0.874707 34 1 0 -2.480573 4.720730 1.079882 35 6 0 -4.296288 3.809558 0.399023 36 6 0 -4.969537 2.608165 0.207549 37 1 0 -6.014223 2.622760 -0.099775 38 6 0 -4.349139 1.367294 0.413398 39 6 0 -0.987989 2.623925 1.836923 40 1 0 -0.321332 1.870257 1.338642 41 6 0 -0.209123 3.943880 1.767761 42 1 0 -0.140421 4.321096 0.745311 43 1 0 0.808117 3.785576 2.141873 44 1 0 -0.691872 4.705146 2.396064 45 6 0 -1.168930 2.200525 3.309211 46 1 0 -1.796045 2.946646 3.816544 47 1 0 -0.196257 2.151009 3.816343 48 1 0 -1.661349 1.223039 3.391493 49 6 0 -5.258738 0.144733 0.307851 50 1 0 -4.668568 -0.755009 0.461421 51 6 0 -6.314098 0.183710 1.433692 52 1 0 -5.830109 0.242531 2.417879 53 1 0 -6.935812 -0.722682 1.403894 54 1 0 -6.971440 1.057643 1.323780 55 6 0 -5.927756 -0.010738 -1.069713 56 1 0 -6.574686 0.846663 -1.304520 57 1 0 -6.550922 -0.915466 -1.072054 58 1 0 -5.177192 -0.111169 -1.858726 59 6 0 2.850186 -1.568702 -0.272433 60 6 0 4.140200 -1.348209 -0.823510 61 6 0 5.153751 -2.289445 -0.579055 62 1 0 6.151772 -2.096252 -0.971063 63 6 0 4.910544 -3.450277 0.151202 64 6 0 3.609509 -3.723808 0.581600 65 1 0 3.393820 -4.666496 1.082858 66 6 0 2.570564 -2.816170 0.350492 67 6 0 4.483584 -0.155787 -1.718095 68 1 0 3.588120 0.462532 -1.830927 69 6 0 5.597912 0.730510 -1.132219 70 1 0 5.302426 1.153348 -0.165990 71 1 0 5.822689 1.558468 -1.819287 72 1 0 6.519710 0.148078 -0.991559 73 6 0 4.854727 -0.637748 -3.137686 74 1 0 5.778055 -1.232745 -3.128546 75 1 0 5.015612 0.229192 -3.794258 76 1 0 4.053291 -1.256867 -3.562875 77 6 0 1.140657 -3.260697 0.601098 78 1 0 0.561893 -2.375394 0.958262 79 6 0 0.511905 -3.701118 -0.734838 80 1 0 0.573620 -2.896184 -1.475801 81 1 0 -0.542172 -3.970732 -0.612300 82 1 0 1.062245 -4.571831 -1.122418 83 6 0 0.966604 -4.332155 1.686285 84 1 0 1.393490 -5.291822 1.358574 85 1 0 -0.101434 -4.489245 1.878407 86 1 0 1.456224 -4.035734 2.623483 87 6 0 2.422692 1.330626 -0.067426 88 6 0 2.232541 2.400673 -0.986234 89 6 0 2.783908 3.659489 -0.715242 90 1 0 2.623863 4.470907 -1.424901 91 6 0 3.531353 3.886644 0.437012 92 6 0 3.740957 2.836574 1.327518 93 1 0 4.356946 3.001033 2.210660 94 6 0 3.208779 1.554408 1.104252 95 6 0 1.447487 2.238494 -2.284711 96 1 0 1.199938 1.178057 -2.386769 97 6 0 0.122954 3.023392 -2.251979 98 1 0 -0.518683 2.691911 -1.426083 99 1 0 -0.429118 2.880212 -3.191415 100 1 0 0.312032 4.100360 -2.128638 101 6 0 2.284334 2.632332 -3.517222 102 1 0 2.506355 3.708684 -3.531913 103 1 0 1.727005 2.391555 -4.433389 104 1 0 3.235909 2.086725 -3.532871 105 6 0 3.622603 0.478828 2.109798 106 1 0 3.225135 -0.485538 1.788640 107 6 0 5.159538 0.332605 2.162565 108 1 0 5.569643 0.081151 1.179327 109 1 0 5.432677 -0.466275 2.865855 110 1 0 5.621632 1.268345 2.507805 111 6 0 3.069057 0.753890 3.522090 112 1 0 3.493007 1.674465 3.946843 113 1 0 3.332017 -0.078429 4.189645 114 1 0 1.975349 0.846194 3.505270 115 32 0 0.219973 -0.193007 1.580941 116 1 0 3.956404 4.870308 0.635651 117 1 0 -3.700068 -3.310306 -3.666089 118 1 0 -4.795427 4.760541 0.216552 119 1 0 5.714504 -4.157369 0.353170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760816 0.0491014 0.0409900 Leave Link 202 at Thu Feb 4 19:18:26 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9394.5086511466 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3443380567 Hartrees. Nuclear repulsion after empirical dispersion term = 9394.1643130899 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 19:18:27 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.80D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.81D-07 NDBF= 7208 NBFD= 7208 NRank= 7125 NBFDU= 7125 S*AI*S= 14.5874040698 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1531 1535 1536 1536 1536 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 19:40:37 2016, MaxMem= 2147483648 cpu: 10603.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 19:40:40 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999211 0.002375 -0.007080 -0.039002 Ang= 4.55 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.83955554518 Leave Link 401 at Thu Feb 4 19:41:41 2016, MaxMem= 2147483648 cpu: 482.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.69682245303 DIIS: error= 5.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.69682245303 IErMin= 1 ErrMin= 5.43D-03 ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-01 BMatP= 1.57D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.441 Goal= None Shift= 0.000 GapD= 0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.09D-04 MaxDP=2.48D-02 OVMax= 8.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.08D-04 CP: 9.94D-01 E= -4629.93418362574 Delta-E= -0.237361172714 Rises=F Damp=F DIIS: error= 6.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4629.93418362574 IErMin= 2 ErrMin= 6.27D-04 ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 1.57D-01 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: 0.313D-01 0.969D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.311D-01 0.969D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.90D-02 DE=-2.37D-01 OVMax= 6.90D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 9.94D-01 9.27D-01 E= -4629.92057269018 Delta-E= 0.013610935563 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4629.93418362574 IErMin= 2 ErrMin= 6.27D-04 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 3.80D-03 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: 0.234D-02 0.675D+00 0.322D+00 Coeff-En: 0.000D+00 0.760D+00 0.240D+00 Coeff: 0.448D-03 0.744D+00 0.256D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.36D-05 MaxDP=9.96D-03 DE= 1.36D-02 OVMax= 5.27D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.40D-05 CP: 9.94D-01 9.64D-01 4.31D-01 E= -4629.93762172869 Delta-E= -0.017049038512 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4629.93762172869 IErMin= 4 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-04 BMatP= 3.80D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.124D-02 0.414D+00 0.156D+00 0.431D+00 Coeff-En: 0.000D+00 0.121D+00 0.000D+00 0.879D+00 Coeff: -0.123D-02 0.413D+00 0.156D+00 0.432D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=2.91D-03 DE=-1.70D-02 OVMax= 9.24D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.19D-05 CP: 9.94D-01 9.73D-01 3.63D-01 4.98D-01 E= -4629.93846354682 Delta-E= -0.000841818130 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4629.93846354682 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-05 BMatP= 8.44D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.912D-03 0.223D+00 0.776D-01 0.292D+00 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.293D-01 0.971D+00 Coeff: -0.911D-03 0.222D+00 0.775D-01 0.292D+00 0.409D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=9.72D-04 DE=-8.42D-04 OVMax= 4.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -4629.93855389856 Delta-E= -0.000090351743 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.93855389856 IErMin= 1 ErrMin= 7.97D-05 ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=9.72D-04 DE=-9.04D-05 OVMax= 5.78D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -4629.93836828825 Delta-E= 0.000185610317 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4629.93855389856 IErMin= 1 ErrMin= 7.97D-05 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.85D-05 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: 0.756D+00 0.244D+00 Coeff-En: 0.840D+00 0.160D+00 Coeff: 0.807D+00 0.193D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=8.68D-04 DE= 1.86D-04 OVMax= 4.05D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 5.70D-01 E= -4629.93856818204 Delta-E= -0.000199893797 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4629.93856818204 IErMin= 3 ErrMin= 4.66D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D+00 0.572D-01 0.485D+00 Coeff: 0.458D+00 0.572D-01 0.485D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.65D-04 DE=-2.00D-04 OVMax= 7.28D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 4.78D-01 1.11D+00 E= -4629.93857553569 Delta-E= -0.000007353650 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4629.93857553569 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D+00-0.192D-01 0.396D+00 0.456D+00 Coeff: 0.168D+00-0.192D-01 0.396D+00 0.456D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=9.26D-05 DE=-7.35D-06 OVMax= 4.32D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 4.77D-01 1.17D+00 6.13D-01 E= -4629.93857601809 Delta-E= -0.000000482398 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4629.93857601809 IErMin= 5 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-08 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.272D-01 0.180D+00 0.345D+00 0.484D+00 Coeff: 0.185D-01-0.272D-01 0.180D+00 0.345D+00 0.484D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.98D-05 DE=-4.82D-07 OVMax= 1.31D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 4.80D-01 1.17D+00 6.80D-01 5.77D-01 E= -4629.93857611330 Delta-E= -0.000000095204 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4629.93857611330 IErMin= 6 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-09 BMatP= 8.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02-0.168D-01 0.875D-01 0.192D+00 0.326D+00 0.413D+00 Coeff: -0.231D-02-0.168D-01 0.875D-01 0.192D+00 0.326D+00 0.413D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=7.09D-06 DE=-9.52D-08 OVMax= 3.10D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.86D-08 CP: 1.00D+00 4.80D-01 1.17D+00 6.84D-01 6.00D-01 CP: 6.02D-01 E= -4629.93857612208 Delta-E= -0.000000008784 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4629.93857612208 IErMin= 7 ErrMin= 4.83D-07 ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 8.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02-0.805D-02 0.386D-01 0.887D-01 0.162D+00 0.274D+00 Coeff-Com: 0.448D+00 Coeff: -0.305D-02-0.805D-02 0.386D-01 0.887D-01 0.162D+00 0.274D+00 Coeff: 0.448D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.45D-06 DE=-8.78D-09 OVMax= 9.78D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 4.80D-01 1.17D+00 6.83D-01 5.95D-01 CP: 6.38D-01 6.93D-01 E= -4629.93857612340 Delta-E= -0.000000001321 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4629.93857612340 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 7.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02-0.375D-02 0.170D-01 0.400D-01 0.763D-01 0.147D+00 Coeff-Com: 0.327D+00 0.398D+00 Coeff: -0.195D-02-0.375D-02 0.170D-01 0.400D-01 0.763D-01 0.147D+00 Coeff: 0.327D+00 0.398D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=9.82D-09 MaxDP=9.24D-07 DE=-1.32D-09 OVMax= 6.08D-06 SCF Done: E(RB97D) = -4629.93857612 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0026 KE= 4.618110482186D+03 PE=-2.972088261564D+04 EE= 1.107866924424D+04 Leave Link 502 at Thu Feb 4 20:10:37 2016, MaxMem= 2147483648 cpu: 13762.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 20:10:42 2016, MaxMem= 2147483648 cpu: 34.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 20:10:42 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 20:16:21 2016, MaxMem= 2147483648 cpu: 2694.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-1.02540359D-01 3.28010351D-01 7.94841080D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000056390 0.002979029 0.002717485 2 15 -0.000272590 0.001815685 0.002325216 3 6 -0.003975629 0.002280789 -0.001589051 4 6 0.000086829 -0.002433231 0.000671533 5 6 -0.001158170 -0.000492688 0.002044568 6 1 -0.000228104 -0.002859794 0.002214651 7 6 -0.000004287 -0.000019742 -0.000026304 8 6 0.000500711 -0.000836703 -0.000202575 9 1 0.000483744 -0.000440436 -0.000382767 10 6 -0.000158155 0.000140968 0.001199582 11 6 0.000596269 -0.001762599 -0.000710101 12 1 0.000093782 -0.000570332 -0.000150945 13 6 0.000322722 -0.000726249 0.000406384 14 1 -0.000024757 -0.002172228 0.000728391 15 1 0.000025541 -0.000285661 0.000328158 16 1 0.000443003 -0.000165219 -0.000248016 17 6 -0.006638181 0.006280358 -0.003143318 18 1 0.000199824 0.000177993 -0.002633915 19 1 -0.001076780 0.000526772 0.000680828 20 1 -0.010985135 0.007187080 -0.007041713 21 6 -0.000604562 0.002688148 0.002212753 22 1 -0.002718366 0.003173101 0.001976522 23 6 -0.012293259 0.019262766 0.012480675 24 1 -0.004466554 0.003333636 0.001703787 25 1 -0.017649744 0.041982004 0.013218311 26 1 -0.001530393 0.003217703 -0.000838355 27 6 0.000695067 0.000302582 0.001315179 28 1 0.000806902 0.000126616 -0.000037215 29 1 0.000047042 -0.000306559 0.000072858 30 1 0.003477342 0.000698857 0.005527715 31 6 -0.002901740 -0.001979343 -0.001408175 32 6 -0.000029072 0.000278952 0.000767321 33 6 0.001007498 0.001463382 0.000658282 34 1 0.000147284 0.000351121 -0.000415565 35 6 -0.000761733 0.000717488 0.000547973 36 6 -0.000892776 -0.001637578 -0.003456497 37 1 0.000639816 0.000397759 0.000341755 38 6 0.000674550 -0.000753244 -0.007291492 39 6 0.000551959 0.000469877 0.000785682 40 1 -0.000482976 -0.000066308 0.000207756 41 6 -0.000787689 0.000052534 -0.000342489 42 1 0.000226339 -0.000520491 0.002404744 43 1 0.000215029 0.000330074 -0.000364832 44 1 0.000235860 -0.000430580 0.000302314 45 6 -0.000025464 -0.000502002 -0.000784888 46 1 -0.000114506 0.000213583 -0.000087918 47 1 -0.000491857 0.000198052 -0.000090560 48 1 0.000315425 -0.000968978 -0.000803676 49 6 0.001019573 0.001597422 0.000968241 50 1 0.002712802 0.003009534 -0.001266451 51 6 -0.000063894 -0.000199220 -0.000825259 52 1 -0.000130504 -0.000138481 0.000245427 53 1 0.000384836 -0.000272734 0.000431890 54 1 0.000098999 0.000544808 -0.000068692 55 6 -0.000922757 0.000067072 0.000529874 56 1 0.000441247 0.000222486 -0.000238280 57 1 -0.000080060 -0.000312022 0.000001048 58 1 -0.000013751 0.000034717 0.000179798 59 6 0.000037800 -0.000848356 0.001511250 60 6 0.002023153 -0.000744071 -0.002874408 61 6 -0.000562843 -0.000329616 -0.000759684 62 1 -0.000414514 0.000279167 0.000242812 63 6 -0.000497197 -0.000156140 0.000147885 64 6 0.001815701 0.000376230 0.000893956 65 1 0.001644518 -0.001301021 0.000764789 66 6 -0.000478972 0.000815389 0.000707560 67 6 -0.000416631 0.001344806 0.002099978 68 1 0.004102648 0.002494568 0.001061840 69 6 -0.000302687 -0.002523520 0.004324094 70 1 0.001503814 -0.001760842 0.009032447 71 1 -0.000248623 0.000317716 0.000245740 72 1 -0.000176884 -0.000339635 -0.000201702 73 6 0.000280883 0.000441820 -0.000165403 74 1 -0.000050535 0.000152560 -0.000267276 75 1 -0.000007132 0.000215905 0.000046099 76 1 0.000220242 -0.000301949 -0.000239404 77 6 -0.002535504 -0.002151665 -0.003901322 78 1 -0.000098412 0.001868166 0.000854861 79 6 0.003853530 -0.003758590 0.003656409 80 1 0.000547226 -0.000054874 0.000555106 81 1 0.013271438 -0.007918405 0.006048714 82 1 -0.000507722 -0.000408219 -0.000475728 83 6 -0.001281824 0.000654920 -0.000751918 84 1 -0.001319797 -0.000807723 -0.000663219 85 1 0.004007307 -0.000170794 -0.000893845 86 1 0.000157791 -0.000037562 0.000715480 87 6 -0.004610562 -0.000573759 -0.004784461 88 6 -0.004141053 -0.004899222 -0.001260328 89 6 -0.000121786 -0.000227422 0.000382859 90 1 0.000137303 0.000863950 -0.000205011 91 6 -0.000415804 0.000718589 -0.001179237 92 6 -0.001201957 -0.001020147 0.000469143 93 1 -0.001098201 -0.000143167 0.000092574 94 6 0.001773464 -0.000556990 0.001458588 95 6 0.003826589 -0.003798399 -0.000351298 96 1 0.004701449 -0.004190981 -0.001872880 97 6 0.015238016 -0.028504980 -0.013607522 98 1 0.002590573 -0.003572988 0.002855397 99 1 0.013269328 -0.033955466 -0.015124051 100 1 0.002282129 -0.000125054 -0.002598177 101 6 -0.000511295 -0.000424507 0.000129980 102 1 -0.000196037 0.000232997 -0.000478839 103 1 0.000243918 0.000164331 0.000099173 104 1 0.000019498 0.000277853 0.000465185 105 6 -0.002770579 0.001613559 0.000184373 106 1 -0.001152798 -0.000533789 0.000651383 107 6 -0.000171067 0.002937253 -0.003501167 108 1 -0.001123930 0.002512319 -0.007790734 109 1 -0.000485490 -0.000498444 -0.000273682 110 1 0.000732634 0.001204273 0.000168072 111 6 0.000810938 -0.001126505 -0.001106419 112 1 0.000229790 -0.000577645 0.000597489 113 1 -0.000059342 -0.000121047 -0.000121862 114 1 0.001284669 -0.000364585 -0.000876267 115 32 0.001619998 0.004018892 0.000189228 116 1 -0.000304071 0.000413876 0.000034258 117 1 0.000148148 -0.000390940 -0.000289495 118 1 0.000117305 0.000494291 -0.000117822 119 1 -0.000138716 -0.000464939 0.000298785 ------------------------------------------------------------------- Cartesian Forces: Max 0.041982004 RMS 0.004512541 Leave Link 716 at Thu Feb 4 20:16:21 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.528153517 RMS 0.049895226 Search for a local minimum. Step number 4 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49895D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 7.01D-02 DEPred=-2.27D-03 R=-3.09D+01 Trust test=-3.09D+01 RLast= 6.58D-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 -0.91993. Iteration 1 RMS(Cart)= 0.28665033 RMS(Int)= 0.00643649 Iteration 2 RMS(Cart)= 0.03330509 RMS(Int)= 0.00007720 Iteration 3 RMS(Cart)= 0.00028989 RMS(Int)= 0.00000555 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000555 ITry= 1 IFail=0 DXMaxC= 1.30D+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 3.52444 0.07383 -0.00448 0.00000 -0.00448 3.51996 R2 3.52959 -0.00385 -0.01587 0.00000 -0.01587 3.51371 R3 4.57128 0.05634 -0.00893 0.00000 -0.00893 4.56236 R4 3.52281 0.00157 0.00545 0.00000 0.00545 3.52827 R5 3.56997 0.08683 0.00412 0.00000 0.00412 3.57409 R6 4.64958 0.00229 0.00325 0.00000 0.00325 4.65283 R7 2.71731 0.03276 -0.01214 0.00000 -0.01214 2.70517 R8 2.68626 0.04225 -0.00052 0.00000 -0.00052 2.68574 R9 2.64182 -0.01291 0.00111 0.00000 0.00111 2.64293 R10 2.90261 0.01430 -0.00067 0.00000 -0.00067 2.90193 R11 2.05813 -0.00283 -0.00526 0.00000 -0.00526 2.05287 R12 2.63390 -0.03862 0.00004 0.00000 0.00004 2.63394 R13 2.62408 -0.02491 -0.00057 0.00000 -0.00057 2.62351 R14 2.05933 -0.00047 -0.00213 0.00000 -0.00213 2.05720 R15 2.05633 -0.00016 -0.00111 0.00000 -0.00111 2.05522 R16 2.65800 0.01135 -0.00490 0.00000 -0.00490 2.65310 R17 2.88945 -0.07322 -0.00332 0.00000 -0.00332 2.88613 R18 2.07400 0.00036 0.00007 0.00000 0.00007 2.07407 R19 2.91936 -0.00102 -0.00239 0.00000 -0.00239 2.91697 R20 2.91292 0.00819 0.00228 0.00000 0.00228 2.91520 R21 2.06752 0.00181 0.00029 0.00000 0.00029 2.06781 R22 2.07818 -0.00043 -0.00148 0.00000 -0.00148 2.07670 R23 2.07760 -0.00053 -0.00181 0.00000 -0.00181 2.07578 R24 2.07735 -0.00123 -0.00290 0.00000 -0.00290 2.07445 R25 2.07529 -0.00053 -0.00089 0.00000 -0.00089 2.07441 R26 2.07182 -0.01197 0.00019 0.00000 0.00019 2.07201 R27 2.07214 -0.00390 -0.00441 0.00000 -0.00441 2.06773 R28 2.92101 -0.00195 -0.00149 0.00000 -0.00149 2.91952 R29 2.91624 -0.00228 -0.00228 0.00000 -0.00228 2.91396 R30 2.06966 -0.00158 -0.00131 0.00000 -0.00131 2.06835 R31 2.07287 -0.04314 -0.00087 0.00000 -0.00087 2.07200 R32 2.07460 0.00084 -0.00097 0.00000 -0.00097 2.07363 R33 2.07831 -0.00037 -0.00183 0.00000 -0.00183 2.07648 R34 2.07507 0.00030 -0.00150 0.00000 -0.00150 2.07357 R35 2.06377 -0.00644 -0.00287 0.00000 -0.00287 2.06090 R36 2.70739 -0.00140 -0.01186 0.00000 -0.01186 2.69552 R37 2.70374 -0.00796 -0.01281 0.00000 -0.01281 2.69093 R38 2.65375 -0.00115 -0.00598 0.00000 -0.00597 2.64777 R39 2.86684 -0.00096 -0.00151 0.00000 -0.00151 2.86533 R40 2.05341 -0.00013 -0.00070 0.00000 -0.00070 2.05270 R41 2.62983 0.00152 0.00172 0.00000 0.00172 2.63155 R42 2.62751 -0.00075 -0.00060 0.00000 -0.00060 2.62692 R43 2.05868 -0.00051 -0.00220 0.00000 -0.00220 2.05648 R44 2.05801 -0.00054 -0.00241 0.00000 -0.00241 2.05559 R45 2.65036 -0.00091 -0.00220 0.00000 -0.00220 2.64816 R46 2.88650 0.00114 0.00415 0.00000 0.00415 2.89065 R47 2.12183 -0.00022 -0.00122 0.00000 -0.00122 2.12061 R48 2.89917 0.00047 0.00036 0.00000 0.00036 2.89953 R49 2.91511 0.00145 0.00532 0.00000 0.00532 2.92043 R50 2.06354 0.00245 0.00156 0.00000 0.00156 2.06510 R51 2.06992 0.00040 -0.00092 0.00000 -0.00092 2.06900 R52 2.07641 0.00005 0.00050 0.00000 0.00050 2.07691 R53 2.07643 -0.00006 -0.00096 0.00000 -0.00096 2.07547 R54 2.07503 -0.00036 -0.00121 0.00000 -0.00121 2.07381 R55 2.07416 -0.00093 -0.00294 0.00000 -0.00294 2.07122 R56 2.05400 0.00408 0.00090 0.00000 0.00090 2.05490 R57 2.91706 -0.00004 -0.00047 0.00000 -0.00047 2.91659 R58 2.90885 0.00067 0.00119 0.00000 0.00119 2.91005 R59 2.07555 -0.00028 -0.00180 0.00000 -0.00180 2.07374 R60 2.07781 -0.00044 -0.00207 0.00000 -0.00207 2.07573 R61 2.07693 -0.00052 -0.00176 0.00000 -0.00176 2.07517 R62 2.07766 -0.00047 -0.00315 0.00000 -0.00315 2.07451 R63 2.07601 -0.00019 -0.00113 0.00000 -0.00113 2.07488 R64 2.06661 0.00012 0.00322 0.00000 0.00322 2.06983 R65 2.68344 0.01105 0.00185 0.00000 0.00185 2.68529 R66 2.68740 -0.02024 0.00476 0.00000 0.00476 2.69216 R67 2.65435 0.00005 -0.00385 0.00000 -0.00385 2.65051 R68 2.89077 0.01069 0.00044 0.00000 0.00044 2.89121 R69 2.05888 -0.00033 -0.00190 0.00000 -0.00190 2.05699 R70 2.63205 -0.00007 -0.00675 0.00000 -0.00675 2.62530 R71 2.64072 -0.00100 -0.00450 0.00000 -0.00449 2.63623 R72 2.05896 -0.00048 -0.00233 0.00000 -0.00233 2.05662 R73 2.05836 -0.00190 -0.00603 0.00000 -0.00603 2.05234 R74 2.64334 -0.00017 0.00255 0.00000 0.00256 2.64589 R75 2.86905 -0.01905 0.01194 0.00000 0.01194 2.88099 R76 2.06742 -0.00460 -0.00392 0.00000 -0.00392 2.06350 R77 2.90950 -0.00244 -0.00050 0.00000 -0.00050 2.90900 R78 2.91855 -0.00030 -0.00115 0.00000 -0.00115 2.91741 R79 2.06983 -0.00759 -0.00308 0.00000 -0.00308 2.06675 R80 2.07707 -0.00015 -0.00144 0.00000 -0.00144 2.07563 R81 2.07760 -0.00031 -0.00141 0.00000 -0.00141 2.07619 R82 2.07581 0.00006 -0.00148 0.00000 -0.00148 2.07433 R83 2.07746 -0.00014 -0.00143 0.00000 -0.00143 2.07603 R84 2.07560 -0.00042 -0.00204 0.00000 -0.00204 2.07355 R85 2.10965 -0.00178 0.00304 0.00000 0.00304 2.11268 R86 2.91166 -0.00168 0.00001 0.00000 0.00001 2.91167 R87 2.90056 0.00059 -0.00123 0.00000 -0.00123 2.89933 R88 2.07074 0.00048 -0.00052 0.00000 -0.00052 2.07022 R89 2.06904 -0.01493 -0.00276 0.00000 -0.00276 2.06629 R90 2.07976 -0.00073 -0.00486 0.00000 -0.00486 2.07490 R91 2.07920 -0.00134 -0.00571 0.00000 -0.00571 2.07349 R92 2.07207 -0.00381 -0.00209 0.00000 -0.00209 2.06998 R93 2.07520 -0.00053 -0.00278 0.00000 -0.00278 2.07242 R94 2.68937 0.07857 0.00767 0.00000 0.00767 2.69704 R95 2.69963 0.03219 0.00073 0.00000 0.00072 2.70035 R96 2.64701 0.01549 -0.00309 0.00000 -0.00309 2.64392 R97 2.88371 -0.05202 0.00230 0.00000 0.00230 2.88600 R98 2.05939 -0.00079 -0.00407 0.00000 -0.00407 2.05532 R99 2.63070 -0.02527 -0.00384 0.00000 -0.00384 2.62687 R100 2.63180 -0.04375 -0.00531 0.00000 -0.00531 2.62649 R101 2.05947 -0.00051 -0.00228 0.00000 -0.00228 2.05719 R102 2.05835 -0.00068 -0.00321 0.00000 -0.00321 2.05514 R103 2.65707 -0.01885 -0.00448 0.00000 -0.00448 2.65259 R104 2.89026 0.01107 0.00091 0.00000 0.00091 2.89117 R105 2.06683 -0.00558 0.00062 0.00000 0.00062 2.06745 R106 2.91013 0.01131 -0.00201 0.00000 -0.00201 2.90812 R107 2.91196 -0.00014 0.00171 0.00000 0.00171 2.91367 R108 2.07327 -0.00463 -0.00381 0.00000 -0.00381 2.06946 R109 2.07683 -0.02269 -0.00230 0.00000 -0.00230 2.07453 R110 2.07941 0.00099 -0.00347 0.00000 -0.00347 2.07593 R111 2.07702 -0.00028 -0.00220 0.00000 -0.00220 2.07482 R112 2.07694 -0.00001 -0.00136 0.00000 -0.00136 2.07558 R113 2.07304 0.00017 -0.00009 0.00000 -0.00009 2.07296 R114 2.06242 0.00024 -0.00062 0.00000 -0.00062 2.06180 R115 2.91921 0.00061 -0.00280 0.00000 -0.00280 2.91641 R116 2.91327 0.00102 0.00131 0.00000 0.00131 2.91458 R117 2.06851 -0.00671 -0.00481 0.00000 -0.00481 2.06371 R118 2.07649 -0.00028 -0.00145 0.00000 -0.00145 2.07504 R119 2.07726 -0.00068 -0.00118 0.00000 -0.00118 2.07608 R120 2.07664 0.00033 -0.00237 0.00000 -0.00237 2.07427 R121 2.07658 -0.00003 -0.00120 0.00000 -0.00120 2.07538 R122 2.07440 -0.00123 -0.00174 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0.00653 -1.09971 D306 1.03978 0.00576 0.00700 0.00000 0.00700 1.04679 D307 -1.04321 0.00593 0.00925 0.00000 0.00925 -1.03396 D308 -3.12722 0.00537 0.00465 0.00000 0.00465 -3.12258 Item Value Threshold Converged? Maximum Force 0.528154 0.000015 NO RMS Force 0.049895 0.000010 NO Maximum Displacement 1.304475 0.000060 NO RMS Displacement 0.312478 0.000040 NO Predicted change in Energy=-4.103863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 20:16:26 2016, MaxMem= 2147483648 cpu: 35.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.10D-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 -2.162846 -0.211725 0.967892 2 15 0 1.488388 -0.244619 -0.502351 3 6 0 -2.540729 -1.223520 -0.549691 4 6 0 -3.082285 -2.524122 -0.295942 5 6 0 -3.609073 -3.261717 -1.361058 6 1 0 -4.037685 -4.242264 -1.174139 7 6 0 -3.599591 -2.762092 -2.662220 8 6 0 -3.004074 -1.533919 -2.915857 9 1 0 -2.966093 -1.160130 -3.936475 10 6 0 -2.443531 -0.757821 -1.888936 11 6 0 -3.132240 -3.142304 1.108885 12 1 0 -2.294891 -2.734587 1.689602 13 6 0 -4.433075 -2.750575 1.841722 14 1 0 -4.476267 -1.670068 2.009050 15 1 0 -4.485900 -3.253493 2.817403 16 1 0 -5.305939 -3.054156 1.247957 17 6 0 -2.979949 -4.677363 1.122768 18 1 0 -3.881619 -5.176099 0.744210 19 1 0 -2.829707 -5.014809 2.156483 20 1 0 -2.127292 -5.012016 0.520096 21 6 0 -1.744691 0.532148 -2.313402 22 1 0 -1.237352 0.951675 -1.439409 23 6 0 -0.678511 0.248928 -3.395019 24 1 0 0.072647 -0.462760 -3.038311 25 1 0 -0.173005 1.184034 -3.663833 26 1 0 -1.140859 -0.149005 -4.307152 27 6 0 -2.731748 1.581407 -2.863433 28 1 0 -3.242002 1.187428 -3.753285 29 1 0 -2.185316 2.486271 -3.157831 30 1 0 -3.485334 1.859673 -2.125836 31 6 0 -2.808891 1.505540 0.666377 32 6 0 -2.046300 2.676136 0.954139 33 6 0 -2.575955 3.934286 0.638352 34 1 0 -1.981883 4.823515 0.828810 35 6 0 -3.862581 4.071494 0.123595 36 6 0 -4.651835 2.937786 -0.031887 37 1 0 -5.678392 3.039417 -0.376999 38 6 0 -4.160237 1.654584 0.242868 39 6 0 -0.745379 2.627259 1.731499 40 1 0 -0.141296 1.782609 1.306130 41 6 0 0.166097 3.857325 1.629364 42 1 0 0.305465 4.174615 0.592965 43 1 0 1.147995 3.614893 2.048694 44 1 0 -0.257310 4.693404 2.203489 45 6 0 -1.029525 2.317432 3.218647 46 1 0 -1.593301 3.154843 3.651245 47 1 0 -0.089706 2.199844 3.772931 48 1 0 -1.625440 1.405886 3.342262 49 6 0 -5.158157 0.500168 0.136293 50 1 0 -4.637001 -0.442562 0.284980 51 6 0 -6.197432 0.623426 1.270652 52 1 0 -5.703080 0.648123 2.250062 53 1 0 -6.884741 -0.233050 1.245991 54 1 0 -6.785828 1.544033 1.160356 55 6 0 -5.846597 0.403487 -1.237785 56 1 0 -6.422161 1.310032 -1.465885 57 1 0 -6.541498 -0.446600 -1.242367 58 1 0 -5.108411 0.249791 -2.032238 59 6 0 2.720994 -1.642676 -0.392358 60 6 0 3.996295 -1.471455 -0.995275 61 6 0 4.967533 -2.470668 -0.835516 62 1 0 5.952714 -2.318929 -1.272834 63 6 0 4.693032 -3.645269 -0.146329 64 6 0 3.401440 -3.868312 0.331329 65 1 0 3.171900 -4.821063 0.799389 66 6 0 2.399824 -2.899196 0.197203 67 6 0 4.351067 -0.293637 -1.905034 68 1 0 3.467095 0.338320 -2.012725 69 6 0 5.487864 0.581439 -1.346802 70 1 0 5.205289 1.039050 -0.394504 71 1 0 5.728581 1.383298 -2.057793 72 1 0 6.395184 -0.018294 -1.191337 73 6 0 4.697703 -0.795550 -3.323245 74 1 0 5.608295 -1.408489 -3.316070 75 1 0 4.868569 0.060505 -3.990231 76 1 0 3.880390 -1.402236 -3.733063 77 6 0 0.958654 -3.271788 0.526552 78 1 0 0.470651 -2.385173 1.001580 79 6 0 0.199599 -3.565447 -0.781742 80 1 0 0.246201 -2.719538 -1.476301 81 1 0 -0.854502 -3.781149 -0.586965 82 1 0 0.658082 -4.437093 -1.267137 83 6 0 0.771023 -4.409764 1.538358 84 1 0 1.087767 -5.369761 1.111714 85 1 0 -0.289752 -4.497731 1.796984 86 1 0 1.347162 -4.229257 2.453884 87 6 0 2.480620 1.240016 0.120909 88 6 0 2.443843 2.415011 -0.688389 89 6 0 3.105797 3.572922 -0.265850 90 1 0 3.066024 4.460817 -0.892749 91 6 0 3.814190 3.605379 0.929743 92 6 0 3.875218 2.457673 1.711288 93 1 0 4.449912 2.472036 2.634462 94 6 0 3.231976 1.267798 1.336076 95 6 0 1.748322 2.471961 -2.046834 96 1 0 1.436957 1.453419 -2.296967 97 6 0 0.478750 3.340546 -2.002193 98 1 0 -0.249359 2.954195 -1.281184 99 1 0 0.000115 3.361194 -2.989932 100 1 0 0.725332 4.374182 -1.723671 101 6 0 2.696041 2.943419 -3.167925 102 1 0 2.992160 3.991888 -3.031860 103 1 0 2.190536 2.860233 -4.139479 104 1 0 3.606644 2.332375 -3.195330 105 6 0 3.454629 0.069749 2.261186 106 1 0 2.856701 -0.771242 1.906753 107 6 0 4.929151 -0.384121 2.221799 108 1 0 5.228510 -0.651491 1.206167 109 1 0 5.064903 -1.263134 2.865734 110 1 0 5.588665 0.415601 2.585720 111 6 0 3.032426 0.360487 3.715834 112 1 0 3.648017 1.152574 4.161367 113 1 0 3.159209 -0.545330 4.323747 114 1 0 1.980472 0.666516 3.768014 115 32 0 0.171568 -0.300585 1.577347 116 1 0 4.321936 4.514747 1.246499 117 1 0 -4.036422 -3.339834 -3.474927 118 1 0 -4.256077 5.057625 -0.115099 119 1 0 5.463787 -4.402376 -0.015330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759430 0.0495469 0.0414768 Leave Link 202 at Thu Feb 4 20:16:26 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9413.0707809985 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3443184545 Hartrees. Nuclear repulsion after empirical dispersion term = 9412.7264625440 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 20:16:27 2016, MaxMem= 2147483648 cpu: 3.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.60D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5746780518 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 20:38:32 2016, MaxMem= 2147483648 cpu: 10562.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 20:38:33 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000110 -0.000548 -0.003086 Ang= -0.36 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 -0.002484 0.006521 0.035929 Ang= -4.19 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 8.01D-02 Max alpha theta= 5.670 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Feb 4 20:39:00 2016, MaxMem= 2147483648 cpu: 213.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00880078811 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00880078811 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-05 BMatP= 8.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 393.980 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.38D-03 OVMax= 1.60D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 E= -4630.00889634697 Delta-E= -0.000095558858 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00889634697 IErMin= 2 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 8.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-01 0.916D+00 Coeff: 0.841D-01 0.916D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=8.02D-04 DE=-9.56D-05 OVMax= 9.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00876788485 Delta-E= 0.000128462121 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00876788485 IErMin= 1 ErrMin= 5.19D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=8.02D-04 DE= 1.28D-04 OVMax= 2.24D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.19D-06 CP: 1.00D+00 E= -4630.00872935657 Delta-E= 0.000038528278 Rises=F Damp=F DIIS: error= 9.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00876788485 IErMin= 1 ErrMin= 5.19D-05 ErrMax= 9.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D+00 0.327D+00 Coeff: 0.673D+00 0.327D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=6.14D-04 DE= 3.85D-05 OVMax= 2.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 1.00D+00 7.03D-01 E= -4630.00877725716 Delta-E= -0.000047900594 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00877725716 IErMin= 3 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D+00 0.236D+00 0.332D+00 Coeff: 0.432D+00 0.236D+00 0.332D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.49D-04 DE=-4.79D-05 OVMax= 6.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.28D-07 CP: 1.00D+00 7.35D-01 8.30D-01 E= -4630.00878012939 Delta-E= -0.000002872224 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00878012939 IErMin= 4 ErrMin= 7.21D-06 ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+00 0.776D-01 0.198D+00 0.598D+00 Coeff: 0.126D+00 0.776D-01 0.198D+00 0.598D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=4.92D-05 DE=-2.87D-06 OVMax= 2.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 7.42D-01 8.65D-01 7.56D-01 E= -4630.00878018416 Delta-E= -0.000000054766 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00878018416 IErMin= 5 ErrMin= 5.97D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-02 0.117D-01 0.903D-01 0.492D+00 0.398D+00 Coeff: 0.751D-02 0.117D-01 0.903D-01 0.492D+00 0.398D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.79D-05 DE=-5.48D-08 OVMax= 1.06D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 7.46D-01 8.64D-01 8.38D-01 4.44D-01 E= -4630.00878027322 Delta-E= -0.000000089069 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00878027322 IErMin= 6 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 9.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.156D-02 0.497D-01 0.315D+00 0.301D+00 0.338D+00 Coeff: -0.588D-02 0.156D-02 0.497D-01 0.315D+00 0.301D+00 0.338D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=1.11D-05 DE=-8.91D-08 OVMax= 3.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.09D-08 CP: 1.00D+00 7.46D-01 8.68D-01 8.34D-01 5.39D-01 CP: 5.44D-01 E= -4630.00878028606 Delta-E= -0.000000012835 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00878028606 IErMin= 7 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02-0.169D-03 0.240D-01 0.158D+00 0.158D+00 0.221D+00 Coeff-Com: 0.443D+00 Coeff: -0.455D-02-0.169D-03 0.240D-01 0.158D+00 0.158D+00 0.221D+00 Coeff: 0.443D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.04D-06 DE=-1.28D-08 OVMax= 9.86D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 7.46D-01 8.68D-01 8.36D-01 5.17D-01 CP: 5.71D-01 8.15D-01 E= -4630.00878028684 Delta-E= -0.000000000777 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00878028684 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02-0.230D-03 0.117D-01 0.772D-01 0.783D-01 0.118D+00 Coeff-Com: 0.309D+00 0.409D+00 Coeff: -0.243D-02-0.230D-03 0.117D-01 0.772D-01 0.783D-01 0.118D+00 Coeff: 0.309D+00 0.409D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=1.24D-06 DE=-7.77D-10 OVMax= 4.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 7.46D-01 8.69D-01 8.35D-01 5.20D-01 CP: 5.71D-01 8.53D-01 7.01D-01 E= -4630.00878028730 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4630.00878028730 IErMin= 9 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 7.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-03-0.133D-03 0.302D-02 0.198D-01 0.208D-01 0.355D-01 Coeff-Com: 0.134D+00 0.333D+00 0.455D+00 Coeff: -0.720D-03-0.133D-03 0.302D-02 0.198D-01 0.208D-01 0.355D-01 Coeff: 0.134D+00 0.333D+00 0.455D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=3.38D-07 DE=-4.62D-10 OVMax= 1.27D-06 SCF Done: E(RB97D) = -4630.00878029 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0026 KE= 4.617981313568D+03 PE=-2.975813473596D+04 EE= 1.109741817956D+04 Leave Link 502 at Thu Feb 4 21:07:29 2016, MaxMem= 2147483648 cpu: 13551.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 21:07:33 2016, MaxMem= 2147483648 cpu: 30.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 21:07:33 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 21:13:13 2016, MaxMem= 2147483648 cpu: 2707.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 6.53361948D-02 1.26682406D-01 5.11691591D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001053346 0.000101350 0.000405952 2 15 -0.000661476 0.000626359 -0.000330014 3 6 0.000612093 0.000127283 0.000125835 4 6 0.000683472 -0.000201692 -0.000097155 5 6 -0.000048873 -0.000167676 -0.000341246 6 1 -0.000125227 0.000515127 -0.000201938 7 6 -0.000172751 0.000015083 0.000049802 8 6 -0.000158992 0.000343845 0.000076504 9 1 0.000014500 0.000074861 0.000187081 10 6 -0.000316712 -0.000781549 -0.000377655 11 6 -0.000836139 0.000377756 0.000175716 12 1 0.000010062 -0.000096555 0.000031719 13 6 0.000308000 0.000282379 -0.000189550 14 1 -0.000261304 -0.000250377 -0.000041894 15 1 0.000022279 0.000033730 -0.000171477 16 1 -0.000143469 0.000073128 0.000136827 17 6 -0.000075661 -0.000030113 0.000419624 18 1 -0.000268009 0.000021379 0.000202210 19 1 -0.000034102 0.000010160 -0.000109840 20 1 -0.000492234 0.000263259 -0.000374084 21 6 0.000078505 0.000085669 0.000442255 22 1 0.000189955 -0.000002848 -0.000432784 23 6 -0.000005872 -0.000058823 0.000168894 24 1 0.000143742 0.000150476 -0.000182999 25 1 -0.000178908 0.000162116 0.000077372 26 1 -0.000055979 -0.000001899 0.000122579 27 6 0.000108477 0.000156562 -0.000021008 28 1 -0.000081895 0.000066914 0.000206168 29 1 0.000134433 -0.000156478 0.000017824 30 1 0.000053311 -0.000192423 0.000237332 31 6 -0.000389444 0.001204189 -0.000725682 32 6 0.000512431 -0.000508142 -0.000704845 33 6 -0.000382232 -0.000729702 0.000172235 34 1 -0.000010001 -0.000153231 0.000114315 35 6 0.000188942 -0.000033476 -0.000123214 36 6 0.000020795 0.000064431 -0.000173563 37 1 -0.000307463 -0.000082631 0.000016931 38 6 -0.000564672 0.000882416 0.000963924 39 6 0.000257861 -0.000530366 -0.000217459 40 1 0.000054738 0.000131379 0.000119949 41 6 -0.000079088 0.000156809 0.000145363 42 1 0.000117811 0.000098268 0.000114512 43 1 0.000214733 -0.000056755 -0.000098443 44 1 0.000078785 -0.000018975 0.000111950 45 6 0.000017377 -0.000153532 0.000330352 46 1 -0.000009255 -0.000138592 -0.000037596 47 1 0.000150025 -0.000050915 -0.000029604 48 1 -0.000183743 0.000305228 0.000237097 49 6 -0.000420167 -0.001388642 -0.000436818 50 1 0.000163607 0.000267824 -0.000388448 51 6 0.000033211 0.000312114 0.000585033 52 1 0.000079145 0.000002084 -0.000223037 53 1 -0.000251614 0.000133393 -0.000083123 54 1 -0.000169595 -0.000139760 -0.000099545 55 6 0.000745177 0.000165307 0.000349559 56 1 -0.000218154 -0.000345228 -0.000019323 57 1 0.000014922 0.000195613 -0.000052866 58 1 -0.000386963 0.000100776 -0.000303562 59 6 0.000548511 -0.000726947 0.000391835 60 6 -0.000121157 0.000043236 0.000565896 61 6 0.000020618 -0.000297053 -0.000003482 62 1 0.000176764 -0.000094252 0.000196944 63 6 0.000297650 0.000195111 -0.000093193 64 6 -0.000307549 0.000103805 0.000016532 65 1 -0.000695581 0.000396337 -0.000478625 66 6 -0.000646007 -0.000052245 -0.000103271 67 6 0.000263820 -0.000197893 -0.000372244 68 1 -0.000043453 -0.000246538 0.000220656 69 6 -0.000145371 0.000205251 0.000269007 70 1 0.000017539 -0.000038346 -0.000176913 71 1 0.000039804 -0.000162279 0.000073448 72 1 0.000192496 0.000027533 0.000080227 73 6 -0.000218090 0.000129830 -0.000192297 74 1 0.000177331 0.000113604 0.000044205 75 1 0.000041510 -0.000152349 0.000098818 76 1 -0.000168993 0.000155801 0.000100589 77 6 0.000002371 -0.000979419 -0.000205104 78 1 0.000209149 0.000016306 0.000879547 79 6 -0.000239738 -0.000036956 -0.000071707 80 1 0.000480214 -0.000320823 -0.000285672 81 1 0.000273610 -0.000164344 0.000329456 82 1 0.000172644 0.000445102 0.000401441 83 6 0.000336023 -0.000305036 -0.000210491 84 1 0.000323940 0.000529611 0.000320486 85 1 0.000063147 -0.000077610 -0.000158792 86 1 0.000163713 -0.000068006 -0.000298124 87 6 0.000391630 -0.000501303 -0.000460058 88 6 -0.000101102 0.000842218 0.000667482 89 6 -0.000333190 -0.000128734 -0.000198454 90 1 0.000043939 -0.000392205 0.000362448 91 6 0.000029189 -0.000395414 -0.000098410 92 6 0.000345936 0.000115334 -0.000164877 93 1 0.000278202 0.000099456 -0.000372374 94 6 -0.001346982 0.000506272 -0.000265761 95 6 -0.000437073 0.001112293 -0.000323731 96 1 0.000129234 -0.000249712 -0.000109497 97 6 0.000455677 -0.000376009 0.000326470 98 1 -0.000168980 0.000083279 -0.000479968 99 1 -0.000194148 -0.000052214 0.000096666 100 1 0.000089942 -0.000384177 -0.000177413 101 6 0.000044302 0.000055523 -0.000411163 102 1 0.000094078 -0.000273963 0.000025823 103 1 -0.000120800 0.000030980 0.000128404 104 1 0.000015105 0.000073701 -0.000081998 105 6 0.000129362 -0.000287614 0.000250594 106 1 0.000131158 0.000257156 0.000079175 107 6 -0.000207938 -0.000077706 -0.000561359 108 1 0.000357687 0.000222506 0.000413924 109 1 0.000002624 0.000133720 -0.000098787 110 1 0.000085613 -0.000069189 -0.000040995 111 6 -0.000209464 -0.000041710 0.000324878 112 1 0.000320149 -0.000286591 -0.000001338 113 1 -0.000173059 0.000157864 -0.000098619 114 1 -0.000167764 0.000055585 -0.000033286 115 32 0.000398187 0.000141381 0.000184417 116 1 0.000150315 -0.000221953 -0.000093409 117 1 -0.000071789 0.000194539 0.000171474 118 1 -0.000129482 -0.000243467 0.000001313 119 1 0.000182786 0.000221838 -0.000056886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388642 RMS 0.000319663 Leave Link 716 at Thu Feb 4 21:13:13 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.006129078 RMS 0.000633328 Search for a local minimum. Step number 5 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63333D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00233 0.00237 0.00247 Eigenvalues --- 0.00253 0.00275 0.00285 0.00300 0.00312 Eigenvalues --- 0.00314 0.00369 0.00370 0.00381 0.00402 Eigenvalues --- 0.00405 0.00427 0.00549 0.00961 0.01190 Eigenvalues --- 0.01233 0.01271 0.01291 0.01298 0.01309 Eigenvalues --- 0.01315 0.01351 0.01370 0.01376 0.01405 Eigenvalues --- 0.01705 0.01794 0.01815 0.01831 0.01904 Eigenvalues --- 0.02008 0.02012 0.02020 0.02118 0.02124 Eigenvalues --- 0.02129 0.02130 0.02138 0.02140 0.02141 Eigenvalues --- 0.02161 0.02171 0.02175 0.02176 0.02186 Eigenvalues --- 0.02202 0.02206 0.02210 0.02225 0.03065 Eigenvalues --- 0.03351 0.03464 0.03508 0.03573 0.03653 Eigenvalues --- 0.03663 0.03759 0.03888 0.04731 0.04840 Eigenvalues --- 0.04846 0.04852 0.04871 0.04897 0.04940 Eigenvalues --- 0.04994 0.05042 0.05269 0.05367 0.05372 Eigenvalues --- 0.05374 0.05376 0.05377 0.05386 0.05387 Eigenvalues --- 0.05394 0.05411 0.05436 0.05438 0.05442 Eigenvalues --- 0.05447 0.05447 0.05467 0.05490 0.05495 Eigenvalues --- 0.05524 0.05556 0.05562 0.05564 0.05567 Eigenvalues --- 0.05571 0.05573 0.05584 0.05590 0.05593 Eigenvalues --- 0.05597 0.05599 0.05606 0.05607 0.05611 Eigenvalues --- 0.05629 0.05637 0.05643 0.05668 0.05700 Eigenvalues --- 0.05724 0.06200 0.07542 0.08057 0.09659 Eigenvalues --- 0.10465 0.14446 0.15764 0.15984 0.15984 Eigenvalues --- 0.15993 0.15996 0.15998 0.15998 0.15999 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 0.16000 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 --- 0.16024 0.16106 0.16283 0.16559 0.16748 Eigenvalues --- 0.16772 0.16804 0.16864 0.16991 0.17495 Eigenvalues --- 0.18163 0.18194 0.18267 0.18373 0.18424 Eigenvalues --- 0.18483 0.18741 0.18898 0.18997 0.20076 Eigenvalues --- 0.20842 0.21150 0.21506 0.21812 0.22060 Eigenvalues --- 0.22073 0.22077 0.22091 0.22418 0.23285 Eigenvalues --- 0.23397 0.23424 0.23434 0.23828 0.24690 Eigenvalues --- 0.24707 0.24804 0.24805 0.24818 0.24885 Eigenvalues --- 0.24907 0.24917 0.24934 0.24957 0.24971 Eigenvalues --- 0.24977 0.24991 0.24996 0.27997 0.28091 Eigenvalues --- 0.28186 0.28207 0.28223 0.28235 0.28246 Eigenvalues --- 0.28306 0.28345 0.28351 0.28449 0.28518 Eigenvalues --- 0.28576 0.28609 0.28907 0.28974 0.29022 Eigenvalues --- 0.29409 0.29422 0.29425 0.29553 0.29632 Eigenvalues --- 0.29714 0.30733 0.31348 0.31737 0.33521 Eigenvalues --- 0.33784 0.33810 0.33825 0.33839 0.33844 Eigenvalues --- 0.33848 0.33864 0.33867 0.33870 0.33873 Eigenvalues --- 0.33877 0.33882 0.33888 0.33902 0.33907 Eigenvalues --- 0.33914 0.33925 0.33936 0.33939 0.33942 Eigenvalues --- 0.33947 0.33948 0.33954 0.33954 0.33974 Eigenvalues --- 0.33980 0.33986 0.33988 0.33995 0.34005 Eigenvalues --- 0.34020 0.34033 0.34048 0.34064 0.34069 Eigenvalues --- 0.34126 0.34154 0.34179 0.34187 0.34238 Eigenvalues --- 0.34261 0.34300 0.34317 0.34336 0.34337 Eigenvalues --- 0.34396 0.34418 0.34475 0.34564 0.34606 Eigenvalues --- 0.34694 0.34746 0.34950 0.34986 0.34994 Eigenvalues --- 0.35013 0.35027 0.35068 0.35094 0.35097 Eigenvalues --- 0.35102 0.35117 0.35230 0.35255 0.35294 Eigenvalues --- 0.38293 0.39075 0.39189 0.39626 0.39945 Eigenvalues --- 0.40274 0.40375 0.40442 0.42947 0.43091 Eigenvalues --- 0.43210 0.43235 0.45113 0.45383 0.45424 Eigenvalues --- 0.45449 0.45458 0.45578 0.45599 0.45788 Eigenvalues --- 0.46842 0.46891 0.47023 0.47097 0.96043 Eigenvalues --- 2.28872 RFO step: Lambda=-4.22221614D-03 EMin= 1.11861157D-03 Quartic linear search produced a step of -0.32710. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.10410082 RMS(Int)= 0.00101259 Iteration 2 RMS(Cart)= 0.00293327 RMS(Int)= 0.00001859 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00001857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001857 ITry= 1 IFail=0 DXMaxC= 4.40D-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 3.51996 0.00101 -0.00013 0.00304 0.00291 3.52287 R2 3.51371 0.00074 -0.00045 0.01041 0.00996 3.52367 R3 4.56236 0.00079 -0.00025 0.00520 0.00494 4.56730 R4 3.52827 -0.00016 0.00016 -0.00344 -0.00328 3.52498 R5 3.57409 0.00026 0.00012 -0.00275 -0.00264 3.57145 R6 4.65283 -0.00019 0.00009 -0.00239 -0.00230 4.65053 R7 2.70517 0.00157 -0.00035 0.00800 0.00765 2.71283 R8 2.68574 0.00092 -0.00001 0.00047 0.00046 2.68620 R9 2.64293 -0.00017 0.00003 -0.00077 -0.00074 2.64219 R10 2.90193 0.00027 -0.00002 0.00047 0.00045 2.90238 R11 2.05287 0.00055 -0.00015 0.00356 0.00341 2.05628 R12 2.63394 -0.00024 0.00000 -0.00003 -0.00003 2.63391 R13 2.62351 0.00000 -0.00002 0.00044 0.00042 2.62393 R14 2.05720 0.00026 -0.00006 0.00146 0.00140 2.05859 R15 2.05522 0.00015 -0.00003 0.00076 0.00073 2.05595 R16 2.65310 0.00085 -0.00014 0.00338 0.00325 2.65635 R17 2.88613 0.00018 -0.00009 0.00229 0.00219 2.88832 R18 2.07407 0.00003 0.00000 -0.00003 -0.00003 2.07404 R19 2.91697 0.00015 -0.00007 0.00159 0.00152 2.91849 R20 2.91520 0.00018 0.00006 -0.00147 -0.00141 2.91379 R21 2.06781 0.00026 0.00001 -0.00006 -0.00006 2.06776 R22 2.07670 0.00017 -0.00004 0.00101 0.00097 2.07767 R23 2.07578 0.00021 -0.00005 0.00124 0.00119 2.07697 R24 2.07445 0.00030 -0.00008 0.00196 0.00188 2.07632 R25 2.07441 0.00010 -0.00003 0.00060 0.00058 2.07498 R26 2.07201 -0.00051 0.00001 -0.00030 -0.00029 2.07172 R27 2.06773 0.00043 -0.00013 0.00300 0.00288 2.07060 R28 2.91952 0.00011 -0.00004 0.00101 0.00096 2.92048 R29 2.91396 0.00011 -0.00006 0.00149 0.00142 2.91538 R30 2.06835 0.00026 -0.00004 0.00095 0.00092 2.06926 R31 2.07200 -0.00020 -0.00002 0.00050 0.00047 2.07248 R32 2.07363 0.00012 -0.00003 0.00067 0.00064 2.07427 R33 2.07648 0.00023 -0.00005 0.00126 0.00121 2.07769 R34 2.07357 0.00020 -0.00004 0.00108 0.00104 2.07461 R35 2.06090 -0.00015 -0.00008 0.00172 0.00164 2.06254 R36 2.69552 0.00171 -0.00034 0.00815 0.00782 2.70334 R37 2.69093 0.00118 -0.00036 0.00851 0.00816 2.69909 R38 2.64777 0.00102 -0.00017 0.00413 0.00395 2.65172 R39 2.86533 0.00017 -0.00004 0.00114 0.00110 2.86643 R40 2.05270 0.00010 -0.00002 0.00049 0.00047 2.05317 R41 2.63155 -0.00001 0.00005 -0.00107 -0.00104 2.63051 R42 2.62692 0.00024 -0.00002 0.00046 0.00044 2.62736 R43 2.05648 0.00027 -0.00006 0.00150 0.00144 2.05792 R44 2.05559 0.00030 -0.00007 0.00165 0.00159 2.05718 R45 2.64816 0.00028 -0.00006 0.00148 0.00142 2.64958 R46 2.89065 -0.00030 0.00012 -0.00274 -0.00262 2.88803 R47 2.12061 0.00017 -0.00003 0.00086 0.00082 2.12143 R48 2.89953 0.00007 0.00001 -0.00016 -0.00015 2.89939 R49 2.92043 -0.00049 0.00015 -0.00361 -0.00346 2.91697 R50 2.06510 0.00010 0.00004 -0.00104 -0.00100 2.06410 R51 2.06900 0.00022 -0.00003 0.00068 0.00065 2.06965 R52 2.07691 -0.00007 0.00001 -0.00035 -0.00033 2.07658 R53 2.07547 0.00013 -0.00003 0.00066 0.00063 2.07610 R54 2.07381 0.00014 -0.00003 0.00083 0.00079 2.07460 R55 2.07122 0.00033 -0.00008 0.00200 0.00192 2.07314 R56 2.05490 0.00036 0.00003 -0.00040 -0.00038 2.05452 R57 2.91659 0.00005 -0.00001 0.00032 0.00031 2.91690 R58 2.91005 -0.00008 0.00003 -0.00080 -0.00076 2.90929 R59 2.07374 0.00023 -0.00005 0.00124 0.00119 2.07493 R60 2.07573 0.00026 -0.00006 0.00142 0.00137 2.07710 R61 2.07517 0.00020 -0.00005 0.00120 0.00115 2.07632 R62 2.07451 0.00040 -0.00009 0.00216 0.00207 2.07658 R63 2.07488 0.00014 -0.00003 0.00078 0.00075 2.07562 R64 2.06983 -0.00047 0.00009 -0.00224 -0.00215 2.06768 R65 2.68529 0.00038 0.00005 -0.00104 -0.00098 2.68431 R66 2.69216 -0.00118 0.00014 -0.00325 -0.00312 2.68905 R67 2.65051 0.00056 -0.00011 0.00262 0.00252 2.65302 R68 2.89121 0.00025 0.00001 -0.00013 -0.00012 2.89109 R69 2.05699 0.00025 -0.00005 0.00130 0.00125 2.05823 R70 2.62530 0.00098 -0.00019 0.00460 0.00440 2.62971 R71 2.63623 0.00058 -0.00013 0.00304 0.00291 2.63914 R72 2.05662 0.00029 -0.00007 0.00160 0.00153 2.05815 R73 2.05234 0.00070 -0.00017 0.00411 0.00394 2.05627 R74 2.64589 -0.00037 0.00007 -0.00175 -0.00168 2.64421 R75 2.88099 -0.00207 0.00034 -0.00834 -0.00800 2.87299 R76 2.06350 0.00020 -0.00011 0.00257 0.00246 2.06596 R77 2.90900 -0.00003 -0.00001 0.00030 0.00029 2.90929 R78 2.91741 0.00009 -0.00003 0.00077 0.00074 2.91815 R79 2.06675 0.00017 -0.00009 0.00201 0.00192 2.06867 R80 2.07563 0.00017 -0.00004 0.00098 0.00094 2.07657 R81 2.07619 0.00016 -0.00004 0.00096 0.00092 2.07711 R82 2.07433 0.00021 -0.00004 0.00102 0.00098 2.07532 R83 2.07603 0.00018 -0.00004 0.00098 0.00094 2.07697 R84 2.07355 0.00025 -0.00006 0.00140 0.00134 2.07490 R85 2.11268 -0.00048 0.00009 -0.00209 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1.01088 0.00001 0.00005 -0.00026 -0.00020 1.01068 D215 -1.08483 0.00001 0.00005 -0.00018 -0.00013 -1.08496 D216 1.06212 0.00006 0.00018 -0.00289 -0.00271 1.05940 D217 -1.02485 0.00008 0.00015 -0.00223 -0.00208 -1.02693 D218 -3.12057 0.00007 0.00015 -0.00215 -0.00201 -3.12257 D219 -0.98142 0.00007 -0.00011 0.00175 0.00163 -0.97979 D220 -3.08505 0.00016 -0.00018 0.00347 0.00328 -3.08177 D221 1.10494 -0.00015 0.00009 -0.00290 -0.00283 1.10211 D222 1.05915 -0.00024 0.00009 -0.00293 -0.00283 1.05632 D223 -1.04448 -0.00015 0.00001 -0.00121 -0.00118 -1.04566 D224 -3.13767 -0.00047 0.00028 -0.00758 -0.00729 3.13822 D225 3.04687 0.00047 -0.00047 0.01057 0.01009 3.05697 D226 0.94324 0.00056 -0.00055 0.01228 0.01174 0.95499 D227 -1.14995 0.00024 -0.00028 0.00592 0.00563 -1.14431 D228 -1.20516 0.00035 -0.00031 0.00657 0.00626 -1.19891 D229 3.00959 0.00023 -0.00020 0.00415 0.00394 3.01353 D230 0.90539 0.00028 -0.00024 0.00478 0.00453 0.90993 D231 2.99935 0.00012 -0.00029 0.00527 0.00500 3.00435 D232 0.93093 0.00001 -0.00019 0.00284 0.00268 0.93361 D233 -1.17327 0.00005 -0.00022 0.00347 0.00328 -1.17000 D234 0.98416 -0.00031 -0.00009 0.00013 0.00002 0.98418 D235 -1.08427 -0.00043 0.00002 -0.00230 -0.00230 -1.08657 D236 3.09471 -0.00038 -0.00002 -0.00167 -0.00170 3.09301 D237 3.09421 -0.00003 0.00063 -0.01234 -0.01162 3.08259 D238 -0.08702 0.00028 -0.00031 0.00690 0.00661 -0.08041 D239 -0.03030 0.00030 -0.00002 0.00262 0.00260 -0.02770 D240 3.07166 0.00061 -0.00097 0.02186 0.02083 3.09249 D241 -3.09151 0.00004 -0.00062 0.01323 0.01268 -3.07883 D242 0.09920 0.00000 -0.00168 0.03093 0.02932 0.12853 D243 0.03146 -0.00028 0.00010 -0.00331 -0.00322 0.02823 D244 -3.06102 -0.00032 -0.00095 0.01439 0.01342 -3.04760 D245 -3.13881 -0.00004 -0.00013 0.00193 0.00182 -3.13699 D246 0.00867 -0.00012 -0.00006 -0.00028 -0.00031 0.00835 D247 0.04001 -0.00035 0.00074 -0.01587 -0.01516 0.02485 D248 -3.09570 -0.00043 0.00081 -0.01808 -0.01730 -3.11300 D249 -0.12823 0.00005 -0.00050 0.00733 0.00684 -0.12139 D250 1.92083 0.00022 -0.00065 0.01125 0.01061 1.93144 D251 -2.17668 0.00003 -0.00046 0.00620 0.00574 -2.17093 D252 2.97481 0.00036 -0.00141 0.02592 0.02451 2.99932 D253 -1.25932 0.00052 -0.00156 0.02984 0.02828 -1.23104 D254 0.92636 0.00034 -0.00137 0.02479 0.02341 0.94977 D255 0.01198 -0.00008 0.00007 -0.00150 -0.00145 0.01053 D256 -3.13866 0.00002 0.00013 -0.00196 -0.00184 -3.14050 D257 -3.12369 -0.00016 0.00014 -0.00373 -0.00360 -3.12729 D258 0.00885 -0.00006 0.00020 -0.00419 -0.00399 0.00487 D259 3.11418 0.00010 0.00037 -0.00622 -0.00583 3.10835 D260 -0.01056 0.00009 0.00001 0.00080 0.00081 -0.00975 D261 -0.01837 0.00000 0.00031 -0.00576 -0.00545 -0.02382 D262 3.14008 -0.00001 -0.00005 0.00126 0.00119 3.14127 D263 -0.01141 0.00010 -0.00010 0.00169 0.00160 -0.00981 D264 3.08556 0.00014 0.00086 -0.01430 -0.01340 3.07216 D265 -3.13625 0.00009 -0.00046 0.00866 0.00820 -3.12805 D266 -0.03928 0.00013 0.00050 -0.00733 -0.00681 -0.04608 D267 -0.11286 0.00015 -0.00330 0.04294 0.03963 -0.07323 D268 1.93336 0.00037 -0.00342 0.04600 0.04258 1.97594 D269 -2.19482 0.00029 -0.00352 0.04786 0.04434 -2.15048 D270 3.07645 0.00010 -0.00433 0.06018 0.05586 3.13231 D271 -1.16051 0.00032 -0.00445 0.06324 0.05881 -1.10170 D272 0.99450 0.00024 -0.00454 0.06511 0.06057 1.05506 D273 -1.04581 0.00004 -0.00035 0.00308 0.00272 -1.04309 D274 -3.13963 -0.00005 -0.00031 0.00187 0.00156 -3.13807 D275 1.06135 -0.00014 -0.00019 -0.00069 -0.00088 1.06046 D276 1.00385 0.00011 -0.00044 0.00571 0.00527 1.00912 D277 -1.08996 0.00001 -0.00040 0.00450 0.00411 -1.08586 D278 3.11101 -0.00008 -0.00028 0.00194 0.00166 3.11268 D279 3.03829 0.00025 -0.00058 0.00907 0.00849 3.04679 D280 0.94448 0.00016 -0.00054 0.00787 0.00733 0.95181 D281 -1.13773 0.00007 -0.00042 0.00530 0.00488 -1.13284 D282 -1.16919 0.00022 0.00005 0.00053 0.00057 -1.16862 D283 3.02978 0.00020 0.00007 0.00016 0.00022 3.03000 D284 0.93675 0.00024 0.00003 0.00108 0.00110 0.93785 D285 3.06249 0.00007 0.00005 -0.00010 -0.00005 3.06244 D286 0.97827 0.00005 0.00007 -0.00047 -0.00040 0.97787 D287 -1.11476 0.00009 0.00003 0.00045 0.00048 -1.11428 D288 1.02550 -0.00031 0.00022 -0.00424 -0.00402 1.02148 D289 -1.05871 -0.00033 0.00023 -0.00461 -0.00438 -1.06309 D290 3.13144 -0.00030 0.00019 -0.00369 -0.00350 3.12794 D291 -1.01974 -0.00026 -0.00010 0.00026 0.00016 -1.01958 D292 -3.11052 -0.00027 -0.00002 -0.00148 -0.00150 -3.11202 D293 1.08799 -0.00019 -0.00011 0.00069 0.00058 1.08856 D294 1.05136 0.00006 -0.00025 0.00401 0.00376 1.05512 D295 -1.03942 0.00005 -0.00017 0.00227 0.00210 -1.03731 D296 -3.12410 0.00013 -0.00026 0.00444 0.00418 -3.11992 D297 3.08282 0.00012 -0.00009 0.00065 0.00056 3.08338 D298 0.99204 0.00011 -0.00001 -0.00109 -0.00110 0.99094 D299 -1.09264 0.00019 -0.00011 0.00109 0.00098 -1.09166 D300 -1.11584 -0.00019 0.00034 -0.00497 -0.00463 -1.12047 D301 3.08660 -0.00025 0.00040 -0.00644 -0.00604 3.08056 D302 0.99798 -0.00019 0.00027 -0.00354 -0.00326 0.99472 D303 3.06966 0.00001 0.00025 -0.00290 -0.00265 3.06701 D304 0.98891 -0.00004 0.00032 -0.00437 -0.00406 0.98485 D305 -1.09971 0.00001 0.00019 -0.00147 -0.00128 -1.10099 D306 1.04679 0.00018 0.00020 -0.00170 -0.00150 1.04528 D307 -1.03396 0.00012 0.00026 -0.00317 -0.00291 -1.03687 D308 -3.12258 0.00018 0.00013 -0.00027 -0.00014 -3.12271 Item Value Threshold Converged? Maximum Force 0.006129 0.000015 NO RMS Force 0.000633 0.000010 NO Maximum Displacement 0.439705 0.000060 NO RMS Displacement 0.105485 0.000040 NO Predicted change in Energy=-1.285804D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 21:13:18 2016, MaxMem= 2147483648 cpu: 40.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.76D-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 -2.165251 -0.173480 0.980605 2 15 0 1.493730 -0.260634 -0.486768 3 6 0 -2.573824 -1.217213 -0.509031 4 6 0 -3.184400 -2.488549 -0.241168 5 6 0 -3.724906 -3.221032 -1.302419 6 1 0 -4.199103 -4.179732 -1.102232 7 6 0 -3.672593 -2.748184 -2.612525 8 6 0 -3.017775 -1.552889 -2.878009 9 1 0 -2.944293 -1.203914 -3.905860 10 6 0 -2.438000 -0.782087 -1.855435 11 6 0 -3.305978 -3.104145 1.160677 12 1 0 -2.471433 -2.736754 1.771534 13 6 0 -4.616067 -2.678363 1.858915 14 1 0 -4.635078 -1.599831 2.042498 15 1 0 -4.714458 -3.193016 2.825481 16 1 0 -5.479265 -2.947794 1.234188 17 6 0 -3.220051 -4.643653 1.155604 18 1 0 -4.128286 -5.095437 0.733427 19 1 0 -3.124590 -5.002261 2.189029 20 1 0 -2.360731 -5.006839 0.579793 21 6 0 -1.663072 0.462625 -2.287053 22 1 0 -1.154144 0.868281 -1.405562 23 6 0 -0.586943 0.106222 -3.337456 24 1 0 0.115902 -0.639668 -2.951845 25 1 0 -0.024712 1.009171 -3.604564 26 1 0 -1.046764 -0.278468 -4.256925 27 6 0 -2.578116 1.556295 -2.875837 28 1 0 -3.089893 1.177531 -3.772187 29 1 0 -1.973720 2.423949 -3.171010 30 1 0 -3.331494 1.891446 -2.160741 31 6 0 -2.779157 1.552669 0.633570 32 6 0 -1.971319 2.713629 0.848139 33 6 0 -2.470314 3.976353 0.493755 34 1 0 -1.842868 4.853448 0.625951 35 6 0 -3.765042 4.134456 0.007589 36 6 0 -4.592599 3.020900 -0.082852 37 1 0 -5.626319 3.144823 -0.400881 38 6 0 -4.138160 1.732544 0.232590 39 6 0 -0.643078 2.652986 1.578159 40 1 0 -0.082872 1.772933 1.163505 41 6 0 0.306247 3.844773 1.397954 42 1 0 0.422359 4.115632 0.346184 43 1 0 1.293431 3.585147 1.794886 44 1 0 -0.068289 4.717512 1.950746 45 6 0 -0.883951 2.402572 3.082141 46 1 0 -1.404980 3.272248 3.505426 47 1 0 0.071249 2.271713 3.607219 48 1 0 -1.504737 1.514232 3.252486 49 6 0 -5.190988 0.624905 0.214590 50 1 0 -4.711144 -0.330038 0.414212 51 6 0 -6.206550 0.861797 1.352606 52 1 0 -5.696000 0.921730 2.322846 53 1 0 -6.932988 0.037758 1.389846 54 1 0 -6.755675 1.800614 1.196682 55 6 0 -5.905773 0.473664 -1.140532 56 1 0 -6.445866 1.389770 -1.417271 57 1 0 -6.636676 -0.343919 -1.079200 58 1 0 -5.190714 0.235247 -1.933660 59 6 0 2.705758 -1.675494 -0.393715 60 6 0 3.993464 -1.519272 -0.972642 61 6 0 4.936365 -2.548742 -0.823911 62 1 0 5.933360 -2.408937 -1.239543 63 6 0 4.622767 -3.733737 -0.165172 64 6 0 3.317239 -3.935756 0.287815 65 1 0 3.046951 -4.892333 0.730461 66 6 0 2.345423 -2.937750 0.155602 67 6 0 4.396982 -0.314131 -1.824344 68 1 0 3.537871 0.357266 -1.904151 69 6 0 5.565013 0.486023 -1.219685 70 1 0 5.298236 0.901152 -0.242522 71 1 0 5.838193 1.316093 -1.885930 72 1 0 6.449279 -0.155319 -1.097574 73 6 0 4.728373 -0.761336 -3.264758 74 1 0 5.614959 -1.409058 -3.286818 75 1 0 4.934701 0.119064 -3.889510 76 1 0 3.888995 -1.315664 -3.704919 77 6 0 0.891569 -3.285709 0.432367 78 1 0 0.404394 -2.393937 0.895956 79 6 0 0.175716 -3.548351 -0.906480 80 1 0 0.271564 -2.688877 -1.579278 81 1 0 -0.890496 -3.743952 -0.757366 82 1 0 0.635215 -4.421384 -1.392251 83 6 0 0.661418 -4.434112 1.424263 84 1 0 0.984415 -5.392553 0.993733 85 1 0 -0.408093 -4.514536 1.650256 86 1 0 1.211291 -4.270442 2.360042 87 6 0 2.507047 1.205309 0.142554 88 6 0 2.461200 2.380873 -0.660954 89 6 0 3.122728 3.540407 -0.238537 90 1 0 3.074829 4.432335 -0.861592 91 6 0 3.838903 3.569418 0.954068 92 6 0 3.906236 2.417561 1.732201 93 1 0 4.491470 2.427589 2.650124 94 6 0 3.262164 1.226907 1.355215 95 6 0 1.734806 2.438259 -2.002224 96 1 0 1.406652 1.422354 -2.240450 97 6 0 0.478346 3.325379 -1.932258 98 1 0 -0.235270 2.953049 -1.187737 99 1 0 -0.027152 3.346991 -2.907371 100 1 0 0.746276 4.358082 -1.665481 101 6 0 2.663491 2.895737 -3.144031 102 1 0 2.974723 3.942096 -3.019764 103 1 0 2.135889 2.813734 -4.104405 104 1 0 3.566009 2.273612 -3.186872 105 6 0 3.506669 0.021541 2.264687 106 1 0 2.952268 -0.836222 1.880257 107 6 0 4.998984 -0.375636 2.264462 108 1 0 5.344808 -0.613700 1.254546 109 1 0 5.148026 -1.260173 2.898675 110 1 0 5.614254 0.442691 2.663996 111 6 0 3.027412 0.269843 3.709010 112 1 0 3.599189 1.076245 4.188066 113 1 0 3.166588 -0.642333 4.305358 114 1 0 1.962751 0.534958 3.731026 115 32 0 0.170445 -0.305696 1.587645 116 1 0 4.348114 4.478764 1.271257 117 1 0 -4.120172 -3.323489 -3.422095 118 1 0 -4.134530 5.123223 -0.260269 119 1 0 5.373166 -4.512969 -0.039088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0765039 0.0495384 0.0411602 Leave Link 202 at Thu Feb 4 21:13:19 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9417.2316274548 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3468401984 Hartrees. Nuclear repulsion after empirical dispersion term = 9416.8847872564 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 21:13:19 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.74D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.89D-07 NDBF= 7208 NBFD= 7208 NRank= 7127 NBFDU= 7127 S*AI*S= 14.5803611989 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1504 1515 1518 1518 1519 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 21:35:23 2016, MaxMem= 2147483648 cpu: 10551.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 21:35:24 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.003211 0.000705 0.008869 Ang= 1.08 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.90682767835 Leave Link 401 at Thu Feb 4 21:36:24 2016, MaxMem= 2147483648 cpu: 470.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.97710469224 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.97710469224 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 GapD= 0.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.63D-04 MaxDP=9.06D-03 OVMax= 1.91D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.63D-04 CP: 9.99D-01 E= -4630.00466489476 Delta-E= -0.027560202518 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00466489476 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.867D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.865D-02 0.991D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=2.66D-03 DE=-2.76D-02 OVMax= 5.74D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.47D-05 CP: 9.99D-01 9.79D-01 E= -4630.00441763031 Delta-E= 0.000247264452 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00466489476 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 1.53D-04 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 Coeff-Com: -0.142D-02 0.620D+00 0.382D+00 Coeff-En: 0.000D+00 0.688D+00 0.312D+00 Coeff: -0.513D-03 0.664D+00 0.337D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.57D-03 DE= 2.47D-04 OVMax= 4.84D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.35D-06 CP: 9.99D-01 9.91D-01 5.19D-01 E= -4630.00480085995 Delta-E= -0.000383229642 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00480085995 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.143D-02 0.373D+00 0.235D+00 0.393D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.143D-02 0.372D+00 0.235D+00 0.394D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=5.48D-04 DE=-3.83D-04 OVMax= 1.77D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00481042562 Delta-E= -0.000009565667 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00481042562 IErMin= 1 ErrMin= 3.86D-05 ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 5.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=5.48D-04 DE=-9.57D-06 OVMax= 2.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.94D-06 CP: 1.00D+00 E= -4630.00476737575 Delta-E= 0.000043049869 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00481042562 IErMin= 1 ErrMin= 3.86D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 5.38D-06 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.747D+00 0.253D+00 Coeff-En: 0.831D+00 0.169D+00 Coeff: 0.792D+00 0.208D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=3.99D-04 DE= 4.30D-05 OVMax= 1.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 7.92D-01 E= -4630.00481558826 Delta-E= -0.000048212516 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00481558826 IErMin= 3 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 5.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D+00 0.609D-01 0.558D+00 Coeff: 0.381D+00 0.609D-01 0.558D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=1.06D-04 DE=-4.82D-05 OVMax= 2.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.24D-07 CP: 1.00D+00 7.78D-01 1.06D+00 E= -4630.00481650136 Delta-E= -0.000000913096 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00481650136 IErMin= 4 ErrMin= 7.01D-06 ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-01-0.279D-01 0.388D+00 0.582D+00 Coeff: 0.579D-01-0.279D-01 0.388D+00 0.582D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=5.19D-05 DE=-9.13D-07 OVMax= 1.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 7.81D-01 1.11D+00 6.64D-01 E= -4630.00481661242 Delta-E= -0.000000111060 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00481661242 IErMin= 5 ErrMin= 6.21D-06 ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-02-0.295D-01 0.243D+00 0.459D+00 0.326D+00 Coeff: 0.165D-02-0.295D-01 0.243D+00 0.459D+00 0.326D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=2.04D-05 DE=-1.11D-07 OVMax= 6.71D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 7.83D-01 1.11D+00 7.13D-01 4.67D-01 E= -4630.00481669394 Delta-E= -0.000000081525 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00481669394 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 7.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02-0.165D-01 0.118D+00 0.240D+00 0.218D+00 0.447D+00 Coeff: -0.499D-02-0.165D-01 0.118D+00 0.240D+00 0.218D+00 0.447D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=8.01D-06 DE=-8.15D-08 OVMax= 3.10D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 7.84D-01 1.11D+00 7.19D-01 5.00D-01 CP: 6.54D-01 E= -4630.00481669814 Delta-E= -0.000000004196 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00481669814 IErMin= 7 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-02-0.842D-02 0.559D-01 0.118D+00 0.118D+00 0.324D+00 Coeff-Com: 0.397D+00 Coeff: -0.368D-02-0.842D-02 0.559D-01 0.118D+00 0.118D+00 0.324D+00 Coeff: 0.397D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.67D-06 DE=-4.20D-09 OVMax= 1.34D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 7.84D-01 1.11D+00 7.16D-01 4.91D-01 CP: 6.99D-01 6.32D-01 E= -4630.00481669860 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00481669860 IErMin= 8 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-11 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02-0.425D-02 0.273D-01 0.582D-01 0.614D-01 0.189D+00 Coeff-Com: 0.295D+00 0.375D+00 Coeff: -0.209D-02-0.425D-02 0.273D-01 0.582D-01 0.614D-01 0.189D+00 Coeff: 0.295D+00 0.375D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=1.01D-06 DE=-4.58D-10 OVMax= 4.58D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 7.84D-01 1.11D+00 7.16D-01 4.90D-01 CP: 6.91D-01 7.08D-01 7.37D-01 E= -4630.00481669907 Delta-E= -0.000000000475 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4630.00481669907 IErMin= 9 ErrMin= 5.23D-08 ErrMax= 5.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-12 BMatP= 9.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-03-0.109D-02 0.672D-02 0.147D-01 0.166D-01 0.594D-01 Coeff-Com: 0.114D+00 0.259D+00 0.532D+00 Coeff: -0.622D-03-0.109D-02 0.672D-02 0.147D-01 0.166D-01 0.594D-01 Coeff: 0.114D+00 0.259D+00 0.532D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.21D-09 MaxDP=1.83D-07 DE=-4.75D-10 OVMax= 9.72D-07 SCF Done: E(RB97D) = -4630.00481670 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0026 KE= 4.617905956496D+03 PE=-2.976631822335D+04 EE= 1.110152266290D+04 Leave Link 502 at Thu Feb 4 22:07:31 2016, MaxMem= 2147483648 cpu: 14804.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 22:07:35 2016, MaxMem= 2147483648 cpu: 33.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 22:07:35 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 22:13:22 2016, MaxMem= 2147483648 cpu: 2760.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 6.36505327D-02 1.44632201D-01 6.82263505D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002073188 0.002127302 -0.001045589 2 15 0.001738405 0.001082964 -0.001257634 3 6 -0.002100927 0.000878782 -0.000398253 4 6 0.000471316 -0.001446771 0.000001507 5 6 -0.000517808 0.000004278 0.001479515 6 1 0.000092963 -0.001420783 0.001531283 7 6 0.000053533 0.000096893 0.000007985 8 6 0.000249758 -0.000772558 0.000076696 9 1 0.000194106 -0.000250108 -0.000019652 10 6 -0.000091910 0.000064800 0.000747485 11 6 0.000413141 -0.001154975 -0.000396120 12 1 -0.000085356 -0.000561745 -0.000031581 13 6 0.000492230 -0.000366767 0.000026523 14 1 0.000121803 -0.000244608 -0.000183992 15 1 0.000085610 -0.000065234 0.000209011 16 1 0.000084567 -0.000109632 -0.000049233 17 6 0.000686923 0.000866918 -0.001368572 18 1 0.000498326 0.000272376 -0.001110317 19 1 -0.000085739 0.000088820 0.000058132 20 1 0.000422770 -0.000267762 0.000409650 21 6 -0.000028513 -0.000256509 0.000102912 22 1 -0.000071648 -0.000004365 0.000677651 23 6 -0.001006328 0.000519185 0.000567994 24 1 -0.000301169 -0.000255769 0.000516509 25 1 -0.000808115 0.000545776 0.000688369 26 1 -0.000313634 0.000076912 -0.000045412 27 6 -0.000316725 0.000342485 0.000178296 28 1 0.000006890 0.000035280 -0.000167253 29 1 -0.000723076 0.000598315 0.000001772 30 1 -0.000326106 0.000118737 -0.000515788 31 6 -0.000574065 -0.001197360 0.000564601 32 6 -0.000671865 0.000428669 0.000431267 33 6 0.000216937 0.000558697 -0.000211511 34 1 0.000233246 0.000228627 -0.000178733 35 6 0.000073388 0.000065921 0.000197577 36 6 0.000210641 -0.000031067 0.000104353 37 1 0.000212475 0.000134984 0.000040362 38 6 0.000756661 -0.000347025 -0.000982218 39 6 0.000761803 0.000399220 0.000018501 40 1 -0.000467967 -0.000326180 0.000141666 41 6 -0.000797328 -0.000666041 -0.001284778 42 1 -0.000140923 -0.000970062 -0.006093529 43 1 -0.001433632 -0.000050162 -0.000343626 44 1 -0.000373649 -0.000062372 -0.000347008 45 6 -0.000184458 -0.000621156 -0.000816032 46 1 -0.000046926 0.000185281 -0.000153257 47 1 -0.000144067 -0.000083317 -0.000036263 48 1 -0.000086209 -0.000441516 -0.000385418 49 6 0.000817427 0.000557146 0.000376697 50 1 0.001461453 0.000897193 -0.000101236 51 6 0.000061961 0.000080586 -0.000184703 52 1 -0.000065870 -0.000052819 0.000070212 53 1 0.000173804 -0.000103042 0.000204614 54 1 0.000060245 0.000226396 -0.000061446 55 6 -0.000194255 -0.000236021 0.000035636 56 1 0.000192219 0.000198349 -0.000092965 57 1 -0.000062407 -0.000058046 0.000112657 58 1 0.000876476 0.000010473 0.000624435 59 6 0.000279488 -0.001000508 0.000691408 60 6 0.001000750 -0.000244888 -0.001413206 61 6 -0.000231060 -0.000226546 -0.000640624 62 1 -0.000193397 0.000123346 0.000173650 63 6 -0.000179030 -0.000103460 0.000099184 64 6 0.000985721 0.000351273 0.000557377 65 1 0.000811366 -0.000759473 0.000324579 66 6 -0.000384152 0.000451220 0.000291773 67 6 -0.000511124 0.000479818 0.000507548 68 1 0.001608176 0.000828829 0.000545428 69 6 -0.000119342 -0.000542498 0.000777546 70 1 0.000151722 -0.000369677 0.001478463 71 1 -0.000150773 0.000057391 -0.000056153 72 1 -0.000075869 -0.000178121 0.000016394 73 6 0.000036097 0.000194482 -0.000096180 74 1 -0.000026274 0.000069822 -0.000146702 75 1 -0.000010637 0.000103340 0.000051421 76 1 0.000087719 -0.000142730 -0.000116692 77 6 -0.000542872 -0.000076321 -0.001953135 78 1 -0.000309858 0.000462792 0.000442752 79 6 -0.000426106 0.000234748 0.000295888 80 1 -0.000006324 0.000119753 0.000101712 81 1 -0.001075699 0.000150182 -0.000449608 82 1 -0.000096180 -0.000414329 -0.000285159 83 6 -0.000539440 0.000268509 0.000076275 84 1 -0.000542910 -0.000441079 -0.000339263 85 1 0.000155680 0.000129570 -0.000056150 86 1 -0.000108345 -0.000012615 0.000251602 87 6 -0.001167308 -0.000164890 -0.001757142 88 6 -0.000166760 -0.001180001 -0.000345754 89 6 0.001613301 0.000606117 0.000937259 90 1 -0.000008133 0.000344380 -0.000115596 91 6 0.000413970 0.000338503 0.000491434 92 6 -0.000191276 -0.000273702 0.000324546 93 1 -0.000457966 0.000132750 -0.000071130 94 6 0.000740324 -0.000300351 0.000650440 95 6 0.000404665 -0.001576954 0.000021193 96 1 0.000930411 -0.000983550 -0.000828853 97 6 -0.000112775 0.001325160 0.002550706 98 1 0.000090449 0.000398208 0.002926480 99 1 0.000808503 0.000007373 -0.000331253 100 1 0.000030454 0.000332104 0.001722342 101 6 0.000080166 -0.000003519 0.000032040 102 1 -0.000091087 0.000135636 -0.000208896 103 1 0.000180329 -0.000010344 0.000041015 104 1 0.000084695 0.000031711 0.000183239 105 6 -0.001391906 0.000671050 0.000460282 106 1 -0.000552219 -0.000029842 0.000643484 107 6 -0.000172222 0.000416851 -0.000483921 108 1 -0.000374782 0.000656825 -0.000899919 109 1 -0.000163697 -0.000176529 0.000011925 110 1 0.000200618 0.000409103 0.000149167 111 6 0.000238617 -0.000543984 -0.000533500 112 1 0.000150209 -0.000314263 0.000306744 113 1 -0.000063871 -0.000041437 -0.000072886 114 1 0.000516255 -0.000090671 -0.000315196 115 32 0.001331097 0.001131347 0.001021146 116 1 -0.000212468 0.000211665 0.000037290 117 1 0.000094557 -0.000190923 -0.000094314 118 1 0.000065291 0.000205720 -0.000051682 119 1 -0.000061972 -0.000253958 0.000127434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006093529 RMS 0.000699674 Leave Link 716 at Thu Feb 4 22:13:22 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.043134238 RMS 0.003938255 Search for a local minimum. Step number 6 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39383D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 6 5 DE= 3.96D-03 DEPred=-1.29D-03 R=-3.08D+00 Trust test=-3.08D+00 RLast= 2.36D-01 DXMaxT set to 5.00D-02 ITU= -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 -0.84477. Iteration 1 RMS(Cart)= 0.08857780 RMS(Int)= 0.00073514 Iteration 2 RMS(Cart)= 0.00193141 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000245 ITry= 1 IFail=0 DXMaxC= 3.72D-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 3.52287 0.00132 -0.00246 0.00000 -0.00246 3.52041 R2 3.52367 -0.00085 -0.00841 0.00000 -0.00841 3.51526 R3 4.56730 0.00226 -0.00418 0.00000 -0.00418 4.56312 R4 3.52498 -0.00092 0.00277 0.00000 0.00277 3.52776 R5 3.57145 -0.00141 0.00223 0.00000 0.00223 3.57368 R6 4.65053 0.00604 0.00194 0.00000 0.00194 4.65247 R7 2.71283 -0.00426 -0.00646 0.00000 -0.00646 2.70636 R8 2.68620 0.00318 -0.00039 0.00000 -0.00039 2.68581 R9 2.64219 0.00140 0.00062 0.00000 0.00062 2.64282 R10 2.90238 0.00139 -0.00038 0.00000 -0.00038 2.90200 R11 2.05628 -0.00158 -0.00288 0.00000 -0.00288 2.05340 R12 2.63391 -0.00117 0.00002 0.00000 0.00002 2.63394 R13 2.62393 -0.00098 -0.00035 0.00000 -0.00035 2.62358 R14 2.05859 -0.00021 -0.00118 0.00000 -0.00118 2.05741 R15 2.05595 0.00008 -0.00062 0.00000 -0.00062 2.05533 R16 2.65635 -0.00060 -0.00274 0.00000 -0.00274 2.65360 R17 2.88832 -0.00278 -0.00185 0.00000 -0.00185 2.88647 R18 2.07404 0.00014 0.00002 0.00000 0.00002 2.07407 R19 2.91849 -0.00046 -0.00128 0.00000 -0.00128 2.91720 R20 2.91379 0.00105 0.00119 0.00000 0.00119 2.91498 R21 2.06776 0.00027 0.00005 0.00000 0.00005 2.06780 R22 2.07767 -0.00022 -0.00082 0.00000 -0.00082 2.07685 R23 2.07697 -0.00012 -0.00100 0.00000 -0.00100 2.07597 R24 2.07632 -0.00072 -0.00158 0.00000 -0.00158 2.07474 R25 2.07498 -0.00003 -0.00049 0.00000 -0.00049 2.07450 R26 2.07172 0.00046 0.00025 0.00000 0.00025 2.07197 R27 2.07060 -0.00058 -0.00243 0.00000 -0.00243 2.06817 R28 2.92048 -0.00033 -0.00081 0.00000 -0.00081 2.91967 R29 2.91538 -0.00014 -0.00120 0.00000 -0.00120 2.91418 R30 2.06926 -0.00055 -0.00077 0.00000 -0.00077 2.06849 R31 2.07248 -0.00069 -0.00040 0.00000 -0.00040 2.07208 R32 2.07427 0.00012 -0.00054 0.00000 -0.00054 2.07373 R33 2.07769 -0.00013 -0.00102 0.00000 -0.00102 2.07667 R34 2.07461 -0.00087 -0.00088 0.00000 -0.00088 2.07373 R35 2.06254 0.00053 -0.00139 0.00000 -0.00139 2.06116 R36 2.70334 0.00060 -0.00661 0.00000 -0.00661 2.69674 R37 2.69909 -0.00495 -0.00689 0.00000 -0.00690 2.69219 R38 2.65172 -0.00106 -0.00333 0.00000 -0.00333 2.64839 R39 2.86643 0.00185 -0.00093 0.00000 -0.00093 2.86550 R40 2.05317 -0.00003 -0.00039 0.00000 -0.00039 2.05277 R41 2.63051 0.00027 0.00088 0.00000 0.00088 2.63139 R42 2.62736 0.00030 -0.00037 0.00000 -0.00037 2.62699 R43 2.05792 -0.00022 -0.00122 0.00000 -0.00122 2.05670 R44 2.05718 -0.00020 -0.00134 0.00000 -0.00134 2.05584 R45 2.64958 -0.00040 -0.00120 0.00000 -0.00120 2.64838 R46 2.88803 -0.00113 0.00222 0.00000 0.00222 2.89024 R47 2.12143 -0.00044 -0.00069 0.00000 -0.00069 2.12074 R48 2.89939 -0.00121 0.00012 0.00000 0.00012 2.89951 R49 2.91697 0.00126 0.00292 0.00000 0.00292 2.91989 R50 2.06410 -0.00563 0.00084 0.00000 0.00084 2.06495 R51 2.06965 -0.00118 -0.00055 0.00000 -0.00055 2.06910 R52 2.07658 0.00036 0.00028 0.00000 0.00028 2.07686 R53 2.07610 -0.00006 -0.00053 0.00000 -0.00053 2.07557 R54 2.07460 -0.00012 -0.00067 0.00000 -0.00067 2.07393 R55 2.07314 -0.00026 -0.00162 0.00000 -0.00162 2.07152 R56 2.05452 0.00146 0.00032 0.00000 0.00032 2.05484 R57 2.91690 -0.00019 -0.00026 0.00000 -0.00026 2.91663 R58 2.90929 0.00022 0.00064 0.00000 0.00064 2.90993 R59 2.07493 -0.00009 -0.00100 0.00000 -0.00100 2.07393 R60 2.07710 -0.00020 -0.00115 0.00000 -0.00115 2.07595 R61 2.07632 -0.00023 -0.00097 0.00000 -0.00097 2.07535 R62 2.07658 -0.00028 -0.00175 0.00000 -0.00175 2.07483 R63 2.07562 -0.00001 -0.00063 0.00000 -0.00063 2.07499 R64 2.06768 0.00103 0.00182 0.00000 0.00182 2.06950 R65 2.68431 0.00218 0.00083 0.00000 0.00082 2.68513 R66 2.68905 0.00162 0.00263 0.00000 0.00263 2.69168 R67 2.65302 -0.00097 -0.00213 0.00000 -0.00213 2.65090 R68 2.89109 0.00149 0.00010 0.00000 0.00010 2.89119 R69 2.05823 -0.00013 -0.00106 0.00000 -0.00106 2.05718 R70 2.62971 -0.00093 -0.00372 0.00000 -0.00372 2.62599 R71 2.63914 -0.00028 -0.00246 0.00000 -0.00246 2.63668 R72 2.05815 -0.00024 -0.00129 0.00000 -0.00129 2.05686 R73 2.05627 -0.00099 -0.00332 0.00000 -0.00332 2.05295 R74 2.64421 0.00109 0.00142 0.00000 0.00142 2.64563 R75 2.87299 0.00378 0.00676 0.00000 0.00676 2.87975 R76 2.06596 -0.00174 -0.00208 0.00000 -0.00208 2.06389 R77 2.90929 -0.00048 -0.00024 0.00000 -0.00024 2.90905 R78 2.91815 -0.00021 -0.00062 0.00000 -0.00062 2.91752 R79 2.06867 -0.00122 -0.00162 0.00000 -0.00162 2.06705 R80 2.07657 -0.00011 -0.00080 0.00000 -0.00080 2.07578 R81 2.07711 -0.00017 -0.00078 0.00000 -0.00078 2.07633 R82 2.07532 0.00002 -0.00083 0.00000 -0.00083 2.07449 R83 2.07697 -0.00006 -0.00080 0.00000 -0.00080 2.07618 R84 2.07490 -0.00019 -0.00113 0.00000 -0.00113 2.07376 R85 2.11067 -0.00041 0.00170 0.00000 0.00170 2.11237 R86 2.91161 0.00046 0.00005 0.00000 0.00005 2.91166 R87 2.90038 0.00015 -0.00089 0.00000 -0.00089 2.89949 R88 2.07056 -0.00003 -0.00029 0.00000 -0.00029 2.07027 R89 2.06776 0.00114 -0.00125 0.00000 -0.00125 2.06652 R90 2.07810 -0.00049 -0.00270 0.00000 -0.00270 2.07540 R91 2.07723 -0.00068 -0.00316 0.00000 -0.00316 2.07407 R92 2.07129 -0.00013 -0.00111 0.00000 -0.00111 2.07018 R93 2.07425 -0.00027 -0.00154 0.00000 -0.00154 2.07271 R94 2.69223 0.00318 0.00406 0.00000 0.00406 2.69629 R95 2.69987 -0.00168 0.00040 0.00000 0.00040 2.70027 R96 2.64600 -0.00080 -0.00176 0.00000 -0.00176 2.64424 R97 2.88451 0.00423 0.00126 0.00000 0.00126 2.88577 R98 2.05800 -0.00035 -0.00226 0.00000 -0.00226 2.05574 R99 2.62941 0.00032 -0.00215 0.00000 -0.00214 2.62726 R100 2.62991 0.00069 -0.00289 0.00000 -0.00288 2.62703 R101 2.05869 -0.00029 -0.00127 0.00000 -0.00127 2.05742 R102 2.05727 -0.00019 -0.00180 0.00000 -0.00180 2.05547 R103 2.65546 -0.00024 -0.00242 0.00000 -0.00242 2.65304 R104 2.89062 0.00092 0.00047 0.00000 0.00047 2.89109 R105 2.06707 -0.00137 0.00032 0.00000 0.00032 2.06739 R106 2.90955 -0.00217 -0.00121 0.00000 -0.00121 2.90834 R107 2.91255 0.00014 0.00095 0.00000 0.00095 2.91349 R108 2.07198 -0.00190 -0.00213 0.00000 -0.00213 2.06985 R109 2.07598 -0.00067 -0.00123 0.00000 -0.00123 2.07475 R110 2.07821 -0.00073 -0.00192 0.00000 -0.00192 2.07629 R111 2.07627 -0.00013 -0.00123 0.00000 -0.00123 2.07504 R112 2.07647 -0.00005 -0.00075 0.00000 -0.00075 2.07572 R113 2.07303 0.00010 -0.00006 0.00000 -0.00006 2.07297 R114 2.06223 0.00048 -0.00036 0.00000 -0.00036 2.06187 R115 2.91824 -0.00018 -0.00155 0.00000 -0.00155 2.91669 R116 2.91374 0.00046 0.00071 0.00000 0.00071 2.91445 R117 2.06681 -0.00081 -0.00262 0.00000 -0.00262 2.06419 R118 2.07599 -0.00017 -0.00080 0.00000 -0.00080 2.07519 R119 2.07684 -0.00025 -0.00065 0.00000 -0.00065 2.07620 R120 2.07587 0.00017 -0.00135 0.00000 -0.00135 2.07452 R121 2.07618 0.00000 -0.00067 0.00000 -0.00067 2.07550 R122 2.07378 -0.00048 -0.00094 0.00000 -0.00094 2.07284 A1 1.87278 0.00964 0.00147 0.00000 0.00147 1.87425 A2 1.96261 -0.00574 -0.00003 0.00000 -0.00003 1.96258 A3 1.99935 0.00601 -0.00434 0.00000 -0.00434 1.99502 A4 1.79604 -0.00266 -0.00115 0.00000 -0.00114 1.79490 A5 1.86863 -0.01916 -0.00631 0.00000 -0.00631 1.86232 A6 1.59262 0.01688 -0.00147 0.00000 -0.00147 1.59115 A7 2.02633 -0.01315 -0.01321 0.00000 -0.01321 2.01312 A8 2.17067 0.01340 0.01165 0.00000 0.01165 2.18232 A9 2.08113 -0.00044 0.00208 0.00000 0.00208 2.08321 A10 2.07915 0.00146 -0.00008 0.00000 -0.00008 2.07907 A11 2.16390 -0.00967 -0.01893 0.00000 -0.01893 2.14496 A12 2.04003 0.00821 0.01899 0.00000 0.01899 2.05902 A13 2.08333 0.00172 0.00312 0.00000 0.00312 2.08645 A14 2.11906 -0.00071 -0.00185 0.00000 -0.00185 2.11721 A15 2.08079 -0.00101 -0.00127 0.00000 -0.00127 2.07952 A16 2.08226 -0.00027 0.00109 0.00000 0.00109 2.08335 A17 2.09896 0.00025 0.00000 0.00000 0.00000 2.09896 A18 2.10167 0.00003 -0.00104 0.00000 -0.00104 2.10064 A19 2.08129 -0.00030 0.00181 0.00000 0.00181 2.08310 A20 2.12640 0.00124 -0.00079 0.00000 -0.00079 2.12561 A21 2.07547 -0.00094 -0.00100 0.00000 -0.00100 2.07447 A22 2.07348 -0.00123 -0.00093 0.00000 -0.00093 2.07255 A23 2.17148 0.01013 0.00486 0.00000 0.00486 2.17635 A24 2.03784 -0.00884 -0.00373 0.00000 -0.00372 2.03411 A25 1.88982 -0.00074 -0.00353 0.00000 -0.00352 1.88630 A26 1.94906 -0.00104 -0.00883 0.00000 -0.00881 1.94024 A27 1.97444 0.00214 0.01182 0.00000 0.01181 1.98625 A28 1.87664 0.00012 -0.00321 0.00000 -0.00321 1.87344 A29 1.86887 -0.00103 -0.00362 0.00000 -0.00363 1.86524 A30 1.90078 0.00044 0.00664 0.00000 0.00664 1.90741 A31 1.94157 -0.00008 -0.00532 0.00000 -0.00532 1.93625 A32 1.92232 -0.00012 0.00140 0.00000 0.00140 1.92372 A33 1.91948 0.00009 0.00111 0.00000 0.00111 1.92059 A34 1.88845 0.00003 0.00168 0.00000 0.00168 1.89013 A35 1.90006 0.00004 0.00076 0.00000 0.00076 1.90082 A36 1.89091 0.00005 0.00051 0.00000 0.00051 1.89141 A37 1.94523 0.00100 0.00196 0.00000 0.00196 1.94718 A38 1.90480 0.00001 0.00004 0.00000 0.00004 1.90484 A39 1.95646 -0.00074 -0.00059 0.00000 -0.00059 1.95587 A40 1.87465 -0.00063 -0.00151 0.00000 -0.00151 1.87314 A41 1.88588 0.00010 0.00056 0.00000 0.00056 1.88644 A42 1.89440 0.00024 -0.00057 0.00000 -0.00057 1.89383 A43 1.88578 0.00149 0.00373 0.00000 0.00373 1.88952 A44 1.93603 -0.00065 -0.00150 0.00000 -0.00149 1.93454 A45 1.96532 -0.00226 -0.00312 0.00000 -0.00311 1.96221 A46 1.88467 0.00084 0.00068 0.00000 0.00068 1.88536 A47 1.89660 -0.00011 0.00067 0.00000 0.00067 1.89727 A48 1.89346 0.00082 -0.00029 0.00000 -0.00029 1.89317 A49 1.94409 0.00060 -0.00003 0.00000 -0.00003 1.94406 A50 1.90990 0.00044 0.00074 0.00000 0.00074 1.91063 A51 1.93742 -0.00075 -0.00073 0.00000 -0.00073 1.93669 A52 1.89393 -0.00001 0.00044 0.00000 0.00044 1.89438 A53 1.90196 -0.00006 -0.00078 0.00000 -0.00078 1.90118 A54 1.87474 -0.00022 0.00040 0.00000 0.00040 1.87514 A55 1.92091 -0.00011 -0.00079 0.00000 -0.00079 1.92013 A56 1.91383 0.00062 0.00154 0.00000 0.00154 1.91537 A57 1.95740 -0.00053 -0.00215 0.00000 -0.00215 1.95525 A58 1.88529 -0.00016 0.00028 0.00000 0.00028 1.88556 A59 1.89508 0.00014 -0.00027 0.00000 -0.00027 1.89480 A60 1.88965 0.00005 0.00149 0.00000 0.00149 1.89114 A61 2.13819 0.00771 0.00204 0.00000 0.00204 2.14023 A62 2.07384 -0.00811 -0.00718 0.00000 -0.00718 2.06666 A63 2.06828 -0.00001 0.00409 0.00000 0.00409 2.07236 A64 2.08472 -0.00002 -0.00218 0.00000 -0.00219 2.08253 A65 2.13439 -0.00050 0.00144 0.00000 0.00144 2.13583 A66 2.05885 -0.00012 -0.00008 0.00000 -0.00008 2.05877 A67 2.08329 -0.00009 -0.00148 0.00000 -0.00148 2.08181 A68 2.11901 -0.00046 -0.00012 0.00000 -0.00011 2.11890 A69 2.08053 0.00052 0.00146 0.00000 0.00146 2.08200 A70 2.07759 -0.00034 0.00018 0.00000 0.00018 2.07777 A71 2.09973 0.00018 -0.00016 0.00000 -0.00016 2.09957 A72 2.10511 0.00010 -0.00005 0.00000 -0.00005 2.10506 A73 2.08637 0.00044 0.00201 0.00000 0.00201 2.08838 A74 2.12751 -0.00067 -0.00269 0.00000 -0.00269 2.12482 A75 2.06928 0.00023 0.00070 0.00000 0.00070 2.06998 A76 2.07976 0.00110 -0.00020 0.00000 -0.00019 2.07956 A77 2.17427 -0.00547 -0.00683 0.00000 -0.00682 2.16745 A78 2.02644 0.00453 0.00802 0.00000 0.00803 2.03447 A79 1.86559 -0.00117 0.00110 0.00000 0.00110 1.86669 A80 2.04230 0.00584 -0.00428 0.00000 -0.00428 2.03802 A81 1.91640 -0.00134 0.00296 0.00000 0.00296 1.91936 A82 1.83049 0.00245 0.00141 0.00000 0.00141 1.83190 A83 1.88660 0.00143 0.00201 0.00000 0.00201 1.88861 A84 1.91453 -0.00698 -0.00270 0.00000 -0.00270 1.91183 A85 1.95141 0.00373 0.00015 0.00000 0.00015 1.95156 A86 1.90816 -0.00110 -0.00113 0.00000 -0.00113 1.90703 A87 1.92511 -0.00132 -0.00064 0.00000 -0.00064 1.92447 A88 1.88804 -0.00037 0.00106 0.00000 0.00106 1.88910 A89 1.90042 -0.00131 -0.00001 0.00000 -0.00001 1.90041 A90 1.88933 0.00030 0.00063 0.00000 0.00063 1.88995 A91 1.89756 0.00014 -0.00039 0.00000 -0.00039 1.89718 A92 1.92791 0.00002 0.00043 0.00000 0.00043 1.92835 A93 1.95083 0.00059 0.00389 0.00000 0.00389 1.95473 A94 1.89940 -0.00015 -0.00032 0.00000 -0.00032 1.89908 A95 1.88895 -0.00045 -0.00196 0.00000 -0.00196 1.88699 A96 1.89817 -0.00018 -0.00180 0.00000 -0.00180 1.89637 A97 1.90750 -0.00030 0.00153 0.00000 0.00153 1.90903 A98 1.91064 0.00094 -0.00494 0.00000 -0.00494 1.90569 A99 1.98386 -0.00134 -0.00020 0.00000 -0.00020 1.98366 A100 1.86483 -0.00017 0.00145 0.00000 0.00145 1.86628 A101 1.85485 0.00019 0.00140 0.00000 0.00140 1.85625 A102 1.93752 0.00069 0.00112 0.00000 0.00112 1.93864 A103 1.93257 0.00010 0.00045 0.00000 0.00045 1.93301 A104 1.92278 -0.00032 -0.00197 0.00000 -0.00197 1.92081 A105 1.93406 0.00011 -0.00126 0.00000 -0.00126 1.93280 A106 1.89472 0.00012 0.00104 0.00000 0.00104 1.89577 A107 1.88720 -0.00006 0.00089 0.00000 0.00089 1.88809 A108 1.89134 0.00004 0.00095 0.00000 0.00095 1.89229 A109 1.94762 -0.00008 -0.00002 0.00000 -0.00002 1.94760 A110 1.91021 0.00031 0.00210 0.00000 0.00210 1.91230 A111 1.93481 -0.00038 -0.00118 0.00000 -0.00118 1.93363 A112 1.88342 -0.00005 -0.00079 0.00000 -0.00079 1.88263 A113 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3.04289 D181 -1.12888 -0.00065 -0.02629 0.00000 -0.02629 -1.15517 D182 1.04571 -0.00135 -0.02678 0.00000 -0.02678 1.01893 D183 0.06791 0.00003 -0.00297 0.00000 -0.00297 0.06494 D184 -3.11733 -0.00024 -0.00339 0.00000 -0.00339 -3.12072 D185 -3.07062 0.00095 0.00361 0.00000 0.00361 -3.06700 D186 0.02732 0.00068 0.00319 0.00000 0.00319 0.03052 D187 3.05497 0.00026 0.00206 0.00000 0.00206 3.05703 D188 -0.06296 -0.00034 -0.00206 0.00000 -0.00206 -0.06502 D189 -0.04314 0.00054 0.00250 0.00000 0.00250 -0.04064 D190 3.12212 -0.00006 -0.00162 0.00000 -0.00162 3.12050 D191 -0.04984 0.00014 0.00617 0.00000 0.00617 -0.04367 D192 2.95346 0.00151 0.01351 0.00000 0.01351 2.96697 D193 3.11545 -0.00044 0.00218 0.00000 0.00218 3.11762 D194 -0.16444 0.00093 0.00951 0.00000 0.00951 -0.15493 D195 -0.74785 0.00067 -0.01504 0.00000 -0.01505 -0.76290 D196 1.27765 0.00088 -0.01003 0.00000 -0.01003 1.26761 D197 -2.80108 0.00062 -0.00940 0.00000 -0.00940 -2.81048 D198 2.53414 -0.00056 -0.02196 0.00000 -0.02196 2.51217 D199 -1.72355 -0.00036 -0.01695 0.00000 -0.01695 -1.74050 D200 0.48091 -0.00062 -0.01632 0.00000 -0.01632 0.46459 D201 -1.07997 -0.00141 -0.00627 0.00000 -0.00627 -1.08625 D202 3.10599 -0.00096 -0.00510 0.00000 -0.00510 3.10088 D203 1.02646 -0.00093 -0.00573 0.00000 -0.00573 1.02073 D204 1.01235 0.00013 -0.00635 0.00000 -0.00635 1.00600 D205 -1.08488 0.00057 -0.00518 0.00000 -0.00518 -1.09006 D206 3.11878 0.00060 -0.00580 0.00000 -0.00580 3.11298 D207 3.03229 -0.00014 -0.00687 0.00000 -0.00687 3.02542 D208 0.93506 0.00030 -0.00570 0.00000 -0.00570 0.92936 D209 -1.14447 0.00034 -0.00632 0.00000 -0.00632 -1.15079 D210 -1.13774 -0.00094 0.00058 0.00000 0.00058 -1.13715 D211 3.05911 -0.00100 0.00004 0.00000 0.00004 3.05916 D212 0.96347 -0.00102 -0.00001 0.00000 -0.00001 0.96346 D213 3.09702 -0.00002 0.00071 0.00000 0.00071 3.09772 D214 1.01068 -0.00008 0.00017 0.00000 0.00017 1.01085 D215 -1.08496 -0.00010 0.00011 0.00000 0.00011 -1.08485 D216 1.05940 0.00118 0.00229 0.00000 0.00229 1.06170 D217 -1.02693 0.00112 0.00176 0.00000 0.00176 -1.02518 D218 -3.12257 0.00110 0.00170 0.00000 0.00170 -3.12088 D219 -0.97979 0.00018 -0.00138 0.00000 -0.00138 -0.98117 D220 -3.08177 0.00015 -0.00277 0.00000 -0.00277 -3.08454 D221 1.10211 0.00021 0.00239 0.00000 0.00239 1.10450 D222 1.05632 0.00027 0.00239 0.00000 0.00239 1.05871 D223 -1.04566 0.00024 0.00100 0.00000 0.00099 -1.04467 D224 3.13822 0.00030 0.00616 0.00000 0.00616 -3.13880 D225 3.05697 -0.00041 -0.00853 0.00000 -0.00853 3.04844 D226 0.95499 -0.00044 -0.00992 0.00000 -0.00992 0.94506 D227 -1.14431 -0.00038 -0.00476 0.00000 -0.00476 -1.14907 D228 -1.19891 -0.00067 -0.00529 0.00000 -0.00529 -1.20419 D229 3.01353 -0.00061 -0.00333 0.00000 -0.00333 3.01021 D230 0.90993 -0.00057 -0.00383 0.00000 -0.00383 0.90610 D231 3.00435 -0.00033 -0.00422 0.00000 -0.00423 3.00013 D232 0.93361 -0.00027 -0.00226 0.00000 -0.00227 0.93134 D233 -1.17000 -0.00023 -0.00277 0.00000 -0.00277 -1.17277 D234 0.98418 0.00065 -0.00002 0.00000 -0.00001 0.98416 D235 -1.08657 0.00072 0.00194 0.00000 0.00194 -1.08462 D236 3.09301 0.00076 0.00144 0.00000 0.00144 3.09445 D237 3.08259 0.00169 0.00982 0.00000 0.00981 3.09239 D238 -0.08041 -0.00434 -0.00558 0.00000 -0.00558 -0.08599 D239 -0.02770 -0.00207 -0.00220 0.00000 -0.00220 -0.02990 D240 3.09249 -0.00810 -0.01760 0.00000 -0.01759 3.07490 D241 -3.07883 -0.00217 -0.01071 0.00000 -0.01072 -3.08955 D242 0.12853 -0.00450 -0.02477 0.00000 -0.02478 0.10375 D243 0.02823 0.00199 0.00272 0.00000 0.00273 0.03096 D244 -3.04760 -0.00034 -0.01133 0.00000 -0.01133 -3.05893 D245 -3.13699 -0.00098 -0.00154 0.00000 -0.00154 -3.13853 D246 0.00835 0.00068 0.00027 0.00000 0.00026 0.00861 D247 0.02485 0.00475 0.01281 0.00000 0.01281 0.03766 D248 -3.11300 0.00642 0.01461 0.00000 0.01462 -3.09838 D249 -0.12139 0.00183 -0.00578 0.00000 -0.00578 -0.12717 D250 1.93144 0.00460 -0.00896 0.00000 -0.00896 1.92248 D251 -2.17093 0.00289 -0.00485 0.00000 -0.00485 -2.17579 D252 2.99932 -0.00409 -0.02070 0.00000 -0.02070 2.97861 D253 -1.23104 -0.00132 -0.02389 0.00000 -0.02389 -1.25493 D254 0.94977 -0.00303 -0.01978 0.00000 -0.01978 0.92999 D255 0.01053 0.00073 0.00123 0.00000 0.00123 0.01176 D256 -3.14050 -0.00028 0.00155 0.00000 0.00155 -3.13895 D257 -3.12729 0.00240 0.00304 0.00000 0.00304 -3.12424 D258 0.00487 0.00140 0.00337 0.00000 0.00337 0.00824 D259 3.10835 -0.00027 0.00492 0.00000 0.00492 3.11327 D260 -0.00975 -0.00080 -0.00068 0.00000 -0.00068 -0.01043 D261 -0.02382 0.00074 0.00460 0.00000 0.00460 -0.01922 D262 3.14127 0.00021 -0.00101 0.00000 -0.00100 3.14026 D263 -0.00981 -0.00057 -0.00136 0.00000 -0.00136 -0.01116 D264 3.07216 0.00143 0.01132 0.00000 0.01132 3.08348 D265 -3.12805 -0.00111 -0.00693 0.00000 -0.00693 -3.13498 D266 -0.04608 0.00090 0.00575 0.00000 0.00575 -0.04034 D267 -0.07323 -0.00005 -0.03348 0.00000 -0.03348 -0.10671 D268 1.97594 0.00067 -0.03597 0.00000 -0.03597 1.93997 D269 -2.15048 -0.00040 -0.03746 0.00000 -0.03746 -2.18794 D270 3.13231 -0.00221 -0.04719 0.00000 -0.04719 3.08512 D271 -1.10170 -0.00149 -0.04968 0.00000 -0.04968 -1.15138 D272 1.05506 -0.00256 -0.05117 0.00000 -0.05117 1.00390 D273 -1.04309 -0.00248 -0.00230 0.00000 -0.00230 -1.04539 D274 -3.13807 -0.00164 -0.00132 0.00000 -0.00132 -3.13938 D275 1.06046 -0.00065 0.00075 0.00000 0.00075 1.06121 D276 1.00912 -0.00014 -0.00445 0.00000 -0.00445 1.00467 D277 -1.08586 0.00071 -0.00347 0.00000 -0.00347 -1.08933 D278 3.11268 0.00170 -0.00140 0.00000 -0.00140 3.11127 D279 3.04679 -0.00069 -0.00717 0.00000 -0.00717 3.03961 D280 0.95181 0.00015 -0.00619 0.00000 -0.00619 0.94562 D281 -1.13284 0.00114 -0.00413 0.00000 -0.00413 -1.13697 D282 -1.16862 -0.00359 -0.00049 0.00000 -0.00049 -1.16910 D283 3.03000 -0.00359 -0.00019 0.00000 -0.00018 3.02981 D284 0.93785 -0.00364 -0.00093 0.00000 -0.00093 0.93692 D285 3.06244 0.00033 0.00004 0.00000 0.00004 3.06248 D286 0.97787 0.00033 0.00034 0.00000 0.00034 0.97821 D287 -1.11428 0.00028 -0.00040 0.00000 -0.00040 -1.11468 D288 1.02148 0.00339 0.00340 0.00000 0.00340 1.02488 D289 -1.06309 0.00338 0.00370 0.00000 0.00370 -1.05939 D290 3.12794 0.00333 0.00295 0.00000 0.00295 3.13090 D291 -1.01958 -0.00114 -0.00013 0.00000 -0.00013 -1.01972 D292 -3.11202 -0.00068 0.00127 0.00000 0.00127 -3.11075 D293 1.08856 -0.00066 -0.00049 0.00000 -0.00049 1.08807 D294 1.05512 -0.00046 -0.00318 0.00000 -0.00318 1.05194 D295 -1.03731 0.00000 -0.00177 0.00000 -0.00177 -1.03909 D296 -3.11992 0.00003 -0.00353 0.00000 -0.00353 -3.12345 D297 3.08338 0.00007 -0.00047 0.00000 -0.00047 3.08290 D298 0.99094 0.00053 0.00093 0.00000 0.00093 0.99187 D299 -1.09166 0.00055 -0.00083 0.00000 -0.00083 -1.09249 D300 -1.12047 -0.00085 0.00391 0.00000 0.00391 -1.11656 D301 3.08056 -0.00081 0.00510 0.00000 0.00510 3.08566 D302 0.99472 -0.00106 0.00276 0.00000 0.00276 0.99748 D303 3.06701 0.00004 0.00224 0.00000 0.00224 3.06925 D304 0.98485 0.00008 0.00343 0.00000 0.00343 0.98828 D305 -1.10099 -0.00016 0.00109 0.00000 0.00109 -1.09991 D306 1.04528 0.00098 0.00127 0.00000 0.00127 1.04655 D307 -1.03687 0.00102 0.00246 0.00000 0.00246 -1.03441 D308 -3.12271 0.00077 0.00012 0.00000 0.00012 -3.12260 Item Value Threshold Converged? Maximum Force 0.043134 0.000015 NO RMS Force 0.003938 0.000010 NO Maximum Displacement 0.371827 0.000060 NO RMS Displacement 0.089121 0.000040 NO Predicted change in Energy=-6.383819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 22:13:27 2016, MaxMem= 2147483648 cpu: 35.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.32D-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 -2.163279 -0.205602 0.969890 2 15 0 1.489186 -0.247274 -0.499962 3 6 0 -2.545954 -1.222417 -0.543424 4 6 0 -3.098478 -2.518644 -0.287396 5 6 0 -3.627577 -3.255356 -1.351898 6 1 0 -4.063450 -4.232603 -1.162867 7 6 0 -3.611361 -2.759699 -2.654508 8 6 0 -3.006375 -1.536523 -2.910067 9 1 0 -2.962803 -1.166427 -3.931871 10 6 0 -2.442669 -0.761312 -1.883842 11 6 0 -3.159517 -3.136753 1.117065 12 1 0 -2.322264 -2.735523 1.702416 13 6 0 -4.461734 -2.739599 1.844774 14 1 0 -4.500869 -1.659353 2.014732 15 1 0 -4.521579 -3.244551 2.819088 16 1 0 -5.333387 -3.037623 1.246254 17 6 0 -3.017889 -4.672740 1.127971 18 1 0 -3.920994 -5.164019 0.742695 19 1 0 -2.876003 -5.013780 2.161738 20 1 0 -2.164214 -5.011890 0.529310 21 6 0 -1.731698 0.521812 -2.309555 22 1 0 -1.223916 0.939047 -1.434427 23 6 0 -0.663797 0.227127 -3.386514 24 1 0 0.079938 -0.490216 -3.025376 25 1 0 -0.149232 1.157370 -3.655167 26 1 0 -1.125958 -0.168595 -4.299767 27 6 0 -2.707667 1.578456 -2.865533 28 1 0 -3.218357 1.186971 -3.756357 29 1 0 -2.151974 2.477688 -3.160173 30 1 0 -3.461373 1.865659 -2.131294 31 6 0 -2.804154 1.513231 0.661315 32 6 0 -2.034316 2.682587 0.937786 33 6 0 -2.559056 3.941646 0.616031 34 1 0 -1.959607 4.829197 0.797475 35 6 0 -3.847008 4.082088 0.105709 36 6 0 -4.642438 2.951318 -0.039687 37 1 0 -5.670198 3.056375 -0.380577 38 6 0 -4.156768 1.667090 0.241338 39 6 0 -0.729040 2.632050 1.707880 40 1 0 -0.131735 1.781746 1.284030 41 6 0 0.188630 3.856415 1.593596 42 1 0 0.324567 4.166449 0.554634 43 1 0 1.171411 3.611348 2.009450 44 1 0 -0.227201 4.698391 2.164578 45 6 0 -1.006664 2.331572 3.197880 46 1 0 -1.563835 3.174136 3.629160 47 1 0 -0.064372 2.212018 3.747656 48 1 0 -1.606611 1.423503 3.328766 49 6 0 -5.163627 0.519551 0.148564 50 1 0 -4.649049 -0.425493 0.305041 51 6 0 -6.199578 0.660606 1.283925 52 1 0 -5.702836 0.690729 2.262084 53 1 0 -6.893248 -0.191094 1.268895 54 1 0 -6.781744 1.584423 1.166681 55 6 0 -5.855968 0.414417 -1.222861 56 1 0 -6.425855 1.322845 -1.458419 57 1 0 -6.556749 -0.430902 -1.217191 58 1 0 -5.121106 0.247413 -2.017466 59 6 0 2.718471 -1.648098 -0.392622 60 6 0 3.995744 -1.479266 -0.991837 61 6 0 4.962541 -2.483324 -0.833726 62 1 0 5.949601 -2.333464 -1.267700 63 6 0 4.681877 -3.659616 -0.149193 64 6 0 3.388054 -3.879345 0.324648 65 1 0 3.152099 -4.832792 0.788835 66 6 0 2.391088 -2.905612 0.190752 67 6 0 4.358184 -0.296993 -1.892736 68 1 0 3.478068 0.341364 -1.996234 69 6 0 5.500183 0.566536 -1.327126 70 1 0 5.220286 1.017776 -0.370824 71 1 0 5.745970 1.372944 -2.031324 72 1 0 6.403935 -0.039973 -1.176701 73 6 0 4.702198 -0.790638 -3.314549 74 1 0 5.609052 -1.409273 -3.311796 75 1 0 4.878629 0.069365 -3.975104 76 1 0 3.881218 -1.389240 -3.729191 77 6 0 0.947797 -3.274394 0.511952 78 1 0 0.459916 -2.386988 0.985238 79 6 0 0.195302 -3.563142 -0.801210 80 1 0 0.249611 -2.715001 -1.492524 81 1 0 -0.860832 -3.775755 -0.613494 82 1 0 0.653890 -4.435008 -1.286704 83 6 0 0.753521 -4.414073 1.520714 84 1 0 1.071177 -5.373819 1.093394 85 1 0 -0.308674 -4.500874 1.774312 86 1 0 1.325668 -4.236243 2.439442 87 6 0 2.484876 1.234378 0.124224 88 6 0 2.446801 2.409454 -0.684198 89 6 0 3.108828 3.567552 -0.261714 90 1 0 3.067881 4.456068 -0.888039 91 6 0 3.818456 3.599415 0.933405 92 6 0 3.880351 2.451069 1.714444 93 1 0 4.456704 2.464708 2.636800 94 6 0 3.236843 1.261137 1.338989 95 6 0 1.746439 2.466543 -2.040008 96 1 0 1.432305 1.448438 -2.288314 97 6 0 0.478964 3.338179 -1.991375 98 1 0 -0.246988 2.954104 -1.266670 99 1 0 -0.003882 3.359016 -2.977191 100 1 0 0.729024 4.371659 -1.714641 101 6 0 2.691276 2.935700 -3.164365 102 1 0 2.989904 3.983816 -3.030112 103 1 0 2.182291 2.852751 -4.134204 104 1 0 3.600569 2.322811 -3.194206 105 6 0 3.462787 0.061918 2.261707 106 1 0 2.871439 -0.781800 1.902639 107 6 0 4.940260 -0.383261 2.228265 108 1 0 5.246851 -0.646303 1.213387 109 1 0 5.078009 -1.263135 2.870731 110 1 0 5.593105 0.419487 2.597697 111 6 0 3.031683 0.346343 3.714918 112 1 0 3.640655 1.140788 4.165639 113 1 0 3.160310 -0.560461 4.321088 114 1 0 1.977611 0.646096 3.762513 115 32 0 0.171385 -0.301429 1.578939 116 1 0 4.326536 4.508728 1.250204 117 1 0 -4.049987 -3.336990 -3.466722 118 1 0 -4.236655 5.068776 -0.137497 119 1 0 5.449442 -4.420260 -0.018913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760262 0.0495477 0.0414263 Leave Link 202 at Thu Feb 4 22:13:27 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9413.5053815963 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3446847106 Hartrees. Nuclear repulsion after empirical dispersion term = 9413.1606968858 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 22:13:28 2016, MaxMem= 2147483648 cpu: 3.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.84D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.63D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5756617394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 22:35:13 2016, MaxMem= 2147483648 cpu: 10404.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 22:35:14 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000496 0.000101 0.001426 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.002716 -0.000604 -0.007443 Ang= -0.91 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.55D-01 Max alpha theta= 1.828 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Feb 4 22:35:42 2016, MaxMem= 2147483648 cpu: 219.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00899531385 DIIS: error= 1.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00899531385 IErMin= 1 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.681 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=7.63D-04 OVMax= 4.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -4630.00888701748 Delta-E= 0.000108296364 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00888701748 IErMin= 1 ErrMin= 8.07D-06 ErrMax= 8.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-07 BMatP= 6.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=7.63D-04 DE= 1.08D-04 OVMax= 5.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.36D-06 CP: 1.00D+00 E= -4630.00888739507 Delta-E= -0.000000377586 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00888739507 IErMin= 1 ErrMin= 8.07D-06 ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 6.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D+00 0.542D+00 Coeff: 0.458D+00 0.542D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=1.49D-04 DE=-3.78D-07 OVMax= 6.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.16D-07 CP: 1.00D+00 9.95D-01 E= -4630.00888750847 Delta-E= -0.000000113407 Rises=F Damp=F DIIS: error= 9.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00888750847 IErMin= 1 ErrMin= 8.07D-06 ErrMax= 9.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-01 0.445D+00 0.456D+00 Coeff: 0.990D-01 0.445D+00 0.456D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=1.08D-04 DE=-1.13D-07 OVMax= 4.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.02D+00 4.42D-01 E= -4630.00888788903 Delta-E= -0.000000380558 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00888788903 IErMin= 4 ErrMin= 5.09D-06 ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 4.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-02 0.267D+00 0.369D+00 0.367D+00 Coeff: -0.353D-02 0.267D+00 0.369D+00 0.367D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=3.85D-05 DE=-3.81D-07 OVMax= 1.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.02D+00 5.84D-01 4.78D-01 E= -4630.00888801959 Delta-E= -0.000000130563 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00888801959 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-09 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-02 0.157D+00 0.224D+00 0.258D+00 0.369D+00 Coeff: -0.796D-02 0.157D+00 0.224D+00 0.258D+00 0.369D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=6.33D-06 DE=-1.31D-07 OVMax= 2.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 1.00D+00 1.02D+00 5.69D-01 5.21D-01 7.01D-01 E= -4630.00888802626 Delta-E= -0.000000006665 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00888802626 IErMin= 6 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 6.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.728D-01 0.104D+00 0.130D+00 0.262D+00 0.436D+00 Coeff: -0.488D-02 0.728D-01 0.104D+00 0.130D+00 0.262D+00 0.436D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.86D-06 DE=-6.66D-09 OVMax= 8.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.02D+00 5.66D-01 5.16D-01 7.39D-01 CP: 7.16D-01 E= -4630.00888802697 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00888802697 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.256D-01 0.361D-01 0.495D-01 0.121D+00 0.313D+00 Coeff-Com: 0.457D+00 Coeff: -0.203D-02 0.256D-01 0.361D-01 0.495D-01 0.121D+00 0.313D+00 Coeff: 0.457D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.87D-09 MaxDP=1.20D-06 DE=-7.09D-10 OVMax= 3.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.41D-09 CP: 1.00D+00 1.02D+00 5.66D-01 5.18D-01 7.32D-01 CP: 7.83D-01 7.43D-01 E= -4630.00888802726 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00888802726 IErMin= 8 ErrMin= 4.73D-08 ErrMax= 4.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-03 0.710D-02 0.993D-02 0.147D-01 0.425D-01 0.138D+00 Coeff-Com: 0.285D+00 0.504D+00 Coeff: -0.685D-03 0.710D-02 0.993D-02 0.147D-01 0.425D-01 0.138D+00 Coeff: 0.285D+00 0.504D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.29D-09 MaxDP=2.64D-07 DE=-2.95D-10 OVMax= 1.06D-06 SCF Done: E(RB97D) = -4630.00888803 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0026 KE= 4.617966058168D+03 PE=-2.975898149462D+04 EE= 1.109784585154D+04 Leave Link 502 at Thu Feb 4 22:59:29 2016, MaxMem= 2147483648 cpu: 11319.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 22:59:33 2016, MaxMem= 2147483648 cpu: 28.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 22:59:33 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 23:05:14 2016, MaxMem= 2147483648 cpu: 2714.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 6.47505225D-02 1.30417451D-01 4.47519237D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000549326 0.000453981 0.000172204 2 15 -0.000328576 0.000688061 -0.000453185 3 6 0.000201218 0.000256257 0.000044373 4 6 0.000642821 -0.000403045 -0.000098344 5 6 -0.000128291 -0.000133000 -0.000069318 6 1 -0.000095613 0.000235827 0.000023165 7 6 -0.000134313 0.000028582 0.000045073 8 6 -0.000098031 0.000170398 0.000076039 9 1 0.000043170 0.000022944 0.000155881 10 6 -0.000279430 -0.000659955 -0.000206252 11 6 -0.000638652 0.000135953 0.000097431 12 1 0.000002068 -0.000174999 0.000021349 13 6 0.000349866 0.000160009 -0.000149170 14 1 -0.000182355 -0.000271130 -0.000047402 15 1 0.000029587 0.000019324 -0.000111211 16 1 -0.000109184 0.000043143 0.000110750 17 6 0.000081336 0.000082283 0.000171251 18 1 -0.000149127 0.000040037 0.000040757 19 1 -0.000043150 0.000023510 -0.000085077 20 1 -0.000237536 0.000077594 -0.000157496 21 6 0.000074640 0.000044299 0.000385388 22 1 0.000158346 -0.000001209 -0.000264245 23 6 -0.000153884 0.000023177 0.000222597 24 1 0.000070128 0.000077337 -0.000081635 25 1 -0.000273987 0.000185496 0.000156317 26 1 -0.000095229 0.000007877 0.000096571 27 6 0.000025180 0.000200296 0.000003053 28 1 -0.000068903 0.000062869 0.000146890 29 1 0.000051097 -0.000073210 0.000005788 30 1 -0.000045031 -0.000126308 0.000104462 31 6 -0.000417744 0.000826041 -0.000543861 32 6 0.000357122 -0.000363951 -0.000495291 33 6 -0.000282574 -0.000528583 0.000122978 34 1 0.000024807 -0.000093542 0.000069685 35 6 0.000175001 -0.000017872 -0.000071934 36 6 0.000045411 0.000053692 -0.000133008 37 1 -0.000225754 -0.000051269 0.000020575 38 6 -0.000361196 0.000701232 0.000645095 39 6 0.000330986 -0.000375431 -0.000179034 40 1 -0.000016281 0.000067970 0.000131152 41 6 -0.000161000 0.000073141 0.000026854 42 1 0.000057552 0.000057636 -0.000285082 43 1 0.000072620 -0.000046015 -0.000069809 44 1 0.000012899 -0.000021906 0.000059964 45 6 -0.000022085 -0.000220880 0.000153927 46 1 -0.000015219 -0.000088603 -0.000054046 47 1 0.000103457 -0.000056004 -0.000031258 48 1 -0.000171499 0.000194563 0.000143350 49 6 -0.000210211 -0.001086677 -0.000305492 50 1 0.000340956 0.000382150 -0.000357396 51 6 0.000040771 0.000282869 0.000465330 52 1 0.000057235 -0.000008400 -0.000178981 53 1 -0.000184767 0.000092670 -0.000040059 54 1 -0.000129168 -0.000083852 -0.000089745 55 6 0.000610330 0.000087590 0.000297540 56 1 -0.000154635 -0.000260036 -0.000031547 57 1 0.000005924 0.000156453 -0.000023927 58 1 -0.000141191 0.000055953 -0.000141039 59 6 0.000507304 -0.000766466 0.000440863 60 6 0.000050953 -0.000014917 0.000242303 61 6 -0.000018838 -0.000291041 -0.000114454 62 1 0.000119748 -0.000063351 0.000196312 63 6 0.000223914 0.000148139 -0.000064276 64 6 -0.000107253 0.000145036 0.000101591 65 1 -0.000469441 0.000218701 -0.000346541 66 6 -0.000613084 0.000030770 -0.000042815 67 6 0.000141659 -0.000092613 -0.000242032 68 1 0.000203577 -0.000083415 0.000268479 69 6 -0.000145157 0.000109283 0.000330114 70 1 0.000028323 -0.000041085 0.000010627 71 1 0.000003942 -0.000132106 0.000051004 72 1 0.000147800 -0.000003251 0.000072069 73 6 -0.000179970 0.000140658 -0.000179395 74 1 0.000145284 0.000107117 0.000013585 75 1 0.000033298 -0.000113149 0.000089262 76 1 -0.000128223 0.000107484 0.000068882 77 6 -0.000069795 -0.000840645 -0.000478766 78 1 0.000128767 0.000083091 0.000806464 79 6 -0.000271682 0.000022689 -0.000025996 80 1 0.000398592 -0.000252601 -0.000228005 81 1 -0.000078292 -0.000012539 0.000116975 82 1 0.000136235 0.000307365 0.000293866 83 6 0.000198810 -0.000215635 -0.000166993 84 1 0.000198414 0.000373512 0.000219437 85 1 0.000074842 -0.000044248 -0.000142095 86 1 0.000119825 -0.000058809 -0.000214370 87 6 0.000155357 -0.000443664 -0.000661219 88 6 -0.000145283 0.000513736 0.000489946 89 6 -0.000131749 -0.000038604 -0.000087336 90 1 0.000037734 -0.000277994 0.000293153 91 6 0.000041789 -0.000279424 -0.000035814 92 6 0.000269622 0.000059034 -0.000093308 93 1 0.000167395 0.000116753 -0.000335214 94 6 -0.001017236 0.000399890 -0.000109781 95 6 -0.000291025 0.000720535 -0.000274309 96 1 0.000256671 -0.000347795 -0.000205893 97 6 0.000379226 -0.000173306 0.000455988 98 1 -0.000091904 0.000043373 -0.000186248 99 1 -0.000107174 -0.000005275 0.000033849 100 1 0.000060290 -0.000263024 -0.000072597 101 6 0.000047890 0.000041120 -0.000347122 102 1 0.000064666 -0.000210946 -0.000011822 103 1 -0.000072023 0.000025963 0.000114593 104 1 0.000034976 0.000070923 -0.000039839 105 6 -0.000133017 -0.000141702 0.000286183 106 1 0.000013231 0.000212119 0.000161937 107 6 -0.000206940 -0.000014332 -0.000531696 108 1 0.000253787 0.000236809 0.000308820 109 1 -0.000020193 0.000085529 -0.000078165 110 1 0.000095643 0.000000530 -0.000011151 111 6 -0.000133751 -0.000126370 0.000194279 112 1 0.000295848 -0.000300761 0.000053280 113 1 -0.000155088 0.000127209 -0.000093637 114 1 -0.000065507 0.000042128 -0.000062785 115 32 0.000564087 0.000279535 0.000285198 116 1 0.000094794 -0.000155358 -0.000073261 117 1 -0.000046479 0.000134728 0.000129661 118 1 -0.000098281 -0.000173547 -0.000005960 119 1 0.000143858 0.000148885 -0.000026771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086677 RMS 0.000250805 Leave Link 716 at Thu Feb 4 23:05:14 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.005052962 RMS 0.000493606 Search for a local minimum. Step number 7 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49361D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00237 0.00239 0.00250 Eigenvalues --- 0.00254 0.00265 0.00287 0.00312 0.00313 Eigenvalues --- 0.00333 0.00369 0.00370 0.00400 0.00403 Eigenvalues --- 0.00426 0.00547 0.00659 0.01116 0.01225 Eigenvalues --- 0.01231 0.01272 0.01294 0.01298 0.01314 Eigenvalues --- 0.01349 0.01369 0.01373 0.01402 0.01672 Eigenvalues --- 0.01792 0.01808 0.01827 0.01837 0.02002 Eigenvalues --- 0.02009 0.02020 0.02117 0.02122 0.02129 Eigenvalues --- 0.02130 0.02136 0.02140 0.02141 0.02161 Eigenvalues --- 0.02171 0.02174 0.02176 0.02185 0.02202 Eigenvalues --- 0.02206 0.02210 0.02224 0.02266 0.03072 Eigenvalues --- 0.03461 0.03488 0.03591 0.03651 0.03655 Eigenvalues --- 0.03758 0.03855 0.04430 0.04838 0.04844 Eigenvalues --- 0.04854 0.04854 0.04896 0.04940 0.04968 Eigenvalues --- 0.05023 0.05260 0.05353 0.05371 0.05374 Eigenvalues --- 0.05378 0.05379 0.05384 0.05386 0.05393 Eigenvalues --- 0.05398 0.05429 0.05437 0.05438 0.05446 Eigenvalues --- 0.05448 0.05463 0.05488 0.05490 0.05504 Eigenvalues --- 0.05553 0.05554 0.05563 0.05564 0.05568 Eigenvalues --- 0.05569 0.05579 0.05589 0.05593 0.05594 Eigenvalues --- 0.05599 0.05601 0.05607 0.05611 0.05626 Eigenvalues --- 0.05638 0.05641 0.05665 0.05701 0.05722 Eigenvalues --- 0.05843 0.06895 0.07718 0.08757 0.09226 Eigenvalues --- 0.12851 0.14805 0.15927 0.15984 0.15984 Eigenvalues --- 0.15993 0.15996 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 --- 0.16000 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 0.16012 Eigenvalues --- 0.16036 0.16200 0.16285 0.16647 0.16686 Eigenvalues --- 0.16785 0.16821 0.16891 0.17008 0.18027 Eigenvalues --- 0.18174 0.18218 0.18274 0.18373 0.18444 Eigenvalues --- 0.18482 0.18748 0.18996 0.20038 0.20113 Eigenvalues --- 0.21334 0.21483 0.21802 0.22057 0.22068 Eigenvalues --- 0.22077 0.22082 0.22340 0.23237 0.23324 Eigenvalues --- 0.23402 0.23428 0.23846 0.24142 0.24700 Eigenvalues --- 0.24726 0.24803 0.24811 0.24819 0.24880 Eigenvalues --- 0.24908 0.24922 0.24937 0.24958 0.24968 Eigenvalues --- 0.24990 0.24995 0.27992 0.28091 0.28187 Eigenvalues --- 0.28208 0.28222 0.28235 0.28260 0.28306 Eigenvalues --- 0.28344 0.28351 0.28447 0.28518 0.28575 Eigenvalues --- 0.28603 0.28909 0.28966 0.29015 0.29390 Eigenvalues --- 0.29422 0.29425 0.29485 0.29612 0.29671 Eigenvalues --- 0.30727 0.31347 0.31729 0.33420 0.33783 Eigenvalues --- 0.33810 0.33825 0.33839 0.33843 0.33848 Eigenvalues --- 0.33864 0.33867 0.33870 0.33872 0.33877 Eigenvalues --- 0.33881 0.33887 0.33902 0.33907 0.33914 Eigenvalues --- 0.33924 0.33937 0.33939 0.33942 0.33945 Eigenvalues --- 0.33948 0.33952 0.33954 0.33975 0.33980 Eigenvalues --- 0.33984 0.33986 0.33994 0.34005 0.34020 Eigenvalues --- 0.34032 0.34046 0.34064 0.34068 0.34118 Eigenvalues --- 0.34139 0.34171 0.34186 0.34228 0.34254 Eigenvalues --- 0.34277 0.34300 0.34324 0.34339 0.34357 Eigenvalues --- 0.34401 0.34452 0.34558 0.34602 0.34692 Eigenvalues --- 0.34745 0.34938 0.34986 0.34994 0.35011 Eigenvalues --- 0.35027 0.35064 0.35093 0.35093 0.35102 Eigenvalues --- 0.35117 0.35221 0.35255 0.35293 0.37955 Eigenvalues --- 0.38934 0.39231 0.39583 0.39884 0.40194 Eigenvalues --- 0.40376 0.40438 0.42838 0.43089 0.43200 Eigenvalues --- 0.43230 0.45054 0.45376 0.45425 0.45448 Eigenvalues --- 0.45456 0.45522 0.45598 0.45775 0.46839 Eigenvalues --- 0.46890 0.47022 0.47097 0.63878 1.38227 Eigenvalues --- 1.80116 RFO step: Lambda=-2.09414345D-03 EMin= 1.50501574D-03 Quartic linear search produced a step of -0.02225. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.08439214 RMS(Int)= 0.00067690 Iteration 2 RMS(Cart)= 0.00208717 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 ITry= 1 IFail=0 DXMaxC= 4.30D-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 3.52041 0.00095 -0.00001 0.00237 0.00236 3.52277 R2 3.51526 0.00039 -0.00003 0.00693 0.00690 3.52216 R3 4.56312 0.00084 -0.00002 0.00341 0.00339 4.56652 R4 3.52776 -0.00027 0.00001 -0.00251 -0.00250 3.52526 R5 3.57368 0.00021 0.00001 -0.00185 -0.00184 3.57184 R6 4.65247 -0.00013 0.00001 -0.00284 -0.00284 4.64964 R7 2.70636 0.00038 -0.00003 0.00498 0.00496 2.71132 R8 2.68581 0.00118 0.00000 0.00086 0.00086 2.68666 R9 2.64282 0.00006 0.00000 -0.00047 -0.00047 2.64235 R10 2.90200 0.00019 0.00000 0.00041 0.00041 2.90241 R11 2.05340 0.00025 -0.00001 0.00242 0.00241 2.05581 R12 2.63394 -0.00034 0.00000 -0.00010 -0.00010 2.63384 R13 2.62358 -0.00011 0.00000 0.00031 0.00031 2.62389 R14 2.05741 0.00019 0.00000 0.00105 0.00104 2.05846 R15 2.05533 0.00014 0.00000 0.00058 0.00057 2.05591 R16 2.65360 0.00062 -0.00001 0.00248 0.00247 2.65608 R17 2.88647 -0.00024 -0.00001 0.00151 0.00150 2.88797 R18 2.07407 0.00005 0.00000 0.00002 0.00002 2.07408 R19 2.91720 0.00003 -0.00001 0.00104 0.00103 2.91823 R20 2.91498 0.00019 0.00000 -0.00088 -0.00087 2.91411 R21 2.06780 0.00028 0.00000 0.00016 0.00016 2.06796 R22 2.07685 0.00011 0.00000 0.00071 0.00071 2.07756 R23 2.07597 0.00016 0.00000 0.00089 0.00089 2.07686 R24 2.07474 0.00016 -0.00001 0.00134 0.00133 2.07607 R25 2.07450 0.00008 0.00000 0.00044 0.00044 2.07493 R26 2.07197 -0.00025 0.00000 -0.00030 -0.00030 2.07167 R27 2.06817 0.00029 -0.00001 0.00210 0.00209 2.07027 R28 2.91967 0.00002 0.00000 0.00066 0.00066 2.92033 R29 2.91418 0.00007 0.00000 0.00100 0.00100 2.91517 R30 2.06849 0.00013 0.00000 0.00070 0.00070 2.06919 R31 2.07208 -0.00025 0.00000 0.00025 0.00025 2.07233 R32 2.07373 0.00012 0.00000 0.00050 0.00050 2.07423 R33 2.07667 0.00017 0.00000 0.00092 0.00092 2.07758 R34 2.07373 0.00009 0.00000 0.00075 0.00075 2.07448 R35 2.06116 -0.00001 -0.00001 0.00107 0.00106 2.06222 R36 2.69674 0.00138 -0.00003 0.00596 0.00593 2.70267 R37 2.69219 0.00018 -0.00003 0.00551 0.00549 2.69768 R38 2.64839 0.00072 -0.00001 0.00301 0.00299 2.65138 R39 2.86550 0.00020 0.00000 0.00088 0.00088 2.86638 R40 2.05277 0.00008 0.00000 0.00036 0.00036 2.05313 R41 2.63139 0.00003 0.00000 -0.00067 -0.00067 2.63072 R42 2.62699 0.00022 0.00000 0.00039 0.00039 2.62737 R43 2.05670 0.00019 0.00000 0.00108 0.00108 2.05778 R44 2.05584 0.00023 -0.00001 0.00120 0.00119 2.05703 R45 2.64838 0.00015 0.00000 0.00100 0.00100 2.64938 R46 2.89024 -0.00046 0.00001 -0.00208 -0.00207 2.88817 R47 2.12074 0.00009 0.00000 0.00061 0.00061 2.12135 R48 2.89951 -0.00008 0.00000 -0.00015 -0.00015 2.89937 R49 2.91989 -0.00022 0.00001 -0.00247 -0.00246 2.91743 R50 2.06495 -0.00028 0.00000 -0.00083 -0.00082 2.06412 R51 2.06910 0.00008 0.00000 0.00049 0.00049 2.06959 R52 2.07686 -0.00002 0.00000 -0.00024 -0.00024 2.07662 R53 2.07557 0.00010 0.00000 0.00048 0.00048 2.07605 R54 2.07393 0.00010 0.00000 0.00059 0.00059 2.07452 R55 2.07152 0.00024 -0.00001 0.00143 0.00143 2.07295 R56 2.05484 0.00054 0.00000 0.00011 0.00011 2.05495 R57 2.91663 0.00000 0.00000 0.00021 0.00021 2.91684 R58 2.90993 -0.00005 0.00000 -0.00054 -0.00054 2.90939 R59 2.07393 0.00018 0.00000 0.00091 0.00091 2.07484 R60 2.07595 0.00019 0.00000 0.00103 0.00103 2.07698 R61 2.07535 0.00013 0.00000 0.00085 0.00084 2.07619 R62 2.07483 0.00029 -0.00001 0.00157 0.00156 2.07639 R63 2.07499 0.00012 0.00000 0.00057 0.00057 2.07556 R64 2.06950 -0.00019 0.00001 -0.00156 -0.00156 2.06794 R65 2.68513 0.00059 0.00000 -0.00037 -0.00037 2.68477 R66 2.69168 -0.00053 0.00001 -0.00219 -0.00218 2.68950 R67 2.65090 0.00029 -0.00001 0.00186 0.00185 2.65274 R68 2.89119 0.00034 0.00000 0.00016 0.00016 2.89135 R69 2.05718 0.00019 0.00000 0.00096 0.00095 2.05813 R70 2.62599 0.00064 -0.00002 0.00329 0.00328 2.62926 R71 2.63668 0.00043 -0.00001 0.00217 0.00216 2.63884 R72 2.05686 0.00021 -0.00001 0.00115 0.00115 2.05801 R73 2.05295 0.00044 -0.00001 0.00290 0.00289 2.05583 R74 2.64563 -0.00012 0.00001 -0.00121 -0.00121 2.64443 R75 2.87975 -0.00098 0.00003 -0.00565 -0.00562 2.87413 R76 2.06389 -0.00009 -0.00001 0.00157 0.00156 2.06545 R77 2.90905 -0.00011 0.00000 0.00011 0.00011 2.90916 R78 2.91752 0.00004 0.00000 0.00052 0.00052 2.91804 R79 2.06705 0.00000 -0.00001 0.00128 0.00128 2.06833 R80 2.07578 0.00013 0.00000 0.00071 0.00071 2.07648 R81 2.07633 0.00011 0.00000 0.00069 0.00068 2.07702 R82 2.07449 0.00018 0.00000 0.00077 0.00077 2.07526 R83 2.07618 0.00015 0.00000 0.00072 0.00072 2.07690 R84 2.07376 0.00018 0.00000 0.00101 0.00101 2.07477 R85 2.11237 -0.00046 0.00001 -0.00166 -0.00165 2.11072 R86 2.91166 0.00005 0.00000 0.00001 0.00001 2.91167 R87 2.89949 0.00016 0.00000 0.00110 0.00109 2.90058 R88 2.07027 0.00007 0.00000 0.00027 0.00027 2.07054 R89 2.06652 0.00005 -0.00001 0.00101 0.00100 2.06752 R90 2.07540 0.00043 -0.00001 0.00241 0.00240 2.07780 R91 2.07407 0.00047 -0.00001 0.00279 0.00278 2.07685 R92 2.07018 -0.00004 0.00000 0.00100 0.00099 2.07117 R93 2.07271 0.00025 -0.00001 0.00138 0.00137 2.07408 R94 2.69629 -0.00012 0.00002 -0.00341 -0.00339 2.69290 R95 2.70027 -0.00038 0.00000 -0.00061 -0.00061 2.69967 R96 2.64424 0.00049 -0.00001 0.00161 0.00161 2.64585 R97 2.88577 -0.00060 0.00001 -0.00131 -0.00130 2.88447 R98 2.05574 0.00039 -0.00001 0.00203 0.00202 2.05776 R99 2.62726 0.00047 -0.00001 0.00198 0.00197 2.62923 R100 2.62703 0.00043 -0.00001 0.00256 0.00255 2.62957 R101 2.05742 0.00020 -0.00001 0.00112 0.00112 2.05854 R102 2.05547 0.00037 -0.00001 0.00166 0.00165 2.05712 R103 2.65304 0.00031 -0.00001 0.00208 0.00207 2.65511 R104 2.89109 -0.00005 0.00000 -0.00043 -0.00043 2.89066 R105 2.06739 -0.00044 0.00000 -0.00053 -0.00053 2.06686 R106 2.90834 0.00002 0.00000 0.00100 0.00100 2.90934 R107 2.91349 -0.00014 0.00000 -0.00085 -0.00085 2.91264 R108 2.06985 0.00020 -0.00001 0.00185 0.00184 2.07169 R109 2.07475 0.00008 -0.00001 0.00107 0.00107 2.07582 R110 2.07629 0.00028 -0.00001 0.00169 0.00169 2.07797 R111 2.07504 0.00022 -0.00001 0.00111 0.00111 2.07615 R112 2.07572 0.00014 0.00000 0.00068 0.00068 2.07640 R113 2.07297 0.00007 0.00000 0.00010 0.00010 2.07307 R114 2.06187 0.00021 0.00000 0.00042 0.00042 2.06229 R115 2.91669 0.00020 -0.00001 0.00137 0.00136 2.91806 R116 2.91445 -0.00002 0.00000 -0.00057 -0.00057 2.91388 R117 2.06419 0.00041 -0.00001 0.00234 0.00233 2.06652 R118 2.07519 0.00011 0.00000 0.00070 0.00070 2.07589 R119 2.07620 0.00006 0.00000 0.00055 0.00055 2.07674 R120 2.07452 0.00036 -0.00001 0.00130 0.00130 2.07582 R121 2.07550 0.00014 0.00000 0.00062 0.00062 2.07612 R122 2.07284 0.00005 0.00000 0.00077 0.00077 2.07361 A1 1.87425 0.00004 0.00001 0.00154 0.00151 1.87576 A2 1.96258 0.00235 0.00000 0.00260 0.00257 1.96515 A3 1.99502 -0.00011 -0.00002 0.00747 0.00743 2.00244 A4 1.79490 -0.00144 0.00000 0.00047 0.00046 1.79536 A5 1.86232 0.00011 -0.00003 0.00296 0.00293 1.86525 A6 1.59115 -0.00155 -0.00001 -0.00219 -0.00220 1.58895 A7 2.01312 -0.00280 -0.00005 0.00795 0.00789 2.02101 A8 2.18232 0.00342 0.00005 -0.00667 -0.00663 2.17569 A9 2.08321 -0.00069 0.00001 -0.00184 -0.00184 2.08137 A10 2.07907 0.00063 0.00000 0.00057 0.00056 2.07963 A11 2.14496 0.00011 -0.00008 0.01433 0.01426 2.15922 A12 2.05902 -0.00075 0.00008 -0.01492 -0.01484 2.04418 A13 2.08645 0.00005 0.00001 -0.00228 -0.00227 2.08419 A14 2.11721 0.00004 -0.00001 0.00132 0.00131 2.11852 A15 2.07952 -0.00009 -0.00001 0.00096 0.00095 2.08048 A16 2.08335 -0.00019 0.00000 -0.00101 -0.00100 2.08235 A17 2.09896 0.00007 0.00000 0.00004 0.00004 2.09901 A18 2.10064 0.00012 0.00000 0.00093 0.00092 2.10156 A19 2.08310 -0.00032 0.00001 -0.00170 -0.00169 2.08141 A20 2.12561 0.00054 0.00000 0.00105 0.00104 2.12666 A21 2.07447 -0.00022 0.00000 0.00064 0.00064 2.07510 A22 2.07255 -0.00031 0.00000 0.00041 0.00040 2.07294 A23 2.17635 0.00229 0.00002 -0.00230 -0.00229 2.17405 A24 2.03411 -0.00198 -0.00002 0.00174 0.00172 2.03583 A25 1.88630 -0.00017 -0.00001 0.00220 0.00217 1.88846 A26 1.94024 0.00017 -0.00004 0.00715 0.00708 1.94732 A27 1.98625 0.00021 0.00005 -0.00866 -0.00860 1.97765 A28 1.87344 -0.00003 -0.00001 0.00211 0.00208 1.87551 A29 1.86524 0.00024 -0.00001 0.00272 0.00272 1.86796 A30 1.90741 -0.00043 0.00003 -0.00498 -0.00494 1.90248 A31 1.93625 0.00024 -0.00002 0.00450 0.00448 1.94073 A32 1.92372 -0.00004 0.00001 -0.00112 -0.00111 1.92260 A33 1.92059 -0.00008 0.00000 -0.00103 -0.00102 1.91956 A34 1.89013 -0.00007 0.00001 -0.00133 -0.00132 1.88881 A35 1.90082 -0.00009 0.00000 -0.00077 -0.00077 1.90005 A36 1.89141 0.00004 0.00000 -0.00036 -0.00036 1.89105 A37 1.94718 -0.00010 0.00001 -0.00150 -0.00150 1.94569 A38 1.90484 -0.00005 0.00000 -0.00019 -0.00019 1.90466 A39 1.95587 0.00027 0.00000 0.00059 0.00059 1.95646 A40 1.87314 0.00001 -0.00001 0.00111 0.00110 1.87425 A41 1.88644 -0.00007 0.00000 -0.00024 -0.00023 1.88621 A42 1.89383 -0.00006 0.00000 0.00029 0.00029 1.89412 A43 1.88952 0.00010 0.00002 -0.00235 -0.00234 1.88718 A44 1.93454 -0.00045 -0.00001 0.00057 0.00056 1.93509 A45 1.96221 0.00027 -0.00001 0.00227 0.00225 1.96446 A46 1.88536 0.00032 0.00000 0.00003 0.00003 1.88539 A47 1.89727 0.00003 0.00000 0.00009 0.00009 1.89736 A48 1.89317 -0.00025 0.00000 -0.00067 -0.00067 1.89249 A49 1.94406 -0.00002 0.00000 0.00006 0.00006 1.94412 A50 1.91063 0.00008 0.00000 -0.00060 -0.00060 1.91004 A51 1.93669 -0.00010 0.00000 0.00042 0.00042 1.93711 A52 1.89438 0.00007 0.00000 -0.00010 -0.00010 1.89427 A53 1.90118 0.00006 0.00000 0.00072 0.00072 1.90190 A54 1.87514 -0.00008 0.00000 -0.00054 -0.00053 1.87461 A55 1.92013 -0.00005 0.00000 0.00053 0.00053 1.92066 A56 1.91537 -0.00006 0.00001 -0.00133 -0.00132 1.91405 A57 1.95525 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0.00012 -0.00015 0.02481 0.02466 -2.16328 D270 3.08512 -0.00019 -0.00019 0.02756 0.02736 3.11249 D271 -1.15138 0.00003 -0.00020 0.03008 0.02988 -1.12151 D272 1.00390 -0.00014 -0.00021 0.03083 0.03062 1.03452 D273 -1.04539 -0.00011 -0.00001 0.00373 0.00372 -1.04167 D274 -3.13938 -0.00013 -0.00001 0.00306 0.00306 -3.13633 D275 1.06121 -0.00016 0.00000 0.00130 0.00130 1.06251 D276 1.00467 0.00007 -0.00002 0.00566 0.00564 1.01031 D277 -1.08933 0.00005 -0.00001 0.00499 0.00497 -1.08435 D278 3.11127 0.00002 -0.00001 0.00322 0.00322 3.11449 D279 3.03961 0.00018 -0.00003 0.00799 0.00796 3.04757 D280 0.94562 0.00017 -0.00003 0.00732 0.00729 0.95291 D281 -1.13697 0.00013 -0.00002 0.00555 0.00553 -1.13144 D282 -1.16910 -0.00006 0.00000 0.00013 0.00013 -1.16897 D283 3.02981 -0.00008 0.00000 -0.00018 -0.00018 3.02963 D284 0.93692 -0.00006 0.00000 0.00048 0.00047 0.93739 D285 3.06248 0.00011 0.00000 0.00042 0.00042 3.06291 D286 0.97821 0.00009 0.00000 0.00011 0.00011 0.97832 D287 -1.11468 0.00011 0.00000 0.00077 0.00077 -1.11392 D288 1.02488 -0.00003 0.00001 -0.00263 -0.00261 1.02227 D289 -1.05939 -0.00005 0.00002 -0.00294 -0.00293 -1.06232 D290 3.13090 -0.00003 0.00001 -0.00228 -0.00227 3.12863 D291 -1.01972 -0.00033 0.00000 -0.00177 -0.00177 -1.02149 D292 -3.11075 -0.00029 0.00001 -0.00269 -0.00268 -3.11343 D293 1.08807 -0.00024 0.00000 -0.00114 -0.00115 1.08693 D294 1.05194 -0.00001 -0.00001 0.00129 0.00128 1.05322 D295 -1.03909 0.00003 -0.00001 0.00037 0.00037 -1.03872 D296 -3.12345 0.00008 -0.00001 0.00192 0.00190 -3.12154 D297 3.08290 0.00014 0.00000 -0.00063 -0.00063 3.08227 D298 0.99187 0.00018 0.00000 -0.00154 -0.00154 0.99033 D299 -1.09249 0.00024 0.00000 0.00000 0.00000 -1.09249 D300 -1.11656 -0.00023 0.00002 -0.00334 -0.00332 -1.11988 D301 3.08566 -0.00028 0.00002 -0.00443 -0.00441 3.08125 D302 0.99748 -0.00026 0.00001 -0.00259 -0.00258 0.99490 D303 3.06925 0.00002 0.00001 -0.00175 -0.00174 3.06750 D304 0.98828 -0.00002 0.00001 -0.00284 -0.00283 0.98545 D305 -1.09991 -0.00001 0.00000 -0.00100 -0.00100 -1.10090 D306 1.04655 0.00024 0.00001 -0.00088 -0.00087 1.04568 D307 -1.03441 0.00020 0.00001 -0.00197 -0.00196 -1.03637 D308 -3.12260 0.00021 0.00000 -0.00013 -0.00013 -3.12273 Item Value Threshold Converged? Maximum Force 0.005053 0.000015 NO RMS Force 0.000494 0.000010 NO Maximum Displacement 0.430378 0.000060 NO RMS Displacement 0.085125 0.000040 NO Predicted change in Energy=-5.536127D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Feb 4 23:05:19 2016, MaxMem= 2147483648 cpu: 39.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.62D-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 -2.160996 -0.158164 0.957504 2 15 0 1.509593 -0.232657 -0.486382 3 6 0 -2.542513 -1.206489 -0.536011 4 6 0 -3.104481 -2.498479 -0.264885 5 6 0 -3.629570 -3.248347 -1.321831 6 1 0 -4.068651 -4.222841 -1.119165 7 6 0 -3.606313 -2.772051 -2.631482 8 6 0 -2.996850 -1.553921 -2.901020 9 1 0 -2.945993 -1.200728 -3.928774 10 6 0 -2.434998 -0.764366 -1.882957 11 6 0 -3.190077 -3.113124 1.140051 12 1 0 -2.364322 -2.711120 1.741013 13 6 0 -4.507818 -2.729878 1.848167 14 1 0 -4.563338 -1.651186 2.023879 15 1 0 -4.578441 -3.240438 2.819256 16 1 0 -5.366685 -3.034519 1.233838 17 6 0 -3.045863 -4.648438 1.144272 18 1 0 -3.940022 -5.137607 0.734233 19 1 0 -2.927229 -4.995843 2.179094 20 1 0 -2.178574 -4.982783 0.563024 21 6 0 -1.711115 0.507673 -2.322790 22 1 0 -1.204892 0.931410 -1.448498 23 6 0 -0.638572 0.190130 -3.389087 24 1 0 0.097774 -0.527912 -3.013367 25 1 0 -0.115342 1.113087 -3.666532 26 1 0 -1.097846 -0.213661 -4.300581 27 6 0 -2.673281 1.566836 -2.899121 28 1 0 -3.182380 1.169163 -3.788713 29 1 0 -2.105307 2.456079 -3.202017 30 1 0 -3.429068 1.873881 -2.174275 31 6 0 -2.817534 1.553684 0.622164 32 6 0 -2.054821 2.735973 0.878898 33 6 0 -2.586247 3.987396 0.532387 34 1 0 -1.992536 4.882211 0.697410 35 6 0 -3.872423 4.111275 0.014322 36 6 0 -4.660014 2.972985 -0.116276 37 1 0 -5.688286 3.067935 -0.460584 38 6 0 -4.170615 1.695317 0.189712 39 6 0 -0.748103 2.706934 1.648575 40 1 0 -0.146309 1.852852 1.238023 41 6 0 0.165138 3.932720 1.516485 42 1 0 0.304350 4.224693 0.473191 43 1 0 1.147772 3.699751 1.940243 44 1 0 -0.255826 4.783168 2.070662 45 6 0 -1.026232 2.425170 3.140785 46 1 0 -1.588520 3.270550 3.560406 47 1 0 -0.083730 2.317545 3.693281 48 1 0 -1.622071 1.514628 3.279350 49 6 0 -5.181044 0.550682 0.121047 50 1 0 -4.671827 -0.389980 0.316923 51 6 0 -6.236017 0.728496 1.233651 52 1 0 -5.755443 0.788096 2.219046 53 1 0 -6.932238 -0.121957 1.234645 54 1 0 -6.814748 1.649527 1.079194 55 6 0 -5.851110 0.400312 -1.256892 56 1 0 -6.416436 1.301459 -1.531951 57 1 0 -6.552851 -0.444267 -1.232409 58 1 0 -5.105281 0.204076 -2.033253 59 6 0 2.693010 -1.670173 -0.371905 60 6 0 3.972172 -1.561089 -0.980414 61 6 0 4.896452 -2.604436 -0.813961 62 1 0 5.887053 -2.500914 -1.254604 63 6 0 4.571452 -3.759528 -0.109700 64 6 0 3.270827 -3.919201 0.372848 65 1 0 2.990458 -4.854814 0.851962 66 6 0 2.316891 -2.906042 0.225362 67 6 0 4.380303 -0.401239 -1.891014 68 1 0 3.532212 0.281913 -1.984134 69 6 0 5.574483 0.402988 -1.345950 70 1 0 5.335099 0.866659 -0.383839 71 1 0 5.848674 1.197025 -2.054292 72 1 0 6.449449 -0.248621 -1.212221 73 6 0 4.674676 -0.917089 -3.316382 74 1 0 5.548636 -1.581982 -3.326667 75 1 0 4.884492 -0.069029 -3.983222 76 1 0 3.816751 -1.473990 -3.715450 77 6 0 0.861260 -3.212980 0.541793 78 1 0 0.402780 -2.296609 0.986342 79 6 0 0.112958 -3.501137 -0.773900 80 1 0 0.214211 -2.666343 -1.476317 81 1 0 -0.954046 -3.667145 -0.597933 82 1 0 0.542838 -4.399614 -1.239615 83 6 0 0.624692 -4.324317 1.573759 84 1 0 0.917347 -5.302853 1.167962 85 1 0 -0.441639 -4.373316 1.822339 86 1 0 1.196352 -4.144246 2.493220 87 6 0 2.544236 1.215911 0.149063 88 6 0 2.592991 2.364218 -0.693372 89 6 0 3.281042 3.508709 -0.272576 90 1 0 3.307242 4.379059 -0.926454 91 6 0 3.931971 3.549268 0.956426 92 6 0 3.906529 2.423558 1.774002 93 1 0 4.438826 2.441636 2.723392 94 6 0 3.232674 1.248638 1.400417 95 6 0 1.951341 2.403693 -2.077789 96 1 0 1.596362 1.393816 -2.302291 97 6 0 0.730788 3.341298 -2.114903 98 1 0 -0.040971 3.024908 -1.403467 99 1 0 0.285966 3.346730 -3.119269 100 1 0 1.024791 4.371719 -1.868028 101 6 0 2.965296 2.783302 -3.174791 102 1 0 3.311877 3.820132 -3.065702 103 1 0 2.493543 2.688662 -4.162624 104 1 0 3.842037 2.124750 -3.141829 105 6 0 3.366213 0.069131 2.365207 106 1 0 2.780799 -0.770969 1.987724 107 6 0 4.831297 -0.411204 2.450433 108 1 0 5.206663 -0.710708 1.467957 109 1 0 4.900002 -1.275411 3.125085 110 1 0 5.475213 0.386821 2.845724 111 6 0 2.838793 0.403192 3.775125 112 1 0 3.434825 1.195300 4.248367 113 1 0 2.898490 -0.489887 4.412190 114 1 0 1.791544 0.728682 3.737674 115 32 0 0.172658 -0.242120 1.579166 116 1 0 4.462170 4.447050 1.271895 117 1 0 -4.041429 -3.361262 -3.437743 118 1 0 -4.267479 5.091833 -0.246834 119 1 0 5.307905 -4.549860 0.028291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756518 0.0492479 0.0413295 Leave Link 202 at Thu Feb 4 23:05:20 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9397.3811449215 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3404960409 Hartrees. Nuclear repulsion after empirical dispersion term = 9397.0406488807 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Feb 4 23:05:20 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.93D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.56D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5949624142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1493 1495 1495 1495 1495 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Feb 4 23:27:12 2016, MaxMem= 2147483648 cpu: 10461.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 4 23:27:14 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.007766 0.006011 0.007014 Ang= 1.38 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.90909345722 Leave Link 401 at Thu Feb 4 23:28:14 2016, MaxMem= 2147483648 cpu: 476.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.99045486372 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.99045486372 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.394 Goal= None Shift= 0.000 GapD= 0.394 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.15D-04 MaxDP=9.72D-03 OVMax= 1.98D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 E= -4630.00710927788 Delta-E= -0.016654414167 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00710927788 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.120D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.120D-01 0.988D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.50D-03 DE=-1.67D-02 OVMax= 2.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.98D-05 CP: 1.00D+00 9.58D-01 E= -4630.00635601732 Delta-E= 0.000753260563 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00710927788 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 5.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: -0.880D-03 0.715D+00 0.286D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: -0.269D-03 0.776D+00 0.225D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.90D-03 DE= 7.53D-04 OVMax= 1.43D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 6.70D-06 CP: 1.00D+00 9.80D-01 4.24D-01 E= -4630.00722947969 Delta-E= -0.000873462368 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00722947969 IErMin= 4 ErrMin= 5.61D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 1.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.422D+00 0.106D+00 0.473D+00 Coeff: -0.150D-02 0.422D+00 0.106D+00 0.473D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=5.15D-04 DE=-8.73D-04 OVMax= 1.90D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00719216846 Delta-E= 0.000037311233 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00719216846 IErMin= 1 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-06 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=5.15D-04 DE= 3.73D-05 OVMax= 1.83D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.52D-06 CP: 1.00D+00 E= -4630.00715963703 Delta-E= 0.000032531427 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00719216846 IErMin= 1 ErrMin= 3.35D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 4.44D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.740D+00 0.260D+00 Coeff-En: 0.823D+00 0.177D+00 Coeff: 0.782D+00 0.218D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.67D-04 DE= 3.25D-05 OVMax= 1.24D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 7.96D-01 E= -4630.00719668276 Delta-E= -0.000037045729 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00719668276 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D+00 0.885D-01 0.516D+00 Coeff: 0.396D+00 0.885D-01 0.516D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=1.89D-04 DE=-3.70D-05 OVMax= 5.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 1.00D+00 7.75D-01 1.04D+00 E= -4630.00719723863 Delta-E= -0.000000555876 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00719723863 IErMin= 4 ErrMin= 7.53D-06 ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 7.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-01-0.170D-01 0.420D+00 0.528D+00 Coeff: 0.684D-01-0.170D-01 0.420D+00 0.528D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=1.00D-04 DE=-5.56D-07 OVMax= 3.65D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 7.86D-01 1.09D+00 5.62D-01 E= -4630.00719750073 Delta-E= -0.000000262100 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00719750073 IErMin= 5 ErrMin= 2.79D-06 ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 2.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.226D-01 0.245D+00 0.373D+00 0.402D+00 Coeff: 0.256D-02-0.226D-01 0.245D+00 0.373D+00 0.402D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.83D-05 DE=-2.62D-07 OVMax= 1.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 7.88D-01 1.09D+00 6.56D-01 5.52D-01 E= -4630.00719754174 Delta-E= -0.000000041004 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00719754174 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02-0.130D-01 0.115D+00 0.184D+00 0.282D+00 0.437D+00 Coeff: -0.542D-02-0.130D-01 0.115D+00 0.184D+00 0.282D+00 0.437D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=8.39D-06 DE=-4.10D-08 OVMax= 2.94D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 7.89D-01 1.09D+00 6.38D-01 6.14D-01 CP: 6.90D-01 E= -4630.00719754631 Delta-E= -0.000000004577 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00719754631 IErMin= 7 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02-0.680D-02 0.556D-01 0.902D-01 0.156D+00 0.295D+00 Coeff-Com: 0.414D+00 Coeff: -0.374D-02-0.680D-02 0.556D-01 0.902D-01 0.156D+00 0.295D+00 Coeff: 0.414D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.25D-06 DE=-4.58D-09 OVMax= 6.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 7.89D-01 1.10D+00 6.36D-01 6.14D-01 CP: 7.03D-01 7.88D-01 E= -4630.00719754659 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00719754659 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02-0.268D-02 0.205D-01 0.335D-01 0.622D-01 0.132D+00 Coeff-Com: 0.281D+00 0.475D+00 Coeff: -0.167D-02-0.268D-02 0.205D-01 0.335D-01 0.622D-01 0.132D+00 Coeff: 0.281D+00 0.475D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=5.06D-07 DE=-2.71D-10 OVMax= 2.32D-06 SCF Done: E(RB97D) = -4630.00719755 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0026 KE= 4.617875640517D+03 PE=-2.972668175161D+04 EE= 1.108175826467D+04 Leave Link 502 at Thu Feb 4 23:55:42 2016, MaxMem= 2147483648 cpu: 13068.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Thu Feb 4 23:55:46 2016, MaxMem= 2147483648 cpu: 29.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Feb 4 23:55:46 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 00:01:13 2016, MaxMem= 2147483648 cpu: 2603.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 1.04091138D-01 1.03622359D-01 5.13093267D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000847437 0.001472939 -0.000043174 2 15 -0.000172313 0.000434994 -0.001046955 3 6 -0.001743551 0.000558760 -0.000371055 4 6 -0.001117121 -0.001813501 0.000012440 5 6 -0.000742721 -0.000160605 0.000908460 6 1 0.000060499 -0.001052597 0.001114312 7 6 0.000061212 0.000082598 0.000041966 8 6 0.000308358 -0.000349380 -0.000003033 9 1 0.000071016 -0.000157916 -0.000042410 10 6 0.000019194 0.000287101 0.000278171 11 6 0.000322064 -0.000798970 -0.000313863 12 1 -0.000045341 -0.000420002 -0.000020655 13 6 0.000383573 -0.000372823 0.000151216 14 1 0.000065323 -0.000569113 0.000233741 15 1 0.000072741 -0.000062880 0.000157758 16 1 0.000103636 -0.000084417 -0.000050442 17 6 0.000048520 0.000892650 -0.000603608 18 1 0.000330661 0.000106449 -0.000890654 19 1 -0.000042262 0.000103638 0.000073491 20 1 -0.000424323 0.000100826 -0.000093407 21 6 -0.000047322 -0.000116379 0.000010549 22 1 0.000062628 -0.000123079 0.000242280 23 6 0.000180857 0.000044427 -0.000233961 24 1 -0.000025149 0.000020557 0.000022574 25 1 0.000359897 -0.000110999 -0.000395470 26 1 -0.000067861 0.000041047 -0.000051846 27 6 -0.000080244 0.000146047 -0.000103408 28 1 0.000057521 -0.000039017 -0.000047687 29 1 0.000130787 -0.000077143 0.000092580 30 1 0.000097798 0.000154676 0.000162365 31 6 -0.000843983 -0.000449654 0.000326616 32 6 -0.000205936 -0.000001091 0.000482815 33 6 0.000323776 0.000613218 0.000032021 34 1 0.000148806 0.000096103 -0.000165293 35 6 -0.000166324 0.000029531 0.000240305 36 6 0.000088500 -0.000174137 -0.000215690 37 1 0.000158498 0.000130977 0.000048380 38 6 0.000485144 -0.000260484 -0.001040113 39 6 0.000818675 0.000976970 0.000535009 40 1 -0.000419708 -0.000004361 -0.000068665 41 6 -0.000294028 0.000024429 -0.000165309 42 1 0.000112241 -0.000193310 0.000834381 43 1 0.000242014 0.000164217 -0.000164391 44 1 0.000065121 -0.000183770 0.000165387 45 6 0.000035790 0.000033638 -0.000243075 46 1 0.000000676 0.000107855 -0.000114726 47 1 -0.000129488 -0.000018479 -0.000100048 48 1 0.000104383 -0.000287298 -0.000159309 49 6 0.000411574 0.000366633 0.000043545 50 1 0.000712169 0.000779931 -0.000571865 51 6 0.000034348 0.000010559 -0.000054871 52 1 -0.000054194 -0.000049494 0.000047245 53 1 0.000131516 -0.000092487 0.000162176 54 1 0.000026347 0.000174182 -0.000078237 55 6 -0.000170472 -0.000108243 0.000167528 56 1 0.000144869 0.000075751 -0.000124820 57 1 -0.000022851 -0.000043559 0.000073402 58 1 0.000334291 -0.000026270 0.000223341 59 6 0.000312874 -0.000594643 -0.000069806 60 6 0.000812179 -0.000337619 -0.001303590 61 6 0.000109649 -0.000388376 -0.000862004 62 1 -0.000162513 0.000098965 0.000147900 63 6 -0.000320262 -0.000013000 0.000051716 64 6 0.000838722 0.000553928 0.000371479 65 1 0.000641232 -0.000584565 0.000276121 66 6 -0.000301565 -0.000241349 -0.000170441 67 6 -0.000767102 0.000187225 -0.000319549 68 1 0.001035625 0.001084233 -0.000236001 69 6 -0.000120174 0.000378553 0.000072063 70 1 -0.000597789 -0.000069465 -0.000648312 71 1 -0.000083227 -0.000070606 -0.000166548 72 1 -0.000088362 -0.000172624 0.000078401 73 6 -0.000043400 0.000062932 -0.000030678 74 1 -0.000041704 0.000030156 -0.000163653 75 1 -0.000051913 0.000086967 0.000028882 76 1 0.000092272 -0.000138760 -0.000086103 77 6 0.000466669 0.002170391 -0.000367918 78 1 -0.000556003 0.000270707 -0.000050762 79 6 -0.000276852 0.000444553 0.000058411 80 1 -0.000116904 0.000124064 0.000039787 81 1 0.001450156 0.000093356 0.000421471 82 1 0.000099395 -0.000307191 -0.000304331 83 6 -0.000682346 -0.000193757 -0.000353966 84 1 -0.000441762 -0.000432347 -0.000204734 85 1 0.000939350 -0.000011545 -0.000081456 86 1 -0.000005512 -0.000027224 0.000240468 87 6 0.000273147 0.000340888 -0.000135561 88 6 -0.000708361 -0.000876936 -0.000269092 89 6 -0.000463971 -0.000467330 0.000036525 90 1 0.000082075 0.000256020 -0.000037177 91 6 -0.000420034 0.000253626 -0.000198717 92 6 0.000047667 0.000011231 0.000200949 93 1 -0.000285683 0.000055096 -0.000043786 94 6 0.001119411 -0.000145219 0.000911081 95 6 0.000141153 -0.001286246 0.000382991 96 1 -0.000689744 -0.000093302 0.000504979 97 6 -0.000207296 -0.000302513 -0.000162097 98 1 -0.000020490 0.000353002 -0.000083788 99 1 0.000017074 0.000045555 -0.000019244 100 1 -0.000036463 0.000253858 -0.000035884 101 6 0.000275445 -0.000243529 0.000292720 102 1 -0.000093675 0.000090061 -0.000166991 103 1 0.000168862 -0.000009771 -0.000001931 104 1 -0.000178028 -0.000459726 0.000266769 105 6 0.000584998 -0.000054297 0.000290872 106 1 0.000587054 0.000684362 0.001053664 107 6 -0.000356233 -0.000011643 -0.000290885 108 1 -0.000093583 0.000170976 0.001279482 109 1 -0.000009513 -0.000083506 0.000021116 110 1 0.000095714 0.000391839 0.000166262 111 6 0.000647312 -0.000530418 -0.000722606 112 1 0.000214150 -0.000177238 0.000328793 113 1 -0.000191740 -0.000033785 -0.000051746 114 1 0.000840143 -0.000060179 -0.000648617 115 32 -0.002909326 0.000125603 0.001428089 116 1 -0.000070332 0.000171124 0.000064429 117 1 0.000072741 -0.000158944 -0.000081658 118 1 0.000032257 0.000156446 -0.000046955 119 1 -0.000057857 -0.000197307 0.000095148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909326 RMS 0.000462499 Leave Link 716 at Fri Feb 5 00:01:13 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.015382849 RMS 0.001540856 Search for a local minimum. Step number 8 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15409D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 DE= 1.69D-03 DEPred=-5.54D-04 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.83D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -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 -0.88078. Iteration 1 RMS(Cart)= 0.07450057 RMS(Int)= 0.00053135 Iteration 2 RMS(Cart)= 0.00159220 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000077 ITry= 1 IFail=0 DXMaxC= 3.79D-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 3.52277 -0.00169 -0.00208 0.00000 -0.00208 3.52069 R2 3.52216 -0.00244 -0.00608 0.00000 -0.00608 3.51608 R3 4.56652 0.00034 -0.00299 0.00000 -0.00299 4.56353 R4 3.52526 0.00288 0.00220 0.00000 0.00220 3.52746 R5 3.57184 0.00103 0.00162 0.00000 0.00162 3.57346 R6 4.64964 0.00026 0.00250 0.00000 0.00250 4.65214 R7 2.71132 -0.00369 -0.00437 0.00000 -0.00437 2.70695 R8 2.68666 -0.00056 -0.00075 0.00000 -0.00075 2.68591 R9 2.64235 0.00162 0.00042 0.00000 0.00042 2.64276 R10 2.90241 0.00074 -0.00036 0.00000 -0.00036 2.90205 R11 2.05581 -0.00117 -0.00212 0.00000 -0.00212 2.05369 R12 2.63384 0.00065 0.00009 0.00000 0.00009 2.63393 R13 2.62389 0.00007 -0.00028 0.00000 -0.00028 2.62361 R14 2.05846 -0.00017 -0.00092 0.00000 -0.00092 2.05754 R15 2.05591 0.00002 -0.00050 0.00000 -0.00050 2.05540 R16 2.65608 -0.00104 -0.00218 0.00000 -0.00218 2.65390 R17 2.88797 0.00028 -0.00132 0.00000 -0.00132 2.88665 R18 2.07408 0.00013 -0.00002 0.00000 -0.00002 2.07407 R19 2.91823 -0.00051 -0.00091 0.00000 -0.00091 2.91732 R20 2.91411 0.00116 0.00077 0.00000 0.00077 2.91488 R21 2.06796 0.00051 -0.00014 0.00000 -0.00014 2.06782 R22 2.07756 -0.00017 -0.00063 0.00000 -0.00063 2.07693 R23 2.07686 -0.00013 -0.00078 0.00000 -0.00078 2.07607 R24 2.07607 -0.00055 -0.00117 0.00000 -0.00117 2.07490 R25 2.07493 -0.00004 -0.00038 0.00000 -0.00038 2.07455 R26 2.07167 -0.00036 0.00027 0.00000 0.00027 2.07193 R27 2.07027 -0.00012 -0.00184 0.00000 -0.00184 2.06842 R28 2.92033 -0.00015 -0.00058 0.00000 -0.00058 2.91975 R29 2.91517 -0.00022 -0.00088 0.00000 -0.00088 2.91430 R30 2.06919 -0.00001 -0.00062 0.00000 -0.00062 2.06857 R31 2.07233 0.00016 -0.00022 0.00000 -0.00022 2.07211 R32 2.07423 0.00000 -0.00044 0.00000 -0.00044 2.07379 R33 2.07758 -0.00008 -0.00081 0.00000 -0.00081 2.07677 R34 2.07448 0.00015 -0.00066 0.00000 -0.00066 2.07382 R35 2.06222 -0.00022 -0.00093 0.00000 -0.00093 2.06128 R36 2.70267 -0.00141 -0.00523 0.00000 -0.00523 2.69744 R37 2.69768 -0.00318 -0.00484 0.00000 -0.00484 2.69285 R38 2.65138 -0.00069 -0.00263 0.00000 -0.00263 2.64875 R39 2.86638 0.00021 -0.00077 0.00000 -0.00077 2.86561 R40 2.05313 0.00003 -0.00032 0.00000 -0.00032 2.05282 R41 2.63072 0.00072 0.00059 0.00000 0.00059 2.63131 R42 2.62737 0.00033 -0.00034 0.00000 -0.00034 2.62703 R43 2.05778 -0.00016 -0.00095 0.00000 -0.00095 2.05683 R44 2.05703 -0.00015 -0.00105 0.00000 -0.00105 2.05598 R45 2.64938 -0.00029 -0.00088 0.00000 -0.00088 2.64850 R46 2.88817 -0.00020 0.00182 0.00000 0.00182 2.89000 R47 2.12135 -0.00026 -0.00054 0.00000 -0.00054 2.12081 R48 2.89937 0.00028 0.00013 0.00000 0.00013 2.89949 R49 2.91743 0.00056 0.00217 0.00000 0.00217 2.91960 R50 2.06412 0.00086 0.00072 0.00000 0.00072 2.06485 R51 2.06959 0.00031 -0.00043 0.00000 -0.00043 2.06916 R52 2.07662 0.00003 0.00021 0.00000 0.00021 2.07683 R53 2.07605 -0.00004 -0.00043 0.00000 -0.00043 2.07562 R54 2.07452 -0.00007 -0.00052 0.00000 -0.00052 2.07400 R55 2.07295 -0.00028 -0.00126 0.00000 -0.00126 2.07169 R56 2.05495 0.00111 -0.00010 0.00000 -0.00010 2.05485 R57 2.91684 -0.00016 -0.00018 0.00000 -0.00018 2.91666 R58 2.90939 0.00017 0.00048 0.00000 0.00048 2.90987 R59 2.07484 -0.00007 -0.00080 0.00000 -0.00080 2.07404 R60 2.07698 -0.00015 -0.00091 0.00000 -0.00091 2.07607 R61 2.07619 -0.00017 -0.00074 0.00000 -0.00074 2.07545 R62 2.07639 -0.00017 -0.00138 0.00000 -0.00138 2.07502 R63 2.07556 -0.00002 -0.00050 0.00000 -0.00050 2.07506 R64 2.06794 0.00038 0.00137 0.00000 0.00137 2.06931 R65 2.68477 -0.00068 0.00032 0.00000 0.00032 2.68509 R66 2.68950 0.00269 0.00192 0.00000 0.00192 2.69142 R67 2.65274 -0.00101 -0.00163 0.00000 -0.00163 2.65112 R68 2.89135 -0.00210 -0.00014 0.00000 -0.00014 2.89121 R69 2.05813 -0.00010 -0.00084 0.00000 -0.00084 2.05729 R70 2.62926 -0.00165 -0.00289 0.00000 -0.00289 2.62638 R71 2.63884 -0.00112 -0.00190 0.00000 -0.00190 2.63694 R72 2.05801 -0.00019 -0.00101 0.00000 -0.00101 2.05700 R73 2.05583 -0.00078 -0.00254 0.00000 -0.00254 2.05329 R74 2.64443 0.00131 0.00106 0.00000 0.00106 2.64549 R75 2.87413 -0.00024 0.00495 0.00000 0.00495 2.87908 R76 2.06545 -0.00150 -0.00138 0.00000 -0.00138 2.06407 R77 2.90916 -0.00049 -0.00010 0.00000 -0.00010 2.90906 R78 2.91804 -0.00023 -0.00046 0.00000 -0.00046 2.91758 R79 2.06833 0.00073 -0.00113 0.00000 -0.00113 2.06720 R80 2.07648 -0.00007 -0.00062 0.00000 -0.00062 2.07586 R81 2.07702 -0.00018 -0.00060 0.00000 -0.00060 2.07641 R82 2.07526 -0.00002 -0.00068 0.00000 -0.00068 2.07458 R83 2.07690 -0.00006 -0.00063 0.00000 -0.00063 2.07626 R84 2.07477 -0.00017 -0.00089 0.00000 -0.00089 2.07388 R85 2.11072 0.00003 0.00145 0.00000 0.00145 2.11217 R86 2.91167 -0.00032 -0.00001 0.00000 -0.00001 2.91166 R87 2.90058 -0.00020 -0.00096 0.00000 -0.00096 2.89962 R88 2.07054 -0.00008 -0.00024 0.00000 -0.00024 2.07030 R89 2.06752 -0.00146 -0.00088 0.00000 -0.00088 2.06664 R90 2.07780 -0.00034 -0.00211 0.00000 -0.00211 2.07568 R91 2.07685 -0.00058 -0.00245 0.00000 -0.00245 2.07440 R92 2.07117 -0.00089 -0.00087 0.00000 -0.00087 2.07030 R93 2.07408 -0.00020 -0.00121 0.00000 -0.00121 2.07287 R94 2.69290 0.00298 0.00299 0.00000 0.00299 2.69588 R95 2.69967 -0.00021 0.00053 0.00000 0.00053 2.70020 R96 2.64585 -0.00015 -0.00142 0.00000 -0.00142 2.64443 R97 2.88447 0.00121 0.00115 0.00000 0.00115 2.88562 R98 2.05776 -0.00023 -0.00178 0.00000 -0.00178 2.05598 R99 2.62923 -0.00051 -0.00174 0.00000 -0.00174 2.62750 R100 2.62957 -0.00081 -0.00224 0.00000 -0.00224 2.62733 R101 2.05854 -0.00019 -0.00098 0.00000 -0.00098 2.05756 R102 2.05712 -0.00010 -0.00145 0.00000 -0.00145 2.05567 R103 2.65511 -0.00064 -0.00182 0.00000 -0.00182 2.65328 R104 2.89066 -0.00041 0.00038 0.00000 0.00038 2.89104 R105 2.06686 0.00024 0.00047 0.00000 0.00047 2.06733 R106 2.90934 -0.00002 -0.00088 0.00000 -0.00088 2.90846 R107 2.91264 0.00056 0.00075 0.00000 0.00075 2.91339 R108 2.07169 0.00018 -0.00162 0.00000 -0.00162 2.07007 R109 2.07582 -0.00003 -0.00094 0.00000 -0.00094 2.07488 R110 2.07797 -0.00024 -0.00148 0.00000 -0.00148 2.07649 R111 2.07615 -0.00010 -0.00097 0.00000 -0.00097 2.07518 R112 2.07640 -0.00008 -0.00060 0.00000 -0.00060 2.07580 R113 2.07307 -0.00042 -0.00008 0.00000 -0.00008 2.07298 R114 2.06229 0.00059 -0.00037 0.00000 -0.00037 2.06192 R115 2.91806 -0.00025 -0.00120 0.00000 -0.00120 2.91685 R116 2.91388 0.00067 0.00050 0.00000 0.00050 2.91438 R117 2.06652 0.00117 -0.00205 0.00000 -0.00205 2.06447 R118 2.07589 -0.00008 -0.00062 0.00000 -0.00062 2.07527 R119 2.07674 -0.00029 -0.00048 0.00000 -0.00048 2.07626 R120 2.07582 0.00010 -0.00114 0.00000 -0.00114 2.07467 R121 2.07612 -0.00001 -0.00055 0.00000 -0.00055 2.07558 R122 2.07361 -0.00080 -0.00068 0.00000 -0.00068 2.07293 A1 1.87576 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0.00000 0.00077 1.04645 D307 -1.03637 0.00001 0.00173 0.00000 0.00173 -1.03465 D308 -3.12273 -0.00026 0.00011 0.00000 0.00011 -3.12261 Item Value Threshold Converged? Maximum Force 0.015383 0.000015 NO RMS Force 0.001541 0.000010 NO Maximum Displacement 0.378894 0.000060 NO RMS Displacement 0.074961 0.000040 NO Predicted change in Energy=-1.016883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 00:01:18 2016, MaxMem= 2147483648 cpu: 34.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.19D-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 -2.163044 -0.200004 0.968471 2 15 0 1.491567 -0.245485 -0.498401 3 6 0 -2.545613 -1.220424 -0.542626 4 6 0 -3.099267 -2.516184 -0.284925 5 6 0 -3.627916 -3.254343 -1.348608 6 1 0 -4.064172 -4.231291 -1.158051 7 6 0 -3.610883 -2.760842 -2.652020 8 6 0 -3.005361 -1.538233 -2.909126 9 1 0 -2.960939 -1.170031 -3.931615 10 6 0 -2.441849 -0.761428 -1.883787 11 6 0 -3.163206 -3.134048 1.119543 12 1 0 -2.327282 -2.732819 1.706792 13 6 0 -4.467265 -2.738609 1.845022 14 1 0 -4.508312 -1.658557 2.015828 15 1 0 -4.528387 -3.244352 2.818897 16 1 0 -5.337437 -3.037327 1.244593 17 6 0 -3.021321 -4.669963 1.129455 18 1 0 -3.923415 -5.160926 0.741180 19 1 0 -2.882188 -5.011890 2.163332 20 1 0 -2.166027 -5.008486 0.532789 21 6 0 -1.729338 0.520432 -2.311070 22 1 0 -1.221715 0.938337 -1.436005 23 6 0 -0.660903 0.223127 -3.386838 24 1 0 0.081958 -0.494362 -3.024062 25 1 0 -0.145303 1.152536 -3.656456 26 1 0 -1.122746 -0.173448 -4.299920 27 6 0 -2.703674 1.577471 -2.869329 28 1 0 -3.214202 1.185354 -3.760041 29 1 0 -2.146514 2.475552 -3.164881 30 1 0 -3.457620 1.866971 -2.136140 31 6 0 -2.805787 1.518062 0.656905 32 6 0 -2.036790 2.688947 0.931160 33 6 0 -2.562332 3.947161 0.606594 34 1 0 -1.963563 4.835575 0.786180 35 6 0 -3.850085 4.085697 0.095364 36 6 0 -4.644589 2.954036 -0.048392 37 1 0 -5.672417 3.057932 -0.389671 38 6 0 -4.158469 1.670532 0.235467 39 6 0 -0.731325 2.640888 1.701203 40 1 0 -0.133491 1.790168 1.278833 41 6 0 0.185815 3.865449 1.584922 42 1 0 0.322126 4.173447 0.545458 43 1 0 1.168588 3.621769 2.001689 44 1 0 -0.230619 4.708391 2.154008 45 6 0 -1.008987 2.342476 3.191450 46 1 0 -1.566763 3.185338 3.621442 47 1 0 -0.066661 2.224279 3.741535 48 1 0 -1.608446 1.434094 3.323156 49 6 0 -5.165756 0.523321 0.145473 50 1 0 -4.651798 -0.421297 0.306539 51 6 0 -6.203972 0.668687 1.278236 52 1 0 -5.709133 0.702186 2.257313 53 1 0 -6.897950 -0.182877 1.265039 54 1 0 -6.785743 1.592257 1.156668 55 6 0 -5.855472 0.412978 -1.226827 56 1 0 -6.424837 1.320646 -1.466993 57 1 0 -6.556366 -0.432277 -1.218998 58 1 0 -5.119304 0.242536 -2.019355 59 6 0 2.715420 -1.650796 -0.390390 60 6 0 3.993028 -1.489059 -0.990791 61 6 0 4.954832 -2.497931 -0.831837 62 1 0 5.942401 -2.353569 -1.266666 63 6 0 4.668836 -3.671851 -0.145023 64 6 0 3.374084 -3.884454 0.329931 65 1 0 3.132791 -4.835930 0.795840 66 6 0 2.382177 -2.905879 0.194563 67 6 0 4.360940 -0.309293 -1.892775 68 1 0 3.484514 0.334506 -1.994912 69 6 0 5.509387 0.547268 -1.329611 70 1 0 5.234357 1.000057 -0.372537 71 1 0 5.758551 1.352308 -2.034257 72 1 0 6.409848 -0.064709 -1.181296 73 6 0 4.699004 -0.805652 -3.315106 74 1 0 5.602066 -1.429900 -3.314033 75 1 0 4.879422 0.053051 -3.976352 76 1 0 3.873460 -1.399355 -3.727894 77 6 0 0.937287 -3.267298 0.515263 78 1 0 0.452869 -2.376378 0.985245 79 6 0 0.185253 -3.555803 -0.798218 80 1 0 0.245183 -2.709064 -1.490812 81 1 0 -0.872286 -3.762858 -0.611840 82 1 0 0.640445 -4.430881 -1.281469 83 6 0 0.737921 -4.403792 1.526726 84 1 0 1.052607 -5.365803 1.101857 85 1 0 -0.324828 -4.486091 1.779776 86 1 0 1.310023 -4.225803 2.445554 87 6 0 2.492030 1.232204 0.127195 88 6 0 2.464284 2.404465 -0.685346 89 6 0 3.129426 3.560929 -0.262945 90 1 0 3.096451 4.447575 -0.892602 91 6 0 3.832117 3.593443 0.936393 92 6 0 3.883649 2.447410 1.721855 93 1 0 4.454805 2.461287 2.647558 94 6 0 3.236502 1.259262 1.346515 95 6 0 1.770917 2.459825 -2.044727 96 1 0 1.451977 1.442571 -2.290231 97 6 0 0.508638 3.339578 -2.006177 98 1 0 -0.222977 2.963349 -1.282876 99 1 0 0.030340 3.358820 -2.994316 100 1 0 0.763836 4.372852 -1.732966 101 6 0 2.724288 2.918617 -3.166081 102 1 0 3.028574 3.965556 -3.034810 103 1 0 2.219741 2.834529 -4.138186 104 1 0 3.629984 2.300101 -3.188530 105 6 0 3.451490 0.061978 2.274305 106 1 0 2.860758 -0.781162 1.912793 107 6 0 4.927964 -0.387624 2.254923 108 1 0 5.242939 -0.654718 1.243518 109 1 0 5.057542 -1.265938 2.901287 110 1 0 5.579871 0.414391 2.627689 111 6 0 3.008654 0.351902 3.722856 112 1 0 3.616192 1.145882 4.176521 113 1 0 3.129116 -0.553562 4.332767 114 1 0 1.955047 0.654882 3.760379 115 32 0 0.171513 -0.294512 1.578985 116 1 0 4.342850 4.501379 1.253117 117 1 0 -4.049112 -3.339462 -3.463590 118 1 0 -4.240380 5.071701 -0.149872 119 1 0 5.432746 -4.436131 -0.013937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759778 0.0495117 0.0414147 Leave Link 202 at Fri Feb 5 00:01:18 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9411.4269773591 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3441197603 Hartrees. Nuclear repulsion after empirical dispersion term = 9411.0828575989 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 00:01:19 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.64D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5779980934 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 00:23:12 2016, MaxMem= 2147483648 cpu: 10469.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 00:23:14 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000867 0.000708 0.000849 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.006899 -0.005303 -0.006166 Ang= -1.22 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.19D-01 Max alpha theta= 1.891 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Feb 5 00:23:45 2016, MaxMem= 2147483648 cpu: 218.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00902424589 DIIS: error= 8.85D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00902424589 IErMin= 1 ErrMin= 8.85D-06 ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.661 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=7.64D-04 OVMax= 4.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -4630.00892234224 Delta-E= 0.000101903643 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00892234224 IErMin= 1 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-07 BMatP= 6.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=7.64D-04 DE= 1.02D-04 OVMax= 6.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.35D-06 CP: 1.00D+00 E= -4630.00892298184 Delta-E= -0.000000639599 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00892298184 IErMin= 2 ErrMin= 6.76D-06 ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 6.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D+00 0.672D+00 Coeff: 0.328D+00 0.672D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.99D-07 MaxDP=1.04D-04 DE=-6.40D-07 OVMax= 4.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 1.00D+00 1.01D+00 E= -4630.00892273318 Delta-E= 0.000000248663 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00892298184 IErMin= 2 ErrMin= 6.76D-06 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-01 0.566D+00 0.393D+00 Coeff: 0.412D-01 0.566D+00 0.393D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=7.33D-05 DE= 2.49D-07 OVMax= 3.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.02D+00 4.68D-01 E= -4630.00892320650 Delta-E= -0.000000473323 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00892320650 IErMin= 4 ErrMin= 4.19D-06 ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-02 0.351D+00 0.296D+00 0.362D+00 Coeff: -0.831D-02 0.351D+00 0.296D+00 0.362D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=2.04D-05 DE=-4.73D-07 OVMax= 8.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.03D+00 5.36D-01 5.33D-01 E= -4630.00892327210 Delta-E= -0.000000065596 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00892327210 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 5.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-02 0.195D+00 0.166D+00 0.247D+00 0.400D+00 Coeff: -0.777D-02 0.195D+00 0.166D+00 0.247D+00 0.400D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=6.57D-06 DE=-6.56D-08 OVMax= 2.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 1.00D+00 1.03D+00 5.13D-01 5.68D-01 7.41D-01 E= -4630.00892327530 Delta-E= -0.000000003205 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00892327530 IErMin= 6 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-10 BMatP= 3.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.885D-01 0.740D-01 0.126D+00 0.311D+00 0.405D+00 Coeff: -0.449D-02 0.885D-01 0.740D-01 0.126D+00 0.311D+00 0.405D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.23D-06 DE=-3.21D-09 OVMax= 8.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.03D+00 5.13D-01 5.61D-01 7.89D-01 CP: 6.54D-01 E= -4630.00892327589 Delta-E= -0.000000000588 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00892327589 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-11 BMatP= 7.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.286D-01 0.231D-01 0.460D-01 0.144D+00 0.278D+00 Coeff-Com: 0.482D+00 Coeff: -0.169D-02 0.286D-01 0.231D-01 0.460D-01 0.144D+00 0.278D+00 Coeff: 0.482D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.42D-09 MaxDP=9.24D-07 DE=-5.88D-10 OVMax= 3.22D-06 SCF Done: E(RB97D) = -4630.00892328 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0026 KE= 4.617953770030D+03 PE=-2.975481760551D+04 EE= 1.109577205461D+04 Leave Link 502 at Fri Feb 5 00:45:01 2016, MaxMem= 2147483648 cpu: 10122.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 00:45:05 2016, MaxMem= 2147483648 cpu: 28.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 00:45:06 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 00:50:44 2016, MaxMem= 2147483648 cpu: 2696.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 6.94792852D-02 1.27223270D-01 4.52536724D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000374601 0.000586234 0.000140855 2 15 -0.000303133 0.000665543 -0.000515294 3 6 -0.000022424 0.000296244 -0.000003038 4 6 0.000460932 -0.000561712 -0.000082813 5 6 -0.000192183 -0.000132529 0.000044494 6 1 -0.000072080 0.000091740 0.000137106 7 6 -0.000111536 0.000034545 0.000045663 8 6 -0.000049424 0.000108030 0.000065660 9 1 0.000046688 0.000001186 0.000132339 10 6 -0.000242691 -0.000546897 -0.000148815 11 6 -0.000519668 0.000023874 0.000050657 12 1 -0.000003752 -0.000206332 0.000016728 13 6 0.000358795 0.000091840 -0.000112152 14 1 -0.000146043 -0.000310073 -0.000010136 15 1 0.000034517 0.000010180 -0.000078826 16 1 -0.000083610 0.000027938 0.000092014 17 6 0.000079052 0.000174035 0.000079354 18 1 -0.000095038 0.000041325 -0.000056233 19 1 -0.000044517 0.000033629 -0.000066281 20 1 -0.000259389 0.000084063 -0.000155714 21 6 0.000062494 0.000021490 0.000342358 22 1 0.000153147 -0.000029092 -0.000209331 23 6 -0.000103014 0.000021526 0.000159688 24 1 0.000053857 0.000070663 -0.000067120 25 1 -0.000178314 0.000141011 0.000068928 26 1 -0.000091909 0.000010937 0.000079066 27 6 0.000017551 0.000191072 -0.000013795 28 1 -0.000053063 0.000049626 0.000124520 29 1 0.000075030 -0.000083132 0.000016566 30 1 -0.000029723 -0.000092973 0.000109094 31 6 -0.000467577 0.000672067 -0.000440070 32 6 0.000302392 -0.000321384 -0.000362635 33 6 -0.000206441 -0.000389123 0.000118944 34 1 0.000039697 -0.000070971 0.000040563 35 6 0.000130132 -0.000011794 -0.000033084 36 6 0.000050902 0.000023734 -0.000144870 37 1 -0.000180260 -0.000028518 0.000023185 38 6 -0.000257295 0.000593208 0.000439458 39 6 0.000390060 -0.000211607 -0.000092129 40 1 -0.000063214 0.000060783 0.000110159 41 6 -0.000162338 0.000069896 0.000015190 42 1 0.000068518 0.000023803 -0.000135880 43 1 0.000087811 -0.000021866 -0.000087075 44 1 0.000021722 -0.000041196 0.000073513 45 6 -0.000015334 -0.000190447 0.000106241 46 1 -0.000014148 -0.000065714 -0.000061119 47 1 0.000079755 -0.000049640 -0.000039851 48 1 -0.000137532 0.000136899 0.000107447 49 6 -0.000136320 -0.000912921 -0.000262924 50 1 0.000382568 0.000430369 -0.000384143 51 6 0.000041805 0.000251805 0.000402916 52 1 0.000044046 -0.000014271 -0.000152401 53 1 -0.000146943 0.000070604 -0.000015978 54 1 -0.000110617 -0.000053113 -0.000087590 55 6 0.000518449 0.000062852 0.000281892 56 1 -0.000119326 -0.000218809 -0.000041719 57 1 0.000002678 0.000132201 -0.000012598 58 1 -0.000083544 0.000045376 -0.000097537 59 6 0.000482113 -0.000744318 0.000370153 60 6 0.000165330 -0.000085739 0.000007075 61 6 0.000009117 -0.000335150 -0.000236049 62 1 0.000084725 -0.000042215 0.000193064 63 6 0.000155722 0.000134068 -0.000055271 64 6 0.000012338 0.000193053 0.000134007 65 1 -0.000340677 0.000120686 -0.000275232 66 6 -0.000578289 -0.000007861 -0.000057471 67 6 0.000030878 -0.000062400 -0.000244903 68 1 0.000290059 0.000018225 0.000219735 69 6 -0.000149260 0.000153011 0.000282638 70 1 -0.000093838 -0.000053098 -0.000111391 71 1 -0.000005103 -0.000127401 0.000020458 72 1 0.000119987 -0.000019548 0.000076540 73 6 -0.000163803 0.000130115 -0.000162599 74 1 0.000122379 0.000099465 -0.000006639 75 1 0.000023054 -0.000090076 0.000083108 76 1 -0.000103047 0.000076729 0.000049636 77 6 0.000002689 -0.000484959 -0.000463263 78 1 0.000049328 0.000104412 0.000701433 79 6 -0.000279482 0.000070429 -0.000017993 80 1 0.000337499 -0.000205489 -0.000196407 81 1 0.000076954 -0.000020719 0.000152232 82 1 0.000129488 0.000233952 0.000222176 83 6 0.000094244 -0.000210795 -0.000185915 84 1 0.000122095 0.000277536 0.000169785 85 1 0.000168759 -0.000038924 -0.000133060 86 1 0.000104262 -0.000055567 -0.000159888 87 6 0.000192892 -0.000336095 -0.000602160 88 6 -0.000231003 0.000345425 0.000395084 89 6 -0.000191436 -0.000096417 -0.000077796 90 1 0.000046138 -0.000213580 0.000256114 91 6 -0.000015423 -0.000217503 -0.000056688 92 6 0.000254708 0.000060578 -0.000053820 93 1 0.000111848 0.000112406 -0.000303962 94 6 -0.000730207 0.000346309 0.000050187 95 6 -0.000240355 0.000495552 -0.000189552 96 1 0.000128818 -0.000307586 -0.000101281 97 6 0.000294980 -0.000181593 0.000369614 98 1 -0.000107782 0.000106774 -0.000188741 99 1 -0.000105026 0.000002234 0.000033968 100 1 0.000051878 -0.000202082 -0.000075479 101 6 0.000068402 0.000009973 -0.000273472 102 1 0.000050811 -0.000173703 -0.000030477 103 1 -0.000041704 0.000021215 0.000101686 104 1 0.000007092 0.000029582 -0.000017236 105 6 -0.000076870 -0.000133567 0.000297503 106 1 0.000077077 0.000265280 0.000266568 107 6 -0.000232899 -0.000014122 -0.000493099 108 1 0.000210252 0.000270577 0.000519307 109 1 -0.000018217 0.000064373 -0.000065772 110 1 0.000095421 0.000046959 0.000011555 111 6 -0.000050527 -0.000170487 0.000095726 112 1 0.000284355 -0.000287914 0.000086116 113 1 -0.000157382 0.000108377 -0.000089960 114 1 0.000015524 0.000044202 -0.000100826 115 32 0.000187062 0.000233199 0.000382836 116 1 0.000075827 -0.000116257 -0.000056876 117 1 -0.000031926 0.000099803 0.000104434 118 1 -0.000083546 -0.000133778 -0.000011146 119 1 0.000118901 0.000108234 -0.000011763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912921 RMS 0.000216497 Leave Link 716 at Fri Feb 5 00:50:45 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.003443495 RMS 0.000414054 Search for a local minimum. Step number 9 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41405D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00233 0.00237 0.00250 0.00253 Eigenvalues --- 0.00257 0.00279 0.00291 0.00311 0.00314 Eigenvalues --- 0.00361 0.00369 0.00399 0.00402 0.00424 Eigenvalues --- 0.00544 0.00605 0.01103 0.01139 0.01228 Eigenvalues --- 0.01235 0.01266 0.01297 0.01312 0.01327 Eigenvalues --- 0.01363 0.01369 0.01396 0.01655 0.01702 Eigenvalues --- 0.01785 0.01804 0.01825 0.01991 0.02003 Eigenvalues --- 0.02019 0.02111 0.02119 0.02127 0.02129 Eigenvalues --- 0.02132 0.02139 0.02140 0.02160 0.02170 Eigenvalues --- 0.02174 0.02175 0.02185 0.02201 0.02205 Eigenvalues --- 0.02208 0.02212 0.02225 0.02463 0.03452 Eigenvalues --- 0.03471 0.03572 0.03637 0.03651 0.03732 Eigenvalues --- 0.03759 0.03991 0.04830 0.04845 0.04850 Eigenvalues --- 0.04855 0.04894 0.04923 0.04963 0.05019 Eigenvalues --- 0.05264 0.05329 0.05362 0.05370 0.05378 Eigenvalues --- 0.05380 0.05382 0.05386 0.05388 0.05394 Eigenvalues --- 0.05405 0.05436 0.05437 0.05445 0.05448 Eigenvalues --- 0.05459 0.05484 0.05488 0.05493 0.05545 Eigenvalues --- 0.05551 0.05559 0.05564 0.05568 0.05569 Eigenvalues --- 0.05572 0.05587 0.05595 0.05595 0.05597 Eigenvalues --- 0.05601 0.05605 0.05611 0.05627 0.05638 Eigenvalues --- 0.05643 0.05666 0.05690 0.05702 0.05726 Eigenvalues --- 0.06882 0.07422 0.08008 0.09366 0.12591 Eigenvalues --- 0.12720 0.14988 0.15946 0.15972 0.15984 Eigenvalues --- 0.15984 0.15993 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 --- 0.16000 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 0.16012 0.16028 Eigenvalues --- 0.16085 0.16228 0.16330 0.16598 0.16666 Eigenvalues --- 0.16798 0.16819 0.16953 0.17042 0.18109 Eigenvalues --- 0.18174 0.18261 0.18316 0.18380 0.18433 Eigenvalues --- 0.18698 0.18975 0.19077 0.20050 0.21235 Eigenvalues --- 0.21447 0.21790 0.22008 0.22065 0.22076 Eigenvalues --- 0.22078 0.22125 0.23075 0.23304 0.23370 Eigenvalues --- 0.23419 0.23802 0.23948 0.24440 0.24651 Eigenvalues --- 0.24712 0.24803 0.24816 0.24867 0.24880 Eigenvalues --- 0.24902 0.24924 0.24948 0.24952 0.24988 Eigenvalues --- 0.24993 0.27979 0.28090 0.28186 0.28207 Eigenvalues --- 0.28222 0.28228 0.28253 0.28305 0.28343 Eigenvalues --- 0.28349 0.28447 0.28517 0.28562 0.28588 Eigenvalues --- 0.28883 0.28938 0.29015 0.29280 0.29370 Eigenvalues --- 0.29416 0.29431 0.29603 0.29670 0.30712 Eigenvalues --- 0.31346 0.31709 0.33206 0.33769 0.33786 Eigenvalues --- 0.33812 0.33825 0.33839 0.33848 0.33856 Eigenvalues --- 0.33864 0.33867 0.33871 0.33873 0.33877 Eigenvalues --- 0.33882 0.33888 0.33902 0.33907 0.33914 Eigenvalues --- 0.33925 0.33935 0.33939 0.33942 0.33947 Eigenvalues --- 0.33951 0.33954 0.33968 0.33976 0.33981 Eigenvalues --- 0.33985 0.33988 0.33997 0.34008 0.34022 Eigenvalues --- 0.34038 0.34061 0.34065 0.34081 0.34130 Eigenvalues --- 0.34150 0.34173 0.34186 0.34242 0.34263 Eigenvalues --- 0.34292 0.34299 0.34324 0.34349 0.34354 Eigenvalues --- 0.34440 0.34464 0.34568 0.34689 0.34741 Eigenvalues --- 0.34905 0.34986 0.34993 0.35009 0.35027 Eigenvalues --- 0.35053 0.35063 0.35092 0.35102 0.35117 Eigenvalues --- 0.35191 0.35254 0.35293 0.36520 0.38709 Eigenvalues --- 0.39209 0.39520 0.39683 0.40204 0.40227 Eigenvalues --- 0.40388 0.42773 0.43064 0.43123 0.43221 Eigenvalues --- 0.44960 0.45352 0.45376 0.45447 0.45452 Eigenvalues --- 0.45517 0.45593 0.45766 0.46832 0.46881 Eigenvalues --- 0.47021 0.47096 0.49470 0.78688 1.38595 Eigenvalues --- 2.14830 RFO step: Lambda=-8.19725651D-04 EMin= 2.07653557D-03 Quartic linear search produced a step of 0.03687. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.06613423 RMS(Int)= 0.00054140 Iteration 2 RMS(Cart)= 0.00135474 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001103 ITry= 1 IFail=0 DXMaxC= 2.81D-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 3.52069 0.00057 0.00001 0.00222 0.00223 3.52292 R2 3.51608 0.00005 0.00003 0.00580 0.00583 3.52191 R3 4.56353 0.00064 0.00001 0.00224 0.00225 4.56578 R4 3.52746 -0.00002 -0.00001 -0.00235 -0.00236 3.52510 R5 3.57346 0.00007 -0.00001 -0.00175 -0.00176 3.57171 R6 4.65214 -0.00016 -0.00001 -0.00699 -0.00701 4.64513 R7 2.70695 -0.00016 0.00002 0.00306 0.00309 2.71004 R8 2.68591 0.00092 0.00000 0.00175 0.00175 2.68766 R9 2.64276 0.00024 0.00000 -0.00012 -0.00013 2.64263 R10 2.90205 0.00023 0.00000 0.00066 0.00066 2.90272 R11 2.05369 0.00009 0.00001 0.00216 0.00217 2.05586 R12 2.63393 -0.00018 0.00000 -0.00013 -0.00013 2.63379 R13 2.62361 -0.00006 0.00000 0.00040 0.00040 2.62401 R14 2.05754 0.00014 0.00000 0.00111 0.00112 2.05866 R15 2.05540 0.00013 0.00000 0.00069 0.00069 2.05610 R16 2.65390 0.00042 0.00001 0.00265 0.00266 2.65656 R17 2.88665 -0.00013 0.00001 0.00135 0.00136 2.88801 R18 2.07407 0.00006 0.00000 0.00012 0.00012 2.07419 R19 2.91732 -0.00004 0.00000 0.00079 0.00079 2.91812 R20 2.91488 0.00030 0.00000 -0.00046 -0.00046 2.91441 R21 2.06782 0.00031 0.00000 0.00065 0.00065 2.06848 R22 2.07693 0.00007 0.00000 0.00072 0.00072 2.07765 R23 2.07607 0.00012 0.00000 0.00096 0.00097 2.07704 R24 2.07490 0.00008 0.00001 0.00122 0.00122 2.07612 R25 2.07455 0.00007 0.00000 0.00048 0.00049 2.07504 R26 2.07193 -0.00026 0.00000 -0.00045 -0.00045 2.07148 R27 2.06842 0.00025 0.00001 0.00219 0.00220 2.07062 R28 2.91975 0.00000 0.00000 0.00055 0.00055 2.92030 R29 2.91430 0.00003 0.00000 0.00092 0.00093 2.91522 R30 2.06857 0.00011 0.00000 0.00077 0.00077 2.06934 R31 2.07211 -0.00019 0.00000 0.00009 0.00009 2.07220 R32 2.07379 0.00011 0.00000 0.00060 0.00060 2.07439 R33 2.07677 0.00014 0.00000 0.00101 0.00102 2.07779 R34 2.07382 0.00011 0.00000 0.00081 0.00082 2.07464 R35 2.06128 -0.00003 0.00000 0.00091 0.00091 2.06220 R36 2.69744 0.00105 0.00003 0.00637 0.00641 2.70385 R37 2.69285 -0.00022 0.00002 0.00424 0.00427 2.69711 R38 2.64875 0.00055 0.00001 0.00325 0.00326 2.65201 R39 2.86561 0.00021 0.00000 0.00108 0.00108 2.86669 R40 2.05282 0.00007 0.00000 0.00042 0.00042 2.05324 R41 2.63131 0.00012 0.00000 -0.00038 -0.00039 2.63092 R42 2.62703 0.00023 0.00000 0.00061 0.00061 2.62764 R43 2.05683 0.00015 0.00000 0.00115 0.00115 2.05798 R44 2.05598 0.00018 0.00001 0.00130 0.00130 2.05728 R45 2.64850 0.00010 0.00000 0.00092 0.00092 2.64942 R46 2.89000 -0.00044 -0.00001 -0.00264 -0.00264 2.88735 R47 2.12081 0.00005 0.00000 0.00060 0.00061 2.12142 R48 2.89949 -0.00002 0.00000 -0.00018 -0.00018 2.89931 R49 2.91960 -0.00013 -0.00001 -0.00232 -0.00233 2.91727 R50 2.06485 -0.00013 0.00000 -0.00080 -0.00081 2.06404 R51 2.06916 0.00011 0.00000 0.00058 0.00058 2.06974 R52 2.07683 -0.00001 0.00000 -0.00023 -0.00023 2.07660 R53 2.07562 0.00008 0.00000 0.00054 0.00055 2.07617 R54 2.07400 0.00008 0.00000 0.00063 0.00064 2.07464 R55 2.07169 0.00018 0.00001 0.00149 0.00150 2.07319 R56 2.05485 0.00061 0.00000 0.00109 0.00109 2.05595 R57 2.91666 -0.00002 0.00000 0.00013 0.00013 2.91679 R58 2.90987 -0.00002 0.00000 -0.00050 -0.00050 2.90936 R59 2.07404 0.00016 0.00000 0.00102 0.00103 2.07507 R60 2.07607 0.00015 0.00000 0.00111 0.00112 2.07719 R61 2.07545 0.00009 0.00000 0.00087 0.00087 2.07632 R62 2.07502 0.00023 0.00001 0.00171 0.00171 2.07673 R63 2.07506 0.00010 0.00000 0.00065 0.00065 2.07571 R64 2.06931 -0.00012 -0.00001 -0.00148 -0.00149 2.06782 R65 2.68509 0.00033 0.00000 -0.00003 -0.00003 2.68505 R66 2.69142 -0.00019 -0.00001 -0.00148 -0.00149 2.68993 R67 2.65112 0.00013 0.00001 0.00174 0.00175 2.65286 R68 2.89121 0.00003 0.00000 0.00009 0.00009 2.89130 R69 2.05729 0.00016 0.00000 0.00106 0.00106 2.05836 R70 2.62638 0.00041 0.00001 0.00337 0.00339 2.62976 R71 2.63694 0.00028 0.00001 0.00226 0.00227 2.63921 R72 2.05700 0.00016 0.00001 0.00123 0.00123 2.05823 R73 2.05329 0.00030 0.00001 0.00291 0.00292 2.05621 R74 2.64549 0.00005 -0.00001 -0.00096 -0.00097 2.64452 R75 2.87908 -0.00086 -0.00002 -0.00505 -0.00508 2.87400 R76 2.06407 -0.00022 0.00001 0.00094 0.00094 2.06502 R77 2.90906 -0.00017 0.00000 -0.00023 -0.00023 2.90883 R78 2.91758 0.00001 0.00000 0.00045 0.00045 2.91803 R79 2.06720 0.00014 0.00001 0.00136 0.00136 2.06856 R80 2.07586 0.00010 0.00000 0.00077 0.00077 2.07664 R81 2.07641 0.00008 0.00000 0.00071 0.00071 2.07712 R82 2.07458 0.00016 0.00000 0.00091 0.00092 2.07549 R83 2.07626 0.00012 0.00000 0.00081 0.00082 2.07708 R84 2.07388 0.00014 0.00000 0.00108 0.00108 2.07496 R85 2.11217 -0.00040 -0.00001 -0.00210 -0.00211 2.11006 R86 2.91166 0.00002 0.00000 0.00009 0.00009 2.91176 R87 2.89962 0.00012 0.00000 0.00184 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0.01839 0.01847 -1.23426 D254 0.93178 0.00001 0.00007 0.01440 0.01447 0.94625 D255 0.01165 -0.00002 0.00000 -0.00139 -0.00139 0.01026 D256 -3.13905 -0.00004 0.00000 -0.00223 -0.00223 -3.14129 D257 -3.12443 0.00008 -0.00001 0.00057 0.00056 -3.12387 D258 0.00805 0.00005 -0.00001 -0.00027 -0.00027 0.00777 D259 3.11299 0.00001 -0.00001 -0.00188 -0.00189 3.11110 D260 -0.01033 -0.00007 0.00000 -0.00150 -0.00150 -0.01182 D261 -0.01950 0.00004 -0.00001 -0.00105 -0.00106 -0.02056 D262 3.14036 -0.00004 0.00000 -0.00066 -0.00066 3.13971 D263 -0.01102 0.00011 0.00001 0.00451 0.00451 -0.00651 D264 3.08297 0.00007 -0.00002 -0.00272 -0.00274 3.08022 D265 -3.13445 0.00002 0.00002 0.00488 0.00490 -3.12955 D266 -0.04046 -0.00001 0.00000 -0.00236 -0.00236 -0.04283 D267 -0.10416 -0.00013 0.00009 -0.00652 -0.00643 -0.11059 D268 1.94282 -0.00019 0.00011 -0.00553 -0.00542 1.93740 D269 -2.18500 -0.00027 0.00011 -0.00557 -0.00546 -2.19046 D270 3.08839 -0.00012 0.00012 0.00126 0.00138 3.08976 D271 -1.14782 -0.00018 0.00013 0.00225 0.00238 -1.14544 D272 1.00755 -0.00025 0.00013 0.00221 0.00234 1.00989 D273 -1.04495 -0.00011 0.00002 0.00903 0.00905 -1.03590 D274 -3.13902 -0.00011 0.00001 0.00869 0.00871 -3.13031 D275 1.06137 -0.00016 0.00001 0.00653 0.00653 1.06790 D276 1.00534 0.00004 0.00002 0.01133 0.01136 1.01670 D277 -1.08873 0.00005 0.00002 0.01099 0.01102 -1.07772 D278 3.11165 -0.00001 0.00001 0.00883 0.00884 3.12049 D279 3.04056 0.00015 0.00003 0.01422 0.01426 3.05482 D280 0.94649 0.00016 0.00003 0.01388 0.01392 0.96041 D281 -1.13631 0.00010 0.00002 0.01172 0.01174 -1.12457 D282 -1.16908 0.00000 0.00000 -0.00007 -0.00007 -1.16916 D283 3.02979 -0.00002 0.00000 -0.00049 -0.00050 3.02930 D284 0.93697 -0.00001 0.00000 0.00013 0.00013 0.93711 D285 3.06253 0.00005 0.00000 0.00041 0.00041 3.06295 D286 0.97823 0.00003 0.00000 -0.00001 -0.00001 0.97822 D287 -1.11459 0.00004 0.00000 0.00062 0.00062 -1.11397 D288 1.02457 -0.00003 -0.00001 -0.00305 -0.00306 1.02151 D289 -1.05974 -0.00005 -0.00001 -0.00347 -0.00348 -1.06322 D290 3.13063 -0.00004 -0.00001 -0.00284 -0.00285 3.12778 D291 -1.01993 -0.00025 -0.00001 -0.00610 -0.00611 -1.02604 D292 -3.11107 -0.00018 -0.00001 -0.00622 -0.00623 -3.11730 D293 1.08794 -0.00016 -0.00001 -0.00482 -0.00482 1.08311 D294 1.05209 -0.00011 0.00001 -0.00350 -0.00349 1.04860 D295 -1.03905 -0.00005 0.00000 -0.00361 -0.00361 -1.04266 D296 -3.12322 -0.00003 0.00001 -0.00222 -0.00221 -3.12543 D297 3.08283 0.00013 0.00000 -0.00356 -0.00356 3.07927 D298 0.99169 0.00020 -0.00001 -0.00368 -0.00368 0.98801 D299 -1.09249 0.00021 0.00000 -0.00228 -0.00228 -1.09477 D300 -1.11695 -0.00014 -0.00001 -0.00533 -0.00535 -1.12230 D301 3.08514 -0.00017 -0.00002 -0.00657 -0.00659 3.07855 D302 0.99717 -0.00018 -0.00001 -0.00517 -0.00518 0.99198 D303 3.06904 -0.00004 -0.00001 -0.00460 -0.00461 3.06443 D304 0.98794 -0.00007 -0.00001 -0.00584 -0.00585 0.98209 D305 -1.10003 -0.00008 0.00000 -0.00444 -0.00445 -1.10447 D306 1.04645 0.00021 0.00000 -0.00287 -0.00287 1.04357 D307 -1.03465 0.00017 -0.00001 -0.00411 -0.00411 -1.03876 D308 -3.12261 0.00016 0.00000 -0.00271 -0.00271 -3.12533 Item Value Threshold Converged? Maximum Force 0.003443 0.000015 NO RMS Force 0.000414 0.000010 NO Maximum Displacement 0.281267 0.000060 NO RMS Displacement 0.066546 0.000040 NO Predicted change in Energy=-3.664400D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 00:50:50 2016, MaxMem= 2147483648 cpu: 39.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.63D-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 -2.140858 -0.219083 0.969233 2 15 0 1.515283 -0.232172 -0.518623 3 6 0 -2.543652 -1.244253 -0.534831 4 6 0 -3.076175 -2.548597 -0.267019 5 6 0 -3.621411 -3.292022 -1.318502 6 1 0 -4.039233 -4.276228 -1.117703 7 6 0 -3.645790 -2.796338 -2.620893 8 6 0 -3.065582 -1.563810 -2.889882 9 1 0 -3.051610 -1.195109 -3.913451 10 6 0 -2.486499 -0.778870 -1.877570 11 6 0 -3.112430 -3.178673 1.133390 12 1 0 -2.289291 -2.751600 1.720595 13 6 0 -4.427089 -2.846204 1.872100 14 1 0 -4.518376 -1.770668 2.053808 15 1 0 -4.457564 -3.362668 2.842214 16 1 0 -5.287663 -3.179710 1.275227 17 6 0 -2.912313 -4.707847 1.123858 18 1 0 -3.794036 -5.226914 0.723693 19 1 0 -2.765783 -5.057631 2.154352 20 1 0 -2.041820 -5.006065 0.528108 21 6 0 -1.797289 0.510097 -2.323840 22 1 0 -1.266547 0.930220 -1.462198 23 6 0 -0.759824 0.222205 -3.432401 24 1 0 0.001460 -0.487731 -3.092445 25 1 0 -0.262557 1.156786 -3.718287 26 1 0 -1.246216 -0.178883 -4.331035 27 6 0 -2.794711 1.561069 -2.853405 28 1 0 -3.327927 1.166204 -3.730165 29 1 0 -2.250716 2.462489 -3.164511 30 1 0 -3.529899 1.848120 -2.099770 31 6 0 -2.830824 1.489145 0.687548 32 6 0 -2.091501 2.680856 0.971203 33 6 0 -2.650137 3.928960 0.655535 34 1 0 -2.074891 4.831954 0.840565 35 6 0 -3.940010 4.038150 0.143099 36 6 0 -4.703520 2.886877 -0.015247 37 1 0 -5.733866 2.968332 -0.357229 38 6 0 -4.186447 1.612785 0.258542 39 6 0 -0.781877 2.661271 1.736549 40 1 0 -0.167749 1.823488 1.310858 41 6 0 0.111267 3.903436 1.621468 42 1 0 0.248616 4.209896 0.582134 43 1 0 1.096569 3.681707 2.045271 44 1 0 -0.324921 4.740421 2.184281 45 6 0 -1.051940 2.352215 3.224743 46 1 0 -1.626105 3.182229 3.658873 47 1 0 -0.106526 2.250528 3.773500 48 1 0 -1.633651 1.430511 3.349923 49 6 0 -5.168256 0.446595 0.155608 50 1 0 -4.639678 -0.484217 0.350164 51 6 0 -6.250075 0.582591 1.248112 52 1 0 -5.791644 0.638857 2.244330 53 1 0 -6.925607 -0.284141 1.222170 54 1 0 -6.847851 1.491720 1.095203 55 6 0 -5.804769 0.298472 -1.238372 56 1 0 -6.387575 1.188762 -1.513019 57 1 0 -6.484458 -0.564399 -1.240397 58 1 0 -5.037819 0.132414 -2.000985 59 6 0 2.765987 -1.611198 -0.401388 60 6 0 4.035808 -1.450623 -1.018351 61 6 0 5.012238 -2.442121 -0.833231 62 1 0 5.994193 -2.298948 -1.282344 63 6 0 4.748717 -3.596957 -0.102828 64 6 0 3.458820 -3.812693 0.387216 65 1 0 3.226625 -4.750693 0.887420 66 6 0 2.454314 -2.852513 0.221675 67 6 0 4.380049 -0.295976 -1.961335 68 1 0 3.497861 0.339778 -2.069418 69 6 0 5.532903 0.584031 -1.445661 70 1 0 5.275794 1.056176 -0.492140 71 1 0 5.757659 1.375452 -2.174177 72 1 0 6.443379 -0.015548 -1.305288 73 6 0 4.694531 -0.835863 -3.373440 74 1 0 5.601363 -1.455472 -3.370003 75 1 0 4.857990 0.002767 -4.064886 76 1 0 3.864487 -1.446851 -3.752091 77 6 0 1.016791 -3.227445 0.547175 78 1 0 0.506546 -2.322358 0.956147 79 6 0 0.292187 -3.601772 -0.760112 80 1 0 0.355081 -2.787159 -1.490224 81 1 0 -0.765843 -3.817267 -0.583758 82 1 0 0.771901 -4.491960 -1.192486 83 6 0 0.838339 -4.313965 1.617247 84 1 0 1.188234 -5.287893 1.246532 85 1 0 -0.224478 -4.415630 1.865290 86 1 0 1.394988 -4.069648 2.531249 87 6 0 2.487952 1.262102 0.108599 88 6 0 2.398780 2.444435 -0.681880 89 6 0 3.039018 3.615559 -0.258158 90 1 0 2.960065 4.511831 -0.871944 91 6 0 3.776383 3.649693 0.921549 92 6 0 3.886691 2.491535 1.685410 93 1 0 4.486200 2.506021 2.594209 94 6 0 3.263181 1.290322 1.307638 95 6 0 1.656389 2.496940 -2.014225 96 1 0 1.351943 1.475657 -2.259048 97 6 0 0.378859 3.351451 -1.923481 98 1 0 -0.314562 2.958697 -1.170311 99 1 0 -0.140852 3.362626 -2.891280 100 1 0 0.623986 4.389931 -1.657064 101 6 0 2.561973 2.989150 -3.160130 102 1 0 2.847770 4.041840 -3.027793 103 1 0 2.027489 2.903409 -4.116417 104 1 0 3.479561 2.390675 -3.217950 105 6 0 3.544440 0.083024 2.203541 106 1 0 2.968951 -0.772133 1.844424 107 6 0 5.032585 -0.323778 2.134185 108 1 0 5.327964 -0.569739 1.109867 109 1 0 5.205440 -1.206435 2.764987 110 1 0 5.672350 0.491612 2.499668 111 6 0 3.136138 0.336500 3.668761 112 1 0 3.737591 1.139049 4.117548 113 1 0 3.295603 -0.575966 4.259688 114 1 0 2.076322 0.611201 3.741678 115 32 0 0.201287 -0.292430 1.557918 116 1 0 4.269116 4.567905 1.239324 117 1 0 -4.095221 -3.381121 -3.422655 118 1 0 -4.356290 5.016309 -0.093370 119 1 0 5.524880 -4.345906 0.048604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759471 0.0491370 0.0411132 Leave Link 202 at Fri Feb 5 00:50:50 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9392.1050067654 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3416750497 Hartrees. Nuclear repulsion after empirical dispersion term = 9391.7633317157 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 00:50:51 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.89D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.92D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5931130269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1507 1513 1514 1514 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 01:12:31 2016, MaxMem= 2147483648 cpu: 10365.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 01:12:32 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000482 -0.004426 -0.007735 Ang= 1.02 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91123038433 Leave Link 401 at Fri Feb 5 01:13:30 2016, MaxMem= 2147483648 cpu: 458.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.99534603617 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.99534603617 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-03 BMatP= 7.50D-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= 0.398 Goal= None Shift= 0.000 GapD= 0.398 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.05D-04 MaxDP=1.14D-02 OVMax= 1.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.05D-04 CP: 9.99D-01 E= -4630.00789220521 Delta-E= -0.012546169037 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00789220521 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 7.50D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.127D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.127D-01 0.987D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=3.00D-03 DE=-1.25D-02 OVMax= 1.61D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.49D-05 CP: 9.99D-01 9.55D-01 E= -4630.00737671977 Delta-E= 0.000515485437 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00789220521 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-04 BMatP= 9.93D-05 IDIUse=3 WtCom= 3.35D-01 WtEn= 6.65D-01 Coeff-Com: -0.113D-02 0.708D+00 0.293D+00 Coeff-En: 0.000D+00 0.790D+00 0.210D+00 Coeff: -0.378D-03 0.763D+00 0.238D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.74D-03 DE= 5.15D-04 OVMax= 9.36D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.58D-06 CP: 9.99D-01 9.80D-01 4.71D-01 E= -4630.00798959007 Delta-E= -0.000612870303 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00798959007 IErMin= 4 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 9.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.410D+00 0.117D+00 0.474D+00 Coeff: -0.158D-02 0.410D+00 0.117D+00 0.474D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=4.55D-04 DE=-6.13D-04 OVMax= 1.86D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00800906464 Delta-E= -0.000019474561 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00800906464 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=4.55D-04 DE=-1.95D-05 OVMax= 1.89D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.02D-06 CP: 1.00D+00 E= -4630.00798109820 Delta-E= 0.000027966436 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00800906464 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 3.48D-06 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.749D+00 0.251D+00 Coeff-En: 0.831D+00 0.169D+00 Coeff: 0.793D+00 0.207D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=3.37D-04 DE= 2.80D-05 OVMax= 1.27D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 8.17D-01 E= -4630.00801269077 Delta-E= -0.000031592572 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00801269077 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D+00 0.434D-01 0.622D+00 Coeff: 0.334D+00 0.434D-01 0.622D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=1.43D-04 DE=-3.16D-05 OVMax= 4.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.75D-07 CP: 1.00D+00 8.05D-01 1.08D+00 E= -4630.00801305261 Delta-E= -0.000000361837 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00801305261 IErMin= 4 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 5.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01-0.443D-01 0.502D+00 0.512D+00 Coeff: 0.298D-01-0.443D-01 0.502D+00 0.512D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=8.54D-05 DE=-3.62D-07 OVMax= 3.69D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 8.11D-01 1.14D+00 5.26D-01 E= -4630.00801329358 Delta-E= -0.000000240976 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00801329358 IErMin= 5 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02-0.351D-01 0.316D+00 0.371D+00 0.352D+00 Coeff: -0.332D-02-0.351D-01 0.316D+00 0.371D+00 0.352D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.97D-05 DE=-2.41D-07 OVMax= 8.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.13D-08 CP: 1.00D+00 8.13D-01 1.13D+00 5.81D-01 5.54D-01 E= -4630.00801333318 Delta-E= -0.000000039599 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00801333318 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02-0.186D-01 0.154D+00 0.188D+00 0.239D+00 0.443D+00 Coeff: -0.532D-02-0.186D-01 0.154D+00 0.188D+00 0.239D+00 0.443D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=5.26D-06 DE=-3.96D-08 OVMax= 1.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 8.14D-01 1.13D+00 5.77D-01 5.68D-01 CP: 7.24D-01 E= -4630.00801333581 Delta-E= -0.000000002627 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00801333581 IErMin= 7 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 2.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02-0.967D-02 0.758D-01 0.938D-01 0.134D+00 0.334D+00 Coeff-Com: 0.375D+00 Coeff: -0.359D-02-0.967D-02 0.758D-01 0.938D-01 0.134D+00 0.334D+00 Coeff: 0.375D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.66D-06 DE=-2.63D-09 OVMax= 7.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 8.14D-01 1.13D+00 5.76D-01 5.69D-01 CP: 7.69D-01 6.63D-01 E= -4630.00801333655 Delta-E= -0.000000000740 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00801333655 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02-0.395D-02 0.295D-01 0.368D-01 0.575D-01 0.167D+00 Coeff-Com: 0.265D+00 0.449D+00 Coeff: -0.161D-02-0.395D-02 0.295D-01 0.368D-01 0.575D-01 0.167D+00 Coeff: 0.265D+00 0.449D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=7.34D-07 DE=-7.40D-10 OVMax= 2.65D-06 SCF Done: E(RB97D) = -4630.00801334 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0026 KE= 4.617856904232D+03 PE=-2.971605380428D+04 EE= 1.107642555499D+04 Leave Link 502 at Fri Feb 5 01:41:42 2016, MaxMem= 2147483648 cpu: 13411.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 01:41:45 2016, MaxMem= 2147483648 cpu: 28.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 01:41:46 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 01:47:37 2016, MaxMem= 2147483648 cpu: 2803.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 8.19542778D-02 5.80574473D-02 1.64312564D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000251520 0.000401383 0.000082967 2 15 0.000321425 0.000344075 0.001363797 3 6 -0.000655502 0.000498108 0.000146990 4 6 0.000279806 -0.000442963 -0.000046140 5 6 -0.000304670 0.000085189 0.000654720 6 1 0.000064204 -0.000844204 0.000649855 7 6 0.000054055 -0.000050373 0.000104655 8 6 0.000441773 -0.000070672 -0.000128821 9 1 -0.000131200 -0.000092107 -0.000183286 10 6 0.000715729 0.001019992 0.000489986 11 6 0.000735810 -0.000565916 -0.000368081 12 1 -0.000191445 -0.000147705 -0.000063256 13 6 0.000323934 -0.000310701 0.000373021 14 1 0.000099195 -0.000568040 0.000320591 15 1 0.000065064 -0.000105910 0.000206857 16 1 0.000087314 -0.000135225 -0.000097563 17 6 -0.000064332 0.000624541 -0.000485325 18 1 0.000372218 0.000084592 -0.000598793 19 1 -0.000061817 0.000096104 0.000067170 20 1 -0.000531480 0.000373491 -0.000379409 21 6 -0.000281411 -0.000172726 -0.000316524 22 1 -0.000268586 0.000064395 0.000225608 23 6 0.000580414 -0.000116922 -0.000663915 24 1 0.000273927 0.000197516 -0.000322221 25 1 0.000463991 -0.000268911 -0.000266301 26 1 0.000253239 -0.000037806 -0.000180345 27 6 0.000048534 -0.000142914 -0.000034474 28 1 0.000094637 -0.000031842 -0.000139623 29 1 -0.000043948 0.000141771 0.000024388 30 1 0.000582087 0.000138733 0.000695952 31 6 -0.000359688 -0.000724515 0.001112442 32 6 -0.000276182 -0.000103435 0.000369813 33 6 0.000097956 0.000915133 -0.000156375 34 1 0.000200637 0.000195375 -0.000157882 35 6 -0.000117840 0.000026418 0.000265001 36 6 0.000017786 -0.000209552 -0.000441626 37 1 0.000178078 0.000277830 0.000097808 38 6 0.000304630 -0.000251761 -0.001424308 39 6 0.000852412 0.001352066 0.000864877 40 1 -0.000552338 -0.000003677 -0.000426604 41 6 -0.000581735 -0.000394664 -0.000138763 42 1 0.000001351 -0.000159261 -0.000238412 43 1 -0.000073454 0.000112574 -0.000079103 44 1 0.000021239 -0.000166616 -0.000033386 45 6 0.000170289 0.000785349 -0.000012267 46 1 0.000038922 0.000146067 -0.000068893 47 1 -0.000095344 0.000104010 -0.000038505 48 1 0.000238964 -0.000195553 -0.000037937 49 6 0.000040102 0.000527233 -0.000103143 50 1 0.000037955 0.000289859 -0.000747697 51 6 -0.000016618 -0.000072804 -0.000067794 52 1 -0.000073297 -0.000063032 0.000101526 53 1 0.000208035 -0.000146424 0.000185313 54 1 0.000005540 0.000259964 -0.000113874 55 6 -0.000437836 -0.000075863 0.000340389 56 1 0.000227480 -0.000074813 -0.000272859 57 1 0.000000294 -0.000111495 0.000048838 58 1 -0.000661287 -0.000103751 -0.000331317 59 6 -0.000007905 0.000101323 0.000919232 60 6 -0.000178597 0.000453935 -0.000299563 61 6 -0.000337869 0.000466082 -0.000123322 62 1 -0.000196341 0.000117016 -0.000044347 63 6 -0.000149285 -0.000314683 0.000263233 64 6 0.000597442 0.000369971 0.000283115 65 1 0.000766932 -0.000630025 0.000407894 66 6 -0.000007593 0.000176389 0.000269426 67 6 -0.000453748 -0.000157750 -0.000419522 68 1 -0.000494351 -0.000646696 -0.000656979 69 6 -0.000079694 -0.000175250 0.000098407 70 1 -0.000228044 -0.000040463 -0.000045053 71 1 -0.000080730 0.000085129 -0.000072889 72 1 -0.000089659 -0.000161480 -0.000026000 73 6 0.000003126 0.000117023 0.000171191 74 1 -0.000096033 -0.000011416 -0.000149870 75 1 -0.000015139 0.000113766 -0.000028237 76 1 0.000152075 -0.000146848 -0.000117141 77 6 0.000405478 0.002799092 -0.000650785 78 1 -0.000620317 0.000790438 0.000074283 79 6 -0.000357371 -0.000254236 0.000392340 80 1 0.000052288 -0.000027504 0.000158392 81 1 0.000083695 -0.000555928 0.000183927 82 1 -0.000196427 -0.000455306 -0.000337215 83 6 -0.000356809 -0.000048070 -0.000098261 84 1 -0.000551110 -0.000560303 -0.000263648 85 1 0.000301485 0.000006055 0.000063807 86 1 -0.000119449 -0.000037790 0.000338649 87 6 -0.000132474 0.000674422 0.000498709 88 6 -0.000184950 -0.000659357 0.000131102 89 6 0.000126649 -0.000143030 0.000039345 90 1 0.000012977 0.000372436 -0.000180565 91 6 -0.000216057 0.000351584 0.000040653 92 6 -0.000016831 -0.000026462 0.000438251 93 1 -0.000293191 0.000010416 0.000280488 94 6 0.001365409 -0.000054624 0.000103235 95 6 -0.000048305 -0.001111953 0.000149345 96 1 -0.000495289 0.000059696 0.000533966 97 6 -0.000106414 0.000150498 0.000100804 98 1 0.000199188 -0.000206564 0.000663262 99 1 0.000219811 0.000081747 -0.000313682 100 1 -0.000084320 0.000359036 0.000199571 101 6 -0.000048364 0.000058221 0.000281408 102 1 -0.000068928 0.000217324 -0.000174980 103 1 0.000170546 -0.000055538 0.000003142 104 1 0.000179208 0.000067690 0.000127746 105 6 -0.001099336 0.000432699 0.000055092 106 1 -0.000280160 -0.000662065 -0.000378732 107 6 0.000105597 -0.000204792 0.000023016 108 1 -0.000305667 -0.000280297 -0.001030814 109 1 -0.000106604 -0.000101496 0.000154879 110 1 -0.000016724 0.000056631 -0.000011037 111 6 -0.000129661 -0.000061849 -0.000368941 112 1 -0.000185800 0.000186640 0.000033538 113 1 0.000098992 -0.000090242 -0.000021899 114 1 0.000096284 -0.000115730 0.000077593 115 32 0.001115036 -0.002677563 -0.001336737 116 1 -0.000148598 0.000196184 0.000077249 117 1 0.000107712 -0.000211019 -0.000128867 118 1 0.000059841 0.000222730 -0.000046884 119 1 -0.000103118 -0.000307458 0.000061942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799092 RMS 0.000424871 Leave Link 716 at Fri Feb 5 01:47:38 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.009791027 RMS 0.001237842 Search for a local minimum. Step number 10 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12378D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 DE= 9.10D-04 DEPred=-3.66D-04 R=-2.48D+00 Trust test=-2.48D+00 RLast= 2.17D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -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 -0.82224. Iteration 1 RMS(Cart)= 0.05472319 RMS(Int)= 0.00037127 Iteration 2 RMS(Cart)= 0.00087716 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000161 ITry= 1 IFail=0 DXMaxC= 2.31D-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 3.52292 -0.00157 -0.00183 0.00000 -0.00183 3.52109 R2 3.52191 -0.00222 -0.00480 0.00000 -0.00480 3.51712 R3 4.56578 -0.00280 -0.00185 0.00000 -0.00185 4.56393 R4 3.52510 -0.00077 0.00194 0.00000 0.00194 3.52704 R5 3.57171 -0.00086 0.00144 0.00000 0.00144 3.57315 R6 4.64513 0.00085 0.00576 0.00000 0.00576 4.65089 R7 2.71004 -0.00265 -0.00254 0.00000 -0.00254 2.70750 R8 2.68766 -0.00168 -0.00144 0.00000 -0.00144 2.68622 R9 2.64263 0.00106 0.00011 0.00000 0.00011 2.64274 R10 2.90272 0.00063 -0.00055 0.00000 -0.00055 2.90217 R11 2.05586 -0.00090 -0.00178 0.00000 -0.00178 2.05408 R12 2.63379 0.00095 0.00011 0.00000 0.00011 2.63390 R13 2.62401 0.00029 -0.00033 0.00000 -0.00033 2.62368 R14 2.05866 -0.00025 -0.00092 0.00000 -0.00092 2.05774 R15 2.05610 -0.00014 -0.00057 0.00000 -0.00057 2.05553 R16 2.65656 -0.00101 -0.00219 0.00000 -0.00219 2.65437 R17 2.88801 0.00071 -0.00112 0.00000 -0.00112 2.88689 R18 2.07419 -0.00005 -0.00010 0.00000 -0.00010 2.07409 R19 2.91812 -0.00061 -0.00065 0.00000 -0.00065 2.91747 R20 2.91441 0.00113 0.00038 0.00000 0.00038 2.91479 R21 2.06848 0.00050 -0.00054 0.00000 -0.00054 2.06794 R22 2.07765 -0.00024 -0.00059 0.00000 -0.00059 2.07706 R23 2.07704 -0.00016 -0.00080 0.00000 -0.00080 2.07625 R24 2.07612 -0.00049 -0.00101 0.00000 -0.00101 2.07511 R25 2.07504 -0.00004 -0.00040 0.00000 -0.00040 2.07464 R26 2.07148 -0.00052 0.00037 0.00000 0.00037 2.07185 R27 2.07062 -0.00033 -0.00181 0.00000 -0.00181 2.06881 R28 2.92030 0.00000 -0.00045 0.00000 -0.00045 2.91984 R29 2.91522 -0.00031 -0.00076 0.00000 -0.00076 2.91446 R30 2.06934 0.00042 -0.00063 0.00000 -0.00063 2.06871 R31 2.07220 0.00038 -0.00008 0.00000 -0.00008 2.07212 R32 2.07439 -0.00027 -0.00050 0.00000 -0.00050 2.07389 R33 2.07779 -0.00017 -0.00084 0.00000 -0.00084 2.07696 R34 2.07464 -0.00013 -0.00067 0.00000 -0.00067 2.07397 R35 2.06220 -0.00091 -0.00075 0.00000 -0.00075 2.06145 R36 2.70385 -0.00253 -0.00527 0.00000 -0.00527 2.69858 R37 2.69711 -0.00092 -0.00351 0.00000 -0.00351 2.69360 R38 2.65201 -0.00127 -0.00268 0.00000 -0.00268 2.64933 R39 2.86669 0.00017 -0.00089 0.00000 -0.00089 2.86580 R40 2.05324 -0.00002 -0.00035 0.00000 -0.00035 2.05289 R41 2.63092 0.00034 0.00032 0.00000 0.00032 2.63124 R42 2.62764 0.00016 -0.00050 0.00000 -0.00050 2.62714 R43 2.05798 -0.00023 -0.00095 0.00000 -0.00095 2.05703 R44 2.05728 -0.00016 -0.00107 0.00000 -0.00107 2.05621 R45 2.64942 -0.00025 -0.00076 0.00000 -0.00076 2.64866 R46 2.88735 0.00069 0.00217 0.00000 0.00217 2.88953 R47 2.12142 -0.00046 -0.00050 0.00000 -0.00050 2.12092 R48 2.89931 0.00008 0.00015 0.00000 0.00015 2.89946 R49 2.91727 0.00025 0.00192 0.00000 0.00192 2.91919 R50 2.06404 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D253 -1.23426 -0.00014 -0.01519 0.00000 -0.01519 -1.24945 D254 0.94625 -0.00020 -0.01190 0.00000 -0.01190 0.93435 D255 0.01026 -0.00011 0.00115 0.00000 0.00115 0.01140 D256 -3.14129 0.00008 0.00184 0.00000 0.00184 -3.13945 D257 -3.12387 0.00002 -0.00046 0.00000 -0.00046 -3.12433 D258 0.00777 0.00022 0.00023 0.00000 0.00023 0.00800 D259 3.11110 0.00052 0.00156 0.00000 0.00156 3.11266 D260 -0.01182 0.00012 0.00123 0.00000 0.00123 -0.01059 D261 -0.02056 0.00032 0.00087 0.00000 0.00087 -0.01969 D262 3.13971 -0.00008 0.00054 0.00000 0.00054 3.14025 D263 -0.00651 0.00011 -0.00371 0.00000 -0.00371 -0.01022 D264 3.08022 0.00137 0.00226 0.00000 0.00226 3.08248 D265 -3.12955 -0.00029 -0.00403 0.00000 -0.00403 -3.13358 D266 -0.04283 0.00097 0.00194 0.00000 0.00194 -0.04088 D267 -0.11059 0.00053 0.00528 0.00000 0.00529 -0.10530 D268 1.93740 0.00130 0.00446 0.00000 0.00446 1.94186 D269 -2.19046 0.00085 0.00449 0.00000 0.00449 -2.18597 D270 3.08976 -0.00076 -0.00113 0.00000 -0.00113 3.08863 D271 -1.14544 0.00001 -0.00196 0.00000 -0.00196 -1.14740 D272 1.00989 -0.00045 -0.00193 0.00000 -0.00193 1.00796 D273 -1.03590 -0.00047 -0.00744 0.00000 -0.00744 -1.04334 D274 -3.13031 -0.00035 -0.00716 0.00000 -0.00716 -3.13747 D275 1.06790 -0.00026 -0.00537 0.00000 -0.00537 1.06253 D276 1.01670 0.00013 -0.00934 0.00000 -0.00934 1.00736 D277 -1.07772 0.00024 -0.00906 0.00000 -0.00906 -1.08677 D278 3.12049 0.00034 -0.00727 0.00000 -0.00727 3.11322 D279 3.05482 -0.00007 -0.01172 0.00000 -0.01172 3.04310 D280 0.96041 0.00005 -0.01144 0.00000 -0.01144 0.94896 D281 -1.12457 0.00014 -0.00965 0.00000 -0.00965 -1.13422 D282 -1.16916 -0.00017 0.00006 0.00000 0.00006 -1.16910 D283 3.02930 -0.00018 0.00041 0.00000 0.00041 3.02970 D284 0.93711 -0.00025 -0.00011 0.00000 -0.00011 0.93700 D285 3.06295 -0.00008 -0.00034 0.00000 -0.00034 3.06261 D286 0.97822 -0.00009 0.00001 0.00000 0.00001 0.97822 D287 -1.11397 -0.00016 -0.00051 0.00000 -0.00051 -1.11448 D288 1.02151 0.00043 0.00251 0.00000 0.00251 1.02402 D289 -1.06322 0.00042 0.00286 0.00000 0.00286 -1.06036 D290 3.12778 0.00035 0.00234 0.00000 0.00234 3.13012 D291 -1.02604 -0.00020 0.00502 0.00000 0.00502 -1.02102 D292 -3.11730 -0.00016 0.00512 0.00000 0.00512 -3.11218 D293 1.08311 -0.00017 0.00397 0.00000 0.00397 1.08708 D294 1.04860 0.00016 0.00287 0.00000 0.00287 1.05147 D295 -1.04266 0.00020 0.00297 0.00000 0.00297 -1.03969 D296 -3.12543 0.00019 0.00182 0.00000 0.00182 -3.12362 D297 3.07927 0.00006 0.00293 0.00000 0.00293 3.08220 D298 0.98801 0.00010 0.00303 0.00000 0.00303 0.99103 D299 -1.09477 0.00009 0.00188 0.00000 0.00188 -1.09289 D300 -1.12230 -0.00019 0.00440 0.00000 0.00440 -1.11790 D301 3.07855 -0.00017 0.00542 0.00000 0.00542 3.08397 D302 0.99198 -0.00026 0.00426 0.00000 0.00426 0.99625 D303 3.06443 0.00021 0.00379 0.00000 0.00379 3.06822 D304 0.98209 0.00023 0.00481 0.00000 0.00481 0.98690 D305 -1.10447 0.00014 0.00366 0.00000 0.00366 -1.10082 D306 1.04357 0.00002 0.00236 0.00000 0.00236 1.04594 D307 -1.03876 0.00003 0.00338 0.00000 0.00338 -1.03538 D308 -3.12533 -0.00005 0.00223 0.00000 0.00223 -3.12310 Item Value Threshold Converged? Maximum Force 0.009791 0.000015 NO RMS Force 0.001238 0.000010 NO Maximum Displacement 0.231034 0.000060 NO RMS Displacement 0.054728 0.000040 NO Predicted change in Energy=-4.630002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 01:47:43 2016, MaxMem= 2147483648 cpu: 40.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.16D-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 -2.159062 -0.203587 0.968677 2 15 0 1.495824 -0.243073 -0.502006 3 6 0 -2.545280 -1.224648 -0.541316 4 6 0 -3.095171 -2.521994 -0.281933 5 6 0 -3.626820 -3.260944 -1.343555 6 1 0 -4.059806 -4.239231 -1.151253 7 6 0 -3.617201 -2.766843 -2.646802 8 6 0 -3.016177 -1.542401 -2.905936 9 1 0 -2.977207 -1.173948 -3.928627 10 6 0 -2.449842 -0.764290 -1.882803 11 6 0 -3.154136 -3.142232 1.121775 12 1 0 -2.320400 -2.736404 1.708997 13 6 0 -4.460260 -2.758053 1.849741 14 1 0 -4.510281 -1.678639 2.022569 15 1 0 -4.515906 -3.265904 2.822924 16 1 0 -5.328867 -3.062948 1.249985 17 6 0 -3.001825 -4.677124 1.128096 18 1 0 -3.900371 -5.173159 0.737721 19 1 0 -2.861353 -5.020532 2.161348 20 1 0 -2.143724 -5.008449 0.531499 21 6 0 -1.741461 0.518918 -2.313352 22 1 0 -1.229679 0.937086 -1.440577 23 6 0 -0.678483 0.223474 -3.395097 24 1 0 0.067730 -0.492727 -3.036459 25 1 0 -0.166120 1.153861 -3.667536 26 1 0 -1.144750 -0.173763 -4.305707 27 6 0 -2.719997 1.574959 -2.866373 28 1 0 -3.234611 1.182487 -3.754692 29 1 0 -2.165165 2.473690 -3.164601 30 1 0 -3.470629 1.863897 -2.129443 31 6 0 -2.810314 1.512851 0.662577 32 6 0 -2.046599 2.687519 0.938545 33 6 0 -2.578123 3.943998 0.615678 34 1 0 -1.983548 4.835072 0.796263 35 6 0 -3.866337 4.077284 0.104312 36 6 0 -4.655315 2.942030 -0.042077 37 1 0 -5.683650 3.041909 -0.383421 38 6 0 -4.163597 1.660145 0.239875 39 6 0 -0.740305 2.644518 1.707682 40 1 0 -0.139532 1.796138 1.284626 41 6 0 0.172524 3.872299 1.591660 42 1 0 0.308941 4.180098 0.552231 43 1 0 1.155819 3.632539 2.009611 44 1 0 -0.247445 4.714152 2.159719 45 6 0 -1.016547 2.344073 3.197558 46 1 0 -1.577279 3.184614 3.628378 47 1 0 -0.073617 2.228814 3.747350 48 1 0 -1.612817 1.433253 3.328067 49 6 0 -5.166323 0.509460 0.147547 50 1 0 -4.649574 -0.432732 0.314484 51 6 0 -6.212348 0.653171 1.273331 52 1 0 -5.723838 0.690769 2.255541 53 1 0 -6.903046 -0.201152 1.257833 54 1 0 -6.797136 1.574192 1.146283 55 6 0 -5.846788 0.392322 -1.228749 56 1 0 -6.418745 1.296930 -1.474961 57 1 0 -6.543904 -0.456146 -1.222730 58 1 0 -5.105103 0.222651 -2.016088 59 6 0 2.724522 -1.643740 -0.392529 60 6 0 4.000716 -1.482072 -0.995941 61 6 0 4.965137 -2.487952 -0.832487 62 1 0 5.951686 -2.343694 -1.269906 63 6 0 4.683179 -3.658710 -0.138003 64 6 0 3.389310 -3.871974 0.339681 65 1 0 3.149666 -4.821208 0.811617 66 6 0 2.395150 -2.896558 0.199094 67 6 0 4.364353 -0.306528 -1.905155 68 1 0 3.486883 0.335851 -2.008208 69 6 0 5.513677 0.554258 -1.350341 70 1 0 5.241892 1.010328 -0.393751 71 1 0 5.758442 1.357050 -2.059195 72 1 0 6.415983 -0.055482 -1.203549 73 6 0 4.698092 -0.810417 -3.325904 74 1 0 5.601842 -1.433820 -3.324562 75 1 0 4.875448 0.044897 -3.992475 76 1 0 3.871680 -1.407234 -3.732691 77 6 0 0.951565 -3.260406 0.520658 78 1 0 0.462591 -2.366688 0.980019 79 6 0 0.204162 -3.564059 -0.792061 80 1 0 0.264528 -2.722850 -1.491370 81 1 0 -0.853487 -3.772517 -0.607415 82 1 0 0.663659 -4.442020 -1.266482 83 6 0 0.756084 -4.388409 1.542594 84 1 0 1.076992 -5.352787 1.127143 85 1 0 -0.306715 -4.474132 1.794713 86 1 0 1.325630 -4.198708 2.460833 87 6 0 2.491351 1.237554 0.124019 88 6 0 2.452646 2.411894 -0.684573 89 6 0 3.113385 3.570969 -0.261844 90 1 0 3.072221 4.459541 -0.888662 91 6 0 3.822283 3.603499 0.934084 92 6 0 3.884287 2.455036 1.715682 93 1 0 4.460516 2.468803 2.638449 94 6 0 3.241330 1.264563 1.339797 95 6 0 1.750478 2.467109 -2.039257 96 1 0 1.434086 1.449166 -2.284784 97 6 0 0.485337 3.342448 -1.991279 98 1 0 -0.239612 2.963117 -1.262614 99 1 0 -0.000411 3.360537 -2.975916 100 1 0 0.738817 4.376598 -1.719107 101 6 0 2.695465 2.932090 -3.165039 102 1 0 2.996489 3.980052 -3.033440 103 1 0 2.185548 2.847950 -4.134415 104 1 0 3.603380 2.317082 -3.193880 105 6 0 3.468158 0.065165 2.261906 106 1 0 2.880110 -0.780095 1.900742 107 6 0 4.946904 -0.376900 2.233552 108 1 0 5.258462 -0.640062 1.219754 109 1 0 5.084201 -1.256187 2.877112 110 1 0 5.596696 0.427455 2.605104 111 6 0 3.031344 0.348334 3.713579 112 1 0 3.637820 1.143774 4.166485 113 1 0 3.158769 -0.558561 4.320062 114 1 0 1.976503 0.646328 3.757456 115 32 0 0.176888 -0.294360 1.575255 116 1 0 4.329828 4.513260 1.251078 117 1 0 -4.057464 -3.346451 -3.456706 118 1 0 -4.261328 5.061945 -0.139274 119 1 0 5.449283 -4.420344 -0.003406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759691 0.0494450 0.0413603 Leave Link 202 at Fri Feb 5 01:47:44 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.8432179261 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3436487859 Hartrees. Nuclear repulsion after empirical dispersion term = 9407.4995691402 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 01:47:44 2016, MaxMem= 2147483648 cpu: 3.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.70D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5807090746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 02:09:31 2016, MaxMem= 2147483648 cpu: 10418.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 02:09:32 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000026 -0.000801 -0.001388 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000456 0.003625 0.006348 Ang= -0.84 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.78D-01 Max alpha theta= 1.291 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Feb 5 02:10:00 2016, MaxMem= 2147483648 cpu: 216.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00905892679 DIIS: error= 8.44D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00905892679 IErMin= 1 ErrMin= 8.44D-06 ErrMax= 8.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-07 BMatP= 9.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.826 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=7.38D-04 OVMax= 5.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -4630.00896724760 Delta-E= 0.000091679189 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00896724760 IErMin= 1 ErrMin= 7.80D-06 ErrMax= 7.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=7.38D-04 DE= 9.17D-05 OVMax= 6.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.40D-06 CP: 1.00D+00 E= -4630.00896797976 Delta-E= -0.000000732163 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00896797976 IErMin= 2 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D+00 0.726D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.45D-07 MaxDP=9.46D-05 DE=-7.32D-07 OVMax= 4.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.41D-07 CP: 1.00D+00 1.01D+00 E= -4630.00896789497 Delta-E= 0.000000084794 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00896797976 IErMin= 2 ErrMin= 4.97D-06 ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01 0.543D+00 0.440D+00 Coeff: 0.175D-01 0.543D+00 0.440D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=5.28D-05 DE= 8.48D-08 OVMax= 2.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.03D+00 5.53D-01 E= -4630.00896816983 Delta-E= -0.000000274857 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00896816983 IErMin= 4 ErrMin= 3.17D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-02 0.342D+00 0.317D+00 0.350D+00 Coeff: -0.851D-02 0.342D+00 0.317D+00 0.350D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.57D-05 DE=-2.75D-07 OVMax= 5.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.80D-08 CP: 1.00D+00 1.03D+00 5.81D-01 5.87D-01 E= -4630.00896820630 Delta-E= -0.000000036469 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00896820630 IErMin= 5 ErrMin= 8.98D-07 ErrMax= 8.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-02 0.174D+00 0.165D+00 0.244D+00 0.424D+00 Coeff: -0.696D-02 0.174D+00 0.165D+00 0.244D+00 0.424D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=6.87D-06 DE=-3.65D-08 OVMax= 2.54D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.03D+00 5.60D-01 6.13D-01 7.42D-01 E= -4630.00896820908 Delta-E= -0.000000002789 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00896820908 IErMin= 6 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.787D-01 0.740D-01 0.127D+00 0.305D+00 0.419D+00 Coeff: -0.394D-02 0.787D-01 0.740D-01 0.127D+00 0.305D+00 0.419D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.33D-06 DE=-2.79D-09 OVMax= 9.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.03D+00 5.62D-01 6.03D-01 8.00D-01 CP: 7.07D-01 E= -4630.00896820956 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00896820956 IErMin= 7 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.284D-01 0.264D-01 0.523D-01 0.156D+00 0.328D+00 Coeff-Com: 0.411D+00 Coeff: -0.164D-02 0.284D-01 0.264D-01 0.523D-01 0.156D+00 0.328D+00 Coeff: 0.411D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.86D-09 MaxDP=1.25D-06 DE=-4.73D-10 OVMax= 4.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.73D-09 CP: 1.00D+00 1.03D+00 5.61D-01 6.09D-01 7.90D-01 CP: 7.94D-01 5.88D-01 E= -4630.00896821008 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00896821008 IErMin= 8 ErrMin= 7.54D-08 ErrMax= 7.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-03 0.872D-02 0.802D-02 0.178D-01 0.622D-01 0.166D+00 Coeff-Com: 0.300D+00 0.438D+00 Coeff: -0.611D-03 0.872D-02 0.802D-02 0.178D-01 0.622D-01 0.166D+00 Coeff: 0.300D+00 0.438D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=4.03D-07 DE=-5.22D-10 OVMax= 1.77D-06 SCF Done: E(RB97D) = -4630.00896821 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0026 KE= 4.617935363003D+03 PE=-2.974762819908D+04 EE= 1.109218429872D+04 Leave Link 502 at Fri Feb 5 02:33:45 2016, MaxMem= 2147483648 cpu: 11309.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 02:33:49 2016, MaxMem= 2147483648 cpu: 29.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 02:33:49 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 02:39:25 2016, MaxMem= 2147483648 cpu: 2676.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 7.16498056D-02 1.14752315D-01 4.01379876D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000256392 0.000558584 0.000123350 2 15 -0.000227744 0.000608083 -0.000162773 3 6 -0.000129831 0.000335327 0.000026259 4 6 0.000442013 -0.000541890 -0.000075911 5 6 -0.000207473 -0.000089986 0.000154061 6 1 -0.000044633 -0.000071168 0.000223490 7 6 -0.000085914 0.000019482 0.000053732 8 6 0.000014120 0.000051843 0.000022942 9 1 0.000015078 -0.000014891 0.000077231 10 6 -0.000103645 -0.000287860 -0.000037758 11 6 -0.000297423 -0.000082062 -0.000023454 12 1 -0.000038996 -0.000193641 0.000002372 13 6 0.000363903 0.000010547 -0.000021518 14 1 -0.000104334 -0.000351545 0.000049266 15 1 0.000039257 -0.000011695 -0.000028102 16 1 -0.000052074 -0.000002735 0.000058838 17 6 0.000053383 0.000249969 -0.000018914 18 1 -0.000013351 0.000047700 -0.000150412 19 1 -0.000048351 0.000045003 -0.000042613 20 1 -0.000294250 0.000129588 -0.000189102 21 6 0.000001320 -0.000014665 0.000223379 22 1 0.000089313 -0.000005405 -0.000133903 23 6 0.000027005 -0.000007702 -0.000001775 24 1 0.000088445 0.000088143 -0.000126567 25 1 -0.000040813 0.000056646 -0.000002314 26 1 -0.000030133 0.000003598 0.000030454 27 6 0.000019528 0.000132774 -0.000019889 28 1 -0.000023614 0.000037780 0.000079305 29 1 0.000057374 -0.000045067 0.000017442 30 1 0.000078948 -0.000045718 0.000207766 31 6 -0.000444976 0.000427163 -0.000159696 32 6 0.000200001 -0.000280564 -0.000235490 33 6 -0.000154395 -0.000156110 0.000070534 34 1 0.000072362 -0.000023841 0.000004734 35 6 0.000085169 -0.000006332 0.000019107 36 6 0.000044636 -0.000015061 -0.000197734 37 1 -0.000120775 0.000031889 0.000038752 38 6 -0.000148607 0.000444483 0.000108358 39 6 0.000468714 0.000063132 0.000081719 40 1 -0.000150351 0.000054094 0.000007784 41 6 -0.000238711 -0.000012146 -0.000009662 42 1 0.000054187 -0.000007168 -0.000146244 43 1 0.000057703 -0.000000743 -0.000086833 44 1 0.000022419 -0.000063827 0.000054561 45 6 0.000022370 -0.000004991 0.000092706 46 1 -0.000004362 -0.000027618 -0.000062438 47 1 0.000048307 -0.000022697 -0.000040691 48 1 -0.000067157 0.000082108 0.000086896 49 6 -0.000106975 -0.000655371 -0.000234398 50 1 0.000316169 0.000404285 -0.000455191 51 6 0.000036975 0.000194405 0.000319483 52 1 0.000021760 -0.000024150 -0.000108230 53 1 -0.000085600 0.000032139 0.000021452 54 1 -0.000088600 0.000000664 -0.000090633 55 6 0.000358989 0.000034811 0.000288783 56 1 -0.000054979 -0.000192484 -0.000078850 57 1 0.000001150 0.000088973 -0.000000900 58 1 -0.000129043 0.000046466 -0.000121773 59 6 0.000399565 -0.000594919 0.000474342 60 6 0.000101492 0.000012682 -0.000050670 61 6 -0.000049891 -0.000199057 -0.000218401 62 1 0.000034628 -0.000013145 0.000152467 63 6 0.000100195 0.000053948 -0.000001792 64 6 0.000119889 0.000227740 0.000162691 65 1 -0.000145679 -0.000016656 -0.000156998 66 6 -0.000475992 0.000011146 -0.000008237 67 6 -0.000056243 -0.000092149 -0.000279004 68 1 0.000120091 -0.000134396 0.000050135 69 6 -0.000143002 0.000098598 0.000243360 70 1 -0.000123594 -0.000054653 -0.000106454 71 1 -0.000019648 -0.000091970 0.000006138 72 1 0.000081280 -0.000043617 0.000057077 73 6 -0.000134932 0.000123922 -0.000102280 74 1 0.000083466 0.000081101 -0.000032286 75 1 0.000019497 -0.000048895 0.000066113 76 1 -0.000058056 0.000037737 0.000018251 77 6 0.000076385 0.000100217 -0.000468325 78 1 -0.000060401 0.000225563 0.000574503 79 6 -0.000305286 0.000004383 0.000053059 80 1 0.000287738 -0.000185963 -0.000126380 81 1 0.000060450 -0.000106019 0.000145233 82 1 0.000073247 0.000115190 0.000114185 83 6 0.000009085 -0.000186458 -0.000168853 84 1 0.000007611 0.000129623 0.000085402 85 1 0.000188516 -0.000029223 -0.000095125 86 1 0.000063353 -0.000057235 -0.000071243 87 6 0.000139800 -0.000148999 -0.000389044 88 6 -0.000209528 0.000188862 0.000368161 89 6 -0.000133962 -0.000106895 -0.000059564 90 1 0.000037530 -0.000110302 0.000177857 91 6 -0.000050858 -0.000118257 -0.000035428 92 6 0.000206636 0.000048456 0.000034277 93 1 0.000041864 0.000095115 -0.000197812 94 6 -0.000352032 0.000282377 0.000055834 95 6 -0.000201679 0.000225792 -0.000124155 96 1 0.000007218 -0.000230498 0.000018094 97 6 0.000222756 -0.000122093 0.000323499 98 1 -0.000050634 0.000047382 -0.000041774 99 1 -0.000054424 0.000019605 -0.000029405 100 1 0.000029105 -0.000102449 -0.000029902 101 6 0.000046673 0.000017942 -0.000174822 102 1 0.000030250 -0.000104736 -0.000056437 103 1 -0.000004935 0.000007170 0.000083224 104 1 0.000045361 0.000041409 0.000003827 105 6 -0.000272448 -0.000033576 0.000262529 106 1 0.000002589 0.000112200 0.000148158 107 6 -0.000174445 -0.000040482 -0.000396631 108 1 0.000111843 0.000171688 0.000256474 109 1 -0.000032817 0.000033025 -0.000029010 110 1 0.000075251 0.000049837 0.000008664 111 6 -0.000071775 -0.000151746 0.000012984 112 1 0.000200682 -0.000203121 0.000076735 113 1 -0.000110022 0.000073304 -0.000078498 114 1 0.000041423 0.000018650 -0.000069263 115 32 0.000358379 -0.000295792 0.000072527 116 1 0.000035596 -0.000060670 -0.000033152 117 1 -0.000007557 0.000044863 0.000062740 118 1 -0.000058604 -0.000070144 -0.000018007 119 1 0.000079120 0.000034041 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655371 RMS 0.000168045 Leave Link 716 at Fri Feb 5 02:39:25 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.002075041 RMS 0.000314624 Search for a local minimum. Step number 11 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31462D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00214 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00233 0.00236 0.00237 0.00249 Eigenvalues --- 0.00254 0.00266 0.00309 0.00313 0.00333 Eigenvalues --- 0.00369 0.00398 0.00399 0.00414 0.00511 Eigenvalues --- 0.00559 0.00827 0.01119 0.01171 0.01219 Eigenvalues --- 0.01234 0.01256 0.01297 0.01325 0.01336 Eigenvalues --- 0.01368 0.01385 0.01523 0.01616 0.01757 Eigenvalues --- 0.01799 0.01823 0.01949 0.01995 0.02012 Eigenvalues --- 0.02019 0.02117 0.02121 0.02129 0.02132 Eigenvalues --- 0.02135 0.02140 0.02149 0.02159 0.02172 Eigenvalues --- 0.02175 0.02176 0.02186 0.02202 0.02206 Eigenvalues --- 0.02206 0.02215 0.02225 0.03439 0.03459 Eigenvalues --- 0.03552 0.03601 0.03650 0.03714 0.03761 Eigenvalues --- 0.03911 0.04813 0.04826 0.04848 0.04854 Eigenvalues --- 0.04881 0.04899 0.04962 0.05008 0.05092 Eigenvalues --- 0.05259 0.05337 0.05356 0.05371 0.05375 Eigenvalues --- 0.05379 0.05384 0.05386 0.05392 0.05395 Eigenvalues --- 0.05425 0.05433 0.05436 0.05445 0.05448 Eigenvalues --- 0.05455 0.05481 0.05487 0.05489 0.05544 Eigenvalues --- 0.05548 0.05557 0.05564 0.05569 0.05570 Eigenvalues --- 0.05582 0.05589 0.05595 0.05595 0.05601 Eigenvalues --- 0.05605 0.05612 0.05622 0.05636 0.05639 Eigenvalues --- 0.05654 0.05681 0.05702 0.05723 0.05951 Eigenvalues --- 0.06767 0.07576 0.08803 0.10181 0.12891 Eigenvalues --- 0.13941 0.14838 0.15904 0.15951 0.15984 Eigenvalues --- 0.15984 0.15994 0.15996 0.15998 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 --- 0.16000 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 0.16008 0.16019 0.16036 Eigenvalues --- 0.16133 0.16200 0.16342 0.16641 0.16752 Eigenvalues --- 0.16800 0.16882 0.16945 0.17173 0.18128 Eigenvalues --- 0.18160 0.18260 0.18328 0.18385 0.18439 Eigenvalues --- 0.18663 0.18976 0.19456 0.20031 0.21454 Eigenvalues --- 0.21760 0.22005 0.22052 0.22073 0.22077 Eigenvalues --- 0.22119 0.22829 0.23059 0.23336 0.23414 Eigenvalues --- 0.23456 0.23849 0.24308 0.24477 0.24623 Eigenvalues --- 0.24723 0.24802 0.24836 0.24878 0.24907 Eigenvalues --- 0.24910 0.24939 0.24951 0.24960 0.24989 Eigenvalues --- 0.27962 0.28090 0.28170 0.28187 0.28221 Eigenvalues --- 0.28223 0.28233 0.28302 0.28342 0.28345 Eigenvalues --- 0.28436 0.28514 0.28533 0.28574 0.28818 Eigenvalues --- 0.28893 0.29014 0.29260 0.29310 0.29409 Eigenvalues --- 0.29437 0.29595 0.29662 0.30707 0.31340 Eigenvalues --- 0.31676 0.32608 0.33403 0.33784 0.33809 Eigenvalues --- 0.33825 0.33838 0.33845 0.33849 0.33864 Eigenvalues --- 0.33867 0.33870 0.33872 0.33877 0.33881 Eigenvalues --- 0.33887 0.33901 0.33907 0.33913 0.33922 Eigenvalues --- 0.33928 0.33938 0.33941 0.33946 0.33947 Eigenvalues --- 0.33953 0.33954 0.33975 0.33980 0.33985 Eigenvalues --- 0.33988 0.33993 0.34004 0.34025 0.34035 Eigenvalues --- 0.34058 0.34063 0.34071 0.34124 0.34153 Eigenvalues --- 0.34174 0.34186 0.34254 0.34268 0.34285 Eigenvalues --- 0.34294 0.34316 0.34337 0.34364 0.34424 Eigenvalues --- 0.34435 0.34558 0.34687 0.34731 0.34896 Eigenvalues --- 0.34986 0.34993 0.35009 0.35027 0.35053 Eigenvalues --- 0.35059 0.35091 0.35102 0.35116 0.35190 Eigenvalues --- 0.35254 0.35291 0.36610 0.37733 0.39009 Eigenvalues --- 0.39197 0.39724 0.40010 0.40228 0.40386 Eigenvalues --- 0.41608 0.42905 0.43093 0.43192 0.43282 Eigenvalues --- 0.44930 0.45382 0.45389 0.45451 0.45457 Eigenvalues --- 0.45534 0.45592 0.45765 0.46835 0.46897 Eigenvalues --- 0.47022 0.47096 0.61764 0.84280 1.79355 Eigenvalues --- 2.59984 RFO step: Lambda=-1.18882989D-03 EMin= 1.48040528D-03 Quartic linear search produced a step of -0.01531. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.07247879 RMS(Int)= 0.00060993 Iteration 2 RMS(Cart)= 0.00162203 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001259 ITry= 1 IFail=0 DXMaxC= 3.14D-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 3.52109 0.00011 -0.00001 0.00121 0.00120 3.52229 R2 3.51712 -0.00043 -0.00002 0.00360 0.00358 3.52070 R3 4.56393 -0.00007 -0.00001 -0.00250 -0.00251 4.56142 R4 3.52704 -0.00025 0.00001 -0.00243 -0.00243 3.52461 R5 3.57315 -0.00018 0.00000 -0.00200 -0.00199 3.57116 R6 4.65089 -0.00001 0.00002 -0.01002 -0.01000 4.64089 R7 2.70750 -0.00065 -0.00001 0.00051 0.00051 2.70801 R8 2.68622 0.00039 0.00000 0.00200 0.00200 2.68823 R9 2.64274 0.00039 0.00000 0.00028 0.00028 2.64302 R10 2.90217 0.00028 0.00000 0.00089 0.00089 2.90306 R11 2.05408 -0.00009 -0.00001 0.00162 0.00161 2.05569 R12 2.63390 0.00005 0.00000 0.00008 0.00008 2.63398 R13 2.62368 0.00003 0.00000 0.00061 0.00060 2.62429 R14 2.05774 0.00007 0.00000 0.00103 0.00103 2.05877 R15 2.05553 0.00008 0.00000 0.00070 0.00070 2.05623 R16 2.65437 0.00015 -0.00001 0.00245 0.00245 2.65682 R17 2.88689 0.00003 0.00000 0.00133 0.00132 2.88821 R18 2.07409 0.00004 0.00000 0.00019 0.00019 2.07428 R19 2.91747 -0.00015 0.00000 0.00038 0.00038 2.91784 R20 2.91479 0.00044 0.00000 0.00009 0.00010 2.91489 R21 2.06794 0.00034 0.00000 0.00112 0.00112 2.06906 R22 2.07706 0.00002 0.00000 0.00062 0.00062 2.07768 R23 2.07625 0.00007 0.00000 0.00091 0.00091 2.07716 R24 2.07511 -0.00002 0.00000 0.00093 0.00092 2.07604 R25 2.07464 0.00005 0.00000 0.00047 0.00047 2.07511 R26 2.07185 -0.00029 0.00000 -0.00062 -0.00062 2.07124 R27 2.06881 0.00015 -0.00001 0.00202 0.00202 2.07083 R28 2.91984 -0.00001 0.00000 0.00040 0.00040 2.92024 R29 2.91446 -0.00004 0.00000 0.00069 0.00069 2.91515 R30 2.06871 0.00016 0.00000 0.00084 0.00084 2.06955 R31 2.07212 -0.00007 0.00000 0.00003 0.00003 2.07216 R32 2.07389 0.00004 0.00000 0.00058 0.00058 2.07448 R33 2.07696 0.00009 0.00000 0.00098 0.00098 2.07793 R34 2.07397 0.00007 0.00000 0.00078 0.00078 2.07475 R35 2.06145 -0.00018 0.00000 0.00048 0.00048 2.06192 R36 2.69858 0.00038 -0.00002 0.00581 0.00580 2.70438 R37 2.69360 -0.00043 -0.00001 0.00261 0.00260 2.69621 R38 2.64933 0.00024 -0.00001 0.00303 0.00302 2.65235 R39 2.86580 0.00019 0.00000 0.00119 0.00119 2.86699 R40 2.05289 0.00006 0.00000 0.00043 0.00043 2.05332 R41 2.63124 0.00018 0.00000 -0.00003 -0.00004 2.63120 R42 2.62714 0.00024 0.00000 0.00079 0.00078 2.62792 R43 2.05703 0.00008 0.00000 0.00107 0.00107 2.05810 R44 2.05621 0.00012 0.00000 0.00125 0.00125 2.05746 R45 2.64866 0.00002 0.00000 0.00074 0.00073 2.64939 R46 2.88953 -0.00026 0.00001 -0.00272 -0.00271 2.88681 R47 2.12092 -0.00004 0.00000 0.00047 0.00047 2.12139 R48 2.89946 -0.00001 0.00000 -0.00016 -0.00016 2.89930 R49 2.91919 -0.00007 0.00001 -0.00195 -0.00195 2.91724 R50 2.06470 -0.00013 0.00000 -0.00073 -0.00072 2.06398 R51 2.06926 0.00008 0.00000 0.00061 0.00061 2.06987 R52 2.07679 0.00001 0.00000 -0.00018 -0.00018 2.07662 R53 2.07572 0.00005 0.00000 0.00053 0.00053 2.07625 R54 2.07412 0.00006 0.00000 0.00061 0.00060 2.07472 R55 2.07196 0.00009 0.00000 0.00137 0.00137 2.07332 R56 2.05505 0.00057 0.00000 0.00192 0.00192 2.05697 R57 2.91668 -0.00005 0.00000 0.00003 0.00002 2.91671 R58 2.90978 0.00000 0.00000 -0.00040 -0.00040 2.90938 R59 2.07422 0.00011 0.00000 0.00101 0.00101 2.07523 R60 2.07627 0.00008 0.00000 0.00105 0.00105 2.07731 R61 2.07560 0.00004 0.00000 0.00077 0.00077 2.07637 R62 2.07532 0.00017 0.00000 0.00166 0.00165 2.07698 R63 2.07518 0.00007 0.00000 0.00064 0.00064 2.07582 R64 2.06905 -0.00017 0.00000 -0.00139 -0.00138 2.06766 R65 2.68508 -0.00027 0.00000 -0.00011 -0.00011 2.68497 R66 2.69116 0.00005 0.00000 -0.00050 -0.00049 2.69066 R67 2.65143 -0.00005 0.00000 0.00137 0.00137 2.65279 R68 2.89122 -0.00001 0.00000 0.00007 0.00007 2.89129 R69 2.05748 0.00009 0.00000 0.00103 0.00102 2.05851 R70 2.62698 0.00019 -0.00001 0.00306 0.00305 2.63003 R71 2.63734 0.00025 -0.00001 0.00219 0.00218 2.63952 R72 2.05722 0.00008 0.00000 0.00114 0.00113 2.05835 R73 2.05381 0.00009 -0.00001 0.00252 0.00252 2.05633 R74 2.64532 0.00022 0.00000 -0.00054 -0.00054 2.64478 R75 2.87817 -0.00038 0.00001 -0.00355 -0.00353 2.87464 R76 2.06424 -0.00001 0.00000 0.00048 0.00048 2.06472 R77 2.90902 -0.00017 0.00000 -0.00054 -0.00054 2.90848 R78 2.91766 0.00000 0.00000 0.00033 0.00033 2.91800 R79 2.06744 0.00015 0.00000 0.00129 0.00128 2.06872 R80 2.07600 0.00007 0.00000 0.00074 0.00073 2.07673 R81 2.07654 0.00003 0.00000 0.00063 0.00063 2.07717 R82 2.07474 0.00012 0.00000 0.00094 0.00094 2.07568 R83 2.07641 0.00008 0.00000 0.00080 0.00080 2.07721 R84 2.07407 0.00007 0.00000 0.00100 0.00100 2.07507 R85 2.11180 -0.00039 0.00001 -0.00236 -0.00236 2.10944 R86 2.91168 0.00007 0.00000 0.00021 0.00021 2.91189 R87 2.89995 0.00003 -0.00001 0.00245 0.00245 2.90239 R88 2.07036 0.00008 0.00000 0.00036 0.00036 2.07072 R89 2.06678 -0.00010 0.00000 0.00055 0.00054 2.06733 R90 2.07614 0.00017 -0.00001 0.00241 0.00240 2.07855 R91 2.07492 0.00015 -0.00001 0.00262 0.00261 2.07753 R92 2.07048 -0.00016 0.00000 0.00102 0.00102 2.07150 R93 2.07314 0.00010 0.00000 0.00138 0.00137 2.07451 R94 2.69536 0.00035 0.00001 -0.00213 -0.00213 2.69323 R95 2.69994 -0.00046 0.00000 -0.00208 -0.00207 2.69786 R96 2.64476 0.00025 -0.00001 0.00182 0.00182 2.64658 R97 2.88532 -0.00005 0.00000 -0.00154 -0.00154 2.88378 R98 2.05638 0.00019 -0.00001 0.00213 0.00213 2.05850 R99 2.62790 0.00026 -0.00001 0.00227 0.00226 2.63016 R100 2.62781 0.00021 -0.00001 0.00254 0.00253 2.63034 R101 2.05777 0.00008 0.00000 0.00109 0.00109 2.05886 R102 2.05601 0.00019 -0.00001 0.00189 0.00188 2.05789 R103 2.65364 0.00005 -0.00001 0.00171 0.00170 2.65534 R104 2.89091 -0.00012 0.00000 -0.00092 -0.00092 2.88999 R105 2.06715 -0.00021 0.00000 -0.00124 -0.00123 2.06592 R106 2.90865 -0.00004 0.00000 0.00096 0.00096 2.90960 R107 2.91324 -0.00002 0.00000 -0.00074 -0.00074 2.91250 R108 2.07043 0.00008 -0.00001 0.00195 0.00194 2.07237 R109 2.07508 0.00000 0.00000 0.00100 0.00099 2.07607 R110 2.07680 0.00011 0.00000 0.00163 0.00163 2.07843 R111 2.07540 0.00011 0.00000 0.00121 0.00121 2.07660 R112 2.07593 0.00008 0.00000 0.00074 0.00074 2.07667 R113 2.07300 0.00006 0.00000 0.00017 0.00017 2.07317 R114 2.06206 0.00013 0.00000 0.00094 0.00093 2.06299 R115 2.91711 0.00004 0.00000 0.00129 0.00129 2.91840 R116 2.91432 0.00009 0.00000 -0.00014 -0.00014 2.91417 R117 2.06500 0.00031 -0.00001 0.00308 0.00307 2.06807 R118 2.07540 0.00004 0.00000 0.00067 0.00067 2.07607 R119 2.07635 0.00001 0.00000 0.00039 0.00039 2.07674 R120 2.07497 0.00023 0.00000 0.00176 0.00176 2.07672 R121 2.07571 0.00009 0.00000 0.00075 0.00075 2.07645 R122 2.07303 -0.00004 0.00000 0.00039 0.00039 2.07342 A1 1.87503 0.00088 -0.00001 0.00547 0.00533 1.88036 A2 1.96430 0.00075 -0.00002 0.00537 0.00520 1.96949 A3 1.99809 -0.00104 -0.00003 0.01373 0.01360 2.01169 A4 1.79427 -0.00137 0.00001 -0.00456 -0.00458 1.78970 A5 1.86257 0.00051 0.00000 -0.00393 -0.00397 1.85860 A6 1.58983 -0.00076 0.00002 -0.01037 -0.01038 1.57944 A7 2.01423 -0.00196 0.00000 -0.00510 -0.00511 2.00912 A8 2.18145 0.00178 0.00000 0.00537 0.00536 2.18680 A9 2.08274 0.00016 0.00000 -0.00021 -0.00019 2.08255 A10 2.07937 0.00005 0.00000 0.00134 0.00133 2.08070 A11 2.14826 -0.00120 -0.00002 0.00227 0.00222 2.15049 A12 2.05540 0.00115 0.00003 -0.00379 -0.00379 2.05161 A13 2.08598 0.00025 0.00000 0.00026 0.00026 2.08624 A14 2.11749 -0.00005 0.00000 -0.00005 -0.00006 2.11744 A15 2.07970 -0.00020 0.00000 -0.00021 -0.00021 2.07950 A16 2.08305 -0.00003 0.00000 -0.00071 -0.00071 2.08234 A17 2.09898 0.00002 0.00000 0.00002 0.00001 2.09900 A18 2.10091 0.00001 0.00000 0.00066 0.00065 2.10156 A19 2.08257 -0.00004 0.00001 -0.00164 -0.00164 2.08093 A20 2.12602 0.00007 0.00000 0.00160 0.00161 2.12762 A21 2.07459 -0.00003 0.00000 0.00003 0.00002 2.07461 A22 2.07251 -0.00018 0.00000 -0.00153 -0.00156 2.07095 A23 2.17625 0.00059 0.00000 0.00280 0.00275 2.17899 A24 2.03419 -0.00042 0.00000 -0.00164 -0.00169 2.03250 A25 1.88654 -0.00022 0.00000 -0.00255 -0.00254 1.88400 A26 1.94224 -0.00053 -0.00002 0.00438 0.00437 1.94661 A27 1.98432 0.00093 0.00001 0.00007 0.00007 1.98440 A28 1.87378 0.00006 0.00000 -0.00151 -0.00150 1.87227 A29 1.86580 0.00003 0.00000 -0.00032 -0.00033 1.86547 A30 1.90629 -0.00029 0.00001 -0.00041 -0.00040 1.90588 A31 1.93756 0.00005 -0.00001 0.00361 0.00359 1.94116 A32 1.92340 -0.00002 0.00000 -0.00071 -0.00071 1.92269 A33 1.92025 -0.00003 0.00000 -0.00118 -0.00118 1.91908 A34 1.88979 0.00002 0.00000 -0.00058 -0.00058 1.88921 A35 1.90054 -0.00006 0.00000 -0.00127 -0.00127 1.89928 A36 1.89134 0.00004 0.00000 0.00006 0.00006 1.89140 A37 1.94685 0.00001 0.00000 -0.00005 -0.00004 1.94680 A38 1.90473 -0.00005 0.00000 -0.00090 -0.00090 1.90383 A39 1.95603 0.00035 0.00000 0.00054 0.00054 1.95657 A40 1.87337 -0.00009 0.00000 -0.00017 -0.00017 1.87320 A41 1.88650 -0.00013 0.00000 0.00116 0.00116 1.88766 A42 1.89385 -0.00011 0.00000 -0.00062 -0.00062 1.89322 A43 1.88907 -0.00002 0.00000 -0.00020 -0.00020 1.88887 A44 1.93446 -0.00028 0.00000 -0.00158 -0.00158 1.93289 A45 1.96277 0.00033 0.00000 0.00186 0.00185 1.96461 A46 1.88554 0.00002 0.00000 0.00043 0.00042 1.88596 A47 1.89750 0.00007 0.00000 0.00239 0.00239 1.89989 A48 1.89271 -0.00012 0.00001 -0.00283 -0.00282 1.88989 A49 1.94409 -0.00011 0.00000 -0.00010 -0.00010 1.94399 A50 1.91045 0.00002 0.00000 -0.00059 -0.00059 1.90986 A51 1.93674 0.00000 0.00000 -0.00006 -0.00006 1.93668 A52 1.89441 0.00003 0.00000 0.00041 0.00041 1.89483 A53 1.90142 0.00006 0.00000 0.00093 0.00093 1.90235 A54 1.87495 -0.00001 0.00000 -0.00060 -0.00059 1.87436 A55 1.92025 -0.00005 0.00000 0.00001 0.00000 1.92025 A56 1.91495 -0.00007 0.00000 -0.00146 -0.00145 1.91350 A57 1.95597 0.00022 -0.00001 0.00296 0.00296 1.95892 A58 1.88546 0.00002 0.00000 -0.00045 -0.00045 1.88501 A59 1.89484 -0.00006 0.00000 -0.00006 -0.00006 1.89477 A60 1.89076 -0.00006 0.00000 -0.00111 -0.00111 1.88965 A61 2.14087 0.00066 -0.00001 0.00533 0.00530 2.14617 A62 2.06722 -0.00096 0.00000 -0.00293 -0.00296 2.06426 A63 2.07151 0.00028 0.00001 -0.00140 -0.00141 2.07010 A64 2.08283 -0.00025 0.00000 -0.00017 -0.00017 2.08267 A65 2.13572 -0.00012 0.00000 0.00025 0.00024 2.13597 A66 2.05871 0.00037 0.00000 0.00033 0.00033 2.05904 A67 2.08214 -0.00001 0.00000 0.00071 0.00070 2.08284 A68 2.11897 -0.00005 0.00000 0.00024 0.00024 2.11921 A69 2.08162 0.00007 0.00000 -0.00089 -0.00089 2.08074 A70 2.07780 0.00007 0.00000 0.00044 0.00043 2.07824 A71 2.09959 -0.00002 0.00000 -0.00005 -0.00005 2.09953 A72 2.10503 -0.00005 0.00000 -0.00034 -0.00034 2.10469 A73 2.08797 0.00007 0.00000 -0.00077 -0.00077 2.08720 A74 2.12535 -0.00005 0.00000 0.00097 0.00096 2.12631 A75 2.06987 -0.00002 0.00000 -0.00020 -0.00020 2.06967 A76 2.07972 0.00000 0.00000 0.00063 0.00063 2.08035 A77 2.16849 -0.00057 -0.00001 0.00025 0.00024 2.16873 A78 2.03314 0.00057 0.00001 -0.00095 -0.00094 2.03220 A79 1.86643 -0.00005 0.00000 -0.00102 -0.00102 1.86541 A80 2.03916 0.00017 -0.00001 0.00353 0.00352 2.04267 A81 1.91839 -0.00013 0.00001 -0.00351 -0.00350 1.91488 A82 1.83166 0.00009 0.00000 -0.00021 -0.00020 1.83145 A83 1.88836 -0.00002 0.00000 -0.00023 -0.00023 1.88813 A84 1.91235 -0.00006 0.00000 0.00132 0.00132 1.91367 A85 1.95158 0.00011 0.00000 0.00029 0.00029 1.95187 A86 1.90728 -0.00003 0.00000 0.00046 0.00046 1.90774 A87 1.92468 0.00008 0.00000 0.00101 0.00101 1.92569 A88 1.88881 -0.00003 0.00000 -0.00099 -0.00099 1.88782 A89 1.90038 -0.00009 0.00000 -0.00020 -0.00020 1.90018 A90 1.88977 -0.00004 0.00000 -0.00064 -0.00064 1.88913 A91 1.89730 0.00008 0.00000 0.00061 0.00060 1.89791 A92 1.92827 0.00003 0.00000 -0.00005 -0.00005 1.92822 A93 1.95370 -0.00016 0.00001 -0.00327 -0.00326 1.95044 A94 1.89912 -0.00004 0.00000 -0.00008 -0.00008 1.89904 A95 1.88744 0.00003 0.00000 0.00117 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-0.00020 -0.00008 0.02339 0.02330 -1.71041 D200 0.47112 0.00030 -0.00008 0.02304 0.02296 0.49408 D201 -1.08399 -0.00013 -0.00003 0.00798 0.00795 -1.07604 D202 3.10303 -0.00006 -0.00003 0.00859 0.00856 3.11160 D203 1.02302 -0.00008 -0.00003 0.00866 0.00863 1.03165 D204 1.00895 0.00001 -0.00003 0.01158 0.01154 1.02049 D205 -1.08722 0.00009 -0.00003 0.01219 0.01215 -1.07506 D206 3.11595 0.00006 -0.00004 0.01226 0.01222 3.12817 D207 3.02811 0.00007 -0.00003 0.00984 0.00981 3.03791 D208 0.93194 0.00014 -0.00003 0.01045 0.01042 0.94236 D209 -1.14808 0.00012 -0.00003 0.01052 0.01049 -1.13759 D210 -1.13726 -0.00009 0.00000 0.00018 0.00018 -1.13707 D211 3.05916 -0.00010 0.00000 0.00027 0.00028 3.05943 D212 0.96345 -0.00011 0.00000 0.00013 0.00014 0.96359 D213 3.09764 -0.00001 0.00000 0.00043 0.00042 3.09807 D214 1.01087 -0.00002 0.00000 0.00052 0.00052 1.01139 D215 -1.08483 -0.00003 0.00000 0.00038 0.00038 -1.08446 D216 1.06150 0.00015 0.00000 0.00144 0.00144 1.06294 D217 -1.02527 0.00014 0.00000 0.00153 0.00153 -1.02374 D218 -3.12098 0.00012 0.00000 0.00139 0.00139 -3.11958 D219 -0.97990 0.00012 -0.00001 0.00894 0.00891 -0.97098 D220 -3.08290 0.00016 -0.00002 0.01021 0.01019 -3.07271 D221 1.10455 -0.00002 0.00000 0.00403 0.00401 1.10856 D222 1.05870 -0.00005 0.00000 0.00332 0.00333 1.06203 D223 -1.04431 -0.00001 -0.00001 0.00458 0.00460 -1.03971 D224 -3.14004 -0.00019 0.00001 -0.00159 -0.00157 3.14157 D225 3.05155 0.00016 -0.00003 0.01328 0.01324 3.06479 D226 0.94854 0.00019 -0.00004 0.01455 0.01452 0.96306 D227 -1.14719 0.00001 -0.00002 0.00837 0.00834 -1.13885 D228 -1.20221 0.00009 -0.00002 0.00815 0.00813 -1.19409 D229 3.01169 0.00004 -0.00002 0.00686 0.00684 3.01854 D230 0.90756 0.00008 -0.00002 0.00596 0.00595 0.91350 D231 3.00130 -0.00003 -0.00001 0.00315 0.00315 3.00445 D232 0.93202 -0.00009 -0.00001 0.00186 0.00187 0.93389 D233 -1.17212 -0.00005 -0.00001 0.00096 0.00097 -1.17115 D234 0.98437 -0.00009 0.00000 0.00164 0.00162 0.98599 D235 -1.08491 -0.00014 0.00000 0.00035 0.00034 -1.08457 D236 3.09414 -0.00010 0.00000 -0.00055 -0.00056 3.09358 D237 3.09164 0.00016 0.00000 0.00500 0.00500 3.09664 D238 -0.08456 -0.00004 -0.00002 0.00614 0.00612 -0.07843 D239 -0.02920 0.00005 0.00000 0.00304 0.00304 -0.02616 D240 3.07779 -0.00014 -0.00002 0.00418 0.00416 3.08195 D241 -3.08911 -0.00026 0.00001 -0.00856 -0.00855 -3.09767 D242 0.10633 -0.00048 -0.00002 -0.00856 -0.00858 0.09775 D243 0.02977 -0.00011 0.00001 -0.00640 -0.00639 0.02338 D244 -3.05797 -0.00033 -0.00001 -0.00640 -0.00642 -3.06439 D245 -3.13873 -0.00008 0.00000 -0.00265 -0.00264 -3.14137 D246 0.00868 0.00002 0.00000 0.00100 0.00100 0.00968 D247 0.03544 0.00008 0.00002 -0.00365 -0.00363 0.03181 D248 -3.10034 0.00018 0.00001 0.00000 0.00001 -3.10032 D249 -0.12483 0.00012 -0.00002 0.00860 0.00858 -0.11626 D250 1.92585 0.00029 -0.00003 0.01243 0.01239 1.93824 D251 -2.17354 0.00016 -0.00002 0.00855 0.00852 -2.16501 D252 2.98306 -0.00006 -0.00004 0.00965 0.00961 2.99266 D253 -1.24945 0.00011 -0.00005 0.01347 0.01343 -1.23602 D254 0.93435 -0.00002 -0.00004 0.00959 0.00955 0.94391 D255 0.01140 -0.00003 0.00000 -0.00168 -0.00167 0.00974 D256 -3.13945 -0.00002 0.00001 -0.00197 -0.00196 -3.14141 D257 -3.12433 0.00007 0.00000 0.00200 0.00200 -3.12233 D258 0.00800 0.00008 0.00000 0.00170 0.00171 0.00971 D259 3.11266 0.00010 0.00001 0.00144 0.00144 3.11409 D260 -0.01059 -0.00004 0.00000 -0.00190 -0.00190 -0.01249 D261 -0.01969 0.00009 0.00000 0.00173 0.00173 -0.01796 D262 3.14025 -0.00005 0.00000 -0.00161 -0.00160 3.13864 D263 -0.01022 0.00011 -0.00001 0.00600 0.00598 -0.00424 D264 3.08248 0.00030 0.00001 0.00595 0.00596 3.08843 D265 -3.13358 -0.00003 -0.00001 0.00266 0.00265 -3.13093 D266 -0.04088 0.00016 0.00001 0.00262 0.00262 -0.03826 D267 -0.10530 -0.00003 0.00002 -0.02446 -0.02444 -0.12974 D268 1.94186 0.00005 0.00001 -0.02389 -0.02387 1.91798 D269 -2.18597 -0.00008 0.00001 -0.02491 -0.02490 -2.21086 D270 3.08863 -0.00024 0.00000 -0.02442 -0.02443 3.06421 D271 -1.14740 -0.00017 -0.00001 -0.02386 -0.02386 -1.17126 D272 1.00796 -0.00030 -0.00001 -0.02487 -0.02488 0.98308 D273 -1.04334 -0.00017 -0.00002 0.00881 0.00878 -1.03456 D274 -3.13747 -0.00015 -0.00002 0.00886 0.00883 -3.12864 D275 1.06253 -0.00018 -0.00002 0.00673 0.00671 1.06924 D276 1.00736 0.00006 -0.00003 0.01162 0.01159 1.01895 D277 -1.08677 0.00009 -0.00003 0.01167 0.01164 -1.07513 D278 3.11322 0.00005 -0.00002 0.00955 0.00952 3.12275 D279 3.04310 0.00012 -0.00004 0.01422 0.01418 3.05728 D280 0.94896 0.00014 -0.00004 0.01427 0.01423 0.96319 D281 -1.13422 0.00011 -0.00003 0.01214 0.01211 -1.12211 D282 -1.16910 -0.00003 0.00000 0.00066 0.00066 -1.16844 D283 3.02970 -0.00004 0.00000 0.00016 0.00015 3.02986 D284 0.93700 -0.00005 0.00000 0.00062 0.00062 0.93762 D285 3.06261 0.00003 0.00000 0.00122 0.00122 3.06383 D286 0.97822 0.00001 0.00000 0.00072 0.00072 0.97894 D287 -1.11448 0.00000 0.00000 0.00119 0.00119 -1.11330 D288 1.02402 0.00005 0.00001 -0.00177 -0.00176 1.02227 D289 -1.06036 0.00003 0.00001 -0.00227 -0.00226 -1.06262 D290 3.13012 0.00003 0.00001 -0.00181 -0.00180 3.12832 D291 -1.02102 -0.00024 0.00002 -0.00764 -0.00762 -1.02863 D292 -3.11218 -0.00017 0.00002 -0.00701 -0.00699 -3.11917 D293 1.08708 -0.00017 0.00001 -0.00589 -0.00588 1.08120 D294 1.05147 -0.00007 0.00001 -0.00513 -0.00512 1.04635 D295 -1.03969 0.00000 0.00001 -0.00450 -0.00449 -1.04418 D296 -3.12362 0.00001 0.00001 -0.00338 -0.00338 -3.12699 D297 3.08220 0.00011 0.00001 -0.00377 -0.00376 3.07843 D298 0.99103 0.00018 0.00001 -0.00315 -0.00313 0.98790 D299 -1.09289 0.00019 0.00001 -0.00203 -0.00202 -1.09491 D300 -1.11790 -0.00014 0.00001 -0.00447 -0.00446 -1.12236 D301 3.08397 -0.00016 0.00002 -0.00569 -0.00567 3.07830 D302 0.99625 -0.00019 0.00001 -0.00491 -0.00490 0.99134 D303 3.06822 0.00000 0.00001 -0.00406 -0.00405 3.06417 D304 0.98690 -0.00002 0.00002 -0.00528 -0.00526 0.98164 D305 -1.10082 -0.00004 0.00001 -0.00451 -0.00449 -1.10531 D306 1.04594 0.00017 0.00001 -0.00220 -0.00219 1.04375 D307 -1.03538 0.00015 0.00001 -0.00342 -0.00340 -1.03878 D308 -3.12310 0.00012 0.00001 -0.00265 -0.00264 -3.12573 Item Value Threshold Converged? Maximum Force 0.002075 0.000015 NO RMS Force 0.000315 0.000010 NO Maximum Displacement 0.314304 0.000060 NO RMS Displacement 0.072690 0.000040 NO Predicted change in Energy=-4.396777D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 02:39:30 2016, MaxMem= 2147483648 cpu: 38.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.99D-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 -2.149142 -0.182176 0.946025 2 15 0 1.513645 -0.248225 -0.509940 3 6 0 -2.526253 -1.214280 -0.559540 4 6 0 -3.092480 -2.502312 -0.287699 5 6 0 -3.616518 -3.254390 -1.344067 6 1 0 -4.062938 -4.225432 -1.141223 7 6 0 -3.583409 -2.783030 -2.655371 8 6 0 -2.967579 -1.568037 -2.925682 9 1 0 -2.907111 -1.220401 -3.954990 10 6 0 -2.410383 -0.774663 -1.907484 11 6 0 -3.192671 -3.096215 1.125544 12 1 0 -2.388699 -2.660997 1.733063 13 6 0 -4.530296 -2.726172 1.802252 14 1 0 -4.615301 -1.644191 1.946813 15 1 0 -4.604439 -3.211729 2.785894 16 1 0 -5.371365 -3.068319 1.182782 17 6 0 -3.008564 -4.627060 1.169165 18 1 0 -3.878378 -5.150131 0.748782 19 1 0 -2.908536 -4.946949 2.214866 20 1 0 -2.117018 -4.951041 0.620065 21 6 0 -1.671174 0.486217 -2.354352 22 1 0 -1.174884 0.920800 -1.479315 23 6 0 -0.585757 0.143030 -3.399401 24 1 0 0.141302 -0.571923 -2.999900 25 1 0 -0.054029 1.057915 -3.686880 26 1 0 -1.035082 -0.275109 -4.309542 27 6 0 -2.616119 1.540759 -2.966505 28 1 0 -3.111575 1.129986 -3.858074 29 1 0 -2.036476 2.420518 -3.275445 30 1 0 -3.383022 1.866561 -2.262046 31 6 0 -2.860241 1.516338 0.662420 32 6 0 -2.134195 2.719602 0.932697 33 6 0 -2.713543 3.958057 0.615569 34 1 0 -2.149100 4.870043 0.789708 35 6 0 -4.010190 4.046217 0.115931 36 6 0 -4.759294 2.883509 -0.028376 37 1 0 -5.794006 2.948449 -0.360870 38 6 0 -4.221367 1.618435 0.246978 39 6 0 -0.816712 2.722029 1.685002 40 1 0 -0.197049 1.888073 1.259860 41 6 0 0.060227 3.973864 1.551642 42 1 0 0.186272 4.272304 0.508583 43 1 0 1.051329 3.767957 1.970046 44 1 0 -0.381666 4.810892 2.109936 45 6 0 -1.069053 2.421783 3.178087 46 1 0 -1.648815 3.248419 3.611332 47 1 0 -0.117396 2.335459 3.718707 48 1 0 -1.638865 1.494348 3.315678 49 6 0 -5.184283 0.435852 0.157762 50 1 0 -4.638854 -0.484360 0.359137 51 6 0 -6.265364 0.561493 1.252172 52 1 0 -5.805395 0.633617 2.246753 53 1 0 -6.925675 -0.317186 1.234796 54 1 0 -6.879775 1.458618 1.094185 55 6 0 -5.821380 0.265621 -1.233433 56 1 0 -6.419436 1.144162 -1.513593 57 1 0 -6.486678 -0.608440 -1.226715 58 1 0 -5.053612 0.105943 -1.996468 59 6 0 2.738581 -1.644614 -0.341450 60 6 0 4.037777 -1.500821 -0.898372 61 6 0 4.992978 -2.502205 -0.662846 62 1 0 5.996288 -2.372533 -1.066775 63 6 0 4.681636 -3.651550 0.057604 64 6 0 3.366705 -3.852219 0.483829 65 1 0 3.099380 -4.786294 0.973866 66 6 0 2.382171 -2.881301 0.267557 67 6 0 4.437179 -0.358189 -1.834209 68 1 0 3.566090 0.281509 -1.994741 69 6 0 5.567257 0.521906 -1.271007 70 1 0 5.264485 1.006166 -0.337071 71 1 0 5.832340 1.304134 -1.995965 72 1 0 6.466601 -0.079967 -1.078259 73 6 0 4.819403 -0.916711 -3.222128 74 1 0 5.720432 -1.542313 -3.165045 75 1 0 5.023982 -0.087479 -3.914071 76 1 0 4.005346 -1.526753 -3.635581 77 6 0 0.925517 -3.241403 0.517591 78 1 0 0.403344 -2.330926 0.897614 79 6 0 0.268667 -3.606146 -0.827737 80 1 0 0.384244 -2.791677 -1.551622 81 1 0 -0.800476 -3.806533 -0.711204 82 1 0 0.759465 -4.502666 -1.234174 83 6 0 0.678166 -4.326702 1.575832 84 1 0 1.037921 -5.303959 1.223431 85 1 0 -0.397339 -4.418797 1.766723 86 1 0 1.187485 -4.088279 2.518635 87 6 0 2.504567 1.242327 0.096345 88 6 0 2.480127 2.396483 -0.739425 89 6 0 3.144048 3.561861 -0.336276 90 1 0 3.116445 4.436201 -0.985407 91 6 0 3.842658 3.616592 0.866270 92 6 0 3.889113 2.484832 1.675214 93 1 0 4.455858 2.514450 2.604633 94 6 0 3.238177 1.291256 1.320110 95 6 0 1.789889 2.421776 -2.100197 96 1 0 1.462007 1.402182 -2.319485 97 6 0 0.538391 3.318623 -2.091163 98 1 0 -0.194981 2.977658 -1.350517 99 1 0 0.055331 3.307495 -3.077809 100 1 0 0.807144 4.358774 -1.855479 101 6 0 2.754225 2.842429 -3.226471 102 1 0 3.069324 3.889818 -3.120406 103 1 0 2.254258 2.738363 -4.199531 104 1 0 3.653168 2.213560 -3.226696 105 6 0 3.439386 0.112358 2.273274 106 1 0 2.827668 -0.727851 1.939163 107 6 0 4.905098 -0.373836 2.255268 108 1 0 5.207014 -0.682995 1.249817 109 1 0 5.018179 -1.233933 2.929352 110 1 0 5.580385 0.422924 2.597147 111 6 0 3.017121 0.454252 3.716505 112 1 0 3.652205 1.244736 4.140188 113 1 0 3.116603 -0.436655 4.351936 114 1 0 1.972320 0.787128 3.754603 115 32 0 0.185789 -0.232680 1.555917 116 1 0 4.354478 4.530019 1.167433 117 1 0 -4.015474 -3.373884 -3.462293 118 1 0 -4.442629 5.017175 -0.121507 119 1 0 5.441159 -4.408719 0.247986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761866 0.0489980 0.0411107 Leave Link 202 at Fri Feb 5 02:39:31 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9391.3840788005 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3407923804 Hartrees. Nuclear repulsion after empirical dispersion term = 9391.0432864201 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 02:39:31 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.88D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.88D-07 NDBF= 7208 NBFD= 7208 NRank= 7130 NBFDU= 7130 S*AI*S= 14.5935649829 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1503 1509 1516 1517 1517 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 03:01:25 2016, MaxMem= 2147483648 cpu: 10474.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 03:01:26 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.008209 0.005257 -0.001504 Ang= 1.13 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.90996044856 Leave Link 401 at Fri Feb 5 03:02:25 2016, MaxMem= 2147483648 cpu: 468.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.99179834041 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.99179834041 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.401 Goal= None Shift= 0.000 GapD= 0.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.19D-04 MaxDP=1.01D-02 OVMax= 3.67D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.19D-04 CP: 9.99D-01 E= -4630.00728055651 Delta-E= -0.015482216108 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00728055651 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.165D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.164D-01 0.984D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=4.10D-03 DE=-1.55D-02 OVMax= 2.76D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.59D-05 CP: 9.99D-01 9.34D-01 E= -4630.00623973533 Delta-E= 0.001040821182 Rises=F Damp=F DIIS: error= 6.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00728055651 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.67D-04 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: -0.484D-03 0.720D+00 0.281D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: -0.138D-03 0.777D+00 0.223D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.13D-03 DE= 1.04D-03 OVMax= 1.68D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.65D-06 CP: 9.99D-01 9.70D-01 4.64D-01 E= -4630.00744101333 Delta-E= -0.001201277997 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00744101333 IErMin= 4 ErrMin= 6.91D-05 ErrMax= 6.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 1.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.444D+00 0.112D+00 0.445D+00 Coeff: -0.144D-02 0.444D+00 0.112D+00 0.445D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=6.36D-04 DE=-1.20D-03 OVMax= 2.67D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00738061882 Delta-E= 0.000060394506 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00738061882 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=6.36D-04 DE= 6.04D-05 OVMax= 2.57D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.85D-06 CP: 1.00D+00 E= -4630.00733914728 Delta-E= 0.000041471543 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00738061882 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 5.40D-06 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: 0.743D+00 0.257D+00 Coeff-En: 0.829D+00 0.171D+00 Coeff: 0.788D+00 0.212D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=6.03D-04 DE= 4.15D-05 OVMax= 2.14D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 7.65D-01 E= -4630.00738580841 Delta-E= -0.000046661129 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00738580841 IErMin= 3 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D+00 0.845D-01 0.511D+00 Coeff: 0.404D+00 0.845D-01 0.511D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=9.53D-05 DE=-4.67D-05 OVMax= 4.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 7.52D-01 1.00D+00 E= -4630.00738657732 Delta-E= -0.000000768914 Rises=F Damp=F DIIS: error= 8.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00738657732 IErMin= 4 ErrMin= 8.18D-06 ErrMax= 8.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-01-0.123D-01 0.398D+00 0.527D+00 Coeff: 0.865D-01-0.123D-01 0.398D+00 0.527D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=6.54D-05 DE=-7.69D-07 OVMax= 3.79D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 7.54D-01 1.07D+00 6.18D-01 E= -4630.00738683852 Delta-E= -0.000000261203 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00738683852 IErMin= 5 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.193D-01 0.222D+00 0.383D+00 0.402D+00 Coeff: 0.118D-01-0.193D-01 0.222D+00 0.383D+00 0.402D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=1.88D-05 DE=-2.61D-07 OVMax= 8.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 7.57D-01 1.07D+00 6.61D-01 6.13D-01 E= -4630.00738689297 Delta-E= -0.000000054446 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00738689297 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-02-0.110D-01 0.897D-01 0.180D+00 0.271D+00 0.474D+00 Coeff: -0.439D-02-0.110D-01 0.897D-01 0.180D+00 0.271D+00 0.474D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=8.23D-06 DE=-5.44D-08 OVMax= 2.21D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 7.58D-01 1.07D+00 6.72D-01 6.24D-01 CP: 6.64D-01 E= -4630.00738689834 Delta-E= -0.000000005364 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00738689834 IErMin= 7 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02-0.590D-02 0.448D-01 0.932D-01 0.150D+00 0.304D+00 Coeff-Com: 0.417D+00 Coeff: -0.334D-02-0.590D-02 0.448D-01 0.932D-01 0.150D+00 0.304D+00 Coeff: 0.417D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.09D-06 DE=-5.36D-09 OVMax= 6.80D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 7.58D-01 1.07D+00 6.71D-01 6.19D-01 CP: 6.84D-01 7.60D-01 E= -4630.00738689883 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00738689883 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02-0.242D-02 0.173D-01 0.367D-01 0.628D-01 0.140D+00 Coeff-Com: 0.298D+00 0.450D+00 Coeff: -0.162D-02-0.242D-02 0.173D-01 0.367D-01 0.628D-01 0.140D+00 Coeff: 0.298D+00 0.450D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=6.84D-07 DE=-4.98D-10 OVMax= 2.95D-06 SCF Done: E(RB97D) = -4630.00738690 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0026 KE= 4.617848531566D+03 PE=-2.971463588045D+04 EE= 1.107573667557D+04 Leave Link 502 at Fri Feb 5 03:30:11 2016, MaxMem= 2147483648 cpu: 13212.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 03:30:15 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 03:30:15 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 03:35:53 2016, MaxMem= 2147483648 cpu: 2687.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 3.31339958D-02 1.22272907D-01 7.97378651D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001928410 -0.000838056 0.000815985 2 15 0.000956752 0.000721838 0.000382239 3 6 -0.000918442 0.000162662 0.000196024 4 6 -0.000158728 -0.000102804 -0.000333231 5 6 -0.000216055 0.000312453 0.000529794 6 1 0.000126023 -0.000511394 0.000136994 7 6 0.000132256 0.000057503 -0.000101516 8 6 0.000223563 -0.000368939 -0.000192862 9 1 -0.000035330 -0.000125364 -0.000191991 10 6 0.000695585 0.001206285 0.000429351 11 6 0.001069050 -0.000004510 -0.000547091 12 1 -0.000437271 0.000120457 0.000086862 13 6 0.000476983 0.000072110 -0.000050878 14 1 0.000138073 0.001384364 -0.001093801 15 1 0.000096136 -0.000039577 0.000266566 16 1 0.000001950 -0.000287036 -0.000140006 17 6 -0.000873300 0.000331872 0.000368312 18 1 0.000245151 0.000065861 -0.000230560 19 1 -0.000012630 0.000049505 0.000085939 20 1 -0.000642182 -0.000059342 0.000563041 21 6 -0.000394185 -0.000146389 -0.000486167 22 1 -0.000333738 -0.000008087 -0.000057029 23 6 -0.000244263 0.000438266 0.000477680 24 1 -0.000358293 -0.000273599 0.000347790 25 1 -0.000495983 0.000330383 0.000351576 26 1 -0.000109024 -0.000009235 -0.000175837 27 6 -0.000038737 -0.000032797 -0.000220235 28 1 -0.000012958 -0.000129023 -0.000358443 29 1 -0.000288345 0.000261671 -0.000033536 30 1 -0.001251154 -0.000093610 -0.002022144 31 6 -0.000246996 -0.000684341 0.000967689 32 6 0.000105674 -0.000024634 0.000471837 33 6 0.000184403 0.000959901 -0.000041809 34 1 0.000147191 0.000159753 -0.000191617 35 6 0.000050531 -0.000041086 0.000233529 36 6 0.000325818 0.000206210 0.000887029 37 1 0.000153788 0.000262618 0.000023066 38 6 0.000538585 -0.000345636 0.000699353 39 6 0.000976905 0.001593024 0.001145911 40 1 -0.000700992 0.000078519 -0.000519360 41 6 -0.000536869 -0.000228160 -0.000201244 42 1 0.000061127 -0.000192355 0.001176509 43 1 0.000170250 0.000194048 -0.000175361 44 1 0.000160804 -0.000250023 0.000125610 45 6 0.000142146 0.000558348 0.000007268 46 1 0.000009644 0.000138309 -0.000090662 47 1 -0.000139801 0.000116517 -0.000070412 48 1 0.000269264 -0.000258420 -0.000072856 49 6 0.000134599 0.000329005 0.000134381 50 1 -0.000337796 -0.001687642 0.000853109 51 6 -0.000049442 -0.000119020 0.000116841 52 1 -0.000103830 -0.000016968 0.000124232 53 1 0.000297428 -0.000209726 0.000135314 54 1 0.000086151 0.000264855 -0.000094575 55 6 -0.000455160 -0.000285044 -0.000024062 56 1 0.000287916 0.000009720 -0.000267650 57 1 0.000001070 -0.000100074 0.000150214 58 1 0.000424500 -0.000084026 0.000229424 59 6 0.000499209 -0.000401026 0.000065198 60 6 -0.000302512 0.000902464 0.000193644 61 6 -0.000380367 0.000769351 0.000331937 62 1 -0.000220048 0.000097488 -0.000147978 63 6 -0.000160724 -0.000275596 0.000245181 64 6 0.000762473 0.000093425 0.000345765 65 1 0.000769778 -0.000656251 0.000422947 66 6 0.000186738 0.000484145 0.000105363 67 6 -0.000304421 -0.000003063 -0.000177620 68 1 -0.000166089 -0.000145231 -0.000431384 69 6 0.000034707 -0.000273559 0.000004121 70 1 0.000192894 0.000170761 0.000426119 71 1 -0.000103406 0.000143145 -0.000064259 72 1 -0.000131952 -0.000100793 0.000000253 73 6 0.000101098 0.000100082 0.000240191 74 1 -0.000176406 -0.000103368 -0.000063187 75 1 -0.000010153 0.000124935 -0.000037425 76 1 0.000176225 -0.000142544 -0.000129159 77 6 -0.000482729 0.000169690 -0.002154528 78 1 -0.000403719 0.000784269 0.000460637 79 6 -0.000250608 -0.000010753 0.000538178 80 1 -0.000046735 0.000068301 0.000179554 81 1 -0.000900289 -0.000026431 -0.000386625 82 1 -0.000202549 -0.000495279 -0.000313710 83 6 -0.000035645 0.000110128 0.000155467 84 1 -0.000510379 -0.000483200 -0.000356120 85 1 0.001530023 -0.000373615 -0.000240013 86 1 -0.000036212 -0.000002655 0.000342094 87 6 -0.000484794 0.000525746 0.000086536 88 6 -0.000316293 -0.000992910 -0.000324302 89 6 -0.000366144 -0.000265579 -0.000093955 90 1 0.000011382 0.000420282 -0.000311875 91 6 -0.000275047 0.000548621 -0.000239420 92 6 -0.000088348 -0.000279202 0.000268196 93 1 -0.000187349 -0.000155762 0.000633232 94 6 0.000832615 -0.000258901 -0.000358547 95 6 0.000312318 -0.000989884 -0.000230894 96 1 0.000485764 -0.000390488 -0.000326406 97 6 -0.000050918 -0.000442846 -0.000621332 98 1 0.000171977 0.000002314 0.000137545 99 1 0.000298621 -0.000012738 -0.000322510 100 1 -0.000029239 0.000430619 0.000063059 101 6 -0.000006210 -0.000017266 0.000410214 102 1 -0.000141873 0.000310886 -0.000098716 103 1 0.000195201 -0.000036058 -0.000000838 104 1 0.000041622 -0.000042339 0.000145877 105 6 0.000409529 0.000094955 -0.000092975 106 1 0.000436126 -0.000145804 -0.000172183 107 6 0.000390174 -0.000239703 0.000316203 108 1 -0.000268170 -0.000600598 -0.001829723 109 1 -0.000094067 -0.000126614 0.000128438 110 1 -0.000092755 -0.000094204 -0.000080003 111 6 -0.000021433 0.000196204 -0.000424920 112 1 -0.000393174 0.000523636 -0.000098068 113 1 0.000095227 -0.000162645 0.000082214 114 1 0.000123678 -0.000062655 0.000075596 115 32 -0.001614630 -0.000995795 -0.000711381 116 1 -0.000111986 0.000253760 0.000121639 117 1 0.000111342 -0.000235772 -0.000172277 118 1 0.000074908 0.000234249 -0.000089343 119 1 -0.000102477 -0.000347467 0.000041744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154528 RMS 0.000464404 Leave Link 716 at Fri Feb 5 03:35:53 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.018355589 RMS 0.001696994 Search for a local minimum. Step number 12 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16970D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 DE= 1.58D-03 DEPred=-4.40D-04 R=-3.60D+00 Trust test=-3.60D+00 RLast= 2.38D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -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 -0.88133. Iteration 1 RMS(Cart)= 0.06382672 RMS(Int)= 0.00047709 Iteration 2 RMS(Cart)= 0.00127463 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000132 ITry= 1 IFail=0 DXMaxC= 2.76D-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 3.52229 -0.00008 -0.00106 0.00000 -0.00106 3.52123 R2 3.52070 -0.00054 -0.00316 0.00000 -0.00316 3.51754 R3 4.56142 0.00044 0.00221 0.00000 0.00221 4.56363 R4 3.52461 -0.00027 0.00214 0.00000 0.00214 3.52675 R5 3.57116 0.00307 0.00175 0.00000 0.00175 3.57291 R6 4.64089 -0.00208 0.00881 0.00000 0.00881 4.64970 R7 2.70801 0.00210 -0.00045 0.00000 -0.00045 2.70756 R8 2.68823 -0.00230 -0.00177 0.00000 -0.00177 2.68646 R9 2.64302 0.00068 -0.00025 0.00000 -0.00025 2.64277 R10 2.90306 0.00129 -0.00078 0.00000 -0.00078 2.90228 R11 2.05569 -0.00053 -0.00142 0.00000 -0.00142 2.05427 R12 2.63398 -0.00050 -0.00007 0.00000 -0.00007 2.63391 R13 2.62429 -0.00093 -0.00053 0.00000 -0.00053 2.62376 R14 2.05877 -0.00030 -0.00091 0.00000 -0.00091 2.05786 R15 2.05623 -0.00014 -0.00062 0.00000 -0.00062 2.05561 R16 2.65682 -0.00129 -0.00216 0.00000 -0.00216 2.65466 R17 2.88821 -0.00261 -0.00117 0.00000 -0.00117 2.88705 R18 2.07428 -0.00042 -0.00017 0.00000 -0.00017 2.07411 R19 2.91784 -0.00042 -0.00033 0.00000 -0.00033 2.91751 R20 2.91489 0.00023 -0.00008 0.00000 -0.00008 2.91481 R21 2.06906 -0.00121 -0.00099 0.00000 -0.00099 2.06807 R22 2.07768 -0.00026 -0.00055 0.00000 -0.00055 2.07713 R23 2.07716 -0.00017 -0.00080 0.00000 -0.00080 2.07635 R24 2.07604 -0.00025 -0.00081 0.00000 -0.00081 2.07522 R25 2.07511 -0.00007 -0.00042 0.00000 -0.00042 2.07469 R26 2.07124 -0.00025 0.00054 0.00000 0.00054 2.07178 R27 2.07083 -0.00011 -0.00178 0.00000 -0.00178 2.06905 R28 2.92024 -0.00004 -0.00035 0.00000 -0.00035 2.91989 R29 2.91515 -0.00003 -0.00061 0.00000 -0.00061 2.91454 R30 2.06955 -0.00054 -0.00074 0.00000 -0.00074 2.06881 R31 2.07216 -0.00043 -0.00003 0.00000 -0.00003 2.07213 R32 2.07448 -0.00010 -0.00051 0.00000 -0.00051 2.07396 R33 2.07793 -0.00033 -0.00086 0.00000 -0.00086 2.07707 R34 2.07475 -0.00037 -0.00069 0.00000 -0.00069 2.07406 R35 2.06192 0.00223 -0.00042 0.00000 -0.00042 2.06150 R36 2.70438 -0.00234 -0.00511 0.00000 -0.00511 2.69927 R37 2.69621 -0.00011 -0.00230 0.00000 -0.00230 2.69391 R38 2.65235 -0.00150 -0.00266 0.00000 -0.00266 2.64968 R39 2.86699 -0.00026 -0.00105 0.00000 -0.00105 2.86594 R40 2.05332 -0.00002 -0.00038 0.00000 -0.00038 2.05294 R41 2.63120 -0.00024 0.00003 0.00000 0.00003 2.63124 R42 2.62792 -0.00003 -0.00069 0.00000 -0.00069 2.62723 R43 2.05810 -0.00026 -0.00094 0.00000 -0.00094 2.05716 R44 2.05746 -0.00016 -0.00110 0.00000 -0.00110 2.05636 R45 2.64939 -0.00032 -0.00065 0.00000 -0.00065 2.64875 R46 2.88681 -0.00156 0.00239 0.00000 0.00239 2.88920 R47 2.12139 -0.00053 -0.00041 0.00000 -0.00041 2.12098 R48 2.89930 0.00038 0.00014 0.00000 0.00014 2.89944 R49 2.91724 0.00029 0.00171 0.00000 0.00171 2.91896 R50 2.06398 0.00118 0.00064 0.00000 0.00064 2.06462 R51 2.06987 0.00026 -0.00054 0.00000 -0.00054 2.06933 R52 2.07662 0.00006 0.00015 0.00000 0.00015 2.07677 R53 2.07625 -0.00007 -0.00047 0.00000 -0.00047 2.07578 R54 2.07472 -0.00008 -0.00053 0.00000 -0.00053 2.07419 R55 2.07332 -0.00035 -0.00121 0.00000 -0.00121 2.07212 R56 2.05697 -0.00175 -0.00169 0.00000 -0.00169 2.05528 R57 2.91671 -0.00036 -0.00002 0.00000 -0.00002 2.91669 R58 2.90938 -0.00007 0.00035 0.00000 0.00035 2.90973 R59 2.07523 -0.00016 -0.00089 0.00000 -0.00089 2.07434 R60 2.07731 -0.00034 -0.00092 0.00000 -0.00092 2.07639 R61 2.07637 -0.00028 -0.00068 0.00000 -0.00068 2.07569 R62 2.07698 -0.00023 -0.00146 0.00000 -0.00146 2.07552 R63 2.07582 -0.00008 -0.00057 0.00000 -0.00057 2.07525 R64 2.06766 0.00045 0.00122 0.00000 0.00122 2.06888 R65 2.68497 -0.00076 0.00010 0.00000 0.00010 2.68507 R66 2.69066 0.00092 0.00044 0.00000 0.00044 2.69110 R67 2.65279 -0.00092 -0.00120 0.00000 -0.00120 2.65159 R68 2.89129 -0.00008 -0.00006 0.00000 -0.00006 2.89123 R69 2.05851 -0.00027 -0.00090 0.00000 -0.00090 2.05760 R70 2.63003 -0.00159 -0.00269 0.00000 -0.00269 2.62734 R71 2.63952 -0.00053 -0.00192 0.00000 -0.00192 2.63760 R72 2.05835 -0.00032 -0.00100 0.00000 -0.00100 2.05735 R73 2.05633 -0.00094 -0.00222 0.00000 -0.00222 2.05411 R74 2.64478 0.00099 0.00047 0.00000 0.00047 2.64525 R75 2.87464 0.00153 0.00311 0.00000 0.00311 2.87776 R76 2.06472 0.00016 -0.00042 0.00000 -0.00042 2.06430 R77 2.90848 -0.00011 0.00047 0.00000 0.00047 2.90896 R78 2.91800 0.00002 -0.00029 0.00000 -0.00029 2.91770 R79 2.06872 -0.00049 -0.00113 0.00000 -0.00113 2.06759 R80 2.07673 -0.00017 -0.00065 0.00000 -0.00065 2.07609 R81 2.07717 -0.00016 -0.00056 0.00000 -0.00056 2.07662 R82 2.07568 -0.00020 -0.00083 0.00000 -0.00083 2.07485 R83 2.07721 -0.00012 -0.00070 0.00000 -0.00070 2.07650 R84 2.07507 -0.00026 -0.00088 0.00000 -0.00088 2.07419 R85 2.10944 -0.00062 0.00208 0.00000 0.00208 2.11152 R86 2.91189 0.00052 -0.00019 0.00000 -0.00019 2.91171 R87 2.90239 -0.00062 -0.00216 0.00000 -0.00216 2.90024 R88 2.07072 0.00006 -0.00032 0.00000 -0.00032 2.07040 R89 2.06733 0.00092 -0.00048 0.00000 -0.00048 2.06685 R90 2.07855 -0.00061 -0.00212 0.00000 -0.00212 2.07643 R91 2.07753 -0.00071 -0.00230 0.00000 -0.00230 2.07523 R92 2.07150 -0.00148 -0.00089 0.00000 -0.00089 2.07060 R93 2.07451 -0.00031 -0.00121 0.00000 -0.00121 2.07330 R94 2.69323 0.00163 0.00187 0.00000 0.00187 2.69511 R95 2.69786 0.00322 0.00183 0.00000 0.00183 2.69969 R96 2.64658 -0.00069 -0.00160 0.00000 -0.00160 2.64498 R97 2.88378 -0.00129 0.00136 0.00000 0.00136 2.88514 R98 2.05850 -0.00052 -0.00187 0.00000 -0.00187 2.05663 R99 2.63016 -0.00139 -0.00199 0.00000 -0.00199 2.62817 R100 2.63034 -0.00161 -0.00223 0.00000 -0.00223 2.62811 R101 2.05886 -0.00030 -0.00096 0.00000 -0.00096 2.05790 R102 2.05789 -0.00064 -0.00166 0.00000 -0.00166 2.05623 R103 2.65534 -0.00037 -0.00150 0.00000 -0.00150 2.65384 R104 2.88999 0.00087 0.00081 0.00000 0.00081 2.89080 R105 2.06592 -0.00058 0.00109 0.00000 0.00109 2.06701 R106 2.90960 -0.00029 -0.00084 0.00000 -0.00084 2.90876 R107 2.91250 0.00033 0.00065 0.00000 0.00065 2.91315 R108 2.07237 -0.00021 -0.00171 0.00000 -0.00171 2.07066 R109 2.07607 -0.00042 -0.00088 0.00000 -0.00088 2.07520 R110 2.07843 -0.00043 -0.00143 0.00000 -0.00143 2.07700 R111 2.07660 -0.00033 -0.00106 0.00000 -0.00106 2.07554 R112 2.07667 -0.00009 -0.00065 0.00000 -0.00065 2.07602 R113 2.07317 0.00001 -0.00015 0.00000 -0.00015 2.07302 R114 2.06299 -0.00041 -0.00082 0.00000 -0.00082 2.06217 R115 2.91840 -0.00044 -0.00113 0.00000 -0.00113 2.91727 R116 2.91417 0.00029 0.00013 0.00000 0.00013 2.91430 R117 2.06807 -0.00193 -0.00271 0.00000 -0.00271 2.06537 R118 2.07607 -0.00019 -0.00059 0.00000 -0.00059 2.07548 R119 2.07674 0.00003 -0.00034 0.00000 -0.00034 2.07640 R120 2.07672 -0.00056 -0.00155 0.00000 -0.00155 2.07518 R121 2.07645 -0.00017 -0.00066 0.00000 -0.00066 2.07579 R122 2.07342 -0.00010 -0.00034 0.00000 -0.00034 2.07308 A1 1.88036 -0.00963 -0.00469 0.00000 -0.00468 1.87568 A2 1.96949 0.01836 -0.00458 0.00000 -0.00456 1.96493 A3 2.01169 -0.01031 -0.01198 0.00000 -0.01197 1.99972 A4 1.78970 0.00235 0.00403 0.00000 0.00403 1.79373 A5 1.85860 0.00459 0.00349 0.00000 0.00350 1.86210 A6 1.57944 -0.00462 0.00915 0.00000 0.00915 1.58860 A7 2.00912 0.00643 0.00451 0.00000 0.00451 2.01362 A8 2.18680 -0.00657 -0.00472 0.00000 -0.00472 2.18208 A9 2.08255 -0.00016 0.00017 0.00000 0.00017 2.08271 A10 2.08070 -0.00157 -0.00117 0.00000 -0.00117 2.07953 A11 2.15049 0.00468 -0.00196 0.00000 -0.00196 2.14853 A12 2.05161 -0.00308 0.00334 0.00000 0.00334 2.05495 A13 2.08624 -0.00033 -0.00023 0.00000 -0.00023 2.08601 A14 2.11744 0.00078 0.00005 0.00000 0.00005 2.11749 A15 2.07950 -0.00045 0.00018 0.00000 0.00018 2.07968 A16 2.08234 -0.00009 0.00062 0.00000 0.00062 2.08296 A17 2.09900 0.00015 -0.00001 0.00000 -0.00001 2.09899 A18 2.10156 -0.00005 -0.00057 0.00000 -0.00057 2.10099 A19 2.08093 0.00031 0.00144 0.00000 0.00145 2.08238 A20 2.12762 -0.00030 -0.00142 0.00000 -0.00142 2.12621 A21 2.07461 0.00000 -0.00002 0.00000 -0.00002 2.07459 A22 2.07095 0.00138 0.00137 0.00000 0.00138 2.07233 A23 2.17899 -0.00092 -0.00242 0.00000 -0.00241 2.17658 A24 2.03250 -0.00036 0.00149 0.00000 0.00149 2.03399 A25 1.88400 -0.00017 0.00224 0.00000 0.00224 1.88624 A26 1.94661 0.00354 -0.00385 0.00000 -0.00385 1.94276 A27 1.98440 -0.00238 -0.00007 0.00000 -0.00007 1.98433 A28 1.87227 -0.00082 0.00133 0.00000 0.00133 1.87360 A29 1.86547 0.00138 0.00029 0.00000 0.00029 1.86576 A30 1.90588 -0.00154 0.00036 0.00000 0.00036 1.90624 A31 1.94116 0.00075 -0.00317 0.00000 -0.00317 1.93799 A32 1.92269 -0.00050 0.00063 0.00000 0.00063 1.92332 A33 1.91908 0.00035 0.00104 0.00000 0.00104 1.92011 A34 1.88921 -0.00052 0.00051 0.00000 0.00051 1.88972 A35 1.89928 -0.00012 0.00112 0.00000 0.00112 1.90039 A36 1.89140 0.00001 -0.00005 0.00000 -0.00005 1.89134 A37 1.94680 0.00018 0.00004 0.00000 0.00004 1.94684 A38 1.90383 0.00017 0.00079 0.00000 0.00079 1.90462 A39 1.95657 -0.00013 -0.00048 0.00000 -0.00048 1.95609 A40 1.87320 -0.00018 0.00015 0.00000 0.00015 1.87335 A41 1.88766 -0.00026 -0.00102 0.00000 -0.00102 1.88663 A42 1.89322 0.00022 0.00055 0.00000 0.00055 1.89377 A43 1.88887 0.00089 0.00018 0.00000 0.00018 1.88905 A44 1.93289 0.00010 0.00139 0.00000 0.00139 1.93428 A45 1.96461 -0.00261 -0.00163 0.00000 -0.00163 1.96298 A46 1.88596 0.00035 -0.00037 0.00000 -0.00037 1.88559 A47 1.89989 -0.00090 -0.00210 0.00000 -0.00210 1.89779 A48 1.88989 0.00223 0.00249 0.00000 0.00249 1.89238 A49 1.94399 0.00029 0.00009 0.00000 0.00009 1.94408 A50 1.90986 0.00021 0.00052 0.00000 0.00052 1.91038 A51 1.93668 -0.00042 0.00005 0.00000 0.00005 1.93674 A52 1.89483 0.00004 -0.00036 0.00000 -0.00036 1.89446 A53 1.90235 -0.00002 -0.00082 0.00000 -0.00082 1.90153 A54 1.87436 -0.00010 0.00052 0.00000 0.00052 1.87488 A55 1.92025 0.00031 0.00000 0.00000 0.00000 1.92025 A56 1.91350 0.00041 0.00128 0.00000 0.00128 1.91478 A57 1.95892 -0.00134 -0.00261 0.00000 -0.00261 1.95632 A58 1.88501 -0.00009 0.00040 0.00000 0.00040 1.88541 A59 1.89477 0.00035 0.00006 0.00000 0.00006 1.89483 A60 1.88965 0.00040 0.00098 0.00000 0.00098 1.89063 A61 2.14617 -0.00926 -0.00467 0.00000 -0.00467 2.14150 A62 2.06426 0.00878 0.00261 0.00000 0.00261 2.06687 A63 2.07010 0.00063 0.00124 0.00000 0.00124 2.07135 A64 2.08267 0.00078 0.00015 0.00000 0.00015 2.08281 A65 2.13597 -0.00233 -0.00022 0.00000 -0.00022 2.13575 A66 2.05904 0.00163 -0.00029 0.00000 -0.00029 2.05875 A67 2.08284 -0.00007 -0.00062 0.00000 -0.00062 2.08222 A68 2.11921 -0.00042 -0.00021 0.00000 -0.00021 2.11900 A69 2.08074 0.00050 0.00078 0.00000 0.00078 2.08152 A70 2.07824 -0.00012 -0.00038 0.00000 -0.00038 2.07785 A71 2.09953 0.00009 0.00005 0.00000 0.00005 2.09958 A72 2.10469 0.00005 0.00030 0.00000 0.00030 2.10499 A73 2.08720 0.00012 0.00068 0.00000 0.00068 2.08788 A74 2.12631 0.00026 -0.00085 0.00000 -0.00084 2.12546 A75 2.06967 -0.00039 0.00017 0.00000 0.00017 2.06985 A76 2.08035 -0.00095 -0.00056 0.00000 -0.00056 2.07980 A77 2.16873 0.00262 -0.00021 0.00000 -0.00021 2.16852 A78 2.03220 -0.00163 0.00083 0.00000 0.00083 2.03303 A79 1.86541 0.00004 0.00090 0.00000 0.00090 1.86631 A80 2.04267 -0.00114 -0.00310 0.00000 -0.00310 2.03957 A81 1.91488 0.00060 0.00309 0.00000 0.00309 1.91797 A82 1.83145 0.00022 0.00018 0.00000 0.00018 1.83163 A83 1.88813 -0.00062 0.00020 0.00000 0.00020 1.88833 A84 1.91367 0.00084 -0.00116 0.00000 -0.00116 1.91251 A85 1.95187 -0.00030 -0.00026 0.00000 -0.00026 1.95162 A86 1.90774 -0.00028 -0.00041 0.00000 -0.00041 1.90733 A87 1.92569 0.00055 -0.00089 0.00000 -0.00089 1.92480 A88 1.88782 0.00019 0.00087 0.00000 0.00087 1.88869 A89 1.90018 -0.00010 0.00018 0.00000 0.00018 1.90036 A90 1.88913 -0.00006 0.00057 0.00000 0.00057 1.88969 A91 1.89791 0.00018 -0.00053 0.00000 -0.00053 1.89738 A92 1.92822 0.00015 0.00005 0.00000 0.00005 1.92827 A93 1.95044 0.00007 0.00287 0.00000 0.00287 1.95332 A94 1.89904 -0.00011 0.00007 0.00000 0.00007 1.89911 A95 1.88860 -0.00012 -0.00103 0.00000 -0.00103 1.88758 A96 1.89860 -0.00019 -0.00150 0.00000 -0.00150 1.89709 A97 1.90476 -0.00008 0.00311 0.00000 0.00311 1.90787 A98 1.91461 0.00073 -0.00632 0.00000 -0.00632 1.90829 A99 1.98145 -0.00107 0.00174 0.00000 0.00174 1.98319 A100 1.86357 0.00001 0.00196 0.00000 0.00196 1.86553 A101 1.85569 0.00025 0.00022 0.00000 0.00022 1.85591 A102 1.93894 0.00019 -0.00033 0.00000 -0.00033 1.93861 A103 1.93280 0.00009 0.00010 0.00000 0.00010 1.93291 A104 1.92246 -0.00031 -0.00104 0.00000 -0.00104 1.92142 A105 1.93497 0.00017 -0.00155 0.00000 -0.00155 1.93342 A106 1.89485 0.00009 0.00059 0.00000 0.00059 1.89543 A107 1.88684 -0.00008 0.00086 0.00000 0.00086 1.88771 A108 1.89070 0.00004 0.00113 0.00000 0.00113 1.89183 A109 1.94671 -0.00048 0.00072 0.00000 0.00072 1.94743 A110 1.91037 0.00040 0.00125 0.00000 0.00125 1.91162 A111 1.93470 -0.00020 -0.00070 0.00000 -0.00070 1.93400 A112 1.88392 0.00009 -0.00091 0.00000 -0.00091 1.88301 A113 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-0.00074 -1.15048 D182 1.02513 -0.00021 -0.00135 0.00000 -0.00135 1.02377 D183 0.07133 -0.00015 -0.00450 0.00000 -0.00450 0.06683 D184 -3.11972 0.00027 -0.00034 0.00000 -0.00034 -3.12006 D185 -3.05857 -0.00025 -0.00679 0.00000 -0.00679 -3.06535 D186 0.03356 0.00018 -0.00263 0.00000 -0.00263 0.03093 D187 3.05239 0.00074 0.00338 0.00000 0.00338 3.05577 D188 -0.06765 0.00037 0.00230 0.00000 0.00230 -0.06535 D189 -0.03991 0.00033 -0.00076 0.00000 -0.00076 -0.04067 D190 3.12322 -0.00004 -0.00183 0.00000 -0.00183 3.12139 D191 -0.05053 0.00006 0.00444 0.00000 0.00444 -0.04609 D192 2.95006 0.00163 0.01185 0.00000 0.01185 2.96191 D193 3.11261 -0.00030 0.00347 0.00000 0.00347 3.11608 D194 -0.16998 0.00127 0.01087 0.00000 0.01087 -0.15911 D195 -0.73161 0.00039 -0.02130 0.00000 -0.02130 -0.75291 D196 1.28795 0.00046 -0.01330 0.00000 -0.01330 1.27465 D197 -2.79075 0.00121 -0.01300 0.00000 -0.01300 -2.80375 D198 2.55321 -0.00085 -0.02854 0.00000 -0.02854 2.52467 D199 -1.71041 -0.00079 -0.02054 0.00000 -0.02053 -1.73095 D200 0.49408 -0.00004 -0.02024 0.00000 -0.02024 0.47384 D201 -1.07604 -0.00004 -0.00701 0.00000 -0.00701 -1.08304 D202 3.11160 -0.00003 -0.00755 0.00000 -0.00755 3.10405 D203 1.03165 -0.00001 -0.00761 0.00000 -0.00761 1.02404 D204 1.02049 -0.00006 -0.01017 0.00000 -0.01017 1.01032 D205 -1.07506 -0.00005 -0.01071 0.00000 -0.01071 -1.08578 D206 3.12817 -0.00003 -0.01077 0.00000 -0.01077 3.11740 D207 3.03791 0.00005 -0.00864 0.00000 -0.00864 3.02927 D208 0.94236 0.00006 -0.00918 0.00000 -0.00918 0.93318 D209 -1.13759 0.00008 -0.00924 0.00000 -0.00924 -1.14683 D210 -1.13707 -0.00016 -0.00016 0.00000 -0.00016 -1.13723 D211 3.05943 -0.00018 -0.00024 0.00000 -0.00024 3.05919 D212 0.96359 -0.00020 -0.00012 0.00000 -0.00012 0.96347 D213 3.09807 0.00005 -0.00037 0.00000 -0.00037 3.09770 D214 1.01139 0.00003 -0.00046 0.00000 -0.00046 1.01093 D215 -1.08446 0.00000 -0.00033 0.00000 -0.00033 -1.08479 D216 1.06294 0.00019 -0.00127 0.00000 -0.00127 1.06167 D217 -1.02374 0.00017 -0.00135 0.00000 -0.00135 -1.02509 D218 -3.11958 0.00015 -0.00123 0.00000 -0.00123 -3.12081 D219 -0.97098 -0.00053 -0.00785 0.00000 -0.00785 -0.97884 D220 -3.07271 -0.00050 -0.00898 0.00000 -0.00898 -3.08169 D221 1.10856 -0.00045 -0.00354 0.00000 -0.00354 1.10503 D222 1.06203 0.00023 -0.00293 0.00000 -0.00293 1.05909 D223 -1.03971 0.00026 -0.00406 0.00000 -0.00406 -1.04376 D224 3.14157 0.00031 0.00138 0.00000 0.00138 -3.14023 D225 3.06479 0.00030 -0.01167 0.00000 -0.01167 3.05312 D226 0.96306 0.00034 -0.01279 0.00000 -0.01279 0.95027 D227 -1.13885 0.00039 -0.00735 0.00000 -0.00735 -1.14620 D228 -1.19409 -0.00098 -0.00716 0.00000 -0.00716 -1.20125 D229 3.01854 -0.00121 -0.00603 0.00000 -0.00603 3.01250 D230 0.91350 -0.00094 -0.00524 0.00000 -0.00524 0.90826 D231 3.00445 -0.00009 -0.00278 0.00000 -0.00278 3.00167 D232 0.93389 -0.00033 -0.00165 0.00000 -0.00165 0.93224 D233 -1.17115 -0.00006 -0.00085 0.00000 -0.00085 -1.17200 D234 0.98599 0.00070 -0.00143 0.00000 -0.00143 0.98457 D235 -1.08457 0.00047 -0.00030 0.00000 -0.00030 -1.08487 D236 3.09358 0.00074 0.00050 0.00000 0.00050 3.09407 D237 3.09664 -0.00134 -0.00441 0.00000 -0.00441 3.09223 D238 -0.07843 -0.00104 -0.00540 0.00000 -0.00540 -0.08383 D239 -0.02616 0.00034 -0.00268 0.00000 -0.00268 -0.02884 D240 3.08195 0.00065 -0.00367 0.00000 -0.00367 3.07828 D241 -3.09767 0.00166 0.00754 0.00000 0.00754 -3.09013 D242 0.09775 0.00113 0.00756 0.00000 0.00756 0.10531 D243 0.02338 -0.00017 0.00564 0.00000 0.00564 0.02902 D244 -3.06439 -0.00070 0.00566 0.00000 0.00566 -3.05873 D245 -3.14137 0.00001 0.00233 0.00000 0.00233 -3.13904 D246 0.00968 -0.00021 -0.00088 0.00000 -0.00088 0.00880 D247 0.03181 -0.00036 0.00320 0.00000 0.00320 0.03501 D248 -3.10032 -0.00058 -0.00001 0.00000 -0.00001 -3.10034 D249 -0.11626 -0.00013 -0.00756 0.00000 -0.00756 -0.12382 D250 1.93824 -0.00024 -0.01092 0.00000 -0.01092 1.92732 D251 -2.16501 -0.00011 -0.00751 0.00000 -0.00751 -2.17253 D252 2.99266 0.00022 -0.00847 0.00000 -0.00847 2.98420 D253 -1.23602 0.00011 -0.01183 0.00000 -0.01183 -1.24786 D254 0.94391 0.00025 -0.00842 0.00000 -0.00842 0.93549 D255 0.00974 -0.00004 0.00147 0.00000 0.00147 0.01121 D256 -3.14141 0.00012 0.00173 0.00000 0.00173 -3.13968 D257 -3.12233 -0.00026 -0.00176 0.00000 -0.00176 -3.12410 D258 0.00971 -0.00010 -0.00150 0.00000 -0.00150 0.00820 D259 3.11409 0.00019 -0.00127 0.00000 -0.00127 3.11283 D260 -0.01249 0.00022 0.00167 0.00000 0.00167 -0.01082 D261 -0.01796 0.00003 -0.00153 0.00000 -0.00153 -0.01948 D262 3.13864 0.00006 0.00141 0.00000 0.00141 3.14006 D263 -0.00424 -0.00013 -0.00527 0.00000 -0.00527 -0.00951 D264 3.08843 0.00051 -0.00525 0.00000 -0.00525 3.08318 D265 -3.13093 -0.00010 -0.00233 0.00000 -0.00233 -3.13326 D266 -0.03826 0.00054 -0.00231 0.00000 -0.00231 -0.04057 D267 -0.12974 0.00112 0.02154 0.00000 0.02154 -0.10820 D268 1.91798 0.00209 0.02104 0.00000 0.02104 1.93902 D269 -2.21086 0.00115 0.02194 0.00000 0.02194 -2.18892 D270 3.06421 0.00054 0.02153 0.00000 0.02153 3.08573 D271 -1.17126 0.00150 0.02103 0.00000 0.02103 -1.15023 D272 0.98308 0.00057 0.02193 0.00000 0.02193 1.00501 D273 -1.03456 0.00018 -0.00774 0.00000 -0.00774 -1.04230 D274 -3.12864 0.00015 -0.00779 0.00000 -0.00779 -3.13642 D275 1.06924 0.00018 -0.00592 0.00000 -0.00592 1.06332 D276 1.01895 -0.00014 -0.01021 0.00000 -0.01021 1.00873 D277 -1.07513 -0.00017 -0.01026 0.00000 -0.01026 -1.08539 D278 3.12275 -0.00014 -0.00839 0.00000 -0.00839 3.11435 D279 3.05728 -0.00011 -0.01250 0.00000 -0.01250 3.04478 D280 0.96319 -0.00014 -0.01254 0.00000 -0.01254 0.95065 D281 -1.12211 -0.00011 -0.01067 0.00000 -0.01067 -1.13279 D282 -1.16844 0.00028 -0.00058 0.00000 -0.00058 -1.16902 D283 3.02986 0.00029 -0.00014 0.00000 -0.00014 3.02972 D284 0.93762 0.00024 -0.00055 0.00000 -0.00055 0.93707 D285 3.06383 0.00012 -0.00108 0.00000 -0.00108 3.06275 D286 0.97894 0.00013 -0.00063 0.00000 -0.00063 0.97831 D287 -1.11330 0.00007 -0.00104 0.00000 -0.00104 -1.11434 D288 1.02227 -0.00033 0.00155 0.00000 0.00155 1.02381 D289 -1.06262 -0.00032 0.00199 0.00000 0.00199 -1.06063 D290 3.12832 -0.00038 0.00158 0.00000 0.00158 3.12991 D291 -1.02863 0.00001 0.00672 0.00000 0.00672 -1.02192 D292 -3.11917 -0.00009 0.00616 0.00000 0.00616 -3.11301 D293 1.08120 0.00000 0.00518 0.00000 0.00518 1.08638 D294 1.04635 0.00038 0.00451 0.00000 0.00451 1.05087 D295 -1.04418 0.00027 0.00396 0.00000 0.00396 -1.04022 D296 -3.12699 0.00037 0.00298 0.00000 0.00298 -3.12402 D297 3.07843 -0.00012 0.00332 0.00000 0.00332 3.08175 D298 0.98790 -0.00022 0.00276 0.00000 0.00276 0.99066 D299 -1.09491 -0.00013 0.00178 0.00000 0.00178 -1.09313 D300 -1.12236 -0.00006 0.00393 0.00000 0.00393 -1.11843 D301 3.07830 -0.00001 0.00500 0.00000 0.00500 3.08329 D302 0.99134 0.00000 0.00432 0.00000 0.00432 0.99566 D303 3.06417 -0.00002 0.00357 0.00000 0.00357 3.06774 D304 0.98164 0.00003 0.00464 0.00000 0.00464 0.98628 D305 -1.10531 0.00004 0.00396 0.00000 0.00396 -1.10135 D306 1.04375 -0.00013 0.00193 0.00000 0.00193 1.04568 D307 -1.03878 -0.00007 0.00300 0.00000 0.00300 -1.03578 D308 -3.12573 -0.00006 0.00232 0.00000 0.00232 -3.12341 Item Value Threshold Converged? Maximum Force 0.018356 0.000015 NO RMS Force 0.001697 0.000010 NO Maximum Displacement 0.276415 0.000060 NO RMS Displacement 0.064046 0.000040 NO Predicted change in Energy=-2.035347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 03:35:58 2016, MaxMem= 2147483648 cpu: 39.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.63D-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 -2.157897 -0.201107 0.966014 2 15 0 1.497945 -0.243662 -0.502922 3 6 0 -2.542965 -1.223483 -0.543476 4 6 0 -3.094761 -2.519758 -0.282613 5 6 0 -3.625446 -3.260280 -1.343645 6 1 0 -4.060001 -4.237737 -1.150089 7 6 0 -3.613013 -2.768855 -2.647886 8 6 0 -3.010262 -1.545501 -2.908345 9 1 0 -2.968717 -1.179496 -3.931860 10 6 0 -2.445075 -0.765567 -1.885755 11 6 0 -3.158645 -3.136917 1.122297 12 1 0 -2.328410 -2.727617 1.712085 13 6 0 -4.468658 -2.754386 1.844170 14 1 0 -4.522904 -1.674595 2.013783 15 1 0 -4.526497 -3.259652 2.818614 16 1 0 -5.334040 -3.063688 1.241909 17 6 0 -3.002473 -4.671403 1.132906 18 1 0 -3.897690 -5.170626 0.738800 19 1 0 -2.866802 -5.012039 2.167748 20 1 0 -2.140246 -5.001917 0.541905 21 6 0 -1.733055 0.515059 -2.318278 22 1 0 -1.223160 0.935163 -1.445171 23 6 0 -0.667282 0.213948 -3.395736 24 1 0 0.076719 -0.502167 -3.032201 25 1 0 -0.152645 1.142550 -3.669981 26 1 0 -1.131477 -0.185762 -4.306367 27 6 0 -2.707697 1.571026 -2.878392 28 1 0 -3.219988 1.176403 -3.767175 29 1 0 -2.149929 2.467561 -3.177934 30 1 0 -3.460376 1.864355 -2.145251 31 6 0 -2.816337 1.513300 0.662556 32 6 0 -2.057075 2.691448 0.937863 33 6 0 -2.594337 3.945864 0.615653 34 1 0 -2.003327 4.839491 0.795484 35 6 0 -3.883631 4.073777 0.105644 36 6 0 -4.667890 2.935167 -0.040511 37 1 0 -5.697042 3.030886 -0.380833 38 6 0 -4.170624 1.655206 0.240679 39 6 0 -0.749379 2.653841 1.705044 40 1 0 -0.146314 1.807170 1.281748 41 6 0 0.159207 3.884560 1.586989 42 1 0 0.294378 4.191274 0.547124 43 1 0 1.143482 3.648820 2.005020 44 1 0 -0.263388 4.725866 2.153887 45 6 0 -1.022800 2.353350 3.195304 46 1 0 -1.585841 3.192246 3.626405 47 1 0 -0.078793 2.241528 3.744033 48 1 0 -1.615937 1.440502 3.326638 49 6 0 -5.168642 0.500633 0.148699 50 1 0 -4.648379 -0.439024 0.319744 51 6 0 -6.218906 0.642328 1.270790 52 1 0 -5.733698 0.684117 2.254537 53 1 0 -6.906030 -0.214952 1.255045 54 1 0 -6.807311 1.560582 1.140050 55 6 0 -5.844090 0.377052 -1.229475 56 1 0 -6.419261 1.278631 -1.479741 57 1 0 -6.537460 -0.474532 -1.223405 58 1 0 -5.099260 0.208472 -2.013954 59 6 0 2.726260 -1.643896 -0.386426 60 6 0 4.005284 -1.484425 -0.984390 61 6 0 4.968765 -2.489893 -0.812355 62 1 0 5.957372 -2.347416 -1.245855 63 6 0 4.683374 -3.658158 -0.114697 64 6 0 3.386882 -3.869835 0.356942 65 1 0 3.143986 -4.817302 0.831126 66 6 0 2.393693 -2.894819 0.207339 67 6 0 4.373104 -0.312730 -1.896893 68 1 0 3.496266 0.329430 -2.006787 69 6 0 5.520139 0.550352 -1.341006 70 1 0 5.244627 1.009797 -0.387009 71 1 0 5.767282 1.350734 -2.051829 72 1 0 6.422177 -0.058513 -1.188737 73 6 0 4.712678 -0.823159 -3.313944 74 1 0 5.616222 -1.446914 -3.305985 75 1 0 4.893202 0.029117 -3.983631 76 1 0 3.887733 -1.421548 -3.721568 77 6 0 0.948334 -3.258073 0.520440 78 1 0 0.455133 -2.362162 0.970557 79 6 0 0.211549 -3.568902 -0.796611 80 1 0 0.278402 -2.730823 -1.499117 81 1 0 -0.847725 -3.776224 -0.619971 82 1 0 0.674978 -4.449220 -1.263120 83 6 0 0.746830 -4.381102 1.546905 84 1 0 1.072553 -5.347162 1.138739 85 1 0 -0.317683 -4.467449 1.791753 86 1 0 1.309323 -4.185672 2.468388 87 6 0 2.492898 1.238179 0.120761 88 6 0 2.455853 2.410153 -0.691100 89 6 0 3.116943 3.570015 -0.270705 90 1 0 3.077360 4.456925 -0.900204 91 6 0 3.824627 3.605190 0.926031 92 6 0 3.884821 2.458679 1.710912 93 1 0 4.459933 2.474332 2.634485 94 6 0 3.240944 1.267794 1.337515 95 6 0 1.755094 2.461803 -2.046546 96 1 0 1.437368 1.443607 -2.288937 97 6 0 0.491518 3.339743 -2.003147 98 1 0 -0.234437 2.964921 -1.272969 99 1 0 0.006100 3.354337 -2.988074 100 1 0 0.746769 4.374700 -1.735318 101 6 0 2.702382 2.921539 -3.172485 102 1 0 3.005048 3.969487 -3.043942 103 1 0 2.193640 2.835030 -4.142322 104 1 0 3.609269 2.304850 -3.197957 105 6 0 3.464769 0.070789 2.263364 106 1 0 2.873921 -0.773977 1.905454 107 6 0 4.942050 -0.376499 2.236131 108 1 0 5.252519 -0.645164 1.223235 109 1 0 5.076484 -1.253581 2.883366 110 1 0 5.594866 0.427081 2.604112 111 6 0 3.029627 0.360991 3.714141 112 1 0 3.639498 1.155978 4.163534 113 1 0 3.153757 -0.544084 4.324101 114 1 0 1.975911 0.663113 3.757419 115 32 0 0.177943 -0.287016 1.573098 116 1 0 4.332660 4.515418 1.241134 117 1 0 -4.052256 -3.349806 -3.457468 118 1 0 -4.283117 5.056874 -0.137230 119 1 0 5.448817 -4.419356 0.026541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759944 0.0493914 0.0413300 Leave Link 202 at Fri Feb 5 03:35:59 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9405.7964066340 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3432951894 Hartrees. Nuclear repulsion after empirical dispersion term = 9405.4531114446 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 03:35:59 2016, MaxMem= 2147483648 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.76D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5822705654 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 03:58:14 2016, MaxMem= 2147483648 cpu: 10644.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 03:58:16 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000977 0.000630 -0.000184 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007232 -0.004628 0.001320 Ang= -1.00 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.19D-01 Max alpha theta= 2.041 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Feb 5 03:58:43 2016, MaxMem= 2147483648 cpu: 216.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00907942061 DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00907942061 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.653 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=8.18D-04 OVMax= 6.00D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -4630.00899742726 Delta-E= 0.000081993352 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00899742726 IErMin= 1 ErrMin= 8.06D-06 ErrMax= 8.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 6.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=8.18D-04 DE= 8.20D-05 OVMax= 7.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.56D-06 CP: 1.00D+00 E= -4630.00899778872 Delta-E= -0.000000361466 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00899778872 IErMin= 1 ErrMin= 8.06D-06 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-07 BMatP= 6.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D+00 0.547D+00 Coeff: 0.453D+00 0.547D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.22D-04 DE=-3.61D-07 OVMax= 9.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 9.90D-01 E= -4630.00899761608 Delta-E= 0.000000172640 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00899778872 IErMin= 1 ErrMin= 8.06D-06 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 4.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-01 0.515D+00 0.423D+00 Coeff: 0.612D-01 0.515D+00 0.423D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=1.20D-04 DE= 1.73D-07 OVMax= 4.97D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.02D+00 5.44D-01 E= -4630.00899834422 Delta-E= -0.000000728140 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00899834422 IErMin= 4 ErrMin= 5.56D-06 ErrMax= 5.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 4.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.327D+00 0.312D+00 0.367D+00 Coeff: -0.531D-02 0.327D+00 0.312D+00 0.367D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=2.51D-05 DE=-7.28D-07 OVMax= 9.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.02D+00 5.61D-01 5.34D-01 E= -4630.00899842888 Delta-E= -0.000000084658 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00899842888 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-09 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-02 0.189D+00 0.181D+00 0.259D+00 0.378D+00 Coeff: -0.770D-02 0.189D+00 0.181D+00 0.259D+00 0.378D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=7.30D-06 DE=-8.47D-08 OVMax= 3.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.02D+00 5.43D-01 5.44D-01 7.12D-01 E= -4630.00899843521 Delta-E= -0.000000006332 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00899843521 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 6.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.874D-01 0.821D-01 0.129D+00 0.268D+00 0.438D+00 Coeff: -0.475D-02 0.874D-01 0.821D-01 0.129D+00 0.268D+00 0.438D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.11D-06 DE=-6.33D-09 OVMax= 7.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.02D+00 5.43D-01 5.35D-01 7.49D-01 CP: 7.44D-01 E= -4630.00899843567 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00899843567 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 8.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.293D-01 0.268D-01 0.459D-01 0.117D+00 0.298D+00 Coeff-Com: 0.485D+00 Coeff: -0.191D-02 0.293D-01 0.268D-01 0.459D-01 0.117D+00 0.298D+00 Coeff: 0.485D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=8.63D-07 DE=-4.62D-10 OVMax= 3.07D-06 SCF Done: E(RB97D) = -4630.00899844 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0026 KE= 4.617923892159D+03 PE=-2.974352546162D+04 EE= 1.109013945958D+04 Leave Link 502 at Fri Feb 5 04:22:14 2016, MaxMem= 2147483648 cpu: 11192.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 04:22:18 2016, MaxMem= 2147483648 cpu: 31.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 04:22:18 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 04:29:56 2016, MaxMem= 2147483648 cpu: 3650.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 6.73716423D-02 1.15211904D-01 3.63563620D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000446992 0.000398348 0.000194654 2 15 -0.000093481 0.000622787 -0.000090701 3 6 -0.000218365 0.000309233 0.000050361 4 6 0.000372928 -0.000492906 -0.000112523 5 6 -0.000211234 -0.000043226 0.000198377 6 1 -0.000024483 -0.000124226 0.000214670 7 6 -0.000060025 0.000023143 0.000034853 8 6 0.000038443 -0.000001065 -0.000002894 9 1 0.000009096 -0.000027648 0.000045953 10 6 -0.000012211 -0.000113891 0.000019011 11 6 -0.000126169 -0.000070503 -0.000082070 12 1 -0.000085301 -0.000154836 0.000009504 13 6 0.000382097 -0.000000261 0.000001617 14 1 -0.000071905 -0.000183570 -0.000062917 15 1 0.000044902 -0.000020091 0.000005859 16 1 -0.000044308 -0.000036504 0.000035589 17 6 -0.000044586 0.000257263 0.000024414 18 1 0.000018695 0.000051791 -0.000161366 19 1 -0.000045849 0.000045736 -0.000027816 20 1 -0.000299721 0.000093609 -0.000120150 21 6 -0.000039978 -0.000024385 0.000131994 22 1 0.000038079 -0.000007562 -0.000141630 23 6 -0.000002320 0.000038643 0.000050412 24 1 0.000033723 0.000044085 -0.000072480 25 1 -0.000086782 0.000087699 0.000032450 26 1 -0.000038410 0.000002672 0.000005517 27 6 0.000005777 0.000106646 -0.000065558 28 1 -0.000024220 0.000015407 0.000026054 29 1 0.000019278 -0.000011104 0.000013509 30 1 -0.000122716 -0.000068226 -0.000135319 31 6 -0.000402176 0.000303081 -0.000002990 32 6 0.000196731 -0.000244446 -0.000142600 33 6 -0.000117359 -0.000025144 0.000058899 34 1 0.000084932 -0.000003551 -0.000020217 35 6 0.000087129 -0.000016622 0.000044125 36 6 0.000097937 0.000041003 -0.000018403 37 1 -0.000091979 0.000063751 0.000036605 38 6 -0.000051762 0.000358497 0.000223389 39 6 0.000529015 0.000246380 0.000207168 40 1 -0.000222524 0.000057243 -0.000050793 41 6 -0.000263785 -0.000038478 -0.000022634 42 1 0.000069886 -0.000026856 0.000034547 43 1 0.000078565 0.000024685 -0.000098695 44 1 0.000041049 -0.000085490 0.000063849 45 6 0.000036881 0.000064259 0.000083872 46 1 -0.000003292 -0.000008098 -0.000065862 47 1 0.000025370 -0.000007067 -0.000044544 48 1 -0.000026497 0.000042563 0.000069309 49 6 -0.000082938 -0.000524017 -0.000200905 50 1 0.000231249 0.000195975 -0.000332355 51 6 0.000030369 0.000160570 0.000293378 52 1 0.000005904 -0.000024331 -0.000080764 53 1 -0.000039902 0.000005444 0.000034800 54 1 -0.000068485 0.000030936 -0.000090728 55 6 0.000268548 -0.000015155 0.000249938 56 1 -0.000014225 -0.000169645 -0.000102187 57 1 0.000000830 0.000067050 0.000018913 58 1 -0.000049598 0.000036575 -0.000075372 59 6 0.000409550 -0.000574566 0.000426311 60 6 0.000061224 0.000113372 -0.000038110 61 6 -0.000084633 -0.000095702 -0.000170608 62 1 0.000004223 -0.000000499 0.000118417 63 6 0.000066793 0.000012391 0.000023957 64 6 0.000195881 0.000213280 0.000187643 65 1 -0.000041495 -0.000092279 -0.000088028 66 6 -0.000400818 0.000062292 0.000007580 67 6 -0.000087934 -0.000086423 -0.000265784 68 1 0.000084692 -0.000134608 -0.000009804 69 6 -0.000121867 0.000054976 0.000215161 70 1 -0.000089016 -0.000029297 -0.000042040 71 1 -0.000030291 -0.000064549 -0.000002325 72 1 0.000056138 -0.000050437 0.000050234 73 6 -0.000106243 0.000120610 -0.000060442 74 1 0.000052193 0.000060688 -0.000037582 75 1 0.000016872 -0.000026997 0.000054303 76 1 -0.000029460 0.000016089 0.000001372 77 6 0.000027124 0.000135986 -0.000658005 78 1 -0.000105209 0.000281978 0.000558480 79 6 -0.000308993 -0.000005679 0.000110324 80 1 0.000252684 -0.000161313 -0.000092777 81 1 -0.000063289 -0.000090565 0.000085430 82 1 0.000046922 0.000043895 0.000056287 83 6 -0.000002677 -0.000153406 -0.000129830 84 1 -0.000050750 0.000054797 0.000031097 85 1 0.000307714 -0.000059960 -0.000092736 86 1 0.000048271 -0.000053290 -0.000021524 87 6 0.000067472 -0.000064604 -0.000333254 88 6 -0.000233845 0.000043388 0.000282870 89 6 -0.000179907 -0.000131490 -0.000068667 90 1 0.000035065 -0.000046564 0.000120306 91 6 -0.000083172 -0.000040189 -0.000066093 92 6 0.000169133 0.000008530 0.000059876 93 1 0.000015303 0.000067398 -0.000102184 94 6 -0.000210836 0.000219836 0.000012354 95 6 -0.000141669 0.000084872 -0.000137265 96 1 0.000052146 -0.000243946 -0.000013754 97 6 0.000187939 -0.000163676 0.000199348 98 1 -0.000032801 0.000045128 -0.000031036 99 1 -0.000017642 0.000016274 -0.000065096 100 1 0.000023790 -0.000039124 -0.000023787 101 6 0.000039547 0.000012043 -0.000105349 102 1 0.000011004 -0.000055116 -0.000060535 103 1 0.000018921 0.000001704 0.000073238 104 1 0.000044354 0.000030698 0.000019943 105 6 -0.000199717 -0.000020538 0.000222141 106 1 0.000055127 0.000080466 0.000103848 107 6 -0.000110727 -0.000062196 -0.000307062 108 1 0.000061701 0.000099972 0.000034304 109 1 -0.000040032 0.000013127 -0.000010939 110 1 0.000054937 0.000033272 0.000000310 111 6 -0.000064791 -0.000112151 -0.000037556 112 1 0.000131842 -0.000114693 0.000058726 113 1 -0.000086009 0.000044118 -0.000060352 114 1 0.000052930 0.000010571 -0.000052628 115 32 0.000125976 -0.000377285 -0.000013864 116 1 0.000018921 -0.000023483 -0.000014530 117 1 0.000006543 0.000011646 0.000034864 118 1 -0.000043994 -0.000034010 -0.000027721 119 1 0.000057065 -0.000010929 0.000003427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658005 RMS 0.000148889 Leave Link 716 at Fri Feb 5 04:29:57 2016, MaxMem= 2147483648 cpu: 1.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.002889006 RMS 0.000295922 Search for a local minimum. Step number 13 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29592D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00211 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00233 0.00237 0.00238 0.00250 Eigenvalues --- 0.00257 0.00306 0.00313 0.00323 0.00367 Eigenvalues --- 0.00390 0.00398 0.00408 0.00467 0.00547 Eigenvalues --- 0.00612 0.00972 0.01115 0.01206 0.01231 Eigenvalues --- 0.01237 0.01276 0.01299 0.01325 0.01346 Eigenvalues --- 0.01377 0.01382 0.01568 0.01747 0.01781 Eigenvalues --- 0.01813 0.01869 0.01992 0.02007 0.02016 Eigenvalues --- 0.02112 0.02118 0.02129 0.02131 0.02135 Eigenvalues --- 0.02140 0.02141 0.02158 0.02171 0.02172 Eigenvalues --- 0.02176 0.02185 0.02198 0.02202 0.02205 Eigenvalues --- 0.02212 0.02225 0.03353 0.03438 0.03486 Eigenvalues --- 0.03571 0.03649 0.03684 0.03761 0.03877 Eigenvalues --- 0.04193 0.04802 0.04826 0.04851 0.04869 Eigenvalues --- 0.04879 0.04897 0.04976 0.05005 0.05073 Eigenvalues --- 0.05269 0.05323 0.05353 0.05370 0.05377 Eigenvalues --- 0.05381 0.05386 0.05389 0.05391 0.05400 Eigenvalues --- 0.05415 0.05435 0.05437 0.05445 0.05453 Eigenvalues --- 0.05463 0.05476 0.05488 0.05522 0.05545 Eigenvalues --- 0.05547 0.05564 0.05568 0.05570 0.05575 Eigenvalues --- 0.05586 0.05593 0.05594 0.05596 0.05605 Eigenvalues --- 0.05612 0.05620 0.05626 0.05637 0.05649 Eigenvalues --- 0.05655 0.05702 0.05706 0.05741 0.05909 Eigenvalues --- 0.06710 0.07554 0.08745 0.11640 0.13660 Eigenvalues --- 0.13874 0.15275 0.15823 0.15954 0.15983 Eigenvalues --- 0.15985 0.15994 0.15995 0.15998 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 --- 0.16000 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 0.16007 0.16010 0.16031 0.16049 Eigenvalues --- 0.16128 0.16212 0.16487 0.16636 0.16728 Eigenvalues --- 0.16827 0.16948 0.17033 0.17710 0.18134 Eigenvalues --- 0.18211 0.18264 0.18384 0.18396 0.18626 Eigenvalues --- 0.18813 0.19055 0.19894 0.20642 0.21512 Eigenvalues --- 0.21778 0.22015 0.22072 0.22076 0.22100 Eigenvalues --- 0.22160 0.23040 0.23335 0.23392 0.23421 Eigenvalues --- 0.23737 0.24230 0.24260 0.24434 0.24694 Eigenvalues --- 0.24722 0.24811 0.24835 0.24893 0.24902 Eigenvalues --- 0.24925 0.24944 0.24955 0.24977 0.27929 Eigenvalues --- 0.28089 0.28150 0.28187 0.28220 0.28222 Eigenvalues --- 0.28224 0.28298 0.28340 0.28345 0.28416 Eigenvalues --- 0.28509 0.28527 0.28569 0.28794 0.28862 Eigenvalues --- 0.28941 0.29017 0.29267 0.29349 0.29429 Eigenvalues --- 0.29555 0.29658 0.30700 0.31319 0.31649 Eigenvalues --- 0.32088 0.33417 0.33784 0.33808 0.33825 Eigenvalues --- 0.33838 0.33844 0.33848 0.33862 0.33867 Eigenvalues --- 0.33869 0.33872 0.33877 0.33880 0.33884 Eigenvalues --- 0.33901 0.33905 0.33907 0.33917 0.33926 Eigenvalues --- 0.33938 0.33940 0.33946 0.33947 0.33949 Eigenvalues --- 0.33954 0.33975 0.33979 0.33981 0.33986 Eigenvalues --- 0.33993 0.34003 0.34019 0.34031 0.34045 Eigenvalues --- 0.34062 0.34073 0.34122 0.34149 0.34162 Eigenvalues --- 0.34185 0.34218 0.34256 0.34271 0.34285 Eigenvalues --- 0.34313 0.34336 0.34365 0.34388 0.34433 Eigenvalues --- 0.34503 0.34591 0.34687 0.34860 0.34986 Eigenvalues --- 0.34993 0.35007 0.35026 0.35038 0.35053 Eigenvalues --- 0.35088 0.35101 0.35116 0.35163 0.35254 Eigenvalues --- 0.35290 0.36232 0.36935 0.38988 0.39140 Eigenvalues --- 0.39707 0.39775 0.40228 0.40371 0.41353 Eigenvalues --- 0.42909 0.43085 0.43186 0.43245 0.44883 Eigenvalues --- 0.45372 0.45379 0.45448 0.45455 0.45511 Eigenvalues --- 0.45592 0.45757 0.46831 0.46897 0.47022 Eigenvalues --- 0.47095 0.56808 0.68868 0.93776 1.75959 Eigenvalues --- 2.72930 RFO step: Lambda=-5.58358287D-04 EMin= 2.02367697D-03 Quartic linear search produced a step of 0.03495. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.11435090 RMS(Int)= 0.00097572 Iteration 2 RMS(Cart)= 0.00357452 RMS(Int)= 0.00000968 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000964 ITry= 1 IFail=0 DXMaxC= 4.75D-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 3.52123 -0.00007 0.00000 -0.00187 -0.00187 3.51936 R2 3.51754 -0.00053 0.00001 -0.00288 -0.00286 3.51468 R3 4.56363 -0.00013 -0.00001 -0.01036 -0.01037 4.55326 R4 3.52675 -0.00029 -0.00001 -0.00179 -0.00180 3.52495 R5 3.57291 0.00015 -0.00001 -0.00048 -0.00049 3.57242 R6 4.64970 -0.00032 -0.00004 -0.01351 -0.01356 4.63615 R7 2.70756 -0.00047 0.00000 -0.00433 -0.00432 2.70324 R8 2.68646 -0.00011 0.00001 0.00077 0.00078 2.68724 R9 2.64277 0.00044 0.00000 0.00120 0.00120 2.64398 R10 2.90228 0.00035 0.00000 0.00125 0.00125 2.90353 R11 2.05427 -0.00014 0.00001 -0.00037 -0.00036 2.05390 R12 2.63391 0.00005 0.00000 0.00043 0.00043 2.63434 R13 2.62376 -0.00003 0.00000 0.00052 0.00052 2.62427 R14 2.05786 0.00003 0.00000 0.00031 0.00031 2.05817 R15 2.05561 0.00005 0.00000 0.00036 0.00037 2.05598 R16 2.65466 -0.00003 0.00001 0.00056 0.00057 2.65523 R17 2.88705 -0.00030 0.00001 -0.00014 -0.00013 2.88692 R18 2.07411 -0.00001 0.00000 0.00013 0.00013 2.07424 R19 2.91751 -0.00019 0.00000 -0.00078 -0.00078 2.91673 R20 2.91481 0.00041 0.00000 0.00129 0.00129 2.91609 R21 2.06807 0.00019 0.00000 0.00125 0.00125 2.06933 R22 2.07713 -0.00002 0.00000 0.00006 0.00007 2.07720 R23 2.07635 0.00004 0.00000 0.00034 0.00034 2.07669 R24 2.07522 -0.00005 0.00000 -0.00016 -0.00015 2.07507 R25 2.07469 0.00003 0.00000 0.00022 0.00022 2.07491 R26 2.07178 -0.00027 0.00000 -0.00066 -0.00066 2.07112 R27 2.06905 0.00013 0.00001 0.00074 0.00075 2.06980 R28 2.91989 -0.00002 0.00000 -0.00010 -0.00010 2.91979 R29 2.91454 -0.00001 0.00000 -0.00003 -0.00003 2.91451 R30 2.06881 0.00008 0.00000 0.00045 0.00045 2.06926 R31 2.07213 -0.00011 0.00000 -0.00015 -0.00015 2.07198 R32 2.07396 0.00002 0.00000 0.00024 0.00024 2.07421 R33 2.07707 0.00004 0.00000 0.00036 0.00036 2.07743 R34 2.07406 0.00002 0.00000 0.00025 0.00025 2.07431 R35 2.06150 0.00019 0.00000 0.00021 0.00021 2.06171 R36 2.69927 0.00005 0.00002 0.00131 0.00134 2.70061 R37 2.69391 -0.00043 0.00001 -0.00194 -0.00192 2.69200 R38 2.64968 0.00003 0.00001 0.00084 0.00086 2.65054 R39 2.86594 0.00014 0.00000 0.00075 0.00076 2.86670 R40 2.05294 0.00005 0.00000 0.00026 0.00026 2.05320 R41 2.63124 0.00015 0.00000 0.00068 0.00068 2.63191 R42 2.62723 0.00023 0.00000 0.00084 0.00083 2.62807 R43 2.05716 0.00004 0.00000 0.00034 0.00035 2.05751 R44 2.05636 0.00009 0.00001 0.00053 0.00053 2.05689 R45 2.64875 -0.00004 0.00000 -0.00006 -0.00005 2.64869 R46 2.88920 -0.00038 -0.00001 -0.00205 -0.00206 2.88714 R47 2.12098 -0.00010 0.00000 -0.00019 -0.00019 2.12079 R48 2.89944 0.00006 0.00000 0.00006 0.00006 2.89950 R49 2.91896 -0.00003 -0.00001 -0.00024 -0.00025 2.91871 R50 2.06462 0.00005 0.00000 0.00008 0.00008 2.06470 R51 2.06933 0.00011 0.00000 0.00044 0.00045 2.06978 R52 2.07677 0.00002 0.00000 0.00003 0.00003 2.07680 R53 2.07578 0.00003 0.00000 0.00023 0.00024 2.07602 R54 2.07419 0.00004 0.00000 0.00025 0.00025 2.07444 R55 2.07212 0.00004 0.00001 0.00039 0.00040 2.07252 R56 2.05528 0.00033 0.00001 0.00223 0.00224 2.05751 R57 2.91669 -0.00008 0.00000 -0.00032 -0.00032 2.91637 R58 2.90973 -0.00001 0.00000 -0.00005 -0.00005 2.90968 R59 2.07434 0.00007 0.00000 0.00047 0.00048 2.07482 R60 2.07639 0.00003 0.00000 0.00033 0.00034 2.07673 R61 2.07569 0.00000 0.00000 0.00015 0.00015 2.07584 R62 2.07552 0.00012 0.00001 0.00072 0.00073 2.07625 R63 2.07525 0.00005 0.00000 0.00031 0.00031 2.07557 R64 2.06888 -0.00008 -0.00001 -0.00038 -0.00039 2.06849 R65 2.68507 -0.00035 0.00000 -0.00062 -0.00062 2.68445 R66 2.69110 0.00015 0.00000 0.00183 0.00183 2.69292 R67 2.65159 -0.00015 0.00001 -0.00021 -0.00020 2.65139 R68 2.89123 -0.00002 0.00000 -0.00019 -0.00019 2.89104 R69 2.05760 0.00005 0.00000 0.00040 0.00040 2.05801 R70 2.62734 0.00001 0.00001 0.00072 0.00073 2.62808 R71 2.63760 0.00017 0.00001 0.00092 0.00093 2.63853 R72 2.05735 0.00003 0.00000 0.00034 0.00034 2.05769 R73 2.05411 -0.00003 0.00001 0.00033 0.00034 2.05445 R74 2.64525 0.00030 0.00000 0.00078 0.00077 2.64602 R75 2.87776 -0.00011 -0.00001 0.00155 0.00154 2.87929 R76 2.06430 0.00001 0.00000 -0.00053 -0.00053 2.06377 R77 2.90896 -0.00017 0.00000 -0.00093 -0.00094 2.90802 R78 2.91770 0.00000 0.00000 -0.00003 -0.00003 2.91767 R79 2.06759 0.00007 0.00001 0.00051 0.00052 2.06811 R80 2.07609 0.00004 0.00000 0.00028 0.00028 2.07637 R81 2.07662 0.00001 0.00000 0.00015 0.00015 2.07677 R82 2.07485 0.00008 0.00000 0.00050 0.00050 2.07536 R83 2.07650 0.00006 0.00000 0.00036 0.00037 2.07687 R84 2.07419 0.00003 0.00000 0.00031 0.00031 2.07451 R85 2.11152 -0.00041 -0.00001 -0.00193 -0.00194 2.10958 R86 2.91171 0.00013 0.00000 0.00055 0.00055 2.91225 R87 2.90024 -0.00005 0.00001 0.00205 0.00206 2.90230 R88 2.07040 0.00008 0.00000 0.00031 0.00031 2.07071 R89 2.06685 0.00003 0.00000 0.00010 0.00010 2.06695 R90 2.07643 0.00008 0.00001 0.00076 0.00077 2.07720 R91 2.07523 0.00004 0.00001 0.00062 0.00064 2.07587 R92 2.07060 -0.00028 0.00000 0.00014 0.00015 2.07075 R93 2.07330 0.00005 0.00001 0.00044 0.00045 2.07375 R94 2.69511 0.00048 -0.00001 0.00081 0.00080 2.69591 R95 2.69969 -0.00007 -0.00001 -0.00166 -0.00167 2.69802 R96 2.64498 0.00015 0.00001 0.00078 0.00079 2.64576 R97 2.88514 -0.00020 -0.00001 -0.00089 -0.00089 2.88425 R98 2.05663 0.00011 0.00001 0.00080 0.00081 2.05744 R99 2.62817 0.00008 0.00001 0.00094 0.00095 2.62912 R100 2.62811 0.00001 0.00001 0.00074 0.00075 2.62886 R101 2.05790 0.00003 0.00000 0.00032 0.00032 2.05822 R102 2.05623 0.00009 0.00001 0.00080 0.00081 2.05704 R103 2.65384 0.00000 0.00001 0.00022 0.00023 2.65408 R104 2.89080 -0.00001 0.00000 -0.00065 -0.00065 2.89015 R105 2.06701 -0.00024 -0.00001 -0.00124 -0.00125 2.06576 R106 2.90876 -0.00006 0.00000 0.00019 0.00020 2.90896 R107 2.91315 0.00002 0.00000 -0.00006 -0.00006 2.91309 R108 2.07066 0.00006 0.00001 0.00077 0.00078 2.07145 R109 2.07520 -0.00005 0.00000 0.00020 0.00020 2.07540 R110 2.07700 0.00005 0.00001 0.00046 0.00046 2.07746 R111 2.07554 0.00006 0.00001 0.00049 0.00050 2.07604 R112 2.07602 0.00006 0.00000 0.00034 0.00034 2.07636 R113 2.07302 0.00006 0.00000 0.00020 0.00020 2.07322 R114 2.06217 0.00007 0.00000 0.00069 0.00069 2.06286 R115 2.91727 -0.00001 0.00001 0.00022 0.00023 2.91749 R116 2.91430 0.00011 0.00000 0.00051 0.00051 2.91481 R117 2.06537 0.00007 0.00001 0.00141 0.00142 2.06679 R118 2.07548 0.00001 0.00000 0.00017 0.00018 2.07566 R119 2.07640 0.00001 0.00000 0.00002 0.00002 2.07642 R120 2.07518 0.00013 0.00001 0.00099 0.00100 2.07618 R121 2.07579 0.00006 0.00000 0.00039 0.00039 2.07618 R122 2.07308 -0.00005 0.00000 -0.00025 -0.00024 2.07284 A1 1.87568 -0.00075 0.00002 -0.00024 -0.00023 1.87544 A2 1.96493 0.00289 0.00002 0.00530 0.00531 1.97023 A3 1.99972 -0.00202 0.00006 0.00345 0.00350 2.00321 A4 1.79373 -0.00082 -0.00002 -0.00351 -0.00357 1.79016 A5 1.86210 0.00096 -0.00002 -0.00582 -0.00589 1.85621 A6 1.58860 -0.00138 -0.00004 -0.01468 -0.01476 1.57384 A7 2.01362 -0.00081 -0.00002 -0.01161 -0.01163 2.00199 A8 2.18208 0.00050 0.00002 0.00903 0.00905 2.19113 A9 2.08271 0.00025 0.00000 0.00223 0.00223 2.08495 A10 2.07953 -0.00018 0.00001 0.00031 0.00031 2.07984 A11 2.14853 -0.00065 0.00001 -0.01043 -0.01045 2.13809 A12 2.05495 0.00083 -0.00002 0.00992 0.00988 2.06483 A13 2.08601 0.00020 0.00000 0.00264 0.00264 2.08865 A14 2.11749 0.00001 0.00000 -0.00105 -0.00104 2.11644 A15 2.07968 -0.00021 0.00000 -0.00159 -0.00160 2.07808 A16 2.08296 -0.00002 0.00000 0.00023 0.00022 2.08319 A17 2.09899 0.00003 0.00000 -0.00003 -0.00003 2.09895 A18 2.10099 0.00000 0.00000 -0.00017 -0.00017 2.10082 A19 2.08238 0.00003 -0.00001 -0.00016 -0.00017 2.08221 A20 2.12621 -0.00004 0.00001 0.00045 0.00045 2.12666 A21 2.07459 0.00001 0.00000 -0.00028 -0.00028 2.07432 A22 2.07233 0.00001 -0.00001 -0.00190 -0.00191 2.07042 A23 2.17658 0.00015 0.00001 0.00354 0.00355 2.18013 A24 2.03399 -0.00016 -0.00001 -0.00170 -0.00171 2.03228 A25 1.88624 -0.00019 -0.00001 -0.00543 -0.00544 1.88080 A26 1.94276 -0.00018 0.00002 -0.00008 -0.00012 1.94264 A27 1.98433 0.00060 0.00000 0.00843 0.00842 1.99275 A28 1.87360 -0.00003 -0.00001 -0.00477 -0.00478 1.86882 A29 1.86576 0.00013 0.00000 -0.00287 -0.00285 1.86291 A30 1.90624 -0.00034 0.00000 0.00368 0.00365 1.90989 A31 1.93799 0.00010 0.00001 0.00083 0.00085 1.93884 A32 1.92332 -0.00006 0.00000 -0.00026 -0.00026 1.92306 A33 1.92011 0.00002 0.00000 -0.00026 -0.00026 1.91985 A34 1.88972 -0.00003 0.00000 0.00006 0.00006 1.88978 A35 1.90039 -0.00006 -0.00001 -0.00085 -0.00086 1.89954 A36 1.89134 0.00003 0.00000 0.00047 0.00047 1.89181 A37 1.94684 0.00004 0.00000 0.00161 0.00161 1.94845 A38 1.90462 -0.00003 0.00000 -0.00103 -0.00104 1.90359 A39 1.95609 0.00027 0.00000 0.00034 0.00035 1.95644 A40 1.87335 -0.00010 0.00000 -0.00165 -0.00165 1.87170 A41 1.88663 -0.00012 0.00000 0.00162 0.00163 1.88826 A42 1.89377 -0.00007 0.00000 -0.00104 -0.00104 1.89273 A43 1.88905 0.00009 0.00000 0.00104 0.00104 1.89009 A44 1.93428 -0.00021 -0.00001 -0.00131 -0.00131 1.93296 A45 1.96298 -0.00008 0.00001 -0.00087 -0.00087 1.96212 A46 1.88559 0.00004 0.00000 0.00079 0.00079 1.88638 A47 1.89779 -0.00007 0.00001 0.00160 0.00161 1.89940 A48 1.89238 0.00024 -0.00001 -0.00112 -0.00113 1.89124 A49 1.94408 -0.00006 0.00000 -0.00029 -0.00029 1.94379 A50 1.91038 0.00004 0.00000 -0.00022 -0.00023 1.91016 A51 1.93674 -0.00005 0.00000 -0.00047 -0.00047 1.93627 A52 1.89446 0.00003 0.00000 0.00062 0.00063 1.89509 A53 1.90153 0.00005 0.00000 0.00062 0.00063 1.90216 A54 1.87488 -0.00001 0.00000 -0.00024 -0.00024 1.87464 A55 1.92025 0.00000 0.00000 -0.00028 -0.00028 1.91997 A56 1.91478 -0.00001 -0.00001 -0.00051 -0.00051 1.91427 A57 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-1.08479 -0.00003 0.00000 0.00084 0.00084 -1.08395 D216 1.06167 0.00015 0.00001 0.00402 0.00403 1.06570 D217 -1.02509 0.00014 0.00001 0.00370 0.00370 -1.02138 D218 -3.12081 0.00013 0.00001 0.00337 0.00338 -3.11743 D219 -0.97884 0.00007 0.00004 0.01712 0.01715 -0.96169 D220 -3.08169 0.00011 0.00004 0.01798 0.01801 -3.06368 D221 1.10503 -0.00005 0.00002 0.01362 0.01362 1.11865 D222 1.05909 -0.00002 0.00001 0.01221 0.01223 1.07132 D223 -1.04376 0.00002 0.00002 0.01306 0.01309 -1.03067 D224 -3.14023 -0.00014 -0.00001 0.00870 0.00870 -3.13153 D225 3.05312 0.00016 0.00005 0.01494 0.01499 3.06811 D226 0.95027 0.00019 0.00006 0.01579 0.01585 0.96612 D227 -1.14620 0.00003 0.00003 0.01143 0.01146 -1.13474 D228 -1.20125 -0.00002 0.00003 0.00124 0.00127 -1.19998 D229 3.01250 -0.00009 0.00003 0.00091 0.00094 3.01344 D230 0.90826 -0.00002 0.00002 -0.00016 -0.00013 0.90813 D231 3.00167 -0.00005 0.00001 -0.00299 -0.00297 2.99870 D232 0.93224 -0.00012 0.00001 -0.00332 -0.00331 0.92893 D233 -1.17200 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-2.17253 0.00011 0.00004 0.01036 0.01040 -2.16213 D252 2.98420 -0.00001 0.00004 0.00459 0.00462 2.98882 D253 -1.24786 0.00011 0.00006 0.00684 0.00689 -1.24096 D254 0.93549 0.00002 0.00004 0.00486 0.00489 0.94038 D255 0.01121 -0.00004 -0.00001 -0.00235 -0.00235 0.00885 D256 -3.13968 -0.00001 -0.00001 -0.00100 -0.00100 -3.14068 D257 -3.12410 0.00002 0.00001 0.00254 0.00255 -3.12155 D258 0.00820 0.00005 0.00001 0.00389 0.00390 0.01210 D259 3.11283 0.00011 0.00001 0.00711 0.00713 3.11995 D260 -0.01082 -0.00001 -0.00001 -0.00165 -0.00165 -0.01247 D261 -0.01948 0.00008 0.00001 0.00576 0.00578 -0.01371 D262 3.14006 -0.00004 -0.00001 -0.00300 -0.00301 3.13705 D263 -0.00951 0.00010 0.00002 0.00719 0.00721 -0.00230 D264 3.08318 0.00032 0.00002 0.01990 0.01993 3.10312 D265 -3.13326 -0.00003 0.00001 -0.00155 -0.00153 -3.13480 D266 -0.04057 0.00020 0.00001 0.01117 0.01119 -0.02938 D267 -0.10820 0.00009 -0.00010 -0.01599 -0.01610 -0.12430 D268 1.93902 0.00025 -0.00010 -0.01582 -0.01592 1.92310 D269 -2.18892 0.00004 -0.00010 -0.01883 -0.01894 -2.20786 D270 3.08573 -0.00016 -0.00010 -0.02967 -0.02977 3.05597 D271 -1.15023 0.00000 -0.00010 -0.02949 -0.02958 -1.17981 D272 1.00501 -0.00021 -0.00010 -0.03250 -0.03261 0.97240 D273 -1.04230 -0.00013 0.00004 0.01054 0.01057 -1.03172 D274 -3.13642 -0.00011 0.00004 0.01143 0.01147 -3.12496 D275 1.06332 -0.00014 0.00003 0.01018 0.01021 1.07353 D276 1.00873 0.00003 0.00005 0.01274 0.01279 1.02152 D277 -1.08539 0.00005 0.00005 0.01364 0.01368 -1.07171 D278 3.11435 0.00002 0.00004 0.01238 0.01242 3.12678 D279 3.04478 0.00009 0.00006 0.01395 0.01401 3.05878 D280 0.95065 0.00011 0.00006 0.01484 0.01490 0.96555 D281 -1.13279 0.00008 0.00005 0.01359 0.01364 -1.11914 D282 -1.16902 0.00003 0.00000 0.00142 0.00142 -1.16760 D283 3.02972 0.00001 0.00000 0.00101 0.00101 3.03073 D284 0.93707 0.00000 0.00000 0.00084 0.00084 0.93792 D285 3.06275 0.00003 0.00001 0.00181 0.00182 3.06457 D286 0.97831 0.00002 0.00000 0.00140 0.00140 0.97971 D287 -1.11434 0.00001 0.00000 0.00123 0.00124 -1.11310 D288 1.02381 -0.00001 -0.00001 0.00069 0.00068 1.02450 D289 -1.06063 -0.00002 -0.00001 0.00027 0.00027 -1.06036 D290 3.12991 -0.00003 -0.00001 0.00011 0.00010 3.13001 D291 -1.02192 -0.00021 -0.00003 -0.00785 -0.00788 -1.02980 D292 -3.11301 -0.00016 -0.00003 -0.00623 -0.00626 -3.11927 D293 1.08638 -0.00014 -0.00002 -0.00602 -0.00605 1.08034 D294 1.05087 -0.00002 -0.00002 -0.00612 -0.00615 1.04472 D295 -1.04022 0.00003 -0.00002 -0.00450 -0.00452 -1.04474 D296 -3.12402 0.00004 -0.00001 -0.00429 -0.00431 -3.12833 D297 3.08175 0.00008 -0.00002 -0.00316 -0.00318 3.07857 D298 0.99066 0.00013 -0.00001 -0.00154 -0.00155 0.98911 D299 -1.09313 0.00015 -0.00001 -0.00134 -0.00134 -1.09447 D300 -1.11843 -0.00013 -0.00002 -0.00557 -0.00559 -1.12402 D301 3.08329 -0.00014 -0.00002 -0.00613 -0.00616 3.07713 D302 0.99566 -0.00016 -0.00002 -0.00684 -0.00686 0.98880 D303 3.06774 0.00000 -0.00002 -0.00625 -0.00626 3.06148 D304 0.98628 -0.00002 -0.00002 -0.00681 -0.00683 0.97945 D305 -1.10135 -0.00004 -0.00002 -0.00752 -0.00754 -1.10888 D306 1.04568 0.00014 -0.00001 -0.00504 -0.00505 1.04063 D307 -1.03578 0.00012 -0.00001 -0.00561 -0.00562 -1.04140 D308 -3.12341 0.00010 -0.00001 -0.00631 -0.00632 -3.12973 Item Value Threshold Converged? Maximum Force 0.002889 0.000015 NO RMS Force 0.000296 0.000010 NO Maximum Displacement 0.474812 0.000060 NO RMS Displacement 0.115898 0.000040 NO Predicted change in Energy=-2.763705D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 04:30:03 2016, MaxMem= 2147483648 cpu: 45.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.45D-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 -2.146740 -0.235670 0.958784 2 15 0 1.488892 -0.280035 -0.529790 3 6 0 -2.568653 -1.216851 -0.566889 4 6 0 -3.100570 -2.519993 -0.311551 5 6 0 -3.665556 -3.244610 -1.366678 6 1 0 -4.090166 -4.227159 -1.177977 7 6 0 -3.700623 -2.728960 -2.661362 8 6 0 -3.115656 -1.496160 -2.919279 9 1 0 -3.112065 -1.110935 -3.936766 10 6 0 -2.522289 -0.729702 -1.902064 11 6 0 -3.114525 -3.145653 1.091707 12 1 0 -2.280669 -2.713093 1.659504 13 6 0 -4.411233 -2.792034 1.850517 14 1 0 -4.487568 -1.712641 2.018437 15 1 0 -4.427927 -3.294954 2.827784 16 1 0 -5.286223 -3.124254 1.274591 17 6 0 -2.913866 -4.675635 1.103517 18 1 0 -3.801372 -5.203303 0.729782 19 1 0 -2.748932 -5.007804 2.136984 20 1 0 -2.053071 -4.983214 0.498851 21 6 0 -1.837188 0.564546 -2.337262 22 1 0 -1.298550 0.974750 -1.476292 23 6 0 -0.810543 0.290120 -3.458863 24 1 0 -0.045658 -0.422921 -3.133958 25 1 0 -0.317048 1.228161 -3.739461 26 1 0 -1.305726 -0.101770 -4.356633 27 6 0 -2.841075 1.619549 -2.845052 28 1 0 -3.382992 1.232682 -3.719803 29 1 0 -2.301941 2.524817 -3.152819 30 1 0 -3.568468 1.896933 -2.080681 31 6 0 -2.785139 1.492664 0.704817 32 6 0 -1.994323 2.656554 0.954404 33 6 0 -2.522785 3.921236 0.656726 34 1 0 -1.909889 4.804190 0.815628 35 6 0 -3.828016 4.071924 0.194761 36 6 0 -4.634937 2.946306 0.068497 37 1 0 -5.672885 3.059371 -0.239121 38 6 0 -4.148685 1.657340 0.326737 39 6 0 -0.653455 2.591007 1.660833 40 1 0 -0.092940 1.726636 1.215659 41 6 0 0.279322 3.797740 1.493625 42 1 0 0.386951 4.086044 0.445268 43 1 0 1.271484 3.543792 1.881907 44 1 0 -0.102665 4.657758 2.061286 45 6 0 -0.866630 2.304290 3.163456 46 1 0 -1.387916 3.159068 3.615672 47 1 0 0.098031 2.170192 3.669908 48 1 0 -1.476862 1.407460 3.325087 49 6 0 -5.159065 0.513993 0.248675 50 1 0 -4.647308 -0.428142 0.438276 51 6 0 -6.216314 0.678657 1.360795 52 1 0 -5.738367 0.727684 2.348037 53 1 0 -6.911185 -0.172658 1.349673 54 1 0 -6.796351 1.600190 1.215836 55 6 0 -5.823693 0.377476 -1.133505 56 1 0 -6.388079 1.281759 -1.399759 57 1 0 -6.524911 -0.467815 -1.121947 58 1 0 -5.073914 0.191215 -1.908932 59 6 0 2.769885 -1.630435 -0.407708 60 6 0 4.059730 -1.405967 -0.958960 61 6 0 5.062595 -2.366660 -0.759219 62 1 0 6.057010 -2.175790 -1.160143 63 6 0 4.807593 -3.554054 -0.081602 64 6 0 3.505113 -3.832655 0.337253 65 1 0 3.288553 -4.794968 0.794409 66 6 0 2.472706 -2.903679 0.159086 67 6 0 4.398636 -0.217804 -1.861136 68 1 0 3.494886 0.377977 -2.005924 69 6 0 5.477325 0.708015 -1.271751 70 1 0 5.147738 1.146809 -0.324894 71 1 0 5.696059 1.524881 -1.973301 72 1 0 6.409638 0.153403 -1.095825 73 6 0 4.812921 -0.716634 -3.262338 74 1 0 5.745653 -1.294730 -3.218421 75 1 0 4.974422 0.140490 -3.931015 76 1 0 4.033574 -1.357582 -3.694687 77 6 0 1.034135 -3.340367 0.406758 78 1 0 0.474223 -2.469713 0.824705 79 6 0 0.379577 -3.683749 -0.945509 80 1 0 0.456617 -2.843317 -1.644408 81 1 0 -0.679953 -3.928136 -0.827058 82 1 0 0.900149 -4.546865 -1.384013 83 6 0 0.840010 -4.472270 1.426507 84 1 0 1.233663 -5.420822 1.036645 85 1 0 -0.228622 -4.614651 1.622763 86 1 0 1.348489 -4.247641 2.372674 87 6 0 2.421665 1.231545 0.117387 88 6 0 2.393213 2.398070 -0.703364 89 6 0 3.014818 3.573056 -0.263784 90 1 0 2.986104 4.454769 -0.901858 91 6 0 3.674816 3.628156 0.959734 92 6 0 3.724598 2.487453 1.754448 93 1 0 4.257078 2.519449 2.703322 94 6 0 3.114796 1.283865 1.364483 95 6 0 1.752695 2.429458 -2.088382 96 1 0 1.458982 1.406082 -2.336201 97 6 0 0.478682 3.293150 -2.111604 98 1 0 -0.271462 2.923171 -1.403105 99 1 0 0.031899 3.282787 -3.114819 100 1 0 0.711389 4.336123 -1.853508 101 6 0 2.746495 2.892593 -3.171993 102 1 0 3.030862 3.945022 -3.036232 103 1 0 2.285456 2.793853 -4.164452 104 1 0 3.660644 2.286384 -3.150249 105 6 0 3.299505 0.102620 2.318216 106 1 0 2.713611 -0.744789 1.957300 107 6 0 4.771901 -0.360554 2.350735 108 1 0 5.112604 -0.659667 1.355434 109 1 0 4.873797 -1.222478 3.023912 110 1 0 5.422789 0.444002 2.720033 111 6 0 2.822515 0.430820 3.747872 112 1 0 3.432467 1.226430 4.197348 113 1 0 2.911254 -0.462124 4.381789 114 1 0 1.773493 0.751324 3.751622 115 32 0 0.185791 -0.374289 1.546731 116 1 0 4.153115 4.549673 1.288840 117 1 0 -4.163859 -3.297824 -3.466365 118 1 0 -4.220118 5.062534 -0.029749 119 1 0 5.602795 -4.279936 0.080939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760337 0.0495949 0.0415444 Leave Link 202 at Fri Feb 5 04:30:03 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9419.6533442595 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3460368601 Hartrees. Nuclear repulsion after empirical dispersion term = 9419.3073073994 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 04:30:04 2016, MaxMem= 2147483648 cpu: 6.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.76D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.80D-07 NDBF= 7208 NBFD= 7208 NRank= 7128 NBFDU= 7128 S*AI*S= 14.5694204502 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1490 1493 1496 1499 1500 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 04:56:12 2016, MaxMem= 2147483648 cpu: 12502.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 04:56:14 2016, MaxMem= 2147483648 cpu: 8.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004583 -0.000759 -0.003497 Ang= -0.67 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.90911979914 Leave Link 401 at Fri Feb 5 04:57:25 2016, MaxMem= 2147483648 cpu: 570.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.97496417769 DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.97496417769 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.398 Goal= None Shift= 0.000 GapD= 0.398 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.55D-04 MaxDP=1.12D-02 OVMax= 3.10D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.55D-04 CP: 9.99D-01 E= -4630.00575986221 Delta-E= -0.030795684515 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00575986221 IErMin= 2 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.128D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.128D-01 0.987D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=5.46D-03 DE=-3.08D-02 OVMax= 1.69D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.98D-05 CP: 9.99D-01 9.72D-01 E= -4630.00432276942 Delta-E= 0.001437092793 Rises=F Damp=F DIIS: error= 6.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00575986221 IErMin= 2 ErrMin= 1.98D-04 ErrMax= 6.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 2.46D-04 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: -0.128D-02 0.716D+00 0.286D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: -0.359D-03 0.774D+00 0.226D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=2.40D-03 DE= 1.44D-03 OVMax= 8.78D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.04D-06 CP: 9.99D-01 9.86D-01 4.68D-01 E= -4630.00599891551 Delta-E= -0.001676146088 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00599891551 IErMin= 4 ErrMin= 7.33D-05 ErrMax= 7.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 2.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.418D+00 0.939D-01 0.490D+00 Coeff: -0.153D-02 0.418D+00 0.939D-01 0.490D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=1.23D-03 DE=-1.68D-03 OVMax= 3.35D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.21D-06 CP: 9.99D-01 9.92D-01 3.32D-01 6.65D-01 E= -4630.00605939720 Delta-E= -0.000060481698 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00605939720 IErMin= 5 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 5.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-03 0.198D+00 0.303D-01 0.325D+00 0.448D+00 Coeff: -0.792D-03 0.198D+00 0.303D-01 0.325D+00 0.448D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=3.10D-04 DE=-6.05D-05 OVMax= 1.24D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -4630.00602175963 Delta-E= 0.000037637576 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00602175963 IErMin= 1 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=3.10D-04 DE= 3.76D-05 OVMax= 2.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.67D-06 CP: 1.00D+00 E= -4630.00600565355 Delta-E= 0.000016106082 Rises=F Damp=F DIIS: error= 8.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00602175963 IErMin= 1 ErrMin= 2.24D-05 ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D+00 0.245D+00 Coeff: 0.755D+00 0.245D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.98D-04 DE= 1.61D-05 OVMax= 2.23D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 8.04D-01 E= -4630.00602405832 Delta-E= -0.000018404769 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00602405832 IErMin= 3 ErrMin= 8.05D-06 ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D+00 0.124D+00 0.672D+00 Coeff: 0.204D+00 0.124D+00 0.672D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=1.02D-04 DE=-1.84D-05 OVMax= 2.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.76D-07 CP: 1.00D+00 8.33D-01 9.14D-01 E= -4630.00602411597 Delta-E= -0.000000057657 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00602411597 IErMin= 3 ErrMin= 8.05D-06 ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01 0.502D-01 0.523D+00 0.413D+00 Coeff: 0.140D-01 0.502D-01 0.523D+00 0.413D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=2.33D-05 DE=-5.77D-08 OVMax= 1.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 8.37D-01 9.45D-01 5.22D-01 E= -4630.00602430895 Delta-E= -0.000000192975 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00602430895 IErMin= 5 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-02 0.254D-01 0.318D+00 0.306D+00 0.360D+00 Coeff: -0.927D-02 0.254D-01 0.318D+00 0.306D+00 0.360D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.95D-05 DE=-1.93D-07 OVMax= 4.07D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 8.39D-01 9.40D-01 5.46D-01 5.49D-01 E= -4630.00602433651 Delta-E= -0.000000027561 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00602433651 IErMin= 6 ErrMin= 5.01D-07 ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-10 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.129D-01 0.165D+00 0.163D+00 0.219D+00 0.447D+00 Coeff: -0.624D-02 0.129D-01 0.165D+00 0.163D+00 0.219D+00 0.447D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.35D-06 DE=-2.76D-08 OVMax= 9.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 8.39D-01 9.41D-01 5.42D-01 5.54D-01 CP: 8.13D-01 E= -4630.00602433751 Delta-E= -0.000000001002 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00602433751 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 7.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02 0.464D-02 0.596D-01 0.594D-01 0.862D-01 0.297D+00 Coeff-Com: 0.496D+00 Coeff: -0.253D-02 0.464D-02 0.596D-01 0.594D-01 0.862D-01 0.297D+00 Coeff: 0.496D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=7.46D-07 DE=-1.00D-09 OVMax= 3.73D-06 SCF Done: E(RB97D) = -4630.00602434 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0026 KE= 4.617941058258D+03 PE=-2.977122453017D+04 EE= 1.110397014018D+04 Leave Link 502 at Fri Feb 5 05:32:45 2016, MaxMem= 2147483648 cpu: 16808.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 05:32:49 2016, MaxMem= 2147483648 cpu: 31.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 05:32:49 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 05:40:24 2016, MaxMem= 2147483648 cpu: 3620.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 1.45905837D-01 1.59714388D-01 5.36061219D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000289289 -0.001983168 0.000941580 2 15 -0.001559063 0.000672626 0.002362807 3 6 0.000518585 -0.000633389 0.000114349 4 6 0.000118367 0.000957053 -0.000394854 5 6 0.000363370 0.000378242 -0.000437935 6 1 0.000013120 0.000440965 -0.000684072 7 6 -0.000008925 -0.000040726 0.000003428 8 6 0.000001708 0.000061026 -0.000199443 9 1 -0.000163111 0.000078837 -0.000120281 10 6 0.000355541 0.000711881 0.000256471 11 6 0.000482784 0.000511686 -0.000064502 12 1 -0.000167384 0.000469750 -0.000070703 13 6 -0.000130788 0.000423205 0.000308672 14 1 0.000117087 0.000593197 -0.000449882 15 1 0.000003234 -0.000051823 0.000029343 16 1 -0.000087843 -0.000040581 -0.000065703 17 6 -0.000977394 -0.000428148 0.000816771 18 1 -0.000100887 -0.000023841 0.000451360 19 1 -0.000004663 -0.000024542 -0.000013857 20 1 -0.000347774 -0.000143850 0.000541403 21 6 -0.000136609 0.000107754 -0.000281987 22 1 -0.000335427 0.000236471 -0.000091794 23 6 0.001025562 -0.000227430 -0.000599982 24 1 0.000310456 0.000380851 -0.000439143 25 1 0.000331264 0.000396785 -0.000210836 26 1 0.000306789 0.000035300 -0.000167686 27 6 0.000195176 -0.000288359 -0.000126119 28 1 0.000066958 -0.000027550 -0.000087634 29 1 0.000096135 -0.000059701 0.000008666 30 1 0.000284999 0.000057379 0.000336081 31 6 0.000666899 -0.000322392 0.000719404 32 6 0.000008831 0.000087162 0.000215670 33 6 0.000068105 0.000312497 -0.000123069 34 1 0.000059094 0.000061156 -0.000092906 35 6 -0.000034014 0.000270807 0.000172399 36 6 -0.000169508 -0.000174305 -0.000304141 37 1 -0.000073447 0.000146697 0.000079281 38 6 0.000038816 0.000107590 -0.000310655 39 6 0.000181201 0.000185356 0.000050572 40 1 -0.000571436 -0.000634226 -0.000308823 41 6 -0.001352177 0.000296920 -0.000829179 42 1 -0.000449883 0.000021032 -0.000736625 43 1 -0.002415875 -0.000288695 -0.000087213 44 1 -0.000267716 -0.000070094 -0.000161265 45 6 -0.000282403 -0.000474487 -0.000131235 46 1 -0.000005383 0.000090578 -0.000134273 47 1 -0.000362998 -0.000369613 0.000066068 48 1 -0.000078633 0.000025515 -0.000027698 49 6 -0.000314072 -0.000144945 0.000018637 50 1 0.000084318 -0.000428089 0.000170458 51 6 0.000011306 0.000150464 0.000160467 52 1 -0.000014437 -0.000021600 0.000041978 53 1 0.000038444 -0.000069534 0.000079547 54 1 -0.000051967 0.000130213 -0.000073172 55 6 -0.000135378 0.000008650 0.000246056 56 1 0.000164520 -0.000237491 -0.000211771 57 1 -0.000030761 -0.000027115 0.000029474 58 1 -0.000672924 -0.000038286 -0.000370372 59 6 0.000554136 -0.000604934 -0.001154181 60 6 -0.000009872 0.000477913 0.000203504 61 6 0.000075162 0.000214132 0.000182623 62 1 -0.000013480 0.000024634 -0.000133545 63 6 -0.000105414 0.000046965 0.000001425 64 6 0.000157861 -0.000146802 0.000287704 65 1 0.000030860 -0.000066467 0.000088888 66 6 0.000396164 0.000157639 -0.000231774 67 6 0.000055237 -0.000016282 -0.000234973 68 1 -0.000023522 0.000460455 -0.000136276 69 6 0.000130912 0.000230100 -0.000279398 70 1 0.000220388 0.000108505 -0.000016295 71 1 -0.000025515 0.000050214 -0.000066126 72 1 -0.000040956 0.000068550 0.000040851 73 6 0.000073111 0.000005395 0.000170566 74 1 -0.000113666 -0.000120029 0.000049669 75 1 -0.000002613 0.000027570 -0.000013453 76 1 0.000066718 -0.000051065 -0.000027565 77 6 -0.001218785 -0.001906094 -0.002002329 78 1 0.000172145 0.000748566 0.000705839 79 6 0.000142802 -0.000241848 0.000514595 80 1 0.000230761 -0.000219269 0.000058023 81 1 -0.001648703 0.000196588 -0.000605981 82 1 -0.000272303 -0.000090932 0.000059420 83 6 0.000756769 0.000058420 0.000419337 84 1 -0.000017561 -0.000026628 -0.000144186 85 1 0.000779566 -0.000408361 -0.000109104 86 1 0.000002239 -0.000034759 0.000076022 87 6 0.000066001 -0.000830201 0.000531868 88 6 0.000996781 -0.000003004 -0.000192994 89 6 0.001714451 0.000701191 0.000411698 90 1 -0.000144205 0.000126865 -0.000292756 91 6 0.001704824 0.000506412 0.001207538 92 6 0.000697556 -0.000220813 0.000195198 93 1 0.000027163 -0.000233088 0.000482914 94 6 -0.000208404 -0.000225330 -0.000294006 95 6 -0.000316558 -0.000289327 0.000096197 96 1 -0.000921011 0.000557152 0.000592214 97 6 -0.000034792 -0.000478028 -0.000356706 98 1 0.000223434 -0.000249340 0.000009161 99 1 0.000276625 -0.000485153 -0.000323746 100 1 -0.000022051 0.000069599 0.000002508 101 6 0.000258933 -0.000091705 0.000313045 102 1 -0.000059212 0.000118104 -0.000009753 103 1 0.000031763 -0.000017490 -0.000078011 104 1 -0.000193035 -0.000279961 0.000109950 105 6 0.003000741 -0.000553076 -0.000411138 106 1 0.001262941 0.000350582 0.000118778 107 6 0.000240433 -0.000123663 0.000329985 108 1 -0.000100765 -0.000191743 -0.000116383 109 1 0.000016400 -0.000043460 -0.000004859 110 1 -0.000065466 -0.000117554 -0.000046275 111 6 0.000330983 0.000355888 -0.000218963 112 1 -0.000298951 0.000430476 -0.000081863 113 1 -0.000087266 -0.000121094 0.000146199 114 1 0.000506246 0.000179790 -0.000290042 115 32 -0.004094593 0.001042365 0.000800148 116 1 -0.000110476 0.000119395 0.000029542 117 1 0.000065734 -0.000029054 -0.000061894 118 1 0.000004937 0.000065507 -0.000055152 119 1 -0.000020681 -0.000116085 -0.000057810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094593 RMS 0.000534607 Leave Link 716 at Fri Feb 5 05:40:24 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.025853153 RMS 0.002812299 Search for a local minimum. Step number 14 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28123D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 DE= 2.97D-03 DEPred=-2.76D-04 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.58D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -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 -0.92652. Iteration 1 RMS(Cart)= 0.10706154 RMS(Int)= 0.00085292 Iteration 2 RMS(Cart)= 0.00279432 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ITry= 1 IFail=0 DXMaxC= 4.41D-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 3.51936 0.00011 0.00173 0.00000 0.00173 3.52109 R2 3.51468 0.00296 0.00265 0.00000 0.00265 3.51733 R3 4.55326 0.00267 0.00961 0.00000 0.00961 4.56287 R4 3.52495 -0.00047 0.00167 0.00000 0.00167 3.52662 R5 3.57242 0.00461 0.00046 0.00000 0.00046 3.57288 R6 4.63615 0.00566 0.01256 0.00000 0.01256 4.64871 R7 2.70324 0.00328 0.00400 0.00000 0.00400 2.70724 R8 2.68724 -0.00215 -0.00072 0.00000 -0.00072 2.68652 R9 2.64398 -0.00025 -0.00112 0.00000 -0.00112 2.64286 R10 2.90353 -0.00082 -0.00116 0.00000 -0.00116 2.90237 R11 2.05390 0.00051 0.00034 0.00000 0.00034 2.05424 R12 2.63434 0.00010 -0.00040 0.00000 -0.00040 2.63394 R13 2.62427 -0.00031 -0.00048 0.00000 -0.00048 2.62379 R14 2.05817 -0.00009 -0.00029 0.00000 -0.00029 2.05788 R15 2.05598 -0.00014 -0.00034 0.00000 -0.00034 2.05564 R16 2.65523 -0.00052 -0.00053 0.00000 -0.00053 2.65470 R17 2.88692 0.00000 0.00012 0.00000 0.00012 2.88704 R18 2.07424 -0.00027 -0.00012 0.00000 -0.00012 2.07412 R19 2.91673 -0.00005 0.00072 0.00000 0.00072 2.91745 R20 2.91609 -0.00081 -0.00119 0.00000 -0.00119 2.91490 R21 2.06933 -0.00053 -0.00116 0.00000 -0.00116 2.06816 R22 2.07720 -0.00005 -0.00006 0.00000 -0.00006 2.07714 R23 2.07669 0.00002 -0.00031 0.00000 -0.00031 2.07638 R24 2.07507 0.00022 0.00014 0.00000 0.00014 2.07521 R25 2.07491 0.00000 -0.00020 0.00000 -0.00020 2.07471 R26 2.07112 -0.00002 0.00061 0.00000 0.00061 2.07173 R27 2.06980 -0.00018 -0.00070 0.00000 -0.00070 2.06911 R28 2.91979 0.00039 0.00009 0.00000 0.00009 2.91988 R29 2.91451 -0.00015 0.00003 0.00000 0.00003 2.91454 R30 2.06926 0.00060 -0.00042 0.00000 -0.00042 2.06884 R31 2.07198 -0.00024 0.00013 0.00000 0.00013 2.07212 R32 2.07421 -0.00026 -0.00022 0.00000 -0.00022 2.07398 R33 2.07743 -0.00011 -0.00034 0.00000 -0.00034 2.07710 R34 2.07431 0.00010 -0.00023 0.00000 -0.00023 2.07408 R35 2.06171 -0.00044 -0.00019 0.00000 -0.00019 2.06152 R36 2.70061 -0.00051 -0.00124 0.00000 -0.00124 2.69937 R37 2.69200 0.00218 0.00178 0.00000 0.00178 2.69377 R38 2.65054 -0.00018 -0.00079 0.00000 -0.00079 2.64975 R39 2.86670 -0.00393 -0.00070 0.00000 -0.00070 2.86600 R40 2.05320 0.00000 -0.00024 0.00000 -0.00024 2.05296 R41 2.63191 -0.00121 -0.00063 0.00000 -0.00063 2.63129 R42 2.62807 -0.00176 -0.00077 0.00000 -0.00077 2.62730 R43 2.05751 -0.00007 -0.00032 0.00000 -0.00032 2.05719 R44 2.05689 0.00008 -0.00049 0.00000 -0.00049 2.05640 R45 2.64869 -0.00055 0.00005 0.00000 0.00005 2.64874 R46 2.88714 0.00012 0.00191 0.00000 0.00191 2.88905 R47 2.12079 -0.00089 0.00018 0.00000 0.00018 2.12096 R48 2.89950 -0.00294 -0.00006 0.00000 -0.00006 2.89945 R49 2.91871 0.00019 0.00023 0.00000 0.00023 2.91894 R50 2.06470 -0.00076 -0.00007 0.00000 -0.00007 2.06462 R51 2.06978 -0.00222 -0.00041 0.00000 -0.00041 2.06937 R52 2.07680 0.00023 -0.00002 0.00000 -0.00002 2.07677 R53 2.07602 -0.00001 -0.00022 0.00000 -0.00022 2.07580 R54 2.07444 -0.00040 -0.00023 0.00000 -0.00023 2.07421 R55 2.07252 0.00007 -0.00037 0.00000 -0.00037 2.07215 R56 2.05751 -0.00036 -0.00207 0.00000 -0.00207 2.05544 R57 2.91637 -0.00016 0.00029 0.00000 0.00029 2.91666 R58 2.90968 -0.00001 0.00004 0.00000 0.00004 2.90972 R59 2.07482 -0.00004 -0.00044 0.00000 -0.00044 2.07437 R60 2.07673 -0.00008 -0.00031 0.00000 -0.00031 2.07642 R61 2.07584 -0.00009 -0.00014 0.00000 -0.00014 2.07571 R62 2.07625 0.00006 -0.00068 0.00000 -0.00068 2.07557 R63 2.07557 0.00000 -0.00029 0.00000 -0.00029 2.07528 R64 2.06849 -0.00073 0.00036 0.00000 0.00036 2.06885 R65 2.68445 0.00020 0.00057 0.00000 0.00057 2.68502 R66 2.69292 -0.00113 -0.00169 0.00000 -0.00169 2.69123 R67 2.65139 0.00009 0.00018 0.00000 0.00018 2.65157 R68 2.89104 -0.00081 0.00018 0.00000 0.00018 2.89122 R69 2.05801 -0.00007 -0.00037 0.00000 -0.00037 2.05763 R70 2.62808 -0.00024 -0.00068 0.00000 -0.00068 2.62740 R71 2.63853 -0.00022 -0.00086 0.00000 -0.00086 2.63767 R72 2.05769 -0.00008 -0.00032 0.00000 -0.00032 2.05737 R73 2.05445 -0.00010 -0.00032 0.00000 -0.00032 2.05413 R74 2.64602 -0.00008 -0.00071 0.00000 -0.00071 2.64531 R75 2.87929 0.00065 -0.00142 0.00000 -0.00142 2.87787 R76 2.06377 -0.00025 0.00049 0.00000 0.00049 2.06426 R77 2.90802 0.00005 0.00087 0.00000 0.00087 2.90889 R78 2.91767 0.00012 0.00003 0.00000 0.00003 2.91770 R79 2.06811 -0.00010 -0.00048 0.00000 -0.00048 2.06763 R80 2.07637 -0.00008 -0.00026 0.00000 -0.00026 2.07611 R81 2.07677 -0.00001 -0.00014 0.00000 -0.00014 2.07663 R82 2.07536 -0.00016 -0.00047 0.00000 -0.00047 2.07489 R83 2.07687 -0.00003 -0.00034 0.00000 -0.00034 2.07653 R84 2.07451 -0.00009 -0.00029 0.00000 -0.00029 2.07422 R85 2.10958 -0.00094 0.00179 0.00000 0.00179 2.11138 R86 2.91225 0.00061 -0.00051 0.00000 -0.00051 2.91175 R87 2.90230 -0.00067 -0.00191 0.00000 -0.00191 2.90039 R88 2.07071 0.00022 -0.00029 0.00000 -0.00029 2.07042 R89 2.06695 0.00171 -0.00009 0.00000 -0.00009 2.06686 R90 2.07720 -0.00018 -0.00071 0.00000 -0.00071 2.07649 R91 2.07587 -0.00008 -0.00059 0.00000 -0.00059 2.07528 R92 2.07075 -0.00079 -0.00014 0.00000 -0.00014 2.07061 R93 2.07375 -0.00006 -0.00041 0.00000 -0.00041 2.07333 R94 2.69591 0.00195 -0.00074 0.00000 -0.00074 2.69516 R95 2.69802 0.00415 0.00155 0.00000 0.00155 2.69957 R96 2.64576 -0.00020 -0.00073 0.00000 -0.00073 2.64503 R97 2.88425 0.00066 0.00083 0.00000 0.00083 2.88507 R98 2.05744 -0.00027 -0.00075 0.00000 -0.00075 2.05669 R99 2.62912 -0.00171 -0.00088 0.00000 -0.00088 2.62824 R100 2.62886 -0.00141 -0.00070 0.00000 -0.00070 2.62817 R101 2.05822 -0.00016 -0.00030 0.00000 -0.00030 2.05792 R102 2.05704 -0.00040 -0.00075 0.00000 -0.00075 2.05629 R103 2.65408 0.00046 -0.00021 0.00000 -0.00021 2.65386 R104 2.89015 0.00103 0.00060 0.00000 0.00060 2.89075 R105 2.06576 0.00091 0.00116 0.00000 0.00116 2.06691 R106 2.90896 0.00028 -0.00018 0.00000 -0.00018 2.90877 R107 2.91309 0.00034 0.00006 0.00000 0.00006 2.91315 R108 2.07145 -0.00024 -0.00073 0.00000 -0.00073 2.07072 R109 2.07540 -0.00041 -0.00019 0.00000 -0.00019 2.07521 R110 2.07746 -0.00007 -0.00043 0.00000 -0.00043 2.07703 R111 2.07604 -0.00013 -0.00046 0.00000 -0.00046 2.07558 R112 2.07636 -0.00009 -0.00032 0.00000 -0.00032 2.07605 R113 2.07322 -0.00032 -0.00018 0.00000 -0.00018 2.07304 R114 2.06286 -0.00038 -0.00064 0.00000 -0.00064 2.06222 R115 2.91749 -0.00007 -0.00021 0.00000 -0.00021 2.91728 R116 2.91481 0.00009 -0.00047 0.00000 -0.00047 2.91434 R117 2.06679 -0.00019 -0.00131 0.00000 -0.00131 2.06547 R118 2.07566 -0.00003 -0.00016 0.00000 -0.00016 2.07549 R119 2.07642 0.00006 -0.00002 0.00000 -0.00002 2.07640 R120 2.07618 -0.00044 -0.00093 0.00000 -0.00093 2.07525 R121 2.07618 -0.00019 -0.00036 0.00000 -0.00036 2.07582 R122 2.07284 -0.00054 0.00023 0.00000 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0.00468 1.04531 D307 -1.04140 -0.00030 0.00520 0.00000 0.00520 -1.03620 D308 -3.12973 -0.00020 0.00586 0.00000 0.00586 -3.12387 Item Value Threshold Converged? Maximum Force 0.025853 0.000015 NO RMS Force 0.002812 0.000010 NO Maximum Displacement 0.440571 0.000060 NO RMS Displacement 0.107395 0.000040 NO Predicted change in Energy=-3.725982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 05:40:30 2016, MaxMem= 2147483648 cpu: 41.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.34D-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 -2.157110 -0.203614 0.965556 2 15 0 1.497224 -0.246390 -0.504893 3 6 0 -2.544955 -1.222934 -0.545200 4 6 0 -3.095357 -2.519691 -0.284714 5 6 0 -3.628650 -3.258983 -1.345357 6 1 0 -4.062521 -4.236796 -1.152147 7 6 0 -3.619730 -2.765742 -2.648959 8 6 0 -3.018219 -1.541722 -2.909263 9 1 0 -2.979479 -1.174280 -3.932388 10 6 0 -2.450871 -0.762838 -1.887038 11 6 0 -3.155566 -3.137503 1.120125 12 1 0 -2.324964 -2.726555 1.708259 13 6 0 -4.464597 -2.757007 1.844786 14 1 0 -4.520370 -1.677221 2.014252 15 1 0 -4.519405 -3.262128 2.819483 16 1 0 -5.330783 -3.067920 1.244490 17 6 0 -2.996242 -4.671713 1.130869 18 1 0 -3.890994 -5.172974 0.738314 19 1 0 -2.858387 -5.011750 2.165629 20 1 0 -2.134144 -5.000618 0.538830 21 6 0 -1.740755 0.518755 -2.319809 22 1 0 -1.228674 0.938070 -1.447565 23 6 0 -0.677852 0.219534 -3.400620 24 1 0 0.067697 -0.496439 -3.039935 25 1 0 -0.164702 1.148800 -3.675374 26 1 0 -1.144403 -0.179541 -4.310337 27 6 0 -2.717559 1.574761 -2.876064 28 1 0 -3.232105 1.180771 -3.763843 29 1 0 -2.161096 2.471904 -3.176247 30 1 0 -3.468375 1.866968 -2.140556 31 6 0 -2.814046 1.511900 0.665795 32 6 0 -2.052334 2.688953 0.939280 33 6 0 -2.588894 3.944178 0.618907 34 1 0 -1.996174 4.836983 0.797247 35 6 0 -3.879423 4.073868 0.112410 36 6 0 -4.665459 2.936263 -0.032333 37 1 0 -5.695294 3.033339 -0.370260 38 6 0 -4.169063 1.655589 0.247130 39 6 0 -0.742091 2.649194 1.702051 40 1 0 -0.142177 1.801147 1.277054 41 6 0 0.168481 3.878103 1.580456 42 1 0 0.301700 4.183471 0.539941 43 1 0 1.153355 3.640925 1.996305 44 1 0 -0.251064 4.720841 2.147494 45 6 0 -1.011150 2.349746 3.193304 46 1 0 -1.571097 3.189878 3.626046 47 1 0 -0.065553 2.236211 3.738955 48 1 0 -1.605683 1.438103 3.326809 49 6 0 -5.168081 0.501908 0.156144 50 1 0 -4.648512 -0.437990 0.328522 51 6 0 -6.218857 0.645339 1.277516 52 1 0 -5.734182 0.687585 2.261527 53 1 0 -6.906619 -0.211452 1.262086 54 1 0 -6.806579 1.563893 1.145761 55 6 0 -5.842739 0.377482 -1.222339 56 1 0 -6.417050 1.279324 -1.473752 57 1 0 -6.536754 -0.473589 -1.215891 58 1 0 -5.097550 0.207567 -2.006167 59 6 0 2.729437 -1.643076 -0.388091 60 6 0 4.009384 -1.478870 -0.982732 61 6 0 4.975856 -2.481118 -0.808755 62 1 0 5.964978 -2.335113 -1.239942 63 6 0 4.692660 -3.650821 -0.112558 64 6 0 3.395571 -3.867384 0.355313 65 1 0 3.154573 -4.815971 0.828256 66 6 0 2.399401 -2.895680 0.203709 67 6 0 4.375062 -0.305934 -1.894487 68 1 0 3.496116 0.332873 -2.006861 69 6 0 5.517277 0.561881 -1.336149 70 1 0 5.237811 1.019917 -0.382602 71 1 0 5.762341 1.363533 -2.046277 72 1 0 6.421674 -0.043070 -1.182239 73 6 0 4.720047 -0.815667 -3.310479 74 1 0 5.625855 -1.436126 -3.299968 75 1 0 4.899131 0.036985 -3.980099 76 1 0 3.898315 -1.417260 -3.719905 77 6 0 0.954334 -3.264326 0.512113 78 1 0 0.456162 -2.370134 0.959982 79 6 0 0.223378 -3.577738 -0.807596 80 1 0 0.290937 -2.739552 -1.509926 81 1 0 -0.836054 -3.787766 -0.635133 82 1 0 0.691042 -4.456899 -1.272129 83 6 0 0.753425 -4.387980 1.538129 84 1 0 1.084167 -5.352888 1.131208 85 1 0 -0.311548 -4.478426 1.779495 86 1 0 1.312112 -4.190282 2.461463 87 6 0 2.487735 1.237687 0.120482 88 6 0 2.451274 2.409222 -0.692094 89 6 0 3.109556 3.570221 -0.270333 90 1 0 3.070729 4.456715 -0.900519 91 6 0 3.813872 3.606924 0.928386 92 6 0 3.873349 2.460881 1.714055 93 1 0 4.445445 2.477788 2.639513 94 6 0 3.231894 1.269043 1.339498 95 6 0 1.754790 2.459299 -2.049761 96 1 0 1.438778 1.440706 -2.292505 97 6 0 0.490357 3.336245 -2.011205 98 1 0 -0.237346 2.961846 -1.282505 99 1 0 0.007665 3.348944 -2.997506 100 1 0 0.743964 4.371820 -1.744135 101 6 0 2.705492 2.919165 -3.172762 102 1 0 3.006861 3.967449 -3.043745 103 1 0 2.200140 2.831696 -4.144299 104 1 0 3.612977 2.303209 -3.194802 105 6 0 3.452956 0.073252 2.267536 106 1 0 2.862440 -0.771739 1.909526 107 6 0 4.929952 -0.375244 2.244597 108 1 0 5.242588 -0.646240 1.232931 109 1 0 5.062085 -1.251185 2.893859 110 1 0 5.582653 0.428447 2.612544 111 6 0 3.014828 0.366378 3.716847 112 1 0 3.624739 1.161463 4.166110 113 1 0 3.136441 -0.537783 4.328695 114 1 0 1.961406 0.669880 3.757297 115 32 0 0.178524 -0.293513 1.571248 116 1 0 4.319789 4.518002 1.244482 117 1 0 -4.060804 -3.345757 -3.458233 118 1 0 -4.278321 5.057558 -0.129086 119 1 0 5.460364 -4.409478 0.030171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759955 0.0494053 0.0413455 Leave Link 202 at Fri Feb 5 05:40:30 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9406.6708065578 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3434475721 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.3273589857 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 05:40:31 2016, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.76D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5813654718 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 06:06:08 2016, MaxMem= 2147483648 cpu: 12258.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 06:06:10 2016, MaxMem= 2147483648 cpu: 8.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000338 -0.000072 -0.000237 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004246 0.000687 0.003260 Ang= 0.62 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 7.35D-02 Max alpha theta= 2.044 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Feb 5 06:06:40 2016, MaxMem= 2147483648 cpu: 237.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00909122189 DIIS: error= 8.29D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00909122189 IErMin= 1 ErrMin= 8.29D-06 ErrMax= 8.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.714 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=7.10D-04 OVMax= 5.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -4630.00901135482 Delta-E= 0.000079867072 Rises=F Damp=F DIIS: error= 7.96D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00901135482 IErMin= 1 ErrMin= 7.96D-06 ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=7.10D-04 DE= 7.99D-05 OVMax= 6.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.53D-06 CP: 1.00D+00 E= -4630.00901190908 Delta-E= -0.000000554261 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00901190908 IErMin= 2 ErrMin= 7.46D-06 ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D+00 0.610D+00 Coeff: 0.390D+00 0.610D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=1.12D-04 DE=-5.54D-07 OVMax= 5.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 1.00D+00 E= -4630.00901176395 Delta-E= 0.000000145134 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00901190908 IErMin= 2 ErrMin= 7.46D-06 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-01 0.521D+00 0.420D+00 Coeff: 0.588D-01 0.521D+00 0.420D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.69D-07 MaxDP=8.05D-05 DE= 1.45D-07 OVMax= 3.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 1.02D+00 5.07D-01 E= -4630.00901224781 Delta-E= -0.000000483862 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00901224781 IErMin= 4 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.325D+00 0.322D+00 0.359D+00 Coeff: -0.621D-02 0.325D+00 0.322D+00 0.359D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.73D-05 DE=-4.84D-07 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.02D+00 5.71D-01 4.91D-01 E= -4630.00901233559 Delta-E= -0.000000087777 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00901233559 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 8.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-02 0.184D+00 0.185D+00 0.249D+00 0.390D+00 Coeff: -0.754D-02 0.184D+00 0.185D+00 0.249D+00 0.390D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=8.15D-06 DE=-8.78D-08 OVMax= 3.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.02D+00 5.47D-01 5.28D-01 7.07D-01 E= -4630.00901234038 Delta-E= -0.000000004797 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00901234038 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-10 BMatP= 4.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.884D-01 0.877D-01 0.131D+00 0.287D+00 0.411D+00 Coeff: -0.465D-02 0.884D-01 0.877D-01 0.131D+00 0.287D+00 0.411D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.01D-06 DE=-4.80D-09 OVMax= 8.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.02D+00 5.47D-01 5.20D-01 7.38D-01 CP: 7.24D-01 E= -4630.00901234187 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00901234187 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 7.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.301D-01 0.289D-01 0.485D-01 0.133D+00 0.303D+00 Coeff-Com: 0.458D+00 Coeff: -0.187D-02 0.301D-01 0.289D-01 0.485D-01 0.133D+00 0.303D+00 Coeff: 0.458D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=8.47D-07 DE=-1.48D-09 OVMax= 3.30D-06 SCF Done: E(RB97D) = -4630.00901234 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0026 KE= 4.617923651032D+03 PE=-2.974527226975D+04 EE= 1.109101224739D+04 Leave Link 502 at Fri Feb 5 06:36:10 2016, MaxMem= 2147483648 cpu: 14055.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 06:36:16 2016, MaxMem= 2147483648 cpu: 37.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 06:36:16 2016, MaxMem= 2147483648 cpu: 1.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 06:43:18 2016, MaxMem= 2147483648 cpu: 3362.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 7.28582436D-02 1.18728977D-01 3.78711043D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000440939 0.000227976 0.000245873 2 15 -0.000227864 0.000623988 0.000118245 3 6 -0.000150742 0.000253824 0.000056224 4 6 0.000401659 -0.000365734 -0.000132112 5 6 -0.000161647 -0.000006468 0.000150091 6 1 -0.000023732 -0.000079068 0.000140435 7 6 -0.000057786 0.000018086 0.000032634 8 6 0.000027889 -0.000002611 -0.000019201 9 1 -0.000003677 -0.000020046 0.000034338 10 6 0.000011263 -0.000058188 0.000039575 11 6 -0.000074286 -0.000030532 -0.000082661 12 1 -0.000091168 -0.000107648 0.000002831 13 6 0.000344725 0.000029855 0.000027377 14 1 -0.000060365 -0.000130470 -0.000091382 15 1 0.000041298 -0.000023088 0.000007405 16 1 -0.000048619 -0.000036546 0.000028444 17 6 -0.000111762 0.000203984 0.000089670 18 1 0.000010292 0.000043638 -0.000110275 19 1 -0.000042988 0.000041447 -0.000027048 20 1 -0.000302402 0.000076899 -0.000080338 21 6 -0.000045837 -0.000014279 0.000098963 22 1 0.000024265 0.000015837 -0.000138163 23 6 0.000081225 0.000010488 -0.000008969 24 1 0.000053459 0.000063647 -0.000111811 25 1 -0.000029715 0.000077373 -0.000011685 26 1 -0.000012821 0.000005309 -0.000008860 27 6 0.000019383 0.000076933 -0.000069754 28 1 -0.000016270 0.000012270 0.000018825 29 1 0.000024749 -0.000015173 0.000013431 30 1 -0.000094683 -0.000054340 -0.000106562 31 6 -0.000320514 0.000255440 0.000047737 32 6 0.000188107 -0.000221179 -0.000110105 33 6 -0.000102526 -0.000000184 0.000046343 34 1 0.000082613 0.000000629 -0.000024836 35 6 0.000079273 0.000003130 0.000052096 36 6 0.000077747 0.000027877 -0.000038646 37 1 -0.000091758 0.000071859 0.000040416 38 6 -0.000046231 0.000341120 0.000183333 39 6 0.000508518 0.000246932 0.000191228 40 1 -0.000235943 0.000013206 -0.000066103 41 6 -0.000298091 -0.000015454 -0.000057884 42 1 0.000038542 -0.000020193 -0.000003914 43 1 0.000008513 0.000013752 -0.000071689 44 1 0.000021972 -0.000081350 0.000050028 45 6 0.000015956 0.000030438 0.000066310 46 1 -0.000003522 -0.000000831 -0.000070601 47 1 0.000022598 -0.000015097 -0.000042085 48 1 -0.000033389 0.000041450 0.000063378 49 6 -0.000097139 -0.000494057 -0.000182629 50 1 0.000217581 0.000154516 -0.000298157 51 6 0.000030461 0.000160949 0.000283104 52 1 0.000004577 -0.000024657 -0.000072177 53 1 -0.000034390 0.000000043 0.000038367 54 1 -0.000066615 0.000037944 -0.000089278 55 6 0.000241607 -0.000015620 0.000251777 56 1 -0.000000338 -0.000176797 -0.000111153 57 1 -0.000001621 0.000059776 0.000019977 58 1 -0.000080043 0.000039996 -0.000094616 59 6 0.000426220 -0.000574205 0.000312456 60 6 0.000052003 0.000136902 -0.000021898 61 6 -0.000075052 -0.000068797 -0.000143240 62 1 0.000003095 0.000001924 0.000100144 63 6 0.000053978 0.000012306 0.000022394 64 6 0.000193190 0.000185173 0.000194825 65 1 -0.000036801 -0.000090003 -0.000075299 66 6 -0.000339318 0.000070836 -0.000007350 67 6 -0.000077914 -0.000082879 -0.000260854 68 1 0.000071965 -0.000101391 -0.000018154 69 6 -0.000104237 0.000070675 0.000175575 70 1 -0.000068098 -0.000008426 -0.000049157 71 1 -0.000029805 -0.000056415 -0.000006698 72 1 0.000050142 -0.000043096 0.000050557 73 6 -0.000092794 0.000112266 -0.000043666 74 1 0.000040503 0.000047417 -0.000031666 75 1 0.000014747 -0.000023548 0.000049136 76 1 -0.000022489 0.000011378 -0.000000172 77 6 -0.000054065 -0.000014046 -0.000764343 78 1 -0.000090440 0.000316460 0.000573048 79 6 -0.000293575 -0.000039720 0.000147055 80 1 0.000256260 -0.000168154 -0.000081851 81 1 -0.000235425 -0.000089320 0.000028378 82 1 0.000022699 0.000032567 0.000054680 83 6 0.000047629 -0.000137866 -0.000088943 84 1 -0.000045865 0.000049102 0.000019257 85 1 0.000338461 -0.000085549 -0.000090825 86 1 0.000045139 -0.000051803 -0.000013607 87 6 0.000061377 -0.000116895 -0.000270946 88 6 -0.000157320 0.000036001 0.000245945 89 6 -0.000096416 -0.000082246 -0.000055852 90 1 0.000024006 -0.000033879 0.000090979 91 6 -0.000028026 -0.000003643 -0.000007232 92 6 0.000177507 -0.000018492 0.000062124 93 1 0.000017244 0.000048896 -0.000062251 94 6 -0.000221279 0.000190821 -0.000014676 95 6 -0.000152466 0.000062198 -0.000117889 96 1 -0.000033832 -0.000176496 0.000047785 97 6 0.000171344 -0.000176602 0.000158951 98 1 -0.000017271 0.000023619 -0.000034712 99 1 -0.000002757 -0.000001551 -0.000076278 100 1 0.000019954 -0.000031328 -0.000020436 101 6 0.000053377 0.000004737 -0.000074613 102 1 0.000006051 -0.000042415 -0.000056411 103 1 0.000021002 0.000000575 0.000062298 104 1 0.000029425 0.000013649 0.000022037 105 6 -0.000007346 -0.000051734 0.000192805 106 1 0.000153772 0.000109691 0.000098108 107 6 -0.000086102 -0.000074339 -0.000258567 108 1 0.000049941 0.000077085 0.000032581 109 1 -0.000035281 0.000009341 -0.000008439 110 1 0.000044002 0.000021428 -0.000003959 111 6 -0.000032338 -0.000088029 -0.000050489 112 1 0.000103923 -0.000074279 0.000049068 113 1 -0.000087788 0.000030362 -0.000046658 114 1 0.000054654 0.000012323 -0.000058607 115 32 -0.000164073 -0.000301124 0.000034031 116 1 0.000011403 -0.000013612 -0.000010661 117 1 0.000010753 0.000008708 0.000027667 118 1 -0.000040041 -0.000026519 -0.000029993 119 1 0.000051722 -0.000019039 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764343 RMS 0.000139747 Leave Link 716 at Fri Feb 5 06:43:18 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001615511 RMS 0.000212050 Search for a local minimum. Step number 15 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21205D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00217 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00232 0.00233 0.00237 0.00244 0.00252 Eigenvalues --- 0.00293 0.00308 0.00315 0.00351 0.00378 Eigenvalues --- 0.00394 0.00398 0.00444 0.00501 0.00546 Eigenvalues --- 0.00975 0.01032 0.01191 0.01208 0.01230 Eigenvalues --- 0.01236 0.01274 0.01310 0.01317 0.01355 Eigenvalues --- 0.01382 0.01466 0.01723 0.01770 0.01807 Eigenvalues --- 0.01892 0.01961 0.02001 0.02016 0.02058 Eigenvalues --- 0.02113 0.02128 0.02131 0.02133 0.02136 Eigenvalues --- 0.02140 0.02147 0.02160 0.02171 0.02174 Eigenvalues --- 0.02176 0.02185 0.02201 0.02205 0.02210 Eigenvalues --- 0.02225 0.03214 0.03364 0.03464 0.03483 Eigenvalues --- 0.03644 0.03669 0.03756 0.03872 0.04162 Eigenvalues --- 0.04262 0.04779 0.04813 0.04847 0.04866 Eigenvalues --- 0.04874 0.04900 0.04970 0.05004 0.05038 Eigenvalues --- 0.05270 0.05305 0.05365 0.05369 0.05374 Eigenvalues --- 0.05385 0.05386 0.05390 0.05390 0.05401 Eigenvalues --- 0.05416 0.05435 0.05438 0.05444 0.05453 Eigenvalues --- 0.05465 0.05481 0.05487 0.05517 0.05547 Eigenvalues --- 0.05548 0.05564 0.05567 0.05570 0.05579 Eigenvalues --- 0.05586 0.05591 0.05596 0.05601 0.05606 Eigenvalues --- 0.05610 0.05617 0.05626 0.05642 0.05646 Eigenvalues --- 0.05659 0.05702 0.05707 0.05760 0.06125 Eigenvalues --- 0.07487 0.08594 0.08825 0.11784 0.13258 Eigenvalues --- 0.13560 0.15252 0.15794 0.15956 0.15983 Eigenvalues --- 0.15985 0.15994 0.15996 0.15998 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 --- 0.16000 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 --- 0.16006 0.16008 0.16011 0.16029 0.16046 Eigenvalues --- 0.16152 0.16252 0.16486 0.16565 0.16690 Eigenvalues --- 0.16826 0.16930 0.17586 0.17745 0.18160 Eigenvalues --- 0.18245 0.18281 0.18387 0.18529 0.18657 Eigenvalues --- 0.18823 0.19094 0.20397 0.20898 0.21415 Eigenvalues --- 0.21769 0.22020 0.22069 0.22076 0.22124 Eigenvalues --- 0.22154 0.23038 0.23337 0.23390 0.23423 Eigenvalues --- 0.23798 0.24256 0.24296 0.24618 0.24709 Eigenvalues --- 0.24720 0.24811 0.24857 0.24872 0.24906 Eigenvalues --- 0.24931 0.24954 0.24974 0.27756 0.28086 Eigenvalues --- 0.28114 0.28186 0.28217 0.28220 0.28221 Eigenvalues --- 0.28290 0.28324 0.28344 0.28384 0.28490 Eigenvalues --- 0.28523 0.28562 0.28734 0.28759 0.28919 Eigenvalues --- 0.29011 0.29263 0.29335 0.29427 0.29547 Eigenvalues --- 0.29644 0.30664 0.31156 0.31517 0.31616 Eigenvalues --- 0.33431 0.33782 0.33807 0.33825 0.33832 Eigenvalues --- 0.33839 0.33847 0.33855 0.33866 0.33868 Eigenvalues --- 0.33871 0.33873 0.33877 0.33882 0.33891 Eigenvalues --- 0.33901 0.33907 0.33916 0.33925 0.33936 Eigenvalues --- 0.33940 0.33944 0.33946 0.33949 0.33953 Eigenvalues --- 0.33973 0.33976 0.33982 0.33982 0.33988 Eigenvalues --- 0.33996 0.34008 0.34022 0.34031 0.34061 Eigenvalues --- 0.34077 0.34118 0.34134 0.34166 0.34176 Eigenvalues --- 0.34197 0.34249 0.34265 0.34282 0.34303 Eigenvalues --- 0.34330 0.34357 0.34375 0.34427 0.34492 Eigenvalues --- 0.34615 0.34685 0.34821 0.34986 0.34992 Eigenvalues --- 0.35005 0.35026 0.35032 0.35049 0.35084 Eigenvalues --- 0.35101 0.35115 0.35153 0.35254 0.35282 Eigenvalues --- 0.35777 0.36414 0.38961 0.39126 0.39709 Eigenvalues --- 0.39760 0.40204 0.40241 0.41645 0.42890 Eigenvalues --- 0.43087 0.43176 0.43258 0.44650 0.45339 Eigenvalues --- 0.45368 0.45437 0.45453 0.45485 0.45580 Eigenvalues --- 0.45681 0.46827 0.46897 0.47021 0.47088 Eigenvalues --- 0.48777 0.57469 0.72877 0.93324 1.83112 Eigenvalues --- 2.75091 RFO step: Lambda=-3.40392608D-04 EMin= 2.06282224D-03 Quartic linear search produced a step of -0.08124. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.06626606 RMS(Int)= 0.00055710 Iteration 2 RMS(Cart)= 0.00130983 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001001 ITry= 1 IFail=0 DXMaxC= 3.07D-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 3.52109 -0.00013 0.00001 -0.00345 -0.00344 3.51766 R2 3.51733 -0.00040 0.00002 -0.00377 -0.00375 3.51358 R3 4.56287 -0.00026 0.00006 -0.01563 -0.01557 4.54730 R4 3.52662 -0.00039 0.00001 -0.00321 -0.00320 3.52342 R5 3.57288 0.00035 0.00000 0.00080 0.00081 3.57368 R6 4.64871 -0.00008 0.00008 -0.01449 -0.01441 4.63429 R7 2.70724 -0.00023 0.00003 -0.00440 -0.00437 2.70287 R8 2.68652 -0.00033 0.00000 -0.00082 -0.00082 2.68569 R9 2.64286 0.00040 -0.00001 0.00172 0.00172 2.64458 R10 2.90237 0.00026 -0.00001 0.00170 0.00169 2.90406 R11 2.05424 -0.00009 0.00000 -0.00049 -0.00049 2.05375 R12 2.63394 0.00009 0.00000 0.00082 0.00082 2.63476 R13 2.62379 -0.00002 0.00000 0.00059 0.00058 2.62437 R14 2.05788 0.00002 0.00000 0.00028 0.00028 2.05816 R15 2.05564 0.00004 0.00000 0.00036 0.00036 2.05600 R16 2.65470 -0.00008 0.00000 0.00020 0.00019 2.65489 R17 2.88704 -0.00024 0.00000 -0.00057 -0.00057 2.88647 R18 2.07412 -0.00003 0.00000 -0.00002 -0.00002 2.07410 R19 2.91745 -0.00018 0.00000 -0.00115 -0.00115 2.91630 R20 2.91490 0.00032 -0.00001 0.00162 0.00161 2.91651 R21 2.06816 0.00015 -0.00001 0.00120 0.00119 2.06935 R22 2.07714 -0.00002 0.00000 -0.00001 -0.00001 2.07713 R23 2.07638 0.00004 0.00000 0.00037 0.00037 2.07674 R24 2.07521 -0.00003 0.00000 -0.00022 -0.00022 2.07500 R25 2.07471 0.00003 0.00000 0.00025 0.00025 2.07496 R26 2.07173 -0.00026 0.00000 -0.00090 -0.00089 2.07084 R27 2.06911 0.00012 0.00000 0.00092 0.00092 2.07003 R28 2.91988 0.00000 0.00000 -0.00005 -0.00005 2.91984 R29 2.91454 -0.00002 0.00000 -0.00004 -0.00004 2.91450 R30 2.06884 0.00012 0.00000 0.00061 0.00061 2.06945 R31 2.07212 -0.00008 0.00000 -0.00010 -0.00010 2.07202 R32 2.07398 0.00000 0.00000 0.00017 0.00016 2.07415 R33 2.07710 0.00003 0.00000 0.00033 0.00033 2.07742 R34 2.07408 0.00003 0.00000 0.00026 0.00026 2.07433 R35 2.06152 0.00015 0.00000 0.00083 0.00082 2.06234 R36 2.69937 0.00002 -0.00001 0.00078 0.00078 2.70015 R37 2.69377 -0.00031 0.00001 -0.00191 -0.00189 2.69188 R38 2.64975 0.00001 -0.00001 0.00059 0.00058 2.65033 R39 2.86600 0.00001 0.00000 0.00055 0.00055 2.86654 R40 2.05296 0.00005 0.00000 0.00032 0.00032 2.05328 R41 2.63129 0.00010 0.00000 0.00070 0.00068 2.63197 R42 2.62730 0.00015 -0.00001 0.00095 0.00093 2.62823 R43 2.05719 0.00003 0.00000 0.00033 0.00033 2.05752 R44 2.05640 0.00009 0.00000 0.00063 0.00063 2.05703 R45 2.64874 -0.00006 0.00000 -0.00015 -0.00015 2.64859 R46 2.88905 -0.00035 0.00001 -0.00269 -0.00268 2.88637 R47 2.12096 -0.00014 0.00000 -0.00059 -0.00059 2.12038 R48 2.89945 -0.00006 0.00000 -0.00010 -0.00010 2.89935 R49 2.91894 -0.00001 0.00000 -0.00026 -0.00026 2.91868 R50 2.06462 0.00001 0.00000 0.00024 0.00024 2.06487 R51 2.06937 0.00004 0.00000 0.00044 0.00044 2.06980 R52 2.07677 0.00003 0.00000 0.00009 0.00009 2.07686 R53 2.07580 0.00003 0.00000 0.00025 0.00025 2.07605 R54 2.07421 0.00004 0.00000 0.00029 0.00029 2.07449 R55 2.07215 0.00004 0.00000 0.00040 0.00040 2.07255 R56 2.05544 0.00028 -0.00001 0.00216 0.00214 2.05758 R57 2.91666 -0.00009 0.00000 -0.00054 -0.00054 2.91612 R58 2.90972 -0.00001 0.00000 -0.00010 -0.00010 2.90962 R59 2.07437 0.00007 0.00000 0.00052 0.00052 2.07489 R60 2.07642 0.00002 0.00000 0.00029 0.00029 2.07671 R61 2.07571 -0.00001 0.00000 0.00009 0.00009 2.07579 R62 2.07557 0.00012 0.00000 0.00086 0.00085 2.07643 R63 2.07528 0.00005 0.00000 0.00035 0.00035 2.07563 R64 2.06885 -0.00012 0.00000 -0.00059 -0.00058 2.06827 R65 2.68502 -0.00034 0.00000 -0.00166 -0.00165 2.68337 R66 2.69123 0.00000 -0.00001 0.00211 0.00210 2.69333 R67 2.65157 -0.00012 0.00000 -0.00041 -0.00041 2.65116 R68 2.89122 -0.00008 0.00000 -0.00068 -0.00068 2.89054 R69 2.05763 0.00004 0.00000 0.00039 0.00039 2.05802 R70 2.62740 0.00002 0.00000 0.00062 0.00061 2.62801 R71 2.63767 0.00016 -0.00001 0.00109 0.00108 2.63875 R72 2.05737 0.00002 0.00000 0.00030 0.00030 2.05767 R73 2.05413 -0.00004 0.00000 0.00014 0.00013 2.05427 R74 2.64531 0.00026 0.00000 0.00114 0.00114 2.64645 R75 2.87787 0.00001 -0.00001 0.00250 0.00249 2.88036 R76 2.06426 0.00000 0.00000 -0.00023 -0.00023 2.06403 R77 2.90889 -0.00015 0.00001 -0.00115 -0.00114 2.90775 R78 2.91770 0.00001 0.00000 0.00002 0.00002 2.91772 R79 2.06763 0.00006 0.00000 0.00070 0.00069 2.06833 R80 2.07611 0.00003 0.00000 0.00028 0.00028 2.07638 R81 2.07663 0.00001 0.00000 0.00013 0.00013 2.07676 R82 2.07489 0.00006 0.00000 0.00052 0.00052 2.07541 R83 2.07653 0.00005 0.00000 0.00040 0.00039 2.07692 R84 2.07422 0.00002 0.00000 0.00028 0.00028 2.07449 R85 2.11138 -0.00044 0.00001 -0.00266 -0.00265 2.10872 R86 2.91175 0.00019 0.00000 0.00104 0.00104 2.91279 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-1.18315 D234 0.98459 0.00009 0.00000 -0.00291 -0.00291 0.98168 D235 -1.08487 0.00001 0.00000 -0.00382 -0.00382 -1.08869 D236 3.09399 0.00009 0.00001 -0.00426 -0.00425 3.08974 D237 3.09248 0.00011 -0.00002 0.00413 0.00410 3.09658 D238 -0.08400 0.00006 0.00001 0.00284 0.00284 -0.08115 D239 -0.02848 0.00005 -0.00003 0.00565 0.00561 -0.02286 D240 3.07823 0.00000 0.00000 0.00436 0.00436 3.08259 D241 -3.09066 -0.00014 0.00004 -0.00778 -0.00774 -3.09840 D242 0.10375 -0.00019 0.00013 -0.01758 -0.01746 0.08629 D243 0.02838 -0.00006 0.00005 -0.00932 -0.00927 0.01911 D244 -3.06040 -0.00011 0.00014 -0.01912 -0.01899 -3.07939 D245 -3.13935 -0.00004 0.00003 -0.00380 -0.00377 3.14006 D246 0.00884 -0.00001 0.00000 0.00047 0.00046 0.00931 D247 0.03508 -0.00002 -0.00001 -0.00274 -0.00274 0.03234 D248 -3.09991 0.00000 -0.00004 0.00153 0.00149 -3.09841 D249 -0.12307 0.00009 -0.00006 0.02205 0.02199 -0.10108 D250 1.92823 0.00020 -0.00007 0.02525 0.02518 1.95341 D251 -2.17176 0.00009 -0.00006 0.02125 0.02119 -2.15057 D252 2.98454 0.00005 -0.00003 0.02084 0.02081 3.00535 D253 -1.24735 0.00016 -0.00004 0.02404 0.02400 -1.22335 D254 0.93585 0.00006 -0.00003 0.02003 0.02001 0.95585 D255 0.01103 -0.00002 0.00001 -0.00283 -0.00281 0.00822 D256 -3.13976 0.00000 0.00001 -0.00128 -0.00127 -3.14102 D257 -3.12391 0.00001 -0.00002 0.00147 0.00146 -3.12245 D258 0.00849 0.00002 -0.00002 0.00303 0.00301 0.01149 D259 3.11335 0.00004 -0.00004 0.00607 0.00603 3.11938 D260 -0.01094 0.00001 0.00001 -0.00111 -0.00109 -0.01204 D261 -0.01906 0.00003 -0.00003 0.00452 0.00449 -0.01457 D262 3.13984 -0.00001 0.00002 -0.00266 -0.00264 3.13719 D263 -0.00898 0.00003 -0.00004 0.00722 0.00717 -0.00181 D264 3.08465 0.00009 -0.00012 0.01616 0.01603 3.10068 D265 -3.13338 0.00000 0.00001 0.00006 0.00008 -3.13330 D266 -0.03975 0.00006 -0.00007 0.00900 0.00894 -0.03081 D267 -0.10938 0.00007 0.00010 0.01049 0.01059 -0.09880 D268 1.93785 0.00017 0.00010 0.01139 0.01149 1.94934 D269 -2.19031 -0.00003 0.00011 0.00708 0.00719 -2.18312 D270 3.08355 0.00001 0.00018 0.00093 0.00111 3.08465 D271 -1.15240 0.00011 0.00018 0.00183 0.00201 -1.15039 D272 1.00262 -0.00008 0.00019 -0.00248 -0.00229 1.00033 D273 -1.04152 -0.00012 -0.00006 0.01101 0.01094 -1.03058 D274 -3.13558 -0.00012 -0.00007 0.01176 0.01169 -3.12389 D275 1.06407 -0.00013 -0.00006 0.01040 0.01034 1.07441 D276 1.00967 0.00005 -0.00008 0.01494 0.01487 1.02454 D277 -1.08439 0.00005 -0.00008 0.01569 0.01561 -1.06878 D278 3.11527 0.00003 -0.00007 0.01433 0.01426 3.12953 D279 3.04581 0.00009 -0.00008 0.01656 0.01648 3.06228 D280 0.95175 0.00009 -0.00009 0.01731 0.01722 0.96897 D281 -1.13178 0.00007 -0.00008 0.01595 0.01587 -1.11591 D282 -1.16891 0.00008 -0.00001 0.00369 0.00367 -1.16524 D283 3.02980 0.00006 -0.00001 0.00323 0.00322 3.03302 D284 0.93713 0.00005 -0.00001 0.00285 0.00284 0.93997 D285 3.06289 0.00001 -0.00001 0.00218 0.00217 3.06505 D286 0.97841 0.00000 -0.00001 0.00172 0.00171 0.98012 D287 -1.11425 -0.00001 -0.00001 0.00134 0.00133 -1.11292 D288 1.02386 -0.00004 0.00000 0.00060 0.00060 1.02446 D289 -1.06061 -0.00005 0.00000 0.00014 0.00014 -1.06047 D290 3.12991 -0.00006 0.00000 -0.00024 -0.00024 3.12968 D291 -1.02250 -0.00016 0.00005 -0.00797 -0.00792 -1.03042 D292 -3.11347 -0.00012 0.00004 -0.00636 -0.00633 -3.11979 D293 1.08594 -0.00010 0.00004 -0.00597 -0.00593 1.08001 D294 1.05042 -0.00002 0.00004 -0.00523 -0.00520 1.04522 D295 -1.04055 0.00002 0.00003 -0.00363 -0.00360 -1.04415 D296 -3.12433 0.00004 0.00003 -0.00323 -0.00321 -3.12754 D297 3.08152 0.00006 0.00002 -0.00256 -0.00254 3.07898 D298 0.99055 0.00009 0.00001 -0.00096 -0.00095 0.98960 D299 -1.09323 0.00011 0.00001 -0.00056 -0.00055 -1.09378 D300 -1.11884 -0.00008 0.00003 -0.00979 -0.00976 -1.12861 D301 3.08284 -0.00009 0.00004 -0.01035 -0.01032 3.07252 D302 0.99516 -0.00010 0.00004 -0.01097 -0.01093 0.98423 D303 3.06728 -0.00004 0.00004 -0.01137 -0.01133 3.05595 D304 0.98578 -0.00005 0.00004 -0.01193 -0.01189 0.97389 D305 -1.10190 -0.00006 0.00004 -0.01255 -0.01250 -1.11440 D306 1.04531 0.00010 0.00003 -0.00991 -0.00987 1.03544 D307 -1.03620 0.00009 0.00003 -0.01047 -0.01043 -1.04662 D308 -3.12387 0.00008 0.00004 -0.01108 -0.01104 -3.13491 Item Value Threshold Converged? Maximum Force 0.001616 0.000015 NO RMS Force 0.000212 0.000010 NO Maximum Displacement 0.307446 0.000060 NO RMS Displacement 0.066432 0.000040 NO Predicted change in Energy=-1.782401D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 06:43:24 2016, MaxMem= 2147483648 cpu: 42.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.10D-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 -2.141458 -0.234365 0.971904 2 15 0 1.479327 -0.236077 -0.506941 3 6 0 -2.503195 -1.216471 -0.567467 4 6 0 -3.045572 -2.519961 -0.338365 5 6 0 -3.574997 -3.235696 -1.418131 6 1 0 -4.009258 -4.217932 -1.251514 7 6 0 -3.560916 -2.712467 -2.710408 8 6 0 -2.963158 -1.480115 -2.939855 9 1 0 -2.921978 -1.088296 -3.954003 10 6 0 -2.406750 -0.721732 -1.896288 11 6 0 -3.111327 -3.154515 1.059724 12 1 0 -2.278342 -2.751476 1.649939 13 6 0 -4.412887 -2.766005 1.792253 14 1 0 -4.456911 -1.686889 1.973125 15 1 0 -4.469405 -3.279997 2.762196 16 1 0 -5.284902 -3.061059 1.192037 17 6 0 -2.959515 -4.690374 1.064672 18 1 0 -3.855500 -5.187303 0.669747 19 1 0 -2.826427 -5.034359 2.098893 20 1 0 -2.097112 -5.021529 0.475213 21 6 0 -1.706121 0.576841 -2.291188 22 1 0 -1.206194 0.979066 -1.403374 23 6 0 -0.629595 0.314365 -3.368018 24 1 0 0.119797 -0.402327 -3.015847 25 1 0 -0.123705 1.255166 -3.615409 26 1 0 -1.083133 -0.067804 -4.291574 27 6 0 -2.689718 1.636031 -2.829061 28 1 0 -3.196254 1.257072 -3.728132 29 1 0 -2.139404 2.544299 -3.106780 30 1 0 -3.447147 1.906086 -2.091223 31 6 0 -2.822514 1.474418 0.701265 32 6 0 -2.070870 2.658076 0.976247 33 6 0 -2.622374 3.908936 0.662908 34 1 0 -2.038073 4.807231 0.842478 35 6 0 -3.914517 4.025757 0.156405 36 6 0 -4.686061 2.879197 0.000082 37 1 0 -5.714995 2.964803 -0.344692 38 6 0 -4.175579 1.603149 0.274892 39 6 0 -0.750334 2.624345 1.721943 40 1 0 -0.153314 1.779419 1.287576 41 6 0 0.151418 3.858834 1.592074 42 1 0 0.286969 4.155315 0.549157 43 1 0 1.136485 3.631999 2.013801 44 1 0 -0.274931 4.704761 2.149295 45 6 0 -0.999867 2.317673 3.214980 46 1 0 -1.559107 3.152572 3.658957 47 1 0 -0.047329 2.206488 3.749227 48 1 0 -1.588273 1.402031 3.350002 49 6 0 -5.151514 0.434168 0.156607 50 1 0 -4.624135 -0.493698 0.372202 51 6 0 -6.261842 0.572293 1.219336 52 1 0 -5.830644 0.634836 2.227170 53 1 0 -6.932803 -0.297089 1.178480 54 1 0 -6.859132 1.477857 1.046657 55 6 0 -5.749415 0.278840 -1.253740 56 1 0 -6.321932 1.169579 -1.547275 57 1 0 -6.430501 -0.582691 -1.271472 58 1 0 -4.961239 0.108743 -1.993831 59 6 0 2.714257 -1.628877 -0.399854 60 6 0 3.980013 -1.471247 -1.023836 61 6 0 4.954018 -2.466052 -0.850896 62 1 0 5.931716 -2.326337 -1.309844 63 6 0 4.690048 -3.623541 -0.126645 64 6 0 3.402994 -3.836878 0.371174 65 1 0 3.175686 -4.775011 0.871137 66 6 0 2.399033 -2.871977 0.221974 67 6 0 4.314032 -0.319161 -1.972958 68 1 0 3.428057 0.310537 -2.080264 69 6 0 5.460541 0.574576 -1.468587 70 1 0 5.205965 1.041606 -0.512016 71 1 0 5.665608 1.370546 -2.197755 72 1 0 6.380885 -0.011874 -1.339020 73 6 0 4.626109 -0.866699 -3.382467 74 1 0 5.535245 -1.482824 -3.376692 75 1 0 4.784020 -0.032704 -4.080643 76 1 0 3.797487 -1.483669 -3.753742 77 6 0 0.961410 -3.237987 0.572005 78 1 0 0.466762 -2.331592 0.995062 79 6 0 0.204918 -3.587121 -0.724791 80 1 0 0.285383 -2.774552 -1.455674 81 1 0 -0.857544 -3.765667 -0.533731 82 1 0 0.648513 -4.491979 -1.163744 83 6 0 0.785237 -4.328839 1.638579 84 1 0 1.106326 -5.306537 1.254344 85 1 0 -0.272419 -4.413091 1.911563 86 1 0 1.367764 -4.101286 2.540316 87 6 0 2.469335 1.244703 0.128260 88 6 0 2.420903 2.430990 -0.663488 89 6 0 3.084542 3.584720 -0.229121 90 1 0 3.039572 4.481540 -0.844835 91 6 0 3.805487 3.600273 0.960507 92 6 0 3.873801 2.440942 1.726119 93 1 0 4.453832 2.441843 2.647226 94 6 0 3.223909 1.256983 1.340732 95 6 0 1.709294 2.510050 -2.011446 96 1 0 1.369315 1.502182 -2.263538 97 6 0 0.465467 3.414844 -1.949492 98 1 0 -0.256907 3.055728 -1.207271 99 1 0 -0.035396 3.438405 -2.926520 100 1 0 0.746649 4.444493 -1.686214 101 6 0 2.659515 2.965111 -3.136899 102 1 0 2.985144 4.004648 -2.994592 103 1 0 2.144193 2.903347 -4.105387 104 1 0 3.553145 2.329868 -3.176330 105 6 0 3.438526 0.051742 2.257615 106 1 0 2.843469 -0.787631 1.893084 107 6 0 4.911828 -0.408890 2.235356 108 1 0 5.224013 -0.682025 1.223443 109 1 0 5.034253 -1.287402 2.883179 110 1 0 5.572132 0.387332 2.606060 111 6 0 3.004873 0.342730 3.709124 112 1 0 3.630736 1.124276 4.161387 113 1 0 3.108889 -0.567084 4.316187 114 1 0 1.957626 0.665939 3.752610 115 32 0 0.186998 -0.289553 1.576592 116 1 0 4.316182 4.505649 1.285681 117 1 0 -3.996138 -3.275191 -3.535108 118 1 0 -4.324891 5.006000 -0.080633 119 1 0 5.464376 -4.375895 0.014867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761610 0.0498193 0.0417778 Leave Link 202 at Fri Feb 5 06:43:24 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9433.6345100446 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3466605431 Hartrees. Nuclear repulsion after empirical dispersion term = 9433.2878495015 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 06:43:25 2016, MaxMem= 2147483648 cpu: 4.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.87D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.87D-07 NDBF= 7208 NBFD= 7208 NRank= 7128 NBFDU= 7128 S*AI*S= 14.5603665609 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1513 1513 1517 1517 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 07:07:17 2016, MaxMem= 2147483648 cpu: 11420.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 07:07:18 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003840 -0.000223 -0.002161 Ang= -0.51 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.90971218747 Leave Link 401 at Fri Feb 5 07:07:53 2016, MaxMem= 2147483648 cpu: 281.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.99716675239 DIIS: error= 1.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.99716675239 IErMin= 1 ErrMin= 1.57D-03 ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-03 BMatP= 6.58D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 GapD= 0.399 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.36D-05 MaxDP=7.79D-03 OVMax= 1.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.36D-05 CP: 1.00D+00 E= -4630.00793623954 Delta-E= -0.010769487155 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00793623954 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-05 BMatP= 6.58D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.130D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D-01 0.987D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=2.42D-03 DE=-1.08D-02 OVMax= 1.01D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 9.68D-01 E= -4630.00759859539 Delta-E= 0.000337644147 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00793623954 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 8.41D-05 IDIUse=3 WtCom= 3.64D-01 WtEn= 6.36D-01 Coeff-Com: -0.135D-02 0.682D+00 0.320D+00 Coeff-En: 0.000D+00 0.768D+00 0.232D+00 Coeff: -0.492D-03 0.737D+00 0.264D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.31D-03 DE= 3.38D-04 OVMax= 6.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 9.82D-01 4.48D-01 E= -4630.00802141853 Delta-E= -0.000422823132 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00802141853 IErMin= 4 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 8.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.401D+00 0.142D+00 0.459D+00 Coeff: -0.168D-02 0.401D+00 0.142D+00 0.459D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.50D-04 DE=-4.23D-04 OVMax= 1.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00792585876 Delta-E= 0.000095559768 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00792585876 IErMin= 1 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.50D-04 DE= 9.56D-05 OVMax= 1.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.43D-06 CP: 1.00D+00 E= -4630.00791546502 Delta-E= 0.000010393738 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00792585876 IErMin= 1 ErrMin= 2.94D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D+00 0.292D+00 Coeff: 0.708D+00 0.292D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=2.73D-04 DE= 1.04D-05 OVMax= 1.48D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 9.14D-01 E= -4630.00792810413 Delta-E= -0.000012639111 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00792810413 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.184D+00 0.536D+00 Coeff: 0.280D+00 0.184D+00 0.536D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.73D-07 MaxDP=1.06D-04 DE=-1.26D-05 OVMax= 4.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 9.40D-01 7.99D-01 E= -4630.00792840534 Delta-E= -0.000000301206 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00792840534 IErMin= 4 ErrMin= 7.77D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01 0.693D-01 0.446D+00 0.455D+00 Coeff: 0.305D-01 0.693D-01 0.446D+00 0.455D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=8.06D-05 DE=-3.01D-07 OVMax= 2.53D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 9.45D-01 8.84D-01 4.90D-01 E= -4630.00792866265 Delta-E= -0.000000257316 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00792866265 IErMin= 5 ErrMin= 3.52D-06 ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.347D-01 0.285D+00 0.338D+00 0.346D+00 Coeff: -0.328D-02 0.347D-01 0.285D+00 0.338D+00 0.346D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=2.59D-05 DE=-2.57D-07 OVMax= 9.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.92D-08 CP: 1.00D+00 9.48D-01 8.70D-01 5.41D-01 5.13D-01 E= -4630.00792869925 Delta-E= -0.000000036596 Rises=F Damp=F DIIS: error= 9.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00792869925 IErMin= 6 ErrMin= 9.79D-07 ErrMax= 9.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.155D-01 0.144D+00 0.179D+00 0.254D+00 0.414D+00 Coeff: -0.588D-02 0.155D-01 0.144D+00 0.179D+00 0.254D+00 0.414D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=9.14D-06 DE=-3.66D-08 OVMax= 2.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 9.48D-01 8.72D-01 5.49D-01 5.81D-01 CP: 6.34D-01 E= -4630.00792870381 Delta-E= -0.000000004564 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00792870381 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.654D-02 0.647D-01 0.831D-01 0.134D+00 0.282D+00 Coeff-Com: 0.433D+00 Coeff: -0.346D-02 0.654D-02 0.647D-01 0.831D-01 0.134D+00 0.282D+00 Coeff: 0.433D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=4.68D-06 DE=-4.56D-09 OVMax= 8.64D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 9.48D-01 8.74D-01 5.41D-01 5.78D-01 CP: 6.78D-01 7.44D-01 E= -4630.00792870340 Delta-E= 0.000000000418 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4630.00792870381 IErMin= 8 ErrMin= 8.86D-08 ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.215D-02 0.222D-01 0.290D-01 0.499D-01 0.119D+00 Coeff-Com: 0.275D+00 0.504D+00 Coeff: -0.139D-02 0.215D-02 0.222D-01 0.290D-01 0.499D-01 0.119D+00 Coeff: 0.275D+00 0.504D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=1.08D-06 DE= 4.18D-10 OVMax= 3.77D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 1.00D+00 9.49D-01 8.73D-01 5.44D-01 5.76D-01 CP: 6.80D-01 8.17D-01 7.16D-01 E= -4630.00792870390 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4630.00792870390 IErMin= 9 ErrMin= 6.15D-08 ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-12 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-03 0.594D-03 0.661D-02 0.863D-02 0.166D-01 0.444D-01 Coeff-Com: 0.133D+00 0.374D+00 0.417D+00 Coeff: -0.496D-03 0.594D-03 0.661D-02 0.863D-02 0.166D-01 0.444D-01 Coeff: 0.133D+00 0.374D+00 0.417D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=2.62D-07 DE=-5.09D-10 OVMax= 1.03D-06 SCF Done: E(RB97D) = -4630.00792870 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0026 KE= 4.617953946168D+03 PE=-2.979927762502D+04 EE= 1.111802790065D+04 Leave Link 502 at Fri Feb 5 07:25:23 2016, MaxMem= 2147483648 cpu: 8343.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 07:25:25 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 07:25:25 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 07:28:03 2016, MaxMem= 2147483648 cpu: 1254.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 9.31674313D-02 9.62688802D-02 3.81690031D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000771080 -0.000650786 0.000581152 2 15 0.000309351 -0.000331196 0.000084082 3 6 -0.000470685 -0.000509225 -0.000183897 4 6 -0.001717339 0.000143267 0.000131463 5 6 0.000331031 0.000193689 -0.000553775 6 1 0.000058613 0.000418796 -0.000558877 7 6 0.000180624 -0.000093728 -0.000135807 8 6 0.000456122 0.000275606 0.000089689 9 1 0.000061417 -0.000026697 -0.000070660 10 6 0.000663722 0.000428088 -0.000048107 11 6 0.000287077 0.000334734 -0.000066118 12 1 0.000175214 0.000257766 0.000050622 13 6 -0.000553683 0.000666936 -0.000034547 14 1 0.000128498 0.001155284 -0.000782685 15 1 0.000007527 0.000046433 0.000022986 16 1 -0.000053698 -0.000012426 -0.000129875 17 6 -0.000757898 -0.000327354 0.000346781 18 1 -0.000158458 -0.000164399 0.000405907 19 1 -0.000001886 -0.000091392 0.000029070 20 1 -0.000587761 0.000637188 -0.000394720 21 6 0.000147316 -0.000065766 -0.000124521 22 1 -0.000120631 -0.000014951 0.000159900 23 6 -0.000898366 0.000425443 0.000970064 24 1 -0.000345525 -0.000149116 0.000295593 25 1 -0.001092346 0.000561223 0.000849702 26 1 -0.000149747 0.000053552 -0.000013396 27 6 0.000000156 -0.000149888 0.000054161 28 1 0.000017353 -0.000037629 -0.000099985 29 1 -0.000131660 0.000149542 -0.000022562 30 1 0.000263644 0.000141195 0.000291774 31 6 0.001016945 -0.000499774 0.000949276 32 6 -0.000157778 -0.000101522 0.000338642 33 6 0.000155082 0.000309667 -0.000124161 34 1 -0.000048309 0.000004595 -0.000041562 35 6 -0.000101787 0.000220287 0.000149926 36 6 -0.000134818 -0.000307086 -0.000331708 37 1 0.000026786 0.000107990 0.000070970 38 6 0.000049406 0.000095803 -0.000420078 39 6 -0.000457972 -0.000912781 -0.000390174 40 1 0.000006632 -0.000587070 0.000165839 41 6 -0.000148327 -0.000040139 -0.000109745 42 1 -0.000049652 -0.000275299 -0.001247229 43 1 -0.000084041 -0.000014295 0.000025233 44 1 -0.000033342 0.000113521 -0.000121258 45 6 -0.000021579 -0.000179642 -0.000159027 46 1 -0.000002042 0.000041957 0.000046133 47 1 -0.000077052 0.000034630 0.000032925 48 1 0.000032288 -0.000082353 -0.000043073 49 6 -0.000179202 0.000050398 -0.000069145 50 1 -0.000389776 -0.001250994 0.000678946 51 6 0.000045482 0.000125184 0.000143370 52 1 -0.000054069 -0.000007978 0.000052719 53 1 0.000079326 -0.000073292 0.000044865 54 1 -0.000058947 0.000125331 -0.000073481 55 6 -0.000175938 -0.000171133 0.000232924 56 1 0.000110323 -0.000170042 -0.000216824 57 1 0.000009702 -0.000042875 0.000046830 58 1 -0.000699324 -0.000228015 -0.000331773 59 6 -0.000485372 0.000618070 -0.000272827 60 6 -0.000181417 0.000203717 0.000204049 61 6 0.000099638 0.000188945 0.000127183 62 1 -0.000009649 0.000018949 -0.000178317 63 6 -0.000195844 -0.000072591 0.000016765 64 6 -0.000152967 -0.000166744 -0.000063617 65 1 -0.000013192 0.000084485 0.000109873 66 6 0.000309403 -0.000010252 -0.000134803 67 6 0.000120181 -0.000129770 -0.000331670 68 1 -0.000896990 -0.000530000 -0.000477590 69 6 0.000091563 0.000211535 -0.000375461 70 1 -0.000135019 0.000004606 -0.000431730 71 1 0.000019741 0.000059723 -0.000038819 72 1 -0.000000252 0.000029856 -0.000034869 73 6 0.000048991 -0.000118751 0.000183082 74 1 -0.000097192 -0.000090689 0.000003367 75 1 0.000006874 0.000047845 -0.000017103 76 1 0.000060879 -0.000060606 -0.000028418 77 6 0.000504382 0.001389384 0.000627444 78 1 -0.000182486 0.000143159 -0.000317895 79 6 0.000233536 0.000101711 0.000112543 80 1 -0.000196549 0.000082146 0.000043245 81 1 0.001900603 -0.000436042 0.000570767 82 1 -0.000071779 -0.000081982 -0.000038501 83 6 0.000621313 -0.000329428 0.000362170 84 1 0.000033193 -0.000160165 -0.000010806 85 1 -0.000176101 -0.000253892 0.000181266 86 1 -0.000093379 -0.000023855 0.000098671 87 6 0.000410159 -0.000348971 0.001080779 88 6 0.000624449 0.000346374 -0.000231034 89 6 0.000325001 0.000050088 -0.000173951 90 1 -0.000090688 0.000100349 -0.000195836 91 6 0.000004736 0.000032669 0.000211407 92 6 -0.000071477 -0.000042345 0.000021814 93 1 -0.000027739 -0.000101722 0.000263420 94 6 0.000505311 -0.000073386 -0.000037123 95 6 0.000179981 0.000156159 -0.000657848 96 1 0.001158231 -0.000542676 -0.000986244 97 6 -0.000025915 0.000196084 0.000380710 98 1 0.000027177 0.000299323 0.000932896 99 1 0.000200042 -0.000115044 -0.000092137 100 1 -0.000041608 0.000129190 0.000117682 101 6 0.000015525 0.000193352 0.000273859 102 1 -0.000070222 0.000148604 -0.000059570 103 1 -0.000004057 -0.000017018 0.000025361 104 1 -0.000056614 -0.000035922 -0.000009030 105 6 0.000626302 -0.000093578 -0.000178904 106 1 0.000469217 -0.000409830 -0.000538170 107 6 0.000062099 -0.000014647 0.000259761 108 1 -0.000080194 -0.000137064 0.000168400 109 1 0.000043316 -0.000020291 0.000048423 110 1 -0.000062615 -0.000004688 -0.000014614 111 6 0.000050758 -0.000024154 -0.000275974 112 1 -0.000131131 0.000249429 -0.000002728 113 1 0.000055046 -0.000043363 0.000047908 114 1 0.000084927 0.000000441 -0.000021901 115 32 -0.000780249 -0.000176177 -0.000577654 116 1 0.000004388 0.000059727 0.000054796 117 1 0.000014244 -0.000037640 -0.000099205 118 1 0.000026617 0.000074894 -0.000048214 119 1 -0.000084205 -0.000066789 -0.000017853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900603 RMS 0.000361368 Leave Link 716 at Fri Feb 5 07:28:03 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.027248083 RMS 0.001829722 Search for a local minimum. Step number 16 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18297D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 16 15 DE= 1.08D-03 DEPred=-1.78D-04 R=-6.08D+00 Trust test=-6.08D+00 RLast= 2.31D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -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 -0.87811. Iteration 1 RMS(Cart)= 0.05817641 RMS(Int)= 0.00042788 Iteration 2 RMS(Cart)= 0.00101668 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000107 ITry= 1 IFail=0 DXMaxC= 2.70D-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 3.51766 0.00339 0.00302 0.00000 0.00302 3.52067 R2 3.51358 0.00371 0.00330 0.00000 0.00330 3.51688 R3 4.54730 0.00469 0.01367 0.00000 0.01367 4.56097 R4 3.52342 0.00120 0.00281 0.00000 0.00281 3.52623 R5 3.57368 0.00213 -0.00071 0.00000 -0.00071 3.57298 R6 4.63429 0.00324 0.01266 0.00000 0.01266 4.64695 R7 2.70287 0.00540 0.00384 0.00000 0.00384 2.70671 R8 2.68569 0.00323 0.00072 0.00000 0.00072 2.68642 R9 2.64458 -0.00150 -0.00151 0.00000 -0.00151 2.64307 R10 2.90406 0.00160 -0.00148 0.00000 -0.00148 2.90257 R11 2.05375 0.00044 0.00043 0.00000 0.00043 2.05418 R12 2.63476 -0.00186 -0.00072 0.00000 -0.00072 2.63404 R13 2.62437 -0.00123 -0.00051 0.00000 -0.00051 2.62387 R14 2.05816 -0.00010 -0.00024 0.00000 -0.00024 2.05792 R15 2.05600 -0.00005 -0.00032 0.00000 -0.00032 2.05568 R16 2.65489 0.00035 -0.00017 0.00000 -0.00017 2.65473 R17 2.88647 -0.00123 0.00050 0.00000 0.00050 2.88697 R18 2.07410 0.00001 0.00002 0.00000 0.00002 2.07412 R19 2.91630 0.00035 0.00101 0.00000 0.00101 2.91731 R20 2.91651 -0.00008 -0.00142 0.00000 -0.00142 2.91510 R21 2.06935 -0.00102 -0.00104 0.00000 -0.00104 2.06831 R22 2.07713 0.00000 0.00001 0.00000 0.00001 2.07714 R23 2.07674 -0.00003 -0.00032 0.00000 -0.00032 2.07642 R24 2.07500 0.00020 0.00019 0.00000 0.00019 2.07518 R25 2.07496 -0.00006 -0.00022 0.00000 -0.00022 2.07474 R26 2.07084 -0.00047 0.00078 0.00000 0.00078 2.07162 R27 2.07003 -0.00018 -0.00081 0.00000 -0.00081 2.06922 R28 2.91984 -0.00011 0.00004 0.00000 0.00004 2.91988 R29 2.91450 -0.00009 0.00003 0.00000 0.00003 2.91454 R30 2.06945 -0.00043 -0.00053 0.00000 -0.00053 2.06892 R31 2.07202 -0.00080 0.00009 0.00000 0.00009 2.07210 R32 2.07415 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-0.00077 0.00373 0.00000 0.00373 3.09348 D237 3.09658 -0.00011 -0.00360 0.00000 -0.00360 3.09298 D238 -0.08115 -0.00113 -0.00250 0.00000 -0.00250 -0.08365 D239 -0.02286 -0.00115 -0.00493 0.00000 -0.00493 -0.02779 D240 3.08259 -0.00217 -0.00383 0.00000 -0.00383 3.07876 D241 -3.09840 -0.00001 0.00680 0.00000 0.00680 -3.09160 D242 0.08629 0.00039 0.01533 0.00000 0.01533 0.10162 D243 0.01911 0.00102 0.00814 0.00000 0.00814 0.02725 D244 -3.07939 0.00142 0.01667 0.00000 0.01667 -3.06271 D245 3.14006 0.00008 0.00331 0.00000 0.00331 -3.13981 D246 0.00931 0.00050 -0.00041 0.00000 -0.00041 0.00890 D247 0.03234 0.00110 0.00241 0.00000 0.00241 0.03475 D248 -3.09841 0.00152 -0.00131 0.00000 -0.00131 -3.09972 D249 -0.10108 -0.00002 -0.01931 0.00000 -0.01931 -0.12039 D250 1.95341 0.00059 -0.02211 0.00000 -0.02211 1.93130 D251 -2.15057 0.00041 -0.01861 0.00000 -0.01861 -2.16918 D252 3.00535 -0.00100 -0.01827 0.00000 -0.01827 2.98707 D253 -1.22335 -0.00039 -0.02107 0.00000 -0.02107 -1.24442 D254 0.95585 -0.00057 -0.01757 0.00000 -0.01757 0.93828 D255 0.00822 0.00031 0.00247 0.00000 0.00247 0.01069 D256 -3.14102 -0.00022 0.00111 0.00000 0.00111 -3.13991 D257 -3.12245 0.00073 -0.00128 0.00000 -0.00128 -3.12373 D258 0.01149 0.00020 -0.00264 0.00000 -0.00264 0.00885 D259 3.11938 -0.00058 -0.00530 0.00000 -0.00530 3.11408 D260 -0.01204 -0.00042 0.00096 0.00000 0.00096 -0.01107 D261 -0.01457 -0.00005 -0.00394 0.00000 -0.00394 -0.01851 D262 3.13719 0.00011 0.00232 0.00000 0.00232 3.13951 D263 -0.00181 -0.00026 -0.00630 0.00000 -0.00630 -0.00810 D264 3.10068 -0.00054 -0.01408 0.00000 -0.01408 3.08660 D265 -3.13330 -0.00010 -0.00007 0.00000 -0.00007 -3.13337 D266 -0.03081 -0.00038 -0.00785 0.00000 -0.00785 -0.03866 D267 -0.09880 -0.00018 -0.00930 0.00000 -0.00930 -0.10809 D268 1.94934 -0.00052 -0.01009 0.00000 -0.01009 1.93925 D269 -2.18312 -0.00033 -0.00631 0.00000 -0.00631 -2.18944 D270 3.08465 0.00018 -0.00097 0.00000 -0.00097 3.08368 D271 -1.15039 -0.00015 -0.00177 0.00000 -0.00177 -1.15216 D272 1.00033 0.00003 0.00201 0.00000 0.00201 1.00234 D273 -1.03058 -0.00046 -0.00961 0.00000 -0.00961 -1.04018 D274 -3.12389 -0.00017 -0.01026 0.00000 -0.01026 -3.13416 D275 1.07441 -0.00007 -0.00908 0.00000 -0.00908 1.06533 D276 1.02454 -0.00036 -0.01306 0.00000 -0.01306 1.01149 D277 -1.06878 -0.00008 -0.01371 0.00000 -0.01371 -1.08249 D278 3.12953 0.00003 -0.01252 0.00000 -0.01252 3.11701 D279 3.06228 -0.00043 -0.01447 0.00000 -0.01447 3.04782 D280 0.96897 -0.00015 -0.01512 0.00000 -0.01512 0.95384 D281 -1.11591 -0.00004 -0.01393 0.00000 -0.01394 -1.12985 D282 -1.16524 -0.00092 -0.00323 0.00000 -0.00323 -1.16847 D283 3.03302 -0.00091 -0.00283 0.00000 -0.00283 3.03019 D284 0.93997 -0.00095 -0.00249 0.00000 -0.00249 0.93748 D285 3.06505 0.00031 -0.00190 0.00000 -0.00190 3.06315 D286 0.98012 0.00031 -0.00150 0.00000 -0.00150 0.97862 D287 -1.11292 0.00028 -0.00117 0.00000 -0.00117 -1.11409 D288 1.02446 0.00066 -0.00053 0.00000 -0.00053 1.02394 D289 -1.06047 0.00067 -0.00013 0.00000 -0.00013 -1.06059 D290 3.12968 0.00063 0.00021 0.00000 0.00021 3.12988 D291 -1.03042 0.00030 0.00696 0.00000 0.00696 -1.02346 D292 -3.11979 0.00025 0.00556 0.00000 0.00556 -3.11424 D293 1.08001 0.00021 0.00521 0.00000 0.00521 1.08522 D294 1.04522 0.00006 0.00456 0.00000 0.00456 1.04978 D295 -1.04415 0.00001 0.00316 0.00000 0.00316 -1.04099 D296 -3.12754 -0.00004 0.00282 0.00000 0.00282 -3.12472 D297 3.07898 -0.00011 0.00223 0.00000 0.00223 3.08121 D298 0.98960 -0.00016 0.00083 0.00000 0.00083 0.99043 D299 -1.09378 -0.00020 0.00048 0.00000 0.00048 -1.09330 D300 -1.12861 0.00027 0.00857 0.00000 0.00857 -1.12003 D301 3.07252 0.00033 0.00906 0.00000 0.00906 3.08158 D302 0.98423 0.00033 0.00960 0.00000 0.00960 0.99383 D303 3.05595 -0.00017 0.00995 0.00000 0.00995 3.06590 D304 0.97389 -0.00010 0.01044 0.00000 0.01044 0.98433 D305 -1.11440 -0.00011 0.01098 0.00000 0.01098 -1.10343 D306 1.03544 -0.00027 0.00867 0.00000 0.00867 1.04410 D307 -1.04662 -0.00020 0.00916 0.00000 0.00916 -1.03747 D308 -3.13491 -0.00021 0.00969 0.00000 0.00969 -3.12522 Item Value Threshold Converged? Maximum Force 0.027248 0.000015 NO RMS Force 0.001830 0.000010 NO Maximum Displacement 0.269577 0.000060 NO RMS Displacement 0.058336 0.000040 NO Predicted change in Energy=-6.797328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 07:28:07 2016, MaxMem= 2147483648 cpu: 30.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 9.64D-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 -2.155233 -0.207334 0.966359 2 15 0 1.495042 -0.245134 -0.505115 3 6 0 -2.539845 -1.222170 -0.547964 4 6 0 -3.089316 -2.519776 -0.291321 5 6 0 -3.622104 -3.256213 -1.354348 6 1 0 -4.056057 -4.234592 -1.164392 7 6 0 -3.612477 -2.759307 -2.656608 8 6 0 -3.011377 -1.534246 -2.913137 9 1 0 -2.972279 -1.163824 -3.935198 10 6 0 -2.445390 -0.757839 -1.888260 11 6 0 -3.150277 -3.139626 1.112706 12 1 0 -2.319409 -2.729651 1.701139 13 6 0 -4.458437 -2.758122 1.838251 14 1 0 -4.512774 -1.678403 2.009100 15 1 0 -4.513508 -3.264320 2.812373 16 1 0 -5.325316 -3.067096 1.237911 17 6 0 -2.991889 -4.674043 1.122763 18 1 0 -3.886778 -5.174767 0.729872 19 1 0 -2.854675 -5.014559 2.157468 20 1 0 -2.129725 -5.003236 0.531087 21 6 0 -1.736367 0.525866 -2.316409 22 1 0 -1.225796 0.943122 -1.442221 23 6 0 -0.671747 0.231103 -3.396750 24 1 0 0.074243 -0.484977 -3.037074 25 1 0 -0.159437 1.161807 -3.668164 26 1 0 -1.136681 -0.165932 -4.308197 27 6 0 -2.713952 1.582304 -2.870463 28 1 0 -3.227492 1.190138 -3.759657 29 1 0 -2.158198 2.480821 -3.167900 30 1 0 -3.465605 1.871833 -2.134673 31 6 0 -2.815066 1.507423 0.670154 32 6 0 -2.054551 2.685262 0.943843 33 6 0 -2.592897 3.939983 0.624330 34 1 0 -2.001180 4.833445 0.802836 35 6 0 -3.883620 4.068143 0.117816 36 6 0 -4.667926 2.929454 -0.028360 37 1 0 -5.697654 3.025155 -0.367135 38 6 0 -4.169847 1.649319 0.250531 39 6 0 -0.743053 2.646179 1.704560 40 1 0 -0.143503 1.798503 1.278410 41 6 0 0.166490 3.875745 1.581988 42 1 0 0.300012 4.180038 0.541180 43 1 0 1.151379 3.639785 1.998567 44 1 0 -0.253861 4.718887 2.147839 45 6 0 -1.009768 2.345823 3.196034 46 1 0 -1.569622 3.185328 3.630154 47 1 0 -0.063330 2.232534 3.740313 48 1 0 -1.603583 1.433706 3.329702 49 6 0 -5.166109 0.493755 0.156188 50 1 0 -4.645440 -0.444711 0.333840 51 6 0 -6.224311 0.636661 1.270574 52 1 0 -5.746065 0.681444 2.257651 53 1 0 -6.910108 -0.221665 1.252014 54 1 0 -6.813326 1.553663 1.133829 55 6 0 -5.831537 0.365471 -1.226415 56 1 0 -6.405763 1.265977 -1.483004 57 1 0 -6.524047 -0.486871 -1.222922 58 1 0 -5.080988 0.195444 -2.005034 59 6 0 2.727566 -1.641372 -0.389527 60 6 0 4.005821 -1.477963 -0.987761 61 6 0 4.973181 -2.479340 -0.813915 62 1 0 5.960951 -2.334087 -1.248503 63 6 0 4.692260 -3.647593 -0.114292 64 6 0 3.396354 -3.863763 0.357234 65 1 0 3.156961 -4.811114 0.833477 66 6 0 2.399262 -2.892853 0.205927 67 6 0 4.367726 -0.307500 -1.904116 68 1 0 3.487937 0.330226 -2.015886 69 6 0 5.510580 0.563501 -1.352289 70 1 0 5.234127 1.022600 -0.398323 71 1 0 5.750821 1.364520 -2.064804 72 1 0 6.416979 -0.039195 -1.201282 73 6 0 4.708664 -0.821822 -3.319431 74 1 0 5.614860 -1.441783 -3.309499 75 1 0 4.885234 0.028614 -3.992568 76 1 0 3.886014 -1.425305 -3.724254 77 6 0 0.955038 -3.261186 0.519405 78 1 0 0.457375 -2.365438 0.964295 79 6 0 0.220923 -3.578917 -0.797593 80 1 0 0.290126 -2.743752 -1.503400 81 1 0 -0.838935 -3.785083 -0.622765 82 1 0 0.685588 -4.461293 -1.259135 83 6 0 0.757051 -4.380931 1.550424 84 1 0 1.086543 -5.347439 1.146205 85 1 0 -0.307078 -4.470642 1.795666 86 1 0 1.318688 -4.179604 2.471212 87 6 0 2.485511 1.238518 0.121494 88 6 0 2.447601 2.411891 -0.688537 89 6 0 3.106544 3.571995 -0.265196 90 1 0 3.066978 4.459776 -0.893608 91 6 0 3.812886 3.606070 0.932453 92 6 0 3.873430 2.458368 1.715666 93 1 0 4.446489 2.473290 2.640616 94 6 0 3.230934 1.267501 1.339740 95 6 0 1.749277 2.465556 -2.045066 96 1 0 1.430325 1.448252 -2.289021 97 6 0 0.487323 3.345957 -2.003667 98 1 0 -0.239805 2.973426 -1.273358 99 1 0 0.002440 3.360003 -2.988878 100 1 0 0.744321 4.380826 -1.736989 101 6 0 2.699965 2.924864 -3.168317 102 1 0 3.004309 3.972111 -3.037611 103 1 0 2.193391 2.840568 -4.139525 104 1 0 3.605783 2.306515 -3.192471 105 6 0 3.451186 0.070519 2.266386 106 1 0 2.860109 -0.773772 1.907544 107 6 0 4.927733 -0.379475 2.243544 108 1 0 5.240330 -0.650703 1.231844 109 1 0 5.058661 -1.255757 2.892606 110 1 0 5.581368 0.423291 2.611864 111 6 0 3.013584 0.363347 3.715968 112 1 0 3.625454 1.156777 4.165638 113 1 0 3.133035 -0.541544 4.327207 114 1 0 1.960898 0.669271 3.756772 115 32 0 0.179548 -0.293057 1.571940 116 1 0 4.319393 4.516444 1.249690 117 1 0 -4.052813 -3.337228 -3.467805 118 1 0 -4.283890 5.051434 -0.123134 119 1 0 5.460749 -4.405511 0.028288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760156 0.0494556 0.0413977 Leave Link 202 at Fri Feb 5 07:28:07 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9409.9214489272 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3438497623 Hartrees. Nuclear repulsion after empirical dispersion term = 9409.5775991649 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 07:28:07 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.71D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5788120047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 07:34:30 2016, MaxMem= 2147483648 cpu: 3048.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 07:34:31 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000476 -0.000020 -0.000255 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003363 0.000202 0.001906 Ang= 0.44 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.22D-01 Max alpha theta= 1.307 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Feb 5 07:34:45 2016, MaxMem= 2147483648 cpu: 115.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911922523 DIIS: error= 8.48D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911922523 IErMin= 1 ErrMin= 8.48D-06 ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-07 BMatP= 7.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 394.055 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=8.84D-04 OVMax= 5.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -4630.00903191255 Delta-E= 0.000087312679 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00903191255 IErMin= 1 ErrMin= 8.34D-06 ErrMax= 8.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 5.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=8.84D-04 DE= 8.73D-05 OVMax= 6.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.49D-06 CP: 1.00D+00 E= -4630.00903265287 Delta-E= -0.000000740314 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00903265287 IErMin= 2 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 5.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00 0.749D+00 Coeff: 0.251D+00 0.749D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=9.15D-05 DE=-7.40D-07 OVMax= 4.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.01D+00 E= -4630.00903250098 Delta-E= 0.000000151887 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00903265287 IErMin= 2 ErrMin= 4.26D-06 ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01 0.573D+00 0.404D+00 Coeff: 0.227D-01 0.573D+00 0.404D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=6.67D-05 DE= 1.52D-07 OVMax= 2.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.03D+00 5.33D-01 E= -4630.00903280442 Delta-E= -0.000000303437 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00903280442 IErMin= 4 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-02 0.360D+00 0.300D+00 0.348D+00 Coeff: -0.800D-02 0.360D+00 0.300D+00 0.348D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.07D-05 DE=-3.03D-07 OVMax= 7.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.36D-08 CP: 1.00D+00 1.03D+00 5.64D-01 5.50D-01 E= -4630.00903284850 Delta-E= -0.000000044080 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00903284850 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.191D+00 0.162D+00 0.245D+00 0.409D+00 Coeff: -0.707D-02 0.191D+00 0.162D+00 0.245D+00 0.409D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=7.38D-06 DE=-4.41D-08 OVMax= 2.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.03D+00 5.42D-01 5.86D-01 7.32D-01 E= -4630.00903285207 Delta-E= -0.000000003572 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00903285207 IErMin= 6 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.850D-01 0.711D-01 0.126D+00 0.301D+00 0.421D+00 Coeff: -0.395D-02 0.850D-01 0.711D-01 0.126D+00 0.301D+00 0.421D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.55D-06 DE=-3.57D-09 OVMax= 7.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.03D+00 5.42D-01 5.78D-01 7.80D-01 CP: 7.17D-01 E= -4630.00903285227 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00903285227 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-11 BMatP= 5.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.308D-01 0.253D-01 0.515D-01 0.149D+00 0.309D+00 Coeff-Com: 0.435D+00 Coeff: -0.166D-02 0.308D-01 0.253D-01 0.515D-01 0.149D+00 0.309D+00 Coeff: 0.435D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=9.04D-07 DE=-1.98D-10 OVMax= 4.07D-06 SCF Done: E(RB97D) = -4630.00903285 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0026 KE= 4.617926652064D+03 PE=-2.975178274015D+04 EE= 1.109426945607D+04 Leave Link 502 at Fri Feb 5 07:46:37 2016, MaxMem= 2147483648 cpu: 5660.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 07:46:40 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 07:46:40 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 07:49:16 2016, MaxMem= 2147483648 cpu: 1246.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 7.52193869D-02 1.16162007D-01 3.78842267D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000472436 0.000127759 0.000283049 2 15 -0.000168869 0.000503312 0.000119605 3 6 -0.000189026 0.000160036 0.000027361 4 6 0.000148373 -0.000301087 -0.000106325 5 6 -0.000099839 0.000017666 0.000061018 6 1 -0.000011588 -0.000015295 0.000047925 7 6 -0.000029771 0.000007085 0.000011193 8 6 0.000061460 0.000015232 -0.000012297 9 1 0.000005455 -0.000020767 0.000022554 10 6 0.000059912 -0.000015328 0.000026813 11 6 -0.000024773 0.000015086 -0.000076690 12 1 -0.000058910 -0.000062208 0.000006989 13 6 0.000238039 0.000095121 0.000030640 14 1 -0.000033207 0.000009871 -0.000164557 15 1 0.000036892 -0.000015932 0.000009060 16 1 -0.000049470 -0.000033192 0.000009808 17 6 -0.000181961 0.000132776 0.000129101 18 1 -0.000011423 0.000016404 -0.000041616 19 1 -0.000038597 0.000025646 -0.000020187 20 1 -0.000307343 0.000131827 -0.000121957 21 6 -0.000022165 -0.000022134 0.000070379 22 1 0.000009801 0.000014495 -0.000101063 23 6 -0.000016208 0.000052715 0.000088297 24 1 0.000007118 0.000032768 -0.000065751 25 1 -0.000135146 0.000127377 0.000072405 26 1 -0.000027754 0.000010166 -0.000009150 27 6 0.000018918 0.000047836 -0.000054198 28 1 -0.000010348 0.000003708 0.000007871 29 1 0.000008305 0.000002989 0.000009098 30 1 -0.000052864 -0.000026645 -0.000061582 31 6 -0.000157821 0.000163852 0.000159176 32 6 0.000147295 -0.000206358 -0.000056457 33 6 -0.000071655 0.000037797 0.000025055 34 1 0.000067934 0.000001109 -0.000026832 35 6 0.000056263 0.000029237 0.000063902 36 6 0.000052507 -0.000010901 -0.000073799 37 1 -0.000081671 0.000081407 0.000046510 38 6 -0.000026325 0.000314111 0.000109198 39 6 0.000390594 0.000106621 0.000121566 40 1 -0.000205094 -0.000057300 -0.000040218 41 6 -0.000281334 -0.000016533 -0.000059935 42 1 0.000019357 -0.000035599 -0.000115120 43 1 -0.000002840 0.000010349 -0.000059290 44 1 0.000014982 -0.000057069 0.000029463 45 6 0.000011892 0.000005411 0.000039285 46 1 -0.000003252 0.000004515 -0.000056396 47 1 0.000010773 -0.000008829 -0.000032831 48 1 -0.000025732 0.000026601 0.000050710 49 6 -0.000108843 -0.000426513 -0.000167593 50 1 0.000143231 0.000001153 -0.000200141 51 6 0.000033697 0.000155297 0.000266869 52 1 -0.000003542 -0.000023531 -0.000056829 53 1 -0.000020614 -0.000008379 0.000038740 54 1 -0.000064637 0.000047107 -0.000086853 55 6 0.000195171 -0.000032986 0.000250641 56 1 0.000017544 -0.000180064 -0.000123779 57 1 -0.000001603 0.000046142 0.000023174 58 1 -0.000113781 0.000035798 -0.000118717 59 6 0.000313541 -0.000427164 0.000243163 60 6 0.000021838 0.000144903 0.000006959 61 6 -0.000052911 -0.000039876 -0.000110019 62 1 0.000000774 0.000004306 0.000067209 63 6 0.000023561 0.000001791 0.000021125 64 6 0.000151364 0.000143605 0.000163411 65 1 -0.000033741 -0.000069048 -0.000052084 66 6 -0.000262929 0.000058379 -0.000026340 67 6 -0.000052855 -0.000095750 -0.000272842 68 1 -0.000057696 -0.000160790 -0.000075157 69 6 -0.000085438 0.000096717 0.000101355 70 1 -0.000080904 -0.000001998 -0.000110090 71 1 -0.000021480 -0.000043132 -0.000011897 72 1 0.000043331 -0.000032247 0.000041867 73 6 -0.000075409 0.000082314 -0.000017336 74 1 0.000023672 0.000030582 -0.000028008 75 1 0.000014532 -0.000012790 0.000042065 76 1 -0.000012212 0.000002697 -0.000004546 77 6 0.000016567 0.000151010 -0.000590104 78 1 -0.000102553 0.000293769 0.000460657 79 6 -0.000230992 -0.000020465 0.000140829 80 1 0.000202825 -0.000134426 -0.000065416 81 1 -0.000003652 -0.000123855 0.000086115 82 1 0.000011573 0.000019039 0.000041976 83 6 0.000115293 -0.000163923 -0.000037305 84 1 -0.000037236 0.000024099 0.000013946 85 1 0.000259478 -0.000101579 -0.000047756 86 1 0.000029048 -0.000048885 0.000001202 87 6 0.000111016 -0.000139855 -0.000099496 88 6 -0.000058076 0.000082677 0.000191483 89 6 -0.000045565 -0.000067481 -0.000070778 90 1 0.000009353 -0.000017808 0.000056411 91 6 -0.000024525 0.000000250 0.000021217 92 6 0.000147969 -0.000018253 0.000058868 93 1 0.000011814 0.000030978 -0.000022333 94 6 -0.000130731 0.000159192 -0.000018313 95 6 -0.000119917 0.000076795 -0.000176168 96 1 0.000073058 -0.000201903 -0.000047229 97 6 0.000149591 -0.000133189 0.000171959 98 1 -0.000006309 0.000042093 0.000054596 99 1 0.000018245 -0.000014940 -0.000079858 100 1 0.000013579 -0.000012134 -0.000003914 101 6 0.000050813 0.000027483 -0.000031341 102 1 -0.000002530 -0.000019043 -0.000056934 103 1 0.000018143 -0.000001909 0.000057442 104 1 0.000017629 0.000005600 0.000017750 105 6 0.000068228 -0.000057283 0.000149120 106 1 0.000191972 0.000049059 0.000021970 107 6 -0.000067415 -0.000075017 -0.000194070 108 1 0.000033535 0.000048066 0.000063069 109 1 -0.000024926 0.000006141 -0.000000251 110 1 0.000030780 0.000018766 -0.000006084 111 6 -0.000022588 -0.000079783 -0.000077191 112 1 0.000075996 -0.000034410 0.000043077 113 1 -0.000070637 0.000020855 -0.000034928 114 1 0.000057979 0.000010741 -0.000053827 115 32 -0.000238970 -0.000282339 -0.000038980 116 1 0.000010634 -0.000004638 -0.000002668 117 1 0.000011437 0.000003196 0.000012433 118 1 -0.000032073 -0.000014170 -0.000032235 119 1 0.000035161 -0.000024755 -0.000003068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590104 RMS 0.000116199 Leave Link 716 at Fri Feb 5 07:49:16 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.002030753 RMS 0.000232614 Search for a local minimum. Step number 17 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23261D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 16 15 17 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00233 0.00237 0.00238 0.00251 0.00262 Eigenvalues --- 0.00307 0.00315 0.00319 0.00374 0.00394 Eigenvalues --- 0.00397 0.00424 0.00467 0.00548 0.00756 Eigenvalues --- 0.00928 0.01093 0.01202 0.01214 0.01229 Eigenvalues --- 0.01270 0.01293 0.01308 0.01340 0.01379 Eigenvalues --- 0.01415 0.01690 0.01760 0.01780 0.01877 Eigenvalues --- 0.01920 0.01979 0.01993 0.02059 0.02108 Eigenvalues --- 0.02119 0.02129 0.02131 0.02134 0.02140 Eigenvalues --- 0.02148 0.02158 0.02169 0.02174 0.02175 Eigenvalues --- 0.02185 0.02200 0.02205 0.02210 0.02224 Eigenvalues --- 0.02243 0.03357 0.03376 0.03452 0.03603 Eigenvalues --- 0.03648 0.03670 0.03763 0.03919 0.04156 Eigenvalues --- 0.04736 0.04774 0.04836 0.04853 0.04866 Eigenvalues --- 0.04893 0.04963 0.05002 0.05026 0.05252 Eigenvalues --- 0.05258 0.05363 0.05369 0.05375 0.05385 Eigenvalues --- 0.05386 0.05389 0.05391 0.05393 0.05406 Eigenvalues --- 0.05436 0.05438 0.05444 0.05452 0.05459 Eigenvalues --- 0.05479 0.05485 0.05505 0.05528 0.05547 Eigenvalues --- 0.05560 0.05564 0.05568 0.05570 0.05583 Eigenvalues --- 0.05588 0.05592 0.05597 0.05606 0.05611 Eigenvalues --- 0.05614 0.05622 0.05642 0.05645 0.05657 Eigenvalues --- 0.05676 0.05702 0.05720 0.06057 0.06758 Eigenvalues --- 0.08080 0.08651 0.10155 0.11829 0.12936 Eigenvalues --- 0.13522 0.15397 0.15840 0.15953 0.15983 Eigenvalues --- 0.15985 0.15994 0.15996 0.15996 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 --- 0.16000 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 0.16004 Eigenvalues --- 0.16007 0.16009 0.16021 0.16032 0.16057 Eigenvalues --- 0.16163 0.16357 0.16464 0.16669 0.16705 Eigenvalues --- 0.16839 0.17021 0.17743 0.18116 0.18153 Eigenvalues --- 0.18295 0.18382 0.18532 0.18561 0.18761 Eigenvalues --- 0.18881 0.19095 0.20513 0.21314 0.21781 Eigenvalues --- 0.21946 0.22031 0.22069 0.22084 0.22149 Eigenvalues --- 0.22442 0.23243 0.23355 0.23400 0.23423 Eigenvalues --- 0.23889 0.24207 0.24343 0.24574 0.24717 Eigenvalues --- 0.24735 0.24823 0.24857 0.24881 0.24932 Eigenvalues --- 0.24946 0.24971 0.27458 0.28054 0.28091 Eigenvalues --- 0.28185 0.28200 0.28216 0.28221 0.28284 Eigenvalues --- 0.28303 0.28344 0.28368 0.28458 0.28520 Eigenvalues --- 0.28561 0.28648 0.28747 0.28911 0.29009 Eigenvalues --- 0.29250 0.29304 0.29425 0.29510 0.29645 Eigenvalues --- 0.30121 0.30860 0.31384 0.31573 0.33328 Eigenvalues --- 0.33779 0.33804 0.33819 0.33828 0.33840 Eigenvalues --- 0.33844 0.33850 0.33862 0.33866 0.33870 Eigenvalues --- 0.33872 0.33876 0.33878 0.33887 0.33899 Eigenvalues --- 0.33904 0.33908 0.33918 0.33926 0.33936 Eigenvalues --- 0.33940 0.33945 0.33947 0.33950 0.33959 Eigenvalues --- 0.33973 0.33980 0.33981 0.33987 0.33994 Eigenvalues --- 0.33997 0.34009 0.34030 0.34045 0.34061 Eigenvalues --- 0.34077 0.34127 0.34162 0.34174 0.34178 Eigenvalues --- 0.34201 0.34250 0.34285 0.34297 0.34309 Eigenvalues --- 0.34347 0.34365 0.34373 0.34479 0.34605 Eigenvalues --- 0.34655 0.34775 0.34955 0.34986 0.34993 Eigenvalues --- 0.35005 0.35027 0.35045 0.35078 0.35101 Eigenvalues --- 0.35114 0.35145 0.35251 0.35255 0.35391 Eigenvalues --- 0.36160 0.38364 0.39045 0.39487 0.39725 Eigenvalues --- 0.39980 0.40241 0.41218 0.42771 0.43075 Eigenvalues --- 0.43098 0.43240 0.44043 0.45355 0.45360 Eigenvalues --- 0.45419 0.45448 0.45464 0.45546 0.45685 Eigenvalues --- 0.46768 0.46896 0.47021 0.47087 0.47963 Eigenvalues --- 0.53127 0.56903 0.74062 0.97816 1.79925 Eigenvalues --- 2.63961 RFO step: Lambda=-5.59186586D-04 EMin= 9.52531207D-04 Quartic linear search produced a step of 0.01576. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.06053465 RMS(Int)= 0.00077470 Iteration 2 RMS(Cart)= 0.00156238 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000993 ITry= 1 IFail=0 DXMaxC= 3.60D-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 3.52067 0.00021 -0.00001 -0.00198 -0.00199 3.51869 R2 3.51688 0.00002 -0.00001 0.00066 0.00065 3.51753 R3 4.56097 0.00024 -0.00003 -0.01202 -0.01205 4.54892 R4 3.52623 -0.00023 -0.00001 -0.00463 -0.00464 3.52159 R5 3.57298 0.00053 0.00000 0.00060 0.00060 3.57358 R6 4.64695 0.00028 -0.00003 -0.01268 -0.01271 4.63424 R7 2.70671 0.00035 -0.00001 -0.00060 -0.00060 2.70611 R8 2.68642 0.00004 0.00000 -0.00074 -0.00074 2.68568 R9 2.64307 0.00017 0.00000 0.00138 0.00138 2.64445 R10 2.90257 0.00036 0.00000 0.00211 0.00212 2.90469 R11 2.05418 -0.00002 0.00000 0.00087 0.00086 2.05504 R12 2.63404 -0.00010 0.00000 0.00068 0.00068 2.63472 R13 2.62387 -0.00013 0.00000 0.00057 0.00056 2.62443 R14 2.05792 0.00001 0.00000 0.00077 0.00077 2.05869 R15 2.05568 0.00003 0.00000 0.00062 0.00062 2.05630 R16 2.65473 -0.00004 0.00000 0.00132 0.00131 2.65604 R17 2.88697 -0.00032 0.00000 -0.00002 -0.00003 2.88694 R18 2.07412 -0.00003 0.00000 -0.00007 -0.00007 2.07405 R19 2.91731 -0.00012 0.00000 -0.00058 -0.00058 2.91673 R20 2.91510 0.00025 0.00000 0.00108 0.00108 2.91618 R21 2.06831 0.00002 0.00000 0.00095 0.00096 2.06927 R22 2.07714 -0.00002 0.00000 0.00033 0.00033 2.07747 R23 2.07642 0.00004 0.00000 0.00081 0.00081 2.07723 R24 2.07518 0.00000 0.00000 0.00053 0.00053 2.07571 R25 2.07474 0.00002 0.00000 0.00047 0.00047 2.07520 R26 2.07162 -0.00027 0.00000 -0.00108 -0.00108 2.07054 R27 2.06922 0.00008 0.00000 0.00200 0.00201 2.07123 R28 2.91988 -0.00001 0.00000 0.00032 0.00032 2.92020 R29 2.91454 -0.00003 0.00000 0.00050 0.00050 2.91503 R30 2.06892 0.00005 0.00000 0.00091 0.00091 2.06983 R31 2.07210 -0.00015 0.00000 0.00001 0.00001 2.07211 R32 2.07400 0.00001 0.00000 0.00039 0.00039 2.07439 R33 2.07714 0.00001 0.00000 0.00075 0.00075 2.07789 R34 2.07411 0.00000 0.00000 0.00061 0.00061 2.07472 R35 2.06162 0.00008 0.00000 0.00159 0.00159 2.06321 R36 2.69946 0.00023 0.00000 0.00384 0.00385 2.70331 R37 2.69354 -0.00005 0.00000 0.00155 0.00156 2.69510 R38 2.64982 -0.00004 0.00000 0.00191 0.00191 2.65173 R39 2.86606 0.00000 0.00000 0.00087 0.00087 2.86694 R40 2.05300 0.00004 0.00000 0.00050 0.00050 2.05350 R41 2.63137 -0.00001 0.00000 0.00011 0.00011 2.63148 R42 2.62741 0.00000 0.00000 0.00095 0.00095 2.62836 R43 2.05723 0.00002 0.00000 0.00085 0.00085 2.05808 R44 2.05648 0.00008 0.00000 0.00124 0.00124 2.05772 R45 2.64872 -0.00007 0.00000 0.00037 0.00037 2.64909 R46 2.88873 -0.00035 -0.00001 -0.00385 -0.00385 2.88487 R47 2.12089 -0.00017 0.00000 -0.00043 -0.00043 2.12046 R48 2.89944 -0.00009 0.00000 -0.00026 -0.00026 2.89917 R49 2.91891 0.00000 0.00000 -0.00155 -0.00155 2.91736 R50 2.06465 -0.00010 0.00000 -0.00027 -0.00027 2.06438 R51 2.06942 0.00002 0.00000 0.00064 0.00064 2.07006 R52 2.07678 0.00002 0.00000 -0.00002 -0.00002 2.07676 R53 2.07583 0.00002 0.00000 0.00048 0.00048 2.07631 R54 2.07424 0.00002 0.00000 0.00058 0.00058 2.07482 R55 2.07220 0.00003 0.00000 0.00111 0.00111 2.07331 R56 2.05570 0.00010 0.00000 0.00170 0.00171 2.05741 R57 2.91660 -0.00010 0.00000 -0.00049 -0.00050 2.91610 R58 2.90971 -0.00002 0.00000 -0.00042 -0.00042 2.90929 R59 2.07444 0.00005 0.00000 0.00095 0.00095 2.07539 R60 2.07645 0.00001 0.00000 0.00077 0.00077 2.07722 R61 2.07572 -0.00002 0.00000 0.00049 0.00049 2.07621 R62 2.07568 0.00011 0.00000 0.00165 0.00165 2.07733 R63 2.07532 0.00004 0.00000 0.00063 0.00063 2.07595 R64 2.06878 -0.00016 0.00000 -0.00149 -0.00150 2.06729 R65 2.68482 -0.00049 0.00000 -0.00245 -0.00245 2.68237 R66 2.69149 -0.00006 0.00000 0.00079 0.00079 2.69228 R67 2.65152 -0.00010 0.00000 0.00050 0.00050 2.65202 R68 2.89114 -0.00018 0.00000 -0.00098 -0.00098 2.89015 R69 2.05768 0.00003 0.00000 0.00083 0.00083 2.05852 R70 2.62747 -0.00001 0.00000 0.00220 0.00220 2.62967 R71 2.63780 0.00010 0.00000 0.00215 0.00216 2.63996 R72 2.05741 0.00001 0.00000 0.00084 0.00084 2.05825 R73 2.05415 -0.00003 0.00000 0.00157 0.00157 2.05572 R74 2.64545 0.00019 0.00000 0.00054 0.00054 2.64599 R75 2.87817 -0.00027 0.00000 -0.00078 -0.00078 2.87740 R76 2.06423 0.00013 0.00000 0.00097 0.00097 2.06520 R77 2.90875 -0.00013 0.00000 -0.00104 -0.00104 2.90771 R78 2.91770 0.00001 0.00000 0.00033 0.00033 2.91803 R79 2.06772 0.00012 0.00000 0.00152 0.00152 2.06924 R80 2.07614 0.00002 0.00000 0.00062 0.00062 2.07676 R81 2.07664 0.00001 0.00000 0.00048 0.00048 2.07712 R82 2.07495 0.00004 0.00000 0.00085 0.00086 2.07581 R83 2.07658 0.00004 0.00000 0.00074 0.00074 2.07732 R84 2.07425 0.00001 0.00000 0.00076 0.00076 2.07501 R85 2.11105 -0.00037 -0.00001 -0.00352 -0.00353 2.10752 R86 2.91187 0.00013 0.00000 0.00110 0.00110 2.91297 R87 2.90061 -0.00021 0.00000 0.00176 0.00176 2.90237 R88 2.07048 0.00007 0.00000 0.00063 0.00063 2.07111 R89 2.06696 -0.00003 0.00000 0.00140 0.00141 2.06836 R90 2.07657 0.00004 0.00000 0.00184 0.00184 2.07841 R91 2.07534 0.00001 0.00000 0.00188 0.00188 2.07722 R92 2.07058 -0.00025 0.00000 0.00007 0.00007 2.07065 R93 2.07338 0.00002 0.00000 0.00108 0.00108 2.07446 R94 2.69536 0.00037 0.00000 -0.00018 -0.00018 2.69518 R95 2.69948 0.00033 0.00000 -0.00043 -0.00043 2.69905 R96 2.64512 0.00005 0.00000 0.00140 0.00140 2.64652 R97 2.88498 -0.00017 0.00000 -0.00134 -0.00134 2.88364 R98 2.05679 0.00005 0.00000 0.00173 0.00173 2.05852 R99 2.62831 -0.00013 0.00000 0.00132 0.00132 2.62963 R100 2.62822 -0.00012 0.00000 0.00159 0.00159 2.62981 R101 2.05795 0.00001 0.00000 0.00082 0.00082 2.05877 R102 2.05638 0.00003 0.00000 0.00143 0.00143 2.05781 R103 2.65389 0.00004 0.00000 0.00141 0.00141 2.65530 R104 2.89070 0.00002 0.00000 -0.00056 -0.00056 2.89013 R105 2.06677 -0.00022 0.00000 -0.00140 -0.00140 2.06536 R106 2.90880 -0.00008 0.00000 0.00059 0.00059 2.90939 R107 2.91316 0.00004 0.00000 -0.00025 -0.00025 2.91292 R108 2.07082 -0.00002 0.00000 0.00167 0.00167 2.07249 R109 2.07522 -0.00008 0.00000 0.00054 0.00054 2.07575 R110 2.07708 0.00002 0.00000 0.00124 0.00124 2.07833 R111 2.07563 0.00002 0.00000 0.00098 0.00098 2.07662 R112 2.07609 0.00004 0.00000 0.00070 0.00070 2.07680 R113 2.07306 0.00002 0.00000 0.00022 0.00022 2.07329 R114 2.06229 -0.00006 0.00000 0.00054 0.00055 2.06283 R115 2.91729 -0.00003 0.00000 0.00069 0.00069 2.91798 R116 2.91443 0.00012 0.00000 0.00050 0.00051 2.91493 R117 2.06562 0.00008 0.00000 0.00229 0.00229 2.06791 R118 2.07551 0.00000 0.00000 0.00049 0.00049 2.07600 R119 2.07641 0.00001 0.00000 0.00036 0.00036 2.07676 R120 2.07536 0.00005 0.00000 0.00143 0.00143 2.07679 R121 2.07587 0.00003 0.00000 0.00067 0.00067 2.07654 R122 2.07302 -0.00006 0.00000 0.00009 0.00009 2.07312 A1 1.87479 0.00009 -0.00001 -0.00629 -0.00631 1.86848 A2 1.96524 0.00203 0.00000 0.00290 0.00288 1.96812 A3 1.99944 -0.00137 -0.00001 -0.00257 -0.00258 1.99686 A4 1.79323 -0.00131 0.00000 -0.00208 -0.00208 1.79115 A5 1.86131 0.00071 -0.00001 0.00138 0.00137 1.86268 A6 1.58640 0.00017 -0.00002 -0.00523 -0.00525 1.58115 A7 2.01201 -0.00046 -0.00001 0.00071 0.00063 2.01264 A8 2.18303 0.00055 0.00000 -0.00430 -0.00436 2.17867 A9 2.08326 -0.00014 0.00001 0.00175 0.00172 2.08499 A10 2.07940 -0.00009 0.00000 -0.00129 -0.00129 2.07811 A11 2.14672 0.00057 -0.00002 0.00208 0.00204 2.14876 A12 2.05685 -0.00048 0.00002 -0.00098 -0.00099 2.05586 A13 2.08652 -0.00001 0.00000 0.00076 0.00076 2.08728 A14 2.11735 0.00011 0.00000 0.00065 0.00065 2.11800 A15 2.07931 -0.00010 0.00000 -0.00140 -0.00141 2.07790 A16 2.08304 -0.00004 0.00000 -0.00014 -0.00014 2.08289 A17 2.09897 0.00003 0.00000 -0.00002 -0.00001 2.09896 A18 2.10093 0.00001 0.00000 0.00017 0.00017 2.10110 A19 2.08241 -0.00003 0.00000 -0.00042 -0.00042 2.08199 A20 2.12616 0.00008 0.00000 -0.00031 -0.00032 2.12584 A21 2.07461 -0.00005 0.00000 0.00074 0.00074 2.07535 A22 2.07206 0.00010 0.00000 -0.00014 -0.00013 2.07193 A23 2.17672 0.00040 0.00000 -0.00332 -0.00333 2.17339 A24 2.03412 -0.00050 0.00000 0.00348 0.00347 2.03759 A25 1.88523 -0.00012 -0.00001 -0.00246 -0.00247 1.88276 A26 1.94283 0.00027 0.00000 0.00480 0.00480 1.94763 A27 1.98591 0.00017 0.00002 0.00147 0.00149 1.98740 A28 1.87255 -0.00006 -0.00001 -0.00404 -0.00405 1.86850 A29 1.86536 0.00030 0.00000 0.00133 0.00132 1.86668 A30 1.90684 -0.00056 0.00001 -0.00162 -0.00162 1.90522 A31 1.93823 0.00015 0.00000 0.00414 0.00415 1.94237 A32 1.92320 -0.00009 0.00000 -0.00173 -0.00174 1.92147 A33 1.92011 0.00006 0.00000 -0.00009 -0.00009 1.92003 A34 1.88965 -0.00008 0.00000 -0.00176 -0.00176 1.88789 A35 1.90024 -0.00005 0.00000 -0.00086 -0.00087 1.89937 A36 1.89144 0.00001 0.00000 0.00020 0.00020 1.89164 A37 1.94717 -0.00006 0.00000 0.00052 0.00052 1.94769 A38 1.90443 -0.00003 0.00000 -0.00090 -0.00090 1.90353 A39 1.95619 0.00033 0.00000 0.00128 0.00128 1.95748 A40 1.87298 -0.00003 0.00000 -0.00133 -0.00133 1.87165 A41 1.88691 -0.00014 0.00000 0.00067 0.00067 1.88758 A42 1.89360 -0.00008 0.00000 -0.00038 -0.00038 1.89323 A43 1.88900 0.00010 0.00000 -0.00257 -0.00257 1.88642 A44 1.93417 -0.00033 0.00000 0.00028 0.00028 1.93445 A45 1.96283 0.00005 0.00000 0.00021 0.00020 1.96304 A46 1.88559 0.00012 0.00000 0.00002 0.00001 1.88561 A47 1.89793 -0.00010 0.00000 -0.00043 -0.00043 1.89751 A48 1.89255 0.00017 0.00000 0.00245 0.00245 1.89500 A49 1.94395 -0.00007 0.00000 -0.00084 -0.00085 1.94311 A50 1.91035 0.00008 0.00000 -0.00033 -0.00034 1.91001 A51 1.93669 -0.00005 0.00000 0.00006 0.00006 1.93675 A52 1.89455 0.00004 0.00000 0.00025 0.00025 1.89479 A53 1.90167 0.00004 0.00000 0.00106 0.00106 1.90273 A54 1.87488 -0.00004 0.00000 -0.00016 -0.00016 1.87472 A55 1.92022 0.00000 0.00000 0.00041 0.00041 1.92063 A56 1.91469 -0.00001 0.00000 -0.00108 -0.00108 1.91360 A57 1.95650 0.00000 0.00000 0.00140 0.00140 1.95790 A58 1.88538 0.00000 0.00000 -0.00020 -0.00020 1.88518 A59 1.89483 0.00000 0.00000 0.00020 0.00020 1.89503 A60 1.89060 0.00001 0.00000 -0.00079 -0.00079 1.88981 A61 2.14179 0.00005 0.00000 -0.00144 -0.00155 2.14024 A62 2.06641 0.00002 0.00000 0.00298 0.00288 2.06929 A63 2.07185 -0.00008 0.00001 0.00030 0.00024 2.07209 A64 2.08259 0.00001 0.00000 0.00026 0.00026 2.08285 A65 2.13557 -0.00002 0.00000 -0.00234 -0.00236 2.13320 A66 2.05934 -0.00001 0.00001 0.00294 0.00293 2.06227 A67 2.08214 -0.00006 0.00000 0.00008 0.00008 2.08222 A68 2.11895 0.00000 0.00000 -0.00021 -0.00022 2.11873 A69 2.08167 0.00006 0.00000 0.00031 0.00030 2.08197 A70 2.07802 -0.00002 0.00000 0.00060 0.00059 2.07861 A71 2.09955 0.00002 0.00000 0.00001 0.00002 2.09957 A72 2.10488 -0.00001 0.00000 -0.00048 -0.00047 2.10441 A73 2.08803 0.00007 0.00000 0.00004 0.00005 2.08807 A74 2.12541 0.00004 0.00000 0.00113 0.00112 2.12653 A75 2.06975 -0.00011 0.00000 -0.00117 -0.00117 2.06858 A76 2.07974 0.00004 0.00000 -0.00027 -0.00026 2.07948 A77 2.16805 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0.01116 0.01116 -1.14081 D182 1.02267 0.00008 -0.00001 0.01395 0.01394 1.03661 D183 0.06717 0.00000 0.00000 0.00144 0.00144 0.06861 D184 -3.12005 0.00004 0.00000 0.00256 0.00256 -3.11749 D185 -3.06388 -0.00002 0.00001 0.00252 0.00253 -3.06134 D186 0.03209 0.00002 0.00001 0.00364 0.00365 0.03574 D187 3.05630 0.00006 0.00001 0.00434 0.00436 3.06066 D188 -0.06572 0.00003 0.00000 0.00053 0.00052 -0.06520 D189 -0.03982 0.00002 0.00001 0.00325 0.00326 -0.03656 D190 3.12134 0.00000 0.00000 -0.00057 -0.00058 3.12076 D191 -0.04617 0.00001 0.00000 -0.00190 -0.00190 -0.04807 D192 2.96219 0.00002 0.00001 -0.00211 -0.00210 2.96009 D193 3.11509 -0.00002 -0.00001 -0.00583 -0.00583 3.10926 D194 -0.15973 -0.00001 0.00000 -0.00604 -0.00603 -0.16577 D195 -0.74888 0.00016 0.00004 0.02646 0.02651 -0.72238 D196 1.27647 -0.00025 0.00002 0.01105 0.01107 1.28753 D197 -2.80077 0.00024 0.00003 0.01930 0.01932 -2.78145 D198 2.52838 0.00016 0.00003 0.02671 0.02675 2.55513 D199 -1.72945 -0.00025 0.00001 0.01130 0.01131 -1.71814 D200 0.47650 0.00025 0.00002 0.01955 0.01956 0.49606 D201 -1.08014 0.00001 0.00003 0.02042 0.02046 -1.05969 D202 3.10731 0.00003 0.00004 0.02166 0.02170 3.12901 D203 1.02716 0.00001 0.00004 0.02110 0.02114 1.04830 D204 1.01355 -0.00002 0.00004 0.02054 0.02058 1.03412 D205 -1.08219 0.00001 0.00004 0.02179 0.02183 -1.06036 D206 3.12085 -0.00001 0.00004 0.02122 0.02126 -3.14107 D207 3.03232 0.00006 0.00003 0.02090 0.02093 3.05326 D208 0.93659 0.00009 0.00004 0.02214 0.02218 0.95877 D209 -1.14356 0.00007 0.00004 0.02158 0.02162 -1.12194 D210 -1.13697 0.00000 0.00000 0.00123 0.00123 -1.13574 D211 3.05938 -0.00001 0.00000 0.00108 0.00108 3.06046 D212 0.96358 -0.00002 0.00000 0.00063 0.00063 0.96421 D213 3.09810 0.00001 0.00000 0.00190 0.00190 3.10000 D214 1.01126 0.00000 0.00000 0.00175 0.00175 1.01302 D215 -1.08454 -0.00001 0.00000 0.00130 0.00130 -1.08324 D216 1.06258 0.00004 0.00001 0.00351 0.00351 1.06610 D217 -1.02425 0.00003 0.00001 0.00336 0.00337 -1.02088 D218 -3.12005 0.00002 0.00001 0.00291 0.00291 -3.11714 D219 -0.97384 0.00006 0.00006 0.03002 0.03006 -0.94378 D220 -3.07645 0.00010 0.00006 0.03225 0.03231 -3.04414 D221 1.10925 -0.00004 0.00005 0.02418 0.02421 1.13346 D222 1.06291 -0.00002 0.00005 0.02156 0.02163 1.08454 D223 -1.03970 0.00003 0.00005 0.02379 0.02388 -1.01582 D224 -3.13718 -0.00012 0.00004 0.01572 0.01578 -3.12140 D225 3.05734 0.00014 0.00005 0.02774 0.02777 3.08510 D226 0.95473 0.00019 0.00005 0.02997 0.03002 0.98475 D227 -1.14276 0.00005 0.00004 0.02190 0.02192 -1.12084 D228 -1.20198 0.00000 -0.00001 -0.00518 -0.00520 -1.20718 D229 3.01164 -0.00006 -0.00001 -0.00713 -0.00715 3.00449 D230 0.90727 0.00001 -0.00002 -0.00696 -0.00698 0.90028 D231 3.00030 -0.00005 -0.00002 -0.00827 -0.00827 2.99203 D232 0.93073 -0.00011 -0.00002 -0.01021 -0.01022 0.92051 D233 -1.17364 -0.00004 -0.00002 -0.01005 -0.01005 -1.18370 D234 0.98423 -0.00002 -0.00001 -0.00303 -0.00305 0.98118 D235 -1.08534 -0.00008 -0.00001 -0.00497 -0.00499 -1.09033 D236 3.09348 -0.00001 -0.00001 -0.00481 -0.00483 3.08865 D237 3.09298 0.00010 0.00001 0.00061 0.00062 3.09360 D238 -0.08365 -0.00003 0.00001 0.00415 0.00416 -0.07949 D239 -0.02779 -0.00008 0.00001 0.00326 0.00327 -0.02452 D240 3.07876 -0.00021 0.00001 0.00679 0.00680 3.08557 D241 -3.09160 -0.00015 -0.00001 -0.00415 -0.00416 -3.09576 D242 0.10162 -0.00012 -0.00003 -0.00318 -0.00321 0.09841 D243 0.02725 0.00006 -0.00002 -0.00705 -0.00707 0.02018 D244 -3.06271 0.00009 -0.00004 -0.00608 -0.00612 -3.06883 D245 -3.13981 -0.00002 -0.00001 -0.00268 -0.00268 3.14069 D246 0.00890 0.00004 0.00000 0.00141 0.00141 0.01031 D247 0.03475 0.00008 -0.00001 -0.00607 -0.00607 0.02868 D248 -3.09972 0.00014 0.00000 -0.00198 -0.00197 -3.10169 D249 -0.12039 0.00008 0.00004 0.02592 0.02596 -0.09443 D250 1.93130 0.00023 0.00005 0.03083 0.03088 1.96218 D251 -2.16918 0.00012 0.00004 0.02506 0.02511 -2.14407 D252 2.98707 -0.00004 0.00004 0.02937 0.02941 3.01648 D253 -1.24442 0.00011 0.00005 0.03428 0.03433 -1.21010 D254 0.93828 0.00000 0.00004 0.02852 0.02856 0.96684 D255 0.01069 0.00002 -0.00001 -0.00223 -0.00224 0.00845 D256 -3.13991 -0.00003 0.00000 -0.00258 -0.00258 3.14069 D257 -3.12373 0.00008 0.00000 0.00189 0.00190 -3.12183 D258 0.00885 0.00003 0.00001 0.00154 0.00155 0.01041 D259 3.11408 -0.00004 0.00001 0.00101 0.00102 3.11510 D260 -0.01107 -0.00004 0.00000 -0.00179 -0.00179 -0.01287 D261 -0.01851 0.00001 0.00001 0.00135 0.00136 -0.01715 D262 3.13951 0.00001 -0.00001 -0.00145 -0.00145 3.13806 D263 -0.00810 0.00000 0.00001 0.00646 0.00647 -0.00163 D264 3.08660 0.00000 0.00003 0.00570 0.00573 3.09233 D265 -3.13337 -0.00001 0.00000 0.00367 0.00367 -3.12970 D266 -0.03866 -0.00001 0.00002 0.00290 0.00292 -0.03574 D267 -0.10809 0.00003 0.00002 0.03061 0.03063 -0.07746 D268 1.93925 0.00006 0.00002 0.03250 0.03253 1.97178 D269 -2.18944 -0.00007 0.00001 0.02879 0.02881 -2.16063 D270 3.08368 0.00005 0.00000 0.03152 0.03152 3.11520 D271 -1.15216 0.00008 0.00000 0.03341 0.03342 -1.11874 D272 1.00234 -0.00006 0.00000 0.02970 0.02969 1.03203 D273 -1.04018 -0.00014 0.00002 0.00786 0.00788 -1.03231 D274 -3.13416 -0.00011 0.00002 0.00830 0.00832 -3.12584 D275 1.06533 -0.00012 0.00002 0.00614 0.00616 1.07149 D276 1.01149 0.00001 0.00003 0.01291 0.01293 1.02442 D277 -1.08249 0.00004 0.00003 0.01334 0.01338 -1.06911 D278 3.11701 0.00003 0.00003 0.01119 0.01121 3.12822 D279 3.04782 0.00004 0.00003 0.01550 0.01553 3.06335 D280 0.95384 0.00006 0.00003 0.01594 0.01597 0.96982 D281 -1.12985 0.00006 0.00003 0.01378 0.01381 -1.11604 D282 -1.16847 -0.00001 0.00001 0.00358 0.00358 -1.16488 D283 3.03019 -0.00002 0.00001 0.00300 0.00300 3.03319 D284 0.93748 -0.00004 0.00001 0.00289 0.00289 0.94037 D285 3.06315 0.00004 0.00000 0.00219 0.00219 3.06534 D286 0.97862 0.00003 0.00000 0.00160 0.00161 0.98023 D287 -1.11409 0.00001 0.00000 0.00150 0.00150 -1.11259 D288 1.02394 0.00002 0.00000 -0.00081 -0.00080 1.02313 D289 -1.06059 0.00001 0.00000 -0.00139 -0.00139 -1.06198 D290 3.12988 0.00000 0.00000 -0.00150 -0.00150 3.12839 D291 -1.02346 -0.00009 -0.00002 -0.00620 -0.00622 -1.02968 D292 -3.11424 -0.00007 -0.00001 -0.00537 -0.00538 -3.11962 D293 1.08522 -0.00006 -0.00001 -0.00418 -0.00419 1.08103 D294 1.04978 -0.00001 -0.00001 -0.00209 -0.00210 1.04768 D295 -1.04099 0.00002 -0.00001 -0.00125 -0.00126 -1.04225 D296 -3.12472 0.00002 -0.00001 -0.00007 -0.00007 -3.12480 D297 3.08121 0.00004 0.00000 -0.00089 -0.00089 3.08031 D298 0.99043 0.00006 0.00000 -0.00006 -0.00006 0.99038 D299 -1.09330 0.00007 0.00000 0.00113 0.00113 -1.09217 D300 -1.12003 -0.00003 -0.00002 -0.01101 -0.01104 -1.13107 D301 3.08158 -0.00003 -0.00002 -0.01204 -0.01206 3.06952 D302 0.99383 -0.00004 -0.00002 -0.01151 -0.01153 0.98230 D303 3.06590 -0.00005 -0.00002 -0.01229 -0.01231 3.05358 D304 0.98433 -0.00006 -0.00002 -0.01331 -0.01334 0.97099 D305 -1.10343 -0.00007 -0.00002 -0.01278 -0.01281 -1.11623 D306 1.04410 0.00004 -0.00002 -0.01029 -0.01031 1.03380 D307 -1.03747 0.00004 -0.00002 -0.01132 -0.01133 -1.04880 D308 -3.12522 0.00003 -0.00002 -0.01079 -0.01080 -3.13602 Item Value Threshold Converged? Maximum Force 0.002031 0.000015 NO RMS Force 0.000233 0.000010 NO Maximum Displacement 0.360228 0.000060 NO RMS Displacement 0.060925 0.000040 NO Predicted change in Energy=-2.249790D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 07:49:23 2016, MaxMem= 2147483648 cpu: 50.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.17D-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 -2.133999 -0.195785 0.998741 2 15 0 1.478715 -0.257728 -0.508349 3 6 0 -2.534035 -1.211233 -0.509873 4 6 0 -3.108281 -2.496687 -0.248134 5 6 0 -3.670706 -3.218408 -1.306941 6 1 0 -4.126232 -4.186961 -1.114534 7 6 0 -3.663067 -2.720445 -2.609193 8 6 0 -3.038877 -1.507634 -2.870352 9 1 0 -3.003565 -1.136348 -3.892584 10 6 0 -2.447993 -0.743698 -1.849208 11 6 0 -3.177852 -3.114893 1.157443 12 1 0 -2.321241 -2.740908 1.732719 13 6 0 -4.453331 -2.676783 1.908113 14 1 0 -4.456442 -1.597011 2.090116 15 1 0 -4.514454 -3.188285 2.879298 16 1 0 -5.344503 -2.940098 1.320939 17 6 0 -3.088345 -4.655440 1.167189 18 1 0 -4.009239 -5.116307 0.784982 19 1 0 -2.956692 -5.000552 2.201355 20 1 0 -2.248123 -5.024315 0.568455 21 6 0 -1.722776 0.531245 -2.276363 22 1 0 -1.191959 0.929276 -1.403941 23 6 0 -0.678639 0.228036 -3.374450 24 1 0 0.060452 -0.503450 -3.030397 25 1 0 -0.154918 1.152563 -3.645207 26 1 0 -1.163169 -0.153105 -4.282718 27 6 0 -2.689897 1.611570 -2.802762 28 1 0 -3.228508 1.237465 -3.685370 29 1 0 -2.121052 2.500994 -3.103941 30 1 0 -3.421646 1.911749 -2.050118 31 6 0 -2.791691 1.518512 0.693103 32 6 0 -2.030525 2.697494 0.970668 33 6 0 -2.558750 3.952556 0.631744 34 1 0 -1.966807 4.845472 0.813796 35 6 0 -3.836880 4.080459 0.094038 36 6 0 -4.619211 2.942042 -0.068667 37 1 0 -5.639549 3.037935 -0.436653 38 6 0 -4.133766 1.661852 0.232350 39 6 0 -0.726501 2.654901 1.744847 40 1 0 -0.127498 1.804078 1.324852 41 6 0 0.188835 3.881208 1.635189 42 1 0 0.352140 4.175076 0.595783 43 1 0 1.161753 3.646663 2.080595 44 1 0 -0.242909 4.731780 2.180964 45 6 0 -1.012876 2.349737 3.230843 46 1 0 -1.575395 3.188917 3.662780 47 1 0 -0.073677 2.230128 3.786804 48 1 0 -1.611941 1.438263 3.349457 49 6 0 -5.129188 0.511067 0.108391 50 1 0 -4.625233 -0.422664 0.352351 51 6 0 -6.265079 0.684658 1.138381 52 1 0 -5.859951 0.754555 2.156781 53 1 0 -6.950824 -0.173204 1.092477 54 1 0 -6.841668 1.598014 0.937310 55 6 0 -5.692533 0.344052 -1.314599 56 1 0 -6.239791 1.241294 -1.636893 57 1 0 -6.389596 -0.504739 -1.336001 58 1 0 -4.889513 0.145843 -2.030575 59 6 0 2.697405 -1.663712 -0.404383 60 6 0 3.983781 -1.502009 -0.982248 61 6 0 4.939187 -2.515864 -0.812543 62 1 0 5.933440 -2.373135 -1.234095 63 6 0 4.638086 -3.693188 -0.134541 64 6 0 3.332952 -3.904808 0.316531 65 1 0 3.074589 -4.854758 0.779395 66 6 0 2.347521 -2.921569 0.165813 67 6 0 4.364615 -0.314296 -1.867336 68 1 0 3.493594 0.338156 -1.967151 69 6 0 5.513944 0.530734 -1.290663 70 1 0 5.243707 0.953169 -0.317250 71 1 0 5.751661 1.358860 -1.972894 72 1 0 6.420440 -0.078934 -1.169268 73 6 0 4.702833 -0.802100 -3.292842 74 1 0 5.599694 -1.436352 -3.293444 75 1 0 4.895032 0.060299 -3.946843 76 1 0 3.872337 -1.384229 -3.713682 77 6 0 0.895543 -3.280640 0.450942 78 1 0 0.393842 -2.379828 0.875942 79 6 0 0.186988 -3.584837 -0.883814 80 1 0 0.310079 -2.751269 -1.584666 81 1 0 -0.885155 -3.753192 -0.741814 82 1 0 0.636683 -4.482846 -1.332162 83 6 0 0.672525 -4.397674 1.481180 84 1 0 1.000785 -5.367903 1.082209 85 1 0 -0.394959 -4.479909 1.714337 86 1 0 1.224058 -4.198652 2.409226 87 6 0 2.494388 1.215702 0.102806 88 6 0 2.453606 2.389081 -0.706913 89 6 0 3.131676 3.543065 -0.294740 90 1 0 3.091868 4.431097 -0.924370 91 6 0 3.860684 3.569193 0.890273 92 6 0 3.922502 2.420291 1.673118 93 1 0 4.511981 2.427922 2.588683 94 6 0 3.257317 1.237036 1.310057 95 6 0 1.729514 2.453195 -2.048601 96 1 0 1.368830 1.447013 -2.276703 97 6 0 0.504223 3.383775 -1.993895 98 1 0 -0.217753 3.053313 -1.237369 99 1 0 -0.005950 3.398243 -2.966566 100 1 0 0.808056 4.412967 -1.753030 101 6 0 2.677685 2.868125 -3.190911 102 1 0 3.023938 3.904332 -3.072751 103 1 0 2.152432 2.796355 -4.153586 104 1 0 3.558908 2.215430 -3.224711 105 6 0 3.476148 0.041323 2.238185 106 1 0 2.894018 -0.807819 1.875309 107 6 0 4.954672 -0.403986 2.235966 108 1 0 5.283155 -0.681483 1.229703 109 1 0 5.078664 -1.276373 2.892039 110 1 0 5.601889 0.402124 2.608850 111 6 0 3.023557 0.339727 3.682302 112 1 0 3.637656 1.130666 4.135159 113 1 0 3.128217 -0.564469 4.297900 114 1 0 1.972692 0.653332 3.711363 115 32 0 0.199592 -0.276412 1.583884 116 1 0 4.383914 4.473902 1.197917 117 1 0 -4.123795 -3.288201 -3.416784 118 1 0 -4.229296 5.063555 -0.162178 119 1 0 5.398479 -4.460008 0.007255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763199 0.0497022 0.0415288 Leave Link 202 at Fri Feb 5 07:49:23 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9425.2905471022 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3467468012 Hartrees. Nuclear repulsion after empirical dispersion term = 9424.9438003009 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 07:49:24 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.82D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.99D-07 NDBF= 7208 NBFD= 7208 NRank= 7128 NBFDU= 7128 S*AI*S= 14.5623069949 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1509 1514 1518 1525 1525 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 07:55:43 2016, MaxMem= 2147483648 cpu: 3027.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 07:55:44 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000001 -0.000428 0.004064 Ang= -0.47 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.90995830678 Leave Link 401 at Fri Feb 5 07:56:20 2016, MaxMem= 2147483648 cpu: 281.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4629.99540334057 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4629.99540334057 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-03 BMatP= 7.46D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.401 Goal= None Shift= 0.000 GapD= 0.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.01D-04 MaxDP=7.49D-03 OVMax= 1.79D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.01D-04 CP: 1.00D+00 E= -4630.00779178323 Delta-E= -0.012388442663 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00779178323 IErMin= 2 ErrMin= 7.35D-05 ErrMax= 7.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-05 BMatP= 7.46D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-02 0.995D+00 Coeff: 0.485D-02 0.995D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.11D-03 DE=-1.24D-02 OVMax= 9.55D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 9.81D-01 E= -4630.00760841457 Delta-E= 0.000183368666 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00779178323 IErMin= 2 ErrMin= 7.35D-05 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 5.41D-05 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: -0.185D-02 0.670D+00 0.332D+00 Coeff-En: 0.000D+00 0.753D+00 0.247D+00 Coeff: -0.793D-03 0.718D+00 0.283D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.77D-03 DE= 1.83D-04 OVMax= 8.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.02D-06 CP: 1.00D+00 9.93D-01 3.96D-01 E= -4630.00784246362 Delta-E= -0.000234049054 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00784246362 IErMin= 4 ErrMin= 4.68D-05 ErrMax= 4.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 5.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.401D+00 0.196D+00 0.405D+00 Coeff: -0.175D-02 0.401D+00 0.196D+00 0.405D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=4.92D-04 DE=-2.34D-04 OVMax= 1.52D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00784023730 Delta-E= 0.000002226327 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00784023730 IErMin= 1 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=4.92D-04 DE= 2.23D-06 OVMax= 1.54D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.70D-06 CP: 1.00D+00 E= -4630.00782282513 Delta-E= 0.000017412165 Rises=F Damp=F DIIS: error= 8.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00784023730 IErMin= 1 ErrMin= 2.58D-05 ErrMax= 8.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D+00 0.265D+00 Coeff: 0.735D+00 0.265D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=4.20D-04 DE= 1.74D-05 OVMax= 1.71D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 8.38D-01 E= -4630.00784256019 Delta-E= -0.000019735060 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00784256019 IErMin= 3 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D+00 0.179D+00 0.490D+00 Coeff: 0.331D+00 0.179D+00 0.490D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=1.42D-04 DE=-1.97D-05 OVMax= 6.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 8.68D-01 8.02D-01 E= -4630.00784322608 Delta-E= -0.000000665887 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00784322608 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 7.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-01 0.567D-01 0.374D+00 0.540D+00 Coeff: 0.290D-01 0.567D-01 0.374D+00 0.540D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=6.41D-05 DE=-6.66D-07 OVMax= 2.92D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 8.78D-01 8.68D-01 5.58D-01 E= -4630.00784342368 Delta-E= -0.000000197599 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00784342368 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.258D-01 0.223D+00 0.371D+00 0.385D+00 Coeff: -0.488D-02 0.258D-01 0.223D+00 0.371D+00 0.385D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.18D-05 DE=-1.98D-07 OVMax= 7.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.76D-08 CP: 1.00D+00 8.80D-01 8.61D-01 6.02D-01 5.75D-01 E= -4630.00784344775 Delta-E= -0.000000024076 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00784344775 IErMin= 6 ErrMin= 6.50D-07 ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.110D-01 0.109D+00 0.188D+00 0.262D+00 0.435D+00 Coeff: -0.557D-02 0.110D-01 0.109D+00 0.188D+00 0.262D+00 0.435D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=7.04D-06 DE=-2.41D-08 OVMax= 1.57D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 8.80D-01 8.63D-01 5.98D-01 6.35D-01 CP: 7.18D-01 E= -4630.00784344981 Delta-E= -0.000000002054 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00784344981 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.438D-02 0.475D-01 0.842D-01 0.136D+00 0.312D+00 Coeff-Com: 0.419D+00 Coeff: -0.319D-02 0.438D-02 0.475D-01 0.842D-01 0.136D+00 0.312D+00 Coeff: 0.419D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.18D-06 DE=-2.05D-09 OVMax= 4.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.74D-09 CP: 1.00D+00 8.80D-01 8.64D-01 5.99D-01 6.32D-01 CP: 7.47D-01 7.57D-01 E= -4630.00784345045 Delta-E= -0.000000000644 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00784345045 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 3.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.163D-02 0.189D-01 0.338D-01 0.585D-01 0.155D+00 Coeff-Com: 0.280D+00 0.453D+00 Coeff: -0.143D-02 0.163D-02 0.189D-01 0.338D-01 0.585D-01 0.155D+00 Coeff: 0.280D+00 0.453D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=6.31D-07 DE=-6.44D-10 OVMax= 1.80D-06 SCF Done: E(RB97D) = -4630.00784345 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0026 KE= 4.617907396581D+03 PE=-2.978249944368D+04 EE= 1.110964040335D+04 Leave Link 502 at Fri Feb 5 08:12:12 2016, MaxMem= 2147483648 cpu: 7572.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 08:12:15 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 08:12:15 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 08:14:52 2016, MaxMem= 2147483648 cpu: 1252.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 3.55145754D-02 1.63653327D-01 4.08168773D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000022933 -0.000554319 0.000507984 2 15 0.000512618 0.000096831 0.000453978 3 6 -0.000863748 0.000031142 -0.000108228 4 6 -0.001055054 0.000460792 0.000140283 5 6 0.000202838 0.000196077 0.000049425 6 1 0.000169066 -0.000367992 0.000076516 7 6 0.000359547 -0.000287524 0.000023166 8 6 0.001156172 0.000545514 0.000133683 9 1 -0.000006502 -0.000072504 -0.000227637 10 6 0.001394545 0.001059179 0.000351832 11 6 0.000706781 -0.000460678 -0.000167458 12 1 0.000367934 0.000074991 0.000014644 13 6 -0.000803001 0.000222620 0.000266579 14 1 0.000141736 0.000167981 0.000206993 15 1 0.000015119 0.000007256 0.000161195 16 1 0.000053112 -0.000023543 -0.000221609 17 6 -0.000356472 -0.000200267 -0.000248429 18 1 0.000107728 -0.000139598 -0.000053664 19 1 0.000016803 -0.000088350 0.000126480 20 1 0.000387604 -0.000219905 0.000665375 21 6 0.000027842 -0.000285183 -0.000151739 22 1 -0.000183527 -0.000043489 0.000534647 23 6 -0.000514133 0.000251160 0.000228211 24 1 -0.000242544 -0.000164247 0.000192590 25 1 -0.000534763 0.000250908 0.000438730 26 1 0.000042336 0.000006640 -0.000110124 27 6 0.000077027 -0.000383435 0.000376850 28 1 0.000102092 -0.000053109 -0.000136049 29 1 -0.000102905 0.000287478 0.000010250 30 1 0.001473450 0.000465716 0.002048854 31 6 0.000095047 -0.000859642 0.001397948 32 6 -0.000362161 0.000213833 0.000574403 33 6 0.000496097 0.000856638 0.000011643 34 1 -0.000026275 0.000154775 -0.000123057 35 6 -0.000382812 0.000254200 0.000300523 36 6 -0.000413972 -0.000765021 -0.001267260 37 1 0.000342756 0.000174390 0.000096273 38 6 0.000158242 -0.000657588 -0.002432242 39 6 -0.001042412 -0.000820216 -0.000398826 40 1 0.000349655 0.000081210 0.000311701 41 6 -0.000119634 0.000127774 0.000102917 42 1 0.000032568 -0.000091595 0.000200307 43 1 0.000066450 0.000086214 0.000065327 44 1 -0.000061022 0.000112294 -0.000062195 45 6 0.000207269 0.000400257 -0.000342529 46 1 0.000062356 0.000154701 0.000079677 47 1 -0.000175772 0.000098200 0.000006211 48 1 0.000266485 -0.000369244 -0.000253955 49 6 0.000018305 0.001089172 -0.000206620 50 1 -0.000662860 -0.000539387 -0.000282137 51 6 -0.000023872 -0.000208030 -0.000233482 52 1 -0.000112536 -0.000019571 0.000191526 53 1 0.000284754 -0.000170622 0.000141558 54 1 0.000010740 0.000224984 -0.000059214 55 6 -0.000846539 -0.000174290 0.000388794 56 1 0.000201582 0.000055455 -0.000287781 57 1 0.000038195 -0.000177460 0.000037516 58 1 -0.001756547 -0.000573620 -0.000727238 59 6 -0.000323625 0.000197176 -0.000345225 60 6 0.000524900 0.000036974 -0.000561857 61 6 -0.000086813 0.000171461 0.000039969 62 1 -0.000159774 0.000072901 -0.000152651 63 6 -0.000363172 -0.000125681 0.000025234 64 6 0.000458315 -0.000293419 0.000211545 65 1 0.000499660 -0.000340855 0.000412340 66 6 0.000283071 0.000440146 0.000051211 67 6 -0.000004067 0.000457427 0.000695480 68 1 0.000940270 0.000894983 0.000486316 69 6 0.000140168 -0.000301901 0.000035501 70 1 0.000559799 0.000138081 0.001161450 71 1 -0.000102109 0.000209184 -0.000054770 72 1 -0.000115606 0.000001351 -0.000039493 73 6 0.000230877 -0.000037229 0.000108008 74 1 -0.000168232 -0.000110571 -0.000043990 75 1 -0.000010026 0.000148031 -0.000025326 76 1 0.000139793 -0.000170394 -0.000106126 77 6 -0.000612390 -0.001041849 -0.001436875 78 1 -0.000117099 0.000180831 -0.000189327 79 6 0.000236513 0.000522093 0.000369826 80 1 -0.000384172 0.000262731 0.000212459 81 1 -0.000200760 0.000313888 -0.000482615 82 1 -0.000180775 -0.000392643 -0.000224616 83 6 0.000386274 0.000135631 0.000593233 84 1 -0.000256704 -0.000414839 -0.000325085 85 1 0.000349412 -0.000248595 0.000145397 86 1 -0.000101393 0.000036743 0.000285209 87 6 -0.001301238 -0.000540926 -0.001003645 88 6 -0.000296366 -0.001012805 -0.001123328 89 6 0.000186761 0.000109605 0.000017500 90 1 -0.000032583 0.000407503 -0.000320060 91 6 -0.000123861 0.000428255 -0.000240664 92 6 -0.000532603 -0.000520407 -0.000002613 93 1 -0.000308175 -0.000045537 0.000350518 94 6 0.000680261 -0.000405436 0.000221659 95 6 0.000301348 -0.000827504 -0.000153325 96 1 0.000542548 -0.000205921 -0.000410137 97 6 -0.000260716 0.000074335 -0.000538988 98 1 0.000112152 0.000077386 0.000567426 99 1 0.000275881 -0.000023977 -0.000190027 100 1 -0.000126448 0.000356546 0.000110356 101 6 0.000153472 0.000090559 0.000467687 102 1 -0.000161868 0.000294769 -0.000161099 103 1 0.000168095 0.000003558 -0.000062042 104 1 -0.000062260 -0.000097100 0.000194124 105 6 -0.000055110 0.000328671 -0.000066637 106 1 0.000013004 -0.000275803 -0.000062703 107 6 0.000223632 0.000308402 0.000291326 108 1 -0.000394173 -0.000084790 -0.000752929 109 1 -0.000051858 -0.000167235 0.000062823 110 1 -0.000007548 0.000208384 0.000058483 111 6 0.000344584 -0.000237322 -0.000624452 112 1 -0.000156765 0.000171822 0.000182523 113 1 0.000078475 -0.000142169 0.000079736 114 1 0.000334362 -0.000093854 -0.000192652 115 32 -0.000325616 0.001574132 -0.000248407 116 1 -0.000113524 0.000230137 0.000100453 117 1 0.000077517 -0.000200136 -0.000213961 118 1 0.000105832 0.000256875 -0.000080564 119 1 -0.000168269 -0.000219617 0.000085280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432242 RMS 0.000448187 Leave Link 716 at Fri Feb 5 08:14:52 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.010807541 RMS 0.001357306 Search for a local minimum. Step number 18 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13573D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 16 15 18 17 DE= 1.19D-03 DEPred=-2.25D-04 R=-5.29D+00 Trust test=-5.29D+00 RLast= 2.58D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -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 -0.89869. Iteration 1 RMS(Cart)= 0.05461840 RMS(Int)= 0.00062532 Iteration 2 RMS(Cart)= 0.00122591 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000090 ITry= 1 IFail=0 DXMaxC= 3.24D-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 3.51869 0.00367 0.00178 0.00000 0.00178 3.52047 R2 3.51753 0.00170 -0.00058 0.00000 -0.00058 3.51694 R3 4.54892 0.00150 0.01083 0.00000 0.01083 4.55975 R4 3.52159 0.00126 0.00417 0.00000 0.00417 3.52576 R5 3.57358 0.00197 -0.00054 0.00000 -0.00054 3.57304 R6 4.63424 -0.00085 0.01142 0.00000 0.01142 4.64566 R7 2.70611 0.00038 0.00054 0.00000 0.00054 2.70665 R8 2.68568 0.00449 0.00066 0.00000 0.00066 2.68634 R9 2.64445 -0.00076 -0.00124 0.00000 -0.00124 2.64321 R10 2.90469 -0.00099 -0.00190 0.00000 -0.00190 2.90279 R11 2.05504 -0.00041 -0.00078 0.00000 -0.00078 2.05427 R12 2.63472 -0.00147 -0.00061 0.00000 -0.00061 2.63411 R13 2.62443 -0.00145 -0.00050 0.00000 -0.00050 2.62392 R14 2.05869 -0.00030 -0.00069 0.00000 -0.00069 2.05800 R15 2.05630 -0.00019 -0.00055 0.00000 -0.00055 2.05574 R16 2.65604 -0.00032 -0.00118 0.00000 -0.00118 2.65486 R17 2.88694 0.00075 0.00002 0.00000 0.00002 2.88697 R18 2.07405 0.00025 0.00007 0.00000 0.00007 2.07411 R19 2.91673 0.00018 0.00052 0.00000 0.00052 2.91725 R20 2.91618 -0.00064 -0.00097 0.00000 -0.00097 2.91521 R21 2.06927 -0.00020 -0.00086 0.00000 -0.00086 2.06841 R22 2.07747 -0.00014 -0.00030 0.00000 -0.00030 2.07717 R23 2.07723 -0.00017 -0.00073 0.00000 -0.00073 2.07651 R24 2.07571 -0.00017 -0.00047 0.00000 -0.00047 2.07524 R25 2.07520 -0.00015 -0.00042 0.00000 -0.00042 2.07479 R26 2.07054 0.00059 0.00097 0.00000 0.00097 2.07151 R27 2.07123 -0.00050 -0.00180 0.00000 -0.00180 2.06942 R28 2.92020 -0.00024 -0.00028 0.00000 -0.00028 2.91991 R29 2.91503 -0.00041 -0.00045 0.00000 -0.00045 2.91459 R30 2.06983 -0.00033 -0.00082 0.00000 -0.00082 2.06901 R31 2.07211 -0.00036 -0.00001 0.00000 -0.00001 2.07211 R32 2.07439 -0.00011 -0.00035 0.00000 -0.00035 2.07404 R33 2.07789 -0.00018 -0.00067 0.00000 -0.00067 2.07721 R34 2.07472 -0.00028 -0.00055 0.00000 -0.00055 2.07417 R35 2.06321 -0.00253 -0.00143 0.00000 -0.00143 2.06178 R36 2.70331 -0.00048 -0.00346 0.00000 -0.00346 2.69985 R37 2.69510 0.00227 -0.00140 0.00000 -0.00140 2.69370 R38 2.65173 -0.00127 -0.00172 0.00000 -0.00172 2.65001 R39 2.86694 -0.00021 -0.00078 0.00000 -0.00078 2.86615 R40 2.05350 -0.00012 -0.00045 0.00000 -0.00045 2.05305 R41 2.63148 -0.00071 -0.00010 0.00000 -0.00009 2.63138 R42 2.62836 -0.00115 -0.00085 0.00000 -0.00085 2.62751 R43 2.05808 -0.00029 -0.00077 0.00000 -0.00077 2.05731 R44 2.05772 -0.00030 -0.00112 0.00000 -0.00112 2.05660 R45 2.64909 0.00013 -0.00033 0.00000 -0.00033 2.64876 R46 2.88487 0.00139 0.00346 0.00000 0.00346 2.88834 R47 2.12046 0.00037 0.00039 0.00000 0.00039 2.12085 R48 2.89917 -0.00022 0.00024 0.00000 0.00024 2.89941 R49 2.91736 0.00048 0.00139 0.00000 0.00139 2.91875 R50 2.06438 0.00022 0.00024 0.00000 0.00024 2.06463 R51 2.07006 0.00005 -0.00058 0.00000 -0.00058 2.06948 R52 2.07676 -0.00003 0.00002 0.00000 0.00002 2.07678 R53 2.07631 -0.00018 -0.00043 0.00000 -0.00043 2.07588 R54 2.07482 -0.00014 -0.00052 0.00000 -0.00052 2.07430 R55 2.07331 -0.00042 -0.00100 0.00000 -0.00100 2.07231 R56 2.05741 -0.00071 -0.00153 0.00000 -0.00153 2.05587 R57 2.91610 -0.00013 0.00045 0.00000 0.00045 2.91655 R58 2.90929 0.00023 0.00038 0.00000 0.00038 2.90967 R59 2.07539 -0.00022 -0.00086 0.00000 -0.00086 2.07453 R60 2.07722 -0.00030 -0.00069 0.00000 -0.00069 2.07653 R61 2.07621 -0.00020 -0.00044 0.00000 -0.00044 2.07577 R62 2.07733 -0.00023 -0.00149 0.00000 -0.00149 2.07584 R63 2.07595 -0.00016 -0.00057 0.00000 -0.00057 2.07538 R64 2.06729 -0.00187 0.00134 0.00000 0.00134 2.06863 R65 2.68237 0.00307 0.00220 0.00000 0.00220 2.68457 R66 2.69228 0.00039 -0.00071 0.00000 -0.00071 2.69157 R67 2.65202 -0.00049 -0.00045 0.00000 -0.00045 2.65158 R68 2.89015 0.00072 0.00088 0.00000 0.00088 2.89104 R69 2.05852 -0.00021 -0.00075 0.00000 -0.00075 2.05777 R70 2.62967 -0.00137 -0.00198 0.00000 -0.00198 2.62769 R71 2.63996 -0.00124 -0.00194 0.00000 -0.00194 2.63802 R72 2.05825 -0.00028 -0.00076 0.00000 -0.00076 2.05750 R73 2.05572 -0.00059 -0.00141 0.00000 -0.00141 2.05431 R74 2.64599 0.00001 -0.00048 0.00000 -0.00048 2.64550 R75 2.87740 0.00089 0.00070 0.00000 0.00070 2.87809 R76 2.06520 -0.00124 -0.00087 0.00000 -0.00087 2.06433 R77 2.90771 -0.00008 0.00093 0.00000 0.00093 2.90864 R78 2.91803 -0.00007 -0.00029 0.00000 -0.00029 2.91774 R79 2.06924 -0.00122 -0.00137 0.00000 -0.00137 2.06787 R80 2.07676 -0.00021 -0.00056 0.00000 -0.00056 2.07620 R81 2.07712 -0.00009 -0.00043 0.00000 -0.00043 2.07669 R82 2.07581 -0.00020 -0.00077 0.00000 -0.00077 2.07504 R83 2.07732 -0.00013 -0.00066 0.00000 -0.00066 2.07665 R84 2.07501 -0.00024 -0.00068 0.00000 -0.00068 2.07433 R85 2.10752 -0.00002 0.00317 0.00000 0.00317 2.11069 R86 2.91297 0.00028 -0.00099 0.00000 -0.00099 2.91198 R87 2.90237 -0.00088 -0.00158 0.00000 -0.00158 2.90079 R88 2.07111 -0.00011 -0.00057 0.00000 -0.00057 2.07055 R89 2.06836 0.00031 -0.00126 0.00000 -0.00126 2.06710 R90 2.07841 -0.00049 -0.00165 0.00000 -0.00165 2.07676 R91 2.07722 -0.00056 -0.00169 0.00000 -0.00169 2.07553 R92 2.07065 -0.00039 -0.00006 0.00000 -0.00006 2.07058 R93 2.07446 -0.00030 -0.00097 0.00000 -0.00097 2.07349 R94 2.69518 0.00022 0.00016 0.00000 0.00016 2.69534 R95 2.69905 0.00131 0.00038 0.00000 0.00039 2.69943 R96 2.64652 -0.00057 -0.00126 0.00000 -0.00126 2.64526 R97 2.88364 -0.00060 0.00120 0.00000 0.00120 2.88484 R98 2.05852 -0.00052 -0.00156 0.00000 -0.00156 2.05696 R99 2.62963 -0.00084 -0.00119 0.00000 -0.00119 2.62845 R100 2.62981 -0.00115 -0.00143 0.00000 -0.00143 2.62838 R101 2.05877 -0.00027 -0.00074 0.00000 -0.00074 2.05804 R102 2.05781 -0.00046 -0.00129 0.00000 -0.00129 2.05652 R103 2.65530 -0.00036 -0.00126 0.00000 -0.00126 2.65404 R104 2.89013 0.00069 0.00051 0.00000 0.00051 2.89064 R105 2.06536 -0.00045 0.00126 0.00000 0.00126 2.06663 R106 2.90939 -0.00029 -0.00053 0.00000 -0.00053 2.90886 R107 2.91292 0.00030 0.00022 0.00000 0.00022 2.91314 R108 2.07249 -0.00044 -0.00150 0.00000 -0.00150 2.07099 R109 2.07575 -0.00030 -0.00048 0.00000 -0.00048 2.07527 R110 2.07833 -0.00039 -0.00112 0.00000 -0.00112 2.07721 R111 2.07662 -0.00031 -0.00088 0.00000 -0.00088 2.07573 R112 2.07680 -0.00014 -0.00063 0.00000 -0.00063 2.07616 R113 2.07329 -0.00010 -0.00020 0.00000 -0.00020 2.07308 R114 2.06283 -0.00024 -0.00049 0.00000 -0.00049 2.06234 R115 2.91798 -0.00015 -0.00062 0.00000 -0.00062 2.91736 R116 2.91493 0.00040 -0.00045 0.00000 -0.00045 2.91448 R117 2.06791 -0.00083 -0.00206 0.00000 -0.00206 2.06585 R118 2.07600 -0.00018 -0.00044 0.00000 -0.00044 2.07556 R119 2.07676 -0.00018 -0.00032 0.00000 -0.00032 2.07644 R120 2.07679 -0.00029 -0.00129 0.00000 -0.00129 2.07551 R121 2.07654 -0.00015 -0.00060 0.00000 -0.00060 2.07594 R122 2.07312 -0.00029 -0.00008 0.00000 -0.00008 2.07303 A1 1.86848 0.01081 0.00567 0.00000 0.00567 1.87415 A2 1.96812 -0.00432 -0.00259 0.00000 -0.00259 1.96554 A3 1.99686 -0.00118 0.00231 0.00000 0.00231 1.99918 A4 1.79115 0.00173 0.00187 0.00000 0.00187 1.79302 A5 1.86268 -0.00045 -0.00123 0.00000 -0.00123 1.86145 A6 1.58115 -0.00206 0.00472 0.00000 0.00472 1.58587 A7 2.01264 -0.00625 -0.00056 0.00000 -0.00056 2.01208 A8 2.17867 0.00928 0.00392 0.00000 0.00392 2.18260 A9 2.08499 -0.00277 -0.00155 0.00000 -0.00155 2.08344 A10 2.07811 0.00189 0.00116 0.00000 0.00116 2.07927 A11 2.14876 -0.00088 -0.00183 0.00000 -0.00183 2.14693 A12 2.05586 -0.00100 0.00089 0.00000 0.00089 2.05675 A13 2.08728 -0.00004 -0.00068 0.00000 -0.00068 2.08660 A14 2.11800 0.00009 -0.00059 0.00000 -0.00059 2.11742 A15 2.07790 -0.00005 0.00127 0.00000 0.00127 2.07917 A16 2.08289 -0.00026 0.00013 0.00000 0.00013 2.08302 A17 2.09896 0.00015 0.00001 0.00000 0.00001 2.09897 A18 2.10110 0.00010 -0.00015 0.00000 -0.00015 2.10095 A19 2.08199 -0.00057 0.00038 0.00000 0.00038 2.08237 A20 2.12584 0.00140 0.00029 0.00000 0.00029 2.12613 A21 2.07535 -0.00083 -0.00067 0.00000 -0.00067 2.07468 A22 2.07193 -0.00044 0.00012 0.00000 0.00012 2.07205 A23 2.17339 0.00748 0.00299 0.00000 0.00299 2.17638 A24 2.03759 -0.00707 -0.00312 0.00000 -0.00312 2.03447 A25 1.88276 0.00014 0.00222 0.00000 0.00222 1.88498 A26 1.94763 0.00023 -0.00432 0.00000 -0.00432 1.94332 A27 1.98740 -0.00086 -0.00133 0.00000 -0.00133 1.98606 A28 1.86850 0.00015 0.00364 0.00000 0.00364 1.87214 A29 1.86668 -0.00002 -0.00119 0.00000 -0.00119 1.86550 A30 1.90522 0.00040 0.00146 0.00000 0.00146 1.90668 A31 1.94237 -0.00032 -0.00373 0.00000 -0.00373 1.93865 A32 1.92147 -0.00005 0.00156 0.00000 0.00156 1.92303 A33 1.92003 0.00025 0.00008 0.00000 0.00008 1.92011 A34 1.88789 0.00018 0.00158 0.00000 0.00158 1.88947 A35 1.89937 0.00003 0.00078 0.00000 0.00078 1.90015 A36 1.89164 -0.00009 -0.00018 0.00000 -0.00018 1.89146 A37 1.94769 -0.00001 -0.00047 0.00000 -0.00047 1.94722 A38 1.90353 0.00011 0.00081 0.00000 0.00081 1.90434 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0.00000 0.00926 1.04306 D307 -1.04880 0.00026 0.01018 0.00000 0.01018 -1.03862 D308 -3.13602 0.00011 0.00971 0.00000 0.00971 -3.12632 Item Value Threshold Converged? Maximum Force 0.010808 0.000015 NO RMS Force 0.001357 0.000010 NO Maximum Displacement 0.323763 0.000060 NO RMS Displacement 0.054757 0.000040 NO Predicted change in Energy=-8.224138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 08:14:56 2016, MaxMem= 2147483648 cpu: 31.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.05D-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 -2.153076 -0.206174 0.969667 2 15 0 1.493415 -0.246419 -0.505449 3 6 0 -2.539254 -1.221062 -0.544093 4 6 0 -3.091256 -2.517460 -0.286958 5 6 0 -3.627065 -3.252425 -1.349582 6 1 0 -4.063220 -4.229833 -1.159400 7 6 0 -3.617633 -2.755401 -2.651838 8 6 0 -3.014174 -1.531559 -2.908811 9 1 0 -2.975455 -1.161046 -3.930889 10 6 0 -2.445651 -0.756404 -1.884293 11 6 0 -3.153102 -3.137175 1.117214 12 1 0 -2.319546 -2.730803 1.704338 13 6 0 -4.458087 -2.749860 1.845326 14 1 0 -4.507244 -1.670027 2.017349 15 1 0 -4.513744 -3.256612 2.819148 16 1 0 -5.327541 -3.054255 1.246294 17 6 0 -3.001688 -4.672355 1.127181 18 1 0 -3.899298 -5.169083 0.735348 19 1 0 -2.865037 -5.013368 2.161823 20 1 0 -2.141659 -5.005608 0.534777 21 6 0 -1.734981 0.526427 -2.312324 22 1 0 -1.222339 0.941748 -1.438292 23 6 0 -0.672421 0.230789 -3.394476 24 1 0 0.072892 -0.486866 -3.036386 25 1 0 -0.158951 1.160876 -3.665812 26 1 0 -1.139357 -0.164647 -4.305621 27 6 0 -2.711547 1.585310 -2.863574 28 1 0 -3.227652 1.194957 -3.752130 29 1 0 -2.154452 2.482915 -3.161372 30 1 0 -3.461209 1.875944 -2.126062 31 6 0 -2.812678 1.508547 0.672518 32 6 0 -2.052095 2.686499 0.946607 33 6 0 -2.589429 3.941264 0.625121 34 1 0 -1.997686 4.834669 0.803993 35 6 0 -3.878906 4.069418 0.115425 36 6 0 -4.663041 2.930766 -0.032441 37 1 0 -5.691852 3.026505 -0.374193 38 6 0 -4.166224 1.650613 0.248705 39 6 0 -0.741350 2.647055 1.708696 40 1 0 -0.141851 1.799059 1.283172 41 6 0 0.168790 3.876290 1.587436 42 1 0 0.305337 4.179537 0.546731 43 1 0 1.152501 3.640463 2.006955 44 1 0 -0.252749 4.720188 2.151271 45 6 0 -1.010066 2.346205 3.199626 46 1 0 -1.570189 3.185677 3.633526 47 1 0 -0.064355 2.232271 3.745096 48 1 0 -1.604428 1.434149 3.331768 49 6 0 -5.162459 0.495550 0.151347 50 1 0 -4.643253 -0.442528 0.335762 51 6 0 -6.228831 0.641635 1.257467 52 1 0 -5.757901 0.688895 2.247997 53 1 0 -6.914712 -0.216612 1.236111 54 1 0 -6.816790 1.558346 1.114178 55 6 0 -5.817657 0.363432 -1.235748 56 1 0 -6.389370 1.263697 -1.499082 57 1 0 -6.510701 -0.488527 -1.234771 58 1 0 -5.061566 0.190494 -2.008228 59 6 0 2.724552 -1.643647 -0.391074 60 6 0 4.003633 -1.480360 -0.987260 61 6 0 4.969803 -2.482998 -0.813850 62 1 0 5.958230 -2.337966 -1.247128 63 6 0 4.686855 -3.652215 -0.116423 64 6 0 3.390009 -3.867974 0.353044 65 1 0 3.148709 -4.815621 0.827927 66 6 0 2.394075 -2.895822 0.201814 67 6 0 4.367441 -0.308085 -1.900452 68 1 0 3.488533 0.331153 -2.011007 69 6 0 5.510976 0.560304 -1.346079 70 1 0 5.235185 1.015714 -0.390062 71 1 0 5.750939 1.364130 -2.055570 72 1 0 6.417391 -0.043166 -1.198096 73 6 0 4.708073 -0.819707 -3.316837 74 1 0 5.613332 -1.441132 -3.307975 75 1 0 4.886216 0.031983 -3.988036 76 1 0 3.884608 -1.421041 -3.723308 77 6 0 0.949051 -3.263273 0.512427 78 1 0 0.450921 -2.367040 0.955337 79 6 0 0.217498 -3.579612 -0.806399 80 1 0 0.292136 -2.744511 -1.511779 81 1 0 -0.843705 -3.782001 -0.634869 82 1 0 0.680711 -4.463575 -1.266598 83 6 0 0.748572 -4.382786 1.543357 84 1 0 1.077973 -5.349650 1.139643 85 1 0 -0.315902 -4.471782 1.787382 86 1 0 1.309189 -4.181700 2.464887 87 6 0 2.486448 1.236206 0.119625 88 6 0 2.448237 2.409588 -0.690363 89 6 0 3.109125 3.569079 -0.268129 90 1 0 3.069528 4.456894 -0.896653 91 6 0 3.817786 3.602350 0.928254 92 6 0 3.878470 2.454518 1.711416 93 1 0 4.453210 2.468701 2.635426 94 6 0 3.233664 1.264410 1.336763 95 6 0 1.747272 2.464310 -2.045406 96 1 0 1.424054 1.448067 -2.287824 97 6 0 0.488935 3.349859 -2.002566 98 1 0 -0.237791 2.981561 -1.269580 99 1 0 0.001489 3.363922 -2.986544 100 1 0 0.750720 4.384249 -1.738421 101 6 0 2.697791 2.919169 -3.170593 102 1 0 3.006412 3.965368 -3.041086 103 1 0 2.189290 2.836150 -4.140945 104 1 0 3.601182 2.297299 -3.195785 105 6 0 3.453777 0.067541 2.263541 106 1 0 2.863603 -0.777238 1.904273 107 6 0 4.930538 -0.381978 2.242775 108 1 0 5.244743 -0.653831 1.231608 109 1 0 5.060774 -1.257875 2.892541 110 1 0 5.583525 0.421123 2.611569 111 6 0 3.014661 0.360916 3.712582 112 1 0 3.626759 1.154091 4.162578 113 1 0 3.132620 -0.543916 4.324262 114 1 0 1.962150 0.667618 3.752206 115 32 0 0.181589 -0.291391 1.573185 116 1 0 4.325995 4.512158 1.244541 117 1 0 -4.060046 -3.332302 -3.462685 118 1 0 -4.278389 5.052697 -0.127076 119 1 0 5.454541 -4.411030 0.026062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760464 0.0494800 0.0414101 Leave Link 202 at Fri Feb 5 08:14:56 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9411.4199775715 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3441381158 Hartrees. Nuclear repulsion after empirical dispersion term = 9411.0758394557 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 08:14:57 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.71D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5771543091 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 08:21:15 2016, MaxMem= 2147483648 cpu: 3018.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 08:21:16 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000044 0.000411 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000007 0.000384 -0.003653 Ang= -0.42 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.01D-01 Max alpha theta= 1.741 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Feb 5 08:21:31 2016, MaxMem= 2147483648 cpu: 115.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00912762459 DIIS: error= 8.81D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00912762459 IErMin= 1 ErrMin= 8.81D-06 ErrMax= 8.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 8.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 394.010 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=8.40D-04 OVMax= 5.65D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -4630.00904602430 Delta-E= 0.000081600290 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00904602430 IErMin= 1 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=8.40D-04 DE= 8.16D-05 OVMax= 7.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.49D-06 CP: 1.00D+00 E= -4630.00904675060 Delta-E= -0.000000726299 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00904675060 IErMin= 2 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D+00 0.744D+00 Coeff: 0.256D+00 0.744D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=1.17D-04 DE=-7.26D-07 OVMax= 5.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 1.00D+00 1.01D+00 E= -4630.00904653572 Delta-E= 0.000000214881 Rises=F Damp=F DIIS: error= 8.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00904675060 IErMin= 2 ErrMin= 4.79D-06 ErrMax= 8.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-01 0.586D+00 0.385D+00 Coeff: 0.299D-01 0.586D+00 0.385D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=8.63D-05 DE= 2.15D-07 OVMax= 3.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.03D+00 4.85D-01 E= -4630.00904691142 Delta-E= -0.000000375698 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00904691142 IErMin= 4 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-02 0.369D+00 0.291D+00 0.347D+00 Coeff: -0.756D-02 0.369D+00 0.291D+00 0.347D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=2.45D-05 DE=-3.76D-07 OVMax= 9.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.03D+00 5.24D-01 5.30D-01 E= -4630.00904696619 Delta-E= -0.000000054768 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00904696619 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-02 0.203D+00 0.162D+00 0.244D+00 0.399D+00 Coeff: -0.730D-02 0.203D+00 0.162D+00 0.244D+00 0.399D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=6.77D-06 DE=-5.48D-08 OVMax= 2.71D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 1.03D+00 5.08D-01 5.58D-01 7.21D-01 E= -4630.00904697065 Delta-E= -0.000000004469 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00904697065 IErMin= 6 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.849D-01 0.674D-01 0.117D+00 0.285D+00 0.450D+00 Coeff: -0.392D-02 0.849D-01 0.674D-01 0.117D+00 0.285D+00 0.450D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.64D-06 DE=-4.47D-09 OVMax= 7.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.03D+00 5.07D-01 5.51D-01 7.74D-01 CP: 7.51D-01 E= -4630.00904697106 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00904697106 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 5.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.313D-01 0.246D-01 0.473D-01 0.140D+00 0.320D+00 Coeff-Com: 0.438D+00 Coeff: -0.168D-02 0.313D-01 0.246D-01 0.473D-01 0.140D+00 0.320D+00 Coeff: 0.438D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=7.40D-09 MaxDP=6.65D-07 DE=-4.09D-10 OVMax= 2.94D-06 SCF Done: E(RB97D) = -4630.00904697 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0026 KE= 4.617924018309D+03 PE=-2.975477737891D+04 EE= 1.109576847417D+04 Leave Link 502 at Fri Feb 5 08:33:23 2016, MaxMem= 2147483648 cpu: 5663.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 08:33:25 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 08:33:25 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 08:36:02 2016, MaxMem= 2147483648 cpu: 1247.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 7.10323401D-02 1.21050510D-01 3.78922597D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000427106 0.000060271 0.000300180 2 15 -0.000105832 0.000458529 0.000153990 3 6 -0.000264395 0.000147834 0.000013010 4 6 0.000025395 -0.000226246 -0.000082849 5 6 -0.000066887 0.000038679 0.000061475 6 1 0.000006259 -0.000050946 0.000050533 7 6 0.000003388 -0.000020020 0.000008041 8 6 0.000126549 0.000026456 -0.000014546 9 1 0.000005338 -0.000025168 -0.000001758 10 6 0.000140138 0.000065016 0.000059327 11 6 0.000048921 -0.000034807 -0.000086831 12 1 -0.000015827 -0.000048015 0.000007847 13 6 0.000134507 0.000110996 0.000056652 14 1 -0.000007595 0.000019119 -0.000126868 15 1 0.000035090 -0.000013233 0.000024634 16 1 -0.000039871 -0.000032587 -0.000013435 17 6 -0.000194848 0.000098139 0.000094622 18 1 -0.000000211 -0.000000057 -0.000042562 19 1 -0.000033594 0.000013863 -0.000005743 20 1 -0.000204557 0.000066425 -0.000018747 21 6 -0.000014625 -0.000049074 0.000045765 22 1 -0.000003321 0.000005681 -0.000036709 23 6 -0.000063929 0.000070056 0.000100833 24 1 -0.000018424 0.000012857 -0.000039711 25 1 -0.000170465 0.000137094 0.000105651 26 1 -0.000020300 0.000009298 -0.000019370 27 6 0.000016138 0.000009036 -0.000018262 28 1 0.000002003 -0.000002233 -0.000004401 29 1 -0.000003654 0.000030326 0.000009331 30 1 0.000089692 0.000023219 0.000133856 31 6 -0.000133432 0.000058948 0.000287710 32 6 0.000094887 -0.000163248 0.000006967 33 6 -0.000014658 0.000121885 0.000025159 34 1 0.000058718 0.000016838 -0.000036388 35 6 0.000012327 0.000049971 0.000086720 36 6 0.000015490 -0.000077270 -0.000180451 37 1 -0.000042643 0.000093113 0.000053021 38 6 0.000003775 0.000218684 -0.000144892 39 6 0.000246797 0.000013399 0.000065553 40 1 -0.000148736 -0.000042320 -0.000004078 41 6 -0.000263595 -0.000001297 -0.000038031 42 1 0.000018686 -0.000042164 -0.000081277 43 1 0.000001774 0.000016927 -0.000050420 44 1 0.000007850 -0.000039398 0.000019853 45 6 0.000031895 0.000045529 0.000001016 46 1 0.000003179 0.000019987 -0.000042596 47 1 -0.000007920 0.000001854 -0.000029548 48 1 0.000003516 -0.000012644 0.000021467 49 6 -0.000093760 -0.000273443 -0.000165918 50 1 0.000057425 -0.000052414 -0.000211452 51 6 0.000034077 0.000121110 0.000217814 52 1 -0.000018521 -0.000024618 -0.000031882 53 1 0.000009881 -0.000024586 0.000049252 54 1 -0.000056930 0.000063485 -0.000083965 55 6 0.000102461 -0.000040126 0.000260452 56 1 0.000042097 -0.000157147 -0.000135683 57 1 -0.000000594 0.000019228 0.000024042 58 1 -0.000187433 0.000019692 -0.000157959 59 6 0.000248943 -0.000366818 0.000182267 60 6 0.000072106 0.000133054 -0.000051807 61 6 -0.000057323 -0.000018069 -0.000094249 62 1 -0.000015508 0.000010631 0.000045196 63 6 -0.000015901 -0.000011044 0.000021230 64 6 0.000183445 0.000100341 0.000169412 65 1 0.000019930 -0.000096340 -0.000004014 66 6 -0.000209752 0.000097276 -0.000017410 67 6 -0.000050442 -0.000041997 -0.000178252 68 1 0.000036693 -0.000059233 -0.000024353 69 6 -0.000066336 0.000057778 0.000093202 70 1 -0.000022488 0.000015698 0.000004956 71 1 -0.000030410 -0.000018568 -0.000017419 72 1 0.000026464 -0.000029297 0.000033342 73 6 -0.000044237 0.000069458 -0.000004043 74 1 0.000003932 0.000016631 -0.000029768 75 1 0.000011684 0.000003160 0.000034646 76 1 0.000003384 -0.000015142 -0.000014721 77 6 -0.000043655 0.000035459 -0.000677876 78 1 -0.000100751 0.000276115 0.000395430 79 6 -0.000186846 0.000034676 0.000157879 80 1 0.000144612 -0.000092850 -0.000040110 81 1 -0.000054998 -0.000052811 0.000007337 82 1 -0.000006529 -0.000022586 0.000012597 83 6 0.000141542 -0.000133440 0.000027623 84 1 -0.000059351 -0.000020651 -0.000020557 85 1 0.000268089 -0.000115877 -0.000028631 86 1 0.000015863 -0.000040850 0.000030088 87 6 -0.000024989 -0.000176518 -0.000178667 88 6 -0.000080169 -0.000021679 0.000062526 89 6 -0.000022733 -0.000050096 -0.000064512 90 1 0.000004173 0.000025186 0.000018847 91 6 -0.000036216 0.000042540 -0.000003226 92 6 0.000081898 -0.000065249 0.000054776 93 1 -0.000018755 0.000025726 0.000014801 94 6 -0.000041034 0.000105341 0.000010617 95 6 -0.000078436 -0.000013896 -0.000174501 96 1 0.000114290 -0.000199766 -0.000077492 97 6 0.000106920 -0.000105557 0.000100214 98 1 0.000005092 0.000048577 0.000104560 99 1 0.000042832 -0.000015738 -0.000091612 100 1 0.000000967 0.000025032 0.000006379 101 6 0.000061421 0.000031858 0.000019207 102 1 -0.000017232 0.000013540 -0.000066417 103 1 0.000033323 -0.000001723 0.000045015 104 1 0.000010501 -0.000004416 0.000034077 105 6 0.000055738 -0.000018530 0.000127000 106 1 0.000173546 0.000016156 0.000011860 107 6 -0.000038927 -0.000039534 -0.000142015 108 1 -0.000008559 0.000029537 -0.000014208 109 1 -0.000027232 -0.000011195 0.000006137 110 1 0.000025899 0.000036359 0.000000514 111 6 0.000012657 -0.000094911 -0.000130718 112 1 0.000052048 -0.000014212 0.000057566 113 1 -0.000055534 0.000004320 -0.000023205 114 1 0.000081020 0.000002102 -0.000062892 115 32 -0.000246243 -0.000089642 -0.000061669 116 1 -0.000001432 0.000019143 0.000008074 117 1 0.000018025 -0.000016803 -0.000010500 118 1 -0.000018120 0.000013258 -0.000036821 119 1 0.000014300 -0.000044403 0.000005843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677876 RMS 0.000103506 Leave Link 716 at Fri Feb 5 08:36:02 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001769802 RMS 0.000227503 Search for a local minimum. Step number 19 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22750D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00233 0.00237 0.00241 0.00254 0.00279 Eigenvalues --- 0.00308 0.00315 0.00340 0.00373 0.00397 Eigenvalues --- 0.00405 0.00429 0.00472 0.00579 0.00901 Eigenvalues --- 0.01072 0.01182 0.01214 0.01229 0.01262 Eigenvalues --- 0.01273 0.01298 0.01327 0.01361 0.01411 Eigenvalues --- 0.01509 0.01701 0.01762 0.01833 0.01906 Eigenvalues --- 0.01965 0.01983 0.02004 0.02100 0.02114 Eigenvalues --- 0.02128 0.02130 0.02134 0.02140 0.02144 Eigenvalues --- 0.02157 0.02168 0.02174 0.02175 0.02183 Eigenvalues --- 0.02194 0.02203 0.02207 0.02210 0.02225 Eigenvalues --- 0.03292 0.03345 0.03449 0.03567 0.03634 Eigenvalues --- 0.03664 0.03759 0.03908 0.04053 0.04627 Eigenvalues --- 0.04676 0.04818 0.04846 0.04859 0.04893 Eigenvalues --- 0.04937 0.04998 0.05014 0.05121 0.05245 Eigenvalues --- 0.05303 0.05362 0.05371 0.05385 0.05387 Eigenvalues --- 0.05390 0.05391 0.05392 0.05408 0.05436 Eigenvalues --- 0.05437 0.05443 0.05451 0.05457 0.05468 Eigenvalues --- 0.05483 0.05497 0.05511 0.05546 0.05546 Eigenvalues --- 0.05560 0.05563 0.05570 0.05583 0.05587 Eigenvalues --- 0.05592 0.05597 0.05604 0.05609 0.05613 Eigenvalues --- 0.05622 0.05639 0.05644 0.05656 0.05674 Eigenvalues --- 0.05701 0.05718 0.05959 0.06327 0.07093 Eigenvalues --- 0.08516 0.08936 0.10627 0.11918 0.12753 Eigenvalues --- 0.14230 0.15703 0.15804 0.15954 0.15983 Eigenvalues --- 0.15986 0.15994 0.15995 0.15996 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 --- 0.16000 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 0.16003 0.16007 Eigenvalues --- 0.16008 0.16018 0.16026 0.16034 0.16162 Eigenvalues --- 0.16340 0.16416 0.16483 0.16655 0.16712 Eigenvalues --- 0.16868 0.17065 0.17852 0.18101 0.18140 Eigenvalues --- 0.18290 0.18381 0.18534 0.18725 0.18798 Eigenvalues --- 0.19078 0.19526 0.20544 0.21351 0.21774 Eigenvalues --- 0.21997 0.22030 0.22074 0.22113 0.22156 Eigenvalues --- 0.22563 0.23241 0.23385 0.23418 0.23424 Eigenvalues --- 0.23892 0.24333 0.24491 0.24670 0.24719 Eigenvalues --- 0.24785 0.24829 0.24867 0.24907 0.24935 Eigenvalues --- 0.24951 0.27523 0.28048 0.28088 0.28170 Eigenvalues --- 0.28191 0.28212 0.28221 0.28281 0.28298 Eigenvalues --- 0.28343 0.28362 0.28441 0.28513 0.28552 Eigenvalues --- 0.28570 0.28669 0.28886 0.28999 0.29216 Eigenvalues --- 0.29250 0.29420 0.29482 0.29537 0.30083 Eigenvalues --- 0.30884 0.31280 0.31490 0.31768 0.33679 Eigenvalues --- 0.33763 0.33789 0.33809 0.33827 0.33838 Eigenvalues --- 0.33844 0.33850 0.33864 0.33867 0.33869 Eigenvalues --- 0.33872 0.33876 0.33877 0.33887 0.33899 Eigenvalues --- 0.33903 0.33908 0.33919 0.33925 0.33935 Eigenvalues --- 0.33940 0.33945 0.33948 0.33949 0.33957 Eigenvalues --- 0.33975 0.33980 0.33987 0.33988 0.33993 Eigenvalues --- 0.33998 0.34009 0.34030 0.34038 0.34062 Eigenvalues --- 0.34081 0.34126 0.34153 0.34177 0.34196 Eigenvalues --- 0.34225 0.34251 0.34286 0.34303 0.34308 Eigenvalues --- 0.34360 0.34364 0.34447 0.34482 0.34654 Eigenvalues --- 0.34731 0.34941 0.34986 0.34993 0.35004 Eigenvalues --- 0.35026 0.35044 0.35081 0.35100 0.35114 Eigenvalues --- 0.35128 0.35247 0.35254 0.35356 0.35557 Eigenvalues --- 0.36455 0.38522 0.39408 0.39627 0.39921 Eigenvalues --- 0.40003 0.41213 0.41938 0.42816 0.43083 Eigenvalues --- 0.43169 0.43394 0.45228 0.45354 0.45414 Eigenvalues --- 0.45423 0.45448 0.45536 0.45678 0.46372 Eigenvalues --- 0.46868 0.46965 0.47070 0.47180 0.48472 Eigenvalues --- 0.53451 0.56831 0.73453 1.08103 2.09683 Eigenvalues --- 2.76535 RFO step: Lambda=-1.88654575D-04 EMin= 1.80792733D-03 Quartic linear search produced a step of 0.02693. Iteration 1 RMS(Cart)= 0.04241454 RMS(Int)= 0.00032840 Iteration 2 RMS(Cart)= 0.00082882 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000588 ITry= 1 IFail=0 DXMaxC= 1.75D-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 3.52047 0.00050 -0.00001 -0.00071 -0.00071 3.51976 R2 3.51694 0.00010 0.00000 0.00022 0.00022 3.51716 R3 4.55975 0.00033 -0.00003 -0.01079 -0.01082 4.54893 R4 3.52576 -0.00010 -0.00001 -0.00381 -0.00382 3.52194 R5 3.57304 0.00065 0.00000 0.00309 0.00309 3.57613 R6 4.64566 0.00012 -0.00003 -0.01201 -0.01205 4.63361 R7 2.70665 0.00029 0.00000 -0.00119 -0.00119 2.70545 R8 2.68634 0.00045 0.00000 0.00028 0.00028 2.68662 R9 2.64321 0.00008 0.00000 0.00126 0.00127 2.64448 R10 2.90279 0.00018 0.00001 0.00210 0.00211 2.90489 R11 2.05427 -0.00006 0.00000 0.00030 0.00030 2.05457 R12 2.63411 -0.00023 0.00000 0.00024 0.00024 2.63435 R13 2.62392 -0.00025 0.00000 0.00013 0.00013 2.62405 R14 2.05800 -0.00002 0.00000 0.00046 0.00047 2.05846 R15 2.05574 0.00001 0.00000 0.00046 0.00047 2.05621 R16 2.65486 -0.00008 0.00000 0.00072 0.00072 2.65558 R17 2.88697 -0.00022 0.00000 -0.00044 -0.00044 2.88653 R18 2.07411 0.00000 0.00000 -0.00003 -0.00003 2.07408 R19 2.91725 -0.00010 0.00000 -0.00083 -0.00083 2.91642 R20 2.91521 0.00014 0.00000 0.00105 0.00106 2.91626 R21 2.06841 0.00000 0.00000 0.00077 0.00077 2.06918 R22 2.07717 -0.00003 0.00000 0.00013 0.00013 2.07730 R23 2.07651 0.00002 0.00000 0.00061 0.00061 2.07712 R24 2.07524 -0.00001 0.00000 0.00022 0.00022 2.07546 R25 2.07479 0.00001 0.00000 0.00035 0.00035 2.07513 R26 2.07151 -0.00015 0.00000 -0.00099 -0.00099 2.07052 R27 2.06942 0.00003 0.00001 0.00148 0.00149 2.07091 R28 2.91991 -0.00004 0.00000 0.00006 0.00006 2.91997 R29 2.91459 -0.00007 0.00000 0.00011 0.00011 2.91470 R30 2.06901 0.00001 0.00000 0.00067 0.00067 2.06968 R31 2.07211 -0.00017 0.00000 -0.00030 -0.00030 2.07181 R32 2.07404 0.00000 0.00000 0.00026 0.00026 2.07431 R33 2.07721 -0.00001 0.00000 0.00051 0.00051 2.07772 R34 2.07417 -0.00002 0.00000 0.00035 0.00035 2.07452 R35 2.06178 -0.00016 0.00000 0.00072 0.00073 2.06251 R36 2.69985 0.00013 0.00001 0.00283 0.00284 2.70269 R37 2.69370 0.00005 0.00000 0.00083 0.00084 2.69453 R38 2.65001 -0.00016 0.00001 0.00097 0.00097 2.65098 R39 2.86615 -0.00003 0.00000 0.00059 0.00059 2.86675 R40 2.05305 0.00002 0.00000 0.00042 0.00042 2.05348 R41 2.63138 -0.00005 0.00000 0.00006 0.00006 2.63144 R42 2.62751 -0.00010 0.00000 0.00054 0.00054 2.62804 R43 2.05731 -0.00001 0.00000 0.00055 0.00055 2.05787 R44 2.05660 0.00005 0.00000 0.00100 0.00100 2.05760 R45 2.64876 -0.00007 0.00000 0.00008 0.00008 2.64884 R46 2.88834 -0.00021 -0.00001 -0.00350 -0.00351 2.88483 R47 2.12085 -0.00011 0.00000 -0.00068 -0.00069 2.12016 R48 2.89941 -0.00010 0.00000 -0.00045 -0.00046 2.89895 R49 2.91875 0.00005 0.00000 -0.00082 -0.00083 2.91792 R50 2.06463 -0.00006 0.00000 -0.00022 -0.00022 2.06441 R51 2.06948 0.00002 0.00000 0.00056 0.00056 2.07005 R52 2.07678 0.00002 0.00000 0.00004 0.00004 2.07682 R53 2.07588 0.00000 0.00000 0.00034 0.00034 2.07622 R54 2.07430 0.00001 0.00000 0.00043 0.00043 2.07474 R55 2.07231 -0.00002 0.00000 0.00071 0.00072 2.07303 R56 2.05587 0.00002 0.00000 0.00142 0.00142 2.05730 R57 2.91655 -0.00010 0.00000 -0.00073 -0.00073 2.91582 R58 2.90967 0.00000 0.00000 -0.00028 -0.00028 2.90939 R59 2.07453 0.00002 0.00000 0.00073 0.00073 2.07527 R60 2.07653 -0.00002 0.00000 0.00046 0.00046 2.07699 R61 2.07577 -0.00003 0.00000 0.00023 0.00023 2.07600 R62 2.07584 0.00008 0.00000 0.00137 0.00137 2.07722 R63 2.07538 0.00002 0.00000 0.00049 0.00049 2.07587 R64 2.06863 -0.00024 0.00000 -0.00168 -0.00168 2.06695 R65 2.68457 -0.00016 -0.00001 -0.00226 -0.00226 2.68231 R66 2.69157 0.00003 0.00000 0.00161 0.00161 2.69318 R67 2.65158 -0.00015 0.00000 -0.00007 -0.00007 2.65151 R68 2.89104 -0.00010 0.00000 -0.00118 -0.00118 2.88985 R69 2.05777 0.00000 0.00000 0.00059 0.00059 2.05836 R70 2.62769 -0.00016 0.00001 0.00120 0.00121 2.62890 R71 2.63802 -0.00004 0.00001 0.00148 0.00149 2.63951 R72 2.05750 -0.00002 0.00000 0.00052 0.00052 2.05801 R73 2.05431 -0.00009 0.00000 0.00077 0.00078 2.05509 R74 2.64550 0.00019 0.00000 0.00090 0.00091 2.64641 R75 2.87809 -0.00011 0.00000 0.00073 0.00073 2.87882 R76 2.06433 0.00000 0.00000 0.00055 0.00055 2.06488 R77 2.90864 -0.00012 0.00000 -0.00122 -0.00122 2.90742 R78 2.91774 0.00000 0.00000 0.00021 0.00021 2.91795 R79 2.06787 0.00000 0.00000 0.00111 0.00112 2.06899 R80 2.07620 0.00000 0.00000 0.00041 0.00042 2.07662 R81 2.07669 0.00000 0.00000 0.00032 0.00033 2.07702 R82 2.07504 0.00001 0.00000 0.00065 0.00065 2.07569 R83 2.07665 0.00002 0.00000 0.00058 0.00058 2.07723 R84 2.07433 -0.00002 0.00000 0.00047 0.00047 2.07480 R85 2.11069 -0.00033 -0.00001 -0.00355 -0.00356 2.10713 R86 2.91198 0.00014 0.00000 0.00130 0.00131 2.91329 R87 2.90079 -0.00028 0.00000 0.00116 0.00116 2.90195 R88 2.07055 0.00006 0.00000 0.00060 0.00060 2.07115 R89 2.06710 0.00004 0.00000 0.00118 0.00118 2.06828 R90 2.07676 -0.00002 0.00001 0.00121 0.00122 2.07797 R91 2.07553 -0.00004 0.00001 0.00112 0.00112 2.07666 R92 2.07058 -0.00026 0.00000 -0.00028 -0.00028 2.07031 R93 2.07349 -0.00001 0.00000 0.00070 0.00070 2.07420 R94 2.69534 0.00034 0.00000 0.00070 0.00070 2.69604 R95 2.69943 0.00041 0.00000 0.00045 0.00045 2.69989 R96 2.64526 -0.00001 0.00000 0.00092 0.00092 2.64619 R97 2.88484 -0.00021 0.00000 -0.00143 -0.00143 2.88341 R98 2.05696 -0.00001 0.00000 0.00118 0.00118 2.05814 R99 2.62845 -0.00020 0.00000 0.00055 0.00056 2.62900 R100 2.62838 -0.00021 0.00000 0.00072 0.00072 2.62910 R101 2.05804 -0.00002 0.00000 0.00051 0.00051 2.05854 R102 2.05652 -0.00002 0.00000 0.00095 0.00095 2.05748 R103 2.65404 0.00000 0.00000 0.00097 0.00097 2.65501 R104 2.89064 0.00007 0.00000 -0.00030 -0.00030 2.89034 R105 2.06663 -0.00024 0.00000 -0.00170 -0.00170 2.06493 R106 2.90886 -0.00010 0.00000 0.00017 0.00018 2.90903 R107 2.91314 0.00007 0.00000 0.00010 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-0.00625 -0.00627 -1.03036 D292 -3.11478 -0.00007 -0.00001 -0.00501 -0.00502 -3.11981 D293 1.08479 -0.00006 -0.00001 -0.00424 -0.00426 1.08054 D294 1.04957 -0.00002 -0.00001 -0.00241 -0.00242 1.04715 D295 -1.04112 0.00001 0.00000 -0.00117 -0.00117 -1.04229 D296 -3.12473 0.00002 0.00000 -0.00040 -0.00040 -3.12514 D297 3.08112 0.00004 0.00000 -0.00030 -0.00030 3.08082 D298 0.99043 0.00007 0.00000 0.00094 0.00095 0.99137 D299 -1.09318 0.00007 0.00000 0.00171 0.00172 -1.09147 D300 -1.12115 -0.00003 -0.00003 -0.01250 -0.01254 -1.13369 D301 3.08036 -0.00002 -0.00003 -0.01309 -0.01313 3.06723 D302 0.99266 -0.00004 -0.00003 -0.01329 -0.01333 0.97933 D303 3.06465 -0.00006 -0.00003 -0.01546 -0.01549 3.04916 D304 0.98298 -0.00005 -0.00004 -0.01605 -0.01609 0.96689 D305 -1.10472 -0.00007 -0.00003 -0.01625 -0.01629 -1.12101 D306 1.04306 0.00005 -0.00003 -0.01320 -0.01322 1.02984 D307 -1.03862 0.00006 -0.00003 -0.01379 -0.01381 -1.05243 D308 -3.12632 0.00004 -0.00003 -0.01399 -0.01401 -3.14033 Item Value Threshold Converged? Maximum Force 0.001770 0.000015 NO RMS Force 0.000228 0.000010 NO Maximum Displacement 0.174973 0.000060 NO RMS Displacement 0.042625 0.000040 NO Predicted change in Energy=-9.906537D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 08:36:07 2016, MaxMem= 2147483648 cpu: 33.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 6.36D-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 -2.141036 -0.215872 0.950811 2 15 0 1.495927 -0.248042 -0.511333 3 6 0 -2.523173 -1.217524 -0.572298 4 6 0 -3.066870 -2.518024 -0.321785 5 6 0 -3.617604 -3.241818 -1.385329 6 1 0 -4.050049 -4.222220 -1.201280 7 6 0 -3.625167 -2.731518 -2.682590 8 6 0 -3.026524 -1.504131 -2.934228 9 1 0 -3.001029 -1.123189 -3.953145 10 6 0 -2.449060 -0.736887 -1.908234 11 6 0 -3.107209 -3.153193 1.077476 12 1 0 -2.252624 -2.766578 1.647426 13 6 0 -4.383039 -2.751851 1.847519 14 1 0 -4.403276 -1.675825 2.049261 15 1 0 -4.425110 -3.281479 2.809857 16 1 0 -5.275284 -3.020640 1.264587 17 6 0 -2.983002 -4.691385 1.069550 18 1 0 -3.897198 -5.169066 0.692322 19 1 0 -2.832544 -5.044385 2.098436 20 1 0 -2.141090 -5.034613 0.458093 21 6 0 -1.749330 0.552964 -2.332350 22 1 0 -1.217757 0.956305 -1.463041 23 6 0 -0.712091 0.271304 -3.442482 24 1 0 0.048472 -0.441207 -3.105735 25 1 0 -0.214742 1.207046 -3.723590 26 1 0 -1.199168 -0.124595 -4.342988 27 6 0 -2.738887 1.617979 -2.847609 28 1 0 -3.277869 1.237158 -3.727004 29 1 0 -2.187917 2.517818 -3.150700 30 1 0 -3.469616 1.903098 -2.088684 31 6 0 -2.832300 1.492112 0.688092 32 6 0 -2.078425 2.677243 0.957572 33 6 0 -2.640545 3.929786 0.669271 34 1 0 -2.054744 4.828115 0.844364 35 6 0 -3.944291 4.047841 0.194545 36 6 0 -4.716879 2.900716 0.048738 37 1 0 -5.755455 2.986876 -0.266702 38 6 0 -4.198023 1.622993 0.299732 39 6 0 -0.744029 2.641077 1.678278 40 1 0 -0.144145 1.817354 1.208839 41 6 0 0.138097 3.891586 1.571405 42 1 0 0.254499 4.220423 0.536158 43 1 0 1.132451 3.666948 1.972337 44 1 0 -0.291423 4.714950 2.159109 45 6 0 -0.963633 2.284928 3.164605 46 1 0 -1.526273 3.097551 3.644391 47 1 0 -0.000579 2.170047 3.679115 48 1 0 -1.537547 1.357067 3.279067 49 6 0 -5.182862 0.460315 0.206264 50 1 0 -4.651358 -0.471918 0.389729 51 6 0 -6.251744 0.585838 1.311948 52 1 0 -5.782718 0.632917 2.303819 53 1 0 -6.926196 -0.281547 1.284224 54 1 0 -6.853691 1.494697 1.175953 55 6 0 -5.836472 0.328197 -1.181414 56 1 0 -6.410904 1.229091 -1.439661 57 1 0 -6.526321 -0.526682 -1.182957 58 1 0 -5.080538 0.159799 -1.953790 59 6 0 2.726617 -1.641798 -0.383514 60 6 0 4.008988 -1.479536 -0.969980 61 6 0 4.975200 -2.479941 -0.784611 62 1 0 5.965668 -2.336436 -1.214508 63 6 0 4.688900 -3.645975 -0.081967 64 6 0 3.388311 -3.861059 0.379731 65 1 0 3.143183 -4.803524 0.863819 66 6 0 2.391664 -2.891183 0.214772 67 6 0 4.372805 -0.308680 -1.883939 68 1 0 3.494913 0.332676 -1.993187 69 6 0 5.516861 0.560826 -1.334209 70 1 0 5.249608 0.999742 -0.367436 71 1 0 5.739019 1.377650 -2.034941 72 1 0 6.431418 -0.035628 -1.208227 73 6 0 4.707628 -0.826011 -3.299759 74 1 0 5.609732 -1.452608 -3.290434 75 1 0 4.889057 0.022518 -3.974573 76 1 0 3.879953 -1.424580 -3.702417 77 6 0 0.945004 -3.257994 0.520382 78 1 0 0.436290 -2.352245 0.925550 79 6 0 0.228737 -3.603236 -0.800392 80 1 0 0.340494 -2.788487 -1.524906 81 1 0 -0.841033 -3.774961 -0.645465 82 1 0 0.681449 -4.509888 -1.227227 83 6 0 0.740564 -4.349553 1.581001 84 1 0 1.072458 -5.327189 1.204574 85 1 0 -0.323792 -4.434030 1.826479 86 1 0 1.299143 -4.121939 2.498032 87 6 0 2.489100 1.238250 0.109750 88 6 0 2.444202 2.411586 -0.700617 89 6 0 3.106822 3.572333 -0.282949 90 1 0 3.064171 4.459227 -0.913653 91 6 0 3.826626 3.605825 0.907101 92 6 0 3.896291 2.456961 1.688679 93 1 0 4.479848 2.470124 2.607759 94 6 0 3.246065 1.266985 1.321119 95 6 0 1.741149 2.467003 -2.053696 96 1 0 1.399368 1.455961 -2.288213 97 6 0 0.501473 3.379030 -2.019934 98 1 0 -0.230858 3.034673 -1.280022 99 1 0 0.011160 3.389501 -3.002629 100 1 0 0.784864 4.411572 -1.769521 101 6 0 2.702364 2.896042 -3.180007 102 1 0 3.032662 3.936409 -3.054062 103 1 0 2.194290 2.819223 -4.151431 104 1 0 3.592755 2.255372 -3.200555 105 6 0 3.474159 0.074453 2.251288 106 1 0 2.889526 -0.776501 1.897194 107 6 0 4.952624 -0.370175 2.235957 108 1 0 5.270371 -0.651411 1.227506 109 1 0 5.083358 -1.240081 2.893879 110 1 0 5.603632 0.437240 2.599099 111 6 0 3.037818 0.378842 3.699420 112 1 0 3.659618 1.169032 4.142724 113 1 0 3.146182 -0.523589 4.316879 114 1 0 1.988679 0.696474 3.739279 115 32 0 0.186656 -0.272490 1.561716 116 1 0 4.338529 4.515574 1.218492 117 1 0 -4.075891 -3.301352 -3.494188 118 1 0 -4.363495 5.029304 -0.021944 119 1 0 5.457578 -4.402016 0.071573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762191 0.0493424 0.0413499 Leave Link 202 at Fri Feb 5 08:36:07 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9410.0780478854 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3437963548 Hartrees. Nuclear repulsion after empirical dispersion term = 9409.7342515305 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 08:36:07 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.74D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5778161067 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1508 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 08:42:27 2016, MaxMem= 2147483648 cpu: 3029.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 08:42:28 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001009 -0.001164 -0.001411 Ang= -0.24 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91037949709 Leave Link 401 at Fri Feb 5 08:43:03 2016, MaxMem= 2147483648 cpu: 280.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00204933585 DIIS: error= 6.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00204933585 IErMin= 1 ErrMin= 6.38D-04 ErrMax= 6.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-03 BMatP= 4.00D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.396 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=5.31D-03 OVMax= 1.58D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.68D-05 CP: 1.00D+00 E= -4630.00864123648 Delta-E= -0.006591900625 Rises=F Damp=F DIIS: error= 9.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00864123648 IErMin= 2 ErrMin= 9.95D-05 ErrMax= 9.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 4.00D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01 0.989D+00 Coeff: 0.113D-01 0.989D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=3.07D-03 DE=-6.59D-03 OVMax= 1.24D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 9.65D-01 E= -4630.00841404660 Delta-E= 0.000227189876 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00864123648 IErMin= 2 ErrMin= 9.95D-05 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 4.73D-05 IDIUse=3 WtCom= 3.83D-01 WtEn= 6.17D-01 Coeff-Com: -0.102D-02 0.697D+00 0.304D+00 Coeff-En: 0.000D+00 0.783D+00 0.217D+00 Coeff: -0.390D-03 0.750D+00 0.250D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.62D-03 DE= 2.27D-04 OVMax= 8.65D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.48D-06 CP: 1.00D+00 9.82D-01 4.30D-01 E= -4630.00868708628 Delta-E= -0.000273039681 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00868708628 IErMin= 4 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 4.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.428D+00 0.155D+00 0.418D+00 Coeff: -0.168D-02 0.428D+00 0.155D+00 0.418D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=5.47D-04 DE=-2.73D-04 OVMax= 1.47D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00864928182 Delta-E= 0.000037804464 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00864928182 IErMin= 1 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=5.47D-04 DE= 3.78D-05 OVMax= 1.23D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.74D-06 CP: 1.00D+00 E= -4630.00863954397 Delta-E= 0.000009737854 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00864928182 IErMin= 1 ErrMin= 1.70D-05 ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D+00 0.278D+00 Coeff: 0.722D+00 0.278D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.36D-04 DE= 9.74D-06 OVMax= 1.14D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 9.09D-01 E= -4630.00865098436 Delta-E= -0.000011440394 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00865098436 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D+00 0.189D+00 0.530D+00 Coeff: 0.281D+00 0.189D+00 0.530D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=1.59D-04 DE=-1.14D-05 OVMax= 6.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.27D-07 CP: 1.00D+00 9.30D-01 7.99D-01 E= -4630.00865134888 Delta-E= -0.000000364520 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00865134888 IErMin= 4 ErrMin= 7.09D-06 ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01 0.780D-01 0.441D+00 0.453D+00 Coeff: 0.279D-01 0.780D-01 0.441D+00 0.453D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=7.53D-05 DE=-3.65D-07 OVMax= 3.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 9.41D-01 8.62D-01 4.54D-01 E= -4630.00865164173 Delta-E= -0.000000292854 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00865164173 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.380D-01 0.257D+00 0.299D+00 0.410D+00 Coeff: -0.475D-02 0.380D-01 0.257D+00 0.299D+00 0.410D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=3.40D-05 DE=-2.93D-07 OVMax= 7.28D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.68D-08 CP: 1.00D+00 9.43D-01 8.59D-01 5.23D-01 6.10D-01 E= -4630.00865165807 Delta-E= -0.000000016340 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00865165807 IErMin= 6 ErrMin= 8.84D-07 ErrMax= 8.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.168D-01 0.122D+00 0.148D+00 0.283D+00 0.436D+00 Coeff: -0.535D-02 0.168D-01 0.122D+00 0.148D+00 0.283D+00 0.436D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=9.74D-06 DE=-1.63D-08 OVMax= 2.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 9.43D-01 8.60D-01 5.03D-01 6.84D-01 CP: 7.10D-01 E= -4630.00865165960 Delta-E= -0.000000001524 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00865165960 IErMin= 7 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.754D-02 0.569D-01 0.696D-01 0.152D+00 0.310D+00 Coeff-Com: 0.408D+00 Coeff: -0.309D-02 0.754D-02 0.569D-01 0.696D-01 0.152D+00 0.310D+00 Coeff: 0.408D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.15D-06 DE=-1.52D-09 OVMax= 5.20D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.76D-09 CP: 1.00D+00 9.43D-01 8.60D-01 5.07D-01 6.84D-01 CP: 7.22D-01 7.54D-01 E= -4630.00865166002 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00865166002 IErMin= 8 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.231D-02 0.181D-01 0.223D-01 0.529D-01 0.135D+00 Coeff-Com: 0.276D+00 0.495D+00 Coeff: -0.114D-02 0.231D-02 0.181D-01 0.223D-01 0.529D-01 0.135D+00 Coeff: 0.276D+00 0.495D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=7.89D-07 DE=-4.27D-10 OVMax= 1.65D-06 SCF Done: E(RB97D) = -4630.00865166 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0026 KE= 4.617895295356D+03 PE=-2.975206992119D+04 EE= 1.109443172264D+04 Leave Link 502 at Fri Feb 5 08:58:51 2016, MaxMem= 2147483648 cpu: 7530.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 08:58:53 2016, MaxMem= 2147483648 cpu: 15.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 08:58:53 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 09:01:29 2016, MaxMem= 2147483648 cpu: 1246.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.33671108D-02 1.29566916D-01 4.67873456D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000669135 -0.000214694 0.001303934 2 15 -0.000098180 -0.000037595 0.001260275 3 6 -0.001334970 -0.000713283 -0.000335282 4 6 -0.001219333 0.000412518 0.000096477 5 6 0.000315310 0.000279300 -0.000115955 6 1 0.000110357 -0.000177503 -0.000052604 7 6 0.000111979 -0.000130415 -0.000069340 8 6 -0.000142029 -0.000033142 -0.000064428 9 1 -0.000224251 0.000158184 -0.000249457 10 6 0.000135326 0.000599688 0.000036291 11 6 0.000291669 -0.000254950 -0.000143497 12 1 0.000328557 0.000119897 0.000050418 13 6 -0.000834949 0.000349068 -0.000029146 14 1 0.000165123 0.000544865 -0.000026615 15 1 -0.000038028 0.000054719 0.000073029 16 1 0.000057561 0.000022112 -0.000210931 17 6 -0.000356291 -0.000153445 -0.000209851 18 1 0.000016497 -0.000171557 0.000017728 19 1 0.000021784 -0.000098813 0.000103452 20 1 0.000031716 0.000172273 0.000121108 21 6 -0.000158291 -0.000129539 -0.000346157 22 1 -0.000138058 0.000058671 0.000097268 23 6 0.000487827 -0.000240639 -0.000386585 24 1 0.000102470 0.000145606 -0.000199694 25 1 0.000352065 -0.000156307 -0.000138388 26 1 0.000471239 -0.000155652 -0.000140593 27 6 -0.000059221 -0.000185215 -0.000061716 28 1 0.000057874 -0.000041186 -0.000176529 29 1 -0.000035431 0.000029773 -0.000002966 30 1 -0.000042514 0.000158540 -0.000168706 31 6 0.000313276 -0.000607412 -0.000026472 32 6 -0.000261038 0.000062202 0.000442006 33 6 0.000392607 0.000503259 0.000117329 34 1 -0.000126636 0.000110945 -0.000047550 35 6 -0.000192757 0.000115903 0.000137743 36 6 0.000032218 -0.000301822 0.000131060 37 1 0.000264779 -0.000010143 -0.000075603 38 6 0.000460162 -0.000533695 -0.000568896 39 6 0.000109224 0.000296868 0.000094938 40 1 -0.000134714 -0.000558544 0.000222337 41 6 0.000051376 0.000113799 -0.000407045 42 1 -0.000011923 -0.000100192 0.000219784 43 1 -0.000052558 0.000071734 0.000038189 44 1 -0.000069990 0.000074212 -0.000043792 45 6 -0.000337769 -0.001438254 -0.000968148 46 1 -0.000123379 0.000061203 -0.000020635 47 1 -0.000275123 0.000037462 0.000046754 48 1 -0.000088865 -0.000668544 -0.000756038 49 6 0.000441501 0.001091074 0.000207519 50 1 -0.000004577 -0.000198816 0.000424091 51 6 0.000057128 -0.000126009 -0.000291832 52 1 -0.000084916 0.000004556 0.000172507 53 1 0.000219387 -0.000113461 0.000061953 54 1 0.000081713 0.000080669 0.000050519 55 6 -0.000633061 -0.000044272 -0.000075822 56 1 0.000214578 0.000334546 -0.000023725 57 1 -0.000032298 -0.000146728 0.000087649 58 1 0.000325088 -0.000097777 0.000276873 59 6 -0.000661526 0.000605490 -0.000364984 60 6 0.000188506 0.000089590 -0.000138972 61 6 -0.000014217 0.000230925 0.000228988 62 1 -0.000104806 0.000035382 -0.000176446 63 6 -0.000324568 -0.000107487 0.000017265 64 6 0.000113898 -0.000280329 0.000051007 65 1 0.000299758 -0.000115959 0.000309668 66 6 0.000402613 0.000060612 -0.000044825 67 6 0.000051260 0.000208645 0.000433901 68 1 0.000331175 0.000416780 0.000142668 69 6 0.000100667 -0.000158691 -0.000144111 70 1 0.000259059 0.000055144 0.000555819 71 1 -0.000043416 0.000170524 -0.000045876 72 1 -0.000083974 0.000006355 -0.000068898 73 6 0.000184609 -0.000109206 0.000129086 74 1 -0.000138559 -0.000097948 -0.000042718 75 1 -0.000012995 0.000117438 -0.000036743 76 1 0.000101774 -0.000131775 -0.000075938 77 6 -0.000070371 0.000082391 -0.000283138 78 1 -0.000095163 -0.000059990 -0.000424645 79 6 0.000313497 0.000288309 0.000237294 80 1 -0.000335212 0.000180768 0.000168553 81 1 0.000718199 -0.000043085 -0.000024744 82 1 -0.000183470 -0.000276054 -0.000153283 83 6 0.000443316 -0.000002682 0.000446720 84 1 -0.000142895 -0.000329949 -0.000204038 85 1 -0.000016274 -0.000191257 0.000231076 86 1 -0.000101353 0.000027875 0.000231367 87 6 -0.000266420 -0.000200916 -0.000031635 88 6 0.000143399 -0.000376860 -0.000748765 89 6 0.000142084 0.000011247 -0.000064173 90 1 -0.000091405 0.000282505 -0.000336025 91 6 0.000025969 0.000226772 -0.000059808 92 6 -0.000383281 -0.000348112 0.000060309 93 1 -0.000163008 -0.000116850 0.000401376 94 6 0.000525371 -0.000302837 0.000275617 95 6 -0.000125935 -0.000540952 0.000027259 96 1 -0.000433271 0.000365994 0.000324890 97 6 -0.000295446 -0.000004267 -0.000322053 98 1 0.000136028 0.000073733 0.000348486 99 1 0.000152572 -0.000064612 -0.000092810 100 1 -0.000101296 0.000283849 0.000068526 101 6 0.000120767 0.000019377 0.000464964 102 1 -0.000097870 0.000246856 -0.000051786 103 1 0.000098865 0.000006466 -0.000101375 104 1 -0.000061317 -0.000083639 0.000081676 105 6 -0.000224233 0.000240089 -0.000105064 106 1 -0.000278034 -0.000368235 -0.000206791 107 6 0.000270679 0.000173058 0.000421848 108 1 -0.000250186 -0.000192802 -0.000683052 109 1 -0.000012145 -0.000097584 0.000060791 110 1 -0.000068791 0.000056571 0.000020107 111 6 -0.000101868 0.000157093 -0.000311714 112 1 -0.000290530 0.000310731 0.000017194 113 1 0.000143398 -0.000131915 0.000089930 114 1 0.000026402 -0.000035211 0.000049346 115 32 0.000856740 0.001458359 0.000068027 116 1 -0.000103868 0.000146148 0.000058439 117 1 0.000021977 -0.000130828 -0.000160411 118 1 0.000085568 0.000173284 -0.000033112 119 1 -0.000158823 -0.000132371 0.000058504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458359 RMS 0.000312377 Leave Link 716 at Fri Feb 5 09:01:30 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.006220652 RMS 0.000847167 Search for a local minimum. Step number 20 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84717D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 DE= 3.95D-04 DEPred=-9.91D-05 R=-3.99D+00 Trust test=-3.99D+00 RLast= 2.22D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00233 0.00236 0.00243 0.00255 0.00295 Eigenvalues --- 0.00311 0.00323 0.00363 0.00383 0.00411 Eigenvalues --- 0.00425 0.00450 0.00489 0.00686 0.01039 Eigenvalues --- 0.01109 0.01205 0.01214 0.01229 0.01257 Eigenvalues --- 0.01298 0.01315 0.01334 0.01396 0.01499 Eigenvalues --- 0.01600 0.01692 0.01828 0.01883 0.01913 Eigenvalues --- 0.01961 0.01994 0.02078 0.02109 0.02128 Eigenvalues --- 0.02129 0.02134 0.02138 0.02143 0.02155 Eigenvalues --- 0.02164 0.02171 0.02175 0.02181 0.02186 Eigenvalues --- 0.02199 0.02204 0.02210 0.02225 0.02807 Eigenvalues --- 0.03274 0.03418 0.03512 0.03597 0.03652 Eigenvalues --- 0.03740 0.03807 0.03925 0.04007 0.04520 Eigenvalues --- 0.04770 0.04821 0.04840 0.04850 0.04903 Eigenvalues --- 0.04968 0.04995 0.05001 0.05220 0.05278 Eigenvalues --- 0.05350 0.05358 0.05375 0.05393 0.05393 Eigenvalues --- 0.05395 0.05407 0.05421 0.05427 0.05430 Eigenvalues --- 0.05440 0.05442 0.05443 0.05464 0.05466 Eigenvalues --- 0.05484 0.05487 0.05522 0.05544 0.05547 Eigenvalues --- 0.05559 0.05561 0.05567 0.05583 0.05583 Eigenvalues --- 0.05590 0.05602 0.05610 0.05614 0.05621 Eigenvalues --- 0.05639 0.05644 0.05662 0.05671 0.05695 Eigenvalues --- 0.05716 0.05802 0.06147 0.06643 0.07212 Eigenvalues --- 0.08640 0.08841 0.10355 0.11764 0.12403 Eigenvalues --- 0.14257 0.15723 0.15851 0.15960 0.15985 Eigenvalues --- 0.15986 0.15991 0.15995 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 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 0.16000 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 0.16003 0.16006 0.16009 Eigenvalues --- 0.16020 0.16021 0.16034 0.16119 0.16156 Eigenvalues --- 0.16309 0.16448 0.16480 0.16636 0.16866 Eigenvalues --- 0.16971 0.17085 0.17875 0.18128 0.18154 Eigenvalues --- 0.18265 0.18389 0.18561 0.18754 0.18938 Eigenvalues --- 0.19286 0.19435 0.20613 0.21522 0.21807 Eigenvalues --- 0.22029 0.22074 0.22106 0.22125 0.22208 Eigenvalues --- 0.23118 0.23274 0.23382 0.23419 0.23480 Eigenvalues --- 0.24235 0.24398 0.24581 0.24712 0.24719 Eigenvalues --- 0.24807 0.24830 0.24898 0.24918 0.24946 Eigenvalues --- 0.26668 0.28035 0.28087 0.28114 0.28187 Eigenvalues --- 0.28197 0.28221 0.28244 0.28302 0.28340 Eigenvalues --- 0.28366 0.28425 0.28479 0.28517 0.28577 Eigenvalues --- 0.28673 0.28730 0.28880 0.29025 0.29236 Eigenvalues --- 0.29377 0.29424 0.29538 0.29823 0.30262 Eigenvalues --- 0.30939 0.31386 0.31586 0.33657 0.33764 Eigenvalues --- 0.33784 0.33810 0.33825 0.33839 0.33844 Eigenvalues --- 0.33845 0.33857 0.33867 0.33868 0.33871 Eigenvalues --- 0.33873 0.33877 0.33883 0.33899 0.33900 Eigenvalues --- 0.33906 0.33917 0.33926 0.33933 0.33938 Eigenvalues --- 0.33941 0.33948 0.33949 0.33961 0.33974 Eigenvalues --- 0.33978 0.33982 0.33990 0.33993 0.34002 Eigenvalues --- 0.34014 0.34027 0.34033 0.34062 0.34080 Eigenvalues --- 0.34100 0.34155 0.34176 0.34193 0.34209 Eigenvalues --- 0.34242 0.34269 0.34284 0.34315 0.34331 Eigenvalues --- 0.34358 0.34382 0.34523 0.34649 0.34705 Eigenvalues --- 0.34903 0.34974 0.34986 0.34994 0.35016 Eigenvalues --- 0.35028 0.35073 0.35084 0.35098 0.35115 Eigenvalues --- 0.35177 0.35253 0.35285 0.35615 0.36197 Eigenvalues --- 0.38040 0.39043 0.39348 0.39695 0.39982 Eigenvalues --- 0.40587 0.41783 0.42430 0.42988 0.43107 Eigenvalues --- 0.43193 0.45211 0.45367 0.45422 0.45437 Eigenvalues --- 0.45438 0.45552 0.45699 0.46084 0.46864 Eigenvalues --- 0.46928 0.46992 0.47074 0.47900 0.51578 Eigenvalues --- 0.57806 0.65215 0.81382 1.11282 2.14348 Eigenvalues --- 4.92528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-5.46980599D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -3.95D-04 SmlDif= 1.00D-05 RMS Error= 0.1210398814D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.15725 0.84275 Iteration 1 RMS(Cart)= 0.04144144 RMS(Int)= 0.00026592 Iteration 2 RMS(Cart)= 0.00063498 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000506 ITry= 1 IFail=0 DXMaxC= 1.66D-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 3.51976 -0.00171 0.00060 -0.00102 -0.00042 3.51935 R2 3.51716 0.00135 -0.00019 0.00146 0.00127 3.51843 R3 4.54893 -0.00026 0.00912 -0.00966 -0.00054 4.54838 R4 3.52194 0.00100 0.00322 -0.00256 0.00066 3.52260 R5 3.57613 -0.00051 -0.00261 0.00346 0.00085 3.57698 R6 4.63361 0.00129 0.01015 -0.00851 0.00164 4.63526 R7 2.70545 0.00115 0.00101 -0.00050 0.00051 2.70597 R8 2.68662 -0.00230 -0.00024 -0.00007 -0.00031 2.68631 R9 2.64448 -0.00010 -0.00107 0.00084 -0.00022 2.64425 R10 2.90489 0.00048 -0.00177 0.00191 0.00014 2.90503 R11 2.05457 -0.00020 -0.00025 0.00014 -0.00011 2.05446 R12 2.63435 0.00047 -0.00020 0.00021 0.00000 2.63435 R13 2.62405 0.00008 -0.00011 0.00004 -0.00008 2.62397 R14 2.05846 -0.00020 -0.00039 0.00022 -0.00017 2.05829 R15 2.05621 -0.00030 -0.00039 0.00023 -0.00016 2.05605 R16 2.65558 -0.00049 -0.00061 0.00032 -0.00029 2.65529 R17 2.88653 0.00050 0.00037 -0.00009 0.00028 2.88681 R18 2.07408 0.00019 0.00003 0.00004 0.00007 2.07415 R19 2.91642 0.00037 0.00070 -0.00056 0.00015 2.91657 R20 2.91626 -0.00027 -0.00089 0.00052 -0.00037 2.91589 R21 2.06918 -0.00053 -0.00065 0.00028 -0.00037 2.06881 R22 2.07730 -0.00004 -0.00011 0.00004 -0.00007 2.07723 R23 2.07712 -0.00015 -0.00051 0.00041 -0.00011 2.07701 R24 2.07546 -0.00008 -0.00019 0.00012 -0.00006 2.07540 R25 2.07513 -0.00013 -0.00029 0.00021 -0.00008 2.07505 R26 2.07052 0.00015 0.00083 -0.00071 0.00012 2.07065 R27 2.07091 -0.00017 -0.00126 0.00105 -0.00021 2.07070 R28 2.91997 0.00025 -0.00005 0.00010 0.00004 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-0.00025 -0.00208 -0.00024 -0.00232 2.96213 D193 3.10864 0.00004 0.00494 -0.00384 0.00109 3.10973 D194 -0.16292 -0.00011 0.00217 -0.00342 -0.00126 -0.16418 D195 -0.71573 -0.00011 -0.02568 0.02094 -0.00474 -0.72047 D196 1.29321 0.00019 -0.01317 0.00904 -0.00412 1.28909 D197 -2.77462 -0.00008 -0.02039 0.01553 -0.00485 -2.77947 D198 2.55843 -0.00002 -0.02304 0.02070 -0.00235 2.55609 D199 -1.71581 0.00028 -0.01053 0.00880 -0.00172 -1.71753 D200 0.49954 0.00002 -0.01775 0.01529 -0.00245 0.49709 D201 -1.05602 -0.00020 -0.01858 0.01771 -0.00087 -1.05689 D202 3.13304 -0.00019 -0.01983 0.01886 -0.00098 3.13207 D203 1.05217 -0.00014 -0.01927 0.01840 -0.00087 1.05130 D204 1.03790 0.00006 -0.01877 0.01834 -0.00043 1.03747 D205 -1.05622 0.00007 -0.02002 0.01949 -0.00053 -1.05675 D206 -3.13709 0.00011 -0.01946 0.01903 -0.00042 -3.13752 D207 3.05722 -0.00009 -0.01919 0.01881 -0.00038 3.05683 D208 0.96309 -0.00008 -0.02044 0.01995 -0.00049 0.96260 D209 -1.11778 -0.00003 -0.01988 0.01950 -0.00038 -1.11816 D210 -1.13407 -0.00004 -0.00234 0.00417 0.00183 -1.13224 D211 3.06194 -0.00005 -0.00207 0.00383 0.00176 3.06371 D212 0.96557 -0.00005 -0.00162 0.00336 0.00173 0.96730 D213 3.10171 0.00002 -0.00288 0.00448 0.00160 3.10331 D214 1.01454 0.00001 -0.00261 0.00414 0.00153 1.01607 D215 -1.08184 0.00001 -0.00216 0.00367 0.00150 -1.08034 D216 1.06801 0.00007 -0.00427 0.00551 0.00124 1.06925 D217 -1.01917 0.00006 -0.00400 0.00517 0.00117 -1.01799 D218 -3.11554 0.00006 -0.00355 0.00469 0.00114 -3.11440 D219 -0.93988 -0.00016 -0.02605 0.02633 0.00030 -0.93959 D220 -3.04027 -0.00017 -0.02773 0.02808 0.00036 -3.03991 D221 1.13747 0.00001 -0.02171 0.02263 0.00094 1.13841 D222 1.08883 0.00001 -0.02000 0.02135 0.00133 1.09017 D223 -1.01156 -0.00001 -0.02168 0.02311 0.00140 -1.01015 D224 -3.11700 0.00018 -0.01566 0.01766 0.00198 -3.11502 D225 3.08765 -0.00013 -0.02318 0.02363 0.00046 3.08812 D226 0.98726 -0.00014 -0.02486 0.02538 0.00053 0.98780 D227 -1.11818 0.00004 -0.01884 0.01993 0.00111 -1.11707 D228 -1.21067 0.00012 0.00688 -0.00610 0.00079 -1.20988 D229 3.00107 0.00016 0.00830 -0.00726 0.00104 3.00211 D230 0.89702 0.00021 0.00804 -0.00696 0.00108 0.89810 D231 2.98787 -0.00002 0.00977 -0.00982 -0.00006 2.98780 D232 0.91643 0.00002 0.01118 -0.01098 0.00019 0.91662 D233 -1.18762 0.00007 0.01092 -0.01068 0.00023 -1.18739 D234 0.97911 -0.00022 0.00406 -0.00372 0.00035 0.97945 D235 -1.09234 -0.00018 0.00548 -0.00488 0.00060 -1.09173 D236 3.08680 -0.00013 0.00521 -0.00457 0.00064 3.08744 D237 3.09550 -0.00038 -0.00207 -0.00246 -0.00453 3.09098 D238 -0.08585 -0.00031 0.00221 -0.00770 -0.00548 -0.09133 D239 -0.02911 0.00029 0.00139 -0.00053 0.00086 -0.02825 D240 3.07272 0.00037 0.00567 -0.00577 -0.00010 3.07262 D241 -3.09897 0.00048 0.00586 -0.00058 0.00529 -3.09368 D242 0.09442 0.00000 0.00580 -0.00359 0.00221 0.09663 D243 0.02406 -0.00027 0.00208 -0.00272 -0.00064 0.02342 D244 -3.06573 -0.00074 0.00202 -0.00574 -0.00372 -3.06946 D245 3.14001 0.00001 0.00260 -0.00239 0.00020 3.14022 D246 0.01224 -0.00010 -0.00269 0.00239 -0.00030 0.01194 D247 0.03572 -0.00004 -0.00133 0.00245 0.00112 0.03684 D248 -3.09206 -0.00016 -0.00663 0.00724 0.00062 -3.09144 D249 -0.09512 -0.00002 -0.01908 0.01185 -0.00724 -0.10235 D250 1.96164 -0.00021 -0.02293 0.01475 -0.00818 1.95346 D251 -2.14366 -0.00003 -0.01936 0.01273 -0.00663 -2.15029 D252 3.00780 0.00003 -0.01495 0.00680 -0.00816 2.99964 D253 -1.21864 -0.00016 -0.01880 0.00970 -0.00910 -1.22774 D254 0.95925 0.00003 -0.01523 0.00768 -0.00755 0.95170 D255 0.00995 -0.00012 0.00043 -0.00091 -0.00048 0.00948 D256 3.13979 0.00007 0.00272 -0.00243 0.00029 3.14008 D257 -3.11771 -0.00024 -0.00491 0.00392 -0.00098 -3.11870 D258 0.01212 -0.00005 -0.00262 0.00240 -0.00022 0.01191 D259 3.11377 0.00023 0.00035 0.00069 0.00104 3.11481 D260 -0.01508 0.00014 0.00322 -0.00251 0.00071 -0.01437 D261 -0.01609 0.00004 -0.00193 0.00220 0.00027 -0.01581 D262 3.13825 -0.00005 0.00094 -0.00100 -0.00006 3.13819 D263 -0.00215 0.00006 -0.00446 0.00432 -0.00015 -0.00230 D264 3.09261 0.00045 -0.00457 0.00725 0.00268 3.09529 D265 -3.13110 -0.00003 -0.00160 0.00113 -0.00047 -3.13157 D266 -0.03634 0.00037 -0.00171 0.00407 0.00235 -0.03398 D267 -0.09505 0.00015 -0.00838 0.00379 -0.00458 -0.09963 D268 1.95357 0.00038 -0.00929 0.00494 -0.00435 1.94921 D269 -2.18068 0.00041 -0.00492 0.00047 -0.00445 -2.18513 D270 3.09681 -0.00028 -0.00837 0.00079 -0.00758 3.08923 D271 -1.13776 -0.00005 -0.00928 0.00194 -0.00735 -1.14511 D272 1.01117 -0.00002 -0.00491 -0.00254 -0.00745 1.00373 D273 -1.03749 -0.00010 -0.00160 -0.00125 -0.00285 -1.04034 D274 -3.13021 -0.00004 -0.00262 0.00028 -0.00234 -3.13255 D275 1.06744 0.00000 -0.00125 -0.00102 -0.00227 1.06517 D276 1.01916 -0.00006 -0.00536 0.00177 -0.00359 1.01556 D277 -1.07356 0.00001 -0.00638 0.00329 -0.00309 -1.07665 D278 3.12409 0.00004 -0.00501 0.00199 -0.00302 3.12107 D279 3.05746 -0.00022 -0.00680 0.00242 -0.00438 3.05308 D280 0.96475 -0.00015 -0.00782 0.00395 -0.00387 0.96087 D281 -1.12079 -0.00012 -0.00646 0.00265 -0.00381 -1.12460 D282 -1.16391 0.00004 -0.00354 0.00445 0.00091 -1.16299 D283 3.03416 0.00005 -0.00309 0.00402 0.00093 3.03510 D284 0.94097 0.00003 -0.00269 0.00346 0.00077 0.94174 D285 3.06751 -0.00013 -0.00349 0.00498 0.00149 3.06900 D286 0.98240 -0.00012 -0.00305 0.00455 0.00151 0.98391 D287 -1.11080 -0.00014 -0.00265 0.00399 0.00134 -1.10946 D288 1.02580 0.00011 -0.00164 0.00408 0.00244 1.02824 D289 -1.05932 0.00012 -0.00119 0.00366 0.00246 -1.05685 D290 3.13068 0.00010 -0.00080 0.00309 0.00229 3.13297 D291 -1.03036 0.00011 0.00528 -0.00420 0.00108 -1.02928 D292 -3.11981 0.00011 0.00423 -0.00317 0.00106 -3.11875 D293 1.08054 0.00011 0.00359 -0.00265 0.00094 1.08147 D294 1.04715 0.00007 0.00204 -0.00095 0.00109 1.04824 D295 -1.04229 0.00007 0.00099 0.00007 0.00107 -1.04123 D296 -3.12514 0.00007 0.00034 0.00060 0.00094 -3.12419 D297 3.08082 -0.00019 0.00025 0.00045 0.00070 3.08152 D298 0.99137 -0.00019 -0.00080 0.00147 0.00067 0.99205 D299 -1.09147 -0.00019 -0.00145 0.00200 0.00055 -1.09092 D300 -1.13369 -0.00011 0.01057 -0.01102 -0.00045 -1.13414 D301 3.06723 -0.00006 0.01107 -0.01126 -0.00018 3.06705 D302 0.97933 -0.00009 0.01124 -0.01163 -0.00039 0.97894 D303 3.04916 0.00009 0.01306 -0.01362 -0.00056 3.04860 D304 0.96689 0.00014 0.01356 -0.01385 -0.00030 0.96659 D305 -1.12101 0.00012 0.01373 -0.01423 -0.00050 -1.12152 D306 1.02984 0.00000 0.01114 -0.01181 -0.00067 1.02917 D307 -1.05243 0.00004 0.01164 -0.01204 -0.00041 -1.05284 D308 -3.14033 0.00002 0.01181 -0.01242 -0.00062 -3.14095 Item Value Threshold Converged? Maximum Force 0.006221 0.000015 NO RMS Force 0.000847 0.000010 NO Maximum Displacement 0.165919 0.000060 NO RMS Displacement 0.041404 0.000040 NO Predicted change in Energy=-4.799826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 09:01:34 2016, MaxMem= 2147483648 cpu: 32.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 9.17D-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 -2.140610 -0.206238 0.962940 2 15 0 1.490581 -0.252068 -0.506903 3 6 0 -2.532298 -1.226548 -0.545014 4 6 0 -3.080068 -2.522435 -0.278428 5 6 0 -3.623153 -3.261461 -1.335253 6 1 0 -4.056801 -4.239073 -1.139881 7 6 0 -3.619692 -2.770797 -2.640085 8 6 0 -3.014404 -1.549805 -2.906298 9 1 0 -2.978492 -1.185535 -3.930890 10 6 0 -2.442683 -0.768677 -1.887804 11 6 0 -3.120558 -3.143698 1.127137 12 1 0 -2.274748 -2.740518 1.698769 13 6 0 -4.407361 -2.755494 1.885726 14 1 0 -4.441399 -1.679567 2.085076 15 1 0 -4.450765 -3.283339 2.848941 16 1 0 -5.291900 -3.036052 1.296734 17 6 0 -2.974565 -4.679787 1.133331 18 1 0 -3.878433 -5.173264 0.751673 19 1 0 -2.828614 -5.022047 2.166439 20 1 0 -2.122235 -5.016045 0.532410 21 6 0 -1.729916 0.509587 -2.325602 22 1 0 -1.220590 0.933634 -1.452974 23 6 0 -0.663468 0.200019 -3.400087 24 1 0 0.088960 -0.501281 -3.023834 25 1 0 -0.160323 1.128838 -3.693632 26 1 0 -1.125703 -0.221501 -4.301936 27 6 0 -2.703456 1.562728 -2.892899 28 1 0 -3.219107 1.161220 -3.776974 29 1 0 -2.143235 2.454485 -3.202646 30 1 0 -3.453871 1.866438 -2.161147 31 6 0 -2.813852 1.505414 0.673858 32 6 0 -2.059100 2.689192 0.947596 33 6 0 -2.605623 3.941221 0.629653 34 1 0 -2.018209 4.837799 0.808032 35 6 0 -3.898066 4.062277 0.125972 36 6 0 -4.675912 2.918957 -0.019375 37 1 0 -5.706861 3.007693 -0.357993 38 6 0 -4.170784 1.641175 0.257470 39 6 0 -0.746546 2.657796 1.707237 40 1 0 -0.146218 1.809916 1.283985 41 6 0 0.156853 3.891168 1.582157 42 1 0 0.307503 4.181489 0.539728 43 1 0 1.135868 3.666859 2.019313 44 1 0 -0.276887 4.740671 2.128085 45 6 0 -1.014572 2.361186 3.199099 46 1 0 -1.573942 3.201713 3.632332 47 1 0 -0.068843 2.247467 3.744892 48 1 0 -1.610112 1.449757 3.332189 49 6 0 -5.160774 0.483725 0.152452 50 1 0 -4.636397 -0.451647 0.339194 51 6 0 -6.239338 0.613468 1.248070 52 1 0 -5.779647 0.657292 2.244370 53 1 0 -6.917420 -0.250684 1.212811 54 1 0 -6.835713 1.525188 1.107278 55 6 0 -5.802702 0.358874 -1.241426 56 1 0 -6.366455 1.265310 -1.503346 57 1 0 -6.500204 -0.489669 -1.250793 58 1 0 -5.041221 0.185106 -2.007089 59 6 0 2.726952 -1.641961 -0.387026 60 6 0 4.003857 -1.477261 -0.985111 61 6 0 4.972895 -2.476755 -0.810643 62 1 0 5.959125 -2.331355 -1.249370 63 6 0 4.694433 -3.644460 -0.108128 64 6 0 3.398343 -3.862399 0.364056 65 1 0 3.159029 -4.807001 0.846514 66 6 0 2.398884 -2.893552 0.210612 67 6 0 4.357774 -0.306632 -1.903242 68 1 0 3.478899 0.334768 -2.003239 69 6 0 5.508343 0.562298 -1.366368 70 1 0 5.252164 1.002117 -0.397195 71 1 0 5.723554 1.378339 -2.070067 72 1 0 6.423645 -0.034887 -1.249877 73 6 0 4.677498 -0.824245 -3.322424 74 1 0 5.578614 -1.452202 -3.322138 75 1 0 4.853414 0.023949 -3.999038 76 1 0 3.844916 -1.421464 -3.716660 77 6 0 0.954979 -3.264510 0.524925 78 1 0 0.447384 -2.362735 0.940241 79 6 0 0.229303 -3.602664 -0.792615 80 1 0 0.334051 -2.783963 -1.513702 81 1 0 -0.838855 -3.776498 -0.630148 82 1 0 0.679491 -4.506366 -1.227856 83 6 0 0.759818 -4.363376 1.579298 84 1 0 1.090561 -5.337840 1.194288 85 1 0 -0.302776 -4.451163 1.831110 86 1 0 1.324139 -4.140860 2.493929 87 6 0 2.475317 1.240639 0.113604 88 6 0 2.420324 2.413119 -0.697254 89 6 0 3.070615 3.580604 -0.279467 90 1 0 3.019985 4.466517 -0.910662 91 6 0 3.787773 3.622152 0.911687 92 6 0 3.866759 2.474927 1.694423 93 1 0 4.447647 2.495122 2.614861 94 6 0 3.229326 1.278108 1.326865 95 6 0 1.719741 2.459693 -2.052028 96 1 0 1.396050 1.443324 -2.289297 97 6 0 0.463758 3.349059 -2.019737 98 1 0 -0.265607 2.988162 -1.284990 99 1 0 -0.022095 3.354730 -3.004602 100 1 0 0.727161 4.385377 -1.763758 101 6 0 2.675939 2.906860 -3.175719 102 1 0 2.989102 3.951973 -3.046302 103 1 0 2.170990 2.824463 -4.148263 104 1 0 3.576620 2.280790 -3.196432 105 6 0 3.464651 0.090405 2.261609 106 1 0 2.883822 -0.764739 1.911853 107 6 0 4.945384 -0.346280 2.245789 108 1 0 5.263062 -0.628596 1.237902 109 1 0 5.081666 -1.213498 2.906037 110 1 0 5.592460 0.465703 2.605653 111 6 0 3.028929 0.397563 3.709459 112 1 0 3.647416 1.192030 4.149356 113 1 0 3.142757 -0.502239 4.329660 114 1 0 1.978384 0.710301 3.749881 115 32 0 0.186995 -0.284484 1.570644 116 1 0 4.289863 4.537145 1.223385 117 1 0 -4.064960 -3.352167 -3.446375 118 1 0 -4.305638 5.043645 -0.111689 119 1 0 5.465237 -4.399974 0.036418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0758897 0.0495557 0.0414676 Leave Link 202 at Fri Feb 5 09:01:34 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9411.1922712759 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3436065434 Hartrees. Nuclear repulsion after empirical dispersion term = 9410.8486647325 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 09:01:34 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.77D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5767383554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 09:07:56 2016, MaxMem= 2147483648 cpu: 3038.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 09:07:57 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002969 0.000463 -0.000230 Ang= 0.35 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91199238249 Leave Link 401 at Fri Feb 5 09:08:32 2016, MaxMem= 2147483648 cpu: 280.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00394763509 DIIS: error= 7.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00394763509 IErMin= 1 ErrMin= 7.52D-04 ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=6.19D-03 OVMax= 9.50D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.01D-05 CP: 1.00D+00 E= -4630.00897936672 Delta-E= -0.005031731631 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00897936672 IErMin= 2 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.06D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01 0.989D+00 Coeff: 0.114D-01 0.989D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.84D-03 DE=-5.03D-03 OVMax= 7.10D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 9.75D-01 E= -4630.00883079022 Delta-E= 0.000148576499 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00897936672 IErMin= 2 ErrMin= 7.90D-05 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 3.43D-05 IDIUse=3 WtCom= 4.12D-01 WtEn= 5.88D-01 Coeff-Com: -0.133D-02 0.692D+00 0.309D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: -0.547D-03 0.741D+00 0.260D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=1.49D-03 DE= 1.49D-04 OVMax= 3.94D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 9.89D-01 4.47D-01 E= -4630.00901360529 Delta-E= -0.000182815071 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00901360529 IErMin= 4 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-06 BMatP= 3.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.412D+00 0.150D+00 0.440D+00 Coeff: -0.162D-02 0.412D+00 0.150D+00 0.440D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=5.30D-04 DE=-1.83D-04 OVMax= 1.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4630.00894254344 Delta-E= 0.000071061855 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00894254344 IErMin= 1 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=5.30D-04 DE= 7.11D-05 OVMax= 1.43D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 E= -4630.00893707403 Delta-E= 0.000005469405 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00894254344 IErMin= 1 ErrMin= 1.74D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D+00 0.294D+00 Coeff: 0.706D+00 0.294D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=3.63D-04 DE= 5.47D-06 OVMax= 1.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 9.26D-01 E= -4630.00894377704 Delta-E= -0.000006703005 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00894377704 IErMin= 3 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00 0.211D+00 0.548D+00 Coeff: 0.241D+00 0.211D+00 0.548D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.68D-07 MaxDP=1.48D-04 DE=-6.70D-06 OVMax= 4.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 1.00D+00 9.62D-01 7.67D-01 E= -4630.00894411351 Delta-E= -0.000000336475 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00894411351 IErMin= 4 ErrMin= 6.55D-06 ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 4.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02 0.934D-01 0.455D+00 0.448D+00 Coeff: 0.334D-02 0.934D-01 0.455D+00 0.448D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=4.84D-05 DE=-3.36D-07 OVMax= 1.53D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 9.65D-01 8.39D-01 5.46D-01 E= -4630.00894435564 Delta-E= -0.000000242131 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00894435564 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.550D-01 0.288D+00 0.309D+00 0.356D+00 Coeff: -0.764D-02 0.550D-01 0.288D+00 0.309D+00 0.356D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=1.28D-05 DE=-2.42D-07 OVMax= 4.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.65D-08 CP: 1.00D+00 9.67D-01 8.27D-01 5.31D-01 6.59D-01 E= -4630.00894436933 Delta-E= -0.000000013688 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00894436933 IErMin= 6 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-02 0.258D-01 0.139D+00 0.156D+00 0.271D+00 0.414D+00 Coeff: -0.608D-02 0.258D-01 0.139D+00 0.156D+00 0.271D+00 0.414D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=4.15D-06 DE=-1.37D-08 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 9.67D-01 8.31D-01 5.42D-01 6.96D-01 CP: 6.70D-01 E= -4630.00894437155 Delta-E= -0.000000002219 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00894437155 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.100D-01 0.542D-01 0.634D-01 0.131D+00 0.270D+00 Coeff-Com: 0.474D+00 Coeff: -0.289D-02 0.100D-01 0.542D-01 0.634D-01 0.131D+00 0.270D+00 Coeff: 0.474D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.59D-06 DE=-2.22D-09 OVMax= 4.22D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.19D-09 CP: 1.00D+00 9.68D-01 8.30D-01 5.42D-01 6.99D-01 CP: 6.94D-01 7.57D-01 E= -4630.00894437147 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4630.00894437155 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.335D-02 0.180D-01 0.219D-01 0.510D-01 0.124D+00 Coeff-Com: 0.315D+00 0.468D+00 Coeff: -0.110D-02 0.335D-02 0.180D-01 0.219D-01 0.510D-01 0.124D+00 Coeff: 0.315D+00 0.468D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=4.75D-07 DE= 8.37D-11 OVMax= 1.91D-06 SCF Done: E(RB97D) = -4630.00894437 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0026 KE= 4.617899679583D+03 PE=-2.975430263099D+04 EE= 1.109554534231D+04 Leave Link 502 at Fri Feb 5 09:24:24 2016, MaxMem= 2147483648 cpu: 7562.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 09:24:26 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 09:24:26 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 09:27:02 2016, MaxMem= 2147483648 cpu: 1245.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 6.81918661D-02 1.15018045D-01 2.96992422D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000159773 -0.000448881 0.000251638 2 15 0.000423225 -0.000173857 -0.000023035 3 6 0.000142455 -0.000113329 -0.000069515 4 6 -0.000285626 0.000648718 0.000137832 5 6 0.000075741 0.000043546 -0.000088443 6 1 0.000029070 -0.000184420 -0.000012086 7 6 0.000126697 -0.000070718 -0.000007144 8 6 -0.000080056 -0.000091858 -0.000042910 9 1 0.000013082 -0.000004327 -0.000097384 10 6 0.000058782 0.000429736 0.000058953 11 6 0.000112806 -0.000313624 -0.000150865 12 1 0.000188757 0.000049669 0.000057809 13 6 -0.000539828 -0.000022571 0.000136025 14 1 0.000084587 -0.000321821 0.000621381 15 1 -0.000057029 0.000004099 0.000037734 16 1 0.000068649 0.000012676 -0.000174905 17 6 -0.000290727 0.000024441 -0.000055865 18 1 0.000029902 -0.000087752 -0.000046036 19 1 0.000028981 -0.000084611 0.000065075 20 1 -0.000035720 0.000126659 0.000168375 21 6 0.000013531 -0.000096004 -0.000313276 22 1 -0.000156460 0.000061252 0.000272530 23 6 -0.000153041 0.000220452 0.000151191 24 1 -0.000236671 -0.000133991 0.000185564 25 1 0.000050928 -0.000009605 0.000042877 26 1 0.000036702 -0.000005242 -0.000076746 27 6 0.000028889 -0.000156895 -0.000000016 28 1 0.000019399 -0.000085977 -0.000145110 29 1 -0.000130240 0.000103425 -0.000026885 30 1 -0.000172055 0.000030260 -0.000478892 31 6 0.000054181 -0.000504201 0.000105854 32 6 -0.000250239 0.000232608 0.000262660 33 6 0.000142417 0.000371768 -0.000102190 34 1 -0.000097488 0.000101146 0.000056993 35 6 -0.000181748 -0.000047299 -0.000001470 36 6 0.000070474 -0.000260304 0.000175715 37 1 0.000259295 -0.000108370 -0.000192882 38 6 0.000514156 -0.000454872 0.000255535 39 6 -0.000334981 -0.000136580 0.000078909 40 1 0.000086775 -0.000134050 -0.000118774 41 6 0.000054627 0.000034129 -0.000045920 42 1 -0.000079950 0.000004213 0.000013466 43 1 -0.000102995 -0.000017266 0.000095493 44 1 0.000015417 0.000102218 -0.000109587 45 6 0.000024635 0.000365880 -0.000065553 46 1 0.000026628 0.000065784 0.000081694 47 1 -0.000059408 0.000043669 0.000045069 48 1 0.000154542 -0.000067766 -0.000047524 49 6 0.000193177 0.000989894 -0.000123448 50 1 -0.000261967 0.000251183 -0.000209643 51 6 0.000019600 -0.000225255 -0.000328840 52 1 -0.000061251 0.000007714 0.000142331 53 1 0.000154728 -0.000073205 0.000024563 54 1 0.000067550 -0.000030870 0.000078075 55 6 -0.000630575 0.000121454 -0.000128940 56 1 0.000111453 0.000458229 0.000077631 57 1 -0.000013535 -0.000129809 0.000051518 58 1 0.000159991 -0.000071190 0.000175877 59 6 -0.000581767 0.000451572 -0.000481912 60 6 0.000179905 -0.000003316 -0.000213583 61 6 0.000105252 0.000033862 0.000042189 62 1 -0.000068889 0.000032678 -0.000140896 63 6 -0.000273787 -0.000026869 -0.000020388 64 6 0.000042972 -0.000213610 -0.000014171 65 1 0.000219161 -0.000055480 0.000225685 66 6 0.000320218 -0.000033641 -0.000071469 67 6 -0.000021292 0.000086419 0.000254194 68 1 0.000209480 0.000233348 0.000056308 69 6 0.000057697 -0.000083347 -0.000118885 70 1 -0.000003333 -0.000046948 0.000169208 71 1 -0.000010181 0.000110996 -0.000042307 72 1 -0.000078874 -0.000004748 -0.000078801 73 6 0.000129909 -0.000115387 0.000130604 74 1 -0.000111686 -0.000077586 -0.000042237 75 1 -0.000025190 0.000092023 -0.000033138 76 1 0.000074226 -0.000094295 -0.000053071 77 6 0.000005464 0.000117720 -0.000058304 78 1 -0.000046030 -0.000141455 -0.000472512 79 6 0.000304747 0.000231744 0.000204416 80 1 -0.000309713 0.000203186 0.000146236 81 1 0.000393064 -0.000004558 -0.000040514 82 1 -0.000145558 -0.000214908 -0.000101108 83 6 0.000368530 -0.000059568 0.000348762 84 1 -0.000079528 -0.000233986 -0.000151854 85 1 0.000066861 -0.000191165 0.000149851 86 1 -0.000079225 0.000032820 0.000162113 87 6 -0.000171521 -0.000055693 -0.000149251 88 6 0.000351118 -0.000239369 -0.000359784 89 6 0.000255251 0.000078371 0.000006317 90 1 -0.000093055 0.000197739 -0.000292492 91 6 0.000100459 0.000186807 0.000040691 92 6 -0.000174378 -0.000223084 0.000151502 93 1 -0.000089930 -0.000120712 0.000323910 94 6 0.000498196 -0.000331202 0.000247481 95 6 0.000015387 -0.000455401 0.000049754 96 1 -0.000053509 0.000162740 -0.000005368 97 6 -0.000129374 0.000083511 -0.000311612 98 1 0.000161394 -0.000125950 0.000186199 99 1 0.000165481 -0.000087891 -0.000092482 100 1 -0.000067166 0.000200138 0.000093811 101 6 0.000075413 -0.000008096 0.000337592 102 1 -0.000068650 0.000189692 0.000045206 103 1 0.000047802 0.000004768 -0.000089946 104 1 -0.000035905 -0.000048649 0.000026017 105 6 -0.000049402 0.000168023 0.000026429 106 1 -0.000332443 -0.000080523 0.000087394 107 6 0.000161377 0.000167727 0.000361829 108 1 -0.000160893 -0.000033830 -0.000174645 109 1 0.000016884 -0.000065506 0.000029320 110 1 -0.000064431 0.000035204 0.000044692 111 6 -0.000155460 0.000209218 -0.000225781 112 1 -0.000247183 0.000283078 -0.000018456 113 1 0.000127585 -0.000104971 0.000089501 114 1 -0.000027526 -0.000035049 0.000068267 115 32 0.000159302 -0.000258615 -0.000840845 116 1 -0.000085852 0.000102581 0.000032836 117 1 0.000000972 -0.000096891 -0.000113497 118 1 0.000080342 0.000118314 0.000010176 119 1 -0.000123189 -0.000080284 0.000036330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989894 RMS 0.000196360 Leave Link 716 at Fri Feb 5 09:27:02 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.003818989 RMS 0.000421442 Search for a local minimum. Step number 21 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42144D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 DE= -2.93D-04 DEPred=-4.80D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4090D-02 3.8836D-01 Trust test= 6.10D-01 RLast= 1.29D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00177 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00232 Eigenvalues --- 0.00236 0.00236 0.00243 0.00255 0.00297 Eigenvalues --- 0.00311 0.00323 0.00366 0.00383 0.00411 Eigenvalues --- 0.00444 0.00479 0.00496 0.00682 0.01017 Eigenvalues --- 0.01101 0.01207 0.01213 0.01230 0.01286 Eigenvalues --- 0.01300 0.01335 0.01342 0.01399 0.01514 Eigenvalues --- 0.01674 0.01804 0.01839 0.01875 0.01923 Eigenvalues --- 0.01992 0.02025 0.02109 0.02128 0.02129 Eigenvalues --- 0.02132 0.02138 0.02141 0.02145 0.02163 Eigenvalues --- 0.02171 0.02175 0.02178 0.02186 0.02195 Eigenvalues --- 0.02204 0.02210 0.02224 0.02320 0.03154 Eigenvalues --- 0.03328 0.03432 0.03583 0.03623 0.03656 Eigenvalues --- 0.03806 0.03832 0.03939 0.04109 0.04628 Eigenvalues --- 0.04789 0.04824 0.04845 0.04873 0.04904 Eigenvalues --- 0.04959 0.04998 0.05073 0.05228 0.05289 Eigenvalues --- 0.05341 0.05359 0.05376 0.05391 0.05392 Eigenvalues --- 0.05396 0.05406 0.05417 0.05428 0.05431 Eigenvalues --- 0.05441 0.05442 0.05453 0.05464 0.05471 Eigenvalues --- 0.05481 0.05497 0.05542 0.05546 0.05557 Eigenvalues --- 0.05559 0.05560 0.05566 0.05583 0.05586 Eigenvalues --- 0.05591 0.05603 0.05613 0.05615 0.05623 Eigenvalues --- 0.05639 0.05661 0.05661 0.05669 0.05694 Eigenvalues --- 0.05718 0.05780 0.06104 0.07161 0.07382 Eigenvalues --- 0.08710 0.09129 0.10474 0.12120 0.13624 Eigenvalues --- 0.14188 0.15664 0.15789 0.15962 0.15984 Eigenvalues --- 0.15984 0.15984 0.15994 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 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 0.16000 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 0.16003 0.16006 0.16009 0.16019 Eigenvalues --- 0.16021 0.16028 0.16072 0.16113 0.16155 Eigenvalues --- 0.16327 0.16465 0.16588 0.16616 0.16890 Eigenvalues --- 0.16990 0.17046 0.17890 0.18103 0.18213 Eigenvalues --- 0.18354 0.18399 0.18599 0.18766 0.18930 Eigenvalues --- 0.19301 0.19419 0.20836 0.21544 0.21791 Eigenvalues --- 0.22018 0.22071 0.22107 0.22146 0.22254 Eigenvalues --- 0.23113 0.23365 0.23406 0.23446 0.24172 Eigenvalues --- 0.24348 0.24508 0.24624 0.24697 0.24774 Eigenvalues --- 0.24801 0.24844 0.24898 0.24946 0.25973 Eigenvalues --- 0.27342 0.27939 0.28086 0.28153 0.28187 Eigenvalues --- 0.28204 0.28223 0.28243 0.28308 0.28347 Eigenvalues --- 0.28364 0.28386 0.28486 0.28557 0.28563 Eigenvalues --- 0.28690 0.28883 0.29002 0.29140 0.29333 Eigenvalues --- 0.29422 0.29550 0.29676 0.29880 0.30772 Eigenvalues --- 0.31346 0.31549 0.32661 0.33498 0.33750 Eigenvalues --- 0.33785 0.33809 0.33825 0.33838 0.33844 Eigenvalues --- 0.33848 0.33862 0.33868 0.33869 0.33871 Eigenvalues --- 0.33876 0.33881 0.33885 0.33898 0.33905 Eigenvalues --- 0.33910 0.33918 0.33925 0.33933 0.33938 Eigenvalues --- 0.33943 0.33947 0.33955 0.33958 0.33978 Eigenvalues --- 0.33979 0.33983 0.33988 0.33993 0.34005 Eigenvalues --- 0.34016 0.34024 0.34059 0.34063 0.34083 Eigenvalues --- 0.34134 0.34170 0.34184 0.34195 0.34206 Eigenvalues --- 0.34265 0.34280 0.34284 0.34317 0.34340 Eigenvalues --- 0.34363 0.34511 0.34628 0.34646 0.34715 Eigenvalues --- 0.34884 0.34975 0.34986 0.34994 0.35016 Eigenvalues --- 0.35028 0.35073 0.35094 0.35104 0.35118 Eigenvalues --- 0.35187 0.35260 0.35288 0.35643 0.36263 Eigenvalues --- 0.37994 0.38742 0.39498 0.39804 0.40359 Eigenvalues --- 0.40744 0.41890 0.42584 0.42988 0.43150 Eigenvalues --- 0.43862 0.45252 0.45350 0.45428 0.45433 Eigenvalues --- 0.45452 0.45569 0.45749 0.45791 0.46860 Eigenvalues --- 0.46868 0.46993 0.47068 0.47939 0.48691 Eigenvalues --- 0.60011 0.72567 0.77403 1.08790 1.89028 Eigenvalues --- 4.08667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-1.60568470D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -3.95D-04 SmlDif= 1.00D-05 RMS Error= 0.6982312616D-03 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.24545 0.11333 0.64122 Iteration 1 RMS(Cart)= 0.02142427 RMS(Int)= 0.00007829 Iteration 2 RMS(Cart)= 0.00015412 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000260 ITry= 1 IFail=0 DXMaxC= 1.09D-01 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 3.51935 0.00018 0.00077 -0.00092 -0.00015 3.51919 R2 3.51843 -0.00092 -0.00110 0.00002 -0.00108 3.51735 R3 4.54838 0.00116 0.00735 -0.00325 0.00410 4.55248 R4 3.52260 0.00032 0.00195 -0.00049 0.00146 3.52406 R5 3.57698 -0.00023 -0.00263 0.00196 -0.00066 3.57632 R6 4.63526 0.00073 0.00649 -0.00138 0.00511 4.64037 R7 2.70597 -0.00006 0.00038 -0.00037 0.00000 2.70597 R8 2.68631 -0.00055 0.00005 -0.00064 -0.00059 2.68572 R9 2.64425 -0.00031 -0.00064 0.00025 -0.00040 2.64386 R10 2.90503 -0.00084 -0.00145 0.00037 -0.00109 2.90394 R11 2.05446 -0.00018 -0.00011 -0.00027 -0.00038 2.05408 R12 2.63435 -0.00006 -0.00016 0.00010 -0.00006 2.63430 R13 2.62397 -0.00013 -0.00002 -0.00014 -0.00016 2.62381 R14 2.05829 -0.00014 -0.00017 -0.00013 -0.00030 2.05799 R15 2.05605 -0.00009 -0.00018 -0.00007 -0.00024 2.05580 R16 2.65529 -0.00024 -0.00024 -0.00032 -0.00056 2.65473 R17 2.88681 -0.00038 0.00007 -0.00023 -0.00016 2.88665 R18 2.07415 0.00010 -0.00003 0.00012 0.00008 2.07423 R19 2.91657 0.00015 0.00042 -0.00017 0.00026 2.91682 R20 2.91589 -0.00005 -0.00040 0.00006 -0.00034 2.91555 R21 2.06881 0.00020 -0.00022 0.00005 -0.00017 2.06864 R22 2.07723 -0.00003 -0.00003 -0.00009 -0.00012 2.07711 R23 2.07701 -0.00015 -0.00031 0.00000 -0.00031 2.07670 R24 2.07540 -0.00008 -0.00009 -0.00012 -0.00021 2.07518 R25 2.07505 -0.00008 -0.00016 -0.00002 -0.00018 2.07487 R26 2.07065 0.00010 0.00054 -0.00016 0.00039 2.07103 R27 2.07070 -0.00031 -0.00080 0.00010 -0.00070 2.07001 R28 2.92002 0.00002 -0.00007 0.00005 -0.00003 2.91999 R29 2.91454 0.00000 0.00005 -0.00018 -0.00013 2.91441 R30 2.06969 -0.00031 -0.00044 0.00006 -0.00038 2.06932 R31 2.07184 0.00004 0.00017 -0.00005 0.00012 2.07196 R32 2.07412 -0.00008 -0.00003 -0.00017 -0.00020 2.07391 R33 2.07757 -0.00016 -0.00021 -0.00010 -0.00031 2.07726 R34 2.07442 -0.00016 -0.00015 -0.00010 -0.00025 2.07417 R35 2.06216 0.00043 -0.00021 0.00017 -0.00004 2.06213 R36 2.70298 -0.00107 -0.00204 0.00048 -0.00155 2.70142 R37 2.69448 -0.00059 -0.00050 -0.00031 -0.00081 2.69367 R38 2.65057 -0.00036 -0.00031 -0.00043 -0.00074 2.64983 R39 2.86643 -0.00014 -0.00015 -0.00018 -0.00033 2.86611 R40 2.05340 -0.00015 -0.00021 -0.00001 -0.00022 2.05318 R41 2.63124 0.00010 0.00011 -0.00010 0.00002 2.63126 R42 2.62757 -0.00012 0.00001 -0.00031 -0.00030 2.62727 R43 2.05770 -0.00013 -0.00023 -0.00009 -0.00032 2.05738 R44 2.05745 -0.00030 -0.00053 0.00001 -0.00052 2.05694 R45 2.64867 0.00011 0.00008 -0.00013 -0.00005 2.64861 R46 2.88504 0.00113 0.00209 -0.00031 0.00178 2.88682 R47 2.11990 -0.00010 0.00064 -0.00067 -0.00003 2.11986 R48 2.89873 -0.00017 0.00046 -0.00052 -0.00006 2.89867 R49 2.91868 0.00004 -0.00004 0.00063 0.00059 2.91926 R50 2.06460 0.00000 0.00000 0.00014 0.00013 2.06473 R51 2.07000 -0.00013 -0.00032 0.00008 -0.00025 2.06975 R52 2.07683 -0.00003 -0.00003 0.00002 -0.00001 2.07682 R53 2.07618 -0.00010 -0.00019 0.00001 -0.00018 2.07600 R54 2.07459 -0.00007 -0.00017 -0.00004 -0.00021 2.07438 R55 2.07275 -0.00014 -0.00025 -0.00017 -0.00042 2.07233 R56 2.05691 0.00013 -0.00062 0.00024 -0.00038 2.05653 R57 2.91564 -0.00004 0.00060 -0.00054 0.00006 2.91570 R58 2.90954 0.00034 0.00007 0.00032 0.00039 2.90993 R59 2.07513 -0.00016 -0.00037 0.00001 -0.00036 2.07477 R60 2.07681 -0.00015 -0.00016 -0.00016 -0.00032 2.07649 R61 2.07588 0.00000 -0.00006 -0.00009 -0.00014 2.07573 R62 2.07702 -0.00042 -0.00073 0.00001 -0.00072 2.07630 R63 2.07579 -0.00009 -0.00025 0.00003 -0.00022 2.07557 R64 2.06689 0.00022 0.00112 -0.00055 0.00057 2.06746 R65 2.68269 0.00055 0.00116 -0.00029 0.00087 2.68357 R66 2.69330 -0.00045 -0.00112 0.00082 -0.00030 2.69299 R67 2.65132 -0.00015 0.00018 -0.00042 -0.00024 2.65108 R68 2.88986 0.00011 0.00076 -0.00046 0.00030 2.89016 R69 2.05822 -0.00012 -0.00027 -0.00003 -0.00031 2.05791 R70 2.62842 -0.00044 -0.00041 -0.00042 -0.00083 2.62759 R71 2.63907 -0.00055 -0.00062 -0.00023 -0.00085 2.63821 R72 2.05784 -0.00015 -0.00020 -0.00013 -0.00033 2.05750 R73 2.05478 -0.00020 -0.00026 -0.00032 -0.00058 2.05420 R74 2.64638 -0.00016 -0.00056 0.00037 -0.00018 2.64619 R75 2.87913 -0.00055 -0.00070 0.00078 0.00008 2.87921 R76 2.06475 -0.00030 -0.00025 -0.00019 -0.00045 2.06430 R77 2.90740 0.00001 0.00080 -0.00054 0.00026 2.90767 R78 2.91791 -0.00005 -0.00011 -0.00002 -0.00013 2.91779 R79 2.06868 -0.00013 -0.00048 -0.00001 -0.00049 2.06819 R80 2.07649 -0.00011 -0.00017 -0.00007 -0.00025 2.07625 R81 2.07696 -0.00006 -0.00017 0.00000 -0.00017 2.07679 R82 2.07555 -0.00014 -0.00031 -0.00001 -0.00032 2.07523 R83 2.07714 -0.00010 -0.00030 0.00004 -0.00026 2.07688 R84 2.07464 -0.00013 -0.00019 -0.00011 -0.00029 2.07435 R85 2.10714 0.00031 0.00228 -0.00118 0.00110 2.10824 R86 2.91341 0.00011 -0.00093 0.00077 -0.00016 2.91325 R87 2.90139 -0.00071 -0.00032 -0.00067 -0.00099 2.90039 R88 2.07113 -0.00009 -0.00038 0.00017 -0.00021 2.07093 R89 2.06800 -0.00038 -0.00055 0.00001 -0.00054 2.06746 R90 2.07765 -0.00028 -0.00054 -0.00016 -0.00070 2.07696 R91 2.07629 -0.00029 -0.00045 -0.00027 -0.00072 2.07557 R92 2.07028 -0.00011 0.00020 -0.00027 -0.00007 2.07021 R93 2.07399 -0.00018 -0.00029 -0.00013 -0.00042 2.07357 R94 2.69591 -0.00008 -0.00035 0.00039 0.00004 2.69595 R95 2.70035 -0.00103 -0.00064 0.00021 -0.00043 2.69992 R96 2.64592 -0.00008 -0.00039 -0.00004 -0.00043 2.64549 R97 2.88355 0.00016 0.00081 -0.00011 0.00070 2.88425 R98 2.05782 -0.00033 -0.00051 -0.00018 -0.00069 2.05713 R99 2.62861 -0.00014 -0.00006 -0.00036 -0.00043 2.62819 R100 2.62872 -0.00033 -0.00017 -0.00041 -0.00058 2.62814 R101 2.05838 -0.00014 -0.00020 -0.00011 -0.00032 2.05807 R102 2.05715 -0.00032 -0.00037 -0.00025 -0.00061 2.05654 R103 2.65491 -0.00021 -0.00055 0.00007 -0.00047 2.65444 R104 2.89058 0.00014 0.00001 0.00028 0.00029 2.89087 R105 2.06498 0.00017 0.00105 -0.00047 0.00058 2.06555 R106 2.90889 -0.00015 -0.00001 -0.00023 -0.00024 2.90865 R107 2.91346 0.00020 -0.00023 0.00050 0.00027 2.91373 R108 2.07188 -0.00027 -0.00054 -0.00006 -0.00060 2.07128 R109 2.07530 -0.00015 0.00000 -0.00025 -0.00025 2.07505 R110 2.07772 -0.00023 -0.00030 -0.00020 -0.00050 2.07722 R111 2.07619 -0.00021 -0.00027 -0.00014 -0.00041 2.07578 R112 2.07664 -0.00010 -0.00030 0.00004 -0.00026 2.07638 R113 2.07321 -0.00006 -0.00007 -0.00003 -0.00010 2.07311 R114 2.06228 0.00014 0.00007 -0.00015 -0.00007 2.06221 R115 2.91748 -0.00001 -0.00006 -0.00016 -0.00022 2.91726 R116 2.91561 0.00010 -0.00075 0.00073 -0.00002 2.91559 R117 2.06704 -0.00022 -0.00070 -0.00010 -0.00081 2.06623 R118 2.07575 -0.00007 -0.00011 -0.00008 -0.00018 2.07557 R119 2.07657 -0.00008 -0.00008 -0.00007 -0.00015 2.07642 R120 2.07630 -0.00034 -0.00048 -0.00015 -0.00062 2.07568 R121 2.07634 -0.00012 -0.00024 -0.00002 -0.00026 2.07607 R122 2.07275 0.00003 0.00019 -0.00020 -0.00001 2.07274 A1 1.87747 -0.00295 -0.00213 -0.00098 -0.00308 1.87439 A2 1.97144 0.00318 -0.00339 0.00282 -0.00055 1.97089 A3 2.00288 0.00032 -0.00265 0.00303 0.00040 2.00328 A4 1.79452 -0.00253 -0.00138 0.00012 -0.00126 1.79326 A5 1.86311 0.00001 -0.00119 0.00061 -0.00057 1.86254 A6 1.58005 0.00015 0.00389 -0.00289 0.00100 1.58105 A7 2.01033 0.00046 0.00085 0.00071 0.00156 2.01189 A8 2.18356 -0.00050 -0.00051 -0.00146 -0.00196 2.18159 A9 2.08457 -0.00007 -0.00074 0.00066 -0.00009 2.08448 A10 2.07811 0.00015 0.00081 -0.00066 0.00015 2.07825 A11 2.14842 -0.00069 -0.00115 -0.00004 -0.00118 2.14723 A12 2.05657 0.00054 0.00023 0.00073 0.00097 2.05754 A13 2.08749 0.00004 -0.00054 0.00033 -0.00021 2.08728 A14 2.11774 -0.00016 -0.00021 0.00007 -0.00015 2.11759 A15 2.07796 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-0.00421 D264 3.09529 -0.00014 -0.00550 0.00349 -0.00201 3.09328 D265 -3.13157 0.00003 -0.00086 0.00036 -0.00051 -3.13208 D266 -0.03398 -0.00006 -0.00308 0.00247 -0.00061 -0.03459 D267 -0.09963 -0.00004 -0.00292 0.00525 0.00233 -0.09730 D268 1.94921 -0.00019 -0.00378 0.00510 0.00132 1.95053 D269 -2.18513 0.00019 -0.00038 0.00449 0.00411 -2.18103 D270 3.08923 -0.00001 -0.00065 0.00301 0.00236 3.09159 D271 -1.14511 -0.00017 -0.00151 0.00286 0.00134 -1.14377 D272 1.00373 0.00021 0.00188 0.00225 0.00413 1.00786 D273 -1.04034 0.00010 0.00093 -0.00384 -0.00291 -1.04325 D274 -3.13255 0.00004 -0.00023 -0.00300 -0.00323 -3.13577 D275 1.06517 0.00013 0.00076 -0.00312 -0.00235 1.06282 D276 1.01556 -0.00001 -0.00137 -0.00296 -0.00433 1.01123 D277 -1.07665 -0.00007 -0.00252 -0.00212 -0.00465 -1.08129 D278 3.12107 0.00002 -0.00153 -0.00224 -0.00377 3.11730 D279 3.05308 -0.00012 -0.00187 -0.00355 -0.00542 3.04766 D280 0.96087 -0.00018 -0.00303 -0.00271 -0.00574 0.95514 D281 -1.12460 -0.00009 -0.00204 -0.00282 -0.00486 -1.12946 D282 -1.16299 0.00001 -0.00338 0.00186 -0.00152 -1.16451 D283 3.03510 0.00002 -0.00306 0.00174 -0.00132 3.03378 D284 0.94174 0.00003 -0.00263 0.00132 -0.00130 0.94043 D285 3.06900 -0.00001 -0.00378 0.00234 -0.00143 3.06756 D286 0.98391 0.00000 -0.00346 0.00222 -0.00124 0.98267 D287 -1.10946 0.00000 -0.00302 0.00180 -0.00122 -1.11068 D288 1.02824 -0.00005 -0.00309 0.00284 -0.00025 1.02799 D289 -1.05685 -0.00003 -0.00277 0.00271 -0.00006 -1.05691 D290 3.13297 -0.00003 -0.00234 0.00230 -0.00004 3.13293 D291 -1.02928 0.00024 0.00320 -0.00194 0.00126 -1.02801 D292 -3.11875 0.00026 0.00242 -0.00134 0.00108 -3.11767 D293 1.08147 0.00023 0.00202 -0.00133 0.00069 1.08216 D294 1.04824 -0.00006 0.00073 -0.00169 -0.00096 1.04728 D295 -1.04123 -0.00005 -0.00005 -0.00110 -0.00115 -1.04237 D296 -3.12419 -0.00008 -0.00045 -0.00108 -0.00153 -3.12573 D297 3.08152 -0.00024 -0.00034 -0.00173 -0.00207 3.07945 D298 0.99205 -0.00022 -0.00111 -0.00114 -0.00226 0.98979 D299 -1.09092 -0.00025 -0.00151 -0.00113 -0.00264 -1.09356 D300 -1.13414 -0.00008 0.00838 -0.00641 0.00197 -1.13217 D301 3.06705 -0.00004 0.00856 -0.00617 0.00240 3.06944 D302 0.97894 -0.00004 0.00885 -0.00657 0.00228 0.98122 D303 3.04860 0.00006 0.01036 -0.00675 0.00360 3.05220 D304 0.96659 0.00010 0.01054 -0.00650 0.00404 0.97063 D305 -1.12152 0.00010 0.01082 -0.00691 0.00392 -1.11760 D306 1.02917 -0.00004 0.00898 -0.00578 0.00320 1.03237 D307 -1.05284 0.00000 0.00917 -0.00553 0.00363 -1.04921 D308 -3.14095 0.00000 0.00945 -0.00593 0.00352 -3.13743 Item Value Threshold Converged? Maximum Force 0.003819 0.000015 NO RMS Force 0.000421 0.000010 NO Maximum Displacement 0.108969 0.000060 NO RMS Displacement 0.021430 0.000040 NO Predicted change in Energy=-1.523344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 09:27:07 2016, MaxMem= 2147483648 cpu: 31.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 4.57D-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 -2.143867 -0.207417 0.959116 2 15 0 1.495663 -0.249678 -0.506542 3 6 0 -2.529969 -1.222501 -0.553699 4 6 0 -3.083358 -2.517779 -0.295892 5 6 0 -3.622418 -3.250647 -1.358772 6 1 0 -4.060241 -4.227426 -1.169777 7 6 0 -3.613139 -2.752805 -2.660821 8 6 0 -3.006807 -1.530478 -2.917933 9 1 0 -2.969329 -1.158945 -3.939721 10 6 0 -2.436311 -0.757079 -1.893284 11 6 0 -3.138616 -3.140716 1.107798 12 1 0 -2.297891 -2.740128 1.688762 13 6 0 -4.434132 -2.749668 1.850202 14 1 0 -4.472591 -1.671652 2.036539 15 1 0 -4.485586 -3.267375 2.818439 16 1 0 -5.311911 -3.039048 1.255700 17 6 0 -2.996369 -4.676980 1.113235 18 1 0 -3.898591 -5.167523 0.724300 19 1 0 -2.858488 -5.020902 2.146798 20 1 0 -2.140590 -5.014436 0.517536 21 6 0 -1.727704 0.527411 -2.319161 22 1 0 -1.206312 0.935896 -1.446698 23 6 0 -0.676350 0.236289 -3.413474 24 1 0 0.077167 -0.476400 -3.062209 25 1 0 -0.172106 1.168846 -3.693186 26 1 0 -1.151659 -0.163642 -4.318225 27 6 0 -2.708277 1.591525 -2.852681 28 1 0 -3.238150 1.206504 -3.735473 29 1 0 -2.152218 2.488322 -3.154813 30 1 0 -3.446669 1.881945 -2.103537 31 6 0 -2.819908 1.502395 0.669359 32 6 0 -2.067462 2.687908 0.937581 33 6 0 -2.617330 3.937174 0.616294 34 1 0 -2.031631 4.835611 0.790180 35 6 0 -3.911535 4.053742 0.116065 36 6 0 -4.688019 2.908617 -0.020608 37 1 0 -5.720757 2.994310 -0.353631 38 6 0 -4.178827 1.633165 0.259373 39 6 0 -0.754767 2.663052 1.696876 40 1 0 -0.151152 1.816276 1.276139 41 6 0 0.144167 3.899092 1.566493 42 1 0 0.286968 4.190252 0.523120 43 1 0 1.126519 3.677617 1.997238 44 1 0 -0.289042 4.746714 2.115749 45 6 0 -1.020050 2.371806 3.190607 46 1 0 -1.581993 3.212268 3.620382 47 1 0 -0.073329 2.264190 3.735690 48 1 0 -1.611840 1.459091 3.329660 49 6 0 -5.167627 0.472019 0.171683 50 1 0 -4.641127 -0.461306 0.361491 51 6 0 -6.234946 0.612107 1.277041 52 1 0 -5.765096 0.666582 2.267852 53 1 0 -6.912341 -0.252866 1.257483 54 1 0 -6.833014 1.522013 1.132342 55 6 0 -5.823951 0.333135 -1.214368 56 1 0 -6.393774 1.234558 -1.478845 57 1 0 -6.518521 -0.517694 -1.209421 58 1 0 -5.069560 0.155858 -1.986647 59 6 0 2.727845 -1.644183 -0.385064 60 6 0 4.008005 -1.480264 -0.977477 61 6 0 4.975265 -2.480829 -0.800320 62 1 0 5.963842 -2.335587 -1.233375 63 6 0 4.692281 -3.649352 -0.101857 64 6 0 3.394380 -3.866400 0.364394 65 1 0 3.153228 -4.812515 0.842257 66 6 0 2.396598 -2.896187 0.209568 67 6 0 4.369274 -0.309638 -1.893009 68 1 0 3.490553 0.330058 -2.002262 69 6 0 5.513479 0.560789 -1.344685 70 1 0 5.244200 1.007668 -0.382613 71 1 0 5.740779 1.371450 -2.050595 72 1 0 6.425463 -0.037605 -1.210566 73 6 0 4.704871 -0.826372 -3.308769 74 1 0 5.606990 -1.452517 -3.299081 75 1 0 4.886228 0.022179 -3.983272 76 1 0 3.877673 -1.424931 -3.711773 77 6 0 0.951323 -3.266406 0.518615 78 1 0 0.443530 -2.365918 0.938028 79 6 0 0.228757 -3.603605 -0.800780 80 1 0 0.323952 -2.782420 -1.520197 81 1 0 -0.837215 -3.787957 -0.637465 82 1 0 0.685957 -4.501868 -1.239033 83 6 0 0.751774 -4.368120 1.568418 84 1 0 1.083812 -5.341322 1.182421 85 1 0 -0.312227 -4.455846 1.814075 86 1 0 1.311433 -4.148554 2.486353 87 6 0 2.485272 1.237549 0.118285 88 6 0 2.442433 2.411258 -0.691567 89 6 0 3.099915 3.572997 -0.269802 90 1 0 3.057412 4.460277 -0.899044 91 6 0 3.812111 3.607890 0.924275 92 6 0 3.879004 2.459654 1.706109 93 1 0 4.456304 2.474941 2.628514 94 6 0 3.235140 1.267977 1.334039 95 6 0 1.746618 2.464399 -2.048973 96 1 0 1.416756 1.450137 -2.288157 97 6 0 0.495698 3.360719 -2.018647 98 1 0 -0.239376 3.001190 -1.289415 99 1 0 0.015186 3.373645 -3.005915 100 1 0 0.763871 4.394187 -1.757283 101 6 0 2.707806 2.905781 -3.170887 102 1 0 3.026690 3.948896 -3.041146 103 1 0 2.204250 2.826179 -4.144232 104 1 0 3.604860 2.274566 -3.189934 105 6 0 3.457579 0.074960 2.265415 106 1 0 2.872931 -0.774147 1.907531 107 6 0 4.935632 -0.370452 2.254149 108 1 0 5.255380 -0.649002 1.246333 109 1 0 5.064234 -1.241786 2.910346 110 1 0 5.585629 0.436032 2.620811 111 6 0 3.013999 0.374692 3.712423 112 1 0 3.631159 1.164428 4.161777 113 1 0 3.122208 -0.529244 4.327350 114 1 0 1.963995 0.689811 3.748012 115 32 0 0.185284 -0.282155 1.569923 116 1 0 4.319112 4.518840 1.239270 117 1 0 -4.057692 -3.328190 -3.471571 118 1 0 -4.321611 5.033243 -0.124194 119 1 0 5.461188 -4.406275 0.044088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760154 0.0494391 0.0413741 Leave Link 202 at Fri Feb 5 09:27:07 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9408.2336944792 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3435081345 Hartrees. Nuclear repulsion after empirical dispersion term = 9407.8901863447 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 09:27:07 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5788881951 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1516 1517 1517 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 09:33:29 2016, MaxMem= 2147483648 cpu: 3045.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 09:33:30 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001160 0.000868 0.000646 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91343416440 Leave Link 401 at Fri Feb 5 09:34:05 2016, MaxMem= 2147483648 cpu: 281.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00783460780 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00783460780 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-04 BMatP= 8.03D-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= 0.399 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=2.88D-03 OVMax= 5.91D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.16D-05 CP: 1.00D+00 E= -4630.00910500797 Delta-E= -0.001270400177 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00910500797 IErMin= 2 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 8.03D-04 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= 0.048 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=8.04D-04 DE=-1.27D-03 OVMax= 2.06D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00901953312 Delta-E= 0.000085474854 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00901953312 IErMin= 1 ErrMin= 7.60D-05 ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 3.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=8.04D-04 DE= 8.55D-05 OVMax= 5.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -4630.00874313160 Delta-E= 0.000276401519 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00901953312 IErMin= 1 ErrMin= 7.60D-05 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 3.61D-05 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: 0.738D+00 0.262D+00 Coeff-En: 0.821D+00 0.179D+00 Coeff: 0.788D+00 0.212D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=9.06D-06 MaxDP=9.47D-04 DE= 2.76D-04 OVMax= 2.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 5.10D-01 E= -4630.00905056454 Delta-E= -0.000307432942 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00905056454 IErMin= 3 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-06 BMatP= 3.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D+00 0.884D-01 0.451D+00 Coeff: 0.460D+00 0.884D-01 0.451D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.29D-04 DE=-3.07D-04 OVMax= 8.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 3.93D-01 1.13D+00 E= -4630.00906143439 Delta-E= -0.000010869851 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00906143439 IErMin= 4 ErrMin= 8.61D-06 ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 9.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D+00 0.243D-01 0.278D+00 0.498D+00 Coeff: 0.200D+00 0.243D-01 0.278D+00 0.498D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=7.70D-05 DE=-1.09D-05 OVMax= 1.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 3.95D-01 1.16D+00 8.56D-01 E= -4630.00906162394 Delta-E= -0.000000189546 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00906162394 IErMin= 5 ErrMin= 6.56D-06 ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-08 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-01-0.203D-02 0.111D+00 0.387D+00 0.458D+00 Coeff: 0.463D-01-0.203D-02 0.111D+00 0.387D+00 0.458D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=2.51D-05 DE=-1.90D-07 OVMax= 1.03D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 3.96D-01 1.16D+00 9.03D-01 5.94D-01 E= -4630.00906171050 Delta-E= -0.000000086560 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00906171050 IErMin= 6 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 9.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-03-0.569D-02 0.362D-01 0.207D+00 0.351D+00 0.410D+00 Coeff: 0.817D-03-0.569D-02 0.362D-01 0.207D+00 0.351D+00 0.410D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.51D-05 DE=-8.66D-08 OVMax= 4.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.48D-08 CP: 1.00D+00 3.97D-01 1.16D+00 9.01D-01 6.50D-01 CP: 5.21D-01 E= -4630.00906173310 Delta-E= -0.000000022597 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00906173310 IErMin= 7 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02-0.377D-02 0.150D-01 0.108D+00 0.200D+00 0.282D+00 Coeff-Com: 0.403D+00 Coeff: -0.369D-02-0.377D-02 0.150D-01 0.108D+00 0.200D+00 0.282D+00 Coeff: 0.403D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=4.92D-06 DE=-2.26D-08 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 3.97D-01 1.17D+00 9.00D-01 6.49D-01 CP: 5.63D-01 6.60D-01 E= -4630.00906173457 Delta-E= -0.000000001472 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00906173457 IErMin= 8 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-02-0.211D-02 0.707D-02 0.558D-01 0.106D+00 0.159D+00 Coeff-Com: 0.293D+00 0.384D+00 Coeff: -0.264D-02-0.211D-02 0.707D-02 0.558D-01 0.106D+00 0.159D+00 Coeff: 0.293D+00 0.384D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=9.86D-07 DE=-1.47D-09 OVMax= 4.64D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.64D-09 CP: 1.00D+00 3.97D-01 1.17D+00 9.00D-01 6.50D-01 CP: 5.64D-01 7.21D-01 7.25D-01 E= -4630.00906173481 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4630.00906173481 IErMin= 9 ErrMin= 7.85D-08 ErrMax= 7.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02-0.846D-03 0.257D-02 0.211D-01 0.407D-01 0.635D-01 Coeff-Com: 0.136D+00 0.260D+00 0.479D+00 Coeff: -0.117D-02-0.846D-03 0.257D-02 0.211D-01 0.407D-01 0.635D-01 Coeff: 0.136D+00 0.260D+00 0.479D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=7.57D-07 DE=-2.38D-10 OVMax= 2.96D-06 SCF Done: E(RB97D) = -4630.00906173 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0026 KE= 4.617917627085D+03 PE=-2.974840493194D+04 EE= 1.109258805677D+04 Leave Link 502 at Fri Feb 5 09:49:52 2016, MaxMem= 2147483648 cpu: 7521.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 09:49:54 2016, MaxMem= 2147483648 cpu: 15.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 09:49:54 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 09:52:30 2016, MaxMem= 2147483648 cpu: 1246.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.89136757D-02 1.23146660D-01 3.73536541D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000476973 -0.000245732 0.000205921 2 15 -0.000040321 0.000178676 0.000316710 3 6 -0.000370587 -0.000114033 -0.000187008 4 6 -0.000039843 0.000263996 0.000078481 5 6 0.000028525 -0.000000088 -0.000036458 6 1 0.000007670 -0.000007499 -0.000033674 7 6 0.000016889 -0.000022729 -0.000072624 8 6 -0.000026290 -0.000003615 0.000023286 9 1 -0.000087069 0.000085882 -0.000067366 10 6 -0.000092335 -0.000096946 0.000018759 11 6 0.000018263 -0.000049246 0.000001794 12 1 0.000019681 0.000019372 0.000033839 13 6 -0.000125644 0.000018816 -0.000068068 14 1 0.000047148 0.000180565 -0.000091862 15 1 -0.000021172 0.000012619 0.000007794 16 1 0.000035070 -0.000009399 -0.000041681 17 6 -0.000170147 0.000019868 -0.000037546 18 1 -0.000014629 -0.000038099 0.000008595 19 1 0.000019299 -0.000020244 0.000014662 20 1 -0.000070314 0.000096679 0.000068729 21 6 0.000019108 -0.000036679 0.000058476 22 1 0.000017846 0.000016398 0.000044591 23 6 0.000065915 -0.000104998 -0.000125097 24 1 0.000018442 0.000051740 -0.000049429 25 1 0.000092199 0.000005894 -0.000044227 26 1 0.000183423 -0.000076583 -0.000001891 27 6 -0.000110041 -0.000004555 0.000039833 28 1 0.000007679 0.000012321 -0.000005717 29 1 -0.000006397 0.000016772 -0.000008486 30 1 0.000109053 0.000107382 0.000213998 31 6 -0.000069167 -0.000164976 -0.000371323 32 6 -0.000082855 0.000084431 0.000085341 33 6 0.000015466 0.000095461 0.000029316 34 1 -0.000071873 0.000022327 0.000056917 35 6 -0.000117233 -0.000015078 -0.000016090 36 6 -0.000107440 -0.000154463 -0.000045522 37 1 0.000088857 -0.000047242 -0.000066786 38 6 0.000041819 -0.000072887 -0.000249617 39 6 0.000016703 0.000115438 0.000184590 40 1 -0.000045369 -0.000014432 -0.000179189 41 6 0.000101241 -0.000059610 -0.000042883 42 1 -0.000035484 -0.000048791 -0.000120634 43 1 0.000016469 -0.000008450 0.000012745 44 1 0.000056574 0.000036120 -0.000047193 45 6 0.000024042 0.000336886 0.000117292 46 1 0.000014298 0.000013883 0.000037862 47 1 0.000019536 0.000014958 0.000031992 48 1 0.000064253 0.000080064 0.000084294 49 6 0.000063918 0.000303049 0.000120455 50 1 -0.000076197 -0.000220187 0.000263112 51 6 0.000024528 -0.000092837 -0.000125831 52 1 -0.000020481 0.000003425 0.000029923 53 1 0.000051176 -0.000007000 0.000008120 54 1 0.000027089 -0.000016186 0.000028630 55 6 -0.000164979 0.000037846 -0.000070376 56 1 0.000031481 0.000172176 0.000024726 57 1 -0.000004103 -0.000043267 0.000016915 58 1 0.000215640 -0.000042658 0.000164391 59 6 -0.000210885 0.000225907 -0.000194813 60 6 0.000049132 -0.000002350 -0.000023081 61 6 0.000061865 -0.000027214 0.000055375 62 1 -0.000014437 -0.000000906 -0.000064159 63 6 -0.000116145 0.000040037 -0.000051864 64 6 -0.000034400 -0.000112262 -0.000014466 65 1 0.000023083 0.000045546 0.000052931 66 6 0.000068800 -0.000066111 0.000039728 67 6 0.000061866 0.000031519 0.000119060 68 1 0.000052447 0.000097007 0.000034670 69 6 0.000034385 -0.000036876 -0.000049324 70 1 0.000044019 -0.000006554 0.000089613 71 1 0.000007787 0.000035631 -0.000005021 72 1 -0.000024571 0.000009065 -0.000025818 73 6 0.000055238 -0.000057603 0.000062710 74 1 -0.000042048 -0.000040784 0.000005988 75 1 -0.000011780 0.000024755 -0.000012190 76 1 0.000013961 -0.000018910 -0.000010624 77 6 -0.000001875 -0.000253137 -0.000173671 78 1 0.000039598 -0.000080588 -0.000060799 79 6 0.000157698 0.000022608 0.000117234 80 1 -0.000079801 0.000027161 0.000015040 81 1 0.000110172 -0.000005900 -0.000041419 82 1 -0.000044422 -0.000041188 -0.000018825 83 6 0.000284184 -0.000023555 0.000183021 84 1 -0.000015745 -0.000029926 -0.000064355 85 1 0.000005812 -0.000125126 0.000057586 86 1 -0.000019981 0.000014964 0.000032852 87 6 -0.000088256 -0.000057949 -0.000062814 88 6 0.000119862 -0.000039029 -0.000130096 89 6 0.000024028 0.000034101 0.000034859 90 1 -0.000048248 0.000038074 -0.000058168 91 6 0.000011605 0.000027695 -0.000035934 92 6 -0.000117133 -0.000019803 -0.000026203 93 1 -0.000018149 0.000001282 0.000036687 94 6 0.000133396 -0.000089216 -0.000008307 95 6 -0.000113317 -0.000040399 0.000017925 96 1 -0.000151415 0.000151048 0.000088751 97 6 -0.000000160 0.000004594 -0.000018258 98 1 0.000057273 0.000048866 0.000111281 99 1 0.000042983 -0.000068988 -0.000007601 100 1 -0.000029597 0.000041809 0.000034440 101 6 0.000063696 -0.000028202 0.000099247 102 1 -0.000006753 0.000036980 -0.000007262 103 1 0.000002002 0.000015631 -0.000046966 104 1 -0.000036795 -0.000032926 -0.000002305 105 6 -0.000018812 0.000054990 -0.000009616 106 1 -0.000087511 -0.000049114 -0.000014305 107 6 0.000043177 0.000058289 0.000113738 108 1 -0.000041593 -0.000005649 -0.000032033 109 1 0.000010801 -0.000020581 0.000001793 110 1 -0.000018448 0.000016515 0.000009579 111 6 -0.000016776 -0.000009218 -0.000065766 112 1 -0.000028212 0.000023762 0.000019558 113 1 0.000053386 -0.000018381 0.000047050 114 1 0.000012401 -0.000008622 -0.000001336 115 32 -0.000274081 -0.000317742 -0.000389501 116 1 -0.000015232 0.000019496 0.000007580 117 1 -0.000000501 -0.000007804 -0.000027948 118 1 0.000034059 0.000030502 0.000035131 119 1 -0.000037942 0.000000246 0.000005913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476973 RMS 0.000095840 Leave Link 716 at Fri Feb 5 09:52:30 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001742984 RMS 0.000211882 Search for a local minimum. Step number 22 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21188D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 DE= -1.17D-04 DEPred=-1.52D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 1.4142D-01 2.8059D-01 Trust test= 7.70D-01 RLast= 9.35D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00200 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00232 0.00233 Eigenvalues --- 0.00236 0.00238 0.00244 0.00258 0.00303 Eigenvalues --- 0.00312 0.00323 0.00363 0.00379 0.00416 Eigenvalues --- 0.00445 0.00484 0.00594 0.00750 0.01007 Eigenvalues --- 0.01122 0.01211 0.01219 0.01234 0.01274 Eigenvalues --- 0.01297 0.01333 0.01360 0.01400 0.01499 Eigenvalues --- 0.01693 0.01807 0.01859 0.01895 0.01956 Eigenvalues --- 0.01998 0.02107 0.02121 0.02127 0.02129 Eigenvalues --- 0.02134 0.02139 0.02144 0.02160 0.02169 Eigenvalues --- 0.02171 0.02175 0.02183 0.02186 0.02203 Eigenvalues --- 0.02209 0.02219 0.02226 0.02631 0.03248 Eigenvalues --- 0.03354 0.03440 0.03603 0.03650 0.03702 Eigenvalues --- 0.03719 0.03822 0.03979 0.04146 0.04673 Eigenvalues --- 0.04788 0.04824 0.04862 0.04879 0.04906 Eigenvalues --- 0.04978 0.05033 0.05095 0.05234 0.05288 Eigenvalues --- 0.05347 0.05367 0.05375 0.05388 0.05390 Eigenvalues --- 0.05394 0.05401 0.05412 0.05426 0.05433 Eigenvalues --- 0.05441 0.05443 0.05453 0.05459 0.05471 Eigenvalues --- 0.05479 0.05504 0.05548 0.05549 0.05558 Eigenvalues --- 0.05559 0.05566 0.05575 0.05585 0.05588 Eigenvalues --- 0.05592 0.05602 0.05611 0.05617 0.05625 Eigenvalues --- 0.05641 0.05650 0.05661 0.05695 0.05718 Eigenvalues --- 0.05744 0.05907 0.06043 0.07119 0.07649 Eigenvalues --- 0.08720 0.09448 0.10565 0.12172 0.13789 Eigenvalues --- 0.14361 0.15513 0.15807 0.15964 0.15966 Eigenvalues --- 0.15983 0.15984 0.15994 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 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 0.16000 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 0.16006 0.16009 0.16019 0.16020 Eigenvalues --- 0.16027 0.16044 0.16072 0.16096 0.16158 Eigenvalues --- 0.16388 0.16463 0.16611 0.16700 0.16881 Eigenvalues --- 0.16998 0.17035 0.17911 0.18064 0.18236 Eigenvalues --- 0.18384 0.18386 0.18645 0.18738 0.18916 Eigenvalues --- 0.19248 0.20319 0.21493 0.21557 0.22006 Eigenvalues --- 0.22060 0.22072 0.22146 0.22240 0.22677 Eigenvalues --- 0.23213 0.23391 0.23430 0.23441 0.24172 Eigenvalues --- 0.24370 0.24486 0.24672 0.24724 0.24776 Eigenvalues --- 0.24804 0.24872 0.24938 0.25304 0.26721 Eigenvalues --- 0.27630 0.28076 0.28102 0.28139 0.28186 Eigenvalues --- 0.28213 0.28230 0.28249 0.28337 0.28346 Eigenvalues --- 0.28358 0.28430 0.28532 0.28543 0.28580 Eigenvalues --- 0.28750 0.28958 0.29044 0.29261 0.29362 Eigenvalues --- 0.29422 0.29537 0.29859 0.30637 0.30783 Eigenvalues --- 0.31308 0.31647 0.32542 0.33513 0.33785 Eigenvalues --- 0.33809 0.33824 0.33837 0.33844 0.33847 Eigenvalues --- 0.33861 0.33866 0.33868 0.33870 0.33876 Eigenvalues --- 0.33881 0.33883 0.33894 0.33905 0.33909 Eigenvalues --- 0.33917 0.33920 0.33928 0.33937 0.33941 Eigenvalues --- 0.33946 0.33952 0.33956 0.33965 0.33977 Eigenvalues --- 0.33979 0.33983 0.33991 0.34000 0.34006 Eigenvalues --- 0.34018 0.34045 0.34063 0.34069 0.34110 Eigenvalues --- 0.34127 0.34145 0.34185 0.34189 0.34246 Eigenvalues --- 0.34270 0.34281 0.34314 0.34320 0.34363 Eigenvalues --- 0.34409 0.34509 0.34648 0.34701 0.34802 Eigenvalues --- 0.34909 0.34986 0.34993 0.35007 0.35026 Eigenvalues --- 0.35027 0.35063 0.35094 0.35113 0.35135 Eigenvalues --- 0.35243 0.35279 0.35373 0.35837 0.36772 Eigenvalues --- 0.37854 0.39175 0.39497 0.39818 0.40486 Eigenvalues --- 0.41223 0.42556 0.42972 0.43099 0.43709 Eigenvalues --- 0.43846 0.45030 0.45363 0.45425 0.45435 Eigenvalues --- 0.45462 0.45563 0.45726 0.45834 0.46822 Eigenvalues --- 0.46944 0.47033 0.47087 0.48953 0.55114 Eigenvalues --- 0.60810 0.77318 0.83073 1.06982 2.05985 Eigenvalues --- 3.49846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-3.89481180D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -3.95D-04 SmlDif= 1.00D-05 RMS Error= 0.3418264143D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.42794 0.16280 0.05693 0.35233 Iteration 1 RMS(Cart)= 0.00996561 RMS(Int)= 0.00002642 Iteration 2 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ITry= 1 IFail=0 DXMaxC= 5.68D-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 3.51919 0.00003 0.00051 -0.00088 -0.00037 3.51882 R2 3.51735 -0.00035 0.00002 -0.00033 -0.00031 3.51704 R3 4.55248 -0.00019 0.00169 -0.00318 -0.00148 4.55100 R4 3.52406 0.00000 0.00024 -0.00026 -0.00002 3.52404 R5 3.57632 -0.00024 -0.00106 0.00140 0.00034 3.57666 R6 4.64037 0.00045 0.00065 0.00095 0.00160 4.64197 R7 2.70597 0.00059 0.00021 0.00041 0.00061 2.70659 R8 2.68572 0.00012 0.00036 -0.00078 -0.00042 2.68531 R9 2.64386 -0.00014 -0.00013 -0.00008 -0.00021 2.64365 R10 2.90394 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-0.00032 0.00118 0.00085 0.10627 D176 -3.02330 0.00006 -0.00110 0.00239 0.00129 -3.02201 D177 -0.01169 0.00001 -0.00110 0.00092 -0.00017 -0.01186 D178 2.07329 0.00007 -0.00099 0.00111 0.00012 2.07341 D179 -2.03418 0.00002 -0.00106 0.00091 -0.00015 -2.03433 D180 3.05108 -0.00004 -0.00011 -0.00067 -0.00078 3.05029 D181 -1.14713 0.00002 0.00000 -0.00049 -0.00049 -1.14762 D182 1.02858 -0.00004 -0.00007 -0.00069 -0.00076 1.02782 D183 0.06757 -0.00005 0.00012 -0.00069 -0.00057 0.06701 D184 -3.11906 -0.00004 0.00002 -0.00071 -0.00069 -3.11975 D185 -3.06101 -0.00003 -0.00066 0.00054 -0.00012 -3.06113 D186 0.03554 -0.00002 -0.00076 0.00052 -0.00024 0.03529 D187 3.05921 0.00000 -0.00049 -0.00012 -0.00061 3.05860 D188 -0.06598 -0.00002 0.00018 -0.00058 -0.00040 -0.06638 D189 -0.03747 -0.00001 -0.00040 -0.00009 -0.00049 -0.03796 D190 3.12053 -0.00003 0.00027 -0.00055 -0.00028 3.12025 D191 -0.04581 0.00006 -0.00049 0.00163 0.00114 -0.04467 D192 2.96304 0.00009 -0.00044 0.00016 -0.00028 2.96276 D193 3.11224 0.00004 0.00018 0.00117 0.00135 3.11359 D194 -0.16210 0.00007 0.00023 -0.00030 -0.00007 -0.16217 D195 -0.72471 0.00002 -0.00637 0.00843 0.00206 -0.72265 D196 1.29005 0.00006 -0.00437 0.00603 0.00167 1.29171 D197 -2.78140 0.00007 -0.00544 0.00659 0.00116 -2.78024 D198 2.55230 -0.00007 -0.00651 0.00999 0.00348 2.55578 D199 -1.71612 -0.00003 -0.00450 0.00759 0.00308 -1.71304 D200 0.49562 -0.00002 -0.00558 0.00815 0.00258 0.49820 D201 -1.06546 -0.00001 -0.00251 -0.00011 -0.00262 -1.06808 D202 3.12332 -0.00001 -0.00289 0.00044 -0.00245 3.12087 D203 1.04263 0.00000 -0.00274 0.00028 -0.00246 1.04017 D204 1.02886 0.00000 -0.00274 0.00051 -0.00223 1.02663 D205 -1.06555 0.00000 -0.00312 0.00106 -0.00206 -1.06761 D206 3.13695 0.00001 -0.00297 0.00090 -0.00208 3.13487 D207 3.04802 -0.00005 -0.00283 0.00041 -0.00242 3.04561 D208 0.95361 -0.00006 -0.00320 0.00096 -0.00225 0.95137 D209 -1.12707 -0.00005 -0.00306 0.00079 -0.00226 -1.12934 D210 -1.13201 0.00000 -0.00186 0.00342 0.00156 -1.13045 D211 3.06391 0.00000 -0.00170 0.00313 0.00143 3.06534 D212 0.96763 0.00001 -0.00157 0.00296 0.00139 0.96902 D213 3.10317 0.00000 -0.00178 0.00310 0.00132 3.10450 D214 1.01591 0.00000 -0.00163 0.00281 0.00119 1.01710 D215 -1.08038 0.00000 -0.00150 0.00265 0.00115 -1.07923 D216 1.06882 -0.00001 -0.00205 0.00340 0.00135 1.07017 D217 -1.01844 -0.00001 -0.00189 0.00311 0.00122 -1.01723 D218 -3.11473 0.00000 -0.00176 0.00294 0.00118 -3.11355 D219 -0.95074 -0.00008 -0.00463 0.00380 -0.00083 -0.95157 D220 -3.05168 -0.00006 -0.00501 0.00460 -0.00041 -3.05209 D221 1.12932 -0.00002 -0.00426 0.00385 -0.00040 1.12891 D222 1.08214 -0.00005 -0.00431 0.00404 -0.00027 1.08186 D223 -1.01879 -0.00003 -0.00470 0.00484 0.00014 -1.01865 D224 -3.12099 0.00001 -0.00394 0.00410 0.00015 -3.12084 D225 3.07818 0.00002 -0.00419 0.00422 0.00003 3.07820 D226 0.97724 0.00003 -0.00457 0.00501 0.00044 0.97769 D227 -1.12495 0.00007 -0.00382 0.00427 0.00045 -1.12450 D228 -1.20806 -0.00002 0.00152 -0.00061 0.00091 -1.20716 D229 3.00449 -0.00003 0.00168 -0.00080 0.00088 3.00538 D230 0.90063 0.00002 0.00147 -0.00025 0.00122 0.90185 D231 2.99041 0.00002 0.00262 -0.00288 -0.00026 2.99015 D232 0.91978 0.00001 0.00279 -0.00307 -0.00028 0.91950 D233 -1.18408 0.00006 0.00258 -0.00252 0.00006 -1.18402 D234 0.98031 -0.00005 0.00107 -0.00101 0.00006 0.98036 D235 -1.09032 -0.00006 0.00123 -0.00120 0.00003 -1.09029 D236 3.08900 -0.00001 0.00102 -0.00065 0.00037 3.08938 D237 3.09303 -0.00001 -0.00019 -0.00033 -0.00052 3.09251 D238 -0.08862 -0.00004 0.00161 -0.00224 -0.00062 -0.08924 D239 -0.02875 -0.00005 0.00051 -0.00107 -0.00055 -0.02930 D240 3.07279 -0.00008 0.00232 -0.00297 -0.00066 3.07213 D241 -3.09491 0.00000 0.00099 -0.00090 0.00009 -3.09482 D242 0.09537 -0.00001 0.00224 -0.00297 -0.00074 0.09464 D243 0.02502 0.00004 0.00022 -0.00008 0.00014 0.02516 D244 -3.06787 0.00003 0.00146 -0.00216 -0.00069 -3.06857 D245 -3.14126 0.00003 0.00003 0.00117 0.00120 -3.14006 D246 0.01156 0.00002 -0.00078 0.00144 0.00065 0.01221 D247 0.03794 0.00006 -0.00164 0.00295 0.00130 0.03924 D248 -3.09243 0.00005 -0.00246 0.00321 0.00076 -3.09167 D249 -0.10333 0.00003 -0.00446 0.01029 0.00583 -0.09750 D250 1.95085 0.00005 -0.00475 0.01062 0.00586 1.95672 D251 -2.15108 0.00002 -0.00493 0.01119 0.00626 -2.14482 D252 2.99929 -0.00001 -0.00271 0.00843 0.00572 3.00501 D253 -1.22971 0.00002 -0.00301 0.00876 0.00575 -1.22396 D254 0.95154 -0.00002 -0.00319 0.00934 0.00615 0.95769 D255 0.00961 0.00001 0.00030 -0.00062 -0.00032 0.00929 D256 3.14101 0.00000 0.00049 -0.00059 -0.00011 3.14090 D257 -3.12067 0.00000 -0.00052 -0.00035 -0.00087 -3.12154 D258 0.01073 -0.00001 -0.00033 -0.00032 -0.00066 0.01007 D259 3.11444 -0.00002 -0.00007 -0.00023 -0.00030 3.11414 D260 -0.01334 -0.00002 0.00047 -0.00058 -0.00012 -0.01345 D261 -0.01697 -0.00001 -0.00026 -0.00025 -0.00051 -0.01748 D262 3.13844 -0.00001 0.00028 -0.00060 -0.00033 3.13811 D263 -0.00421 0.00000 -0.00071 0.00092 0.00020 -0.00401 D264 3.09328 0.00000 -0.00186 0.00277 0.00092 3.09419 D265 -3.13208 -0.00001 -0.00019 0.00057 0.00038 -3.13169 D266 -0.03459 -0.00001 -0.00133 0.00243 0.00110 -0.03349 D267 -0.09730 -0.00008 -0.00296 0.00086 -0.00210 -0.09940 D268 1.95053 -0.00012 -0.00285 0.00035 -0.00250 1.94803 D269 -2.18103 -0.00008 -0.00258 0.00116 -0.00142 -2.18245 D270 3.09159 -0.00008 -0.00175 -0.00114 -0.00288 3.08870 D271 -1.14377 -0.00012 -0.00164 -0.00165 -0.00329 -1.14706 D272 1.00786 -0.00008 -0.00137 -0.00084 -0.00221 1.00565 D273 -1.04325 -0.00009 0.00216 -0.00792 -0.00575 -1.04900 D274 -3.13577 -0.00008 0.00171 -0.00721 -0.00550 -3.14128 D275 1.06282 -0.00006 0.00175 -0.00700 -0.00524 1.05758 D276 1.01123 -0.00001 0.00171 -0.00710 -0.00539 1.00584 D277 -1.08129 0.00000 0.00125 -0.00640 -0.00514 -1.08644 D278 3.11730 0.00003 0.00130 -0.00618 -0.00488 3.11242 D279 3.04766 -0.00004 0.00205 -0.00812 -0.00607 3.04159 D280 0.95514 -0.00003 0.00160 -0.00742 -0.00582 0.94931 D281 -1.12946 0.00000 0.00164 -0.00720 -0.00556 -1.13502 D282 -1.16451 -0.00001 -0.00098 0.00137 0.00039 -1.16412 D283 3.03378 -0.00002 -0.00092 0.00126 0.00034 3.03412 D284 0.94043 -0.00001 -0.00069 0.00091 0.00022 0.94065 D285 3.06756 -0.00003 -0.00125 0.00168 0.00044 3.06800 D286 0.98267 -0.00004 -0.00118 0.00157 0.00039 0.98306 D287 -1.11068 -0.00003 -0.00096 0.00122 0.00027 -1.11041 D288 1.02799 0.00005 -0.00154 0.00260 0.00106 1.02905 D289 -1.05691 0.00004 -0.00148 0.00249 0.00102 -1.05589 D290 3.13293 0.00005 -0.00125 0.00214 0.00089 3.13382 D291 -1.02801 0.00003 0.00104 -0.00211 -0.00106 -1.02908 D292 -3.11767 0.00003 0.00072 -0.00165 -0.00093 -3.11860 D293 1.08216 0.00002 0.00072 -0.00168 -0.00096 1.08121 D294 1.04728 -0.00002 0.00095 -0.00272 -0.00176 1.04552 D295 -1.04237 -0.00002 0.00063 -0.00226 -0.00163 -1.04400 D296 -3.12573 -0.00002 0.00063 -0.00229 -0.00165 -3.12738 D297 3.07945 -0.00002 0.00100 -0.00339 -0.00239 3.07706 D298 0.98979 -0.00002 0.00068 -0.00294 -0.00226 0.98753 D299 -1.09356 -0.00002 0.00068 -0.00296 -0.00228 -1.09585 D300 -1.13217 0.00001 0.00348 -0.00530 -0.00183 -1.13400 D301 3.06944 0.00003 0.00333 -0.00482 -0.00149 3.06795 D302 0.98122 0.00001 0.00355 -0.00522 -0.00166 0.97955 D303 3.05220 0.00000 0.00363 -0.00473 -0.00110 3.05110 D304 0.97063 0.00003 0.00348 -0.00425 -0.00077 0.96986 D305 -1.11760 0.00001 0.00370 -0.00464 -0.00094 -1.11854 D306 1.03237 -0.00002 0.00310 -0.00383 -0.00073 1.03163 D307 -1.04921 0.00001 0.00296 -0.00336 -0.00040 -1.04961 D308 -3.13743 -0.00001 0.00318 -0.00375 -0.00057 -3.13800 Item Value Threshold Converged? Maximum Force 0.001743 0.000015 NO RMS Force 0.000212 0.000010 NO Maximum Displacement 0.056829 0.000060 NO RMS Displacement 0.009967 0.000040 NO Predicted change in Energy=-3.803991D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 09:52:35 2016, MaxMem= 2147483648 cpu: 34.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.16D-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 -2.142223 -0.204929 0.958108 2 15 0 1.495084 -0.248193 -0.508754 3 6 0 -2.534382 -1.224526 -0.549863 4 6 0 -3.087920 -2.519431 -0.288720 5 6 0 -3.625965 -3.254895 -1.350176 6 1 0 -4.063389 -4.231395 -1.159013 7 6 0 -3.616405 -2.759988 -2.653324 8 6 0 -3.010059 -1.538345 -2.913366 9 1 0 -2.973358 -1.169018 -3.935888 10 6 0 -2.439752 -0.762702 -1.890392 11 6 0 -3.141436 -3.142006 1.115217 12 1 0 -2.301391 -2.739631 1.696012 13 6 0 -4.438526 -2.756464 1.858000 14 1 0 -4.480355 -1.679017 2.046261 15 1 0 -4.488242 -3.275982 2.825342 16 1 0 -5.315541 -3.047647 1.263341 17 6 0 -2.995630 -4.677822 1.119047 18 1 0 -3.897044 -5.169702 0.729964 19 1 0 -2.856688 -5.022290 2.152253 20 1 0 -2.139395 -5.012976 0.522616 21 6 0 -1.732872 0.522633 -2.316873 22 1 0 -1.220267 0.936634 -1.441841 23 6 0 -0.670548 0.231849 -3.400740 24 1 0 0.081326 -0.478001 -3.040347 25 1 0 -0.165949 1.165037 -3.677808 26 1 0 -1.135556 -0.171418 -4.309212 27 6 0 -2.713903 1.580624 -2.861530 28 1 0 -3.235592 1.190300 -3.746802 29 1 0 -2.159642 2.478835 -3.162556 30 1 0 -3.459091 1.870028 -2.118762 31 6 0 -2.815294 1.505374 0.665406 32 6 0 -2.060818 2.689104 0.934854 33 6 0 -2.608825 3.939587 0.615800 34 1 0 -2.021627 4.836775 0.790675 35 6 0 -3.902985 4.059091 0.116208 36 6 0 -4.681357 2.915529 -0.021666 37 1 0 -5.714140 3.003470 -0.353657 38 6 0 -4.174139 1.638719 0.256077 39 6 0 -0.748204 2.659970 1.694186 40 1 0 -0.141568 1.820985 1.262906 41 6 0 0.146138 3.900897 1.580525 42 1 0 0.286112 4.208228 0.541408 43 1 0 1.130017 3.676358 2.006201 44 1 0 -0.288787 4.738660 2.143339 45 6 0 -1.012311 2.347278 3.183826 46 1 0 -1.578271 3.179095 3.624930 47 1 0 -0.065179 2.236609 3.727537 48 1 0 -1.599693 1.429974 3.310401 49 6 0 -5.165155 0.479336 0.167177 50 1 0 -4.641327 -0.454658 0.360121 51 6 0 -6.235522 0.623207 1.268909 52 1 0 -5.768868 0.679178 2.261096 53 1 0 -6.913628 -0.241093 1.248807 54 1 0 -6.832288 1.533365 1.120546 55 6 0 -5.817846 0.339898 -1.220759 56 1 0 -6.385775 1.241776 -1.487152 57 1 0 -6.513471 -0.510043 -1.217519 58 1 0 -5.061442 0.161595 -1.990852 59 6 0 2.728486 -1.641721 -0.388598 60 6 0 4.008542 -1.478074 -0.981756 61 6 0 4.975526 -2.478996 -0.805509 62 1 0 5.963969 -2.333903 -1.238805 63 6 0 4.692307 -3.647949 -0.108070 64 6 0 3.394712 -3.864706 0.358595 65 1 0 3.153387 -4.811391 0.835105 66 6 0 2.397436 -2.893756 0.205735 67 6 0 4.370266 -0.308023 -1.897862 68 1 0 3.492054 0.332139 -2.007529 69 6 0 5.515121 0.561827 -1.350159 70 1 0 5.245452 1.011346 -0.389510 71 1 0 5.744344 1.370525 -2.057619 72 1 0 6.426098 -0.037544 -1.213646 73 6 0 4.705506 -0.825597 -3.313405 74 1 0 5.606404 -1.453380 -3.303023 75 1 0 4.888681 0.022286 -3.988222 76 1 0 3.877377 -1.422740 -3.716450 77 6 0 0.952330 -3.263746 0.514836 78 1 0 0.443363 -2.363309 0.932539 79 6 0 0.230671 -3.602768 -0.804807 80 1 0 0.325461 -2.782127 -1.524910 81 1 0 -0.835119 -3.787430 -0.641373 82 1 0 0.688256 -4.501127 -1.242208 83 6 0 0.753495 -4.364313 1.565355 84 1 0 1.086558 -5.337674 1.180981 85 1 0 -0.310649 -4.452466 1.810254 86 1 0 1.312283 -4.142904 2.483287 87 6 0 2.482196 1.239466 0.119528 88 6 0 2.435302 2.415893 -0.685952 89 6 0 3.090278 3.577690 -0.260603 90 1 0 3.043810 4.467419 -0.885881 91 6 0 3.804384 3.609806 0.932312 92 6 0 3.875494 2.458858 1.709553 93 1 0 4.454537 2.472185 2.630734 94 6 0 3.233891 1.267035 1.334100 95 6 0 1.737721 2.471945 -2.042514 96 1 0 1.404948 1.458739 -2.282359 97 6 0 0.489001 3.371124 -2.010538 98 1 0 -0.248691 3.009643 -1.285048 99 1 0 0.011041 3.390007 -2.998858 100 1 0 0.758870 4.402630 -1.743664 101 6 0 2.698845 2.911437 -3.165474 102 1 0 3.020927 3.953368 -3.034869 103 1 0 2.193895 2.834363 -4.138267 104 1 0 3.594009 2.277685 -3.186418 105 6 0 3.459221 0.070574 2.260507 106 1 0 2.873278 -0.776827 1.900821 107 6 0 4.937008 -0.375448 2.242962 108 1 0 5.252942 -0.651563 1.233389 109 1 0 5.067425 -1.248527 2.896419 110 1 0 5.588711 0.429698 2.609432 111 6 0 3.019442 0.363709 3.710207 112 1 0 3.638514 1.150439 4.161878 113 1 0 3.128502 -0.543323 4.320320 114 1 0 1.969872 0.679683 3.750148 115 32 0 0.185881 -0.282752 1.569422 116 1 0 4.309440 4.520833 1.250011 117 1 0 -4.061025 -3.337154 -3.462688 118 1 0 -4.311538 5.039584 -0.122346 119 1 0 5.460821 -4.405420 0.036622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760151 0.0494764 0.0413783 Leave Link 202 at Fri Feb 5 09:52:35 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9409.7145331611 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3435887579 Hartrees. Nuclear repulsion after empirical dispersion term = 9409.3709444032 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 09:52:35 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.80D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5783030321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 09:58:55 2016, MaxMem= 2147483648 cpu: 3020.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 09:58:55 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 -0.000213 0.000013 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91385067223 Leave Link 401 at Fri Feb 5 09:59:31 2016, MaxMem= 2147483648 cpu: 280.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00877217526 DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00877217526 IErMin= 1 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=1.17D-03 OVMax= 3.08D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 E= -4630.00912571508 Delta-E= -0.000353539828 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00912571508 IErMin= 2 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 2.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01 0.987D+00 Coeff: 0.133D-01 0.987D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=8.09D-04 DE=-3.54D-04 OVMax= 1.23D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00906449521 Delta-E= 0.000061219869 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00906449521 IErMin= 1 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=8.09D-04 DE= 6.12D-05 OVMax= 3.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -4630.00896556597 Delta-E= 0.000098929242 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00906449521 IErMin= 1 ErrMin= 5.68D-05 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: 0.743D+00 0.257D+00 Coeff-En: 0.828D+00 0.172D+00 Coeff: 0.792D+00 0.208D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=6.84D-04 DE= 9.89D-05 OVMax= 2.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 6.27D-01 E= -4630.00907531660 Delta-E= -0.000109750628 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00907531660 IErMin= 3 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D+00 0.716D-01 0.496D+00 Coeff: 0.432D+00 0.716D-01 0.496D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.48D-04 DE=-1.10D-04 OVMax= 5.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 5.60D-01 1.10D+00 E= -4630.00907836045 Delta-E= -0.000003043851 Rises=F Damp=F DIIS: error= 9.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00907836045 IErMin= 4 ErrMin= 9.54D-06 ErrMax= 9.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D+00-0.441D-03 0.376D+00 0.452D+00 Coeff: 0.173D+00-0.441D-03 0.376D+00 0.452D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=8.43D-05 DE=-3.04D-06 OVMax= 3.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 5.55D-01 1.15D+00 7.17D-01 E= -4630.00907865569 Delta-E= -0.000000295233 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00907865569 IErMin= 5 ErrMin= 5.80D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-01-0.215D-01 0.172D+00 0.372D+00 0.457D+00 Coeff: 0.199D-01-0.215D-01 0.172D+00 0.372D+00 0.457D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.85D-05 DE=-2.95D-07 OVMax= 9.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 5.60D-01 1.15D+00 7.80D-01 5.38D-01 E= -4630.00907876255 Delta-E= -0.000000106866 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00907876255 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02-0.144D-01 0.782D-01 0.204D+00 0.307D+00 0.430D+00 Coeff: -0.429D-02-0.144D-01 0.782D-01 0.204D+00 0.307D+00 0.430D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=9.51D-06 DE=-1.07D-07 OVMax= 2.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 5.61D-01 1.16D+00 7.68D-01 5.79D-01 CP: 6.32D-01 E= -4630.00907877079 Delta-E= -0.000000008238 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00907877079 IErMin= 7 ErrMin= 4.93D-07 ErrMax= 4.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-10 BMatP= 8.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02-0.817D-02 0.408D-01 0.113D+00 0.178D+00 0.300D+00 Coeff-Com: 0.381D+00 Coeff: -0.434D-02-0.817D-02 0.408D-01 0.113D+00 0.178D+00 0.300D+00 Coeff: 0.381D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.17D-06 DE=-8.24D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 5.61D-01 1.16D+00 7.67D-01 5.69D-01 CP: 6.58D-01 7.42D-01 E= -4630.00907877310 Delta-E= -0.000000002316 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00907877310 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 9.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02-0.383D-02 0.184D-01 0.536D-01 0.853D-01 0.158D+00 Coeff-Com: 0.278D+00 0.412D+00 Coeff: -0.250D-02-0.383D-02 0.184D-01 0.536D-01 0.853D-01 0.158D+00 Coeff: 0.278D+00 0.412D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=7.88D-07 DE=-2.32D-09 OVMax= 3.29D-06 SCF Done: E(RB97D) = -4630.00907877 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0026 KE= 4.617926307365D+03 PE=-2.975137154391D+04 EE= 1.109406521337D+04 Leave Link 502 at Fri Feb 5 10:13:44 2016, MaxMem= 2147483648 cpu: 6780.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 10:13:46 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 10:13:46 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 10:16:22 2016, MaxMem= 2147483648 cpu: 1246.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 6.01066276D-02 1.16394780D-01 3.86443683D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000140143 0.000105450 -0.000009018 2 15 0.000175622 0.000067462 0.000062090 3 6 -0.000006476 0.000113594 -0.000240422 4 6 0.000233280 0.000162315 0.000086574 5 6 -0.000070594 -0.000115104 0.000048029 6 1 -0.000019779 -0.000036172 0.000045981 7 6 0.000015129 0.000009722 -0.000034547 8 6 0.000085096 -0.000085565 0.000077253 9 1 0.000117394 -0.000044863 0.000050456 10 6 -0.000229795 -0.000289872 0.000049655 11 6 -0.000042376 -0.000086401 0.000076065 12 1 -0.000068556 -0.000032633 0.000010114 13 6 0.000048597 -0.000175916 -0.000057977 14 1 0.000009743 -0.000080912 0.000035951 15 1 -0.000021205 -0.000003963 -0.000004429 16 1 0.000062143 0.000001466 0.000018051 17 6 -0.000047509 0.000118400 -0.000114951 18 1 0.000004888 0.000000625 -0.000044417 19 1 0.000026671 0.000015487 0.000002073 20 1 -0.000075448 0.000068823 0.000067759 21 6 0.000183123 0.000047701 0.000060377 22 1 0.000092642 -0.000031648 0.000166169 23 6 -0.000207710 0.000055074 -0.000007633 24 1 -0.000047704 -0.000040866 0.000064259 25 1 -0.000048198 0.000033975 0.000017094 26 1 -0.000123227 0.000079486 0.000048267 27 6 -0.000040714 0.000056590 0.000054413 28 1 0.000001868 -0.000001052 0.000023615 29 1 0.000032068 -0.000022054 -0.000006760 30 1 0.000085516 0.000053180 0.000142109 31 6 -0.000226036 0.000040215 -0.000514214 32 6 -0.000114396 -0.000061813 -0.000112334 33 6 0.000055973 0.000001803 0.000068608 34 1 -0.000042052 -0.000008420 0.000026672 35 6 -0.000096302 -0.000030388 -0.000020506 36 6 -0.000052392 -0.000033172 0.000061266 37 1 0.000016107 -0.000029515 -0.000021623 38 6 0.000047624 -0.000080360 -0.000173308 39 6 0.000055306 0.000433789 0.000179323 40 1 -0.000004459 0.000033422 -0.000061977 41 6 0.000130999 -0.000024930 -0.000131472 42 1 -0.000024894 -0.000005319 -0.000006752 43 1 -0.000028765 0.000001324 0.000029901 44 1 -0.000040415 0.000007969 -0.000007475 45 6 -0.000047364 -0.000142013 -0.000075890 46 1 -0.000017167 -0.000006286 0.000006554 47 1 0.000000934 -0.000001369 0.000032637 48 1 0.000000892 -0.000028592 -0.000086473 49 6 0.000028025 0.000174881 0.000151085 50 1 0.000012218 0.000003116 0.000096179 51 6 -0.000026531 -0.000079607 -0.000143134 52 1 0.000003040 0.000006553 0.000013470 53 1 -0.000009079 0.000019368 -0.000012502 54 1 0.000024752 -0.000012972 0.000031934 55 6 -0.000058106 0.000046481 -0.000117989 56 1 -0.000000285 0.000061237 0.000043306 57 1 0.000004779 -0.000022849 -0.000021289 58 1 0.000126735 -0.000005734 0.000111344 59 6 -0.000091553 0.000166699 -0.000070965 60 6 -0.000074432 0.000002463 0.000041720 61 6 0.000034138 -0.000006786 0.000087110 62 1 0.000004530 -0.000006638 -0.000051903 63 6 -0.000032351 0.000041634 -0.000044243 64 6 -0.000100385 -0.000058812 -0.000092970 65 1 0.000015291 0.000065194 0.000011336 66 6 0.000061026 -0.000093304 0.000137225 67 6 0.000033390 -0.000001380 0.000069278 68 1 -0.000114136 -0.000031117 -0.000072175 69 6 0.000039177 -0.000062919 -0.000039649 70 1 0.000007867 -0.000018774 -0.000004747 71 1 0.000021070 0.000004788 0.000017213 72 1 -0.000024207 0.000002824 -0.000024462 73 6 0.000038028 -0.000043938 0.000047830 74 1 -0.000015646 -0.000028240 0.000029375 75 1 -0.000015203 0.000002563 -0.000023713 76 1 -0.000001244 0.000013421 0.000004828 77 6 0.000072783 -0.000076505 0.000067235 78 1 0.000059531 -0.000093882 -0.000095776 79 6 0.000116923 -0.000066761 0.000037178 80 1 -0.000058905 0.000025996 0.000001753 81 1 -0.000057989 0.000022374 -0.000049850 82 1 -0.000000507 -0.000006423 -0.000023737 83 6 0.000103234 -0.000005977 0.000065331 84 1 -0.000008973 0.000014517 -0.000032879 85 1 0.000020365 -0.000080804 0.000009194 86 1 -0.000001325 0.000025368 -0.000015751 87 6 0.000034758 0.000117815 0.000162274 88 6 0.000075902 0.000014733 0.000003601 89 6 0.000004713 0.000043692 0.000100569 90 1 -0.000030200 -0.000022475 0.000049437 91 6 0.000047214 -0.000021592 0.000010328 92 6 -0.000071040 0.000133138 -0.000058839 93 1 0.000008986 0.000035070 -0.000075584 94 6 0.000137765 -0.000059206 -0.000139923 95 6 -0.000078989 0.000069085 0.000037669 96 1 0.000032949 0.000056315 -0.000056701 97 6 0.000012219 0.000034997 -0.000050950 98 1 0.000055198 0.000024419 -0.000012356 99 1 -0.000018644 -0.000043595 0.000066373 100 1 -0.000036739 -0.000013525 0.000031302 101 6 0.000056341 -0.000037133 -0.000035295 102 1 0.000025112 -0.000034373 -0.000034277 103 1 -0.000026326 0.000020083 -0.000039539 104 1 -0.000010625 -0.000013453 -0.000017499 105 6 -0.000066270 0.000045946 -0.000056970 106 1 -0.000045895 -0.000049583 -0.000068449 107 6 0.000008751 -0.000010915 0.000063656 108 1 -0.000016203 -0.000030643 -0.000062015 109 1 0.000014000 -0.000000467 -0.000003733 110 1 -0.000011935 -0.000024348 -0.000008246 111 6 0.000038722 -0.000037035 0.000059055 112 1 0.000014453 -0.000057861 -0.000012192 113 1 0.000048844 0.000007916 0.000042328 114 1 0.000003743 -0.000003035 0.000019899 115 32 0.000046207 -0.000089649 0.000029598 116 1 -0.000001047 -0.000009104 -0.000003227 117 1 0.000003042 0.000020895 0.000011133 118 1 0.000020173 -0.000001338 0.000036833 119 1 -0.000009168 0.000030494 -0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514214 RMS 0.000077171 Leave Link 716 at Fri Feb 5 10:16:22 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001696975 RMS 0.000178954 Search for a local minimum. Step number 23 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17895D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 DE= -1.70D-05 DEPred=-3.80D-05 R= 4.48D-01 Trust test= 4.48D-01 RLast= 5.36D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00207 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00232 0.00233 Eigenvalues --- 0.00236 0.00238 0.00246 0.00256 0.00312 Eigenvalues --- 0.00314 0.00330 0.00368 0.00388 0.00416 Eigenvalues --- 0.00449 0.00462 0.00593 0.00834 0.00948 Eigenvalues --- 0.01123 0.01210 0.01217 0.01232 0.01286 Eigenvalues --- 0.01299 0.01341 0.01366 0.01409 0.01647 Eigenvalues --- 0.01696 0.01775 0.01888 0.01939 0.01989 Eigenvalues --- 0.02048 0.02115 0.02120 0.02129 0.02131 Eigenvalues --- 0.02136 0.02144 0.02152 0.02160 0.02170 Eigenvalues --- 0.02175 0.02176 0.02185 0.02203 0.02209 Eigenvalues --- 0.02213 0.02225 0.02349 0.02612 0.03252 Eigenvalues --- 0.03406 0.03435 0.03586 0.03657 0.03704 Eigenvalues --- 0.03809 0.03898 0.04080 0.04318 0.04644 Eigenvalues --- 0.04806 0.04839 0.04871 0.04889 0.04909 Eigenvalues --- 0.04976 0.05030 0.05101 0.05252 0.05311 Eigenvalues --- 0.05344 0.05365 0.05375 0.05385 0.05389 Eigenvalues --- 0.05395 0.05398 0.05408 0.05428 0.05437 Eigenvalues --- 0.05440 0.05443 0.05448 0.05457 0.05469 Eigenvalues --- 0.05478 0.05504 0.05551 0.05553 0.05557 Eigenvalues --- 0.05558 0.05564 0.05585 0.05586 0.05590 Eigenvalues --- 0.05598 0.05608 0.05612 0.05615 0.05634 Eigenvalues --- 0.05637 0.05649 0.05661 0.05695 0.05719 Eigenvalues --- 0.05816 0.05850 0.06199 0.07092 0.08151 Eigenvalues --- 0.08787 0.09589 0.10385 0.12407 0.13836 Eigenvalues --- 0.14381 0.15233 0.15808 0.15955 0.15965 Eigenvalues --- 0.15983 0.15984 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 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 0.16000 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 --- 0.16006 0.16008 0.16018 0.16020 0.16026 Eigenvalues --- 0.16028 0.16065 0.16073 0.16127 0.16163 Eigenvalues --- 0.16404 0.16457 0.16603 0.16697 0.16885 Eigenvalues --- 0.17001 0.17037 0.17906 0.18041 0.18246 Eigenvalues --- 0.18383 0.18403 0.18647 0.18755 0.18915 Eigenvalues --- 0.19198 0.20328 0.21526 0.21580 0.21987 Eigenvalues --- 0.22060 0.22077 0.22158 0.22240 0.22982 Eigenvalues --- 0.23306 0.23395 0.23438 0.23544 0.24319 Eigenvalues --- 0.24396 0.24482 0.24698 0.24722 0.24779 Eigenvalues --- 0.24809 0.24879 0.24929 0.26612 0.27334 Eigenvalues --- 0.27800 0.28072 0.28128 0.28174 0.28198 Eigenvalues --- 0.28224 0.28245 0.28327 0.28343 0.28350 Eigenvalues --- 0.28413 0.28497 0.28525 0.28576 0.28684 Eigenvalues --- 0.28807 0.28985 0.29226 0.29336 0.29421 Eigenvalues --- 0.29523 0.29828 0.30557 0.30770 0.31193 Eigenvalues --- 0.31634 0.32167 0.32494 0.33576 0.33785 Eigenvalues --- 0.33809 0.33825 0.33838 0.33844 0.33847 Eigenvalues --- 0.33863 0.33867 0.33869 0.33872 0.33876 Eigenvalues --- 0.33881 0.33882 0.33896 0.33905 0.33909 Eigenvalues --- 0.33916 0.33926 0.33936 0.33940 0.33944 Eigenvalues --- 0.33948 0.33953 0.33955 0.33971 0.33978 Eigenvalues --- 0.33982 0.33991 0.33997 0.34005 0.34006 Eigenvalues --- 0.34032 0.34062 0.34066 0.34092 0.34108 Eigenvalues --- 0.34138 0.34159 0.34185 0.34228 0.34247 Eigenvalues --- 0.34270 0.34309 0.34317 0.34344 0.34371 Eigenvalues --- 0.34485 0.34626 0.34673 0.34760 0.34814 Eigenvalues --- 0.34985 0.34993 0.34998 0.35020 0.35026 Eigenvalues --- 0.35037 0.35086 0.35113 0.35129 0.35235 Eigenvalues --- 0.35266 0.35364 0.35548 0.36263 0.36800 Eigenvalues --- 0.37794 0.39290 0.39616 0.39863 0.40953 Eigenvalues --- 0.41698 0.42602 0.42970 0.43230 0.43604 Eigenvalues --- 0.44060 0.45341 0.45378 0.45422 0.45459 Eigenvalues --- 0.45493 0.45562 0.45728 0.46520 0.46804 Eigenvalues --- 0.47012 0.47082 0.47222 0.48502 0.54492 Eigenvalues --- 0.60699 0.76775 0.85824 1.13810 2.05546 Eigenvalues --- 3.71579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.41387213D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.95D-04 SmlDif= 1.00D-05 RMS Error= 0.2589282120D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.47919 0.24604 0.06577 0.03549 0.17352 Iteration 1 RMS(Cart)= 0.00755019 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ITry= 1 IFail=0 DXMaxC= 3.20D-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 3.51882 0.00042 0.00045 -0.00027 0.00017 3.51900 R2 3.51704 -0.00023 0.00016 -0.00087 -0.00071 3.51633 R3 4.55100 0.00044 0.00164 -0.00143 0.00021 4.55120 R4 3.52404 -0.00018 0.00013 -0.00026 -0.00012 3.52392 R5 3.57666 0.00003 -0.00071 0.00079 0.00008 3.57674 R6 4.64197 0.00016 -0.00049 0.00135 0.00086 4.64282 R7 2.70659 -0.00010 -0.00022 0.00022 0.00000 2.70659 R8 2.68531 0.00088 0.00039 0.00005 0.00045 2.68575 R9 2.64365 -0.00003 0.00004 -0.00021 -0.00017 2.64348 R10 2.90398 -0.00006 -0.00011 -0.00001 -0.00013 2.90385 R11 2.05402 -0.00003 0.00011 -0.00024 -0.00013 2.05389 R12 2.63427 -0.00015 -0.00001 -0.00010 -0.00011 2.63416 R13 2.62372 -0.00008 0.00009 -0.00016 -0.00007 2.62365 R14 2.05787 0.00002 0.00010 -0.00018 -0.00008 2.05779 R15 2.05564 0.00007 0.00011 -0.00015 -0.00005 2.05559 R16 2.65461 -0.00002 0.00015 -0.00029 -0.00014 2.65447 R17 2.88680 -0.00007 -0.00002 0.00008 0.00007 2.88687 R18 2.07432 -0.00005 -0.00007 0.00006 -0.00001 2.07430 R19 2.91705 -0.00001 -0.00007 0.00017 0.00009 2.91714 R20 2.91533 0.00019 0.00010 -0.00004 0.00006 2.91539 R21 2.06844 0.00007 0.00009 -0.00016 -0.00007 2.06837 R22 2.07708 0.00000 0.00004 -0.00007 -0.00003 2.07705 R23 2.07660 -0.00004 0.00005 -0.00018 -0.00013 2.07648 R24 2.07516 -0.00002 0.00005 -0.00013 -0.00008 2.07508 R25 2.07481 0.00001 0.00004 -0.00008 -0.00004 2.07477 R26 2.07112 0.00000 -0.00001 0.00012 0.00011 2.07123 R27 2.06996 -0.00008 0.00000 -0.00021 -0.00020 2.06975 R28 2.92013 -0.00018 -0.00009 -0.00008 -0.00017 2.91996 R29 2.91436 -0.00003 0.00008 -0.00017 -0.00010 2.91426 R30 2.06930 -0.00008 -0.00001 -0.00011 -0.00012 2.06919 R31 2.07201 -0.00005 -0.00002 0.00004 0.00003 2.07204 R32 2.07369 0.00012 0.00017 -0.00018 -0.00001 2.07368 R33 2.07717 0.00002 0.00008 -0.00015 -0.00007 2.07710 R34 2.07406 0.00003 0.00009 -0.00013 -0.00005 2.07401 R35 2.06211 -0.00017 -0.00004 -0.00019 -0.00023 2.06188 R36 2.70109 -0.00025 0.00005 -0.00072 -0.00067 2.70042 R37 2.69363 -0.00017 0.00011 -0.00045 -0.00034 2.69329 R38 2.64954 0.00008 0.00027 -0.00046 -0.00019 2.64935 R39 2.86615 0.00009 0.00003 0.00003 0.00006 2.86621 R40 2.05305 -0.00002 0.00007 -0.00017 -0.00010 2.05295 R41 2.63122 0.00013 0.00005 0.00007 0.00012 2.63134 R42 2.62706 0.00006 0.00020 -0.00025 -0.00006 2.62701 R43 2.05728 0.00000 0.00008 -0.00017 -0.00009 2.05718 R44 2.05676 -0.00002 0.00009 -0.00026 -0.00017 2.05659 R45 2.64876 0.00008 -0.00004 0.00014 0.00010 2.64886 R46 2.88713 0.00008 -0.00009 0.00048 0.00040 2.88753 R47 2.11945 0.00000 0.00040 -0.00059 -0.00019 2.11926 R48 2.89854 0.00003 0.00021 -0.00018 0.00003 2.89857 R49 2.91934 0.00009 -0.00022 0.00045 0.00024 2.91958 R50 2.06474 -0.00001 -0.00005 0.00017 0.00013 2.06487 R51 2.06978 -0.00004 -0.00003 -0.00001 -0.00004 2.06974 R52 2.07678 0.00001 0.00002 -0.00002 -0.00001 2.07677 R53 2.07595 0.00001 0.00003 -0.00006 -0.00004 2.07591 R54 2.07434 -0.00002 0.00004 -0.00010 -0.00007 2.07427 R55 2.07224 -0.00001 0.00010 -0.00022 -0.00012 2.07211 R56 2.05622 -0.00001 0.00010 -0.00033 -0.00023 2.05599 R57 2.91545 0.00009 0.00028 -0.00027 0.00001 2.91546 R58 2.91031 -0.00001 -0.00029 0.00048 0.00019 2.91050 R59 2.07469 -0.00001 0.00004 -0.00015 -0.00010 2.07459 R60 2.07633 0.00002 0.00013 -0.00022 -0.00009 2.07624 R61 2.07571 0.00000 0.00003 -0.00007 -0.00004 2.07568 R62 2.07603 -0.00004 0.00014 -0.00040 -0.00026 2.07577 R63 2.07552 -0.00002 0.00002 -0.00009 -0.00008 2.07545 R64 2.06749 0.00017 0.00013 0.00015 0.00029 2.06777 R65 2.68392 -0.00011 -0.00011 0.00025 0.00014 2.68405 R66 2.69272 -0.00040 -0.00008 -0.00028 -0.00036 2.69236 R67 2.65099 0.00006 0.00017 -0.00020 -0.00003 2.65095 R68 2.89018 0.00012 0.00011 0.00006 0.00017 2.89035 R69 2.05782 -0.00002 0.00006 -0.00016 -0.00010 2.05772 R70 2.62739 0.00014 0.00022 -0.00031 -0.00009 2.62730 R71 2.63785 0.00004 0.00026 -0.00049 -0.00023 2.63762 R72 2.05738 0.00002 0.00010 -0.00019 -0.00009 2.05729 R73 2.05408 0.00005 0.00015 -0.00026 -0.00011 2.05397 R74 2.64607 -0.00006 -0.00004 -0.00008 -0.00012 2.64595 R75 2.87882 -0.00028 -0.00001 -0.00016 -0.00017 2.87865 R76 2.06412 0.00010 0.00015 -0.00018 -0.00003 2.06409 R77 2.90755 0.00009 0.00021 -0.00010 0.00011 2.90765 R78 2.91779 0.00004 0.00000 0.00003 0.00003 2.91782 R79 2.06805 0.00001 0.00008 -0.00020 -0.00012 2.06793 R80 2.07615 0.00001 0.00007 -0.00014 -0.00007 2.07608 R81 2.07677 -0.00002 0.00001 -0.00006 -0.00005 2.07672 R82 2.07512 -0.00003 0.00006 -0.00019 -0.00013 2.07499 R83 2.07684 -0.00002 0.00001 -0.00009 -0.00008 2.07676 R84 2.07425 0.00001 0.00009 -0.00017 -0.00008 2.07416 R85 2.10796 0.00009 0.00046 -0.00033 0.00013 2.10810 R86 2.91360 -0.00003 -0.00039 0.00047 0.00008 2.91368 R87 2.89959 -0.00007 0.00061 -0.00099 -0.00038 2.89921 R88 2.07094 -0.00002 -0.00005 0.00001 -0.00004 2.07090 R89 2.06726 0.00007 0.00011 -0.00020 -0.00010 2.06716 R90 2.07677 -0.00001 0.00015 -0.00036 -0.00021 2.07656 R91 2.07535 0.00000 0.00019 -0.00041 -0.00022 2.07513 R92 2.07022 -0.00003 0.00007 -0.00003 0.00004 2.07026 R93 2.07342 0.00001 0.00011 -0.00024 -0.00012 2.07330 R94 2.69574 -0.00012 0.00000 -0.00021 -0.00021 2.69553 R95 2.69972 0.00026 0.00004 0.00007 0.00012 2.69984 R96 2.64541 -0.00008 0.00006 -0.00024 -0.00018 2.64523 R97 2.88456 -0.00011 -0.00013 0.00019 0.00006 2.88461 R98 2.05690 0.00005 0.00017 -0.00033 -0.00016 2.05674 R99 2.62803 0.00005 0.00018 -0.00028 -0.00009 2.62794 R100 2.62790 0.00008 0.00024 -0.00036 -0.00012 2.62778 R101 2.05797 0.00001 0.00009 -0.00017 -0.00009 2.05788 R102 2.05628 0.00007 0.00020 -0.00033 -0.00013 2.05616 R103 2.65442 -0.00009 -0.00001 -0.00015 -0.00015 2.65426 R104 2.89105 -0.00011 -0.00017 0.00012 -0.00005 2.89100 R105 2.06565 0.00003 0.00008 0.00007 0.00015 2.06579 R106 2.90849 -0.00001 0.00015 -0.00023 -0.00008 2.90841 R107 2.91407 -0.00005 -0.00032 0.00043 0.00012 2.91419 R108 2.07112 -0.00002 0.00010 -0.00025 -0.00014 2.07098 R109 2.07490 0.00007 0.00015 -0.00016 -0.00001 2.07489 R110 2.07703 0.00000 0.00016 -0.00032 -0.00016 2.07686 R111 2.07562 0.00004 0.00013 -0.00021 -0.00009 2.07553 R112 2.07633 -0.00002 0.00002 -0.00011 -0.00009 2.07624 R113 2.07302 -0.00002 0.00005 -0.00012 -0.00006 2.07296 R114 2.06213 -0.00004 0.00008 -0.00018 -0.00010 2.06203 R115 2.91722 -0.00003 0.00006 -0.00016 -0.00010 2.91713 R116 2.91592 -0.00011 -0.00037 0.00035 -0.00001 2.91590 R117 2.06603 -0.00007 0.00014 -0.00043 -0.00029 2.06573 R118 2.07550 0.00000 0.00005 -0.00011 -0.00005 2.07545 R119 2.07636 0.00001 0.00005 -0.00009 -0.00004 2.07632 R120 2.07543 0.00005 0.00017 -0.00030 -0.00013 2.07530 R121 2.07598 -0.00001 0.00005 -0.00014 -0.00009 2.07589 R122 2.07271 0.00000 0.00007 -0.00010 -0.00003 2.07268 A1 1.87513 0.00017 -0.00011 0.00103 0.00092 1.87605 A2 1.97302 0.00066 -0.00185 0.00347 0.00162 1.97463 A3 2.00338 -0.00030 -0.00089 0.00142 0.00053 2.00392 A4 1.79365 -0.00031 -0.00025 0.00139 0.00114 1.79480 A5 1.86239 0.00019 -0.00009 0.00046 0.00037 1.86276 A6 1.57898 0.00032 0.00186 -0.00255 -0.00070 1.57829 A7 2.01394 -0.00141 -0.00128 0.00027 -0.00101 2.01293 A8 2.17972 0.00170 0.00138 -0.00024 0.00114 2.18087 A9 2.08469 -0.00032 -0.00029 0.00016 -0.00013 2.08456 A10 2.07785 0.00028 0.00039 -0.00023 0.00016 2.07801 A11 2.14875 -0.00062 -0.00079 0.00003 -0.00075 2.14800 A12 2.05647 0.00034 0.00036 0.00021 0.00057 2.05704 A13 2.08707 0.00005 0.00002 0.00003 0.00006 2.08713 A14 2.11767 0.00000 -0.00006 -0.00005 -0.00011 2.11756 A15 2.07845 -0.00005 0.00003 0.00002 0.00005 2.07850 A16 2.08342 -0.00002 -0.00018 0.00028 0.00010 2.08352 A17 2.09882 0.00000 0.00008 -0.00015 -0.00007 2.09875 A18 2.10070 0.00002 0.00009 -0.00012 -0.00003 2.10067 A19 2.08234 -0.00002 0.00001 0.00003 0.00004 2.08238 A20 2.12556 0.00019 0.00022 -0.00011 0.00011 2.12567 A21 2.07528 -0.00018 -0.00023 0.00008 -0.00015 2.07514 A22 2.07201 -0.00013 -0.00007 -0.00008 -0.00014 2.07187 A23 2.17443 0.00158 0.00094 0.00029 0.00123 2.17566 A24 2.03659 -0.00145 -0.00093 -0.00018 -0.00111 2.03548 A25 1.88413 -0.00003 -0.00003 -0.00022 -0.00024 1.88389 A26 1.94732 -0.00025 -0.00075 0.00057 -0.00018 1.94714 A27 1.98482 0.00024 0.00075 -0.00057 0.00018 1.98500 A28 1.87224 -0.00003 -0.00063 0.00069 0.00006 1.87231 A29 1.86636 0.00001 -0.00029 0.00034 0.00005 1.86641 A30 1.90378 0.00006 0.00087 -0.00073 0.00014 1.90392 A31 1.93985 -0.00004 0.00004 -0.00041 -0.00037 1.93947 A32 1.92138 0.00006 0.00029 -0.00013 0.00016 1.92154 A33 1.92202 -0.00008 -0.00057 0.00063 0.00007 1.92209 A34 1.88826 0.00002 0.00013 0.00002 0.00015 1.88842 A35 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-0.00074 -1.13576 D282 -1.16412 -0.00002 -0.00070 0.00078 0.00008 -1.16404 D283 3.03412 -0.00003 -0.00065 0.00068 0.00003 3.03415 D284 0.94065 -0.00003 -0.00047 0.00044 -0.00003 0.94062 D285 3.06800 0.00003 -0.00086 0.00119 0.00033 3.06833 D286 0.98306 0.00002 -0.00081 0.00108 0.00027 0.98333 D287 -1.11041 0.00002 -0.00063 0.00085 0.00022 -1.11019 D288 1.02905 0.00001 -0.00133 0.00187 0.00053 1.02958 D289 -1.05589 0.00001 -0.00127 0.00176 0.00048 -1.05541 D290 3.13382 0.00001 -0.00110 0.00152 0.00043 3.13425 D291 -1.02908 -0.00003 0.00107 -0.00061 0.00045 -1.02862 D292 -3.11860 -0.00005 0.00084 -0.00050 0.00034 -3.11826 D293 1.08121 -0.00005 0.00085 -0.00056 0.00029 1.08149 D294 1.04552 0.00002 0.00137 -0.00093 0.00044 1.04596 D295 -1.04400 0.00001 0.00114 -0.00082 0.00032 -1.04368 D296 -3.12738 0.00001 0.00116 -0.00089 0.00027 -3.12711 D297 3.07706 0.00005 0.00172 -0.00134 0.00038 3.07744 D298 0.98753 0.00003 0.00149 -0.00122 0.00027 0.98780 D299 -1.09585 0.00003 0.00150 -0.00129 0.00021 -1.09563 D300 -1.13400 0.00005 0.00268 -0.00092 0.00176 -1.13224 D301 3.06795 0.00006 0.00244 -0.00044 0.00199 3.06994 D302 0.97955 0.00005 0.00264 -0.00079 0.00184 0.98139 D303 3.05110 0.00001 0.00239 -0.00058 0.00181 3.05291 D304 0.96986 0.00002 0.00215 -0.00010 0.00205 0.97191 D305 -1.11854 0.00001 0.00234 -0.00045 0.00189 -1.11664 D306 1.03163 -0.00003 0.00194 -0.00053 0.00141 1.03304 D307 -1.04961 -0.00003 0.00169 -0.00005 0.00164 -1.04797 D308 -3.13800 -0.00004 0.00189 -0.00040 0.00149 -3.13651 Item Value Threshold Converged? Maximum Force 0.001697 0.000015 NO RMS Force 0.000179 0.000010 NO Maximum Displacement 0.031976 0.000060 NO RMS Displacement 0.007550 0.000040 NO Predicted change in Energy=-2.165884D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 10:16:26 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.71D-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 -2.139580 -0.202906 0.957405 2 15 0 1.498314 -0.248866 -0.508603 3 6 0 -2.531728 -1.224148 -0.549568 4 6 0 -3.085047 -2.518582 -0.285636 5 6 0 -3.624257 -3.255950 -1.345062 6 1 0 -4.062258 -4.231653 -1.151543 7 6 0 -3.614909 -2.763908 -2.649233 8 6 0 -3.008229 -1.543111 -2.912251 9 1 0 -2.971432 -1.176252 -3.935632 10 6 0 -2.437683 -0.765076 -1.891332 11 6 0 -3.138312 -3.137005 1.120072 12 1 0 -2.294148 -2.737980 1.697182 13 6 0 -4.430955 -2.741294 1.865359 14 1 0 -4.465376 -1.663021 2.050160 15 1 0 -4.481209 -3.257430 2.834461 16 1 0 -5.311402 -3.028867 1.274151 17 6 0 -3.001742 -4.673687 1.127937 18 1 0 -3.908402 -5.161158 0.745669 19 1 0 -2.858887 -5.015727 2.161391 20 1 0 -2.151097 -5.016049 0.527506 21 6 0 -1.730399 0.518419 -2.322783 22 1 0 -1.214303 0.934292 -1.450831 23 6 0 -0.672424 0.223441 -3.409638 24 1 0 0.079627 -0.486596 -3.050169 25 1 0 -0.167463 1.155186 -3.690923 26 1 0 -1.141198 -0.181518 -4.315412 27 6 0 -2.711989 1.575735 -2.867597 28 1 0 -3.235290 1.184062 -3.751275 29 1 0 -2.158053 2.473306 -3.171036 30 1 0 -3.455803 1.866314 -2.124087 31 6 0 -2.818350 1.505211 0.667508 32 6 0 -2.066182 2.690301 0.935543 33 6 0 -2.616223 3.939202 0.614234 34 1 0 -2.030622 4.837705 0.787372 35 6 0 -3.910719 4.055657 0.114618 36 6 0 -4.686907 2.910493 -0.021966 37 1 0 -5.719530 2.996059 -0.354779 38 6 0 -4.177005 1.634964 0.257018 39 6 0 -0.752891 2.663378 1.693848 40 1 0 -0.147904 1.821112 1.266928 41 6 0 0.143306 3.902246 1.572374 42 1 0 0.281133 4.204644 0.531455 43 1 0 1.127855 3.677902 1.996548 44 1 0 -0.288835 4.743195 2.132567 45 6 0 -1.015863 2.359974 3.185739 46 1 0 -1.580198 3.195239 3.622338 47 1 0 -0.068251 2.251388 3.728962 48 1 0 -1.604242 1.444338 3.319018 49 6 0 -5.164134 0.472189 0.165601 50 1 0 -4.638218 -0.459833 0.361686 51 6 0 -6.238991 0.614748 1.263134 52 1 0 -5.776263 0.674260 2.256892 53 1 0 -6.914032 -0.251864 1.242158 54 1 0 -6.838144 1.522619 1.110588 55 6 0 -5.810936 0.328374 -1.224753 56 1 0 -6.382089 1.227122 -1.494248 57 1 0 -6.502559 -0.524780 -1.223557 58 1 0 -5.050554 0.153221 -1.991860 59 6 0 2.729174 -1.644246 -0.384946 60 6 0 4.009522 -1.484541 -0.978724 61 6 0 4.973550 -2.488328 -0.802722 62 1 0 5.962466 -2.346114 -1.235756 63 6 0 4.686863 -3.656441 -0.105389 64 6 0 3.389083 -3.868905 0.362363 65 1 0 3.145425 -4.814957 0.838812 66 6 0 2.394942 -2.894673 0.210530 67 6 0 4.374897 -0.315058 -1.894260 68 1 0 3.498747 0.328095 -2.002751 69 6 0 5.522995 0.550405 -1.346239 70 1 0 5.254255 1.002546 -0.386636 71 1 0 5.756820 1.356974 -2.054567 72 1 0 6.430994 -0.052944 -1.207652 73 6 0 4.707717 -0.832051 -3.310602 74 1 0 5.606945 -1.462128 -3.301578 75 1 0 4.892526 0.016003 -3.984690 76 1 0 3.877734 -1.426586 -3.713572 77 6 0 0.949117 -3.258946 0.522585 78 1 0 0.445280 -2.357363 0.944207 79 6 0 0.222223 -3.591934 -0.795767 80 1 0 0.315655 -2.769472 -1.513933 81 1 0 -0.843245 -3.774804 -0.628605 82 1 0 0.676002 -4.489980 -1.237476 83 6 0 0.748160 -4.361169 1.570669 84 1 0 1.076030 -5.335043 1.183472 85 1 0 -0.315910 -4.445128 1.817448 86 1 0 1.309761 -4.144356 2.487902 87 6 0 2.486297 1.239845 0.115935 88 6 0 2.437031 2.414775 -0.691387 89 6 0 3.089785 3.578536 -0.268312 90 1 0 3.040780 4.467186 -0.894787 91 6 0 3.804108 3.614070 0.924320 92 6 0 3.877007 2.464852 1.703835 93 1 0 4.455613 2.481133 2.625165 94 6 0 3.237560 1.271222 1.330757 95 6 0 1.737761 2.466967 -2.047268 96 1 0 1.410487 1.451764 -2.286596 97 6 0 0.483697 3.358563 -2.014058 98 1 0 -0.251276 2.992137 -1.288405 99 1 0 0.005165 3.375025 -3.002139 100 1 0 0.747253 4.391544 -1.746940 101 6 0 2.695306 2.911766 -3.171281 102 1 0 3.011697 3.955409 -3.040810 103 1 0 2.189743 2.831905 -4.143480 104 1 0 3.593961 2.283069 -3.193227 105 6 0 3.463196 0.077592 2.260691 106 1 0 2.877148 -0.770831 1.903754 107 6 0 4.941151 -0.367717 2.243844 108 1 0 5.256718 -0.646079 1.234940 109 1 0 5.072354 -1.239027 2.899454 110 1 0 5.592452 0.438775 2.608002 111 6 0 3.023779 0.374618 3.709701 112 1 0 3.641555 1.163875 4.158558 113 1 0 3.135211 -0.530297 4.322438 114 1 0 1.973648 0.688719 3.749297 115 32 0 0.188523 -0.274967 1.569860 116 1 0 4.307256 4.526650 1.240429 117 1 0 -4.060092 -3.342647 -3.457106 118 1 0 -4.320806 5.034988 -0.125844 119 1 0 5.452940 -4.416401 0.038820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760231 0.0494550 0.0413789 Leave Link 202 at Fri Feb 5 10:16:26 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9409.3384631858 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3435325914 Hartrees. Nuclear repulsion after empirical dispersion term = 9408.9949305944 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 10:16:27 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.76D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5785874095 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 10:22:46 2016, MaxMem= 2147483648 cpu: 3022.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 10:22:47 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000944 -0.000001 -0.000047 Ang= 0.11 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91414978111 Leave Link 401 at Fri Feb 5 10:23:22 2016, MaxMem= 2147483648 cpu: 281.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00893545633 DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00893545633 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.37D-03 OVMax= 2.70D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -4630.00914997443 Delta-E= -0.000214518101 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00914997443 IErMin= 2 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01 0.988D+00 Coeff: 0.119D-01 0.988D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=7.43D-04 DE=-2.15D-04 OVMax= 2.77D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00908179872 Delta-E= 0.000068175714 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00908179872 IErMin= 1 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=7.43D-04 DE= 6.82D-05 OVMax= 7.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -4630.00896055546 Delta-E= 0.000121243256 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00908179872 IErMin= 1 ErrMin= 5.47D-05 ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.16D-05 IDIUse=3 WtCom= 4.14D-01 WtEn= 5.86D-01 Coeff-Com: 0.760D+00 0.240D+00 Coeff-En: 0.840D+00 0.160D+00 Coeff: 0.807D+00 0.193D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=1.08D-03 DE= 1.21D-04 OVMax= 5.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 5.57D-01 E= -4630.00909179594 Delta-E= -0.000131240480 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00909179594 IErMin= 3 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D+00 0.648D-01 0.477D+00 Coeff: 0.458D+00 0.648D-01 0.477D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.84D-04 DE=-1.31D-04 OVMax= 1.06D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 4.49D-01 1.19D+00 E= -4630.00909635852 Delta-E= -0.000004562577 Rises=F Damp=F DIIS: error= 7.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00909635852 IErMin= 4 ErrMin= 7.91D-06 ErrMax= 7.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 3.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D+00-0.153D-01 0.338D+00 0.546D+00 Coeff: 0.131D+00-0.153D-01 0.338D+00 0.546D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=4.78D-05 DE=-4.56D-06 OVMax= 1.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 4.52D-01 1.22D+00 8.21D-01 E= -4630.00909651298 Delta-E= -0.000000154465 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00909651298 IErMin= 5 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-02-0.258D-01 0.170D+00 0.434D+00 0.414D+00 Coeff: 0.788D-02-0.258D-01 0.170D+00 0.434D+00 0.414D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=1.97D-05 DE=-1.54D-07 OVMax= 9.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 4.56D-01 1.23D+00 8.55D-01 5.18D-01 E= -4630.00909661602 Delta-E= -0.000000103040 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00909661602 IErMin= 6 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 9.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02-0.164D-01 0.893D-01 0.250D+00 0.288D+00 0.395D+00 Coeff: -0.549D-02-0.164D-01 0.893D-01 0.250D+00 0.288D+00 0.395D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=1.19D-05 DE=-1.03D-07 OVMax= 3.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 4.56D-01 1.23D+00 8.35D-01 5.36D-01 CP: 6.32D-01 E= -4630.00909662463 Delta-E= -0.000000008604 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00909662463 IErMin= 7 ErrMin= 6.27D-07 ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-10 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02-0.888D-02 0.455D-01 0.131D+00 0.159D+00 0.275D+00 Coeff-Com: 0.403D+00 Coeff: -0.449D-02-0.888D-02 0.455D-01 0.131D+00 0.159D+00 0.275D+00 Coeff: 0.403D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.49D-06 DE=-8.60D-09 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 4.56D-01 1.23D+00 8.35D-01 5.36D-01 CP: 6.58D-01 7.23D-01 E= -4630.00909662520 Delta-E= -0.000000000575 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00909662520 IErMin= 8 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 7.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02-0.429D-02 0.213D-01 0.617D-01 0.772D-01 0.145D+00 Coeff-Com: 0.286D+00 0.416D+00 Coeff: -0.245D-02-0.429D-02 0.213D-01 0.617D-01 0.772D-01 0.145D+00 Coeff: 0.286D+00 0.416D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.77D-09 MaxDP=1.02D-06 DE=-5.75D-10 OVMax= 3.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.88D-09 CP: 1.00D+00 4.56D-01 1.23D+00 8.36D-01 5.36D-01 CP: 6.61D-01 7.63D-01 7.64D-01 E= -4630.00909662566 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 7.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4630.00909662566 IErMin= 9 ErrMin= 7.35D-08 ErrMax= 7.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-03-0.126D-02 0.596D-02 0.175D-01 0.229D-01 0.479D-01 Coeff-Com: 0.124D+00 0.299D+00 0.485D+00 Coeff: -0.805D-03-0.126D-02 0.596D-02 0.175D-01 0.229D-01 0.479D-01 Coeff: 0.124D+00 0.299D+00 0.485D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=4.27D-07 DE=-4.55D-10 OVMax= 1.35D-06 SCF Done: E(RB97D) = -4630.00909663 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0026 KE= 4.617932209541D+03 PE=-2.975062751840D+04 EE= 1.109369128164D+04 Leave Link 502 at Fri Feb 5 10:39:08 2016, MaxMem= 2147483648 cpu: 7524.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 10:39:11 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 10:39:11 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 10:41:47 2016, MaxMem= 2147483648 cpu: 1245.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.47971935D-02 1.18714893D-01 3.68848375D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000135102 0.000139847 0.000036010 2 15 0.000145814 0.000043598 0.000001976 3 6 -0.000043356 0.000005294 -0.000122039 4 6 0.000041951 -0.000020940 0.000039933 5 6 -0.000040018 -0.000091155 0.000033673 6 1 -0.000014661 0.000012250 0.000037321 7 6 -0.000000706 -0.000004466 0.000004698 8 6 0.000015570 0.000035593 0.000063124 9 1 0.000037221 0.000003343 0.000038989 10 6 -0.000105033 -0.000172825 -0.000097528 11 6 -0.000091443 0.000011216 0.000094154 12 1 -0.000061200 -0.000030748 0.000003198 13 6 0.000065880 -0.000091730 -0.000109396 14 1 -0.000004004 0.000017445 -0.000073271 15 1 -0.000003116 0.000013212 -0.000012496 16 1 0.000037738 0.000016929 0.000046692 17 6 -0.000014651 0.000086847 -0.000124674 18 1 -0.000024398 0.000008823 -0.000007303 19 1 0.000017161 0.000020164 -0.000002142 20 1 -0.000034688 0.000030274 0.000063410 21 6 0.000052364 0.000067274 0.000067188 22 1 0.000037447 0.000005934 -0.000004529 23 6 -0.000025014 -0.000032534 -0.000101063 24 1 0.000034542 0.000004432 0.000002509 25 1 0.000040949 0.000004930 -0.000050610 26 1 -0.000042865 0.000031306 0.000036581 27 6 -0.000022425 0.000023100 -0.000002062 28 1 -0.000011261 0.000013237 0.000026348 29 1 0.000023131 -0.000026675 -0.000004082 30 1 -0.000029021 -0.000025066 -0.000024451 31 6 -0.000108196 0.000270138 -0.000169011 32 6 0.000125848 -0.000028463 -0.000117828 33 6 0.000033218 -0.000075047 -0.000006748 34 1 0.000027272 -0.000044239 -0.000008651 35 6 -0.000001040 -0.000027734 -0.000036301 36 6 -0.000013507 0.000108984 0.000115897 37 1 -0.000055469 0.000003434 0.000010140 38 6 -0.000055519 -0.000009415 0.000079070 39 6 -0.000137877 -0.000041922 0.000014738 40 1 0.000048879 0.000031679 -0.000002672 41 6 0.000081234 -0.000065823 -0.000040016 42 1 -0.000033732 0.000003344 -0.000069374 43 1 -0.000007692 -0.000013776 0.000017101 44 1 -0.000030847 -0.000008299 0.000009507 45 6 -0.000020891 0.000002092 0.000034005 46 1 0.000000609 -0.000024181 0.000019728 47 1 0.000030747 -0.000005402 0.000018859 48 1 -0.000006589 0.000062944 0.000033159 49 6 -0.000027237 -0.000045430 0.000085465 50 1 -0.000005911 -0.000094842 0.000116390 51 6 -0.000038537 -0.000013175 -0.000049652 52 1 0.000011821 0.000010956 -0.000009828 53 1 -0.000047884 0.000029493 -0.000031139 54 1 0.000009132 -0.000010377 0.000016971 55 6 0.000073815 -0.000009881 -0.000087597 56 1 -0.000029287 -0.000064717 0.000027503 57 1 0.000015009 0.000008560 -0.000038859 58 1 0.000005375 0.000005144 0.000007967 59 6 -0.000005316 0.000028989 0.000023001 60 6 -0.000023461 -0.000073854 -0.000002374 61 6 0.000023107 -0.000068850 0.000048838 62 1 0.000024200 -0.000015260 -0.000001274 63 6 0.000015013 0.000043039 -0.000041613 64 6 -0.000088260 -0.000011007 -0.000120212 65 1 -0.000027921 0.000072667 -0.000034256 66 6 -0.000034449 -0.000096015 0.000092735 67 6 -0.000005509 -0.000011122 0.000071814 68 1 -0.000073324 -0.000072852 -0.000016127 69 6 0.000019328 -0.000046393 0.000017253 70 1 -0.000030375 -0.000038899 -0.000035414 71 1 0.000018645 -0.000021030 0.000031382 72 1 -0.000005663 -0.000001920 -0.000020495 73 6 0.000012527 -0.000010410 -0.000008279 74 1 0.000021052 0.000010981 0.000022993 75 1 -0.000008216 -0.000015474 -0.000019078 76 1 -0.000020548 0.000031565 0.000016978 77 6 0.000090050 -0.000006430 0.000233599 78 1 0.000091870 -0.000067217 -0.000100647 79 6 0.000062859 -0.000014731 -0.000054621 80 1 -0.000037628 0.000036146 -0.000010562 81 1 0.000006497 0.000078075 -0.000015644 82 1 0.000041271 0.000043959 -0.000002996 83 6 -0.000010158 -0.000035861 -0.000001327 84 1 0.000024512 0.000062382 0.000016707 85 1 0.000017906 -0.000060811 -0.000009219 86 1 0.000016897 0.000026154 -0.000056630 87 6 -0.000104016 0.000125669 0.000003008 88 6 0.000001095 0.000027550 0.000094121 89 6 -0.000011740 0.000024858 0.000103035 90 1 -0.000006533 -0.000065833 0.000068870 91 6 0.000027561 -0.000061848 -0.000003827 92 6 -0.000012894 0.000141514 -0.000041034 93 1 0.000039784 0.000031507 -0.000105936 94 6 0.000002501 -0.000036539 -0.000138981 95 6 -0.000006720 0.000105393 0.000115323 96 1 -0.000041526 0.000072152 0.000026622 97 6 0.000069814 0.000018357 0.000022096 98 1 0.000036298 -0.000012792 -0.000042137 99 1 -0.000029603 -0.000033961 0.000043956 100 1 -0.000000364 -0.000056051 0.000009212 101 6 -0.000027139 -0.000047608 -0.000084216 102 1 0.000036022 -0.000058359 0.000007493 103 1 -0.000031080 0.000009699 -0.000016395 104 1 0.000021797 0.000043336 -0.000040954 105 6 -0.000038627 0.000016135 -0.000019248 106 1 -0.000067691 0.000029025 0.000007513 107 6 -0.000037884 0.000023871 -0.000007571 108 1 0.000033075 0.000032595 0.000030581 109 1 0.000018637 0.000014918 -0.000018941 110 1 -0.000000615 -0.000030750 -0.000000565 111 6 0.000038955 -0.000031625 0.000088133 112 1 0.000039878 -0.000072790 -0.000028617 113 1 0.000025606 0.000028489 0.000015771 114 1 -0.000005118 0.000001277 0.000023848 115 32 -0.000074378 -0.000085477 0.000019361 116 1 0.000018934 -0.000031201 -0.000011007 117 1 -0.000008719 0.000034939 0.000034081 118 1 0.000003942 -0.000030194 0.000020785 119 1 0.000016083 0.000054966 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270138 RMS 0.000054290 Leave Link 716 at Fri Feb 5 10:41:47 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001379231 RMS 0.000123640 Search for a local minimum. Step number 24 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12364D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 DE= -1.79D-05 DEPred=-2.17D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 2.3784D-01 1.1613D-01 Trust test= 8.24D-01 RLast= 3.87D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00194 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00238 0.00246 0.00255 0.00307 Eigenvalues --- 0.00313 0.00321 0.00368 0.00383 0.00418 Eigenvalues --- 0.00446 0.00506 0.00600 0.00828 0.00989 Eigenvalues --- 0.01167 0.01206 0.01216 0.01260 0.01276 Eigenvalues --- 0.01311 0.01342 0.01366 0.01450 0.01612 Eigenvalues --- 0.01676 0.01834 0.01927 0.01977 0.01999 Eigenvalues --- 0.02080 0.02110 0.02128 0.02130 0.02132 Eigenvalues --- 0.02137 0.02143 0.02148 0.02168 0.02170 Eigenvalues --- 0.02175 0.02181 0.02185 0.02200 0.02206 Eigenvalues --- 0.02213 0.02225 0.02380 0.02634 0.03249 Eigenvalues --- 0.03391 0.03523 0.03582 0.03655 0.03766 Eigenvalues --- 0.03826 0.03914 0.04190 0.04298 0.04775 Eigenvalues --- 0.04809 0.04835 0.04867 0.04885 0.04908 Eigenvalues --- 0.04967 0.05032 0.05098 0.05239 0.05314 Eigenvalues --- 0.05346 0.05361 0.05376 0.05378 0.05388 Eigenvalues --- 0.05393 0.05401 0.05421 0.05428 0.05432 Eigenvalues --- 0.05440 0.05443 0.05448 0.05458 0.05467 Eigenvalues --- 0.05480 0.05508 0.05545 0.05553 0.05557 Eigenvalues --- 0.05562 0.05573 0.05586 0.05588 0.05590 Eigenvalues --- 0.05597 0.05603 0.05610 0.05615 0.05628 Eigenvalues --- 0.05635 0.05650 0.05663 0.05695 0.05722 Eigenvalues --- 0.05846 0.05877 0.06198 0.07044 0.08070 Eigenvalues --- 0.08755 0.09564 0.10678 0.12423 0.13651 Eigenvalues --- 0.14135 0.15420 0.15808 0.15921 0.15978 Eigenvalues --- 0.15984 0.15984 0.15994 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16008 0.16017 0.16019 0.16026 Eigenvalues --- 0.16053 0.16067 0.16092 0.16114 0.16208 Eigenvalues --- 0.16406 0.16464 0.16664 0.16702 0.16914 Eigenvalues --- 0.16931 0.17378 0.17924 0.18149 0.18230 Eigenvalues --- 0.18356 0.18416 0.18553 0.18708 0.18936 Eigenvalues --- 0.19505 0.20396 0.21566 0.21698 0.22028 Eigenvalues --- 0.22049 0.22150 0.22167 0.22279 0.22998 Eigenvalues --- 0.23328 0.23405 0.23442 0.23602 0.24254 Eigenvalues --- 0.24459 0.24541 0.24710 0.24727 0.24773 Eigenvalues --- 0.24808 0.24906 0.25071 0.26508 0.27759 Eigenvalues --- 0.27975 0.28116 0.28163 0.28194 0.28219 Eigenvalues --- 0.28244 0.28300 0.28323 0.28346 0.28394 Eigenvalues --- 0.28436 0.28507 0.28567 0.28647 0.28708 Eigenvalues --- 0.28977 0.29137 0.29215 0.29418 0.29478 Eigenvalues --- 0.29651 0.30010 0.30519 0.30829 0.31448 Eigenvalues --- 0.31760 0.32476 0.33548 0.33629 0.33785 Eigenvalues --- 0.33809 0.33825 0.33838 0.33843 0.33848 Eigenvalues --- 0.33862 0.33867 0.33869 0.33872 0.33875 Eigenvalues --- 0.33879 0.33883 0.33895 0.33904 0.33907 Eigenvalues --- 0.33916 0.33925 0.33934 0.33937 0.33940 Eigenvalues --- 0.33948 0.33954 0.33957 0.33969 0.33981 Eigenvalues --- 0.33986 0.33990 0.33996 0.34005 0.34021 Eigenvalues --- 0.34045 0.34061 0.34070 0.34084 0.34139 Eigenvalues --- 0.34141 0.34163 0.34191 0.34233 0.34248 Eigenvalues --- 0.34289 0.34313 0.34325 0.34360 0.34471 Eigenvalues --- 0.34493 0.34631 0.34696 0.34779 0.34940 Eigenvalues --- 0.34986 0.34993 0.34997 0.35026 0.35033 Eigenvalues --- 0.35083 0.35100 0.35113 0.35235 0.35249 Eigenvalues --- 0.35313 0.35435 0.35876 0.36301 0.37541 Eigenvalues --- 0.38804 0.39158 0.39827 0.39929 0.40920 Eigenvalues --- 0.42090 0.42737 0.42998 0.43204 0.43810 Eigenvalues --- 0.44847 0.45286 0.45370 0.45433 0.45457 Eigenvalues --- 0.45517 0.45629 0.46097 0.46701 0.46793 Eigenvalues --- 0.46986 0.47071 0.47122 0.48682 0.56819 Eigenvalues --- 0.63002 0.69278 0.87965 1.14192 1.69651 Eigenvalues --- 3.59385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.20453758D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.93D-04 SmlDif= 1.00D-05 RMS Error= 0.2002949153D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.79987 0.16512 0.02632 -0.00653 0.01522 Iteration 1 RMS(Cart)= 0.00834308 RMS(Int)= 0.00002112 Iteration 2 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 ITry= 1 IFail=0 DXMaxC= 5.41D-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 3.51900 -0.00010 -0.00001 -0.00042 -0.00044 3.51856 R2 3.51633 0.00012 0.00014 -0.00040 -0.00025 3.51608 R3 4.55120 0.00015 -0.00002 -0.00072 -0.00074 4.55047 R4 3.52392 -0.00005 0.00000 -0.00053 -0.00052 3.52340 R5 3.57674 -0.00020 -0.00003 0.00027 0.00023 3.57697 R6 4.64282 0.00024 -0.00030 0.00204 0.00175 4.64457 R7 2.70659 0.00007 -0.00003 0.00044 0.00041 2.70699 R8 2.68575 -0.00005 -0.00006 0.00014 0.00007 2.68582 R9 2.64348 0.00012 0.00005 -0.00021 -0.00016 2.64332 R10 2.90385 0.00015 0.00003 0.00014 0.00017 2.90403 R11 2.05389 0.00001 0.00003 -0.00011 -0.00008 2.05381 R12 2.63416 0.00005 0.00002 -0.00006 -0.00003 2.63412 R13 2.62365 -0.00001 0.00002 -0.00013 -0.00011 2.62354 R14 2.05779 0.00005 0.00003 -0.00007 -0.00004 2.05775 R15 2.05559 0.00004 0.00002 -0.00007 -0.00006 2.05554 R16 2.65447 0.00004 0.00004 -0.00013 -0.00008 2.65438 R17 2.88687 -0.00004 -0.00002 0.00005 0.00003 2.88690 R18 2.07430 -0.00004 0.00000 -0.00001 -0.00001 2.07429 R19 2.91714 0.00000 -0.00003 0.00028 0.00025 2.91740 R20 2.91539 0.00014 0.00000 0.00009 0.00010 2.91549 R21 2.06837 0.00000 0.00003 -0.00019 -0.00016 2.06821 R22 2.07705 0.00002 0.00001 -0.00001 0.00000 2.07705 R23 2.07648 0.00000 0.00003 -0.00018 -0.00015 2.07633 R24 2.07508 0.00002 0.00002 -0.00004 -0.00003 2.07505 R25 2.07477 0.00001 0.00001 -0.00006 -0.00004 2.07472 R26 2.07123 0.00002 -0.00003 0.00023 0.00020 2.07144 R27 2.06975 0.00002 0.00005 -0.00015 -0.00010 2.06965 R28 2.91996 -0.00007 0.00003 -0.00025 -0.00022 2.91974 R29 2.91426 0.00003 0.00002 -0.00007 -0.00005 2.91421 R30 2.06919 0.00003 0.00003 -0.00009 -0.00006 2.06912 R31 2.07204 0.00000 -0.00001 0.00005 0.00004 2.07208 R32 2.07368 0.00006 0.00001 -0.00004 -0.00002 2.07366 R33 2.07710 0.00003 0.00002 -0.00007 -0.00005 2.07705 R34 2.07401 0.00003 0.00002 -0.00004 -0.00003 2.07399 R35 2.06188 0.00004 0.00005 -0.00012 -0.00007 2.06182 R36 2.70042 0.00024 0.00016 -0.00037 -0.00022 2.70020 R37 2.69329 0.00023 0.00008 0.00013 0.00020 2.69350 R38 2.64935 0.00008 0.00006 -0.00026 -0.00020 2.64916 R39 2.86621 -0.00009 -0.00001 -0.00012 -0.00013 2.86608 R40 2.05295 0.00005 0.00003 -0.00010 -0.00008 2.05288 R41 2.63134 0.00000 -0.00002 0.00006 0.00004 2.63137 R42 2.62701 0.00005 0.00003 -0.00019 -0.00016 2.62684 R43 2.05718 0.00003 0.00003 -0.00010 -0.00007 2.05711 R44 2.05659 0.00006 0.00005 -0.00018 -0.00013 2.05646 R45 2.64886 0.00000 -0.00002 0.00024 0.00021 2.64907 R46 2.88753 -0.00012 -0.00011 0.00040 0.00029 2.88782 R47 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0.00097 3.00689 D230 0.90258 -0.00004 -0.00023 0.00160 0.00137 0.90396 D231 2.99059 0.00004 -0.00010 0.00033 0.00023 2.99083 D232 0.92007 0.00004 -0.00014 0.00043 0.00030 0.92037 D233 -1.18326 0.00006 -0.00019 0.00088 0.00070 -1.18257 D234 0.98071 -0.00003 -0.00008 -0.00007 -0.00015 0.98056 D235 -1.08980 -0.00004 -0.00012 0.00003 -0.00009 -1.08990 D236 3.09004 -0.00002 -0.00017 0.00048 0.00031 3.09036 D237 3.09017 0.00014 0.00054 0.00246 0.00300 3.09316 D238 -0.09057 0.00007 0.00035 0.00422 0.00457 -0.08600 D239 -0.02861 -0.00002 -0.00013 0.00081 0.00068 -0.02793 D240 3.07384 -0.00009 -0.00032 0.00257 0.00225 3.07609 D241 -3.09228 -0.00015 -0.00058 -0.00278 -0.00336 -3.09565 D242 0.09581 -0.00014 -0.00023 -0.00343 -0.00366 0.09215 D243 0.02437 0.00003 0.00015 -0.00099 -0.00084 0.02353 D244 -3.07072 0.00004 0.00050 -0.00163 -0.00113 -3.07186 D245 -3.13929 -0.00002 -0.00021 0.00159 0.00138 -3.13791 D246 0.01223 -0.00001 -0.00002 0.00015 0.00013 0.01236 D247 0.03907 0.00005 -0.00004 -0.00005 -0.00009 0.03898 D248 -3.09259 0.00006 0.00016 -0.00150 -0.00134 -3.09393 D249 -0.10208 0.00006 0.00083 0.00703 0.00786 -0.09422 D250 1.95167 0.00011 0.00095 0.00735 0.00830 1.95997 D251 -2.14932 0.00006 0.00079 0.00693 0.00772 -2.14160 D252 3.00142 -0.00001 0.00065 0.00874 0.00938 3.01081 D253 -1.22801 0.00004 0.00077 0.00906 0.00983 -1.21819 D254 0.95417 -0.00001 0.00061 0.00864 0.00925 0.96342 D255 0.00867 0.00002 0.00014 -0.00091 -0.00077 0.00790 D256 3.14116 0.00000 -0.00006 0.00023 0.00017 3.14133 D257 -3.12292 0.00003 0.00034 -0.00237 -0.00203 -3.12495 D258 0.00957 0.00001 0.00014 -0.00123 -0.00109 0.00848 D259 3.11494 -0.00001 -0.00016 0.00040 0.00023 3.11518 D260 -0.01294 -0.00001 -0.00012 0.00073 0.00061 -0.01233 D261 -0.01756 0.00000 0.00004 -0.00075 -0.00071 -0.01827 D262 3.13775 0.00001 0.00008 -0.00041 -0.00033 3.13742 D263 -0.00381 -0.00002 -0.00003 0.00023 0.00020 -0.00361 D264 3.09563 -0.00002 -0.00034 0.00080 0.00046 3.09609 D265 -3.13178 -0.00001 0.00002 0.00056 0.00057 -3.13121 D266 -0.03234 -0.00002 -0.00030 0.00114 0.00084 -0.03151 D267 -0.10027 -0.00006 0.00030 -0.00497 -0.00467 -0.10494 D268 1.94742 -0.00003 0.00026 -0.00438 -0.00411 1.94331 D269 -2.18314 -0.00007 0.00022 -0.00443 -0.00421 -2.18735 D270 3.08650 -0.00005 0.00064 -0.00559 -0.00495 3.08155 D271 -1.14899 -0.00002 0.00060 -0.00500 -0.00440 -1.15339 D272 1.00363 -0.00006 0.00056 -0.00505 -0.00450 0.99914 D273 -1.04956 -0.00002 0.00038 -0.00142 -0.00103 -1.05059 D274 3.14141 -0.00005 0.00036 -0.00162 -0.00127 3.14014 D275 1.05722 -0.00004 0.00031 -0.00132 -0.00101 1.05621 D276 1.00487 0.00003 0.00048 -0.00097 -0.00050 1.00437 D277 -1.08735 0.00001 0.00045 -0.00118 -0.00073 -1.08808 D278 3.11165 0.00001 0.00040 -0.00088 -0.00047 3.11117 D279 3.04065 0.00007 0.00051 -0.00053 -0.00002 3.04063 D280 0.94843 0.00004 0.00049 -0.00074 -0.00025 0.94818 D281 -1.13576 0.00005 0.00044 -0.00044 0.00001 -1.13575 D282 -1.16404 0.00002 -0.00003 0.00133 0.00130 -1.16274 D283 3.03415 0.00000 -0.00002 0.00108 0.00106 3.03521 D284 0.94062 0.00002 0.00000 0.00104 0.00103 0.94166 D285 3.06833 0.00001 -0.00009 0.00114 0.00105 3.06938 D286 0.98333 0.00000 -0.00008 0.00088 0.00080 0.98414 D287 -1.11019 0.00001 -0.00006 0.00084 0.00078 -1.10941 D288 1.02958 -0.00002 -0.00018 0.00073 0.00055 1.03013 D289 -1.05541 -0.00003 -0.00017 0.00047 0.00031 -1.05511 D290 3.13425 -0.00002 -0.00015 0.00043 0.00028 3.13453 D291 -1.02862 -0.00005 -0.00008 -0.00202 -0.00210 -1.03072 D292 -3.11826 -0.00005 -0.00006 -0.00217 -0.00223 -3.12050 D293 1.08149 -0.00005 -0.00004 -0.00209 -0.00214 1.07936 D294 1.04596 0.00000 -0.00003 -0.00187 -0.00190 1.04406 D295 -1.04368 -0.00001 -0.00001 -0.00203 -0.00204 -1.04572 D296 -3.12711 0.00000 0.00000 -0.00195 -0.00194 -3.12905 D297 3.07744 0.00003 0.00001 -0.00220 -0.00219 3.07525 D298 0.98780 0.00002 0.00003 -0.00236 -0.00233 0.98547 D299 -1.09563 0.00003 0.00005 -0.00228 -0.00223 -1.09786 D300 -1.13224 0.00001 -0.00030 0.00160 0.00130 -1.13093 D301 3.06994 0.00000 -0.00036 0.00206 0.00169 3.07163 D302 0.98139 0.00001 -0.00032 0.00184 0.00152 0.98291 D303 3.05291 0.00001 -0.00035 0.00192 0.00158 3.05449 D304 0.97191 0.00001 -0.00041 0.00238 0.00196 0.97387 D305 -1.11664 0.00001 -0.00037 0.00216 0.00179 -1.11485 D306 1.03304 0.00001 -0.00027 0.00156 0.00129 1.03433 D307 -1.04797 0.00001 -0.00034 0.00202 0.00168 -1.04629 D308 -3.13651 0.00001 -0.00030 0.00180 0.00150 -3.13501 Item Value Threshold Converged? Maximum Force 0.001379 0.000015 NO RMS Force 0.000124 0.000010 NO Maximum Displacement 0.054070 0.000060 NO RMS Displacement 0.008343 0.000040 NO Predicted change in Energy=-1.310196D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 10:41:52 2016, MaxMem= 2147483648 cpu: 34.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.14D-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 -2.139561 -0.203501 0.955646 2 15 0 1.497802 -0.249766 -0.509241 3 6 0 -2.533778 -1.222812 -0.551809 4 6 0 -3.087109 -2.517890 -0.289905 5 6 0 -3.625931 -3.253304 -1.350773 6 1 0 -4.064248 -4.229181 -1.159093 7 6 0 -3.614735 -2.759746 -2.654338 8 6 0 -3.006849 -1.539222 -2.915531 9 1 0 -2.967818 -1.171833 -3.938608 10 6 0 -2.437991 -0.762201 -1.892962 11 6 0 -3.138457 -3.140095 1.114306 12 1 0 -2.292156 -2.743851 1.690185 13 6 0 -4.428726 -2.746060 1.864853 14 1 0 -4.460135 -1.669031 2.056806 15 1 0 -4.478119 -3.268369 2.830687 16 1 0 -5.311107 -3.027830 1.273877 17 6 0 -3.003646 -4.677003 1.116773 18 1 0 -3.913752 -5.161906 0.739499 19 1 0 -2.853974 -5.022163 2.148198 20 1 0 -2.157789 -5.018861 0.509137 21 6 0 -1.728190 0.520586 -2.322436 22 1 0 -1.210416 0.933737 -1.450252 23 6 0 -0.671501 0.225231 -3.410275 24 1 0 0.077774 -0.488713 -3.052856 25 1 0 -0.162893 1.155898 -3.688631 26 1 0 -1.141473 -0.175274 -4.317392 27 6 0 -2.708217 1.580840 -2.864276 28 1 0 -3.232111 1.192617 -3.749092 29 1 0 -2.153060 2.478594 -3.164872 30 1 0 -3.451625 1.869870 -2.119809 31 6 0 -2.824177 1.503179 0.671955 32 6 0 -2.072686 2.688780 0.939022 33 6 0 -2.623054 3.937065 0.616332 34 1 0 -2.037612 4.835926 0.787891 35 6 0 -3.917698 4.052750 0.116868 36 6 0 -4.693229 2.907176 -0.019129 37 1 0 -5.725731 2.992085 -0.352259 38 6 0 -4.182650 1.631858 0.260153 39 6 0 -0.758205 2.662026 1.695131 40 1 0 -0.153963 1.819742 1.267774 41 6 0 0.137640 3.900994 1.572219 42 1 0 0.272185 4.204444 0.531101 43 1 0 1.123510 3.676222 1.993058 44 1 0 -0.292808 4.741298 2.134662 45 6 0 -1.018622 2.358951 3.187607 46 1 0 -1.583118 3.193841 3.624684 47 1 0 -0.069948 2.251599 3.729162 48 1 0 -1.605662 1.442748 3.322568 49 6 0 -5.169030 0.468503 0.165543 50 1 0 -4.643025 -0.463234 0.361169 51 6 0 -6.245892 0.609190 1.261343 52 1 0 -5.785143 0.668624 2.255972 53 1 0 -6.919690 -0.258289 1.238505 54 1 0 -6.845999 1.516339 1.108312 55 6 0 -5.813507 0.326227 -1.226176 56 1 0 -6.385669 1.224551 -1.494458 57 1 0 -6.503731 -0.528003 -1.227965 58 1 0 -5.051608 0.154317 -1.992614 59 6 0 2.730572 -1.643177 -0.386577 60 6 0 4.010520 -1.480081 -0.980438 61 6 0 4.976979 -2.481639 -0.805178 62 1 0 5.965821 -2.336540 -1.237313 63 6 0 4.692862 -3.650922 -0.108657 64 6 0 3.396062 -3.866128 0.360180 65 1 0 3.154870 -4.813131 0.836049 66 6 0 2.399852 -2.893944 0.209638 67 6 0 4.373366 -0.307512 -1.893358 68 1 0 3.494575 0.331926 -2.002951 69 6 0 5.515802 0.562576 -1.340697 70 1 0 5.239859 1.017003 -0.384249 71 1 0 5.751936 1.367590 -2.049996 72 1 0 6.424496 -0.037882 -1.194474 73 6 0 4.712233 -0.820199 -3.309884 74 1 0 5.614752 -1.445422 -3.299907 75 1 0 4.893973 0.029955 -3.982100 76 1 0 3.886349 -1.418433 -3.715716 77 6 0 0.955897 -3.261300 0.524892 78 1 0 0.449151 -2.359880 0.943101 79 6 0 0.228936 -3.603458 -0.791237 80 1 0 0.312710 -2.781833 -1.511502 81 1 0 -0.834237 -3.795533 -0.620279 82 1 0 0.689226 -4.498465 -1.232169 83 6 0 0.760511 -4.359775 1.577445 84 1 0 1.091760 -5.334123 1.194580 85 1 0 -0.303211 -4.446526 1.825082 86 1 0 1.321714 -4.136712 2.493367 87 6 0 2.485751 1.238309 0.117236 88 6 0 2.439636 2.412667 -0.690783 89 6 0 3.095366 3.574993 -0.268560 90 1 0 3.047519 4.463573 -0.895153 91 6 0 3.809851 3.609491 0.924009 92 6 0 3.879059 2.460887 1.704717 93 1 0 4.457553 2.476345 2.626087 94 6 0 3.236369 1.268784 1.332588 95 6 0 1.738838 2.466154 -2.045829 96 1 0 1.400394 1.453405 -2.280568 97 6 0 0.494658 3.371480 -2.014512 98 1 0 -0.243231 3.015574 -1.286675 99 1 0 0.015322 3.389746 -3.002169 100 1 0 0.769416 4.402525 -1.751555 101 6 0 2.700049 2.896240 -3.172579 102 1 0 3.028294 3.936645 -3.045797 103 1 0 2.192474 2.818604 -4.143860 104 1 0 3.591552 2.257444 -3.193263 105 6 0 3.457473 0.075508 2.264052 106 1 0 2.865181 -0.769891 1.910358 107 6 0 4.932768 -0.378338 2.244252 108 1 0 5.243557 -0.662268 1.235571 109 1 0 5.061175 -1.247825 2.902805 110 1 0 5.589650 0.425898 2.603310 111 6 0 3.023651 0.377410 3.713764 112 1 0 3.646244 1.164670 4.159320 113 1 0 3.133298 -0.526927 4.327586 114 1 0 1.975049 0.696187 3.755927 115 32 0 0.187700 -0.272080 1.570163 116 1 0 4.315217 4.521010 1.239550 117 1 0 -4.059013 -3.337564 -3.463336 118 1 0 -4.327897 5.031681 -0.124854 119 1 0 5.460467 -4.409462 0.034695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760377 0.0494119 0.0413622 Leave Link 202 at Fri Feb 5 10:41:52 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9408.0147187964 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3432884470 Hartrees. Nuclear repulsion after empirical dispersion term = 9407.6714303494 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 10:41:52 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.77D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5792415890 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 10:48:11 2016, MaxMem= 2147483648 cpu: 3019.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 10:48:12 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 0.000176 -0.000224 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91447449969 Leave Link 401 at Fri Feb 5 10:48:47 2016, MaxMem= 2147483648 cpu: 281.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00883251444 DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00883251444 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.25D-03 OVMax= 4.71D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 E= -4630.00914006472 Delta-E= -0.000307550279 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00914006472 IErMin= 2 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01 0.983D+00 Coeff: 0.168D-01 0.983D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=8.92D-04 DE=-3.08D-04 OVMax= 5.16D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00906202155 Delta-E= 0.000078043166 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00906202155 IErMin= 1 ErrMin= 9.46D-05 ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=8.92D-04 DE= 7.80D-05 OVMax= 1.47D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 E= -4630.00879108851 Delta-E= 0.000270933046 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00906202155 IErMin= 1 ErrMin= 9.46D-05 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 2.38D-05 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01 Coeff-Com: 0.762D+00 0.238D+00 Coeff-En: 0.842D+00 0.158D+00 Coeff: 0.814D+00 0.186D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.73D-03 DE= 2.71D-04 OVMax= 8.77D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 4.91D-01 E= -4630.00907946885 Delta-E= -0.000288380339 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00907946885 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D+00 0.659D-01 0.441D+00 Coeff: 0.493D+00 0.659D-01 0.441D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=5.57D-04 DE=-2.88D-04 OVMax= 2.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 3.46D-01 1.21D+00 E= -4630.00909299136 Delta-E= -0.000013522516 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00909299136 IErMin= 4 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D+00-0.330D-02 0.312D+00 0.502D+00 Coeff: 0.189D+00-0.330D-02 0.312D+00 0.502D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=7.01D-05 DE=-1.35D-05 OVMax= 2.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 3.44D-01 1.24D+00 8.22D-01 E= -4630.00909322280 Delta-E= -0.000000231441 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00909322280 IErMin= 5 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 3.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01-0.196D-01 0.130D+00 0.403D+00 0.468D+00 Coeff: 0.187D-01-0.196D-01 0.130D+00 0.403D+00 0.468D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=2.68D-05 DE=-2.31D-07 OVMax= 1.27D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 3.49D-01 1.24D+00 8.62D-01 5.71D-01 E= -4630.00909333723 Delta-E= -0.000000114431 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00909333723 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02-0.134D-01 0.634D-01 0.237D+00 0.329D+00 0.388D+00 Coeff: -0.385D-02-0.134D-01 0.634D-01 0.237D+00 0.329D+00 0.388D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.29D-08 MaxDP=1.14D-05 DE=-1.14D-07 OVMax= 3.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 1.00D+00 3.48D-01 1.25D+00 8.52D-01 5.81D-01 CP: 5.78D-01 E= -4630.00909335121 Delta-E= -0.000000013975 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00909335121 IErMin= 7 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02-0.704D-02 0.295D-01 0.118D+00 0.173D+00 0.258D+00 Coeff-Com: 0.434D+00 Coeff: -0.434D-02-0.704D-02 0.295D-01 0.118D+00 0.173D+00 0.258D+00 Coeff: 0.434D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=4.62D-06 DE=-1.40D-08 OVMax= 1.08D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 3.49D-01 1.25D+00 8.53D-01 5.83D-01 CP: 6.07D-01 7.53D-01 E= -4630.00909335218 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00909335218 IErMin= 8 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02-0.347D-02 0.138D-01 0.567D-01 0.849D-01 0.138D+00 Coeff-Com: 0.306D+00 0.407D+00 Coeff: -0.253D-02-0.347D-02 0.138D-01 0.567D-01 0.849D-01 0.138D+00 Coeff: 0.306D+00 0.407D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.80D-09 MaxDP=1.13D-06 DE=-9.66D-10 OVMax= 3.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.76D-09 CP: 1.00D+00 3.48D-01 1.25D+00 8.54D-01 5.83D-01 CP: 6.06D-01 7.93D-01 7.49D-01 E= -4630.00909335280 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 8.59D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4630.00909335280 IErMin= 9 ErrMin= 8.59D-08 ErrMax= 8.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02-0.125D-02 0.475D-02 0.200D-01 0.308D-01 0.538D-01 Coeff-Com: 0.145D+00 0.295D+00 0.453D+00 Coeff: -0.100D-02-0.125D-02 0.475D-02 0.200D-01 0.308D-01 0.538D-01 Coeff: 0.145D+00 0.295D+00 0.453D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=4.29D-07 DE=-6.29D-10 OVMax= 1.44D-06 SCF Done: E(RB97D) = -4630.00909335 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0026 KE= 4.617934898145D+03 PE=-2.974798129670D+04 EE= 1.109236587485D+04 Leave Link 502 at Fri Feb 5 11:04:33 2016, MaxMem= 2147483648 cpu: 7522.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 11:04:36 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 11:04:36 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 11:07:12 2016, MaxMem= 2147483648 cpu: 1244.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.36474323D-02 1.23180250D-01 3.79626093D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000054584 0.000306190 -0.000111620 2 15 0.000033891 0.000124003 -0.000222413 3 6 0.000071324 0.000106856 -0.000084191 4 6 0.000164849 -0.000130499 0.000028347 5 6 -0.000022258 -0.000078784 0.000061929 6 1 -0.000029254 0.000038351 0.000032512 7 6 -0.000044884 0.000018278 0.000038765 8 6 -0.000089138 0.000010270 0.000042528 9 1 0.000002193 0.000007199 0.000040515 10 6 0.000036835 -0.000084559 -0.000105248 11 6 -0.000082410 -0.000018198 0.000105857 12 1 -0.000078276 -0.000056205 -0.000022930 13 6 0.000155518 -0.000102037 -0.000071276 14 1 -0.000023482 -0.000116798 0.000000589 15 1 0.000009637 0.000007575 -0.000016416 16 1 0.000007237 0.000026284 0.000075673 17 6 0.000075604 0.000093455 -0.000154095 18 1 -0.000023159 0.000033704 0.000025424 19 1 0.000002861 0.000034817 -0.000005416 20 1 -0.000096541 0.000066262 -0.000058547 21 6 -0.000057281 0.000051077 0.000092307 22 1 0.000039615 -0.000054107 -0.000115015 23 6 0.000001740 -0.000054086 -0.000070338 24 1 0.000079633 0.000011034 0.000005836 25 1 -0.000025310 0.000002718 -0.000007404 26 1 -0.000036046 0.000007085 0.000040186 27 6 0.000014047 0.000017311 -0.000027842 28 1 -0.000012154 0.000035447 0.000041799 29 1 0.000027437 -0.000047230 0.000008078 30 1 -0.000063383 -0.000070351 -0.000071249 31 6 -0.000096473 0.000365109 0.000193722 32 6 0.000292617 0.000029363 -0.000092253 33 6 0.000027821 -0.000163089 -0.000044091 34 1 0.000067548 -0.000064637 -0.000049339 35 6 0.000070572 -0.000016912 -0.000041941 36 6 0.000015284 0.000211843 0.000070486 37 1 -0.000088233 0.000011288 0.000038035 38 6 -0.000110356 -0.000014120 0.000129005 39 6 -0.000320215 -0.000385976 -0.000191859 40 1 0.000119343 0.000072290 0.000099636 41 6 0.000089098 -0.000081876 0.000027002 42 1 -0.000001484 -0.000030237 -0.000141965 43 1 0.000024292 -0.000007292 -0.000000436 44 1 -0.000030740 -0.000025596 0.000031612 45 6 -0.000004133 -0.000006215 0.000047900 46 1 0.000009669 -0.000032769 0.000014685 47 1 0.000039424 -0.000012057 -0.000006718 48 1 -0.000029306 0.000083808 0.000077172 49 6 0.000001961 -0.000181403 0.000033625 50 1 0.000107495 0.000113696 -0.000009707 51 6 -0.000051552 0.000026105 -0.000025419 52 1 0.000031452 0.000014397 -0.000027701 53 1 -0.000084968 0.000040792 -0.000044272 54 1 0.000012593 -0.000018263 0.000023604 55 6 0.000181370 -0.000052392 -0.000099641 56 1 -0.000074618 -0.000117322 0.000053760 57 1 0.000020012 0.000034553 -0.000054995 58 1 -0.000011216 0.000024676 -0.000021806 59 6 0.000125835 -0.000026973 -0.000090859 60 6 -0.000007773 -0.000172983 0.000050093 61 6 -0.000036020 -0.000056743 0.000085683 62 1 0.000035925 -0.000016934 0.000045929 63 6 0.000082307 0.000010708 -0.000023487 64 6 -0.000023788 0.000076142 -0.000072411 65 1 -0.000012391 0.000032867 -0.000056707 66 6 -0.000032822 -0.000151468 0.000106581 67 6 0.000008683 0.000059011 0.000110906 68 1 -0.000010016 0.000064859 0.000020223 69 6 0.000046565 -0.000000432 -0.000004673 70 1 0.000049114 0.000045213 -0.000016908 71 1 0.000010281 -0.000036834 0.000034686 72 1 0.000003350 0.000012425 0.000015262 73 6 -0.000015499 0.000019575 -0.000093682 74 1 0.000056632 0.000030423 0.000037915 75 1 -0.000002804 -0.000039938 -0.000023897 76 1 -0.000028456 0.000045187 0.000030388 77 6 -0.000038503 -0.000123086 0.000279279 78 1 0.000165882 0.000015279 0.000000517 79 6 0.000022276 -0.000129791 -0.000128213 80 1 0.000030971 -0.000013224 -0.000015132 81 1 -0.000095736 -0.000017893 0.000040152 82 1 0.000047312 0.000077763 0.000006562 83 6 -0.000167443 0.000047565 -0.000109666 84 1 0.000013107 0.000100871 0.000035569 85 1 -0.000044377 -0.000002646 -0.000035572 86 1 0.000024994 0.000029656 -0.000087166 87 6 -0.000094263 0.000133987 -0.000002989 88 6 -0.000218731 -0.000023932 0.000010433 89 6 -0.000045953 -0.000001070 0.000094802 90 1 0.000043082 -0.000084760 0.000137187 91 6 -0.000022042 -0.000084337 0.000007642 92 6 0.000023283 0.000145508 -0.000041529 93 1 0.000045511 0.000010281 -0.000108988 94 6 -0.000154769 0.000004058 -0.000153350 95 6 0.000072572 0.000063458 0.000114449 96 1 0.000075616 -0.000072686 -0.000041436 97 6 0.000034819 0.000061112 0.000131660 98 1 -0.000051621 0.000087812 -0.000015650 99 1 -0.000052633 0.000009126 0.000071085 100 1 0.000013431 -0.000091731 -0.000025004 101 6 -0.000037437 -0.000022332 -0.000133726 102 1 0.000029162 -0.000085876 -0.000027166 103 1 -0.000024544 0.000000960 0.000023582 104 1 -0.000010990 -0.000003827 -0.000008696 105 6 0.000067137 -0.000058689 -0.000065450 106 1 0.000026332 0.000111977 0.000062484 107 6 -0.000039408 -0.000017424 -0.000029662 108 1 0.000058362 -0.000000998 0.000066510 109 1 0.000013560 0.000029282 -0.000020619 110 1 -0.000002214 -0.000044888 -0.000017555 111 6 0.000027406 0.000006765 0.000152506 112 1 0.000035273 -0.000064682 -0.000058437 113 1 -0.000004147 0.000038424 -0.000015955 114 1 -0.000034390 0.000003033 0.000039038 115 32 -0.000226186 0.000057443 0.000178882 116 1 0.000042179 -0.000037635 -0.000007598 117 1 -0.000017657 0.000041878 0.000051861 118 1 -0.000012547 -0.000049922 0.000001498 119 1 0.000042685 0.000058255 0.000004374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385976 RMS 0.000081688 Leave Link 716 at Fri Feb 5 11:07:12 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001076098 RMS 0.000127982 Search for a local minimum. Step number 25 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12798D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 DE= 3.27D-06 DEPred=-1.31D-05 R=-2.50D-01 Trust test=-2.50D-01 RLast= 5.16D-02 DXMaxT set to 7.07D-02 ITU= -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00238 0.00247 0.00255 0.00311 Eigenvalues --- 0.00313 0.00334 0.00365 0.00382 0.00421 Eigenvalues --- 0.00456 0.00516 0.00623 0.00785 0.01052 Eigenvalues --- 0.01170 0.01209 0.01226 0.01258 0.01293 Eigenvalues --- 0.01315 0.01345 0.01364 0.01525 0.01653 Eigenvalues --- 0.01679 0.01905 0.01923 0.01975 0.02080 Eigenvalues --- 0.02094 0.02112 0.02126 0.02130 0.02133 Eigenvalues --- 0.02138 0.02143 0.02152 0.02169 0.02173 Eigenvalues --- 0.02175 0.02184 0.02198 0.02205 0.02210 Eigenvalues --- 0.02224 0.02279 0.02462 0.02630 0.03280 Eigenvalues --- 0.03419 0.03536 0.03649 0.03707 0.03766 Eigenvalues --- 0.03865 0.03946 0.04137 0.04227 0.04754 Eigenvalues --- 0.04803 0.04838 0.04863 0.04893 0.04909 Eigenvalues --- 0.04974 0.05037 0.05127 0.05234 0.05266 Eigenvalues --- 0.05334 0.05348 0.05378 0.05379 0.05387 Eigenvalues --- 0.05399 0.05402 0.05409 0.05429 0.05431 Eigenvalues --- 0.05439 0.05443 0.05447 0.05460 0.05466 Eigenvalues --- 0.05494 0.05504 0.05545 0.05554 0.05557 Eigenvalues --- 0.05562 0.05573 0.05579 0.05589 0.05595 Eigenvalues --- 0.05600 0.05602 0.05611 0.05617 0.05624 Eigenvalues --- 0.05633 0.05658 0.05685 0.05696 0.05722 Eigenvalues --- 0.05795 0.06150 0.06237 0.07023 0.07914 Eigenvalues --- 0.08646 0.09540 0.09775 0.12460 0.13689 Eigenvalues --- 0.14308 0.15430 0.15776 0.15927 0.15977 Eigenvalues --- 0.15984 0.15985 0.15994 0.15995 0.15999 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16008 0.16009 0.16018 0.16025 0.16043 Eigenvalues --- 0.16055 0.16072 0.16104 0.16146 0.16264 Eigenvalues --- 0.16423 0.16481 0.16655 0.16798 0.16897 Eigenvalues --- 0.16942 0.17426 0.18037 0.18154 0.18228 Eigenvalues --- 0.18340 0.18414 0.18585 0.18701 0.19223 Eigenvalues --- 0.19758 0.20319 0.21605 0.21716 0.22023 Eigenvalues --- 0.22039 0.22151 0.22173 0.22282 0.22905 Eigenvalues --- 0.23335 0.23399 0.23456 0.23510 0.24303 Eigenvalues --- 0.24458 0.24692 0.24719 0.24759 0.24787 Eigenvalues --- 0.24885 0.24936 0.25628 0.27313 0.27718 Eigenvalues --- 0.28083 0.28139 0.28185 0.28213 0.28221 Eigenvalues --- 0.28261 0.28320 0.28334 0.28365 0.28433 Eigenvalues --- 0.28444 0.28551 0.28592 0.28677 0.28705 Eigenvalues --- 0.28980 0.29204 0.29377 0.29437 0.29532 Eigenvalues --- 0.29626 0.30092 0.30673 0.30860 0.31455 Eigenvalues --- 0.31839 0.32922 0.33556 0.33696 0.33787 Eigenvalues --- 0.33810 0.33823 0.33835 0.33841 0.33850 Eigenvalues --- 0.33857 0.33866 0.33869 0.33870 0.33875 Eigenvalues --- 0.33879 0.33881 0.33895 0.33905 0.33907 Eigenvalues --- 0.33910 0.33925 0.33932 0.33939 0.33942 Eigenvalues --- 0.33949 0.33956 0.33963 0.33977 0.33982 Eigenvalues --- 0.33987 0.33991 0.34002 0.34006 0.34022 Eigenvalues --- 0.34046 0.34054 0.34063 0.34104 0.34137 Eigenvalues --- 0.34152 0.34188 0.34225 0.34237 0.34284 Eigenvalues --- 0.34315 0.34315 0.34357 0.34388 0.34431 Eigenvalues --- 0.34560 0.34637 0.34682 0.34773 0.34903 Eigenvalues --- 0.34986 0.34993 0.35001 0.35027 0.35036 Eigenvalues --- 0.35089 0.35094 0.35116 0.35244 0.35251 Eigenvalues --- 0.35315 0.35758 0.36056 0.36218 0.37800 Eigenvalues --- 0.37986 0.39125 0.39814 0.40217 0.41418 Eigenvalues --- 0.42046 0.42759 0.43006 0.43132 0.43994 Eigenvalues --- 0.44946 0.45279 0.45360 0.45427 0.45503 Eigenvalues --- 0.45549 0.45682 0.46079 0.46598 0.46877 Eigenvalues --- 0.47029 0.47071 0.47216 0.49223 0.58837 Eigenvalues --- 0.60772 0.71247 0.89005 1.12885 1.50125 Eigenvalues --- 3.60101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.53560752D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.17D-04 SmlDif= 1.00D-05 RMS Error= 0.2160243924D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.44237 0.56377 0.04538 -0.03840 -0.01313 Iteration 1 RMS(Cart)= 0.00739631 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ITry= 1 IFail=0 DXMaxC= 3.37D-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 3.51856 -0.00020 0.00022 -0.00066 -0.00044 3.51812 R2 3.51608 0.00015 0.00011 0.00001 0.00012 3.51619 R3 4.55047 -0.00018 0.00039 -0.00164 -0.00125 4.54921 R4 3.52340 0.00011 0.00031 -0.00031 0.00000 3.52339 R5 3.57697 -0.00015 -0.00012 0.00008 -0.00004 3.57693 R6 4.64457 0.00009 -0.00082 0.00073 -0.00009 4.64449 R7 2.70699 -0.00025 -0.00019 -0.00010 -0.00030 2.70670 R8 2.68582 -0.00012 -0.00007 -0.00007 -0.00013 2.68569 R9 2.64332 0.00015 0.00007 0.00003 0.00011 2.64343 R10 2.90403 0.00010 -0.00011 0.00029 0.00018 2.90420 R11 2.05381 0.00004 0.00003 -0.00004 -0.00001 2.05380 R12 2.63412 0.00012 0.00002 0.00008 0.00009 2.63421 R13 2.62354 0.00010 0.00005 0.00001 0.00006 2.62360 R14 2.05775 0.00007 0.00001 0.00003 0.00005 2.05780 R15 2.05554 0.00004 0.00002 0.00001 0.00003 2.05556 R16 2.65438 0.00015 0.00003 0.00005 0.00008 2.65446 R17 2.88690 0.00004 -0.00001 -0.00002 -0.00004 2.88686 R18 2.07429 -0.00003 0.00001 -0.00004 -0.00002 2.07427 R19 2.91740 -0.00007 -0.00013 0.00006 -0.00007 2.91733 R20 2.91549 0.00022 -0.00007 0.00031 0.00024 2.91573 R21 2.06821 0.00012 0.00008 0.00002 0.00009 2.06831 R22 2.07705 0.00002 0.00000 0.00001 0.00001 2.07706 R23 2.07633 0.00004 0.00007 -0.00005 0.00002 2.07635 R24 2.07505 0.00004 0.00001 0.00001 0.00002 2.07507 R25 2.07472 0.00002 0.00002 -0.00001 0.00001 2.07473 R26 2.07144 -0.00009 -0.00010 0.00006 -0.00004 2.07140 R27 2.06965 0.00013 0.00004 0.00005 0.00009 2.06974 R28 2.91974 -0.00001 0.00013 -0.00018 -0.00005 2.91969 R29 2.91421 0.00005 0.00002 0.00001 0.00004 2.91425 R30 2.06912 0.00006 0.00003 0.00002 0.00005 2.06918 R31 2.07208 -0.00002 -0.00002 -0.00001 -0.00003 2.07205 R32 2.07366 0.00005 0.00000 0.00004 0.00004 2.07370 R33 2.07705 0.00005 0.00002 0.00002 0.00004 2.07709 R34 2.07399 0.00005 0.00001 0.00003 0.00004 2.07403 R35 2.06182 0.00011 0.00003 0.00005 0.00009 2.06190 R36 2.70020 0.00067 0.00008 0.00037 0.00045 2.70065 R37 2.69350 -0.00002 -0.00013 0.00016 0.00003 2.69352 R38 2.64916 0.00013 0.00008 -0.00004 0.00004 2.64920 R39 2.86608 -0.00008 0.00007 -0.00020 -0.00013 2.86595 R40 2.05288 0.00010 0.00003 0.00005 0.00008 2.05296 R41 2.63137 0.00002 -0.00002 0.00003 0.00001 2.63138 R42 2.62684 0.00013 0.00008 -0.00004 0.00004 2.62689 R43 2.05711 0.00005 0.00003 0.00000 0.00003 2.05714 R44 2.05646 0.00009 0.00006 0.00002 0.00007 2.05653 R45 2.64907 -0.00010 -0.00011 0.00005 -0.00006 2.64901 R46 2.88782 -0.00018 -0.00012 -0.00006 -0.00018 2.88764 R47 2.11884 0.00016 0.00021 -0.00014 0.00007 2.11891 R48 2.89855 0.00016 0.00000 0.00013 0.00014 2.89869 R49 2.91971 -0.00012 -0.00006 -0.00004 -0.00010 2.91960 R50 2.06501 -0.00013 -0.00007 0.00002 -0.00005 2.06496 R51 2.06972 0.00002 0.00001 0.00001 0.00002 2.06974 R52 2.07675 0.00002 0.00001 0.00001 0.00002 2.07677 R53 2.07589 0.00001 0.00001 0.00000 0.00001 2.07590 R54 2.07422 0.00004 0.00002 0.00000 0.00003 2.07424 R55 2.07204 0.00008 0.00003 0.00002 0.00005 2.07209 R56 2.05545 0.00015 0.00028 -0.00020 0.00007 2.05552 R57 2.91545 0.00011 -0.00001 0.00010 0.00010 2.91555 R58 2.91072 -0.00017 -0.00010 -0.00005 -0.00015 2.91057 R59 2.07449 0.00004 0.00004 -0.00002 0.00002 2.07452 R60 2.07616 0.00008 0.00003 0.00003 0.00006 2.07622 R61 2.07566 0.00001 0.00000 0.00000 0.00000 2.07566 R62 2.07555 0.00015 0.00010 0.00002 0.00012 2.07566 R63 2.07536 0.00001 0.00004 -0.00004 0.00000 2.07537 R64 2.06791 -0.00002 -0.00007 0.00001 -0.00005 2.06786 R65 2.68417 0.00018 -0.00003 0.00007 0.00004 2.68421 R66 2.69196 -0.00014 0.00020 -0.00017 0.00003 2.69199 R67 2.65093 0.00006 0.00001 0.00000 0.00000 2.65093 R68 2.89072 -0.00006 -0.00020 0.00019 -0.00002 2.89071 R69 2.05764 0.00005 0.00004 0.00000 0.00003 2.05767 R70 2.62739 0.00017 -0.00007 0.00018 0.00011 2.62750 R71 2.63738 0.00014 0.00010 -0.00002 0.00008 2.63746 R72 2.05724 0.00007 0.00002 0.00003 0.00005 2.05729 R73 2.05402 0.00006 -0.00004 0.00007 0.00003 2.05405 R74 2.64578 0.00008 0.00009 -0.00002 0.00007 2.64585 R75 2.87794 0.00004 0.00038 -0.00023 0.00015 2.87809 R76 2.06419 -0.00003 -0.00007 0.00007 0.00000 2.06419 R77 2.90775 0.00006 -0.00006 0.00010 0.00004 2.90779 R78 2.91791 -0.00003 -0.00005 0.00004 -0.00002 2.91790 R79 2.06788 -0.00002 0.00001 0.00000 0.00001 2.06789 R80 2.07604 0.00005 0.00001 0.00003 0.00004 2.07609 R81 2.07668 0.00001 0.00002 -0.00002 0.00000 2.07668 R82 2.07487 0.00006 0.00006 -0.00001 0.00005 2.07491 R83 2.07669 0.00002 0.00003 -0.00002 0.00001 2.07670 R84 2.07411 0.00006 0.00002 0.00002 0.00004 2.07415 R85 2.10791 -0.00009 0.00011 -0.00025 -0.00014 2.10777 R86 2.91394 -0.00010 -0.00013 0.00008 -0.00005 2.91390 R87 2.89855 0.00028 0.00031 -0.00003 0.00028 2.89884 R88 2.07084 0.00000 0.00003 -0.00003 0.00000 2.07084 R89 2.06703 0.00008 0.00005 -0.00001 0.00004 2.06707 R90 2.07640 0.00009 0.00007 -0.00002 0.00005 2.07645 R91 2.07497 0.00011 0.00007 -0.00001 0.00006 2.07503 R92 2.07040 0.00005 -0.00008 0.00017 0.00009 2.07049 R93 2.07321 0.00008 0.00003 0.00002 0.00005 2.07326 R94 2.69519 0.00019 0.00018 0.00001 0.00019 2.69538 R95 2.70002 0.00006 -0.00011 0.00018 0.00007 2.70009 R96 2.64511 0.00002 0.00005 -0.00003 0.00002 2.64513 R97 2.88462 0.00006 0.00002 -0.00005 -0.00003 2.88459 R98 2.05666 0.00015 0.00002 0.00009 0.00011 2.05677 R99 2.62794 0.00015 -0.00002 0.00009 0.00007 2.62802 R100 2.62773 0.00023 0.00001 0.00009 0.00009 2.62782 R101 2.05783 0.00005 0.00002 0.00002 0.00004 2.05787 R102 2.05609 0.00012 0.00002 0.00008 0.00009 2.05618 R103 2.65413 0.00004 0.00007 -0.00008 -0.00002 2.65412 R104 2.89099 -0.00004 0.00002 -0.00006 -0.00004 2.89094 R105 2.06604 -0.00010 -0.00012 0.00006 -0.00007 2.06597 R106 2.90832 0.00000 0.00004 -0.00002 0.00002 2.90834 R107 2.91439 -0.00010 -0.00009 0.00002 -0.00007 2.91432 R108 2.07086 0.00007 0.00005 0.00001 0.00005 2.07091 R109 2.07488 0.00009 -0.00001 0.00005 0.00005 2.07493 R110 2.07672 0.00010 0.00006 -0.00001 0.00006 2.07678 R111 2.07549 0.00009 0.00001 0.00006 0.00007 2.07556 R112 2.07616 0.00003 0.00004 -0.00002 0.00002 2.07618 R113 2.07291 -0.00001 0.00002 -0.00002 0.00000 2.07291 R114 2.06198 0.00009 0.00003 0.00005 0.00007 2.06205 R115 2.91708 0.00002 0.00002 -0.00001 0.00001 2.91709 R116 2.91595 -0.00011 -0.00001 -0.00007 -0.00008 2.91587 R117 2.06546 0.00008 0.00013 -0.00008 0.00004 2.06551 R118 2.07542 0.00004 0.00001 0.00002 0.00003 2.07545 R119 2.07630 0.00004 0.00001 0.00002 0.00003 2.07633 R120 2.07519 0.00009 0.00004 0.00004 0.00007 2.07527 R121 2.07580 0.00004 0.00004 -0.00002 0.00003 2.07583 R122 2.07264 0.00003 0.00002 -0.00001 0.00001 2.07265 A1 1.87633 -0.00019 -0.00016 0.00009 -0.00007 1.87626 A2 1.97757 0.00011 -0.00152 0.00152 -0.00001 1.97756 A3 2.00495 -0.00001 -0.00056 0.00093 0.00036 2.00532 A4 1.79328 0.00087 0.00086 -0.00013 0.00072 1.79400 A5 1.86501 0.00001 -0.00127 0.00154 0.00028 1.86529 A6 1.57613 -0.00024 0.00110 -0.00218 -0.00108 1.57505 A7 2.01384 -0.00005 -0.00039 -0.00002 -0.00041 2.01344 A8 2.18009 -0.00016 0.00032 -0.00024 0.00008 2.18017 A9 2.08467 0.00019 -0.00005 0.00033 0.00028 2.08495 A10 2.07768 -0.00005 0.00017 -0.00027 -0.00010 2.07758 A11 2.14840 -0.00040 -0.00017 -0.00068 -0.00085 2.14755 A12 2.05700 0.00045 -0.00002 0.00094 0.00093 2.05793 A13 2.08710 0.00005 0.00000 0.00016 0.00016 2.08727 A14 2.11766 -0.00002 -0.00006 0.00002 -0.00003 2.11762 A15 2.07842 -0.00004 0.00005 -0.00018 -0.00013 2.07830 A16 2.08374 -0.00002 -0.00010 0.00015 0.00005 2.08379 A17 2.09858 0.00001 0.00009 -0.00011 -0.00002 2.09856 A18 2.10061 0.00001 0.00002 -0.00004 -0.00002 2.10060 A19 2.08242 0.00001 -0.00002 0.00004 0.00001 2.08243 A20 2.12550 -0.00005 0.00008 -0.00015 -0.00007 2.12543 A21 2.07527 0.00004 -0.00005 0.00011 0.00006 2.07532 A22 2.07189 -0.00004 0.00000 -0.00008 -0.00008 2.07181 A23 2.17575 -0.00019 -0.00013 -0.00004 -0.00017 2.17558 A24 2.03534 0.00024 0.00015 0.00009 0.00025 2.03558 A25 1.88333 -0.00004 0.00033 -0.00076 -0.00043 1.88290 A26 1.94854 -0.00024 -0.00078 0.00064 -0.00013 1.94840 A27 1.98436 0.00034 0.00028 0.00070 0.00098 1.98534 A28 1.87253 -0.00001 -0.00004 -0.00058 -0.00062 1.87191 A29 1.86648 -0.00002 -0.00002 -0.00011 -0.00013 1.86636 A30 1.90340 -0.00004 0.00024 -0.00001 0.00022 1.90363 A31 1.93952 0.00003 -0.00006 0.00015 0.00009 1.93961 A32 1.92141 0.00001 0.00007 -0.00008 0.00000 1.92141 A33 1.92223 -0.00011 -0.00005 -0.00015 -0.00019 1.92203 A34 1.88834 0.00000 0.00006 -0.00001 0.00005 1.88838 A35 1.90038 0.00002 -0.00011 0.00012 0.00001 1.90040 A36 1.89092 0.00005 0.00009 -0.00004 0.00005 1.89097 A37 1.94651 -0.00001 0.00020 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D302 0.98291 0.00003 -0.00089 0.00102 0.00013 0.98304 D303 3.05449 0.00001 -0.00088 0.00087 -0.00001 3.05448 D304 0.97387 -0.00002 -0.00107 0.00100 -0.00007 0.97380 D305 -1.11485 0.00001 -0.00098 0.00097 -0.00001 -1.11486 D306 1.03433 -0.00001 -0.00071 0.00061 -0.00010 1.03423 D307 -1.04629 -0.00003 -0.00090 0.00074 -0.00016 -1.04645 D308 -3.13501 -0.00001 -0.00081 0.00071 -0.00010 -3.13511 Item Value Threshold Converged? Maximum Force 0.001076 0.000015 NO RMS Force 0.000128 0.000010 NO Maximum Displacement 0.033675 0.000060 NO RMS Displacement 0.007398 0.000040 NO Predicted change in Energy=-1.521830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 11:07:16 2016, MaxMem= 2147483648 cpu: 31.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.31D-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 -2.137423 -0.204256 0.954970 2 15 0 1.499400 -0.250368 -0.509219 3 6 0 -2.531383 -1.225778 -0.550769 4 6 0 -3.085991 -2.519640 -0.286423 5 6 0 -3.625282 -3.256574 -1.346071 6 1 0 -4.065161 -4.231416 -1.152731 7 6 0 -3.612727 -2.765704 -2.650690 8 6 0 -3.003620 -1.546216 -2.914034 9 1 0 -2.963756 -1.180895 -3.937835 10 6 0 -2.434751 -0.767605 -1.892622 11 6 0 -3.139893 -3.136932 1.119960 12 1 0 -2.293424 -2.739860 1.694998 13 6 0 -4.429606 -2.736777 1.868150 14 1 0 -4.458672 -1.658855 2.055688 15 1 0 -4.480799 -3.255064 2.836059 16 1 0 -5.312210 -3.018945 1.277678 17 6 0 -3.007967 -4.674191 1.129384 18 1 0 -3.918333 -5.159059 0.752672 19 1 0 -2.860801 -5.015121 2.162581 20 1 0 -2.161704 -5.020454 0.524856 21 6 0 -1.724189 0.514178 -2.323765 22 1 0 -1.205668 0.927818 -1.452196 23 6 0 -0.668233 0.216909 -3.411753 24 1 0 0.081175 -0.496636 -3.053730 25 1 0 -0.159623 1.147039 -3.691826 26 1 0 -1.138871 -0.184849 -4.317996 27 6 0 -2.703698 1.574738 -2.865997 28 1 0 -3.228932 1.185845 -3.749747 29 1 0 -2.147876 2.471499 -3.168400 30 1 0 -3.446021 1.865637 -2.121109 31 6 0 -2.822426 1.501886 0.668588 32 6 0 -2.072668 2.688690 0.936451 33 6 0 -2.624132 3.936219 0.612612 34 1 0 -2.040099 4.835861 0.785145 35 6 0 -3.918020 4.050172 0.110781 36 6 0 -4.692031 2.903626 -0.025903 37 1 0 -5.724236 2.987144 -0.360429 38 6 0 -4.180544 1.629090 0.255115 39 6 0 -0.759925 2.664726 1.695528 40 1 0 -0.151212 1.826302 1.266835 41 6 0 0.131116 3.907861 1.579049 42 1 0 0.267562 4.215074 0.539311 43 1 0 1.116662 3.686018 2.002225 44 1 0 -0.304638 4.744677 2.142620 45 6 0 -1.022749 2.355415 3.186246 46 1 0 -1.592109 3.186270 3.624715 47 1 0 -0.074953 2.250449 3.729829 48 1 0 -1.605979 1.436055 3.316401 49 6 0 -5.166009 0.465030 0.161131 50 1 0 -4.639042 -0.466331 0.356178 51 6 0 -6.242269 0.604514 1.257746 52 1 0 -5.780868 0.663632 2.252106 53 1 0 -6.915732 -0.263266 1.234945 54 1 0 -6.842915 1.511459 1.105618 55 6 0 -5.811372 0.322878 -1.230104 56 1 0 -6.384005 1.221161 -1.497771 57 1 0 -6.501304 -0.531590 -1.231444 58 1 0 -5.050016 0.151290 -1.997113 59 6 0 2.733929 -1.642126 -0.385517 60 6 0 4.012747 -1.479350 -0.981944 61 6 0 4.979698 -2.480537 -0.807265 62 1 0 5.967656 -2.335831 -1.241594 63 6 0 4.697064 -3.649136 -0.108880 64 6 0 3.400957 -3.864416 0.361960 65 1 0 3.160683 -4.811170 0.838826 66 6 0 2.404217 -2.892668 0.211770 67 6 0 4.373149 -0.308711 -1.898290 68 1 0 3.494196 0.330769 -2.006341 69 6 0 5.517749 0.562067 -1.351160 70 1 0 5.245558 1.017690 -0.394201 71 1 0 5.751169 1.366176 -2.062415 72 1 0 6.426982 -0.038239 -1.207694 73 6 0 4.707270 -0.824442 -3.314829 74 1 0 5.609999 -1.449430 -3.306668 75 1 0 4.886482 0.024358 -3.989437 76 1 0 3.880132 -1.423748 -3.716564 77 6 0 0.960377 -3.260289 0.527624 78 1 0 0.454687 -2.359326 0.947889 79 6 0 0.232222 -3.598943 -0.788723 80 1 0 0.317249 -2.776201 -1.507564 81 1 0 -0.831264 -3.789385 -0.617748 82 1 0 0.690803 -4.494021 -1.231353 83 6 0 0.764475 -4.360859 1.578110 84 1 0 1.094515 -5.334784 1.193046 85 1 0 -0.299238 -4.447175 1.826154 86 1 0 1.326363 -4.140340 2.494262 87 6 0 2.483904 1.239920 0.117361 88 6 0 2.432460 2.415561 -0.688649 89 6 0 3.083885 3.579773 -0.264926 90 1 0 3.032558 4.469033 -0.890377 91 6 0 3.798828 3.615185 0.927388 92 6 0 3.873122 2.465535 1.706178 93 1 0 4.452163 2.481711 2.627250 94 6 0 3.235065 1.271474 1.332396 95 6 0 1.731856 2.468743 -2.043791 96 1 0 1.400421 1.454567 -2.282175 97 6 0 0.481671 3.365693 -2.010266 98 1 0 -0.254439 3.002108 -1.284386 99 1 0 0.003027 3.384434 -2.998277 100 1 0 0.749272 4.397609 -1.743245 101 6 0 2.690966 2.909427 -3.168181 102 1 0 3.012331 3.951483 -3.037063 103 1 0 2.184573 2.832225 -4.140125 104 1 0 3.586638 2.276549 -3.190657 105 6 0 3.462201 0.077479 2.261447 106 1 0 2.876841 -0.771303 1.904212 107 6 0 4.940761 -0.365743 2.244486 108 1 0 5.256413 -0.644857 1.235946 109 1 0 5.073666 -1.235941 2.901228 110 1 0 5.590805 0.442332 2.607386 111 6 0 3.022653 0.373013 3.710701 112 1 0 3.638543 1.163658 4.159665 113 1 0 3.137112 -0.531968 4.322719 114 1 0 1.971715 0.684277 3.750846 115 32 0 0.189041 -0.272199 1.569975 116 1 0 4.300928 4.528144 1.244041 117 1 0 -4.057182 -3.344718 -3.458770 118 1 0 -4.328996 5.028558 -0.131899 119 1 0 5.465073 -4.407425 0.033828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760257 0.0494278 0.0413737 Leave Link 202 at Fri Feb 5 11:07:16 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9408.4074519330 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3432102610 Hartrees. Nuclear repulsion after empirical dispersion term = 9408.0642416720 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 11:07:17 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.78D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5790914033 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1508 1509 1509 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 11:13:37 2016, MaxMem= 2147483648 cpu: 3029.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 11:13:38 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 -0.000039 -0.000374 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91438658371 Leave Link 401 at Fri Feb 5 11:14:13 2016, MaxMem= 2147483648 cpu: 280.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00895775053 DIIS: error= 2.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00895775053 IErMin= 1 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=9.38D-04 OVMax= 1.84D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -4630.00915519985 Delta-E= -0.000197449317 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00915519985 IErMin= 2 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-07 BMatP= 1.18D-04 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= 0.048 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=4.59D-04 DE=-1.97D-04 OVMax= 1.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00909886735 Delta-E= 0.000056332496 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00909886735 IErMin= 1 ErrMin= 3.95D-05 ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-06 BMatP= 5.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=4.59D-04 DE= 5.63D-05 OVMax= 4.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.73D-06 CP: 1.00D+00 E= -4630.00905430743 Delta-E= 0.000044559922 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00909886735 IErMin= 1 ErrMin= 3.95D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 5.06D-06 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: 0.750D+00 0.250D+00 Coeff-En: 0.831D+00 0.169D+00 Coeff: 0.793D+00 0.207D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=6.73D-04 DE= 4.46D-05 OVMax= 2.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 6.93D-01 E= -4630.00910401217 Delta-E= -0.000049704739 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00910401217 IErMin= 3 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 5.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D+00 0.583D-01 0.550D+00 Coeff: 0.392D+00 0.583D-01 0.550D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.65D-04 DE=-4.97D-05 OVMax= 3.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.62D-07 CP: 1.00D+00 6.42D-01 1.16D+00 E= -4630.00910499861 Delta-E= -0.000000986440 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00910499861 IErMin= 4 ErrMin= 8.62D-06 ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-01-0.320D-01 0.452D+00 0.499D+00 Coeff: 0.815D-01-0.320D-01 0.452D+00 0.499D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=5.10D-05 DE=-9.86D-07 OVMax= 1.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 6.47D-01 1.19D+00 5.88D-01 E= -4630.00910524068 Delta-E= -0.000000242066 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00910524068 IErMin= 5 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04-0.337D-01 0.261D+00 0.388D+00 0.385D+00 Coeff: 0.137D-04-0.337D-01 0.261D+00 0.388D+00 0.385D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.64D-05 DE=-2.42D-07 OVMax= 8.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 6.53D-01 1.18D+00 6.48D-01 4.89D-01 E= -4630.00910531825 Delta-E= -0.000000077576 Rises=F Damp=F DIIS: error= 9.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00910531825 IErMin= 6 ErrMin= 9.52D-07 ErrMax= 9.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 6.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02-0.195D-01 0.136D+00 0.215D+00 0.254D+00 0.421D+00 Coeff: -0.645D-02-0.195D-01 0.136D+00 0.215D+00 0.254D+00 0.421D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=8.97D-06 DE=-7.76D-08 OVMax= 3.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 1.00D+00 6.52D-01 1.19D+00 6.41D-01 5.22D-01 CP: 6.83D-01 E= -4630.00910532204 Delta-E= -0.000000003793 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00910532204 IErMin= 7 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02-0.100D-01 0.682D-01 0.111D+00 0.138D+00 0.302D+00 Coeff-Com: 0.395D+00 Coeff: -0.430D-02-0.100D-01 0.682D-01 0.111D+00 0.138D+00 0.302D+00 Coeff: 0.395D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=3.93D-06 DE=-3.79D-09 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 6.53D-01 1.19D+00 6.42D-01 5.22D-01 CP: 7.20D-01 7.39D-01 E= -4630.00910532221 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00910532221 IErMin= 8 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 5.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02-0.386D-02 0.261D-01 0.437D-01 0.564D-01 0.142D+00 Coeff-Com: 0.262D+00 0.475D+00 Coeff: -0.188D-02-0.386D-02 0.261D-01 0.437D-01 0.564D-01 0.142D+00 Coeff: 0.262D+00 0.475D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=6.41D-07 DE=-1.64D-10 OVMax= 2.68D-06 SCF Done: E(RB97D) = -4630.00910532 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0026 KE= 4.617931613431D+03 PE=-2.974876755483D+04 EE= 1.109276259440D+04 Leave Link 502 at Fri Feb 5 11:28:25 2016, MaxMem= 2147483648 cpu: 6772.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 11:28:27 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 11:28:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 11:31:04 2016, MaxMem= 2147483648 cpu: 1246.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.19426431D-02 1.19273021D-01 3.67460176D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000943 0.000050342 -0.000062355 2 15 0.000091533 0.000019715 -0.000180052 3 6 0.000105816 0.000051668 -0.000061726 4 6 0.000045109 -0.000055637 -0.000017880 5 6 0.000020804 -0.000036564 -0.000001883 6 1 -0.000013574 0.000076932 -0.000033534 7 6 -0.000033033 0.000010512 0.000019209 8 6 -0.000086696 0.000000511 0.000015569 9 1 -0.000011604 0.000013814 0.000024568 10 6 0.000041930 -0.000074703 -0.000065471 11 6 -0.000014015 0.000042806 0.000078620 12 1 -0.000045606 -0.000011148 -0.000020769 13 6 0.000097801 -0.000052950 -0.000046344 14 1 -0.000017181 -0.000020835 -0.000029713 15 1 0.000013068 0.000009198 -0.000008594 16 1 -0.000011493 0.000013599 0.000055717 17 6 0.000029467 0.000001105 -0.000055615 18 1 -0.000029703 0.000025310 0.000063856 19 1 0.000001902 0.000014360 -0.000005223 20 1 0.000005221 -0.000010430 0.000040722 21 6 -0.000060147 0.000042619 0.000073845 22 1 0.000013257 -0.000021040 -0.000085289 23 6 0.000001377 -0.000054675 -0.000064590 24 1 0.000059145 0.000000812 0.000008560 25 1 -0.000004544 -0.000012362 -0.000007977 26 1 -0.000012601 -0.000008208 0.000033689 27 6 -0.000004154 0.000021423 0.000006065 28 1 -0.000010632 0.000033574 0.000035386 29 1 -0.000000596 -0.000014007 -0.000000090 30 1 -0.000027088 -0.000051367 -0.000017257 31 6 -0.000081593 0.000252060 0.000095544 32 6 0.000150177 -0.000040507 -0.000136823 33 6 -0.000029407 -0.000133521 0.000005333 34 1 0.000016528 -0.000033822 -0.000021149 35 6 0.000053449 -0.000021311 -0.000035215 36 6 0.000006730 0.000142732 0.000035297 37 1 -0.000053061 -0.000005523 0.000024193 38 6 -0.000104338 -0.000030945 0.000070024 39 6 -0.000152009 -0.000023399 -0.000055472 40 1 0.000061829 0.000087449 0.000047509 41 6 0.000080790 -0.000053518 -0.000019790 42 1 -0.000004227 0.000005551 -0.000028111 43 1 -0.000001717 0.000007718 0.000004571 44 1 -0.000030510 -0.000024721 0.000025833 45 6 0.000005779 -0.000066594 0.000013070 46 1 0.000002239 -0.000021916 -0.000003788 47 1 0.000026585 -0.000003096 -0.000005262 48 1 -0.000028079 0.000034443 0.000018149 49 6 0.000002751 -0.000135518 0.000041173 50 1 0.000013451 0.000015079 0.000063419 51 6 -0.000033834 0.000002173 -0.000022420 52 1 0.000026940 0.000013487 -0.000021339 53 1 -0.000054814 0.000033329 -0.000039059 54 1 0.000018844 -0.000025901 0.000026092 55 6 0.000125971 -0.000022830 -0.000098140 56 1 -0.000065336 -0.000055575 0.000059020 57 1 0.000011028 0.000026749 -0.000036817 58 1 0.000010324 0.000019145 -0.000006610 59 6 0.000043178 0.000014285 0.000092528 60 6 -0.000007229 -0.000149298 -0.000010128 61 6 -0.000009270 -0.000063016 -0.000000723 62 1 0.000029922 -0.000008149 0.000040470 63 6 0.000083516 0.000006953 -0.000009165 64 6 -0.000042445 0.000052955 -0.000079960 65 1 -0.000033472 0.000030349 -0.000055244 66 6 -0.000020939 -0.000046659 0.000082352 67 6 -0.000009845 0.000005206 0.000034211 68 1 -0.000077450 -0.000045370 -0.000011850 69 6 0.000020681 0.000009018 0.000002064 70 1 -0.000021885 0.000006093 -0.000087605 71 1 0.000014586 -0.000032385 0.000025009 72 1 0.000004563 0.000009474 0.000007066 73 6 -0.000019457 0.000013155 -0.000067562 74 1 0.000043718 0.000030389 0.000020764 75 1 0.000000361 -0.000030357 -0.000017207 76 1 -0.000019885 0.000033603 0.000022973 77 6 -0.000027878 -0.000063042 0.000302833 78 1 0.000122527 -0.000031655 -0.000080795 79 6 0.000025694 -0.000057274 -0.000128221 80 1 0.000005897 0.000016897 0.000000463 81 1 -0.000167423 0.000061187 -0.000023681 82 1 0.000038363 0.000061731 0.000010550 83 6 -0.000103604 0.000011235 -0.000064545 84 1 0.000042002 0.000079297 0.000046601 85 1 -0.000031688 -0.000023872 -0.000021930 86 1 0.000014311 0.000026326 -0.000073609 87 6 -0.000097792 0.000131865 0.000033415 88 6 -0.000106975 0.000034624 0.000054171 89 6 -0.000035050 -0.000012607 0.000031502 90 1 0.000038306 -0.000061196 0.000064948 91 6 -0.000014586 -0.000070203 0.000000572 92 6 0.000025110 0.000106021 -0.000024485 93 1 0.000021577 0.000015951 -0.000103864 94 6 -0.000013148 0.000015714 -0.000065904 95 6 0.000086548 0.000046731 0.000102000 96 1 0.000053967 -0.000028427 -0.000037691 97 6 0.000022580 0.000059200 0.000051164 98 1 -0.000011409 0.000000413 -0.000041730 99 1 -0.000038163 0.000017352 0.000041908 100 1 0.000029924 -0.000062809 -0.000014233 101 6 -0.000055942 0.000002305 -0.000075454 102 1 0.000016688 -0.000046154 0.000020607 103 1 -0.000021713 -0.000007540 0.000020741 104 1 0.000015886 0.000025129 -0.000023735 105 6 -0.000043276 -0.000019164 -0.000063975 106 1 -0.000021503 0.000040902 0.000009333 107 6 -0.000051338 0.000000825 -0.000042279 108 1 0.000044848 0.000025699 0.000151633 109 1 0.000010163 0.000021418 -0.000010903 110 1 0.000006515 -0.000012042 -0.000003906 111 6 0.000061349 -0.000031811 0.000085427 112 1 0.000048942 -0.000076036 -0.000029038 113 1 -0.000006384 0.000034062 -0.000027784 114 1 -0.000000308 0.000001575 0.000007424 115 32 -0.000018572 -0.000017072 0.000211785 116 1 0.000027752 -0.000033566 -0.000009655 117 1 -0.000010129 0.000034502 0.000036300 118 1 -0.000013030 -0.000040569 0.000006588 119 1 0.000035007 0.000042239 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302833 RMS 0.000055147 Leave Link 716 at Fri Feb 5 11:31:04 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000600017 RMS 0.000067664 Search for a local minimum. Step number 26 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67664D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 DE= -1.20D-05 DEPred=-1.52D-05 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.1892D-01 7.6038D-02 Trust test= 7.87D-01 RLast= 2.53D-02 DXMaxT set to 7.60D-02 ITU= 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00227 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00238 0.00247 0.00255 0.00303 Eigenvalues --- 0.00314 0.00320 0.00374 0.00413 0.00425 Eigenvalues --- 0.00505 0.00516 0.00724 0.00861 0.01047 Eigenvalues --- 0.01174 0.01206 0.01225 0.01245 0.01300 Eigenvalues --- 0.01312 0.01353 0.01370 0.01538 0.01612 Eigenvalues --- 0.01664 0.01898 0.01924 0.01969 0.02076 Eigenvalues --- 0.02101 0.02117 0.02129 0.02131 0.02137 Eigenvalues --- 0.02143 0.02145 0.02169 0.02170 0.02173 Eigenvalues --- 0.02175 0.02191 0.02195 0.02205 0.02210 Eigenvalues --- 0.02225 0.02259 0.02524 0.02626 0.03396 Eigenvalues --- 0.03433 0.03560 0.03655 0.03671 0.03786 Eigenvalues --- 0.03863 0.03884 0.04120 0.04368 0.04790 Eigenvalues --- 0.04812 0.04846 0.04875 0.04899 0.04911 Eigenvalues --- 0.04990 0.05040 0.05124 0.05227 0.05309 Eigenvalues --- 0.05343 0.05349 0.05377 0.05387 0.05392 Eigenvalues --- 0.05399 0.05404 0.05416 0.05430 0.05436 Eigenvalues --- 0.05442 0.05447 0.05453 0.05460 0.05473 Eigenvalues --- 0.05485 0.05531 0.05542 0.05553 0.05558 Eigenvalues --- 0.05561 0.05564 0.05587 0.05591 0.05592 Eigenvalues --- 0.05602 0.05608 0.05611 0.05620 0.05626 Eigenvalues --- 0.05653 0.05655 0.05685 0.05695 0.05720 Eigenvalues --- 0.05836 0.06085 0.06217 0.07111 0.07627 Eigenvalues --- 0.08700 0.09469 0.10596 0.12277 0.13585 Eigenvalues --- 0.14557 0.15350 0.15816 0.15914 0.15978 Eigenvalues --- 0.15984 0.15984 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16008 0.16015 0.16025 0.16039 0.16045 Eigenvalues --- 0.16053 0.16082 0.16114 0.16146 0.16228 Eigenvalues --- 0.16428 0.16531 0.16666 0.16816 0.16884 Eigenvalues --- 0.16965 0.17443 0.18063 0.18196 0.18312 Eigenvalues --- 0.18347 0.18436 0.18655 0.19134 0.19302 Eigenvalues --- 0.19953 0.20249 0.21491 0.21622 0.21994 Eigenvalues --- 0.22052 0.22152 0.22164 0.22268 0.22490 Eigenvalues --- 0.23327 0.23375 0.23455 0.23498 0.24328 Eigenvalues --- 0.24411 0.24653 0.24714 0.24750 0.24794 Eigenvalues --- 0.24885 0.24906 0.25257 0.27154 0.27743 Eigenvalues --- 0.27982 0.28097 0.28187 0.28207 0.28229 Eigenvalues --- 0.28260 0.28267 0.28324 0.28350 0.28416 Eigenvalues --- 0.28430 0.28556 0.28579 0.28650 0.28673 Eigenvalues --- 0.28995 0.29232 0.29360 0.29433 0.29510 Eigenvalues --- 0.29748 0.30228 0.30791 0.31059 0.31465 Eigenvalues --- 0.31789 0.32800 0.33442 0.33709 0.33775 Eigenvalues --- 0.33804 0.33819 0.33825 0.33841 0.33847 Eigenvalues --- 0.33856 0.33864 0.33869 0.33872 0.33875 Eigenvalues --- 0.33878 0.33884 0.33893 0.33898 0.33905 Eigenvalues --- 0.33906 0.33922 0.33927 0.33939 0.33942 Eigenvalues --- 0.33949 0.33957 0.33961 0.33977 0.33981 Eigenvalues --- 0.33984 0.33994 0.34001 0.34008 0.34011 Eigenvalues --- 0.34033 0.34050 0.34062 0.34103 0.34139 Eigenvalues --- 0.34151 0.34187 0.34214 0.34239 0.34273 Eigenvalues --- 0.34298 0.34316 0.34354 0.34377 0.34483 Eigenvalues --- 0.34568 0.34609 0.34685 0.34812 0.34959 Eigenvalues --- 0.34986 0.34992 0.35013 0.35027 0.35055 Eigenvalues --- 0.35089 0.35115 0.35138 0.35224 0.35307 Eigenvalues --- 0.35414 0.35580 0.35690 0.36116 0.37069 Eigenvalues --- 0.37994 0.39554 0.39916 0.40351 0.41294 Eigenvalues --- 0.42105 0.42737 0.43000 0.43149 0.43996 Eigenvalues --- 0.44711 0.45121 0.45355 0.45408 0.45500 Eigenvalues --- 0.45538 0.45618 0.45744 0.46505 0.46794 Eigenvalues --- 0.47008 0.47084 0.47228 0.49687 0.59920 Eigenvalues --- 0.62833 0.71060 0.90498 1.15013 1.39391 Eigenvalues --- 3.54343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.26141789D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.70D-05 SmlDif= 1.00D-05 RMS Error= 0.1402942628D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.68909 0.15953 0.20661 -0.02607 -0.02915 Iteration 1 RMS(Cart)= 0.00568616 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 2.96D-02 DCOld= 1.00D+10 DXMaxT= 7.60D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51812 -0.00005 0.00020 -0.00037 -0.00016 3.51796 R2 3.51619 0.00011 -0.00005 0.00021 0.00016 3.51636 R3 4.54921 -0.00002 0.00047 -0.00067 -0.00020 4.54901 R4 3.52339 -0.00007 0.00007 -0.00014 -0.00007 3.52332 R5 3.57693 -0.00013 -0.00001 -0.00023 -0.00024 3.57669 R6 4.64449 -0.00011 -0.00014 0.00014 0.00000 4.64448 R7 2.70670 -0.00003 0.00005 -0.00003 0.00002 2.70671 R8 2.68569 0.00000 0.00004 -0.00006 -0.00002 2.68568 R9 2.64343 0.00003 -0.00002 0.00001 -0.00001 2.64342 R10 2.90420 -0.00006 -0.00009 0.00002 -0.00007 2.90413 R11 2.05380 0.00008 0.00001 0.00008 0.00008 2.05389 R12 2.63421 0.00002 -0.00003 0.00005 0.00002 2.63424 R13 2.62360 0.00004 -0.00001 0.00004 0.00003 2.62363 R14 2.05780 0.00005 -0.00002 0.00007 0.00006 2.05785 R15 2.05556 0.00002 -0.00001 0.00002 0.00001 2.05557 R16 2.65446 0.00012 -0.00002 0.00015 0.00013 2.65459 R17 2.88686 0.00003 0.00001 0.00002 0.00003 2.88690 R18 2.07427 -0.00002 0.00001 -0.00004 -0.00003 2.07423 R19 2.91733 -0.00004 -0.00001 -0.00003 -0.00004 2.91729 R20 2.91573 0.00003 -0.00009 0.00024 0.00015 2.91588 R21 2.06831 0.00003 -0.00001 0.00006 0.00004 2.06835 R22 2.07706 0.00001 -0.00001 0.00002 0.00001 2.07707 R23 2.07635 0.00004 0.00001 0.00002 0.00003 2.07637 R24 2.07507 0.00006 -0.00001 0.00008 0.00007 2.07514 R25 2.07473 0.00001 0.00000 0.00000 0.00000 2.07473 R26 2.07140 0.00002 -0.00001 0.00003 0.00002 2.07141 R27 2.06974 0.00008 -0.00003 0.00010 0.00008 2.06982 R28 2.91969 -0.00001 0.00004 -0.00009 -0.00004 2.91965 R29 2.91425 0.00004 -0.00001 0.00007 0.00006 2.91431 R30 2.06918 0.00004 -0.00001 0.00006 0.00005 2.06922 R31 2.07205 0.00001 0.00001 -0.00002 -0.00002 2.07203 R32 2.07370 0.00003 -0.00002 0.00005 0.00004 2.07373 R33 2.07709 0.00005 -0.00001 0.00006 0.00005 2.07713 R34 2.07403 0.00001 -0.00001 0.00003 0.00002 2.07405 R35 2.06190 0.00004 -0.00003 0.00005 0.00002 2.06193 R36 2.70065 0.00028 -0.00015 0.00049 0.00033 2.70098 R37 2.69352 0.00009 -0.00006 0.00014 0.00008 2.69360 R38 2.64920 0.00013 0.00000 0.00010 0.00009 2.64929 R39 2.86595 -0.00004 0.00006 -0.00019 -0.00013 2.86583 R40 2.05296 0.00004 -0.00002 0.00008 0.00005 2.05301 R41 2.63138 -0.00001 0.00000 0.00001 0.00001 2.63139 R42 2.62689 0.00009 0.00000 0.00006 0.00006 2.62695 R43 2.05714 0.00004 -0.00001 0.00004 0.00004 2.05718 R44 2.05653 0.00006 -0.00002 0.00007 0.00005 2.05658 R45 2.64901 -0.00004 0.00000 -0.00004 -0.00004 2.64897 R46 2.88764 -0.00014 0.00004 -0.00013 -0.00009 2.88756 R47 2.11891 0.00012 0.00002 0.00013 0.00015 2.11906 R48 2.89869 0.00008 -0.00004 0.00023 0.00019 2.89887 R49 2.91960 -0.00004 0.00003 -0.00009 -0.00006 2.91954 R50 2.06496 -0.00003 0.00000 -0.00001 -0.00001 2.06495 R51 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R52 2.07677 0.00002 0.00000 0.00002 0.00002 2.07679 R53 2.07590 0.00002 0.00000 0.00002 0.00001 2.07591 R54 2.07424 0.00002 0.00000 0.00003 0.00002 2.07426 R55 2.07209 0.00004 -0.00002 0.00006 0.00004 2.07213 R56 2.05552 0.00001 0.00004 -0.00007 -0.00004 2.05548 R57 2.91555 0.00007 -0.00003 0.00018 0.00015 2.91569 R58 2.91057 -0.00011 0.00003 -0.00021 -0.00017 2.91039 R59 2.07452 0.00003 0.00000 0.00002 0.00001 2.07453 R60 2.07622 0.00006 -0.00002 0.00009 0.00007 2.07629 R61 2.07566 0.00002 0.00000 0.00001 0.00001 2.07568 R62 2.07566 0.00009 -0.00002 0.00011 0.00009 2.07575 R63 2.07537 0.00001 0.00001 -0.00001 -0.00001 2.07536 R64 2.06786 0.00001 0.00001 0.00003 0.00004 2.06790 R65 2.68421 -0.00011 -0.00001 0.00000 -0.00001 2.68419 R66 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-0.00007 0.00077 0.00071 0.04004 D248 -3.09318 0.00008 -0.00006 0.00131 0.00125 -3.09193 D249 -0.09689 0.00002 -0.00044 -0.00066 -0.00111 -0.09800 D250 1.95760 0.00003 -0.00063 -0.00038 -0.00101 1.95659 D251 -2.14443 0.00002 -0.00036 -0.00082 -0.00118 -2.14561 D252 3.00697 -0.00005 -0.00026 -0.00217 -0.00243 3.00454 D253 -1.22173 -0.00003 -0.00044 -0.00188 -0.00233 -1.22406 D254 0.95942 -0.00004 -0.00017 -0.00233 -0.00250 0.95692 D255 0.00813 0.00002 0.00000 0.00046 0.00046 0.00859 D256 3.14118 -0.00002 0.00003 -0.00024 -0.00021 3.14097 D257 -3.12431 0.00007 0.00001 0.00100 0.00101 -3.12330 D258 0.00874 0.00003 0.00004 0.00030 0.00034 0.00908 D259 3.11498 -0.00002 0.00006 -0.00048 -0.00042 3.11456 D260 -0.01239 -0.00003 -0.00005 -0.00034 -0.00039 -0.01278 D261 -0.01808 0.00002 0.00003 0.00022 0.00025 -0.01783 D262 3.13774 0.00001 -0.00008 0.00036 0.00028 3.13802 D263 -0.00359 0.00000 -0.00002 -0.00010 -0.00012 -0.00371 D264 3.09555 -0.00004 0.00020 -0.00134 -0.00114 3.09441 D265 -3.13106 -0.00001 -0.00013 0.00004 -0.00009 -3.13114 D266 -0.03191 -0.00005 0.00010 -0.00120 -0.00111 -0.03302 D267 -0.10092 -0.00007 -0.00065 -0.00722 -0.00787 -0.10879 D268 1.94748 -0.00013 -0.00078 -0.00719 -0.00797 1.93950 D269 -2.18348 -0.00012 -0.00065 -0.00750 -0.00814 -2.19162 D270 3.08617 -0.00003 -0.00089 -0.00589 -0.00678 3.07939 D271 -1.14862 -0.00009 -0.00102 -0.00586 -0.00688 -1.15551 D272 1.00361 -0.00008 -0.00089 -0.00617 -0.00705 0.99656 D273 -1.05131 0.00003 0.00018 0.00047 0.00065 -1.05066 D274 3.13949 0.00002 0.00021 0.00034 0.00055 3.14004 D275 1.05550 0.00001 0.00020 0.00033 0.00053 1.05603 D276 1.00398 0.00001 -0.00001 0.00059 0.00058 1.00456 D277 -1.08842 0.00000 0.00001 0.00047 0.00048 -1.08794 D278 3.11078 0.00000 0.00001 0.00045 0.00046 3.11124 D279 3.04053 0.00002 -0.00019 0.00104 0.00085 3.04138 D280 0.94814 0.00001 -0.00017 0.00092 0.00075 0.94888 D281 -1.13585 0.00001 -0.00017 0.00090 0.00073 -1.13512 D282 -1.16213 -0.00003 -0.00037 0.00037 -0.00001 -1.16214 D283 3.03576 -0.00003 -0.00032 0.00029 -0.00003 3.03572 D284 0.94218 -0.00002 -0.00032 0.00030 -0.00002 0.94217 D285 3.06989 0.00001 -0.00029 0.00036 0.00007 3.06996 D286 0.98459 0.00001 -0.00024 0.00028 0.00004 0.98464 D287 -1.10898 0.00002 -0.00023 0.00030 0.00006 -1.10892 D288 1.03045 0.00001 -0.00012 -0.00010 -0.00022 1.03023 D289 -1.05485 0.00001 -0.00007 -0.00018 -0.00025 -1.05510 D290 3.13476 0.00001 -0.00006 -0.00016 -0.00023 3.13453 D291 -1.03065 0.00000 0.00029 0.00048 0.00077 -1.02988 D292 -3.12053 -0.00001 0.00034 0.00028 0.00062 -3.11991 D293 1.07939 -0.00001 0.00030 0.00031 0.00061 1.08000 D294 1.04431 -0.00001 0.00018 0.00055 0.00073 1.04504 D295 -1.04557 -0.00002 0.00023 0.00034 0.00057 -1.04500 D296 -3.12883 -0.00002 0.00019 0.00037 0.00057 -3.12827 D297 3.07565 0.00004 0.00016 0.00085 0.00101 3.07666 D298 0.98577 0.00003 0.00021 0.00064 0.00085 0.98662 D299 -1.09749 0.00003 0.00017 0.00068 0.00085 -1.09665 D300 -1.13080 0.00004 -0.00019 0.00131 0.00112 -1.12968 D301 3.07170 0.00003 -0.00021 0.00128 0.00106 3.07277 D302 0.98304 0.00003 -0.00022 0.00132 0.00110 0.98414 D303 3.05448 0.00000 -0.00017 0.00105 0.00088 3.05536 D304 0.97380 -0.00002 -0.00019 0.00101 0.00083 0.97463 D305 -1.11486 -0.00001 -0.00019 0.00105 0.00086 -1.11400 D306 1.03423 -0.00001 -0.00011 0.00079 0.00068 1.03492 D307 -1.04645 -0.00002 -0.00013 0.00075 0.00063 -1.04582 D308 -3.13511 -0.00002 -0.00013 0.00079 0.00066 -3.13445 Item Value Threshold Converged? Maximum Force 0.000600 0.000015 NO RMS Force 0.000068 0.000010 NO Maximum Displacement 0.029555 0.000060 NO RMS Displacement 0.005687 0.000040 NO Predicted change in Energy=-6.417711D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 11:31:08 2016, MaxMem= 2147483648 cpu: 33.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 9.78D-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 -2.137597 -0.205083 0.954533 2 15 0 1.499925 -0.249899 -0.509334 3 6 0 -2.531687 -1.226057 -0.551437 4 6 0 -3.084707 -2.520746 -0.287770 5 6 0 -3.624834 -3.257021 -1.347443 6 1 0 -4.063658 -4.232449 -1.154419 7 6 0 -3.614433 -2.764850 -2.651603 8 6 0 -3.007225 -1.544282 -2.914411 9 1 0 -2.969573 -1.177672 -3.937839 10 6 0 -2.437919 -0.766056 -1.892858 11 6 0 -3.137615 -3.138943 1.118211 12 1 0 -2.286655 -2.747868 1.690692 13 6 0 -4.421878 -2.730592 1.871291 14 1 0 -4.442965 -1.652623 2.059762 15 1 0 -4.473250 -3.249374 2.838934 16 1 0 -5.308341 -3.006304 1.283531 17 6 0 -3.016180 -4.677154 1.125910 18 1 0 -3.931198 -5.155325 0.751806 19 1 0 -2.867758 -5.020119 2.158254 20 1 0 -2.174561 -5.028797 0.518000 21 6 0 -1.731267 0.518219 -2.323075 22 1 0 -1.216457 0.934302 -1.450418 23 6 0 -0.671338 0.224868 -3.408227 24 1 0 0.080466 -0.485069 -3.047982 25 1 0 -0.166186 1.157088 -3.687573 26 1 0 -1.137897 -0.179452 -4.315462 27 6 0 -2.713622 1.574692 -2.868214 28 1 0 -3.235463 1.183048 -3.752791 29 1 0 -2.160518 2.473295 -3.170171 30 1 0 -3.458641 1.863489 -2.125183 31 6 0 -2.822944 1.501074 0.668497 32 6 0 -2.073442 2.688225 0.936485 33 6 0 -2.624994 3.935645 0.612163 34 1 0 -2.041218 4.835452 0.784882 35 6 0 -3.918703 4.049286 0.109784 36 6 0 -4.692570 2.902586 -0.026756 37 1 0 -5.724792 2.985928 -0.361358 38 6 0 -4.181091 1.628225 0.254957 39 6 0 -0.761113 2.665179 1.696174 40 1 0 -0.151956 1.826352 1.268688 41 6 0 0.129868 3.908389 1.578734 42 1 0 0.266907 4.214274 0.538686 43 1 0 1.115193 3.687305 2.002817 44 1 0 -0.306542 4.745872 2.140827 45 6 0 -1.024588 2.357608 3.187101 46 1 0 -1.594026 3.189070 3.624334 47 1 0 -0.076984 2.253170 3.731143 48 1 0 -1.607956 1.438419 3.318031 49 6 0 -5.166890 0.464393 0.162402 50 1 0 -4.639839 -0.467126 0.356350 51 6 0 -6.241275 0.604271 1.260916 52 1 0 -5.778067 0.662765 2.254480 53 1 0 -6.915582 -0.262927 1.239165 54 1 0 -6.841298 1.511830 1.109944 55 6 0 -5.814477 0.322335 -1.227707 56 1 0 -6.387702 1.220493 -1.494719 57 1 0 -6.504281 -0.532234 -1.227701 58 1 0 -5.054326 0.150627 -1.995915 59 6 0 2.734177 -1.642013 -0.387429 60 6 0 4.012563 -1.478942 -0.984684 61 6 0 4.979236 -2.480765 -0.811981 62 1 0 5.966878 -2.335995 -1.247056 63 6 0 4.696836 -3.649916 -0.114271 64 6 0 3.401171 -3.865011 0.358051 65 1 0 3.161172 -4.811856 0.834952 66 6 0 2.404666 -2.892763 0.209373 67 6 0 4.372761 -0.307126 -1.899582 68 1 0 3.493700 0.332515 -2.006363 69 6 0 5.517656 0.562665 -1.351326 70 1 0 5.246020 1.016293 -0.393233 71 1 0 5.750771 1.368185 -2.061122 72 1 0 6.426913 -0.037995 -1.209516 73 6 0 4.706589 -0.820804 -3.316915 74 1 0 5.609833 -1.445111 -3.310136 75 1 0 4.884830 0.029139 -3.990335 76 1 0 3.879711 -1.420181 -3.719143 77 6 0 0.961148 -3.258856 0.528434 78 1 0 0.458916 -2.357772 0.952588 79 6 0 0.228186 -3.593530 -0.786194 80 1 0 0.311845 -2.769515 -1.503713 81 1 0 -0.835037 -3.782974 -0.612032 82 1 0 0.684064 -4.488391 -1.232111 83 6 0 0.765849 -4.361307 1.577200 84 1 0 1.092130 -5.335287 1.188948 85 1 0 -0.297379 -4.445303 1.828286 86 1 0 1.331063 -4.144416 2.492214 87 6 0 2.484655 1.239095 0.119579 88 6 0 2.435798 2.415294 -0.685865 89 6 0 3.088565 3.578314 -0.260865 90 1 0 3.039647 4.467869 -0.886180 91 6 0 3.802366 3.611992 0.932243 92 6 0 3.874591 2.461612 1.710261 93 1 0 4.453060 2.476243 2.631786 94 6 0 3.235183 1.268727 1.335114 95 6 0 1.738159 2.469947 -2.042456 96 1 0 1.407488 1.455963 -2.282666 97 6 0 0.487843 3.366758 -2.010490 98 1 0 -0.249432 3.002545 -1.286094 99 1 0 0.010863 3.386269 -2.999329 100 1 0 0.754897 4.398524 -1.742188 101 6 0 2.699673 2.912240 -3.164089 102 1 0 3.020530 3.954237 -3.031017 103 1 0 2.195459 2.836065 -4.137256 104 1 0 3.595522 2.279550 -3.185220 105 6 0 3.461392 0.073407 2.262619 106 1 0 2.869733 -0.772382 1.908583 107 6 0 4.937645 -0.377044 2.236807 108 1 0 5.246184 -0.656678 1.226150 109 1 0 5.070179 -1.248473 2.892015 110 1 0 5.593591 0.427623 2.596681 111 6 0 3.031837 0.371023 3.714373 112 1 0 3.653708 1.159146 4.159628 113 1 0 3.146108 -0.534401 4.325806 114 1 0 1.982475 0.686751 3.760612 115 32 0 0.188805 -0.272939 1.569365 116 1 0 4.305703 4.523981 1.249806 117 1 0 -4.059404 -3.343501 -3.459699 118 1 0 -4.329696 5.027582 -0.133315 119 1 0 5.464710 -4.408653 0.027023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760339 0.0494056 0.0413612 Leave Link 202 at Fri Feb 5 11:31:08 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.8019850511 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3432060597 Hartrees. Nuclear repulsion after empirical dispersion term = 9407.4587789914 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 11:31:09 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.77D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5796435220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 11:37:29 2016, MaxMem= 2147483648 cpu: 3030.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 11:37:30 2016, MaxMem= 2147483648 cpu: 4.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000289 -0.000095 0.000116 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91426301991 Leave Link 401 at Fri Feb 5 11:38:05 2016, MaxMem= 2147483648 cpu: 280.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00903461513 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00903461513 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-05 BMatP= 8.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=8.51D-04 OVMax= 1.46D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 E= -4630.00917332449 Delta-E= -0.000138709358 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00917332449 IErMin= 2 ErrMin= 8.07D-06 ErrMax= 8.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 8.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02 0.998D+00 Coeff: 0.245D-02 0.998D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.37D-04 DE=-1.39D-04 OVMax= 5.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00910209120 Delta-E= 0.000071233293 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00910209120 IErMin= 1 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.37D-04 DE= 7.12D-05 OVMax= 1.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.55D-06 CP: 1.00D+00 E= -4630.00909185253 Delta-E= 0.000010238668 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00910209120 IErMin= 1 ErrMin= 2.04D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D+00 0.293D+00 Coeff: 0.707D+00 0.293D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=2.76D-04 DE= 1.02D-05 OVMax= 9.67D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 8.89D-01 E= -4630.00910426646 Delta-E= -0.000012413928 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00910426646 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.190D+00 0.500D+00 Coeff: 0.310D+00 0.190D+00 0.500D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=9.83D-05 DE=-1.24D-05 OVMax= 3.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.15D-07 CP: 1.00D+00 9.11D-01 8.74D-01 E= -4630.00910464752 Delta-E= -0.000000381062 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00910464752 IErMin= 4 ErrMin= 7.94D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-01 0.636D-01 0.412D+00 0.494D+00 Coeff: 0.303D-01 0.636D-01 0.412D+00 0.494D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=6.31D-05 DE=-3.81D-07 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 9.20D-01 9.08D-01 5.04D-01 E= -4630.00910485427 Delta-E= -0.000000206752 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00910485427 IErMin= 5 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.286D-01 0.254D+00 0.364D+00 0.360D+00 Coeff: -0.684D-02 0.286D-01 0.254D+00 0.364D+00 0.360D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.86D-05 DE=-2.07D-07 OVMax= 7.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-08 CP: 1.00D+00 9.23D-01 9.05D-01 5.65D-01 5.40D-01 E= -4630.00910489130 Delta-E= -0.000000037029 Rises=F Damp=F DIIS: error= 8.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00910489130 IErMin= 6 ErrMin= 8.39D-07 ErrMax= 8.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-02 0.142D-01 0.137D+00 0.204D+00 0.241D+00 0.411D+00 Coeff: -0.671D-02 0.142D-01 0.137D+00 0.204D+00 0.241D+00 0.411D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=4.12D-06 DE=-3.70D-08 OVMax= 1.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 9.23D-01 9.07D-01 5.72D-01 5.68D-01 CP: 7.50D-01 E= -4630.00910489429 Delta-E= -0.000000002992 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00910489429 IErMin= 7 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02 0.644D-02 0.641D-01 0.969D-01 0.124D+00 0.308D+00 Coeff-Com: 0.404D+00 Coeff: -0.369D-02 0.644D-02 0.641D-01 0.969D-01 0.124D+00 0.308D+00 Coeff: 0.404D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.60D-06 DE=-2.99D-09 OVMax= 7.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 9.23D-01 9.07D-01 5.67D-01 5.64D-01 CP: 7.97D-01 6.87D-01 E= -4630.00910489510 Delta-E= -0.000000000806 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00910489510 IErMin= 8 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.255D-02 0.261D-01 0.398D-01 0.540D-01 0.163D+00 Coeff-Com: 0.295D+00 0.421D+00 Coeff: -0.168D-02 0.255D-02 0.261D-01 0.398D-01 0.540D-01 0.163D+00 Coeff: 0.295D+00 0.421D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=7.36D-07 DE=-8.06D-10 OVMax= 2.93D-06 SCF Done: E(RB97D) = -4630.00910490 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0026 KE= 4.617928577315D+03 PE=-2.974755549823D+04 EE= 1.109215903703D+04 Leave Link 502 at Fri Feb 5 11:52:17 2016, MaxMem= 2147483648 cpu: 6772.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 11:52:20 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 11:52:20 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 11:54:56 2016, MaxMem= 2147483648 cpu: 1245.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.30532414D-02 1.17032722D-01 3.63564447D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000060218 0.000025383 -0.000087750 2 15 0.000047320 -0.000041184 -0.000223437 3 6 0.000017435 -0.000002716 -0.000025361 4 6 -0.000104703 -0.000104597 -0.000007067 5 6 0.000043440 -0.000007201 0.000007007 6 1 0.000002721 0.000015846 0.000031954 7 6 -0.000012347 -0.000013270 0.000037268 8 6 -0.000021829 -0.000000850 0.000021454 9 1 0.000054862 -0.000033734 0.000043491 10 6 -0.000019589 -0.000094748 -0.000061698 11 6 -0.000037118 0.000037837 0.000054431 12 1 0.000036089 -0.000020597 -0.000021985 13 6 -0.000011522 0.000015314 -0.000050874 14 1 -0.000022887 0.000032038 -0.000034725 15 1 0.000015375 0.000014381 -0.000004904 16 1 -0.000017909 0.000022771 0.000035062 17 6 0.000074304 -0.000042120 -0.000128779 18 1 -0.000016984 0.000012232 0.000018954 19 1 -0.000004618 -0.000000365 0.000001090 20 1 0.000084406 -0.000043553 0.000068490 21 6 0.000031545 0.000060623 0.000018885 22 1 0.000015673 -0.000014301 -0.000016936 23 6 -0.000015398 0.000014073 -0.000011747 24 1 0.000017166 -0.000006819 0.000016219 25 1 0.000020664 -0.000024057 -0.000036163 26 1 -0.000085616 0.000043118 0.000022874 27 6 0.000013042 0.000034379 -0.000000869 28 1 0.000003396 0.000005181 0.000027027 29 1 0.000027171 -0.000032703 0.000004056 30 1 -0.000004475 -0.000028718 0.000002347 31 6 -0.000065693 0.000124803 0.000035272 32 6 0.000092228 -0.000048164 -0.000087108 33 6 -0.000049406 -0.000093013 0.000006727 34 1 -0.000001241 -0.000014134 -0.000009122 35 6 0.000032411 -0.000010211 -0.000025045 36 6 0.000013764 0.000066521 -0.000006278 37 1 -0.000030788 -0.000007365 0.000018810 38 6 -0.000065201 -0.000012061 0.000030993 39 6 -0.000067584 0.000027172 -0.000011869 40 1 0.000027717 0.000062114 0.000006150 41 6 0.000055146 -0.000035841 -0.000004111 42 1 0.000000283 0.000002293 -0.000022777 43 1 0.000000635 0.000011667 -0.000005992 44 1 -0.000007049 -0.000016629 0.000016862 45 6 0.000019702 0.000000228 0.000035556 46 1 0.000003120 -0.000013409 -0.000007305 47 1 0.000018931 -0.000000432 -0.000007397 48 1 -0.000015527 0.000035712 0.000031282 49 6 0.000008920 -0.000108971 0.000038539 50 1 0.000017012 0.000031608 0.000053074 51 6 -0.000011821 0.000009057 -0.000007196 52 1 0.000020968 0.000009206 -0.000015996 53 1 -0.000031268 0.000021022 -0.000025141 54 1 0.000013549 -0.000018178 0.000016900 55 6 0.000088802 -0.000005912 -0.000060506 56 1 -0.000049986 -0.000028633 0.000044034 57 1 -0.000000488 0.000023373 -0.000018021 58 1 -0.000011874 0.000020871 -0.000018950 59 6 0.000054291 -0.000011225 0.000070560 60 6 -0.000045866 -0.000065250 0.000066962 61 6 -0.000025854 0.000004926 0.000014829 62 1 0.000018330 -0.000003005 0.000030006 63 6 0.000069465 -0.000022110 0.000012038 64 6 -0.000019313 0.000042925 -0.000050137 65 1 -0.000047597 0.000016876 -0.000043265 66 6 -0.000024539 -0.000031596 -0.000016669 67 6 -0.000014081 0.000011749 0.000004331 68 1 -0.000026411 -0.000014975 0.000000551 69 6 -0.000000510 0.000004148 0.000001055 70 1 -0.000027906 -0.000004711 -0.000062074 71 1 0.000006223 -0.000019353 0.000011818 72 1 0.000005811 0.000009646 0.000008995 73 6 -0.000026438 0.000001089 -0.000056184 74 1 0.000029721 0.000021386 0.000009173 75 1 0.000003901 -0.000023146 -0.000004477 76 1 -0.000012057 0.000019269 0.000015994 77 6 0.000006728 0.000073554 0.000332986 78 1 0.000069907 -0.000042260 -0.000096286 79 6 -0.000000227 -0.000004747 -0.000148966 80 1 -0.000001863 0.000019541 0.000007018 81 1 -0.000081476 0.000091915 -0.000032608 82 1 0.000033265 0.000046231 0.000011153 83 6 -0.000070253 0.000007180 -0.000043014 84 1 0.000053172 0.000049285 0.000048736 85 1 -0.000059827 -0.000010205 -0.000011243 86 1 0.000000801 0.000015592 -0.000051451 87 6 0.000013462 0.000102416 0.000084202 88 6 -0.000028689 0.000040405 0.000047656 89 6 -0.000049267 -0.000026929 -0.000021934 90 1 0.000028085 -0.000039072 0.000018686 91 6 -0.000012070 -0.000039859 0.000012917 92 6 0.000040019 0.000039308 -0.000003217 93 1 0.000025237 -0.000025326 -0.000014427 94 6 -0.000034553 0.000023240 -0.000044471 95 6 0.000057657 0.000021119 0.000064704 96 1 -0.000006136 -0.000007691 0.000013778 97 6 -0.000016902 0.000051700 0.000063549 98 1 -0.000027175 0.000009342 -0.000047053 99 1 -0.000043761 0.000013572 0.000035576 100 1 0.000030772 -0.000038480 -0.000014025 101 6 -0.000043700 0.000005272 -0.000036080 102 1 0.000006085 -0.000021675 0.000036360 103 1 -0.000013801 -0.000008623 0.000016118 104 1 0.000007567 0.000008419 -0.000014759 105 6 0.000027561 -0.000057406 -0.000067613 106 1 0.000011722 0.000054796 0.000010868 107 6 -0.000005662 -0.000018914 -0.000003946 108 1 0.000042032 -0.000003108 -0.000000426 109 1 0.000003819 0.000020434 -0.000004533 110 1 -0.000004699 -0.000037784 -0.000011064 111 6 -0.000027387 0.000071207 0.000092072 112 1 -0.000005257 0.000015588 -0.000052861 113 1 -0.000001690 0.000014777 -0.000024119 114 1 -0.000041026 0.000000518 0.000037576 115 32 -0.000018754 -0.000198464 0.000072823 116 1 0.000016604 -0.000023314 -0.000008571 117 1 -0.000001636 0.000021156 0.000023000 118 1 -0.000013467 -0.000027662 0.000005668 119 1 0.000022523 0.000023966 0.000004014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332986 RMS 0.000044882 Leave Link 716 at Fri Feb 5 11:54:56 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000785117 RMS 0.000084891 Search for a local minimum. Step number 27 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84891D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 DE= 4.27D-07 DEPred=-6.42D-06 R=-6.66D-02 Trust test=-6.66D-02 RLast= 3.27D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00203 0.00225 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00234 Eigenvalues --- 0.00235 0.00239 0.00252 0.00255 0.00314 Eigenvalues --- 0.00314 0.00340 0.00375 0.00422 0.00504 Eigenvalues --- 0.00513 0.00581 0.00741 0.00927 0.01046 Eigenvalues --- 0.01139 0.01188 0.01220 0.01289 0.01304 Eigenvalues --- 0.01346 0.01353 0.01399 0.01516 0.01640 Eigenvalues --- 0.01672 0.01922 0.01948 0.01996 0.02069 Eigenvalues --- 0.02109 0.02118 0.02127 0.02130 0.02141 Eigenvalues --- 0.02142 0.02145 0.02169 0.02171 0.02174 Eigenvalues --- 0.02179 0.02189 0.02205 0.02209 0.02214 Eigenvalues --- 0.02224 0.02323 0.02627 0.02967 0.03127 Eigenvalues --- 0.03398 0.03449 0.03607 0.03670 0.03783 Eigenvalues --- 0.03802 0.03942 0.04121 0.04408 0.04697 Eigenvalues --- 0.04808 0.04840 0.04878 0.04900 0.04911 Eigenvalues --- 0.04989 0.05019 0.05115 0.05171 0.05240 Eigenvalues --- 0.05316 0.05362 0.05376 0.05387 0.05391 Eigenvalues --- 0.05399 0.05402 0.05423 0.05428 0.05433 Eigenvalues --- 0.05441 0.05447 0.05448 0.05459 0.05465 Eigenvalues --- 0.05498 0.05517 0.05536 0.05552 0.05559 Eigenvalues --- 0.05562 0.05575 0.05587 0.05593 0.05600 Eigenvalues --- 0.05603 0.05610 0.05612 0.05626 0.05644 Eigenvalues --- 0.05651 0.05669 0.05691 0.05695 0.05727 Eigenvalues --- 0.05780 0.05909 0.06451 0.06938 0.07247 Eigenvalues --- 0.08512 0.09291 0.10218 0.12565 0.13439 Eigenvalues --- 0.14331 0.15521 0.15717 0.15924 0.15981 Eigenvalues --- 0.15984 0.15985 0.15994 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16012 0.16022 0.16041 0.16042 0.16044 Eigenvalues --- 0.16064 0.16099 0.16116 0.16135 0.16339 Eigenvalues --- 0.16398 0.16555 0.16705 0.16840 0.16913 Eigenvalues --- 0.17119 0.17491 0.17986 0.18054 0.18271 Eigenvalues --- 0.18321 0.18454 0.18615 0.18871 0.19415 Eigenvalues --- 0.19842 0.20135 0.21197 0.21700 0.21951 Eigenvalues --- 0.22084 0.22108 0.22155 0.22225 0.22368 Eigenvalues --- 0.23316 0.23364 0.23455 0.23461 0.24323 Eigenvalues --- 0.24404 0.24558 0.24704 0.24764 0.24801 Eigenvalues --- 0.24853 0.24937 0.25141 0.27356 0.27907 Eigenvalues --- 0.28051 0.28109 0.28181 0.28201 0.28231 Eigenvalues --- 0.28245 0.28321 0.28348 0.28399 0.28415 Eigenvalues --- 0.28514 0.28552 0.28592 0.28629 0.28992 Eigenvalues --- 0.29163 0.29244 0.29407 0.29469 0.29588 Eigenvalues --- 0.29907 0.30356 0.30633 0.31032 0.31371 Eigenvalues --- 0.31816 0.32554 0.33197 0.33699 0.33783 Eigenvalues --- 0.33809 0.33824 0.33826 0.33841 0.33849 Eigenvalues --- 0.33857 0.33864 0.33869 0.33870 0.33874 Eigenvalues --- 0.33878 0.33884 0.33893 0.33897 0.33904 Eigenvalues --- 0.33906 0.33922 0.33926 0.33939 0.33942 Eigenvalues --- 0.33949 0.33957 0.33976 0.33979 0.33983 Eigenvalues --- 0.33987 0.33997 0.34001 0.34011 0.34026 Eigenvalues --- 0.34050 0.34054 0.34070 0.34106 0.34137 Eigenvalues --- 0.34181 0.34189 0.34220 0.34234 0.34287 Eigenvalues --- 0.34314 0.34329 0.34352 0.34394 0.34433 Eigenvalues --- 0.34562 0.34660 0.34725 0.34812 0.34875 Eigenvalues --- 0.34986 0.34992 0.35006 0.35026 0.35047 Eigenvalues --- 0.35091 0.35108 0.35119 0.35214 0.35309 Eigenvalues --- 0.35327 0.35455 0.35714 0.36415 0.37048 Eigenvalues --- 0.37870 0.39434 0.40028 0.40509 0.40963 Eigenvalues --- 0.41720 0.42861 0.42992 0.43183 0.43932 Eigenvalues --- 0.44493 0.45153 0.45382 0.45479 0.45530 Eigenvalues --- 0.45556 0.45591 0.45707 0.46423 0.46816 Eigenvalues --- 0.47006 0.47058 0.47122 0.49655 0.57890 Eigenvalues --- 0.60704 0.72995 0.90613 1.13177 1.32926 Eigenvalues --- 3.51182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.12713152D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.79D-05 SmlDif= 1.00D-05 RMS Error= 0.1417148129D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.44833 0.42190 0.07910 0.05024 0.00043 Iteration 1 RMS(Cart)= 0.00345511 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 2.11D-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 3.51796 -0.00006 0.00017 -0.00021 -0.00004 3.51792 R2 3.51636 0.00000 -0.00009 0.00002 -0.00007 3.51628 R3 4.54901 -0.00013 0.00031 -0.00057 -0.00026 4.54875 R4 3.52332 0.00008 0.00006 -0.00001 0.00005 3.52337 R5 3.57669 -0.00019 0.00013 -0.00030 -0.00017 3.57652 R6 4.64448 -0.00010 -0.00008 -0.00014 -0.00021 4.64427 R7 2.70671 -0.00006 0.00001 -0.00005 -0.00004 2.70667 R8 2.68568 0.00004 0.00002 0.00005 0.00007 2.68575 R9 2.64342 0.00010 0.00000 0.00002 0.00003 2.64344 R10 2.90413 0.00006 0.00001 0.00002 0.00003 2.90416 R11 2.05389 0.00001 -0.00004 0.00005 0.00001 2.05390 R12 2.63424 0.00007 -0.00002 0.00003 0.00001 2.63425 R13 2.62363 -0.00001 -0.00002 0.00001 -0.00001 2.62362 R14 2.05785 0.00003 -0.00003 0.00006 0.00003 2.05788 R15 2.05557 0.00005 -0.00001 0.00003 0.00003 2.05560 R16 2.65459 -0.00001 -0.00008 0.00011 0.00004 2.65463 R17 2.88690 -0.00002 -0.00002 -0.00005 -0.00007 2.88683 R18 2.07423 0.00005 0.00002 0.00000 0.00002 2.07426 R19 2.91729 0.00004 0.00002 0.00001 0.00002 2.91732 R20 2.91588 -0.00006 -0.00012 0.00015 0.00004 2.91591 R21 2.06835 -0.00002 -0.00003 0.00004 0.00001 2.06836 R22 2.07707 0.00001 -0.00001 0.00002 0.00001 2.07708 R23 2.07637 0.00004 -0.00001 0.00003 0.00002 2.07639 R24 2.07514 0.00003 -0.00004 0.00007 0.00003 2.07517 R25 2.07473 0.00000 0.00000 -0.00001 -0.00001 2.07473 R26 2.07141 0.00009 -0.00001 0.00007 0.00006 2.07147 R27 2.06982 0.00003 -0.00005 0.00008 0.00003 2.06985 R28 2.91965 -0.00004 0.00004 -0.00010 -0.00006 2.91959 R29 2.91431 0.00000 -0.00003 0.00004 0.00001 2.91432 R30 2.06922 0.00000 -0.00003 0.00004 0.00001 2.06924 R31 2.07203 0.00002 0.00001 -0.00004 -0.00003 2.07200 R32 2.07373 0.00007 -0.00002 0.00007 0.00005 2.07378 R33 2.07713 0.00002 -0.00003 0.00005 0.00003 2.07716 R34 2.07405 0.00004 -0.00002 0.00004 0.00003 2.07407 R35 2.06193 0.00001 -0.00002 0.00001 -0.00001 2.06192 R36 2.70098 0.00008 -0.00023 0.00033 0.00010 2.70109 R37 2.69360 0.00001 -0.00006 0.00001 -0.00005 2.69356 R38 2.64929 0.00010 -0.00005 0.00011 0.00006 2.64936 R39 2.86583 0.00001 0.00009 -0.00012 -0.00003 2.86580 R40 2.05301 0.00001 -0.00004 0.00005 0.00002 2.05303 R41 2.63139 0.00002 -0.00001 0.00004 0.00003 2.63143 R42 2.62695 0.00008 -0.00003 0.00009 0.00005 2.62700 R43 2.05718 0.00003 -0.00002 0.00004 0.00002 2.05720 R44 2.05658 0.00004 -0.00003 0.00005 0.00002 2.05660 R45 2.64897 0.00000 0.00002 -0.00003 0.00000 2.64896 R46 2.88756 -0.00006 0.00005 -0.00009 -0.00003 2.88752 R47 2.11906 0.00006 -0.00007 0.00014 0.00007 2.11913 R48 2.89887 0.00006 -0.00012 0.00023 0.00011 2.89898 R49 2.91954 -0.00005 0.00004 -0.00008 -0.00004 2.91950 R50 2.06495 -0.00002 0.00000 0.00000 0.00000 2.06495 R51 2.06974 0.00001 0.00000 0.00000 0.00000 2.06974 R52 2.07679 0.00001 -0.00001 0.00002 0.00001 2.07680 R53 2.07591 0.00001 -0.00001 0.00001 0.00001 2.07592 R54 2.07426 0.00002 -0.00001 0.00003 0.00001 2.07428 R55 2.07213 0.00003 -0.00003 0.00005 0.00002 2.07216 R56 2.05548 0.00003 0.00004 -0.00003 0.00001 2.05549 R57 2.91569 0.00003 -0.00009 0.00016 0.00007 2.91576 R58 2.91039 -0.00006 0.00010 -0.00018 -0.00007 2.91032 R59 2.07453 0.00002 -0.00001 0.00002 0.00001 2.07454 R60 2.07629 0.00004 -0.00004 0.00008 0.00004 2.07633 R61 2.07568 0.00001 -0.00001 0.00001 0.00001 2.07568 R62 2.07575 0.00006 -0.00005 0.00009 0.00004 2.07579 R63 2.07536 0.00002 0.00001 0.00000 0.00000 2.07536 R64 2.06790 -0.00002 -0.00002 0.00006 0.00004 2.06794 R65 2.68419 -0.00009 0.00000 -0.00002 -0.00002 2.68417 R66 2.69187 0.00028 0.00009 -0.00004 0.00005 2.69191 R67 2.65096 0.00000 -0.00002 0.00002 0.00000 2.65097 R68 2.89068 -0.00006 0.00000 -0.00004 -0.00004 2.89064 R69 2.05771 0.00003 -0.00002 0.00004 0.00002 2.05773 R70 2.62765 0.00001 -0.00010 0.00015 0.00005 2.62770 R71 2.63757 0.00009 -0.00006 0.00012 0.00006 2.63763 R72 2.05735 0.00003 -0.00004 0.00007 0.00003 2.05738 R73 2.05412 0.00004 -0.00004 0.00008 0.00004 2.05415 R74 2.64588 0.00006 -0.00002 0.00006 0.00004 2.64592 R75 2.87808 0.00010 0.00002 0.00000 0.00002 2.87810 R76 2.06430 0.00003 -0.00006 0.00009 0.00003 2.06432 R77 2.90791 0.00001 -0.00007 0.00012 0.00004 2.90795 R78 2.91786 -0.00003 0.00002 -0.00005 -0.00004 2.91783 R79 2.06794 0.00006 -0.00003 0.00007 0.00005 2.06798 R80 2.07613 0.00002 -0.00003 0.00006 0.00003 2.07616 R81 2.07668 0.00001 0.00000 0.00000 0.00000 2.07668 R82 2.07496 0.00004 -0.00003 0.00006 0.00003 2.07499 R83 2.07669 0.00002 0.00001 0.00000 0.00000 2.07670 R84 2.07420 0.00003 -0.00003 0.00005 0.00002 2.07422 R85 2.10778 0.00004 0.00002 0.00000 0.00002 2.10781 R86 2.91379 -0.00008 0.00005 -0.00014 -0.00009 2.91370 R87 2.89902 0.00009 -0.00011 0.00019 0.00008 2.89910 R88 2.07081 -0.00001 0.00002 -0.00004 -0.00002 2.07079 R89 2.06721 0.00010 -0.00008 0.00016 0.00008 2.06730 R90 2.07650 0.00006 -0.00003 0.00006 0.00003 2.07653 R91 2.07512 0.00008 -0.00005 0.00011 0.00006 2.07518 R92 2.07057 0.00006 -0.00006 0.00013 0.00007 2.07064 R93 2.07333 0.00004 -0.00004 0.00008 0.00004 2.07337 R94 2.69548 0.00002 -0.00006 0.00015 0.00009 2.69557 R95 2.70019 0.00001 -0.00007 0.00010 0.00003 2.70021 R96 2.64518 0.00005 -0.00002 0.00006 0.00004 2.64522 R97 2.88456 0.00013 0.00002 0.00001 0.00003 2.88459 R98 2.05687 0.00004 -0.00006 0.00011 0.00004 2.05691 R99 2.62811 0.00008 -0.00006 0.00011 0.00005 2.62816 R100 2.62794 0.00013 -0.00008 0.00013 0.00006 2.62800 R101 2.05791 0.00003 -0.00003 0.00005 0.00003 2.05793 R102 2.05629 0.00003 -0.00007 0.00011 0.00004 2.05633 R103 2.65408 0.00007 0.00003 -0.00004 -0.00001 2.65407 R104 2.89087 0.00006 0.00005 -0.00003 0.00002 2.89088 R105 2.06595 0.00000 0.00001 -0.00001 -0.00001 2.06595 R106 2.90833 0.00002 0.00001 0.00000 0.00001 2.90834 R107 2.91422 -0.00002 0.00005 -0.00008 -0.00003 2.91419 R108 2.07093 0.00005 -0.00001 0.00003 0.00002 2.07095 R109 2.07500 0.00005 -0.00004 0.00007 0.00003 2.07503 R110 2.07685 0.00005 -0.00004 0.00008 0.00004 2.07689 R111 2.07562 0.00002 -0.00004 0.00006 0.00002 2.07564 R112 2.07620 0.00002 -0.00001 0.00002 0.00001 2.07621 R113 2.07293 0.00001 -0.00001 0.00001 0.00000 2.07293 R114 2.06211 0.00004 -0.00004 0.00009 0.00005 2.06216 R115 2.91710 0.00002 -0.00001 0.00002 0.00002 2.91712 R116 2.91574 -0.00005 0.00008 -0.00014 -0.00007 2.91568 R117 2.06562 0.00001 -0.00005 0.00008 0.00003 2.06565 R118 2.07548 0.00002 -0.00002 0.00003 0.00002 2.07549 R119 2.07635 0.00003 -0.00001 0.00003 0.00002 2.07637 R120 2.07536 0.00001 -0.00005 0.00008 0.00003 2.07538 R121 2.07586 0.00003 -0.00002 0.00004 0.00002 2.07588 R122 2.07266 0.00004 -0.00001 0.00003 0.00002 2.07268 A1 1.87606 0.00001 0.00011 0.00006 0.00017 1.87623 A2 1.97767 -0.00025 -0.00021 0.00068 0.00047 1.97814 A3 2.00540 0.00006 -0.00015 0.00028 0.00014 2.00554 A4 1.79390 0.00027 0.00004 -0.00022 -0.00018 1.79372 A5 1.86591 0.00017 -0.00049 0.00109 0.00060 1.86651 A6 1.57468 -0.00008 0.00045 -0.00123 -0.00078 1.57391 A7 2.01368 0.00027 -0.00013 -0.00001 -0.00014 2.01354 A8 2.17982 -0.00026 0.00022 0.00002 0.00024 2.18006 A9 2.08494 -0.00001 -0.00004 -0.00001 -0.00005 2.08489 A10 2.07762 -0.00005 0.00001 0.00002 0.00003 2.07765 A11 2.14756 -0.00001 0.00009 -0.00030 -0.00021 2.14735 A12 2.05786 0.00006 -0.00008 0.00027 0.00019 2.05805 A13 2.08718 0.00001 0.00003 0.00001 0.00004 2.08722 A14 2.11766 0.00005 -0.00002 0.00005 0.00003 2.11768 A15 2.07834 -0.00006 0.00000 -0.00006 -0.00006 2.07828 A16 2.08375 -0.00003 0.00000 -0.00004 -0.00004 2.08371 A17 2.09856 0.00001 0.00001 0.00000 0.00001 2.09856 A18 2.10063 0.00001 -0.00002 0.00004 0.00003 2.10066 A19 2.08235 0.00006 0.00004 -0.00002 0.00002 2.08237 A20 2.12543 -0.00004 0.00001 0.00000 0.00002 2.12545 A21 2.07540 -0.00002 -0.00006 0.00002 -0.00003 2.07537 A22 2.07184 0.00007 -0.00001 0.00002 0.00001 2.07185 A23 2.17539 0.00006 0.00012 0.00014 0.00027 2.17566 A24 2.03577 -0.00013 -0.00013 -0.00017 -0.00030 2.03547 A25 1.88299 -0.00002 0.00003 -0.00017 -0.00013 1.88286 A26 1.94822 0.00014 0.00005 0.00005 0.00009 1.94832 A27 1.98544 -0.00009 -0.00015 0.00028 0.00013 1.98557 A28 1.87159 0.00001 0.00025 -0.00028 -0.00003 1.87156 A29 1.86666 -0.00003 -0.00015 0.00004 -0.00011 1.86654 A30 1.90364 -0.00001 -0.00001 0.00004 0.00003 1.90367 A31 1.93965 0.00007 -0.00004 0.00011 0.00007 1.93972 A32 1.92143 -0.00004 -0.00001 -0.00003 -0.00004 1.92139 A33 1.92180 -0.00004 0.00015 -0.00027 -0.00012 1.92168 A34 1.88847 -0.00002 -0.00005 0.00010 0.00005 1.88852 A35 1.90043 0.00000 -0.00003 0.00006 0.00003 1.90047 A36 1.89103 0.00002 -0.00003 0.00004 0.00001 1.89104 A37 1.94638 0.00002 0.00010 -0.00015 -0.00004 1.94633 A38 1.90365 0.00002 -0.00008 0.00016 0.00008 1.90372 A39 1.95785 -0.00012 -0.00008 0.00002 -0.00007 1.95778 A40 1.87230 0.00000 -0.00005 0.00011 0.00005 1.87235 A41 1.88720 0.00004 0.00013 -0.00020 -0.00007 1.88713 A42 1.89385 0.00004 -0.00002 0.00008 0.00006 1.89391 A43 1.88851 -0.00001 0.00005 0.00011 0.00016 1.88867 A44 1.93426 -0.00007 -0.00018 -0.00009 -0.00028 1.93398 A45 1.96146 0.00011 0.00003 0.00003 0.00006 1.96152 A46 1.88522 0.00005 0.00014 -0.00004 0.00010 1.88532 A47 1.89736 -0.00002 0.00000 0.00013 0.00013 1.89749 A48 1.89525 -0.00007 -0.00003 -0.00013 -0.00016 1.89509 A49 1.94234 0.00005 -0.00008 0.00018 0.00010 1.94243 A50 1.91089 -0.00002 0.00006 -0.00007 -0.00001 1.91088 A51 1.93793 -0.00009 -0.00006 -0.00002 -0.00009 1.93785 A52 1.89519 -0.00001 0.00007 -0.00011 -0.00004 1.89515 A53 1.90183 0.00002 -0.00002 0.00002 0.00000 1.90183 A54 1.87392 0.00006 0.00004 -0.00001 0.00004 1.87395 A55 1.92069 -0.00001 0.00005 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-0.00070 0.00066 -0.00004 0.98410 D303 3.05536 0.00001 -0.00057 0.00060 0.00003 3.05540 D304 0.97463 0.00000 -0.00055 0.00055 0.00000 0.97463 D305 -1.11400 0.00002 -0.00057 0.00064 0.00007 -1.11393 D306 1.03492 -0.00001 -0.00043 0.00040 -0.00003 1.03489 D307 -1.04582 -0.00002 -0.00041 0.00035 -0.00006 -1.04588 D308 -3.13445 0.00000 -0.00043 0.00044 0.00001 -3.13444 Item Value Threshold Converged? Maximum Force 0.000785 0.000015 NO RMS Force 0.000085 0.000010 NO Maximum Displacement 0.021134 0.000060 NO RMS Displacement 0.003456 0.000040 NO Predicted change in Energy=-6.404537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 11:55:01 2016, MaxMem= 2147483648 cpu: 35.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.44D-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 -2.137117 -0.205851 0.953781 2 15 0 1.500271 -0.250363 -0.510632 3 6 0 -2.531590 -1.226426 -0.552333 4 6 0 -3.083202 -2.521686 -0.288636 5 6 0 -3.622890 -3.258453 -1.348208 6 1 0 -4.060397 -4.234483 -1.155201 7 6 0 -3.613755 -2.766042 -2.652294 8 6 0 -3.007941 -1.544806 -2.915184 9 1 0 -2.970678 -1.178212 -3.938648 10 6 0 -2.438877 -0.766168 -1.893781 11 6 0 -3.134210 -3.140147 1.117317 12 1 0 -2.285571 -2.744843 1.690365 13 6 0 -4.420973 -2.738071 1.869531 14 1 0 -4.447562 -1.660208 2.057945 15 1 0 -4.470432 -3.257118 2.837136 16 1 0 -5.305610 -3.018245 1.281109 17 6 0 -3.005078 -4.677748 1.125330 18 1 0 -3.917456 -5.160512 0.750630 19 1 0 -2.855587 -5.019887 2.157789 20 1 0 -2.161335 -5.025210 0.517901 21 6 0 -1.732381 0.517899 -2.324742 22 1 0 -1.217510 0.934663 -1.452428 23 6 0 -0.672644 0.223635 -3.409790 24 1 0 0.079304 -0.485951 -3.049134 25 1 0 -0.167593 1.155622 -3.690042 26 1 0 -1.139439 -0.181501 -4.316572 27 6 0 -2.714738 1.573870 -2.870864 28 1 0 -3.236397 1.181443 -3.755217 29 1 0 -2.161610 2.472251 -3.173492 30 1 0 -3.459885 1.863301 -2.128214 31 6 0 -2.824352 1.499811 0.669584 32 6 0 -2.075916 2.687494 0.938481 33 6 0 -2.628855 3.934693 0.615527 34 1 0 -2.045991 4.834960 0.788977 35 6 0 -3.922815 4.047453 0.113549 36 6 0 -4.695521 2.900058 -0.024024 37 1 0 -5.727923 2.982687 -0.358283 38 6 0 -4.182680 1.625967 0.256415 39 6 0 -0.763192 2.664890 1.697466 40 1 0 -0.153556 1.826870 1.268986 41 6 0 0.126844 3.908910 1.580671 42 1 0 0.263461 4.215539 0.540785 43 1 0 1.112416 3.688308 2.004434 44 1 0 -0.310155 4.745729 2.143305 45 6 0 -1.025610 2.355757 3.188237 46 1 0 -1.595356 3.186435 3.626566 47 1 0 -0.077602 2.251441 3.731613 48 1 0 -1.608265 1.436020 3.318595 49 6 0 -5.167226 0.461134 0.163421 50 1 0 -4.639204 -0.469867 0.357246 51 6 0 -6.241937 0.599810 1.261816 52 1 0 -5.778887 0.658380 2.255455 53 1 0 -6.915652 -0.267867 1.239794 54 1 0 -6.842518 1.507020 1.110937 55 6 0 -5.814237 0.318294 -1.226834 56 1 0 -6.388710 1.215579 -1.494187 57 1 0 -6.502809 -0.537270 -1.226911 58 1 0 -5.053600 0.147533 -1.994803 59 6 0 2.736080 -1.641088 -0.388227 60 6 0 4.014446 -1.476000 -0.984943 61 6 0 4.982706 -2.476201 -0.811718 62 1 0 5.970287 -2.329859 -1.246437 63 6 0 4.702043 -3.645596 -0.113663 64 6 0 3.406617 -3.862630 0.358518 65 1 0 3.168112 -4.809594 0.835977 66 6 0 2.408461 -2.892186 0.208947 67 6 0 4.373278 -0.303292 -1.899196 68 1 0 3.492804 0.334213 -2.007253 69 6 0 5.515158 0.569173 -1.348843 70 1 0 5.240973 1.021531 -0.390849 71 1 0 5.747250 1.375687 -2.057868 72 1 0 6.425728 -0.029262 -1.206046 73 6 0 4.710691 -0.815958 -3.316026 74 1 0 5.615670 -1.437760 -3.307965 75 1 0 4.887611 0.034594 -3.989027 76 1 0 3.886094 -1.417576 -3.719621 77 6 0 0.965619 -3.260476 0.528603 78 1 0 0.462122 -2.359583 0.951692 79 6 0 0.232893 -3.598973 -0.785123 80 1 0 0.313560 -2.775778 -1.503910 81 1 0 -0.829658 -3.791510 -0.609972 82 1 0 0.691188 -4.493125 -1.230026 83 6 0 0.772180 -4.361601 1.579170 84 1 0 1.100130 -5.335671 1.192468 85 1 0 -0.290991 -4.446895 1.830227 86 1 0 1.336879 -4.142393 2.493973 87 6 0 2.483480 1.239611 0.118068 88 6 0 2.432662 2.416360 -0.686539 89 6 0 3.083276 3.580224 -0.260473 90 1 0 3.033022 4.470169 -0.885167 91 6 0 3.796607 3.614316 0.932934 92 6 0 3.870621 2.463501 1.710197 93 1 0 4.448754 2.478524 2.631952 94 6 0 3.233518 1.269749 1.333909 95 6 0 1.734840 2.471177 -2.043049 96 1 0 1.405379 1.456982 -2.284017 97 6 0 0.483517 3.366555 -2.010055 98 1 0 -0.253055 3.000996 -1.285604 99 1 0 0.006121 3.386349 -2.998706 100 1 0 0.749557 4.398423 -1.741050 101 6 0 2.695633 2.915636 -3.164423 102 1 0 3.014942 3.958045 -3.030764 103 1 0 2.191472 2.839290 -4.137611 104 1 0 3.592423 2.284290 -3.185948 105 6 0 3.461641 0.073939 2.260328 106 1 0 2.875219 -0.773959 1.902565 107 6 0 4.940081 -0.369567 2.239401 108 1 0 5.254024 -0.645462 1.229362 109 1 0 5.074149 -1.241810 2.893228 110 1 0 5.590723 0.437436 2.603678 111 6 0 3.024936 0.366908 3.710856 112 1 0 3.641256 1.157104 4.160170 113 1 0 3.140973 -0.539120 4.321082 114 1 0 1.973904 0.677611 3.753324 115 32 0 0.189335 -0.272121 1.568064 116 1 0 4.298242 4.526977 1.251304 117 1 0 -4.058289 -3.345172 -3.460308 118 1 0 -4.334864 5.025568 -0.128547 119 1 0 5.471150 -4.403013 0.028140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760253 0.0494042 0.0413587 Leave Link 202 at Fri Feb 5 11:55:01 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.4763737720 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431490872 Hartrees. Nuclear repulsion after empirical dispersion term = 9407.1332246848 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 11:55:01 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.85D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.78D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5797616697 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 12:01:21 2016, MaxMem= 2147483648 cpu: 3028.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 12:01:22 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000006 -0.000449 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91418432784 Leave Link 401 at Fri Feb 5 12:01:57 2016, MaxMem= 2147483648 cpu: 281.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911627471 DIIS: error= 8.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911627471 IErMin= 1 ErrMin= 8.79D-05 ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=1.04D-03 OVMax= 1.33D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.67D-06 CP: 1.00D+00 E= -4630.00917070602 Delta-E= -0.000054431306 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00917070602 IErMin= 2 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-02 0.992D+00 Coeff: 0.763D-02 0.992D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.28D-04 DE=-5.44D-05 OVMax= 1.24D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00910749204 Delta-E= 0.000063213980 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00910749204 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.28D-04 DE= 6.32D-05 OVMax= 3.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.05D-06 CP: 1.00D+00 E= -4630.00908674391 Delta-E= 0.000020748124 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00910749204 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D+00 0.249D+00 Coeff: 0.751D+00 0.249D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=6.27D-04 DE= 2.07D-05 OVMax= 2.83D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 7.77D-01 E= -4630.00911025775 Delta-E= -0.000023513840 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00911025775 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D+00 0.147D+00 0.553D+00 Coeff: 0.299D+00 0.147D+00 0.553D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.82D-07 MaxDP=7.40D-05 DE=-2.35D-05 OVMax= 2.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 8.02D-01 9.43D-01 E= -4630.00911052589 Delta-E= -0.000000268132 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911052589 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 4.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-01 0.498D-01 0.442D+00 0.480D+00 Coeff: 0.285D-01 0.498D-01 0.442D+00 0.480D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=3.04D-05 DE=-2.68D-07 OVMax= 1.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 8.10D-01 9.64D-01 6.05D-01 E= -4630.00911073071 Delta-E= -0.000000204825 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911073071 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-02 0.230D-01 0.277D+00 0.360D+00 0.348D+00 Coeff: -0.850D-02 0.230D-01 0.277D+00 0.360D+00 0.348D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.18D-05 DE=-2.05D-07 OVMax= 5.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 8.13D-01 9.59D-01 6.13D-01 5.06D-01 E= -4630.00911077453 Delta-E= -0.000000043819 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911077453 IErMin= 6 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.109D-01 0.141D+00 0.188D+00 0.218D+00 0.449D+00 Coeff: -0.677D-02 0.109D-01 0.141D+00 0.188D+00 0.218D+00 0.449D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=4.88D-06 DE=-4.38D-08 OVMax= 1.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 8.13D-01 9.60D-01 6.12D-01 5.33D-01 CP: 7.95D-01 E= -4630.00911077579 Delta-E= -0.000000001262 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00911077579 IErMin= 7 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.414D-02 0.568D-01 0.768D-01 0.980D-01 0.292D+00 Coeff-Com: 0.476D+00 Coeff: -0.322D-02 0.414D-02 0.568D-01 0.768D-01 0.980D-01 0.292D+00 Coeff: 0.476D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.34D-06 DE=-1.26D-09 OVMax= 6.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.69D-09 CP: 1.00D+00 8.13D-01 9.61D-01 6.11D-01 5.32D-01 CP: 8.41D-01 7.64D-01 E= -4630.00911077581 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00911077581 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.130D-02 0.194D-01 0.265D-01 0.380D-01 0.145D+00 Coeff-Com: 0.349D+00 0.422D+00 Coeff: -0.123D-02 0.130D-02 0.194D-01 0.265D-01 0.380D-01 0.145D+00 Coeff: 0.349D+00 0.422D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=6.84D-07 DE=-2.00D-11 OVMax= 2.40D-06 SCF Done: E(RB97D) = -4630.00911078 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0026 KE= 4.617926491446D+03 PE=-2.974690191387D+04 EE= 1.109183308696D+04 Leave Link 502 at Fri Feb 5 12:16:09 2016, MaxMem= 2147483648 cpu: 6767.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 12:16:11 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 12:16:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 12:18:48 2016, MaxMem= 2147483648 cpu: 1245.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.28498253D-02 1.19132175D-01 3.75114645D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000044439 -0.000016773 -0.000048901 2 15 0.000009204 -0.000006095 -0.000115393 3 6 0.000052274 0.000005036 0.000009105 4 6 -0.000020921 -0.000058713 -0.000015989 5 6 0.000020271 -0.000002882 -0.000018223 6 1 -0.000001474 0.000034605 -0.000009123 7 6 -0.000012740 0.000003683 0.000026277 8 6 -0.000021333 0.000004086 0.000004522 9 1 0.000028441 -0.000028483 0.000026898 10 6 0.000019944 -0.000029929 -0.000039260 11 6 0.000002529 0.000053325 0.000034249 12 1 0.000002804 0.000005103 -0.000016761 13 6 0.000023317 0.000007575 -0.000015118 14 1 -0.000016651 0.000012683 -0.000027290 15 1 0.000011739 0.000002608 -0.000003787 16 1 -0.000021046 0.000007932 0.000025603 17 6 0.000025134 -0.000033001 -0.000028228 18 1 -0.000014432 0.000012811 0.000025524 19 1 -0.000003032 0.000000239 0.000000790 20 1 -0.000005688 -0.000001471 -0.000005989 21 6 0.000003395 0.000041335 -0.000005700 22 1 0.000001733 -0.000007324 -0.000026635 23 6 0.000018733 0.000013463 -0.000000356 24 1 0.000011111 -0.000006818 0.000009453 25 1 0.000034286 -0.000042295 -0.000032381 26 1 -0.000060449 0.000026166 0.000009600 27 6 0.000020926 0.000018963 -0.000012051 28 1 0.000002349 -0.000002033 0.000012688 29 1 0.000017837 -0.000024966 0.000003715 30 1 -0.000048501 -0.000035436 -0.000071096 31 6 -0.000032782 0.000105057 0.000054808 32 6 0.000095857 -0.000038380 -0.000069401 33 6 -0.000050896 -0.000071772 0.000006410 34 1 0.000001962 -0.000008112 -0.000010303 35 6 0.000044109 -0.000006789 -0.000017964 36 6 0.000027947 0.000073213 0.000030008 37 1 -0.000030152 0.000003148 0.000023502 38 6 -0.000062045 -0.000005501 0.000063923 39 6 -0.000055477 -0.000004346 -0.000015153 40 1 0.000019976 0.000049393 0.000008153 41 6 0.000019353 -0.000024459 0.000001317 42 1 -0.000001983 0.000006910 -0.000003849 43 1 -0.000010381 0.000010013 -0.000006780 44 1 -0.000003057 -0.000013210 0.000012905 45 6 0.000022939 0.000002563 0.000030266 46 1 0.000003339 -0.000008835 -0.000008988 47 1 0.000014423 -0.000000253 -0.000008163 48 1 -0.000012809 0.000025698 0.000027472 49 6 -0.000009092 -0.000113927 0.000031430 50 1 0.000018420 0.000026417 0.000021845 51 6 -0.000011200 0.000014793 0.000009493 52 1 0.000019203 0.000004017 -0.000015193 53 1 -0.000021810 0.000013034 -0.000016166 54 1 0.000005629 -0.000006856 0.000006318 55 6 0.000074275 -0.000016373 -0.000038693 56 1 -0.000034833 -0.000039481 0.000023399 57 1 -0.000003038 0.000022302 -0.000008482 58 1 -0.000029068 0.000013503 -0.000030474 59 6 0.000036962 0.000017958 0.000093467 60 6 -0.000013727 -0.000071946 0.000018967 61 6 -0.000022643 -0.000003918 -0.000023593 62 1 0.000011492 0.000001610 0.000026060 63 6 0.000058276 -0.000019095 0.000004710 64 6 -0.000008196 0.000034370 -0.000005737 65 1 -0.000048820 0.000009145 -0.000033136 66 6 -0.000031874 -0.000007283 -0.000024318 67 6 0.000010361 0.000031556 0.000013383 68 1 -0.000020406 -0.000015670 0.000022149 69 6 0.000003153 0.000000588 0.000004377 70 1 0.000009230 0.000005025 -0.000008406 71 1 0.000004416 -0.000013958 0.000006779 72 1 0.000007095 0.000016338 0.000012812 73 6 -0.000021807 -0.000012515 -0.000043655 74 1 0.000020474 0.000012507 0.000010258 75 1 0.000007898 -0.000016254 0.000003079 76 1 -0.000007104 0.000012346 0.000011798 77 6 -0.000047315 -0.000046320 0.000217890 78 1 0.000069018 -0.000017479 -0.000033911 79 6 0.000003074 -0.000030919 -0.000120772 80 1 0.000016987 -0.000004801 0.000006215 81 1 -0.000030753 0.000012612 0.000014841 82 1 0.000017540 0.000040502 0.000017042 83 6 -0.000048860 0.000032501 -0.000050283 84 1 0.000043182 0.000043931 0.000034900 85 1 -0.000015035 -0.000003871 -0.000010351 86 1 0.000004018 0.000009511 -0.000034934 87 6 -0.000077628 0.000028837 0.000018637 88 6 -0.000030268 0.000031516 0.000019771 89 6 -0.000021335 -0.000005883 -0.000022310 90 1 0.000026492 -0.000024524 0.000010320 91 6 -0.000004478 -0.000024606 0.000007438 92 6 0.000021387 0.000020736 -0.000019557 93 1 0.000005434 0.000000657 -0.000035874 94 6 -0.000026694 0.000022636 -0.000037763 95 6 0.000055799 0.000041841 0.000041366 96 1 -0.000014684 0.000002025 0.000018115 97 6 -0.000025828 0.000039674 0.000049674 98 1 -0.000026075 -0.000003889 -0.000045806 99 1 -0.000035690 0.000024134 0.000025034 100 1 0.000027390 -0.000024416 -0.000009787 101 6 -0.000035470 0.000015152 -0.000030049 102 1 0.000002872 -0.000014415 0.000028301 103 1 -0.000009253 -0.000009854 0.000014016 104 1 0.000010166 0.000012429 -0.000009786 105 6 -0.000022033 -0.000026911 -0.000060929 106 1 0.000019392 0.000008652 -0.000025004 107 6 -0.000017844 -0.000001240 -0.000027288 108 1 0.000022948 0.000011644 0.000040771 109 1 -0.000001298 0.000010211 0.000000465 110 1 0.000006091 -0.000009074 -0.000001698 111 6 0.000038144 -0.000005840 0.000040792 112 1 0.000027789 -0.000024613 -0.000014738 113 1 -0.000010417 0.000015445 -0.000027773 114 1 0.000005286 0.000003122 -0.000003331 115 32 -0.000051373 -0.000085568 0.000119552 116 1 0.000008333 -0.000017308 -0.000007764 117 1 -0.000001076 0.000013557 0.000013794 118 1 -0.000013246 -0.000020338 0.000000318 119 1 0.000017521 0.000014580 0.000003681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217890 RMS 0.000032407 Leave Link 716 at Fri Feb 5 12:18:48 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000570740 RMS 0.000066211 Search for a local minimum. Step number 28 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66211D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 DE= -5.88D-06 DEPred=-6.40D-06 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4090D-02 5.3819D-02 Trust test= 9.18D-01 RLast= 1.79D-02 DXMaxT set to 5.38D-02 ITU= 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00212 0.00221 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00233 0.00234 Eigenvalues --- 0.00236 0.00238 0.00255 0.00261 0.00312 Eigenvalues --- 0.00315 0.00363 0.00389 0.00432 0.00499 Eigenvalues --- 0.00517 0.00597 0.00890 0.00942 0.01056 Eigenvalues --- 0.01154 0.01194 0.01269 0.01301 0.01312 Eigenvalues --- 0.01358 0.01384 0.01469 0.01643 0.01686 Eigenvalues --- 0.01815 0.01922 0.01995 0.02052 0.02091 Eigenvalues --- 0.02112 0.02122 0.02125 0.02132 0.02141 Eigenvalues --- 0.02148 0.02152 0.02168 0.02173 0.02174 Eigenvalues --- 0.02177 0.02191 0.02207 0.02211 0.02220 Eigenvalues --- 0.02236 0.02422 0.02625 0.03208 0.03370 Eigenvalues --- 0.03423 0.03605 0.03667 0.03682 0.03774 Eigenvalues --- 0.03850 0.04075 0.04216 0.04358 0.04675 Eigenvalues --- 0.04808 0.04845 0.04875 0.04904 0.04951 Eigenvalues --- 0.04990 0.05041 0.05143 0.05243 0.05288 Eigenvalues --- 0.05329 0.05372 0.05377 0.05389 0.05393 Eigenvalues --- 0.05403 0.05414 0.05418 0.05430 0.05440 Eigenvalues --- 0.05442 0.05449 0.05455 0.05463 0.05476 Eigenvalues --- 0.05498 0.05531 0.05535 0.05552 0.05559 Eigenvalues --- 0.05564 0.05574 0.05588 0.05599 0.05602 Eigenvalues --- 0.05604 0.05611 0.05613 0.05627 0.05641 Eigenvalues --- 0.05652 0.05684 0.05696 0.05711 0.05854 Eigenvalues --- 0.05883 0.05977 0.06435 0.07308 0.07503 Eigenvalues --- 0.08690 0.09397 0.10681 0.11542 0.13585 Eigenvalues --- 0.14506 0.15358 0.15697 0.15865 0.15977 Eigenvalues --- 0.15984 0.15985 0.15989 0.15994 0.15996 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16022 0.16034 0.16041 0.16043 0.16067 Eigenvalues --- 0.16090 0.16104 0.16145 0.16165 0.16230 Eigenvalues --- 0.16377 0.16661 0.16773 0.16886 0.16922 Eigenvalues --- 0.17175 0.17546 0.17975 0.18171 0.18304 Eigenvalues --- 0.18373 0.18461 0.18751 0.19151 0.19751 Eigenvalues --- 0.19893 0.20275 0.21423 0.21720 0.22010 Eigenvalues --- 0.22080 0.22156 0.22171 0.22273 0.22634 Eigenvalues --- 0.23343 0.23441 0.23503 0.23558 0.24377 Eigenvalues --- 0.24525 0.24704 0.24742 0.24773 0.24812 Eigenvalues --- 0.25015 0.25321 0.25626 0.27638 0.28016 Eigenvalues --- 0.28101 0.28128 0.28177 0.28215 0.28230 Eigenvalues --- 0.28267 0.28331 0.28349 0.28393 0.28438 Eigenvalues --- 0.28481 0.28569 0.28636 0.28707 0.28994 Eigenvalues --- 0.29109 0.29249 0.29408 0.29448 0.29950 Eigenvalues --- 0.30031 0.30371 0.30742 0.31116 0.31316 Eigenvalues --- 0.31857 0.32643 0.33468 0.33693 0.33762 Eigenvalues --- 0.33792 0.33812 0.33828 0.33841 0.33848 Eigenvalues --- 0.33850 0.33867 0.33868 0.33871 0.33872 Eigenvalues --- 0.33877 0.33883 0.33893 0.33898 0.33906 Eigenvalues --- 0.33914 0.33921 0.33929 0.33939 0.33945 Eigenvalues --- 0.33948 0.33963 0.33976 0.33978 0.33982 Eigenvalues --- 0.33993 0.33996 0.34000 0.34013 0.34042 Eigenvalues --- 0.34053 0.34064 0.34071 0.34096 0.34111 Eigenvalues --- 0.34151 0.34187 0.34232 0.34244 0.34273 Eigenvalues --- 0.34314 0.34325 0.34365 0.34408 0.34436 Eigenvalues --- 0.34576 0.34665 0.34859 0.34861 0.34942 Eigenvalues --- 0.34986 0.34994 0.35005 0.35026 0.35038 Eigenvalues --- 0.35076 0.35110 0.35137 0.35205 0.35268 Eigenvalues --- 0.35327 0.35348 0.36210 0.36409 0.36928 Eigenvalues --- 0.38440 0.39342 0.39999 0.40909 0.41124 Eigenvalues --- 0.42004 0.42987 0.43104 0.43312 0.44065 Eigenvalues --- 0.44909 0.45281 0.45401 0.45418 0.45496 Eigenvalues --- 0.45560 0.45633 0.45835 0.46677 0.46897 Eigenvalues --- 0.46922 0.47073 0.47379 0.48186 0.61066 Eigenvalues --- 0.64142 0.75255 0.91399 1.08405 1.34118 Eigenvalues --- 3.39435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.75632635D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.27D-06 SmlDif= 1.00D-05 RMS Error= 0.1048367130D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.90218 0.09262 0.19091 -0.06823 -0.11748 Iteration 1 RMS(Cart)= 0.00420520 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ITry= 1 IFail=0 DXMaxC= 2.17D-02 DCOld= 1.00D+10 DXMaxT= 5.38D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51792 -0.00012 -0.00013 -0.00023 -0.00036 3.51756 R2 3.51628 0.00003 0.00000 0.00005 0.00005 3.51634 R3 4.54875 -0.00011 -0.00029 -0.00090 -0.00120 4.54755 R4 3.52337 0.00003 -0.00007 0.00009 0.00002 3.52340 R5 3.57652 -0.00009 0.00004 -0.00048 -0.00045 3.57608 R6 4.64427 -0.00008 0.00021 -0.00075 -0.00054 4.64373 R7 2.70667 0.00002 0.00000 0.00007 0.00006 2.70674 R8 2.68575 -0.00015 -0.00002 0.00000 -0.00002 2.68572 R9 2.64344 0.00005 0.00000 0.00005 0.00005 2.64349 R10 2.90416 0.00004 0.00005 0.00005 0.00010 2.90426 R11 2.05390 0.00003 -0.00001 0.00013 0.00012 2.05402 R12 2.63425 0.00009 0.00001 0.00009 0.00010 2.63435 R13 2.62362 0.00004 0.00000 0.00003 0.00003 2.62365 R14 2.05788 0.00002 0.00000 0.00011 0.00011 2.05799 R15 2.05560 0.00004 0.00000 0.00009 0.00009 2.05569 R16 2.65463 -0.00001 0.00000 0.00015 0.00015 2.65478 R17 2.88683 -0.00001 0.00000 -0.00015 -0.00014 2.88669 R18 2.07426 0.00001 -0.00001 0.00003 0.00002 2.07428 R19 2.91732 0.00000 0.00002 0.00004 0.00005 2.91737 R20 2.91591 -0.00002 0.00005 0.00010 0.00015 2.91606 R21 2.06836 -0.00001 0.00000 0.00004 0.00004 2.06840 R22 2.07708 0.00000 0.00000 0.00003 0.00003 2.07711 R23 2.07639 0.00003 -0.00002 0.00010 0.00008 2.07648 R24 2.07517 0.00003 0.00000 0.00013 0.00013 2.07530 R25 2.07473 0.00000 0.00000 -0.00001 -0.00001 2.07471 R26 2.07147 -0.00001 0.00001 0.00007 0.00008 2.07155 R27 2.06985 0.00002 0.00000 0.00013 0.00013 2.06998 R28 2.91959 -0.00001 -0.00003 -0.00011 -0.00014 2.91944 R29 2.91432 0.00001 0.00000 0.00007 0.00007 2.91439 R30 2.06924 0.00000 0.00000 0.00005 0.00005 2.06929 R31 2.07200 0.00004 0.00000 -0.00003 -0.00002 2.07198 R32 2.07378 0.00004 0.00000 0.00015 0.00015 2.07394 R33 2.07716 0.00001 0.00000 0.00008 0.00008 2.07724 R34 2.07407 0.00003 0.00000 0.00010 0.00010 2.07418 R35 2.06192 0.00009 0.00001 0.00011 0.00012 2.06204 R36 2.70109 0.00008 0.00005 0.00045 0.00050 2.70159 R37 2.69356 0.00007 0.00003 0.00008 0.00011 2.69367 R38 2.64936 0.00007 -0.00002 0.00025 0.00023 2.64958 R39 2.86580 -0.00002 -0.00004 -0.00011 -0.00015 2.86565 R40 2.05303 0.00001 0.00000 0.00006 0.00006 2.05309 R41 2.63143 -0.00001 0.00000 0.00005 0.00005 2.63147 R42 2.62700 0.00005 -0.00002 0.00017 0.00015 2.62715 R43 2.05720 0.00002 -0.00001 0.00009 0.00009 2.05729 R44 2.05660 0.00004 0.00000 0.00011 0.00010 2.05670 R45 2.64896 -0.00003 0.00001 -0.00004 -0.00003 2.64894 R46 2.88752 -0.00007 0.00001 -0.00018 -0.00018 2.88734 R47 2.11913 0.00005 -0.00004 0.00026 0.00022 2.11935 R48 2.89898 0.00002 0.00001 0.00030 0.00032 2.89930 R49 2.91950 -0.00004 0.00000 -0.00018 -0.00018 2.91932 R50 2.06495 -0.00001 0.00001 -0.00002 -0.00001 2.06494 R51 2.06974 0.00000 0.00000 0.00000 0.00001 2.06975 R52 2.07680 0.00000 0.00000 0.00003 0.00003 2.07683 R53 2.07592 0.00001 0.00000 0.00003 0.00003 2.07595 R54 2.07428 0.00002 0.00000 0.00006 0.00006 2.07434 R55 2.07216 0.00003 0.00000 0.00010 0.00010 2.07226 R56 2.05549 0.00003 -0.00005 0.00004 -0.00001 2.05549 R57 2.91576 0.00001 0.00001 0.00020 0.00021 2.91597 R58 2.91032 -0.00005 0.00001 -0.00027 -0.00027 2.91006 R59 2.07454 0.00002 -0.00001 0.00006 0.00005 2.07459 R60 2.07633 0.00002 0.00000 0.00013 0.00013 2.07646 R61 2.07568 0.00000 0.00000 0.00003 0.00003 2.07572 R62 2.07579 0.00006 -0.00001 0.00018 0.00018 2.07597 R63 2.07536 0.00002 -0.00001 0.00003 0.00002 2.07539 R64 2.06794 -0.00004 0.00000 0.00003 0.00003 2.06797 R65 2.68417 0.00002 0.00002 0.00002 0.00004 2.68421 R66 2.69191 0.00004 -0.00004 -0.00005 -0.00010 2.69182 R67 2.65097 0.00003 0.00000 0.00008 0.00007 2.65104 R68 2.89064 0.00000 0.00005 -0.00007 -0.00003 2.89061 R69 2.05773 0.00002 -0.00001 0.00009 0.00008 2.05781 R70 2.62770 0.00003 0.00003 0.00022 0.00025 2.62794 R71 2.63763 0.00007 -0.00002 0.00023 0.00021 2.63784 R72 2.05738 0.00002 0.00000 0.00012 0.00012 2.05750 R73 2.05415 0.00003 0.00001 0.00016 0.00017 2.05432 R74 2.64592 0.00001 -0.00001 0.00005 0.00004 2.64596 R75 2.87810 -0.00001 -0.00006 -0.00010 -0.00015 2.87795 R76 2.06432 0.00003 0.00001 0.00014 0.00015 2.06447 R77 2.90795 0.00001 0.00001 0.00015 0.00016 2.90811 R78 2.91783 -0.00002 0.00001 -0.00010 -0.00009 2.91774 R79 2.06798 0.00000 -0.00001 0.00010 0.00009 2.06807 R80 2.07616 0.00002 0.00000 0.00009 0.00009 2.07625 R81 2.07668 0.00001 0.00000 0.00002 0.00002 2.07670 R82 2.07499 0.00002 -0.00001 0.00011 0.00010 2.07509 R83 2.07670 0.00002 -0.00001 0.00003 0.00002 2.07672 R84 2.07422 0.00002 0.00000 0.00009 0.00009 2.07431 R85 2.10781 0.00000 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D285 3.06960 -0.00001 0.00025 -0.00095 -0.00069 3.06891 D286 0.98428 -0.00001 0.00021 -0.00091 -0.00069 0.98358 D287 -1.10927 0.00000 0.00021 -0.00086 -0.00066 -1.10992 D288 1.02971 0.00001 0.00017 -0.00124 -0.00106 1.02865 D289 -1.05561 0.00002 0.00013 -0.00120 -0.00106 -1.05668 D290 3.13403 0.00002 0.00013 -0.00115 -0.00102 3.13300 D291 -1.02923 -0.00001 -0.00030 0.00139 0.00109 -1.02814 D292 -3.11938 -0.00001 -0.00032 0.00115 0.00083 -3.11855 D293 1.08057 -0.00001 -0.00030 0.00120 0.00090 1.08147 D294 1.04561 0.00000 -0.00024 0.00140 0.00117 1.04678 D295 -1.04453 0.00000 -0.00026 0.00116 0.00090 -1.04363 D296 -3.12777 0.00000 -0.00024 0.00122 0.00098 -3.12679 D297 3.07713 0.00001 -0.00023 0.00146 0.00123 3.07836 D298 0.98698 0.00001 -0.00026 0.00122 0.00096 0.98795 D299 -1.09625 0.00001 -0.00024 0.00127 0.00104 -1.09522 D300 -1.12976 0.00001 0.00018 0.00039 0.00057 -1.12919 D301 3.07266 0.00001 0.00022 0.00029 0.00051 3.07317 D302 0.98410 0.00001 0.00020 0.00042 0.00062 0.98472 D303 3.05540 -0.00001 0.00018 0.00014 0.00031 3.05571 D304 0.97463 -0.00002 0.00021 0.00004 0.00025 0.97488 D305 -1.11393 -0.00002 0.00020 0.00017 0.00036 -1.11357 D306 1.03489 0.00000 0.00013 0.00003 0.00016 1.03505 D307 -1.04588 0.00000 0.00017 -0.00007 0.00010 -1.04578 D308 -3.13444 0.00000 0.00015 0.00006 0.00021 -3.13422 Item Value Threshold Converged? Maximum Force 0.000571 0.000015 NO RMS Force 0.000066 0.000010 NO Maximum Displacement 0.021699 0.000060 NO RMS Displacement 0.004205 0.000040 NO Predicted change in Energy=-3.441374D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 12:18:52 2016, MaxMem= 2147483648 cpu: 33.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.07D-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 -2.136257 -0.206479 0.953634 2 15 0 1.500869 -0.251609 -0.509770 3 6 0 -2.530332 -1.227983 -0.551717 4 6 0 -3.082721 -2.522941 -0.287983 5 6 0 -3.621723 -3.259876 -1.347823 6 1 0 -4.059450 -4.235891 -1.154880 7 6 0 -3.611841 -2.767780 -2.652081 8 6 0 -3.005756 -1.546638 -2.914865 9 1 0 -2.967013 -1.180588 -3.938519 10 6 0 -2.436945 -0.768012 -1.893202 11 6 0 -3.135426 -3.140767 1.118247 12 1 0 -2.288241 -2.744033 1.692482 13 6 0 -4.423763 -2.739812 1.868422 14 1 0 -4.452019 -1.661943 2.056668 15 1 0 -4.474139 -3.258891 2.835982 16 1 0 -5.307022 -3.021241 1.278452 17 6 0 -3.004593 -4.678295 1.127695 18 1 0 -3.915783 -5.162169 0.751339 19 1 0 -2.856755 -5.019656 2.160644 20 1 0 -2.159430 -5.025401 0.521966 21 6 0 -1.728126 0.514631 -2.324327 22 1 0 -1.211030 0.929790 -1.452475 23 6 0 -0.670786 0.218095 -3.410986 24 1 0 0.080074 -0.493487 -3.051924 25 1 0 -0.163812 1.148925 -3.691558 26 1 0 -1.140186 -0.185509 -4.317203 27 6 0 -2.708572 1.573305 -2.868752 28 1 0 -3.232314 1.182494 -3.752643 29 1 0 -2.153453 2.470391 -3.171770 30 1 0 -3.452027 1.864550 -2.125023 31 6 0 -2.825228 1.498366 0.668559 32 6 0 -2.078117 2.686865 0.938939 33 6 0 -2.631611 3.933774 0.615293 34 1 0 -2.049953 4.834597 0.790114 35 6 0 -3.924632 4.045421 0.110583 36 6 0 -4.696054 2.897302 -0.028936 37 1 0 -5.727958 2.979187 -0.365080 38 6 0 -4.182906 1.623632 0.252782 39 6 0 -0.766351 2.664993 1.699443 40 1 0 -0.155189 1.827962 1.270899 41 6 0 0.122741 3.910131 1.585217 42 1 0 0.261144 4.217435 0.545770 43 1 0 1.107683 3.690281 2.010841 44 1 0 -0.316388 4.746267 2.147234 45 6 0 -1.030086 2.353580 3.189407 46 1 0 -1.600933 3.183215 3.628323 47 1 0 -0.082481 2.249182 3.733533 48 1 0 -1.612103 1.433072 3.317609 49 6 0 -5.166878 0.458444 0.159716 50 1 0 -4.638263 -0.472410 0.352601 51 6 0 -6.240925 0.596367 1.259012 52 1 0 -5.777009 0.654132 2.252323 53 1 0 -6.915080 -0.271057 1.237112 54 1 0 -6.841121 1.504005 1.109048 55 6 0 -5.814415 0.315311 -1.230108 56 1 0 -6.390200 1.211840 -1.497559 57 1 0 -6.501928 -0.541119 -1.229571 58 1 0 -5.053948 0.145120 -1.998394 59 6 0 2.738758 -1.640544 -0.387870 60 6 0 4.015745 -1.474122 -0.987210 61 6 0 4.985352 -2.473362 -0.815669 62 1 0 5.971864 -2.326199 -1.252641 63 6 0 4.707504 -3.642715 -0.116161 64 6 0 3.413290 -3.860900 0.359130 65 1 0 3.176702 -4.807682 0.838103 66 6 0 2.413759 -2.891698 0.210493 67 6 0 4.371641 -0.301093 -1.902176 68 1 0 3.489950 0.335068 -2.009031 69 6 0 5.513153 0.572836 -1.353148 70 1 0 5.240050 1.023904 -0.394184 71 1 0 5.742881 1.380268 -2.061969 72 1 0 6.424809 -0.024458 -1.212441 73 6 0 4.708104 -0.813214 -3.319377 74 1 0 5.614719 -1.432738 -3.312846 75 1 0 4.881864 0.037876 -3.992537 76 1 0 3.884384 -1.416914 -3.721778 77 6 0 0.972129 -3.260722 0.534349 78 1 0 0.471308 -2.360250 0.961453 79 6 0 0.234301 -3.597424 -0.776812 80 1 0 0.310869 -2.773013 -1.494628 81 1 0 -0.827333 -3.791748 -0.597433 82 1 0 0.691748 -4.490408 -1.225113 83 6 0 0.781589 -4.363764 1.583704 84 1 0 1.108047 -5.337358 1.194208 85 1 0 -0.281055 -4.448872 1.837538 86 1 0 1.348865 -4.146701 2.497509 87 6 0 2.481282 1.240078 0.118527 88 6 0 2.428289 2.416528 -0.686485 89 6 0 3.076270 3.581945 -0.260438 90 1 0 3.024897 4.471549 -0.885686 91 6 0 3.788737 3.617963 0.933531 92 6 0 3.864845 2.467472 1.711280 93 1 0 4.442397 2.484049 2.633484 94 6 0 3.230562 1.272219 1.334973 95 6 0 1.730964 2.469619 -2.043390 96 1 0 1.403439 1.454754 -2.284192 97 6 0 0.478161 3.363000 -2.010761 98 1 0 -0.257236 2.997083 -1.285209 99 1 0 -0.000062 3.381168 -2.999117 100 1 0 0.742838 4.395614 -1.742967 101 6 0 2.691317 2.915762 -3.164391 102 1 0 3.008142 3.959051 -3.031292 103 1 0 2.187827 2.837606 -4.137810 104 1 0 3.589575 2.286452 -3.184900 105 6 0 3.461851 0.076991 2.261397 106 1 0 2.874433 -0.771354 1.906196 107 6 0 4.940435 -0.365886 2.235579 108 1 0 5.251492 -0.641190 1.224394 109 1 0 5.077149 -1.238266 2.888723 110 1 0 5.591645 0.441495 2.598088 111 6 0 3.030047 0.370738 3.713134 112 1 0 3.647324 1.161664 4.160031 113 1 0 3.148722 -0.534861 4.323568 114 1 0 1.978928 0.680767 3.758736 115 32 0 0.189508 -0.269670 1.568358 116 1 0 4.288387 4.531796 1.251832 117 1 0 -4.055647 -3.347303 -3.460289 118 1 0 -4.337007 5.023256 -0.132297 119 1 0 5.477740 -4.399324 0.024294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760140 0.0494038 0.0413649 Leave Link 202 at Fri Feb 5 12:18:52 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.4783467381 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431181764 Hartrees. Nuclear repulsion after empirical dispersion term = 9407.1352285616 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 12:18:53 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.78D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5799188413 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 12:25:12 2016, MaxMem= 2147483648 cpu: 3022.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 12:25:13 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000007 -0.000355 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= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 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= -4630.91380841998 Leave Link 401 at Fri Feb 5 12:25:48 2016, MaxMem= 2147483648 cpu: 280.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00910289437 DIIS: error= 9.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00910289437 IErMin= 1 ErrMin= 9.44D-05 ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-05 BMatP= 4.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=7.55D-04 OVMax= 1.67D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 E= -4630.00917227990 Delta-E= -0.000069385525 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00917227990 IErMin= 2 ErrMin= 8.42D-06 ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 4.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-02 0.990D+00 Coeff: 0.984D-02 0.990D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=4.48D-04 DE=-6.94D-05 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4630.00910684448 Delta-E= 0.000065435417 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00910684448 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=4.48D-04 DE= 6.54D-05 OVMax= 3.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.59D-06 CP: 1.00D+00 E= -4630.00908512727 Delta-E= 0.000021717207 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4630.00910684448 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D+00 0.267D+00 Coeff: 0.733D+00 0.267D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=1.03D-03 DE= 2.17D-05 OVMax= 2.92D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 7.32D-01 E= -4630.00911031944 Delta-E= -0.000025192167 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00911031944 IErMin= 3 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D+00 0.163D+00 0.493D+00 Coeff: 0.344D+00 0.163D+00 0.493D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=1.13D-04 DE=-2.52D-05 OVMax= 3.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 7.47D-01 9.48D-01 E= -4630.00911064198 Delta-E= -0.000000322536 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911064198 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-01 0.498D-01 0.421D+00 0.482D+00 Coeff: 0.470D-01 0.498D-01 0.421D+00 0.482D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=6.28D-05 DE=-3.23D-07 OVMax= 2.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 7.59D-01 9.66D-01 6.05D-01 E= -4630.00911089815 Delta-E= -0.000000256170 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911089815 IErMin= 5 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-02 0.187D-01 0.262D+00 0.368D+00 0.357D+00 Coeff: -0.636D-02 0.187D-01 0.262D+00 0.368D+00 0.357D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.25D-05 DE=-2.56D-07 OVMax= 7.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.07D-08 CP: 1.00D+00 7.61D-01 9.66D-01 6.30D-01 4.73D-01 E= -4630.00911095780 Delta-E= -0.000000059656 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911095780 IErMin= 6 ErrMin= 9.45D-07 ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-02 0.990D-02 0.157D+00 0.225D+00 0.254D+00 0.362D+00 Coeff: -0.742D-02 0.990D-02 0.157D+00 0.225D+00 0.254D+00 0.362D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=6.70D-06 DE=-5.97D-08 OVMax= 2.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 7.61D-01 9.69D-01 6.15D-01 4.88D-01 CP: 7.38D-01 E= -4630.00911096212 Delta-E= -0.000000004320 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00911096212 IErMin= 7 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 3.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-02 0.404D-02 0.694D-01 0.101D+00 0.123D+00 0.252D+00 Coeff-Com: 0.455D+00 Coeff: -0.408D-02 0.404D-02 0.694D-01 0.101D+00 0.123D+00 0.252D+00 Coeff: 0.455D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.34D-06 DE=-4.32D-09 OVMax= 8.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 7.62D-01 9.68D-01 6.17D-01 4.87D-01 CP: 7.66D-01 7.78D-01 E= -4630.00911096281 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.00911096281 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.132D-02 0.248D-01 0.362D-01 0.475D-01 0.118D+00 Coeff-Com: 0.308D+00 0.466D+00 Coeff: -0.161D-02 0.132D-02 0.248D-01 0.362D-01 0.475D-01 0.118D+00 Coeff: 0.308D+00 0.466D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=1.14D-06 DE=-6.86D-10 OVMax= 3.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.85D-09 CP: 1.00D+00 7.62D-01 9.69D-01 6.17D-01 4.90D-01 CP: 7.65D-01 8.24D-01 7.36D-01 E= -4630.00911096187 Delta-E= 0.000000000940 Rises=F Damp=F DIIS: error= 8.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4630.00911096281 IErMin= 9 ErrMin= 8.24D-08 ErrMax= 8.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.274D-03 0.650D-02 0.959D-02 0.146D-01 0.459D-01 Coeff-Com: 0.156D+00 0.367D+00 0.400D+00 Coeff: -0.504D-03 0.274D-03 0.650D-02 0.959D-02 0.146D-01 0.459D-01 Coeff: 0.156D+00 0.367D+00 0.400D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=2.72D-07 DE= 9.40D-10 OVMax= 1.02D-06 SCF Done: E(RB97D) = -4630.00911096 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0026 KE= 4.617919736012D+03 PE=-2.974690179228D+04 EE= 1.109183771675D+04 Leave Link 502 at Fri Feb 5 12:41:33 2016, MaxMem= 2147483648 cpu: 7510.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 12:41:35 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 12:41:35 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 12:44:11 2016, MaxMem= 2147483648 cpu: 1245.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.23302129D-02 1.21133241D-01 3.78283394D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000068167 -0.000029273 -0.000027669 2 15 -0.000009065 0.000004542 -0.000050218 3 6 -0.000021824 0.000022709 0.000053444 4 6 -0.000031548 -0.000049276 -0.000022892 5 6 -0.000013687 0.000027090 -0.000028038 6 1 0.000012782 0.000007249 -0.000018035 7 6 -0.000004898 0.000015570 -0.000002569 8 6 -0.000005989 0.000009721 -0.000032867 9 1 -0.000043805 -0.000004149 -0.000024407 10 6 0.000076982 0.000065446 0.000023094 11 6 0.000080850 0.000044055 -0.000028300 12 1 0.000006635 0.000023991 -0.000004333 13 6 0.000014307 0.000011222 0.000051473 14 1 -0.000008409 0.000007042 0.000001757 15 1 0.000007721 -0.000013269 0.000006955 16 1 -0.000024336 -0.000017294 -0.000009793 17 6 0.000000891 -0.000042056 0.000084015 18 1 0.000011826 0.000008710 -0.000003110 19 1 -0.000006590 -0.000010609 0.000002349 20 1 -0.000018964 -0.000002449 -0.000040700 21 6 -0.000053027 -0.000019202 -0.000018450 22 1 -0.000028070 0.000013600 -0.000006966 23 6 0.000063125 -0.000014189 0.000039664 24 1 -0.000005665 -0.000001107 -0.000006770 25 1 0.000020542 -0.000037758 0.000001845 26 1 0.000030385 -0.000029100 -0.000021574 27 6 0.000003943 -0.000005756 0.000014488 28 1 0.000005160 -0.000004191 -0.000009457 29 1 -0.000022346 0.000022261 -0.000000651 30 1 -0.000002307 -0.000000608 0.000004946 31 6 0.000034401 -0.000050449 0.000038094 32 6 0.000009683 -0.000002776 0.000011637 33 6 -0.000045225 0.000012807 0.000019200 34 1 0.000000675 0.000019488 -0.000005500 35 6 0.000040682 0.000011109 0.000002698 36 6 0.000017254 0.000003284 -0.000033042 37 1 0.000010813 0.000009379 0.000021638 38 6 -0.000049989 -0.000012933 -0.000057608 39 6 -0.000016256 -0.000052338 -0.000019618 40 1 0.000004978 -0.000000256 0.000026424 41 6 -0.000062026 0.000029077 0.000030627 42 1 0.000001462 0.000017145 0.000061401 43 1 -0.000024092 0.000010411 -0.000008447 44 1 0.000006681 0.000003840 0.000000954 45 6 0.000025921 -0.000000699 -0.000007912 46 1 0.000001199 0.000007553 -0.000012035 47 1 -0.000015480 0.000000880 -0.000008835 48 1 0.000005206 -0.000022497 -0.000006313 49 6 0.000003906 -0.000044797 0.000004769 50 1 -0.000001258 0.000017842 -0.000029602 51 6 0.000008208 0.000003494 0.000032504 52 1 0.000006524 -0.000005323 -0.000003791 53 1 0.000020977 -0.000011514 0.000009585 54 1 -0.000003858 0.000008072 -0.000011809 55 6 0.000005264 -0.000021645 0.000014863 56 1 0.000001143 -0.000000124 -0.000010814 57 1 -0.000011881 0.000008562 0.000019332 58 1 -0.000018062 -0.000003362 -0.000021427 59 6 0.000020482 -0.000016533 0.000089222 60 6 -0.000018420 0.000008564 0.000009510 61 6 -0.000019837 0.000047994 -0.000067392 62 1 -0.000010678 0.000013247 0.000009127 63 6 0.000027913 -0.000035684 0.000025856 64 6 0.000053794 0.000013751 0.000063563 65 1 -0.000022054 -0.000036153 0.000004400 66 6 -0.000009608 0.000068036 -0.000111127 67 6 -0.000000964 0.000026517 -0.000043860 68 1 0.000024781 -0.000006793 0.000018863 69 6 -0.000022438 -0.000003181 0.000008383 70 1 -0.000011670 -0.000010954 0.000009373 71 1 -0.000006843 0.000003082 -0.000015363 72 1 0.000002895 0.000010860 0.000011646 73 6 -0.000022339 -0.000021053 -0.000008416 74 1 -0.000007339 -0.000003569 -0.000007796 75 1 0.000010194 0.000002065 0.000019755 76 1 0.000008956 -0.000012798 -0.000003085 77 6 -0.000102980 -0.000081424 0.000057591 78 1 0.000002795 0.000000756 -0.000008623 79 6 -0.000009936 0.000031303 -0.000080472 80 1 0.000007451 0.000000804 0.000022093 81 1 0.000077305 -0.000034757 0.000047571 82 1 -0.000010205 0.000002462 0.000016224 83 6 -0.000018914 0.000044800 -0.000026373 84 1 0.000021640 -0.000012144 0.000012694 85 1 0.000022352 0.000016424 -0.000000639 86 1 -0.000008409 -0.000005164 0.000012424 87 6 -0.000029480 -0.000016242 -0.000001108 88 6 0.000021851 -0.000001318 0.000003819 89 6 0.000006416 -0.000001311 -0.000048839 90 1 0.000012053 0.000021605 -0.000031973 91 6 0.000012768 0.000030789 0.000023973 92 6 0.000034440 -0.000057767 0.000019028 93 1 -0.000012032 -0.000024097 0.000050067 94 6 0.000011000 0.000010336 0.000032808 95 6 0.000045614 -0.000015005 -0.000019946 96 1 0.000000510 -0.000012564 0.000001343 97 6 -0.000033034 -0.000003484 -0.000017084 98 1 -0.000014375 -0.000036157 -0.000013147 99 1 0.000002825 0.000043172 -0.000025949 100 1 0.000019042 0.000017151 -0.000005268 101 6 -0.000015455 0.000030716 -0.000002298 102 1 -0.000012144 0.000015722 0.000017081 103 1 0.000006520 -0.000011560 0.000007873 104 1 0.000006098 0.000000889 0.000012106 105 6 0.000003085 -0.000016682 -0.000006956 106 1 0.000015636 0.000009444 0.000004700 107 6 0.000015681 -0.000008297 0.000000383 108 1 -0.000001763 0.000008060 -0.000030304 109 1 -0.000009684 -0.000002058 0.000011129 110 1 0.000002834 -0.000005140 0.000004880 111 6 -0.000015770 0.000041979 -0.000003325 112 1 -0.000013477 0.000046186 -0.000005990 113 1 -0.000010525 -0.000012811 -0.000016791 114 1 -0.000003088 0.000005952 -0.000000512 115 32 0.000070901 0.000014246 0.000013811 116 1 -0.000012851 0.000007333 -0.000001237 117 1 0.000004241 -0.000012588 -0.000015291 118 1 -0.000008360 0.000008810 -0.000010270 119 1 -0.000000700 -0.000022921 0.000003932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111127 RMS 0.000026761 Leave Link 716 at Fri Feb 5 12:44:11 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000348225 RMS 0.000044341 Search for a local minimum. Step number 29 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44341D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 DE= -1.86D-07 DEPred=-3.44D-06 R= 5.41D-02 Trust test= 5.41D-02 RLast= 2.23D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00223 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00231 0.00233 0.00234 0.00235 Eigenvalues --- 0.00237 0.00240 0.00254 0.00264 0.00298 Eigenvalues --- 0.00314 0.00354 0.00381 0.00432 0.00498 Eigenvalues --- 0.00541 0.00757 0.00886 0.00970 0.01062 Eigenvalues --- 0.01183 0.01239 0.01254 0.01305 0.01329 Eigenvalues --- 0.01372 0.01378 0.01481 0.01647 0.01687 Eigenvalues --- 0.01803 0.01924 0.02016 0.02067 0.02088 Eigenvalues --- 0.02110 0.02122 0.02130 0.02137 0.02141 Eigenvalues --- 0.02152 0.02162 0.02170 0.02173 0.02174 Eigenvalues --- 0.02178 0.02198 0.02206 0.02210 0.02227 Eigenvalues --- 0.02258 0.02400 0.02622 0.03344 0.03421 Eigenvalues --- 0.03511 0.03658 0.03674 0.03751 0.03855 Eigenvalues --- 0.03873 0.04104 0.04228 0.04317 0.04664 Eigenvalues --- 0.04819 0.04861 0.04882 0.04910 0.04973 Eigenvalues --- 0.04995 0.05052 0.05122 0.05242 0.05302 Eigenvalues --- 0.05347 0.05364 0.05377 0.05389 0.05394 Eigenvalues --- 0.05404 0.05411 0.05424 0.05438 0.05440 Eigenvalues --- 0.05444 0.05448 0.05465 0.05469 0.05487 Eigenvalues --- 0.05496 0.05531 0.05548 0.05557 0.05562 Eigenvalues --- 0.05565 0.05575 0.05591 0.05599 0.05604 Eigenvalues --- 0.05608 0.05611 0.05615 0.05634 0.05642 Eigenvalues --- 0.05653 0.05696 0.05701 0.05716 0.05861 Eigenvalues --- 0.05889 0.06020 0.06412 0.07085 0.07625 Eigenvalues --- 0.08762 0.09362 0.10843 0.11136 0.13495 Eigenvalues --- 0.14531 0.15529 0.15700 0.15813 0.15980 Eigenvalues --- 0.15984 0.15985 0.15989 0.15995 0.15995 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16008 0.16014 0.16017 Eigenvalues --- 0.16027 0.16034 0.16043 0.16049 0.16077 Eigenvalues --- 0.16094 0.16097 0.16171 0.16203 0.16369 Eigenvalues --- 0.16395 0.16695 0.16807 0.16906 0.17123 Eigenvalues --- 0.17382 0.17570 0.17917 0.18247 0.18388 Eigenvalues --- 0.18400 0.18564 0.18700 0.19255 0.19749 Eigenvalues --- 0.20001 0.20278 0.21433 0.21748 0.21983 Eigenvalues --- 0.22053 0.22170 0.22191 0.22258 0.22661 Eigenvalues --- 0.23342 0.23433 0.23458 0.23543 0.24352 Eigenvalues --- 0.24532 0.24661 0.24711 0.24803 0.24826 Eigenvalues --- 0.24914 0.25174 0.25897 0.27897 0.28023 Eigenvalues --- 0.28099 0.28168 0.28196 0.28230 0.28235 Eigenvalues --- 0.28313 0.28334 0.28349 0.28378 0.28449 Eigenvalues --- 0.28512 0.28569 0.28668 0.28802 0.29017 Eigenvalues --- 0.29069 0.29247 0.29424 0.29604 0.29911 Eigenvalues --- 0.30192 0.30475 0.30671 0.31282 0.31683 Eigenvalues --- 0.32449 0.33107 0.33427 0.33610 0.33759 Eigenvalues --- 0.33787 0.33811 0.33827 0.33840 0.33849 Eigenvalues --- 0.33852 0.33866 0.33870 0.33870 0.33877 Eigenvalues --- 0.33877 0.33884 0.33892 0.33898 0.33906 Eigenvalues --- 0.33916 0.33921 0.33932 0.33938 0.33945 Eigenvalues --- 0.33951 0.33962 0.33972 0.33980 0.33984 Eigenvalues --- 0.33990 0.33998 0.34001 0.34016 0.34049 Eigenvalues --- 0.34055 0.34063 0.34089 0.34105 0.34147 Eigenvalues --- 0.34177 0.34221 0.34225 0.34239 0.34290 Eigenvalues --- 0.34315 0.34329 0.34379 0.34415 0.34473 Eigenvalues --- 0.34626 0.34706 0.34876 0.34886 0.34973 Eigenvalues --- 0.34987 0.34993 0.35008 0.35027 0.35053 Eigenvalues --- 0.35087 0.35126 0.35189 0.35272 0.35307 Eigenvalues --- 0.35322 0.35674 0.36323 0.36567 0.37397 Eigenvalues --- 0.38317 0.39381 0.40233 0.41228 0.41350 Eigenvalues --- 0.42565 0.42988 0.43071 0.43857 0.44025 Eigenvalues --- 0.44705 0.45294 0.45349 0.45416 0.45518 Eigenvalues --- 0.45591 0.45670 0.46070 0.46614 0.46839 Eigenvalues --- 0.47004 0.47098 0.47124 0.48063 0.60602 Eigenvalues --- 0.62365 0.75374 0.92580 1.03160 1.34024 Eigenvalues --- 3.40216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.14562218D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.20D-05 SmlDif= 1.00D-05 RMS Error= 0.8799222199D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.52464 0.40397 0.02232 0.01291 0.03616 Iteration 1 RMS(Cart)= 0.00299770 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 1.49D-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 3.51756 -0.00001 0.00020 -0.00009 0.00011 3.51767 R2 3.51634 0.00008 -0.00003 0.00010 0.00007 3.51640 R3 4.54755 0.00008 0.00064 -0.00003 0.00061 4.54817 R4 3.52340 -0.00003 -0.00001 0.00009 0.00008 3.52348 R5 3.57608 -0.00002 0.00024 -0.00027 -0.00004 3.57604 R6 4.64373 -0.00003 0.00027 -0.00052 -0.00025 4.64349 R7 2.70674 -0.00004 -0.00002 -0.00010 -0.00012 2.70662 R8 2.68572 -0.00005 0.00001 -0.00002 -0.00001 2.68572 R9 2.64349 -0.00005 -0.00003 0.00004 0.00001 2.64351 R10 2.90426 -0.00005 -0.00005 0.00002 -0.00003 2.90423 R11 2.05402 0.00000 -0.00006 0.00004 -0.00002 2.05400 R12 2.63435 0.00000 -0.00005 0.00005 0.00000 2.63435 R13 2.62365 0.00003 -0.00002 0.00004 0.00003 2.62367 R14 2.05799 -0.00002 -0.00006 0.00003 -0.00003 2.05796 R15 2.05569 -0.00002 -0.00005 0.00004 -0.00001 2.05568 R16 2.65478 0.00000 -0.00008 0.00005 -0.00004 2.65474 R17 2.88669 0.00007 0.00007 -0.00004 0.00003 2.88672 R18 2.07428 0.00000 -0.00001 0.00002 0.00001 2.07429 R19 2.91737 -0.00001 -0.00002 -0.00002 -0.00004 2.91733 R20 2.91606 -0.00005 -0.00009 0.00001 -0.00008 2.91598 R21 2.06840 -0.00001 -0.00002 0.00003 0.00000 2.06840 R22 2.07711 -0.00001 -0.00002 0.00000 -0.00002 2.07709 R23 2.07648 0.00001 -0.00004 0.00007 0.00002 2.07650 R24 2.07530 -0.00001 -0.00007 0.00004 -0.00003 2.07527 R25 2.07471 -0.00001 0.00001 -0.00001 0.00000 2.07471 R26 2.07155 -0.00004 -0.00004 -0.00004 -0.00008 2.07147 R27 2.06998 -0.00001 -0.00007 0.00004 -0.00003 2.06995 R28 2.91944 0.00007 0.00008 0.00003 0.00011 2.91955 R29 2.91439 0.00000 -0.00004 0.00003 -0.00001 2.91438 R30 2.06929 0.00000 -0.00003 0.00001 -0.00001 2.06927 R31 2.07198 0.00004 0.00002 0.00003 0.00004 2.07202 R32 2.07394 -0.00004 -0.00008 0.00005 -0.00003 2.07391 R33 2.07724 -0.00001 -0.00004 0.00003 -0.00002 2.07722 R34 2.07418 -0.00003 -0.00005 0.00003 -0.00002 2.07415 R35 2.06204 0.00000 -0.00006 0.00006 0.00000 2.06204 R36 2.70159 -0.00003 -0.00028 0.00017 -0.00011 2.70148 R37 2.69367 0.00004 -0.00006 -0.00001 -0.00006 2.69361 R38 2.64958 -0.00002 -0.00012 0.00011 -0.00001 2.64958 R39 2.86565 -0.00010 0.00008 -0.00012 -0.00004 2.86561 R40 2.05309 -0.00001 -0.00004 0.00002 -0.00002 2.05307 R41 2.63147 -0.00007 -0.00003 -0.00002 -0.00005 2.63143 R42 2.62715 -0.00006 -0.00008 0.00006 -0.00002 2.62713 R43 2.05729 -0.00001 -0.00005 0.00004 -0.00001 2.05729 R44 2.05670 0.00000 -0.00005 0.00006 0.00000 2.05670 R45 2.64894 -0.00005 0.00002 -0.00007 -0.00006 2.64888 R46 2.88734 -0.00004 0.00010 -0.00019 -0.00009 2.88725 R47 2.11935 0.00001 -0.00012 0.00016 0.00004 2.11939 R48 2.89930 -0.00009 -0.00017 0.00003 -0.00014 2.89916 R49 2.91932 0.00003 0.00010 -0.00006 0.00003 2.91936 R50 2.06494 0.00005 0.00001 0.00001 0.00001 2.06496 R51 2.06975 -0.00002 0.00000 -0.00002 -0.00002 2.06973 R52 2.07683 -0.00001 -0.00001 0.00001 -0.00001 2.07682 R53 2.07595 0.00000 -0.00002 0.00002 0.00000 2.07595 R54 2.07434 -0.00001 -0.00003 0.00002 -0.00001 2.07433 R55 2.07226 -0.00002 -0.00005 0.00003 -0.00002 2.07224 R56 2.05549 0.00002 0.00000 0.00011 0.00012 2.05560 R57 2.91597 -0.00004 -0.00012 0.00003 -0.00008 2.91589 R58 2.91006 0.00001 0.00015 -0.00013 0.00002 2.91008 R59 2.07459 0.00001 -0.00003 0.00004 0.00002 2.07461 R60 2.07646 -0.00002 -0.00007 0.00004 -0.00003 2.07643 R61 2.07572 -0.00001 -0.00002 0.00001 -0.00001 2.07571 R62 2.07597 0.00000 -0.00009 0.00010 0.00001 2.07597 R63 2.07539 0.00001 -0.00001 0.00004 0.00003 2.07542 R64 2.06797 -0.00003 -0.00002 -0.00002 -0.00004 2.06793 R65 2.68421 -0.00005 -0.00002 0.00000 -0.00002 2.68419 R66 2.69182 0.00001 0.00005 0.00003 0.00008 2.69189 R67 2.65104 0.00000 -0.00004 0.00003 -0.00001 2.65103 R68 2.89061 0.00000 0.00002 -0.00003 -0.00002 2.89060 R69 2.05781 -0.00001 -0.00004 0.00004 -0.00001 2.05781 R70 2.62794 -0.00007 -0.00013 0.00002 -0.00011 2.62783 R71 2.63784 0.00000 -0.00011 0.00011 0.00000 2.63784 R72 2.05750 -0.00002 -0.00006 0.00004 -0.00002 2.05748 R73 2.05432 -0.00003 -0.00009 0.00004 -0.00005 2.05427 R74 2.64596 0.00000 -0.00003 0.00005 0.00002 2.64598 R75 2.87795 0.00000 0.00007 -0.00002 0.00005 2.87799 R76 2.06447 -0.00001 -0.00008 0.00000 -0.00008 2.06440 R77 2.90811 -0.00003 -0.00009 0.00000 -0.00008 2.90803 R78 2.91774 -0.00001 0.00005 -0.00007 -0.00003 2.91771 R79 2.06807 0.00000 -0.00005 0.00002 -0.00002 2.06805 R80 2.07625 -0.00001 -0.00005 0.00003 -0.00002 2.07623 R81 2.07670 0.00001 -0.00001 0.00002 0.00001 2.07671 R82 2.07509 -0.00001 -0.00005 0.00005 0.00000 2.07509 R83 2.07672 0.00001 -0.00001 0.00003 0.00002 2.07674 R84 2.07431 -0.00002 -0.00005 0.00003 -0.00002 2.07429 R85 2.10778 0.00000 0.00002 0.00002 0.00004 2.10781 R86 2.91343 -0.00003 0.00014 -0.00021 -0.00007 2.91336 R87 2.89945 0.00003 -0.00019 0.00027 0.00008 2.89954 R88 2.07076 0.00001 0.00002 0.00001 0.00003 2.07079 R89 2.06751 -0.00009 -0.00011 0.00000 -0.00011 2.06739 R90 2.07668 0.00000 -0.00008 0.00009 0.00002 2.07670 R91 2.07541 0.00000 -0.00012 0.00012 0.00000 2.07541 R92 2.07086 -0.00002 -0.00012 0.00004 -0.00008 2.07078 R93 2.07350 -0.00001 -0.00007 0.00006 -0.00002 2.07349 R94 2.69568 -0.00009 -0.00007 0.00004 -0.00004 2.69565 R95 2.70052 -0.00002 -0.00015 0.00013 -0.00003 2.70049 R96 2.64534 0.00000 -0.00006 0.00006 0.00000 2.64534 R97 2.88471 -0.00004 -0.00006 0.00006 0.00001 2.88472 R98 2.05709 -0.00004 -0.00009 0.00004 -0.00005 2.05704 R99 2.62833 -0.00004 -0.00009 0.00004 -0.00005 2.62828 R100 2.62822 -0.00004 -0.00012 0.00007 -0.00005 2.62818 R101 2.05803 -0.00001 -0.00005 0.00004 -0.00002 2.05801 R102 2.05651 -0.00005 -0.00010 0.00004 -0.00006 2.05645 R103 2.65407 0.00004 0.00000 0.00005 0.00005 2.65413 R104 2.89093 0.00007 -0.00002 0.00013 0.00012 2.89104 R105 2.06596 -0.00001 0.00000 -0.00003 -0.00003 2.06593 R106 2.90840 0.00001 -0.00003 0.00005 0.00002 2.90842 R107 2.91408 0.00001 0.00006 -0.00006 0.00000 2.91408 R108 2.07107 0.00001 -0.00006 0.00007 0.00001 2.07108 R109 2.07515 -0.00003 -0.00007 0.00003 -0.00004 2.07511 R110 2.07703 -0.00001 -0.00008 0.00007 -0.00001 2.07702 R111 2.07573 -0.00002 -0.00005 0.00002 -0.00003 2.07570 R112 2.07625 0.00000 -0.00002 0.00003 0.00001 2.07626 R113 2.07295 0.00001 -0.00001 0.00002 0.00001 2.07296 R114 2.06224 0.00000 -0.00005 0.00004 -0.00001 2.06223 R115 2.91718 0.00000 -0.00003 0.00004 0.00001 2.91718 R116 2.91550 0.00002 0.00010 -0.00005 0.00005 2.91555 R117 2.06581 -0.00003 -0.00009 0.00008 -0.00001 2.06580 R118 2.07555 -0.00001 -0.00003 0.00002 -0.00001 2.07553 R119 2.07642 0.00000 -0.00003 0.00003 0.00000 2.07642 R120 2.07553 -0.00004 -0.00008 0.00005 -0.00003 2.07550 R121 2.07597 0.00000 -0.00004 0.00005 0.00001 2.07597 R122 2.07272 0.00000 -0.00002 0.00001 -0.00001 2.07271 A1 1.87602 -0.00011 0.00010 -0.00014 -0.00004 1.87598 A2 1.97880 -0.00019 -0.00035 -0.00014 -0.00050 1.97831 A3 2.00539 0.00031 0.00004 0.00009 0.00013 2.00552 A4 1.79418 -0.00013 -0.00023 -0.00005 -0.00027 1.79390 A5 1.86872 0.00013 -0.00113 0.00106 -0.00008 1.86864 A6 1.57229 -0.00010 0.00088 -0.00045 0.00043 1.57272 A7 2.01405 0.00002 -0.00023 -0.00002 -0.00025 2.01380 A8 2.17952 -0.00007 0.00025 -0.00005 0.00020 2.17972 A9 2.08488 0.00005 0.00000 0.00004 0.00004 2.08492 A10 2.07758 0.00002 0.00003 0.00001 0.00004 2.07762 A11 2.14736 0.00004 0.00004 -0.00012 -0.00008 2.14728 A12 2.05810 -0.00006 -0.00007 0.00011 0.00004 2.05814 A13 2.08716 0.00000 0.00002 0.00001 0.00004 2.08720 A14 2.11782 -0.00003 -0.00007 0.00001 -0.00006 2.11776 A15 2.07820 0.00004 0.00005 -0.00002 0.00002 2.07822 A16 2.08364 0.00001 0.00004 -0.00004 0.00000 2.08364 A17 2.09855 0.00000 0.00001 0.00001 0.00002 2.09857 A18 2.10073 -0.00001 -0.00004 0.00002 -0.00001 2.10072 A19 2.08245 -0.00001 -0.00004 0.00006 0.00002 2.08248 A20 2.12538 0.00000 0.00003 0.00000 0.00003 2.12541 A21 2.07535 0.00001 0.00000 -0.00006 -0.00005 2.07530 A22 2.07197 -0.00005 -0.00006 0.00000 -0.00006 2.07191 A23 2.17564 -0.00015 0.00000 -0.00003 -0.00002 2.17562 A24 2.03533 0.00019 0.00007 0.00004 0.00011 2.03543 A25 1.88274 0.00003 0.00008 0.00007 0.00015 1.88289 A26 1.94855 -0.00005 -0.00010 -0.00018 -0.00028 1.94826 A27 1.98585 -0.00001 -0.00018 0.00029 0.00011 1.98596 A28 1.87131 0.00001 0.00016 -0.00012 0.00004 1.87135 A29 1.86658 -0.00001 -0.00002 -0.00003 -0.00005 1.86653 A30 1.90346 0.00004 0.00009 -0.00005 0.00004 1.90350 A31 1.94000 0.00000 -0.00015 0.00013 -0.00001 1.93999 A32 1.92127 -0.00001 0.00006 -0.00008 -0.00002 1.92125 A33 1.92132 0.00004 0.00020 -0.00007 0.00013 1.92145 A34 1.88860 0.00000 -0.00005 -0.00001 -0.00006 1.88853 A35 1.90054 -0.00002 -0.00004 -0.00003 -0.00007 1.90047 A36 1.89108 -0.00001 -0.00003 0.00006 0.00003 1.89111 A37 1.94611 0.00002 0.00012 0.00004 0.00015 1.94626 A38 1.90390 -0.00002 -0.00010 -0.00001 -0.00011 1.90379 A39 1.95787 0.00002 -0.00005 0.00008 0.00003 1.95790 A40 1.87251 0.00000 -0.00008 -0.00001 -0.00009 1.87242 A41 1.88685 -0.00001 0.00015 -0.00008 0.00007 1.88691 A42 1.89400 0.00000 -0.00005 -0.00002 -0.00006 1.89394 A43 1.88878 -0.00004 -0.00006 -0.00008 -0.00014 1.88864 A44 1.93363 0.00015 0.00017 0.00006 0.00023 1.93386 A45 1.96171 -0.00007 -0.00009 0.00008 -0.00002 1.96169 A46 1.88547 -0.00005 -0.00007 0.00006 -0.00001 1.88546 A47 1.89749 0.00005 0.00000 0.00001 0.00001 1.89749 A48 1.89500 -0.00004 0.00005 -0.00012 -0.00007 1.89494 A49 1.94270 -0.00001 -0.00014 0.00013 -0.00001 1.94269 A50 1.91080 -0.00001 0.00004 -0.00007 -0.00003 1.91078 A51 1.93763 0.00003 0.00010 -0.00016 -0.00005 1.93758 A52 1.89498 0.00001 0.00009 -0.00006 0.00003 1.89500 A53 1.90187 0.00000 -0.00002 0.00005 0.00003 1.90190 A54 1.87410 -0.00001 -0.00007 0.00011 0.00004 1.87414 A55 1.92059 0.00000 0.00004 -0.00005 -0.00002 1.92057 A56 1.91451 0.00001 0.00006 -0.00004 0.00002 1.91453 A57 1.95601 0.00001 -0.00009 0.00013 0.00004 1.95606 A58 1.88553 -0.00001 0.00000 -0.00004 -0.00004 1.88549 A59 1.89476 0.00000 -0.00007 0.00006 -0.00001 1.89475 A60 1.89084 0.00000 0.00006 -0.00006 0.00000 1.89084 A61 2.14029 0.00012 0.00017 0.00008 0.00026 2.14055 A62 2.06902 -0.00005 -0.00027 -0.00003 -0.00029 2.06873 A63 2.07130 -0.00006 0.00008 -0.00008 0.00000 2.07130 A64 2.08216 0.00001 -0.00002 0.00001 -0.00001 2.08215 A65 2.13521 0.00011 0.00003 0.00005 0.00007 2.13528 A66 2.06017 -0.00011 -0.00003 -0.00002 -0.00005 2.06011 A67 2.08161 -0.00003 -0.00004 -0.00002 -0.00006 2.08154 A68 2.11943 0.00003 0.00003 -0.00001 0.00002 2.11945 A69 2.08170 0.00000 0.00001 0.00003 0.00004 2.08174 A70 2.07762 -0.00002 -0.00003 0.00002 -0.00001 2.07761 A71 2.09971 0.00002 0.00003 0.00001 0.00004 2.09976 A72 2.10505 0.00000 0.00000 -0.00003 -0.00003 2.10502 A73 2.08859 0.00000 0.00003 0.00001 0.00004 2.08863 A74 2.12597 0.00001 -0.00003 0.00000 -0.00003 2.12594 A75 2.06863 -0.00001 0.00000 -0.00001 -0.00001 2.06862 A76 2.07961 0.00003 -0.00005 0.00009 0.00004 2.07965 A77 2.17018 0.00004 0.00005 -0.00013 -0.00008 2.17010 A78 2.03189 -0.00007 0.00003 0.00005 0.00008 2.03197 A79 1.86557 0.00001 -0.00003 -0.00005 -0.00008 1.86550 A80 2.04007 -0.00011 -0.00012 -0.00007 -0.00019 2.03988 A81 1.91657 0.00006 -0.00002 0.00013 0.00012 1.91668 A82 1.83533 -0.00001 0.00002 -0.00008 -0.00005 1.83528 A83 1.88717 -0.00001 0.00020 -0.00008 0.00012 1.88729 A84 1.91170 0.00005 -0.00003 0.00012 0.00009 1.91179 A85 1.95245 -0.00004 0.00005 -0.00007 -0.00002 1.95243 A86 1.90635 -0.00002 -0.00001 -0.00010 -0.00011 1.90624 A87 1.92604 0.00002 -0.00001 0.00007 0.00006 1.92611 A88 1.88831 0.00003 0.00000 0.00004 0.00005 1.88836 A89 1.89980 0.00002 0.00008 -0.00003 0.00006 1.89986 A90 1.88947 0.00000 -0.00012 0.00008 -0.00004 1.88944 A91 1.89845 0.00001 0.00000 0.00005 0.00005 1.89850 A92 1.92825 0.00002 0.00006 0.00004 0.00010 1.92834 A93 1.95258 0.00001 0.00012 -0.00015 -0.00003 1.95255 A94 1.89902 -0.00002 -0.00005 -0.00001 -0.00006 1.89895 A95 1.88750 -0.00001 -0.00012 0.00005 -0.00007 1.88743 A96 1.89694 -0.00001 -0.00002 0.00003 0.00001 1.89695 A97 1.90588 0.00001 0.00000 -0.00002 -0.00002 1.90586 A98 1.91420 0.00001 0.00015 -0.00008 0.00006 1.91426 A99 1.97866 -0.00002 -0.00017 0.00008 -0.00009 1.97857 A100 1.86338 -0.00002 -0.00013 0.00003 -0.00010 1.86328 A101 1.85965 0.00002 0.00030 -0.00016 0.00014 1.85979 A102 1.93755 0.00000 -0.00014 0.00015 0.00001 1.93756 A103 1.93388 -0.00001 0.00010 -0.00013 -0.00003 1.93385 A104 1.92015 -0.00002 -0.00025 0.00018 -0.00008 1.92007 A105 1.93577 0.00002 0.00021 -0.00012 0.00009 1.93587 A106 1.89529 0.00001 0.00004 -0.00001 0.00003 1.89532 A107 1.88699 -0.00001 -0.00003 0.00002 -0.00001 1.88698 A108 1.89056 0.00000 -0.00007 0.00006 -0.00001 1.89055 A109 1.94364 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0.00010 3.11452 D194 -0.15689 -0.00004 -0.00046 -0.00065 -0.00111 -0.15800 D195 -0.72798 -0.00002 0.00153 -0.00212 -0.00059 -0.72857 D196 1.28932 -0.00004 0.00097 -0.00162 -0.00064 1.28868 D197 -2.78394 -0.00004 0.00103 -0.00189 -0.00086 -2.78479 D198 2.54584 0.00003 0.00238 -0.00173 0.00065 2.54649 D199 -1.72003 0.00002 0.00182 -0.00123 0.00059 -1.71944 D200 0.48989 0.00001 0.00188 -0.00151 0.00038 0.49027 D201 -1.07328 0.00000 -0.00068 0.00100 0.00032 -1.07296 D202 3.11506 0.00001 -0.00051 0.00094 0.00042 3.11549 D203 1.03438 0.00000 -0.00054 0.00098 0.00043 1.03482 D204 1.01977 0.00000 -0.00055 0.00114 0.00059 1.02036 D205 -1.07507 0.00001 -0.00038 0.00107 0.00069 -1.07438 D206 3.12743 0.00001 -0.00041 0.00111 0.00070 3.12814 D207 3.03912 -0.00001 -0.00069 0.00105 0.00036 3.03948 D208 0.94428 0.00000 -0.00052 0.00098 0.00047 0.94475 D209 -1.13640 -0.00001 -0.00055 0.00102 0.00048 -1.13592 D210 -1.13545 0.00001 0.00061 0.00016 0.00077 -1.13467 D211 3.06059 0.00001 0.00052 0.00024 0.00076 3.06136 D212 0.96456 0.00000 0.00049 0.00022 0.00071 0.96526 D213 3.09994 0.00000 0.00059 0.00009 0.00068 3.10063 D214 1.01279 0.00000 0.00050 0.00017 0.00068 1.01347 D215 -1.08324 -0.00001 0.00047 0.00015 0.00062 -1.08262 D216 1.06528 0.00001 0.00078 0.00008 0.00086 1.06614 D217 -1.02186 0.00001 0.00069 0.00016 0.00085 -1.02101 D218 -3.11790 0.00000 0.00065 0.00014 0.00079 -3.11711 D219 -0.96218 0.00000 0.00055 0.00137 0.00191 -0.96026 D220 -3.06309 0.00001 0.00074 0.00118 0.00192 -3.06117 D221 1.12002 -0.00001 0.00048 0.00123 0.00171 1.12173 D222 1.07110 0.00000 0.00078 0.00119 0.00198 1.07307 D223 -1.02982 0.00000 0.00097 0.00101 0.00198 -1.02783 D224 -3.12989 -0.00001 0.00071 0.00106 0.00177 -3.12812 D225 3.06678 0.00003 0.00088 0.00142 0.00230 3.06908 D226 0.96586 0.00003 0.00107 0.00124 0.00231 0.96817 D227 -1.13421 0.00002 0.00081 0.00129 0.00210 -1.13211 D228 -1.20750 0.00005 0.00014 0.00070 0.00084 -1.20665 D229 3.00562 0.00004 0.00007 0.00068 0.00075 3.00637 D230 0.90288 0.00003 0.00001 0.00064 0.00065 0.90353 D231 2.99213 0.00001 -0.00060 0.00117 0.00057 2.99271 D232 0.92206 0.00001 -0.00067 0.00115 0.00048 0.92254 D233 -1.18068 0.00000 -0.00073 0.00111 0.00038 -1.18030 D234 0.98078 -0.00002 -0.00021 0.00057 0.00036 0.98114 D235 -1.08929 -0.00003 -0.00028 0.00054 0.00026 -1.08903 D236 3.09116 -0.00004 -0.00034 0.00051 0.00016 3.09132 D237 3.09085 0.00002 0.00035 0.00017 0.00051 3.09136 D238 -0.09051 0.00006 0.00044 0.00033 0.00077 -0.08974 D239 -0.02767 0.00001 -0.00011 0.00000 -0.00011 -0.02778 D240 3.07416 0.00005 -0.00002 0.00017 0.00015 3.07430 D241 -3.09264 -0.00002 -0.00046 -0.00011 -0.00057 -3.09322 D242 0.09814 -0.00002 -0.00105 0.00022 -0.00082 0.09732 D243 0.02374 -0.00001 0.00004 0.00007 0.00011 0.02384 D244 -3.06866 0.00000 -0.00054 0.00040 -0.00014 -3.06881 D245 -3.13998 0.00000 0.00035 -0.00035 0.00000 -3.13998 D246 0.01148 -0.00001 0.00018 -0.00009 0.00009 0.01157 D247 0.03894 -0.00002 0.00027 -0.00050 -0.00023 0.03871 D248 -3.09278 -0.00003 0.00010 -0.00024 -0.00014 -3.09292 D249 -0.09737 0.00001 -0.00002 0.00025 0.00023 -0.09714 D250 1.95739 -0.00002 -0.00010 0.00004 -0.00005 1.95734 D251 -2.14535 0.00001 0.00011 0.00021 0.00033 -2.14502 D252 3.00554 0.00004 0.00006 0.00041 0.00047 3.00601 D253 -1.22289 0.00001 -0.00001 0.00020 0.00019 -1.22270 D254 0.95755 0.00004 0.00020 0.00037 0.00057 0.95812 D255 0.00890 -0.00001 -0.00016 0.00010 -0.00006 0.00884 D256 3.14089 0.00001 0.00006 0.00003 0.00009 3.14098 D257 -3.12274 -0.00002 -0.00033 0.00036 0.00002 -3.12272 D258 0.00925 0.00000 -0.00012 0.00029 0.00017 0.00942 D259 3.11451 0.00000 0.00005 0.00005 0.00011 3.11461 D260 -0.01285 0.00001 0.00008 -0.00002 0.00006 -0.01279 D261 -0.01749 -0.00001 -0.00016 0.00012 -0.00005 -0.01754 D262 3.13834 0.00000 -0.00014 0.00004 -0.00009 3.13824 D263 -0.00369 -0.00001 -0.00002 -0.00006 -0.00008 -0.00377 D264 3.09331 -0.00001 0.00050 -0.00036 0.00014 3.09345 D265 -3.13114 0.00001 0.00001 -0.00013 -0.00013 -3.13127 D266 -0.03414 0.00000 0.00053 -0.00043 0.00010 -0.03405 D267 -0.10925 0.00003 0.00225 0.00025 0.00250 -0.10675 D268 1.93906 0.00004 0.00224 0.00012 0.00236 1.94143 D269 -2.19204 0.00005 0.00232 0.00018 0.00250 -2.18954 D270 3.08013 0.00004 0.00169 0.00058 0.00227 3.08239 D271 -1.15474 0.00004 0.00168 0.00045 0.00213 -1.15262 D272 0.99734 0.00006 0.00176 0.00051 0.00227 0.99961 D273 -1.04895 0.00005 -0.00073 0.00255 0.00182 -1.04713 D274 3.14127 0.00005 -0.00055 0.00242 0.00188 -3.14004 D275 1.05723 0.00004 -0.00053 0.00238 0.00185 1.05908 D276 1.00625 0.00001 -0.00072 0.00229 0.00156 1.00781 D277 -1.08673 0.00000 -0.00054 0.00216 0.00161 -1.08511 D278 3.11243 0.00000 -0.00053 0.00211 0.00158 3.11401 D279 3.04352 -0.00001 -0.00091 0.00222 0.00131 3.04482 D280 0.95055 -0.00001 -0.00073 0.00209 0.00136 0.95191 D281 -1.13349 -0.00002 -0.00072 0.00205 0.00133 -1.13216 D282 -1.16294 0.00001 0.00025 -0.00063 -0.00038 -1.16332 D283 3.03492 0.00002 0.00025 -0.00053 -0.00027 3.03465 D284 0.94142 0.00001 0.00024 -0.00052 -0.00028 0.94114 D285 3.06891 -0.00001 0.00033 -0.00061 -0.00028 3.06862 D286 0.98358 0.00000 0.00034 -0.00052 -0.00018 0.98340 D287 -1.10992 0.00000 0.00032 -0.00051 -0.00019 -1.11011 D288 1.02865 -0.00002 0.00054 -0.00056 -0.00001 1.02863 D289 -1.05668 -0.00001 0.00054 -0.00046 0.00009 -1.05659 D290 3.13300 -0.00001 0.00053 -0.00045 0.00008 3.13308 D291 -1.02814 0.00002 -0.00060 0.00007 -0.00054 -1.02868 D292 -3.11855 0.00003 -0.00046 0.00007 -0.00039 -3.11894 D293 1.08147 0.00002 -0.00050 0.00008 -0.00042 1.08105 D294 1.04678 0.00000 -0.00064 0.00003 -0.00061 1.04617 D295 -1.04363 0.00001 -0.00050 0.00004 -0.00046 -1.04409 D296 -3.12679 0.00001 -0.00054 0.00004 -0.00049 -3.12729 D297 3.07836 -0.00004 -0.00068 -0.00008 -0.00076 3.07759 D298 0.98795 -0.00003 -0.00054 -0.00008 -0.00061 0.98734 D299 -1.09522 -0.00003 -0.00058 -0.00007 -0.00065 -1.09586 D300 -1.12919 -0.00002 -0.00033 -0.00084 -0.00116 -1.13035 D301 3.07317 -0.00001 -0.00029 -0.00088 -0.00117 3.07200 D302 0.98472 -0.00001 -0.00035 -0.00081 -0.00116 0.98356 D303 3.05571 -0.00001 -0.00019 -0.00095 -0.00115 3.05456 D304 0.97488 -0.00001 -0.00016 -0.00099 -0.00115 0.97373 D305 -1.11357 0.00000 -0.00022 -0.00093 -0.00115 -1.11471 D306 1.03505 0.00000 -0.00011 -0.00079 -0.00090 1.03415 D307 -1.04578 0.00000 -0.00007 -0.00083 -0.00090 -1.04668 D308 -3.13422 0.00001 -0.00013 -0.00077 -0.00090 -3.13512 Item Value Threshold Converged? Maximum Force 0.000348 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.014851 0.000060 NO RMS Displacement 0.002998 0.000040 NO Predicted change in Energy=-2.517171D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 12:44:16 2016, MaxMem= 2147483648 cpu: 31.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.72D-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 -2.136877 -0.206621 0.953948 2 15 0 1.500884 -0.250926 -0.509489 3 6 0 -2.530084 -1.227907 -0.551850 4 6 0 -3.080587 -2.523630 -0.288266 5 6 0 -3.619212 -3.260962 -1.348029 6 1 0 -4.055427 -4.237663 -1.155192 7 6 0 -3.610842 -2.768316 -2.652090 8 6 0 -3.006580 -1.546230 -2.914761 9 1 0 -2.969421 -1.179455 -3.938210 10 6 0 -2.437986 -0.767331 -1.893212 11 6 0 -3.131526 -3.141956 1.117791 12 1 0 -2.283938 -2.745148 1.691389 13 6 0 -4.419323 -2.741549 1.869137 14 1 0 -4.447812 -1.663698 2.057466 15 1 0 -4.468565 -3.260633 2.836742 16 1 0 -5.303100 -3.023220 1.280035 17 6 0 -3.000199 -4.679402 1.126724 18 1 0 -3.911310 -5.163601 0.750635 19 1 0 -2.851914 -5.020923 2.159555 20 1 0 -2.155086 -5.026062 0.520745 21 6 0 -1.731948 0.516951 -2.324083 22 1 0 -1.216533 0.933400 -1.451870 23 6 0 -0.673033 0.223098 -3.410015 24 1 0 0.078954 -0.487130 -3.050652 25 1 0 -0.167725 1.155133 -3.689678 26 1 0 -1.140875 -0.181008 -4.316795 27 6 0 -2.714589 1.573184 -2.869278 28 1 0 -3.236676 1.181048 -3.753549 29 1 0 -2.161477 2.471611 -3.171947 30 1 0 -3.459343 1.862643 -2.126151 31 6 0 -2.826366 1.498072 0.668987 32 6 0 -2.079634 2.686920 0.938581 33 6 0 -2.634165 3.933531 0.615577 34 1 0 -2.052782 4.834626 0.789846 35 6 0 -3.927751 4.044499 0.112235 36 6 0 -4.698652 2.895960 -0.026588 37 1 0 -5.730807 2.977202 -0.362122 38 6 0 -4.184498 1.622611 0.254597 39 6 0 -0.766974 2.665831 1.697521 40 1 0 -0.156350 1.828369 1.268996 41 6 0 0.121843 3.910821 1.580589 42 1 0 0.259375 4.216447 0.540525 43 1 0 1.107110 3.691651 2.005786 44 1 0 -0.316830 4.747820 2.141671 45 6 0 -1.028758 2.356093 3.188197 46 1 0 -1.598808 3.186316 3.627037 47 1 0 -0.080496 2.252026 3.731232 48 1 0 -1.610878 1.435909 3.318152 49 6 0 -5.167527 0.456690 0.161552 50 1 0 -4.637830 -0.473927 0.352949 51 6 0 -6.240358 0.592465 1.262241 52 1 0 -5.775273 0.649809 2.255039 53 1 0 -6.913550 -0.275688 1.240314 54 1 0 -6.841767 1.499561 1.113904 55 6 0 -5.816583 0.314522 -1.227674 56 1 0 -6.393355 1.210921 -1.493444 57 1 0 -6.503454 -0.542444 -1.227358 58 1 0 -5.056877 0.145763 -1.996997 59 6 0 2.738761 -1.639932 -0.387625 60 6 0 4.016173 -1.473188 -0.985950 61 6 0 4.985987 -2.472045 -0.813400 62 1 0 5.972737 -2.324692 -1.249762 63 6 0 4.707939 -3.641478 -0.114223 64 6 0 3.413238 -3.860275 0.359455 65 1 0 3.176347 -4.807232 0.837871 66 6 0 2.413511 -2.891362 0.210125 67 6 0 4.372286 -0.300627 -1.901418 68 1 0 3.490554 0.335208 -2.009462 69 6 0 5.513122 0.574112 -1.352396 70 1 0 5.239425 1.025500 -0.393765 71 1 0 5.742636 1.381365 -2.061473 72 1 0 6.425054 -0.022650 -1.211166 73 6 0 4.709838 -0.813649 -3.318018 74 1 0 5.616206 -1.433518 -3.310239 75 1 0 4.884567 0.036936 -3.991587 76 1 0 3.886275 -1.417287 -3.720805 77 6 0 0.971444 -3.261400 0.530976 78 1 0 0.469071 -2.361539 0.957593 79 6 0 0.236824 -3.597669 -0.782052 80 1 0 0.316256 -2.773423 -1.499769 81 1 0 -0.825466 -3.790885 -0.605758 82 1 0 0.694682 -4.491115 -1.229031 83 6 0 0.779782 -4.365407 1.579176 84 1 0 1.108418 -5.338253 1.189636 85 1 0 -0.283246 -4.452125 1.830666 86 1 0 1.344813 -4.148260 2.494341 87 6 0 2.481806 1.240434 0.118728 88 6 0 2.429514 2.416646 -0.686641 89 6 0 3.078408 3.581718 -0.261046 90 1 0 3.027619 4.471190 -0.886484 91 6 0 3.791168 3.617542 0.932724 92 6 0 3.866607 2.467251 1.710789 93 1 0 4.444310 2.483769 2.632865 94 6 0 3.231399 1.272302 1.334972 95 6 0 1.731638 2.469592 -2.043271 96 1 0 1.403089 1.454861 -2.283172 97 6 0 0.479472 3.363882 -2.010596 98 1 0 -0.255231 3.000039 -1.283287 99 1 0 -0.000136 3.380309 -2.998289 100 1 0 0.745371 4.396809 -1.745253 101 6 0 2.691586 2.913949 -3.165329 102 1 0 3.009282 3.957118 -3.033486 103 1 0 2.187392 2.835328 -4.138351 104 1 0 3.589360 2.283941 -3.185934 105 6 0 3.461803 0.077126 2.261786 106 1 0 2.875475 -0.771514 1.905503 107 6 0 4.940595 -0.365207 2.238516 108 1 0 5.253349 -0.640933 1.227974 109 1 0 5.076479 -1.237273 2.892239 110 1 0 5.591022 0.442500 2.601704 111 6 0 3.027373 0.370415 3.712861 112 1 0 3.644206 1.160827 4.161240 113 1 0 3.144387 -0.535446 4.323231 114 1 0 1.976329 0.680937 3.756664 115 32 0 0.189317 -0.269517 1.568351 116 1 0 4.291455 4.531127 1.250706 117 1 0 -4.054512 -3.348017 -3.460226 118 1 0 -4.340955 5.022100 -0.130162 119 1 0 5.478335 -4.397782 0.026895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760170 0.0493991 0.0413582 Leave Link 202 at Fri Feb 5 12:44:16 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1881492342 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431350522 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8450141820 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 12:44:16 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.78D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5800180114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 12:50:36 2016, MaxMem= 2147483648 cpu: 3030.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 12:50:37 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000038 -0.000103 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 Fri Feb 5 12:50:46 2016, MaxMem= 2147483648 cpu: 72.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00908317792 DIIS: error= 5.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00908317792 IErMin= 1 ErrMin= 5.74D-05 ErrMax= 5.74D-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= 0.399 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=2.89D-04 OVMax= 5.84D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 E= -4630.00911336611 Delta-E= -0.000030188192 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911336611 IErMin= 2 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02 0.997D+00 Coeff: 0.250D-02 0.997D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.64D-07 MaxDP=1.84D-04 DE=-3.02D-05 OVMax= 3.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.61D-07 CP: 1.00D+00 9.89D-01 E= -4630.00911299059 Delta-E= 0.000000375525 Rises=F Damp=F DIIS: error= 8.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911336611 IErMin= 2 ErrMin= 4.66D-06 ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 9.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.680D+00 0.322D+00 Coeff: -0.222D-02 0.680D+00 0.322D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=1.55D-04 DE= 3.76D-07 OVMax= 2.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 9.97D-01 3.41D-01 E= -4630.00911345088 Delta-E= -0.000000460288 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911345088 IErMin= 4 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 9.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.352D+00 0.229D+00 0.421D+00 Coeff: -0.157D-02 0.352D+00 0.229D+00 0.421D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.29D-05 DE=-4.60D-07 OVMax= 5.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.16D-08 CP: 1.00D+00 9.98D-01 3.80D-01 5.59D-01 E= -4630.00911348277 Delta-E= -0.000000031892 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911348277 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-03 0.172D+00 0.126D+00 0.296D+00 0.407D+00 Coeff: -0.808D-03 0.172D+00 0.126D+00 0.296D+00 0.407D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=9.70D-06 DE=-3.19D-08 OVMax= 2.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.36D-08 CP: 1.00D+00 9.98D-01 3.90D-01 5.74D-01 5.24D-01 E= -4630.00911348851 Delta-E= -0.000000005739 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911348851 IErMin= 6 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-10 BMatP= 4.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-03 0.531D-01 0.457D-01 0.128D+00 0.285D+00 0.488D+00 Coeff: -0.267D-03 0.531D-01 0.457D-01 0.128D+00 0.285D+00 0.488D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.21D-06 DE=-5.74D-09 OVMax= 8.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 9.98D-01 3.88D-01 5.84D-01 6.00D-01 CP: 5.98D-01 E= -4630.00911348851 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00911348851 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 6.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.128D-01 0.140D-01 0.475D-01 0.144D+00 0.348D+00 Coeff-Com: 0.434D+00 Coeff: -0.763D-04 0.128D-01 0.140D-01 0.475D-01 0.144D+00 0.348D+00 Coeff: 0.434D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=7.39D-07 DE=-1.82D-12 OVMax= 3.77D-06 SCF Done: E(RB97D) = -4630.00911349 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0026 KE= 4.617920701600D+03 PE=-2.974632091489D+04 EE= 1.109154608562D+04 Leave Link 502 at Fri Feb 5 13:01:48 2016, MaxMem= 2147483648 cpu: 5264.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 13:01:50 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 13:01:50 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 13:04:27 2016, MaxMem= 2147483648 cpu: 1244.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.10797794D-02 1.22511539D-01 3.70242264D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000027707 -0.000059200 -0.000003366 2 15 -0.000006585 0.000048539 -0.000008973 3 6 0.000007831 0.000000267 0.000031651 4 6 -0.000002065 0.000009572 -0.000010878 5 6 -0.000004894 0.000015449 -0.000022036 6 1 0.000008051 0.000006702 -0.000012964 7 6 -0.000000498 0.000004304 -0.000001791 8 6 0.000011625 0.000006875 -0.000014686 9 1 -0.000002959 -0.000010817 -0.000006138 10 6 0.000005052 0.000012611 0.000012378 11 6 0.000034240 0.000034150 -0.000012504 12 1 0.000007730 0.000018700 0.000001201 13 6 -0.000011558 0.000013101 0.000023218 14 1 -0.000007741 0.000009618 0.000007283 15 1 0.000001054 -0.000006417 0.000000237 16 1 -0.000009376 -0.000007527 -0.000008498 17 6 -0.000010924 -0.000035475 0.000056024 18 1 0.000002185 0.000001394 0.000000214 19 1 -0.000001726 -0.000007835 0.000000464 20 1 -0.000001825 -0.000009609 -0.000009963 21 6 -0.000005055 0.000000581 -0.000034819 22 1 -0.000010033 0.000004008 0.000006306 23 6 0.000032621 -0.000000605 0.000026925 24 1 -0.000001821 0.000000261 -0.000010348 25 1 0.000007845 -0.000017720 -0.000001681 26 1 -0.000005049 0.000001583 -0.000013314 27 6 0.000009547 -0.000001390 -0.000001209 28 1 0.000004516 -0.000007300 -0.000005729 29 1 -0.000003973 0.000001426 0.000001030 30 1 -0.000000565 -0.000001838 -0.000007128 31 6 0.000008920 -0.000031072 -0.000008458 32 6 0.000015717 0.000008747 0.000003525 33 6 -0.000031077 0.000006320 0.000014339 34 1 -0.000003316 0.000009915 -0.000000669 35 6 0.000027050 0.000004882 -0.000004519 36 6 0.000004015 -0.000001886 -0.000018142 37 1 0.000009078 0.000000105 0.000002356 38 6 -0.000025668 -0.000000505 0.000014908 39 6 0.000008995 -0.000028309 -0.000004591 40 1 -0.000009594 -0.000003772 0.000001086 41 6 -0.000029037 0.000005668 0.000010632 42 1 -0.000000448 0.000001945 0.000004780 43 1 -0.000006924 0.000002179 -0.000008549 44 1 0.000012565 0.000003618 -0.000003930 45 6 0.000014823 0.000004174 0.000007867 46 1 -0.000000438 0.000003710 -0.000007016 47 1 -0.000008125 -0.000000098 -0.000001908 48 1 0.000002147 -0.000005394 0.000002881 49 6 -0.000002790 -0.000013054 -0.000012284 50 1 -0.000023945 -0.000003883 -0.000010034 51 6 0.000004679 -0.000001048 0.000015649 52 1 0.000002194 -0.000001146 0.000000246 53 1 0.000012247 -0.000007226 0.000002479 54 1 -0.000001280 -0.000002097 -0.000004330 55 6 -0.000006097 -0.000002455 0.000002953 56 1 0.000000876 0.000012985 -0.000003440 57 1 -0.000005531 0.000001456 0.000009836 58 1 -0.000010059 0.000001024 -0.000009697 59 6 0.000018665 -0.000008626 0.000064468 60 6 -0.000024674 -0.000000311 0.000012821 61 6 -0.000006222 0.000030137 -0.000034364 62 1 -0.000004768 0.000005968 -0.000000887 63 6 0.000012200 -0.000011847 0.000012832 64 6 0.000034079 -0.000010663 0.000025803 65 1 -0.000009304 -0.000018200 0.000003027 66 6 0.000012698 0.000082074 -0.000039052 67 6 0.000006942 0.000007373 -0.000034309 68 1 -0.000010791 -0.000011468 -0.000004309 69 6 -0.000006798 -0.000000029 -0.000004528 70 1 0.000001571 -0.000000956 0.000000514 71 1 -0.000002114 0.000002501 -0.000008179 72 1 0.000001090 0.000006778 0.000006586 73 6 -0.000009133 -0.000009997 0.000002768 74 1 -0.000007060 -0.000006331 0.000001040 75 1 0.000004115 0.000001860 0.000009250 76 1 0.000005382 -0.000005505 -0.000000909 77 6 -0.000090861 -0.000141938 -0.000024016 78 1 0.000014909 0.000007021 0.000006487 79 6 -0.000003975 0.000020791 -0.000039545 80 1 0.000001158 0.000001165 0.000013530 81 1 0.000015509 -0.000007490 0.000016276 82 1 -0.000005222 0.000000186 0.000012168 83 6 -0.000007061 0.000030371 -0.000005523 84 1 0.000008061 -0.000008024 0.000003810 85 1 0.000026006 0.000005259 0.000002019 86 1 -0.000001908 -0.000003422 0.000006796 87 6 -0.000016982 0.000008114 0.000003819 88 6 0.000006221 -0.000020021 0.000008426 89 6 -0.000000432 0.000008122 -0.000005013 90 1 0.000004871 0.000011040 -0.000005578 91 6 0.000003431 0.000017547 0.000006470 92 6 0.000005583 -0.000019510 -0.000001672 93 1 -0.000008047 -0.000001975 0.000013480 94 6 0.000009133 0.000008540 0.000005474 95 6 0.000021028 0.000005377 -0.000018051 96 1 -0.000003156 -0.000004634 0.000006631 97 6 -0.000015783 -0.000002213 0.000008011 98 1 -0.000008396 -0.000004050 0.000014591 99 1 0.000001256 0.000021487 -0.000012449 100 1 0.000004136 0.000006788 -0.000005421 101 6 -0.000012883 0.000011479 -0.000018117 102 1 -0.000002903 0.000000931 -0.000001106 103 1 0.000001827 -0.000005260 0.000001596 104 1 -0.000002705 -0.000002959 0.000007758 105 6 -0.000011360 -0.000000848 0.000002709 106 1 0.000000872 -0.000003279 0.000002251 107 6 0.000011155 -0.000011780 0.000001931 108 1 -0.000003421 0.000000987 -0.000000299 109 1 -0.000005097 -0.000001518 0.000006133 110 1 0.000001915 0.000001985 0.000002360 111 6 -0.000003238 0.000000291 0.000000544 112 1 0.000003479 0.000008388 0.000006125 113 1 -0.000003255 -0.000006697 -0.000002821 114 1 0.000002342 0.000005078 -0.000007365 115 32 0.000023704 0.000034113 0.000017621 116 1 -0.000005950 0.000004453 -0.000000248 117 1 0.000002476 -0.000006536 -0.000009005 118 1 -0.000004942 0.000005364 -0.000008740 119 1 0.000000296 -0.000013666 -0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141938 RMS 0.000016458 Leave Link 716 at Fri Feb 5 13:04:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000274466 RMS 0.000028038 Search for a local minimum. Step number 30 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28038D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.53D-06 DEPred=-2.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4090D-02 4.3881D-02 Trust test= 1.00D+00 RLast= 1.46D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00219 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00232 0.00233 0.00233 0.00235 Eigenvalues --- 0.00238 0.00239 0.00257 0.00261 0.00297 Eigenvalues --- 0.00316 0.00378 0.00390 0.00428 0.00525 Eigenvalues --- 0.00546 0.00761 0.00901 0.00977 0.01115 Eigenvalues --- 0.01210 0.01239 0.01267 0.01314 0.01336 Eigenvalues --- 0.01372 0.01453 0.01499 0.01647 0.01718 Eigenvalues --- 0.01808 0.01938 0.02042 0.02065 0.02096 Eigenvalues --- 0.02115 0.02123 0.02130 0.02132 0.02143 Eigenvalues --- 0.02150 0.02167 0.02168 0.02173 0.02175 Eigenvalues --- 0.02182 0.02201 0.02208 0.02210 0.02227 Eigenvalues --- 0.02347 0.02512 0.02755 0.03365 0.03421 Eigenvalues --- 0.03562 0.03655 0.03708 0.03753 0.03830 Eigenvalues --- 0.03906 0.04109 0.04310 0.04496 0.04606 Eigenvalues --- 0.04830 0.04879 0.04886 0.04912 0.04952 Eigenvalues --- 0.05007 0.05066 0.05169 0.05267 0.05310 Eigenvalues --- 0.05354 0.05368 0.05379 0.05388 0.05398 Eigenvalues --- 0.05410 0.05419 0.05429 0.05436 0.05441 Eigenvalues --- 0.05444 0.05452 0.05458 0.05465 0.05493 Eigenvalues --- 0.05498 0.05538 0.05549 0.05560 0.05563 Eigenvalues --- 0.05566 0.05584 0.05592 0.05599 0.05604 Eigenvalues --- 0.05605 0.05611 0.05615 0.05632 0.05651 Eigenvalues --- 0.05654 0.05696 0.05702 0.05718 0.05906 Eigenvalues --- 0.05981 0.06096 0.06424 0.07307 0.07564 Eigenvalues --- 0.08876 0.09596 0.10273 0.11403 0.13592 Eigenvalues --- 0.14705 0.15345 0.15713 0.15873 0.15971 Eigenvalues --- 0.15984 0.15984 0.15987 0.15995 0.15995 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16007 0.16010 0.16012 0.16018 Eigenvalues --- 0.16026 0.16032 0.16042 0.16060 0.16080 Eigenvalues --- 0.16106 0.16111 0.16199 0.16220 0.16349 Eigenvalues --- 0.16429 0.16700 0.16912 0.16944 0.17175 Eigenvalues --- 0.17499 0.17817 0.18099 0.18263 0.18369 Eigenvalues --- 0.18405 0.18665 0.18977 0.19268 0.19867 Eigenvalues --- 0.20162 0.20448 0.21551 0.21754 0.22023 Eigenvalues --- 0.22064 0.22164 0.22200 0.22272 0.22798 Eigenvalues --- 0.23352 0.23461 0.23534 0.23641 0.24382 Eigenvalues --- 0.24430 0.24723 0.24739 0.24798 0.24839 Eigenvalues --- 0.25333 0.25794 0.26426 0.27952 0.28077 Eigenvalues --- 0.28134 0.28141 0.28193 0.28222 0.28253 Eigenvalues --- 0.28266 0.28341 0.28352 0.28391 0.28507 Eigenvalues --- 0.28523 0.28571 0.28708 0.28793 0.29022 Eigenvalues --- 0.29193 0.29220 0.29455 0.29851 0.30156 Eigenvalues --- 0.30264 0.30517 0.31047 0.31626 0.31753 Eigenvalues --- 0.32710 0.32983 0.33522 0.33696 0.33742 Eigenvalues --- 0.33791 0.33811 0.33827 0.33841 0.33849 Eigenvalues --- 0.33852 0.33867 0.33870 0.33871 0.33877 Eigenvalues --- 0.33879 0.33886 0.33893 0.33899 0.33906 Eigenvalues --- 0.33914 0.33921 0.33933 0.33938 0.33948 Eigenvalues --- 0.33951 0.33967 0.33979 0.33983 0.33988 Eigenvalues --- 0.33990 0.33997 0.34001 0.34027 0.34047 Eigenvalues --- 0.34061 0.34068 0.34099 0.34108 0.34151 Eigenvalues --- 0.34184 0.34215 0.34242 0.34257 0.34313 Eigenvalues --- 0.34324 0.34381 0.34413 0.34451 0.34600 Eigenvalues --- 0.34668 0.34689 0.34843 0.34934 0.34980 Eigenvalues --- 0.34992 0.34996 0.35011 0.35028 0.35054 Eigenvalues --- 0.35102 0.35125 0.35194 0.35293 0.35324 Eigenvalues --- 0.35370 0.35596 0.36578 0.36675 0.37230 Eigenvalues --- 0.38538 0.39486 0.40328 0.41433 0.41673 Eigenvalues --- 0.42471 0.43039 0.43067 0.43744 0.44254 Eigenvalues --- 0.44975 0.45324 0.45373 0.45515 0.45545 Eigenvalues --- 0.45673 0.45714 0.46193 0.46803 0.46894 Eigenvalues --- 0.47012 0.47100 0.47761 0.48426 0.59742 Eigenvalues --- 0.64587 0.76274 0.94007 1.08279 1.39863 Eigenvalues --- 3.35798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.22977823D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -4.27D-07 SmlDif= 1.00D-05 RMS Error= 0.4216845519D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.95003 0.02375 0.06244 -0.01135 -0.02486 Iteration 1 RMS(Cart)= 0.00125013 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 5.29D-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 3.51767 -0.00001 0.00000 0.00001 0.00001 3.51767 R2 3.51640 0.00005 0.00000 0.00019 0.00019 3.51659 R3 4.54817 -0.00004 -0.00001 -0.00014 -0.00015 4.54802 R4 3.52348 -0.00006 0.00000 -0.00018 -0.00019 3.52329 R5 3.57604 -0.00005 0.00000 -0.00023 -0.00023 3.57581 R6 4.64349 -0.00004 0.00002 -0.00052 -0.00050 4.64298 R7 2.70662 0.00002 0.00000 -0.00004 -0.00004 2.70658 R8 2.68572 -0.00005 0.00000 -0.00007 -0.00007 2.68565 R9 2.64351 -0.00002 0.00000 -0.00001 -0.00001 2.64349 R10 2.90423 -0.00005 0.00000 -0.00008 -0.00008 2.90415 R11 2.05400 0.00001 0.00000 0.00000 0.00000 2.05400 R12 2.63435 0.00001 0.00000 0.00001 0.00001 2.63437 R13 2.62367 0.00001 0.00000 0.00002 0.00002 2.62369 R14 2.05796 -0.00001 0.00000 -0.00002 -0.00002 2.05794 R15 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 R16 2.65474 -0.00003 0.00000 -0.00004 -0.00003 2.65471 R17 2.88672 0.00002 0.00000 -0.00006 -0.00006 2.88666 R18 2.07429 0.00000 0.00000 0.00001 0.00001 2.07430 R19 2.91733 0.00001 0.00000 0.00001 0.00001 2.91734 R20 2.91598 -0.00005 0.00001 -0.00012 -0.00012 2.91587 R21 2.06840 -0.00001 0.00000 -0.00002 -0.00002 2.06839 R22 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07708 R23 2.07650 0.00000 0.00000 0.00003 0.00003 2.07653 R24 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R25 2.07471 0.00000 0.00000 -0.00002 -0.00002 2.07470 R26 2.07147 -0.00001 0.00000 -0.00005 -0.00005 2.07143 R27 2.06995 -0.00001 0.00000 -0.00003 -0.00002 2.06993 R28 2.91955 0.00002 0.00000 0.00007 0.00007 2.91962 R29 2.91438 -0.00001 0.00000 -0.00001 -0.00001 2.91437 R30 2.06927 0.00000 0.00000 0.00000 0.00000 2.06927 R31 2.07202 0.00002 0.00000 0.00002 0.00002 2.07203 R32 2.07391 -0.00001 0.00000 0.00000 0.00000 2.07391 R33 2.07722 -0.00001 0.00000 -0.00002 -0.00001 2.07721 R34 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R35 2.06204 0.00001 0.00000 0.00004 0.00003 2.06207 R36 2.70148 0.00000 0.00000 0.00007 0.00008 2.70156 R37 2.69361 0.00006 0.00000 0.00006 0.00006 2.69367 R38 2.64958 -0.00001 0.00000 0.00001 0.00001 2.64959 R39 2.86561 -0.00002 0.00000 -0.00012 -0.00012 2.86549 R40 2.05307 -0.00001 0.00000 -0.00002 -0.00002 2.05305 R41 2.63143 -0.00004 0.00000 -0.00009 -0.00009 2.63134 R42 2.62713 -0.00003 0.00000 -0.00003 -0.00003 2.62710 R43 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R44 2.05670 -0.00001 0.00000 0.00000 0.00000 2.05670 R45 2.64888 -0.00001 0.00000 -0.00007 -0.00007 2.64881 R46 2.88725 0.00001 0.00001 -0.00010 -0.00009 2.88716 R47 2.11939 -0.00001 0.00000 0.00005 0.00005 2.11944 R48 2.89916 -0.00002 0.00001 -0.00006 -0.00005 2.89910 R49 2.91936 0.00000 0.00000 -0.00002 -0.00002 2.91934 R50 2.06496 0.00000 0.00000 0.00001 0.00001 2.06497 R51 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06971 R52 2.07682 -0.00001 0.00000 -0.00001 -0.00001 2.07681 R53 2.07595 0.00000 0.00000 0.00001 0.00001 2.07596 R54 2.07433 -0.00001 0.00000 -0.00001 -0.00001 2.07432 R55 2.07224 -0.00001 0.00000 -0.00001 -0.00001 2.07223 R56 2.05560 -0.00001 -0.00001 0.00002 0.00002 2.05562 R57 2.91589 -0.00002 0.00000 -0.00006 -0.00005 2.91584 R58 2.91008 0.00001 0.00000 -0.00002 -0.00003 2.91005 R59 2.07461 0.00000 0.00000 0.00002 0.00001 2.07462 R60 2.07643 -0.00001 0.00000 -0.00002 -0.00002 2.07641 R61 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 R62 2.07597 -0.00001 0.00000 0.00001 0.00001 2.07598 R63 2.07542 0.00000 0.00000 0.00003 0.00003 2.07544 R64 2.06793 -0.00001 0.00000 -0.00002 -0.00001 2.06791 R65 2.68419 -0.00006 0.00000 -0.00012 -0.00012 2.68407 R66 2.69189 -0.00003 0.00000 -0.00005 -0.00005 2.69184 R67 2.65103 0.00001 0.00000 0.00002 0.00002 2.65105 R68 2.89060 -0.00001 0.00000 -0.00003 -0.00003 2.89056 R69 2.05781 -0.00001 0.00000 0.00000 0.00000 2.05780 R70 2.62783 -0.00002 0.00000 -0.00006 -0.00006 2.62777 R71 2.63784 0.00001 0.00000 0.00005 0.00005 2.63789 R72 2.05748 -0.00001 0.00000 -0.00001 -0.00001 2.05747 R73 2.05427 -0.00001 0.00000 -0.00004 -0.00004 2.05423 R74 2.64598 0.00000 0.00000 0.00003 0.00003 2.64601 R75 2.87799 0.00002 0.00000 0.00005 0.00005 2.87805 R76 2.06440 0.00001 0.00000 0.00002 0.00002 2.06442 R77 2.90803 -0.00001 0.00000 -0.00003 -0.00002 2.90801 R78 2.91771 0.00000 0.00000 -0.00004 -0.00003 2.91767 R79 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 R80 2.07623 -0.00001 0.00000 -0.00001 -0.00001 2.07622 R81 2.07671 0.00000 0.00000 0.00002 0.00001 2.07673 R82 2.07509 -0.00001 0.00000 0.00000 -0.00001 2.07508 R83 2.07674 0.00000 0.00000 0.00002 0.00002 2.07676 R84 2.07429 -0.00001 0.00000 -0.00001 -0.00001 2.07428 R85 2.10781 -0.00001 0.00000 -0.00003 -0.00002 2.10779 R86 2.91336 0.00000 0.00000 -0.00011 -0.00011 2.91325 R87 2.89954 0.00001 -0.00001 0.00016 0.00015 2.89969 R88 2.07079 0.00001 0.00000 0.00002 0.00002 2.07081 R89 2.06739 -0.00002 0.00001 -0.00009 -0.00008 2.06731 R90 2.07670 0.00000 0.00000 0.00004 0.00003 2.07673 R91 2.07541 0.00000 0.00000 0.00003 0.00003 2.07544 R92 2.07078 -0.00003 0.00000 -0.00005 -0.00005 2.07073 R93 2.07349 -0.00001 0.00000 0.00000 0.00000 2.07349 R94 2.69565 -0.00004 0.00000 0.00002 0.00002 2.69567 R95 2.70049 -0.00002 0.00000 0.00004 0.00003 2.70053 R96 2.64534 -0.00002 0.00000 -0.00002 -0.00002 2.64532 R97 2.88472 -0.00001 0.00000 -0.00004 -0.00004 2.88468 R98 2.05704 -0.00001 0.00000 -0.00002 -0.00002 2.05702 R99 2.62828 -0.00001 0.00000 -0.00002 -0.00002 2.62826 R100 2.62818 -0.00001 0.00000 -0.00002 -0.00002 2.62816 R101 2.05801 -0.00001 0.00000 -0.00001 -0.00001 2.05801 R102 2.05645 -0.00002 0.00000 -0.00003 -0.00003 2.05642 R103 2.65413 0.00001 0.00000 0.00001 0.00001 2.65414 R104 2.89104 -0.00001 -0.00001 0.00005 0.00004 2.89109 R105 2.06593 0.00000 0.00000 -0.00003 -0.00003 2.06590 R106 2.90842 0.00000 0.00000 0.00002 0.00002 2.90845 R107 2.91408 -0.00002 0.00000 -0.00008 -0.00008 2.91400 R108 2.07108 -0.00001 0.00000 0.00000 0.00000 2.07108 R109 2.07511 -0.00001 0.00000 -0.00004 -0.00004 2.07507 R110 2.07702 0.00000 0.00000 0.00001 0.00001 2.07703 R111 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R112 2.07626 0.00000 0.00000 0.00001 0.00001 2.07627 R113 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 R114 2.06223 0.00000 0.00000 0.00002 0.00002 2.06226 R115 2.91718 0.00000 0.00000 0.00001 0.00001 2.91719 R116 2.91555 0.00000 0.00000 -0.00001 -0.00001 2.91554 R117 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R118 2.07553 -0.00001 0.00000 -0.00001 -0.00001 2.07552 R119 2.07642 0.00000 0.00000 0.00001 0.00001 2.07643 R120 2.07550 -0.00001 0.00000 -0.00001 0.00000 2.07549 R121 2.07597 0.00000 0.00000 0.00001 0.00001 2.07598 R122 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07270 A1 1.87598 0.00000 0.00001 0.00007 0.00008 1.87606 A2 1.97831 -0.00021 0.00003 -0.00040 -0.00037 1.97794 A3 2.00552 0.00012 0.00000 0.00035 0.00035 2.00587 A4 1.79390 0.00006 -0.00001 -0.00021 -0.00022 1.79369 A5 1.86864 -0.00003 -0.00002 0.00050 0.00048 1.86912 A6 1.57272 0.00005 -0.00002 -0.00043 -0.00045 1.57227 A7 2.01380 0.00020 0.00000 0.00016 0.00016 2.01396 A8 2.17972 -0.00021 0.00000 -0.00012 -0.00011 2.17961 A9 2.08492 0.00001 0.00000 0.00000 0.00000 2.08492 A10 2.07762 -0.00002 0.00000 0.00000 0.00001 2.07763 A11 2.14728 0.00012 0.00000 0.00010 0.00009 2.14738 A12 2.05814 -0.00010 0.00000 -0.00010 -0.00010 2.05804 A13 2.08720 -0.00001 0.00000 -0.00001 -0.00001 2.08719 A14 2.11776 0.00000 0.00000 -0.00003 -0.00003 2.11774 A15 2.07822 0.00001 0.00000 0.00003 0.00003 2.07826 A16 2.08364 0.00000 0.00000 -0.00001 -0.00001 2.08363 A17 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A18 2.10072 0.00000 0.00000 0.00001 0.00001 2.10073 A19 2.08248 0.00002 0.00000 0.00009 0.00009 2.08256 A20 2.12541 -0.00001 0.00000 -0.00001 -0.00001 2.12540 A21 2.07530 0.00000 0.00000 -0.00008 -0.00008 2.07522 A22 2.07191 0.00002 0.00000 -0.00001 -0.00001 2.07190 A23 2.17562 -0.00011 0.00001 -0.00005 -0.00004 2.17558 A24 2.03543 0.00010 -0.00001 0.00006 0.00005 2.03548 A25 1.88289 0.00002 -0.00001 0.00018 0.00018 1.88306 A26 1.94826 0.00000 0.00001 -0.00022 -0.00021 1.94805 A27 1.98596 -0.00004 -0.00001 -0.00003 -0.00003 1.98593 A28 1.87135 0.00000 0.00000 0.00013 0.00013 1.87147 A29 1.86653 0.00000 0.00000 -0.00001 0.00000 1.86653 A30 1.90350 0.00002 0.00000 -0.00004 -0.00004 1.90346 A31 1.93999 0.00000 0.00000 0.00005 0.00005 1.94003 A32 1.92125 0.00000 0.00000 -0.00004 -0.00003 1.92122 A33 1.92145 0.00002 -0.00001 0.00009 0.00009 1.92154 A34 1.88853 0.00000 0.00000 -0.00004 -0.00004 1.88850 A35 1.90047 -0.00001 0.00000 -0.00009 -0.00009 1.90038 A36 1.89111 -0.00001 0.00000 0.00003 0.00002 1.89113 A37 1.94626 0.00001 -0.00001 0.00010 0.00009 1.94636 A38 1.90379 -0.00001 0.00001 -0.00010 -0.00010 1.90370 A39 1.95790 -0.00001 0.00000 0.00004 0.00003 1.95793 A40 1.87242 0.00000 0.00000 -0.00003 -0.00002 1.87240 A41 1.88691 0.00000 0.00000 0.00002 0.00001 1.88693 A42 1.89394 0.00001 0.00000 -0.00003 -0.00002 1.89392 A43 1.88864 -0.00001 0.00001 -0.00003 -0.00002 1.88862 A44 1.93386 0.00002 0.00000 -0.00004 -0.00004 1.93381 A45 1.96169 0.00000 0.00000 0.00003 0.00003 1.96172 A46 1.88546 -0.00001 0.00000 0.00007 0.00007 1.88552 A47 1.89749 0.00000 0.00001 -0.00005 -0.00005 1.89745 A48 1.89494 0.00000 0.00000 0.00001 0.00001 1.89495 A49 1.94269 -0.00001 0.00000 -0.00001 -0.00001 1.94268 A50 1.91078 0.00000 0.00000 0.00003 0.00003 1.91080 A51 1.93758 -0.00001 0.00001 -0.00016 -0.00015 1.93742 A52 1.89500 0.00001 0.00000 0.00002 0.00002 1.89502 A53 1.90190 0.00001 0.00000 0.00003 0.00003 1.90193 A54 1.87414 0.00001 -0.00001 0.00011 0.00010 1.87424 A55 1.92057 0.00001 0.00000 0.00000 0.00000 1.92057 A56 1.91453 0.00000 0.00000 0.00001 0.00002 1.91454 A57 1.95606 -0.00001 0.00000 0.00001 0.00001 1.95607 A58 1.88549 0.00000 0.00000 -0.00004 -0.00004 1.88545 A59 1.89475 0.00000 0.00000 0.00004 0.00004 1.89479 A60 1.89084 0.00000 0.00000 -0.00002 -0.00002 1.89082 A61 2.14055 0.00000 0.00000 0.00009 0.00009 2.14064 A62 2.06873 0.00002 0.00000 0.00000 0.00000 2.06873 A63 2.07130 -0.00003 0.00000 -0.00009 -0.00009 2.07121 A64 2.08215 0.00000 0.00000 -0.00001 -0.00001 2.08215 A65 2.13528 0.00002 0.00001 0.00014 0.00014 2.13543 A66 2.06011 -0.00003 -0.00001 -0.00013 -0.00014 2.05997 A67 2.08154 -0.00001 0.00000 -0.00007 -0.00007 2.08148 A68 2.11945 0.00002 0.00000 0.00005 0.00005 2.11950 A69 2.08174 -0.00001 0.00000 0.00002 0.00001 2.08176 A70 2.07761 0.00000 0.00000 -0.00002 -0.00002 2.07758 A71 2.09976 0.00000 0.00000 0.00004 0.00004 2.09980 A72 2.10502 0.00000 0.00000 -0.00003 -0.00002 2.10499 A73 2.08863 -0.00001 0.00000 0.00000 0.00000 2.08863 A74 2.12594 0.00001 0.00000 0.00002 0.00002 2.12596 A75 2.06862 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-2.03918 D180 3.04751 0.00002 -0.00001 0.00118 0.00117 3.04868 D181 -1.15117 0.00001 -0.00003 0.00110 0.00108 -1.15010 D182 1.02469 0.00002 -0.00002 0.00117 0.00115 1.02583 D183 0.06568 -0.00001 -0.00002 -0.00016 -0.00018 0.06550 D184 -3.12063 0.00001 0.00001 0.00012 0.00013 -3.12050 D185 -3.06378 -0.00001 -0.00006 -0.00016 -0.00022 -3.06400 D186 0.03310 0.00000 -0.00002 0.00012 0.00009 0.03319 D187 3.05926 0.00001 0.00004 0.00044 0.00048 3.05973 D188 -0.06488 0.00000 0.00004 -0.00003 0.00001 -0.06487 D189 -0.03775 0.00000 0.00000 0.00017 0.00017 -0.03758 D190 3.12130 -0.00001 0.00001 -0.00030 -0.00029 3.12100 D191 -0.04460 0.00001 -0.00001 0.00047 0.00045 -0.04415 D192 2.96607 0.00001 0.00008 0.00049 0.00057 2.96665 D193 3.11452 0.00000 -0.00001 0.00000 -0.00001 3.11450 D194 -0.15800 0.00001 0.00009 0.00002 0.00011 -0.15789 D195 -0.72857 0.00000 0.00010 -0.00122 -0.00112 -0.72970 D196 1.28868 0.00001 0.00011 -0.00074 -0.00063 1.28805 D197 -2.78479 0.00000 0.00012 -0.00133 -0.00120 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0.98114 0.00000 -0.00004 0.00063 0.00059 0.98173 D235 -1.08903 0.00000 -0.00003 0.00056 0.00053 -1.08849 D236 3.09132 -0.00001 -0.00002 0.00050 0.00047 3.09179 D237 3.09136 0.00000 -0.00003 0.00030 0.00027 3.09163 D238 -0.08974 0.00000 -0.00006 0.00026 0.00020 -0.08954 D239 -0.02778 0.00000 -0.00001 0.00011 0.00010 -0.02768 D240 3.07430 0.00000 -0.00004 0.00007 0.00003 3.07434 D241 -3.09322 0.00000 0.00003 -0.00020 -0.00016 -3.09338 D242 0.09732 0.00001 0.00005 -0.00025 -0.00020 0.09712 D243 0.02384 0.00000 0.00001 0.00002 0.00003 0.02387 D244 -3.06881 0.00000 0.00003 -0.00004 -0.00001 -3.06881 D245 -3.13998 0.00000 0.00000 -0.00029 -0.00029 -3.14027 D246 0.01157 0.00000 0.00000 -0.00012 -0.00012 0.01145 D247 0.03871 0.00000 0.00003 -0.00025 -0.00023 0.03848 D248 -3.09292 0.00000 0.00003 -0.00009 -0.00006 -3.09298 D249 -0.09714 -0.00001 -0.00004 -0.00072 -0.00075 -0.09789 D250 1.95734 -0.00002 -0.00002 -0.00080 -0.00082 1.95651 D251 -2.14502 -0.00001 -0.00004 -0.00078 -0.00082 -2.14584 D252 3.00601 -0.00001 -0.00007 -0.00075 -0.00082 3.00519 D253 -1.22270 -0.00001 -0.00005 -0.00084 -0.00089 -1.22359 D254 0.95812 -0.00001 -0.00007 -0.00081 -0.00088 0.95724 D255 0.00884 0.00000 0.00001 0.00001 0.00002 0.00885 D256 3.14098 0.00000 -0.00001 0.00012 0.00012 3.14109 D257 -3.12272 0.00000 0.00001 0.00017 0.00018 -3.12254 D258 0.00942 0.00000 -0.00001 0.00029 0.00029 0.00971 D259 3.11461 0.00000 -0.00001 0.00014 0.00012 3.11473 D260 -0.01279 0.00000 -0.00001 0.00012 0.00012 -0.01267 D261 -0.01754 0.00000 0.00000 0.00002 0.00002 -0.01752 D262 3.13824 0.00000 0.00001 0.00001 0.00001 3.13826 D263 -0.00377 0.00000 0.00000 -0.00013 -0.00014 -0.00391 D264 3.09345 0.00000 -0.00002 -0.00009 -0.00011 3.09334 D265 -3.13127 0.00000 0.00001 -0.00015 -0.00014 -3.13141 D266 -0.03405 0.00000 -0.00001 -0.00010 -0.00012 -0.03416 D267 -0.10675 0.00000 -0.00003 0.00008 0.00005 -0.10670 D268 1.94143 -0.00001 -0.00003 -0.00001 -0.00004 1.94139 D269 -2.18954 -0.00001 -0.00003 0.00003 0.00000 -2.18954 D270 3.08239 0.00000 -0.00001 0.00003 0.00002 3.08241 D271 -1.15262 0.00000 -0.00001 -0.00006 -0.00007 -1.15268 D272 0.99961 0.00000 -0.00001 -0.00002 -0.00003 0.99958 D273 -1.04713 0.00000 -0.00011 0.00049 0.00039 -1.04674 D274 -3.14004 0.00001 -0.00011 0.00055 0.00044 -3.13960 D275 1.05908 0.00000 -0.00010 0.00053 0.00042 1.05950 D276 1.00781 0.00000 -0.00009 0.00046 0.00036 1.00817 D277 -1.08511 0.00001 -0.00009 0.00052 0.00042 -1.08469 D278 3.11401 0.00000 -0.00009 0.00049 0.00040 3.11441 D279 3.04482 -0.00001 -0.00008 0.00036 0.00028 3.04511 D280 0.95191 0.00000 -0.00008 0.00042 0.00034 0.95225 D281 -1.13216 0.00000 -0.00008 0.00040 0.00032 -1.13184 D282 -1.16332 -0.00001 0.00002 0.00034 0.00037 -1.16295 D283 3.03465 0.00000 0.00002 0.00045 0.00047 3.03512 D284 0.94114 -0.00001 0.00002 0.00042 0.00044 0.94157 D285 3.06862 -0.00001 0.00002 0.00026 0.00028 3.06890 D286 0.98340 0.00000 0.00002 0.00036 0.00038 0.98378 D287 -1.11011 0.00000 0.00002 0.00033 0.00035 -1.10976 D288 1.02863 0.00001 0.00000 0.00038 0.00038 1.02901 D289 -1.05659 0.00002 0.00000 0.00049 0.00048 -1.05611 D290 3.13308 0.00001 0.00000 0.00045 0.00045 3.13353 D291 -1.02868 0.00000 0.00004 -0.00034 -0.00030 -1.02898 D292 -3.11894 0.00001 0.00003 -0.00025 -0.00021 -3.11915 D293 1.08105 0.00000 0.00003 -0.00028 -0.00025 1.08080 D294 1.04617 0.00000 0.00004 -0.00042 -0.00038 1.04579 D295 -1.04409 0.00000 0.00003 -0.00033 -0.00030 -1.04439 D296 -3.12729 0.00000 0.00003 -0.00037 -0.00033 -3.12762 D297 3.07759 0.00000 0.00005 -0.00047 -0.00042 3.07717 D298 0.98734 0.00000 0.00004 -0.00038 -0.00034 0.98700 D299 -1.09586 0.00000 0.00004 -0.00042 -0.00038 -1.09624 D300 -1.13035 0.00000 0.00007 -0.00060 -0.00053 -1.13088 D301 3.07200 0.00001 0.00007 -0.00054 -0.00047 3.07153 D302 0.98356 0.00001 0.00007 -0.00053 -0.00047 0.98310 D303 3.05456 0.00000 0.00007 -0.00064 -0.00057 3.05399 D304 0.97373 0.00000 0.00007 -0.00059 -0.00052 0.97321 D305 -1.11471 0.00000 0.00007 -0.00058 -0.00051 -1.11522 D306 1.03415 -0.00001 0.00006 -0.00058 -0.00052 1.03363 D307 -1.04668 0.00000 0.00006 -0.00052 -0.00047 -1.04715 D308 -3.13512 -0.00001 0.00006 -0.00052 -0.00046 -3.13558 Item Value Threshold Converged? Maximum Force 0.000274 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.005292 0.000060 NO RMS Displacement 0.001250 0.000040 NO Predicted change in Energy=-5.800953D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 13:04:31 2016, MaxMem= 2147483648 cpu: 32.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 8.36D-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 -2.136774 -0.207227 0.953890 2 15 0 1.500481 -0.251145 -0.509763 3 6 0 -2.529379 -1.228525 -0.552061 4 6 0 -3.078630 -2.524841 -0.288885 5 6 0 -3.616459 -3.262403 -1.348884 6 1 0 -4.051539 -4.239674 -1.156371 7 6 0 -3.608605 -2.769288 -2.652779 8 6 0 -3.005390 -1.546587 -2.915051 9 1 0 -2.968531 -1.179351 -3.938351 10 6 0 -2.437344 -0.767620 -1.893275 11 6 0 -3.128882 -3.143828 1.116859 12 1 0 -2.281565 -2.746733 1.690666 13 6 0 -4.417073 -2.744743 1.868248 14 1 0 -4.446696 -1.666939 2.056622 15 1 0 -4.465712 -3.263876 2.835847 16 1 0 -5.300644 -3.027247 1.279210 17 6 0 -2.996511 -4.681128 1.125011 18 1 0 -3.907039 -5.165832 0.748162 19 1 0 -2.848605 -5.023020 2.157765 20 1 0 -2.150785 -5.026891 0.519417 21 6 0 -1.731892 0.517096 -2.323700 22 1 0 -1.216630 0.933426 -1.451356 23 6 0 -0.672933 0.224035 -3.409857 24 1 0 0.079595 -0.485703 -3.050655 25 1 0 -0.168315 1.156432 -3.689585 26 1 0 -1.140795 -0.180396 -4.316481 27 6 0 -2.714982 1.573160 -2.868401 28 1 0 -3.236923 1.181196 -3.752826 29 1 0 -2.162262 2.471938 -3.170732 30 1 0 -3.459825 1.862032 -2.125107 31 6 0 -2.827057 1.497300 0.669201 32 6 0 -2.080900 2.686537 0.938885 33 6 0 -2.636135 3.932901 0.616116 34 1 0 -2.055230 4.834246 0.790634 35 6 0 -3.929724 4.043304 0.112788 36 6 0 -4.700029 2.894403 -0.026203 37 1 0 -5.732178 2.975153 -0.361879 38 6 0 -4.185315 1.621314 0.254949 39 6 0 -0.768205 2.666254 1.697659 40 1 0 -0.156968 1.829442 1.268673 41 6 0 0.119507 3.912021 1.580986 42 1 0 0.256972 4.217835 0.540962 43 1 0 1.104837 3.693565 2.006384 44 1 0 -0.319912 4.748616 2.142078 45 6 0 -1.029400 2.355681 3.188255 46 1 0 -1.599851 3.185313 3.627696 47 1 0 -0.080967 2.251895 3.731035 48 1 0 -1.610934 1.435084 3.317854 49 6 0 -5.167986 0.455133 0.162182 50 1 0 -4.638085 -0.475376 0.353591 51 6 0 -6.240498 0.590886 1.263145 52 1 0 -5.775050 0.648523 2.255765 53 1 0 -6.913492 -0.277417 1.241624 54 1 0 -6.842111 1.497849 1.114824 55 6 0 -5.817340 0.312548 -1.226847 56 1 0 -6.394649 1.208593 -1.492663 57 1 0 -6.503793 -0.544771 -1.226321 58 1 0 -5.057712 0.144023 -1.996288 59 6 0 2.739449 -1.639108 -0.388612 60 6 0 4.016657 -1.470894 -0.986809 61 6 0 4.987434 -2.468860 -0.814447 62 1 0 5.974048 -2.320481 -1.250764 63 6 0 4.710568 -3.638670 -0.115490 64 6 0 3.416128 -3.858736 0.358387 65 1 0 3.180166 -4.805776 0.837051 66 6 0 2.415479 -2.890693 0.209445 67 6 0 4.371816 -0.297121 -1.901063 68 1 0 3.489690 0.338365 -2.008040 69 6 0 5.512312 0.577597 -1.351332 70 1 0 5.238871 1.027260 -0.391818 71 1 0 5.740826 1.386159 -2.059231 72 1 0 6.424733 -0.018797 -1.211658 73 6 0 4.709181 -0.808065 -3.318439 74 1 0 5.615750 -1.427648 -3.311736 75 1 0 4.883520 0.043487 -3.990904 76 1 0 3.885738 -1.411411 -3.721888 77 6 0 0.973692 -3.261280 0.531060 78 1 0 0.471589 -2.361862 0.958893 79 6 0 0.238522 -3.597081 -0.781713 80 1 0 0.318301 -2.773004 -1.499602 81 1 0 -0.823831 -3.789620 -0.605311 82 1 0 0.695689 -4.490846 -1.228806 83 6 0 0.783283 -4.366459 1.578368 84 1 0 1.112950 -5.338563 1.187805 85 1 0 -0.279579 -4.454541 1.829979 86 1 0 1.348253 -4.149610 2.493642 87 6 0 2.480531 1.240445 0.118911 88 6 0 2.427772 2.416976 -0.685982 89 6 0 3.076380 3.582043 -0.259969 90 1 0 3.025504 4.471698 -0.885121 91 6 0 3.789156 3.617615 0.933784 92 6 0 3.864955 2.467090 1.711447 93 1 0 4.442591 2.483522 2.633546 94 6 0 3.230177 1.272058 1.335149 95 6 0 1.729779 2.470236 -2.042517 96 1 0 1.402237 1.455377 -2.283184 97 6 0 0.476655 3.363173 -2.009030 98 1 0 -0.257534 2.998306 -1.281717 99 1 0 -0.003261 3.379495 -2.996549 100 1 0 0.741661 4.396233 -1.743290 101 6 0 2.689024 2.916466 -3.164374 102 1 0 3.005904 3.959766 -3.031603 103 1 0 2.184595 2.838485 -4.137333 104 1 0 3.587303 2.287210 -3.185947 105 6 0 3.460968 0.076476 2.261381 106 1 0 2.874909 -0.772174 1.904639 107 6 0 4.939908 -0.365360 2.237746 108 1 0 5.252594 -0.640770 1.227097 109 1 0 5.076128 -1.237570 2.891199 110 1 0 5.590146 0.442460 2.601034 111 6 0 3.026554 0.368712 3.712666 112 1 0 3.643501 1.158670 4.161680 113 1 0 3.143427 -0.537586 4.322420 114 1 0 1.975547 0.679316 3.756704 115 32 0 0.189400 -0.270050 1.568065 116 1 0 4.289120 4.531249 1.252124 117 1 0 -4.051718 -3.349137 -3.461101 118 1 0 -4.343488 5.020729 -0.129369 119 1 0 5.481782 -4.394148 0.025539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760213 0.0494073 0.0413622 Leave Link 202 at Fri Feb 5 13:04:31 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.6197420754 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3432099295 Hartrees. Nuclear repulsion after empirical dispersion term = 9407.2765321459 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 13:04:31 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.78D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5796486735 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 13:10:51 2016, MaxMem= 2147483648 cpu: 3026.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 13:10:52 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000014 -0.000234 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. Leave Link 401 at Fri Feb 5 13:11:01 2016, MaxMem= 2147483648 cpu: 71.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00910940491 DIIS: error= 2.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00910940491 IErMin= 1 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 2.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.96D-04 OVMax= 5.35D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 E= -4630.00911385425 Delta-E= -0.000004449343 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911385425 IErMin= 2 ErrMin= 2.81D-06 ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 2.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01 0.986D+00 Coeff: 0.135D-01 0.986D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=5.13D-05 DE=-4.45D-06 OVMax= 2.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 9.72D-01 E= -4630.00911368549 Delta-E= 0.000000168759 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911385425 IErMin= 2 ErrMin= 2.81D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.691D+00 0.311D+00 Coeff: -0.124D-02 0.691D+00 0.311D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=4.61D-05 DE= 1.69D-07 OVMax= 2.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 9.91D-01 3.26D-01 E= -4630.00911388938 Delta-E= -0.000000203894 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911388938 IErMin= 4 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.415D+00 0.217D+00 0.370D+00 Coeff: -0.157D-02 0.415D+00 0.217D+00 0.370D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=9.89D-06 DE=-2.04D-07 OVMax= 4.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 9.91D-01 3.66D-01 4.73D-01 E= -4630.00911389912 Delta-E= -0.000000009735 Rises=F Damp=F DIIS: error= 7.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911389912 IErMin= 5 ErrMin= 7.40D-07 ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-03 0.196D+00 0.110D+00 0.275D+00 0.420D+00 Coeff: -0.883D-03 0.196D+00 0.110D+00 0.275D+00 0.420D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.96D-06 DE=-9.74D-09 OVMax= 1.43D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 9.91D-01 3.56D-01 5.42D-01 5.17D-01 E= -4630.00911390047 Delta-E= -0.000000001346 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911390047 IErMin= 6 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03 0.875D-01 0.508D-01 0.151D+00 0.316D+00 0.395D+00 Coeff: -0.421D-03 0.875D-01 0.508D-01 0.151D+00 0.316D+00 0.395D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.50D-06 DE=-1.35D-09 OVMax= 6.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.49D-09 CP: 1.00D+00 9.91D-01 3.58D-01 5.23D-01 5.97D-01 CP: 5.41D-01 E= -4630.00911390044 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4630.00911390047 IErMin= 7 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.246D-01 0.152D-01 0.548D-01 0.146D+00 0.293D+00 Coeff-Com: 0.466D+00 Coeff: -0.127D-03 0.246D-01 0.152D-01 0.548D-01 0.146D+00 0.293D+00 Coeff: 0.466D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=7.02D-07 DE= 2.18D-11 OVMax= 2.80D-06 SCF Done: E(RB97D) = -4630.00911390 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0026 KE= 4.617922438469D+03 PE=-2.974718526401D+04 EE= 1.109197717949D+04 Leave Link 502 at Fri Feb 5 13:22:03 2016, MaxMem= 2147483648 cpu: 5258.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 13:22:05 2016, MaxMem= 2147483648 cpu: 15.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 13:22:05 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 13:24:41 2016, MaxMem= 2147483648 cpu: 1245.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.17095612D-02 1.22081245D-01 3.71998182D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007794 -0.000072593 0.000007864 2 15 -0.000027148 0.000022531 0.000037429 3 6 0.000031889 -0.000004535 0.000007654 4 6 0.000000405 0.000009015 -0.000004227 5 6 -0.000006833 0.000004846 -0.000000338 6 1 0.000003262 -0.000004382 0.000001521 7 6 0.000001958 -0.000000569 -0.000005957 8 6 0.000004904 0.000010065 -0.000005259 9 1 -0.000007419 0.000003897 -0.000005787 10 6 -0.000014423 0.000001220 0.000017636 11 6 -0.000011516 0.000010792 -0.000006521 12 1 0.000001165 0.000007503 0.000003851 13 6 -0.000012305 0.000010432 0.000006180 14 1 -0.000000335 0.000000649 0.000004846 15 1 -0.000005731 -0.000002697 -0.000005240 16 1 0.000005484 -0.000001586 -0.000006809 17 6 -0.000010949 -0.000012729 0.000024997 18 1 0.000003449 -0.000002625 -0.000010072 19 1 0.000001486 0.000000231 -0.000004495 20 1 -0.000001481 -0.000000732 -0.000004546 21 6 -0.000003720 -0.000011898 -0.000017887 22 1 -0.000002620 0.000006028 0.000007034 23 6 0.000009636 -0.000004349 0.000022457 24 1 -0.000007407 0.000000774 -0.000006858 25 1 -0.000001786 -0.000007692 0.000003311 26 1 0.000012095 -0.000007875 -0.000006419 27 6 0.000001637 -0.000004468 -0.000000253 28 1 -0.000001605 -0.000003344 -0.000003303 29 1 -0.000004843 0.000003259 -0.000001207 30 1 0.000008989 0.000005842 0.000008350 31 6 0.000001541 -0.000042855 -0.000021005 32 6 -0.000024868 0.000005730 -0.000000477 33 6 -0.000019499 0.000009503 0.000007846 34 1 -0.000008781 0.000005129 0.000006320 35 6 0.000003620 -0.000002597 0.000003981 36 6 -0.000008630 -0.000022818 -0.000008819 37 1 0.000007617 -0.000001423 -0.000006447 38 6 0.000012550 0.000022384 0.000011838 39 6 0.000070032 0.000062390 0.000029922 40 1 -0.000030319 -0.000014856 -0.000026880 41 6 -0.000012820 0.000005552 -0.000004701 42 1 0.000000090 0.000001945 -0.000001361 43 1 0.000002334 -0.000003210 -0.000004750 44 1 0.000011173 0.000001735 -0.000006692 45 6 0.000002219 0.000000905 0.000010753 46 1 -0.000002289 0.000003207 -0.000005437 47 1 -0.000002750 -0.000000543 0.000002381 48 1 0.000000520 -0.000001520 -0.000004777 49 6 -0.000005621 0.000009482 -0.000008474 50 1 -0.000003003 0.000002046 -0.000009148 51 6 0.000000389 0.000005646 0.000000883 52 1 -0.000003993 -0.000001739 0.000001212 53 1 0.000003671 -0.000003339 0.000002552 54 1 -0.000003207 0.000002331 -0.000005907 55 6 -0.000012471 0.000008678 0.000012697 56 1 0.000008555 0.000010416 -0.000009454 57 1 -0.000001005 -0.000004041 0.000003992 58 1 -0.000001534 -0.000001135 0.000002963 59 6 0.000027189 -0.000029909 0.000004105 60 6 -0.000004900 -0.000005648 0.000005456 61 6 0.000000075 0.000017807 0.000018902 62 1 0.000000452 -0.000001371 -0.000000540 63 6 -0.000015848 -0.000002523 0.000007194 64 6 0.000003128 -0.000031320 -0.000004848 65 1 0.000004085 -0.000000500 0.000004124 66 6 0.000023068 0.000073886 -0.000000030 67 6 -0.000008741 0.000001331 0.000005026 68 1 0.000020044 0.000011615 0.000011663 69 6 0.000000581 0.000008142 -0.000006437 70 1 0.000007058 0.000002114 0.000007455 71 1 -0.000003708 0.000005699 -0.000002970 72 1 0.000001656 -0.000004055 -0.000000437 73 6 0.000002802 0.000006264 0.000000547 74 1 -0.000001228 0.000001174 -0.000003323 75 1 -0.000001223 0.000004568 0.000002200 76 1 -0.000000358 -0.000003206 -0.000000688 77 6 -0.000020892 -0.000008541 -0.000030036 78 1 -0.000000925 0.000025953 0.000010542 79 6 -0.000010772 0.000009008 0.000004172 80 1 -0.000004169 0.000001218 0.000006076 81 1 0.000012397 -0.000004551 0.000009870 82 1 -0.000002398 -0.000008749 0.000002641 83 6 0.000010292 -0.000003617 0.000007365 84 1 -0.000005963 -0.000015914 -0.000000603 85 1 0.000011491 0.000003935 0.000001008 86 1 0.000000266 -0.000005750 0.000007108 87 6 -0.000015333 -0.000029497 -0.000029043 88 6 0.000018081 -0.000026007 -0.000001277 89 6 0.000000308 0.000011808 0.000004157 90 1 -0.000004459 0.000004706 -0.000008291 91 6 0.000002542 0.000012803 -0.000009326 92 6 -0.000003699 -0.000010025 -0.000004792 93 1 -0.000001853 0.000007252 0.000001616 94 6 -0.000009324 0.000006576 -0.000003591 95 6 -0.000002977 0.000013918 -0.000024269 96 1 0.000000657 0.000006299 -0.000001624 97 6 -0.000002235 -0.000010792 -0.000003388 98 1 0.000007566 -0.000006158 0.000012592 99 1 0.000002806 0.000011076 -0.000002670 100 1 -0.000003768 0.000007222 0.000000007 101 6 -0.000005314 -0.000001443 -0.000001263 102 1 -0.000001165 0.000002590 0.000002415 103 1 0.000001749 0.000000840 -0.000002899 104 1 -0.000002475 -0.000000502 0.000002685 105 6 0.000010019 0.000001233 0.000007520 106 1 0.000017167 -0.000015092 -0.000011239 107 6 0.000011577 -0.000005448 0.000001203 108 1 -0.000005978 -0.000007655 -0.000012190 109 1 -0.000000114 -0.000000752 0.000001576 110 1 -0.000002187 0.000005640 -0.000000224 111 6 -0.000002020 -0.000016034 -0.000005839 112 1 0.000004844 -0.000003285 0.000010906 113 1 0.000000908 -0.000002291 0.000007658 114 1 0.000004300 0.000001645 -0.000009039 115 32 -0.000010388 -0.000016419 -0.000013323 116 1 -0.000001914 0.000003321 0.000001084 117 1 -0.000002116 -0.000004492 -0.000003603 118 1 -0.000001040 0.000004402 -0.000002933 119 1 -0.000005175 -0.000004518 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073886 RMS 0.000012390 Leave Link 716 at Fri Feb 5 13:24:41 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000169322 RMS 0.000019100 Search for a local minimum. Step number 31 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19100D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -4.12D-07 DEPred=-5.80D-07 R= 7.10D-01 Trust test= 7.10D-01 RLast= 8.89D-03 DXMaxT set to 5.00D-02 ITU= 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00223 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00233 0.00234 0.00234 Eigenvalues --- 0.00238 0.00241 0.00253 0.00263 0.00289 Eigenvalues --- 0.00316 0.00377 0.00392 0.00426 0.00527 Eigenvalues --- 0.00623 0.00761 0.00897 0.00979 0.01116 Eigenvalues --- 0.01208 0.01224 0.01264 0.01316 0.01332 Eigenvalues --- 0.01367 0.01426 0.01500 0.01651 0.01712 Eigenvalues --- 0.01774 0.01968 0.01999 0.02056 0.02095 Eigenvalues --- 0.02117 0.02123 0.02129 0.02135 0.02144 Eigenvalues --- 0.02155 0.02167 0.02172 0.02175 0.02182 Eigenvalues --- 0.02187 0.02202 0.02209 0.02220 0.02226 Eigenvalues --- 0.02393 0.02598 0.02752 0.03285 0.03418 Eigenvalues --- 0.03561 0.03657 0.03712 0.03730 0.03815 Eigenvalues --- 0.03903 0.04219 0.04324 0.04501 0.04576 Eigenvalues --- 0.04836 0.04879 0.04882 0.04912 0.04935 Eigenvalues --- 0.05010 0.05068 0.05181 0.05255 0.05315 Eigenvalues --- 0.05355 0.05368 0.05378 0.05386 0.05399 Eigenvalues --- 0.05409 0.05417 0.05425 0.05434 0.05441 Eigenvalues --- 0.05446 0.05449 0.05455 0.05465 0.05494 Eigenvalues --- 0.05503 0.05536 0.05550 0.05560 0.05564 Eigenvalues --- 0.05565 0.05589 0.05593 0.05599 0.05603 Eigenvalues --- 0.05608 0.05615 0.05617 0.05629 0.05647 Eigenvalues --- 0.05658 0.05694 0.05699 0.05719 0.05920 Eigenvalues --- 0.05948 0.06042 0.06416 0.07255 0.07501 Eigenvalues --- 0.08889 0.09450 0.10448 0.11363 0.13652 Eigenvalues --- 0.14612 0.15242 0.15747 0.15870 0.15936 Eigenvalues --- 0.15984 0.15985 0.15985 0.15995 0.15995 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16008 0.16011 0.16017 0.16018 Eigenvalues --- 0.16028 0.16032 0.16055 0.16059 0.16097 Eigenvalues --- 0.16108 0.16127 0.16211 0.16242 0.16322 Eigenvalues --- 0.16407 0.16715 0.16927 0.16948 0.17293 Eigenvalues --- 0.17545 0.17948 0.18190 0.18273 0.18365 Eigenvalues --- 0.18443 0.18693 0.19000 0.19311 0.19795 Eigenvalues --- 0.20140 0.20484 0.21532 0.21825 0.22013 Eigenvalues --- 0.22055 0.22145 0.22228 0.22287 0.22868 Eigenvalues --- 0.23347 0.23457 0.23524 0.23651 0.24393 Eigenvalues --- 0.24461 0.24723 0.24789 0.24828 0.24888 Eigenvalues --- 0.25335 0.25691 0.27846 0.27921 0.28092 Eigenvalues --- 0.28133 0.28179 0.28216 0.28238 0.28253 Eigenvalues --- 0.28301 0.28346 0.28363 0.28492 0.28518 Eigenvalues --- 0.28570 0.28656 0.28729 0.28984 0.29018 Eigenvalues --- 0.29187 0.29453 0.29741 0.29920 0.30260 Eigenvalues --- 0.30536 0.30932 0.31290 0.31712 0.31912 Eigenvalues --- 0.32686 0.32826 0.33558 0.33728 0.33789 Eigenvalues --- 0.33808 0.33827 0.33832 0.33841 0.33848 Eigenvalues --- 0.33855 0.33868 0.33870 0.33871 0.33876 Eigenvalues --- 0.33878 0.33888 0.33897 0.33905 0.33909 Eigenvalues --- 0.33921 0.33928 0.33936 0.33945 0.33950 Eigenvalues --- 0.33965 0.33976 0.33979 0.33985 0.33987 Eigenvalues --- 0.33997 0.34000 0.34024 0.34038 0.34058 Eigenvalues --- 0.34066 0.34096 0.34112 0.34137 0.34165 Eigenvalues --- 0.34186 0.34211 0.34253 0.34290 0.34313 Eigenvalues --- 0.34358 0.34385 0.34411 0.34467 0.34609 Eigenvalues --- 0.34661 0.34722 0.34848 0.34963 0.34984 Eigenvalues --- 0.34990 0.35000 0.35025 0.35036 0.35063 Eigenvalues --- 0.35104 0.35137 0.35176 0.35264 0.35330 Eigenvalues --- 0.35368 0.35504 0.36469 0.36586 0.37122 Eigenvalues --- 0.38533 0.39875 0.40452 0.41475 0.42092 Eigenvalues --- 0.42938 0.43041 0.43103 0.44004 0.44498 Eigenvalues --- 0.44922 0.45324 0.45446 0.45526 0.45566 Eigenvalues --- 0.45676 0.45927 0.46143 0.46805 0.46946 Eigenvalues --- 0.47055 0.47111 0.47812 0.52653 0.58539 Eigenvalues --- 0.64238 0.76522 1.01903 1.08782 1.41080 Eigenvalues --- 3.13418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.07975465D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.88D-06 SmlDif= 1.00D-05 RMS Error= 0.3024685594D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72217 0.38434 -0.03833 -0.06935 0.00117 Iteration 1 RMS(Cart)= 0.00091102 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 3.54D-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 3.51767 0.00001 -0.00002 -0.00004 -0.00006 3.51761 R2 3.51659 -0.00005 -0.00004 -0.00001 -0.00005 3.51654 R3 4.54802 0.00002 0.00003 -0.00021 -0.00019 4.54783 R4 3.52329 0.00006 0.00006 -0.00002 0.00004 3.52333 R5 3.57581 0.00007 0.00003 0.00012 0.00015 3.57596 R6 4.64298 0.00002 0.00008 -0.00014 -0.00006 4.64293 R7 2.70658 0.00003 0.00000 0.00003 0.00003 2.70661 R8 2.68565 0.00002 0.00002 -0.00004 -0.00002 2.68562 R9 2.64349 -0.00001 0.00001 -0.00001 0.00000 2.64349 R10 2.90415 0.00000 0.00003 -0.00001 0.00002 2.90417 R11 2.05400 -0.00001 0.00001 -0.00001 -0.00001 2.05399 R12 2.63437 -0.00001 0.00000 -0.00001 0.00000 2.63436 R13 2.62369 0.00000 0.00000 0.00000 -0.00001 2.62369 R14 2.05794 0.00000 0.00001 -0.00002 -0.00001 2.05794 R15 2.05569 -0.00001 0.00000 -0.00001 -0.00001 2.05569 R16 2.65471 0.00000 0.00002 -0.00002 0.00000 2.65471 R17 2.88666 0.00003 0.00001 -0.00001 0.00000 2.88666 R18 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R19 2.91734 0.00001 -0.00001 0.00004 0.00003 2.91737 R20 2.91587 -0.00002 0.00003 -0.00008 -0.00005 2.91582 R21 2.06839 0.00000 0.00001 -0.00002 -0.00001 2.06838 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07653 -0.00001 0.00000 0.00000 0.00000 2.07652 R24 2.07527 -0.00001 0.00001 -0.00001 -0.00001 2.07527 R25 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 R26 2.07143 0.00000 0.00001 -0.00002 -0.00001 2.07141 R27 2.06993 -0.00001 0.00001 -0.00002 -0.00001 2.06992 R28 2.91962 0.00001 -0.00002 0.00006 0.00004 2.91966 R29 2.91437 0.00000 0.00001 -0.00001 0.00000 2.91437 R30 2.06927 0.00000 0.00000 0.00001 0.00001 2.06928 R31 2.07203 0.00001 0.00000 0.00001 0.00000 2.07204 R32 2.07391 -0.00001 0.00001 -0.00003 -0.00002 2.07389 R33 2.07721 0.00000 0.00001 -0.00001 0.00000 2.07720 R34 2.07415 -0.00001 0.00001 -0.00001 -0.00001 2.07414 R35 2.06207 -0.00001 0.00000 0.00001 0.00001 2.06208 R36 2.70156 -0.00008 0.00000 0.00000 0.00000 2.70156 R37 2.69367 -0.00001 -0.00002 0.00004 0.00003 2.69370 R38 2.64959 0.00000 0.00001 0.00000 0.00001 2.64960 R39 2.86549 0.00004 0.00002 -0.00003 -0.00001 2.86548 R40 2.05305 -0.00001 0.00001 -0.00002 -0.00001 2.05304 R41 2.63134 0.00001 0.00002 -0.00004 -0.00002 2.63132 R42 2.62710 0.00000 0.00002 -0.00001 0.00000 2.62710 R43 2.05729 0.00000 0.00001 -0.00001 0.00000 2.05728 R44 2.05670 -0.00001 0.00001 -0.00001 -0.00001 2.05670 R45 2.64881 0.00002 0.00001 -0.00002 -0.00001 2.64880 R46 2.88716 0.00003 0.00000 -0.00001 0.00000 2.88715 R47 2.11944 -0.00004 0.00001 -0.00007 -0.00007 2.11937 R48 2.89910 -0.00001 0.00002 -0.00003 -0.00001 2.89909 R49 2.91934 0.00000 0.00000 -0.00001 -0.00002 2.91932 R50 2.06497 0.00000 0.00000 0.00001 0.00001 2.06498 R51 2.06971 0.00000 0.00000 0.00000 0.00001 2.06972 R52 2.07681 0.00000 0.00000 -0.00001 0.00000 2.07681 R53 2.07596 0.00000 0.00000 0.00001 0.00001 2.07597 R54 2.07432 0.00000 0.00001 -0.00001 -0.00001 2.07431 R55 2.07223 0.00000 0.00001 -0.00001 0.00000 2.07223 R56 2.05562 0.00000 0.00001 -0.00002 -0.00001 2.05561 R57 2.91584 0.00000 0.00002 -0.00003 -0.00001 2.91583 R58 2.91005 0.00002 -0.00001 0.00001 0.00001 2.91006 R59 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 R60 2.07641 0.00000 0.00001 -0.00002 -0.00001 2.07640 R61 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 R62 2.07598 -0.00002 0.00001 -0.00002 -0.00001 2.07597 R63 2.07544 0.00000 0.00000 0.00001 0.00001 2.07545 R64 2.06791 0.00000 0.00000 -0.00001 -0.00001 2.06791 R65 2.68407 0.00004 0.00003 -0.00005 -0.00001 2.68406 R66 2.69184 0.00004 0.00002 0.00005 0.00006 2.69191 R67 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R68 2.89056 -0.00002 0.00001 -0.00007 -0.00006 2.89050 R69 2.05780 0.00000 0.00001 0.00000 0.00001 2.05781 R70 2.62777 -0.00003 0.00002 -0.00005 -0.00003 2.62774 R71 2.63789 -0.00003 0.00000 -0.00001 -0.00001 2.63787 R72 2.05747 -0.00001 0.00001 -0.00002 -0.00001 2.05746 R73 2.05423 0.00000 0.00002 -0.00003 -0.00001 2.05422 R74 2.64601 -0.00003 0.00000 -0.00001 -0.00001 2.64600 R75 2.87805 0.00001 -0.00002 0.00006 0.00004 2.87808 R76 2.06442 -0.00002 0.00000 -0.00001 -0.00001 2.06441 R77 2.90801 0.00000 0.00001 -0.00001 0.00000 2.90801 R78 2.91767 0.00000 0.00000 -0.00002 -0.00002 2.91766 R79 2.06805 -0.00001 0.00000 0.00000 0.00000 2.06805 R80 2.07622 -0.00001 0.00001 -0.00002 -0.00001 2.07621 R81 2.07673 0.00000 0.00000 0.00001 0.00000 2.07673 R82 2.07508 0.00000 0.00001 0.00000 0.00001 2.07509 R83 2.07676 0.00000 0.00000 0.00001 0.00000 2.07676 R84 2.07428 0.00000 0.00001 -0.00001 0.00000 2.07427 R85 2.10779 -0.00002 0.00001 -0.00011 -0.00011 2.10768 R86 2.91325 0.00002 0.00000 0.00000 0.00001 2.91326 R87 2.89969 -0.00003 -0.00001 0.00002 0.00001 2.89970 R88 2.07081 0.00000 0.00000 0.00001 0.00001 2.07082 R89 2.06731 -0.00001 0.00002 -0.00006 -0.00004 2.06727 R90 2.07673 -0.00001 0.00000 0.00001 0.00001 2.07674 R91 2.07544 -0.00002 0.00001 -0.00002 -0.00001 2.07543 R92 2.07073 -0.00001 0.00002 -0.00003 -0.00001 2.07072 R93 2.07349 0.00000 0.00001 0.00000 0.00000 2.07349 R94 2.69567 -0.00002 0.00000 0.00002 0.00002 2.69569 R95 2.70053 0.00005 0.00001 0.00010 0.00011 2.70064 R96 2.64532 -0.00002 0.00001 -0.00004 -0.00003 2.64529 R97 2.88468 -0.00001 0.00002 -0.00008 -0.00006 2.88462 R98 2.05702 -0.00001 0.00001 -0.00002 0.00000 2.05701 R99 2.62826 -0.00001 0.00001 -0.00003 -0.00002 2.62824 R100 2.62816 -0.00002 0.00002 -0.00004 -0.00003 2.62813 R101 2.05801 0.00000 0.00001 -0.00001 0.00000 2.05800 R102 2.05642 0.00000 0.00001 -0.00002 0.00000 2.05642 R103 2.65414 0.00000 0.00000 -0.00001 -0.00001 2.65413 R104 2.89109 -0.00002 0.00000 -0.00003 -0.00003 2.89106 R105 2.06590 0.00001 0.00000 -0.00002 -0.00001 2.06589 R106 2.90845 -0.00001 0.00000 -0.00001 -0.00001 2.90844 R107 2.91400 0.00000 0.00002 -0.00005 -0.00004 2.91396 R108 2.07108 -0.00002 0.00001 -0.00003 -0.00002 2.07106 R109 2.07507 0.00000 0.00002 -0.00004 -0.00002 2.07505 R110 2.07703 -0.00001 0.00001 -0.00001 0.00000 2.07703 R111 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 R112 2.07627 0.00000 0.00000 0.00000 0.00000 2.07628 R113 2.07296 0.00000 0.00000 -0.00001 0.00000 2.07296 R114 2.06226 -0.00002 0.00000 -0.00002 -0.00002 2.06224 R115 2.91719 0.00000 0.00000 0.00000 0.00000 2.91719 R116 2.91554 0.00000 0.00000 -0.00001 -0.00001 2.91553 R117 2.06580 -0.00002 0.00001 -0.00003 -0.00002 2.06578 R118 2.07552 0.00000 0.00001 -0.00001 0.00000 2.07552 R119 2.07643 -0.00001 0.00000 0.00000 0.00000 2.07643 R120 2.07549 0.00000 0.00001 0.00000 0.00001 2.07550 R121 2.07598 -0.00001 0.00000 -0.00001 0.00000 2.07597 R122 2.07270 0.00000 0.00000 -0.00001 -0.00001 2.07269 A1 1.87606 0.00001 -0.00004 0.00015 0.00011 1.87617 A2 1.97794 -0.00001 0.00010 0.00017 0.00027 1.97820 A3 2.00587 0.00002 -0.00009 0.00052 0.00043 2.00630 A4 1.79369 0.00012 0.00006 0.00013 0.00019 1.79388 A5 1.86912 0.00005 0.00001 0.00074 0.00075 1.86987 A6 1.57227 -0.00003 0.00006 -0.00069 -0.00063 1.57164 A7 2.01396 0.00001 -0.00004 0.00013 0.00009 2.01405 A8 2.17961 -0.00001 0.00002 -0.00016 -0.00014 2.17947 A9 2.08492 0.00000 0.00000 0.00003 0.00003 2.08495 A10 2.07763 0.00000 0.00000 -0.00003 -0.00003 2.07760 A11 2.14738 0.00003 -0.00003 0.00009 0.00006 2.14743 A12 2.05804 -0.00003 0.00003 -0.00007 -0.00003 2.05801 A13 2.08719 0.00000 0.00000 0.00001 0.00002 2.08721 A14 2.11774 0.00000 0.00001 -0.00001 0.00000 2.11774 A15 2.07826 0.00000 -0.00001 -0.00001 -0.00002 2.07824 A16 2.08363 0.00001 0.00000 0.00002 0.00002 2.08365 A17 2.09857 0.00000 0.00000 -0.00001 -0.00001 2.09856 A18 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A19 2.08256 -0.00001 -0.00002 0.00002 0.00000 2.08256 A20 2.12540 0.00001 0.00000 -0.00001 -0.00001 2.12540 A21 2.07522 0.00000 0.00002 -0.00001 0.00000 2.07523 A22 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07190 A23 2.17558 -0.00002 0.00001 -0.00009 -0.00008 2.17549 A24 2.03548 0.00003 -0.00001 0.00011 0.00010 2.03558 A25 1.88306 0.00000 -0.00004 0.00003 -0.00001 1.88305 A26 1.94805 0.00000 0.00004 -0.00001 0.00003 1.94808 A27 1.98593 0.00000 0.00004 -0.00001 0.00003 1.98595 A28 1.87147 0.00001 -0.00005 0.00010 0.00005 1.87152 A29 1.86653 0.00000 0.00000 -0.00002 -0.00002 1.86651 A30 1.90346 0.00000 0.00000 -0.00007 -0.00007 1.90339 A31 1.94003 -0.00001 0.00001 0.00004 0.00004 1.94008 A32 1.92122 0.00001 0.00000 0.00000 0.00000 1.92122 A33 1.92154 0.00000 -0.00003 0.00005 0.00002 1.92156 A34 1.88850 0.00000 0.00001 -0.00004 -0.00003 1.88847 A35 1.90038 0.00000 0.00002 -0.00006 -0.00004 1.90035 A36 1.89113 -0.00001 0.00000 0.00000 0.00000 1.89113 A37 1.94636 0.00000 -0.00002 0.00005 0.00002 1.94638 A38 1.90370 0.00000 0.00003 -0.00009 -0.00006 1.90364 A39 1.95793 0.00000 0.00000 0.00004 0.00004 1.95797 A40 1.87240 0.00000 0.00001 -0.00003 -0.00003 1.87237 A41 1.88693 0.00000 -0.00002 0.00004 0.00003 1.88696 A42 1.89392 0.00000 0.00001 -0.00002 -0.00001 1.89391 A43 1.88862 -0.00001 0.00000 -0.00006 -0.00006 1.88856 A44 1.93381 0.00003 0.00001 0.00007 0.00009 1.93390 A45 1.96172 -0.00001 0.00000 -0.00003 -0.00002 1.96170 A46 1.88552 -0.00001 -0.00001 -0.00003 -0.00004 1.88549 A47 1.89745 0.00001 0.00001 -0.00004 -0.00003 1.89742 A48 1.89495 -0.00001 -0.00002 0.00008 0.00006 1.89501 A49 1.94268 -0.00001 0.00002 -0.00009 -0.00007 1.94261 A50 1.91080 0.00000 -0.00002 0.00002 0.00000 1.91081 A51 1.93742 0.00001 0.00002 -0.00001 0.00002 1.93744 A52 1.89502 0.00001 -0.00001 0.00004 0.00002 1.89505 A53 1.90193 0.00000 0.00000 0.00002 0.00002 1.90195 A54 1.87424 -0.00001 -0.00001 0.00002 0.00000 1.87425 A55 1.92057 0.00000 0.00000 0.00002 0.00001 1.92058 A56 1.91454 0.00000 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-0.00021 -0.00015 1.03348 D307 -1.04715 0.00000 0.00004 -0.00012 -0.00008 -1.04723 D308 -3.13558 0.00000 0.00005 -0.00016 -0.00011 -3.13570 Item Value Threshold Converged? Maximum Force 0.000169 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.003540 0.000060 NO RMS Displacement 0.000911 0.000040 NO Predicted change in Energy=-2.966006D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 13:24:45 2016, MaxMem= 2147483648 cpu: 28.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 6.81D-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 -2.136353 -0.207025 0.953490 2 15 0 1.501063 -0.251434 -0.509527 3 6 0 -2.528814 -1.229096 -0.551937 4 6 0 -3.077640 -2.525506 -0.288247 5 6 0 -3.615252 -3.263617 -1.347973 6 1 0 -4.049949 -4.240988 -1.155132 7 6 0 -3.607697 -2.770917 -2.652024 8 6 0 -3.005022 -1.548051 -2.914752 9 1 0 -2.968588 -1.181041 -3.938145 10 6 0 -2.437168 -0.768537 -1.893285 11 6 0 -3.127813 -3.143990 1.117731 12 1 0 -2.280735 -2.746318 1.691487 13 6 0 -4.416315 -2.745265 1.868813 14 1 0 -4.446621 -1.667391 2.056652 15 1 0 -4.464735 -3.263926 2.836677 16 1 0 -5.299682 -3.028573 1.279858 17 6 0 -2.994782 -4.681205 1.126517 18 1 0 -3.905122 -5.166483 0.749958 19 1 0 -2.846698 -5.022542 2.159430 20 1 0 -2.148927 -5.026898 0.521077 21 6 0 -1.732575 0.516548 -2.324016 22 1 0 -1.217777 0.933483 -1.451690 23 6 0 -0.673153 0.224015 -3.409893 24 1 0 0.079964 -0.484856 -3.050197 25 1 0 -0.169369 1.156768 -3.689950 26 1 0 -1.140466 -0.181265 -4.316409 27 6 0 -2.716383 1.571746 -2.869094 28 1 0 -3.237987 1.179161 -3.753440 29 1 0 -2.164308 2.470841 -3.171648 30 1 0 -3.461476 1.860289 -2.125919 31 6 0 -2.828208 1.496842 0.668838 32 6 0 -2.082858 2.686655 0.938212 33 6 0 -2.639046 3.932535 0.615194 34 1 0 -2.058803 4.834343 0.789471 35 6 0 -3.932745 4.041890 0.111946 36 6 0 -4.702237 2.892407 -0.026735 37 1 0 -5.734466 2.972339 -0.362351 38 6 0 -4.186601 1.619746 0.254651 39 6 0 -0.770018 2.667268 1.696753 40 1 0 -0.158462 1.830694 1.267851 41 6 0 0.116965 3.913528 1.579841 42 1 0 0.254261 4.219218 0.539754 43 1 0 1.102406 3.695662 2.005292 44 1 0 -0.322847 4.750003 2.140799 45 6 0 -1.030775 2.356711 3.187420 46 1 0 -1.601596 3.186051 3.626943 47 1 0 -0.082189 2.253465 3.730027 48 1 0 -1.611782 1.435807 3.317197 49 6 0 -5.168501 0.452880 0.162349 50 1 0 -4.638081 -0.477166 0.354539 51 6 0 -6.241424 0.588616 1.262908 52 1 0 -5.776299 0.647202 2.255625 53 1 0 -6.913812 -0.280160 1.241750 54 1 0 -6.843621 1.495072 1.113857 55 6 0 -5.817334 0.308932 -1.226785 56 1 0 -6.395209 1.204386 -1.493341 57 1 0 -6.503177 -0.548879 -1.225946 58 1 0 -5.057352 0.140455 -1.995883 59 6 0 2.740613 -1.638897 -0.388278 60 6 0 4.017514 -1.470438 -0.987045 61 6 0 4.988638 -2.468106 -0.814906 62 1 0 5.975009 -2.319564 -1.251724 63 6 0 4.712467 -3.637773 -0.115469 64 6 0 3.418308 -3.858117 0.359026 65 1 0 3.182825 -4.805087 0.838052 66 6 0 2.417235 -2.890517 0.210108 67 6 0 4.372041 -0.296797 -1.901658 68 1 0 3.489623 0.338231 -2.008878 69 6 0 5.512104 0.578614 -1.352137 70 1 0 5.238513 1.028250 -0.392651 71 1 0 5.740098 1.387215 -2.060153 72 1 0 6.424869 -0.017263 -1.212489 73 6 0 4.709723 -0.808052 -3.318836 74 1 0 5.616476 -1.427367 -3.311828 75 1 0 4.883899 0.043334 -3.991558 76 1 0 3.886513 -1.411768 -3.722204 77 6 0 0.975615 -3.261488 0.532117 78 1 0 0.473359 -2.362219 0.959936 79 6 0 0.240399 -3.597985 -0.780457 80 1 0 0.319822 -2.774186 -1.498712 81 1 0 -0.821861 -3.790818 -0.603952 82 1 0 0.697802 -4.491757 -1.227305 83 6 0 0.785934 -4.366646 1.579589 84 1 0 1.116213 -5.338569 1.189108 85 1 0 -0.276850 -4.455378 1.831276 86 1 0 1.350815 -4.149329 2.494810 87 6 0 2.480235 1.240868 0.119057 88 6 0 2.426779 2.417196 -0.686107 89 6 0 3.074672 3.582769 -0.260434 90 1 0 3.023288 4.472204 -0.885853 91 6 0 3.787377 3.619130 0.933329 92 6 0 3.863873 2.468879 1.711302 93 1 0 4.441486 2.485923 2.633402 94 6 0 3.229913 1.273316 1.335323 95 6 0 1.728833 2.469637 -2.042662 96 1 0 1.401278 1.454646 -2.282727 97 6 0 0.475787 3.362701 -2.009811 98 1 0 -0.258431 2.998483 -1.282220 99 1 0 -0.004148 3.378243 -2.997321 100 1 0 0.740897 4.395944 -1.744891 101 6 0 2.688115 2.915172 -3.164737 102 1 0 3.005173 3.958483 -3.032457 103 1 0 2.183644 2.836843 -4.137648 104 1 0 3.586282 2.285752 -3.186070 105 6 0 3.461827 0.078302 2.261981 106 1 0 2.876324 -0.770977 1.905858 107 6 0 4.941130 -0.362314 2.238145 108 1 0 5.253834 -0.637770 1.227527 109 1 0 5.078210 -1.234212 2.891832 110 1 0 5.590763 0.446165 2.601051 111 6 0 3.027796 0.371001 3.713282 112 1 0 3.644419 1.161622 4.161588 113 1 0 3.145603 -0.534885 4.323465 114 1 0 1.976595 0.680882 3.757653 115 32 0 0.189643 -0.268704 1.568065 116 1 0 4.286751 4.533167 1.251434 117 1 0 -4.050724 -3.351168 -3.460099 118 1 0 -4.347270 5.018961 -0.130332 119 1 0 5.483995 -4.392948 0.025436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760164 0.0493985 0.0413559 Leave Link 202 at Fri Feb 5 13:24:45 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1149892178 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431505480 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.7718386698 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 13:24:45 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.78D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5800679011 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 13:31:05 2016, MaxMem= 2147483648 cpu: 3022.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 13:31:06 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 -0.000010 -0.000185 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. Leave Link 401 at Fri Feb 5 13:31:15 2016, MaxMem= 2147483648 cpu: 72.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911174942 DIIS: error= 1.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911174942 IErMin= 1 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.04D-04 OVMax= 8.97D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 E= -4630.00911388598 Delta-E= -0.000002136559 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911388598 IErMin= 2 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-01 0.937D+00 Coeff: 0.627D-01 0.937D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=1.24D-04 DE=-2.14D-06 OVMax= 6.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.28D-07 CP: 1.00D+00 8.38D-01 E= -4630.00911342698 Delta-E= 0.000000458998 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911388598 IErMin= 2 ErrMin= 3.59D-06 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02 0.704D+00 0.293D+00 Coeff: 0.336D-02 0.704D+00 0.293D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.13D-07 MaxDP=8.93D-05 DE= 4.59D-07 OVMax= 4.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 9.41D-01 3.42D-01 E= -4630.00911396567 Delta-E= -0.000000538683 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911396567 IErMin= 4 ErrMin= 3.21D-06 ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.448D+00 0.214D+00 0.339D+00 Coeff: -0.130D-02 0.448D+00 0.214D+00 0.339D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.74D-05 DE=-5.39D-07 OVMax= 5.52D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 9.46D-01 3.45D-01 4.37D-01 E= -4630.00911399327 Delta-E= -0.000000027598 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911399327 IErMin= 5 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-03 0.252D+00 0.123D+00 0.234D+00 0.392D+00 Coeff: -0.897D-03 0.252D+00 0.123D+00 0.234D+00 0.392D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.62D-06 DE=-2.76D-08 OVMax= 1.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 9.47D-01 3.39D-01 4.49D-01 5.74D-01 E= -4630.00911399630 Delta-E= -0.000000003038 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911399630 IErMin= 6 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.119D+00 0.585D-01 0.121D+00 0.296D+00 0.406D+00 Coeff: -0.491D-03 0.119D+00 0.585D-01 0.121D+00 0.296D+00 0.406D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.52D-06 DE=-3.04D-09 OVMax= 4.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 1.00D+00 9.46D-01 3.42D-01 4.36D-01 6.06D-01 CP: 5.80D-01 E= -4630.00911399540 Delta-E= 0.000000000899 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4630.00911399630 IErMin= 7 ErrMin= 7.45D-08 ErrMax= 7.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 2.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.403D-01 0.200D-01 0.454D-01 0.139D+00 0.283D+00 Coeff-Com: 0.473D+00 Coeff: -0.167D-03 0.403D-01 0.200D-01 0.454D-01 0.139D+00 0.283D+00 Coeff: 0.473D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=8.28D-07 DE= 8.99D-10 OVMax= 2.62D-06 SCF Done: E(RB97D) = -4630.00911400 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0026 KE= 4.617922143082D+03 PE=-2.974617527341D+04 EE= 1.109147217767D+04 Leave Link 502 at Fri Feb 5 13:42:17 2016, MaxMem= 2147483648 cpu: 5261.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 13:42:19 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 13:42:19 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 13:44:55 2016, MaxMem= 2147483648 cpu: 1245.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 5.04679851D-02 1.22971802D-01 3.71081366D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000619 -0.000048904 0.000004835 2 15 -0.000015236 0.000023404 0.000026461 3 6 0.000013042 -0.000007072 -0.000001819 4 6 0.000006569 0.000008994 -0.000006231 5 6 -0.000003182 0.000002773 0.000002664 6 1 0.000000062 -0.000001665 -0.000003791 7 6 0.000002983 -0.000000363 -0.000006528 8 6 0.000013849 0.000000776 -0.000001427 9 1 0.000003847 0.000000169 0.000000108 10 6 -0.000016479 -0.000001505 0.000020604 11 6 -0.000006312 0.000002827 -0.000004989 12 1 -0.000004959 0.000004600 0.000002772 13 6 -0.000001487 0.000004594 0.000003654 14 1 0.000003953 0.000006804 -0.000007539 15 1 -0.000004253 -0.000000959 -0.000002719 16 1 0.000006493 -0.000001386 -0.000003896 17 6 -0.000009360 -0.000002158 0.000017755 18 1 0.000002381 -0.000002385 -0.000003748 19 1 0.000001758 0.000003653 -0.000004081 20 1 -0.000000842 0.000000408 -0.000003216 21 6 0.000010955 -0.000008974 -0.000013423 22 1 0.000002877 0.000001872 0.000009153 23 6 -0.000003731 0.000001521 0.000013928 24 1 -0.000007479 0.000000648 -0.000004282 25 1 -0.000002476 -0.000004542 0.000000717 26 1 0.000001884 0.000000470 -0.000002509 27 6 0.000000175 -0.000001194 -0.000001783 28 1 -0.000002265 -0.000003817 -0.000002798 29 1 0.000000104 0.000000460 -0.000001347 30 1 0.000006124 0.000006081 0.000005505 31 6 -0.000002307 -0.000025214 -0.000014263 32 6 -0.000020708 0.000008913 0.000003528 33 6 -0.000000038 0.000011480 0.000000085 34 1 0.000000367 0.000000247 0.000002265 35 6 -0.000002256 -0.000002006 0.000004158 36 6 -0.000006090 -0.000016074 0.000000623 37 1 0.000003616 0.000000244 -0.000005298 38 6 0.000015740 0.000018163 -0.000000067 39 6 0.000053849 0.000034668 0.000020156 40 1 -0.000021624 -0.000018247 -0.000018981 41 6 -0.000013929 0.000005371 0.000000009 42 1 0.000002119 -0.000000562 0.000000259 43 1 0.000004398 -0.000004136 -0.000001050 44 1 0.000004084 0.000001171 -0.000004523 45 6 -0.000005678 0.000000947 0.000002351 46 1 -0.000001314 0.000002667 -0.000002015 47 1 -0.000000765 0.000000029 0.000002142 48 1 0.000001095 -0.000001687 -0.000006734 49 6 -0.000003330 0.000016056 -0.000002782 50 1 0.000003927 -0.000009934 0.000001640 51 6 0.000000254 0.000003512 -0.000001165 52 1 -0.000004377 -0.000001843 0.000001154 53 1 0.000002374 -0.000001820 0.000003252 54 1 -0.000003306 0.000004381 -0.000005543 55 6 -0.000012931 0.000006059 0.000013268 56 1 0.000009324 0.000001963 -0.000010171 57 1 0.000000868 -0.000004840 0.000000639 58 1 -0.000004533 -0.000002756 0.000001451 59 6 0.000010917 -0.000021864 -0.000017820 60 6 -0.000005521 -0.000002732 -0.000009026 61 6 0.000012990 0.000005381 0.000003669 62 1 -0.000001851 -0.000000386 -0.000003536 63 6 -0.000013457 0.000001160 0.000001797 64 6 -0.000011950 -0.000024122 0.000001758 65 1 0.000008416 0.000003495 0.000004604 66 6 0.000018638 0.000037726 -0.000003831 67 6 0.000000681 -0.000001729 0.000001398 68 1 0.000003814 0.000005318 -0.000001275 69 6 0.000002867 0.000003672 -0.000004676 70 1 0.000004387 0.000001688 0.000005581 71 1 -0.000001139 0.000002115 -0.000000963 72 1 -0.000000881 -0.000003337 -0.000001832 73 6 0.000006494 0.000000019 0.000009555 74 1 -0.000004284 -0.000003708 0.000000654 75 1 -0.000002314 0.000004151 0.000000771 76 1 -0.000000715 -0.000002172 -0.000001582 77 6 -0.000011677 -0.000010540 -0.000053327 78 1 -0.000002329 0.000020605 0.000020683 79 6 0.000001929 0.000000843 0.000022782 80 1 -0.000002372 -0.000003899 0.000000796 81 1 -0.000005363 -0.000005917 -0.000000151 82 1 -0.000003142 -0.000008609 -0.000000067 83 6 0.000015677 -0.000002932 0.000009896 84 1 -0.000009945 -0.000009616 -0.000005133 85 1 0.000004524 0.000003654 -0.000000006 86 1 0.000000936 -0.000004193 0.000006615 87 6 0.000018943 -0.000014215 -0.000025470 88 6 0.000015940 -0.000013481 0.000002035 89 6 -0.000001356 0.000006059 0.000004327 90 1 -0.000006109 0.000003919 -0.000004304 91 6 0.000005015 0.000006356 -0.000010817 92 6 -0.000001933 -0.000018813 0.000004845 93 1 -0.000000188 0.000000396 0.000008607 94 6 -0.000014468 -0.000000148 0.000014158 95 6 -0.000015262 0.000003139 -0.000018787 96 1 -0.000003197 0.000001564 0.000000615 97 6 -0.000002528 -0.000009232 -0.000003144 98 1 0.000004159 0.000000101 0.000005560 99 1 0.000000850 0.000003686 0.000002572 100 1 -0.000006988 0.000006673 0.000001192 101 6 0.000003493 -0.000004355 0.000007302 102 1 -0.000000504 0.000003227 -0.000001522 103 1 0.000001619 0.000002603 -0.000002483 104 1 -0.000002760 -0.000004264 0.000002884 105 6 -0.000000552 0.000003832 0.000014909 106 1 -0.000010071 -0.000001584 0.000010052 107 6 0.000008154 0.000008737 0.000004563 108 1 -0.000004331 0.000000244 0.000008412 109 1 0.000001185 -0.000000944 -0.000000046 110 1 -0.000002977 0.000007319 0.000002547 111 6 -0.000013237 0.000000994 -0.000014012 112 1 -0.000004164 0.000005581 0.000006275 113 1 0.000002278 -0.000001333 0.000005239 114 1 -0.000000839 -0.000000214 -0.000002176 115 32 0.000021958 0.000007093 -0.000024869 116 1 -0.000000827 0.000002149 0.000001231 117 1 -0.000000482 -0.000002957 -0.000001241 118 1 0.000001183 0.000003317 -0.000001482 119 1 -0.000004540 -0.000001396 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053849 RMS 0.000009583 Leave Link 716 at Fri Feb 5 13:44:56 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000105550 RMS 0.000012268 Search for a local minimum. Step number 32 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12268D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -9.50D-08 DEPred=-2.97D-07 R= 3.20D-01 Trust test= 3.20D-01 RLast= 4.67D-03 DXMaxT set to 5.00D-02 ITU= 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00226 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00233 0.00234 0.00236 Eigenvalues --- 0.00238 0.00245 0.00247 0.00262 0.00282 Eigenvalues --- 0.00317 0.00371 0.00380 0.00436 0.00531 Eigenvalues --- 0.00607 0.00770 0.00925 0.00982 0.01090 Eigenvalues --- 0.01212 0.01252 0.01281 0.01305 0.01318 Eigenvalues --- 0.01371 0.01417 0.01501 0.01646 0.01721 Eigenvalues --- 0.01916 0.01980 0.02056 0.02074 0.02116 Eigenvalues --- 0.02121 0.02127 0.02130 0.02136 0.02149 Eigenvalues --- 0.02160 0.02167 0.02174 0.02181 0.02182 Eigenvalues --- 0.02197 0.02203 0.02213 0.02217 0.02225 Eigenvalues --- 0.02403 0.02607 0.02756 0.03288 0.03414 Eigenvalues --- 0.03572 0.03678 0.03719 0.03781 0.03816 Eigenvalues --- 0.03929 0.04300 0.04370 0.04513 0.04668 Eigenvalues --- 0.04844 0.04864 0.04887 0.04911 0.04939 Eigenvalues --- 0.05012 0.05076 0.05174 0.05225 0.05338 Eigenvalues --- 0.05357 0.05370 0.05375 0.05383 0.05400 Eigenvalues --- 0.05401 0.05415 0.05422 0.05436 0.05441 Eigenvalues --- 0.05445 0.05452 0.05458 0.05467 0.05499 Eigenvalues --- 0.05522 0.05534 0.05550 0.05560 0.05561 Eigenvalues --- 0.05566 0.05582 0.05589 0.05599 0.05602 Eigenvalues --- 0.05611 0.05614 0.05622 0.05624 0.05656 Eigenvalues --- 0.05664 0.05697 0.05698 0.05719 0.05867 Eigenvalues --- 0.05933 0.06034 0.06545 0.07188 0.07547 Eigenvalues --- 0.08872 0.10027 0.10438 0.11540 0.13740 Eigenvalues --- 0.14490 0.15286 0.15750 0.15849 0.15874 Eigenvalues --- 0.15984 0.15985 0.15985 0.15995 0.15995 Eigenvalues --- 0.15995 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16007 0.16008 0.16011 0.16018 0.16025 Eigenvalues --- 0.16031 0.16037 0.16056 0.16059 0.16093 Eigenvalues --- 0.16101 0.16187 0.16205 0.16253 0.16316 Eigenvalues --- 0.16445 0.16772 0.16927 0.17096 0.17269 Eigenvalues --- 0.17582 0.18004 0.18214 0.18270 0.18344 Eigenvalues --- 0.18491 0.18798 0.18992 0.19279 0.19760 Eigenvalues --- 0.20197 0.20710 0.21567 0.21812 0.22040 Eigenvalues --- 0.22062 0.22133 0.22233 0.22452 0.23033 Eigenvalues --- 0.23315 0.23429 0.23505 0.23801 0.24331 Eigenvalues --- 0.24549 0.24724 0.24773 0.24825 0.25023 Eigenvalues --- 0.25347 0.26025 0.27634 0.27972 0.28097 Eigenvalues --- 0.28170 0.28197 0.28224 0.28237 0.28277 Eigenvalues --- 0.28330 0.28346 0.28469 0.28519 0.28523 Eigenvalues --- 0.28588 0.28660 0.28881 0.28999 0.29043 Eigenvalues --- 0.29451 0.29512 0.29796 0.29932 0.30281 Eigenvalues --- 0.30589 0.31067 0.31559 0.31724 0.31973 Eigenvalues --- 0.32711 0.32816 0.33697 0.33716 0.33788 Eigenvalues --- 0.33817 0.33825 0.33837 0.33841 0.33851 Eigenvalues --- 0.33864 0.33868 0.33870 0.33872 0.33874 Eigenvalues --- 0.33880 0.33888 0.33898 0.33906 0.33911 Eigenvalues --- 0.33921 0.33933 0.33942 0.33948 0.33958 Eigenvalues --- 0.33973 0.33978 0.33979 0.33984 0.33995 Eigenvalues --- 0.33996 0.33998 0.34013 0.34041 0.34065 Eigenvalues --- 0.34070 0.34109 0.34121 0.34141 0.34170 Eigenvalues --- 0.34189 0.34230 0.34251 0.34261 0.34322 Eigenvalues --- 0.34342 0.34364 0.34390 0.34529 0.34578 Eigenvalues --- 0.34664 0.34732 0.34843 0.34972 0.34983 Eigenvalues --- 0.34987 0.35013 0.35024 0.35035 0.35066 Eigenvalues --- 0.35093 0.35140 0.35243 0.35262 0.35330 Eigenvalues --- 0.35388 0.35441 0.36457 0.36787 0.37402 Eigenvalues --- 0.38540 0.39663 0.40279 0.41522 0.42265 Eigenvalues --- 0.42886 0.43035 0.43368 0.43938 0.44485 Eigenvalues --- 0.44973 0.45381 0.45425 0.45521 0.45548 Eigenvalues --- 0.45645 0.45817 0.46117 0.46817 0.46947 Eigenvalues --- 0.47113 0.47205 0.49011 0.56046 0.64452 Eigenvalues --- 0.67718 0.76120 0.98864 1.09158 1.44647 Eigenvalues --- 2.91629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.41462341D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.86D-07 SmlDif= 1.00D-05 RMS Error= 0.2295041414D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72238 0.25594 0.09188 -0.02460 -0.04559 Iteration 1 RMS(Cart)= 0.00105966 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.45D-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 3.51761 0.00000 0.00001 -0.00007 -0.00006 3.51755 R2 3.51654 -0.00003 0.00002 -0.00008 -0.00007 3.51648 R3 4.54783 -0.00001 0.00004 -0.00036 -0.00032 4.54752 R4 3.52333 0.00000 0.00000 -0.00003 -0.00003 3.52330 R5 3.57596 -0.00002 -0.00006 0.00006 0.00000 3.57596 R6 4.64293 0.00000 -0.00001 -0.00018 -0.00019 4.64274 R7 2.70661 0.00003 -0.00001 0.00006 0.00004 2.70666 R8 2.68562 0.00002 0.00001 0.00000 0.00000 2.68563 R9 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R10 2.90417 0.00001 0.00000 0.00004 0.00004 2.90421 R11 2.05399 0.00000 0.00001 -0.00001 -0.00001 2.05398 R12 2.63436 0.00000 0.00001 -0.00001 0.00000 2.63436 R13 2.62369 0.00000 0.00000 -0.00001 -0.00001 2.62368 R14 2.05794 0.00000 0.00001 -0.00001 -0.00001 2.05793 R15 2.05569 0.00000 0.00001 -0.00001 0.00000 2.05569 R16 2.65471 -0.00001 0.00000 -0.00002 -0.00001 2.65470 R17 2.88666 0.00001 0.00000 0.00000 0.00000 2.88666 R18 2.07430 -0.00001 0.00000 -0.00001 -0.00001 2.07429 R19 2.91737 0.00000 -0.00001 0.00003 0.00002 2.91739 R20 2.91582 0.00000 0.00002 -0.00005 -0.00003 2.91579 R21 2.06838 -0.00001 0.00000 -0.00002 -0.00001 2.06837 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07652 -0.00001 0.00001 -0.00001 -0.00001 2.07652 R24 2.07527 0.00000 0.00001 -0.00001 0.00000 2.07526 R25 2.07470 0.00001 0.00000 0.00001 0.00001 2.07471 R26 2.07141 0.00000 0.00000 -0.00002 -0.00002 2.07140 R27 2.06992 -0.00001 0.00001 -0.00001 -0.00001 2.06992 R28 2.91966 0.00000 -0.00001 0.00004 0.00003 2.91969 R29 2.91437 0.00000 0.00000 -0.00001 -0.00001 2.91436 R30 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 R31 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R32 2.07389 0.00000 0.00001 -0.00002 -0.00001 2.07387 R33 2.07720 0.00000 0.00000 -0.00001 0.00000 2.07720 R34 2.07414 0.00000 0.00001 -0.00001 -0.00001 2.07413 R35 2.06208 -0.00001 0.00000 0.00000 0.00000 2.06208 R36 2.70156 -0.00004 0.00001 -0.00001 0.00000 2.70156 R37 2.69370 0.00000 -0.00001 0.00002 0.00002 2.69371 R38 2.64960 -0.00001 0.00001 0.00000 0.00000 2.64960 R39 2.86548 0.00002 -0.00001 0.00001 0.00000 2.86548 R40 2.05304 0.00000 0.00001 -0.00001 -0.00001 2.05303 R41 2.63132 0.00001 0.00001 -0.00002 -0.00001 2.63130 R42 2.62710 0.00000 0.00001 0.00000 0.00000 2.62710 R43 2.05728 0.00000 0.00000 -0.00001 0.00000 2.05728 R44 2.05670 0.00000 0.00001 -0.00001 0.00000 2.05670 R45 2.64880 0.00001 0.00000 0.00000 0.00000 2.64880 R46 2.88715 0.00002 -0.00001 0.00000 -0.00001 2.88714 R47 2.11937 -0.00003 0.00003 -0.00012 -0.00009 2.11928 R48 2.89909 0.00000 0.00001 -0.00002 -0.00001 2.89908 R49 2.91932 0.00000 0.00000 0.00000 0.00000 2.91932 R50 2.06498 0.00000 0.00000 0.00001 0.00001 2.06499 R51 2.06972 0.00000 0.00000 0.00001 0.00001 2.06973 R52 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R53 2.07597 0.00000 0.00000 0.00001 0.00001 2.07598 R54 2.07431 0.00000 0.00000 -0.00001 -0.00001 2.07431 R55 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R56 2.05561 -0.00001 0.00001 -0.00002 -0.00001 2.05560 R57 2.91583 0.00000 0.00001 -0.00001 0.00000 2.91582 R58 2.91006 0.00001 -0.00001 0.00002 0.00001 2.91007 R59 2.07462 0.00000 0.00000 0.00000 0.00000 2.07463 R60 2.07640 0.00000 0.00001 -0.00001 -0.00001 2.07639 R61 2.07571 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.07597 -0.00001 0.00001 -0.00002 -0.00001 2.07597 R63 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R64 2.06791 0.00000 0.00000 -0.00002 -0.00002 2.06789 R65 2.68406 0.00001 0.00001 -0.00002 -0.00002 2.68404 R66 2.69191 0.00000 -0.00002 0.00007 0.00005 2.69196 R67 2.65105 0.00001 0.00000 0.00000 0.00001 2.65105 R68 2.89050 0.00000 0.00002 -0.00006 -0.00004 2.89046 R69 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R70 2.62774 0.00000 0.00001 -0.00003 -0.00002 2.62772 R71 2.63787 -0.00001 0.00001 -0.00002 -0.00001 2.63786 R72 2.05746 0.00000 0.00001 -0.00001 -0.00001 2.05745 R73 2.05422 0.00000 0.00001 -0.00001 -0.00001 2.05421 R74 2.64600 -0.00003 0.00001 -0.00003 -0.00002 2.64598 R75 2.87808 0.00001 -0.00001 0.00006 0.00004 2.87813 R76 2.06441 -0.00001 0.00000 -0.00002 -0.00001 2.06440 R77 2.90801 0.00000 0.00000 -0.00001 -0.00001 2.90800 R78 2.91766 0.00001 0.00000 -0.00001 -0.00001 2.91765 R79 2.06805 -0.00001 0.00000 0.00000 0.00000 2.06805 R80 2.07621 0.00000 0.00001 -0.00001 -0.00001 2.07620 R81 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 R82 2.07509 -0.00001 0.00000 0.00000 0.00000 2.07509 R83 2.07676 0.00000 0.00000 0.00000 0.00000 2.07677 R84 2.07427 0.00000 0.00000 -0.00001 0.00000 2.07427 R85 2.10768 -0.00002 0.00003 -0.00017 -0.00014 2.10755 R86 2.91326 0.00002 -0.00002 0.00005 0.00003 2.91329 R87 2.89970 -0.00002 0.00002 -0.00002 0.00000 2.89970 R88 2.07082 0.00000 0.00000 0.00002 0.00001 2.07083 R89 2.06727 0.00000 0.00001 -0.00003 -0.00002 2.06726 R90 2.07674 -0.00001 0.00000 0.00000 0.00000 2.07674 R91 2.07543 -0.00001 0.00001 -0.00003 -0.00001 2.07541 R92 2.07072 0.00000 0.00001 -0.00002 -0.00001 2.07071 R93 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R94 2.69569 -0.00001 0.00000 0.00001 0.00000 2.69569 R95 2.70064 -0.00008 -0.00002 -0.00001 -0.00003 2.70061 R96 2.64529 -0.00001 0.00001 -0.00003 -0.00001 2.64528 R97 2.88462 0.00000 0.00002 -0.00006 -0.00004 2.88458 R98 2.05701 -0.00001 0.00001 -0.00001 -0.00001 2.05701 R99 2.62824 0.00002 0.00001 0.00001 0.00002 2.62826 R100 2.62813 0.00000 0.00002 -0.00003 -0.00001 2.62812 R101 2.05800 0.00000 0.00000 -0.00001 0.00000 2.05800 R102 2.05642 -0.00001 0.00001 -0.00002 -0.00001 2.05640 R103 2.65413 0.00000 0.00001 0.00000 0.00001 2.65414 R104 2.89106 -0.00001 0.00002 -0.00003 -0.00001 2.89104 R105 2.06589 0.00000 0.00000 -0.00002 -0.00002 2.06587 R106 2.90844 0.00000 0.00001 -0.00001 0.00000 2.90844 R107 2.91396 0.00001 0.00001 -0.00002 -0.00001 2.91395 R108 2.07106 -0.00001 0.00001 -0.00003 -0.00002 2.07104 R109 2.07505 0.00000 0.00001 -0.00002 -0.00001 2.07504 R110 2.07703 -0.00001 0.00001 -0.00002 -0.00001 2.07702 R111 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 R112 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R113 2.07296 0.00000 0.00000 -0.00001 0.00000 2.07296 R114 2.06224 0.00001 0.00001 0.00000 0.00001 2.06225 R115 2.91719 0.00001 0.00000 0.00001 0.00002 2.91721 R116 2.91553 0.00001 0.00000 0.00002 0.00002 2.91555 R117 2.06578 0.00001 0.00001 -0.00001 0.00000 2.06578 R118 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R119 2.07643 -0.00001 0.00000 -0.00001 -0.00001 2.07642 R120 2.07550 -0.00001 0.00000 -0.00001 0.00000 2.07550 R121 2.07597 0.00000 0.00001 -0.00001 0.00000 2.07597 R122 2.07269 0.00000 0.00000 -0.00001 0.00000 2.07269 A1 1.87617 0.00002 -0.00004 0.00017 0.00012 1.87630 A2 1.97820 -0.00004 -0.00007 0.00025 0.00018 1.97839 A3 2.00630 0.00001 -0.00012 0.00054 0.00042 2.00672 A4 1.79388 0.00001 -0.00005 0.00006 0.00001 1.79389 A5 1.86987 -0.00005 -0.00012 0.00054 0.00042 1.87029 A6 1.57164 -0.00002 0.00014 -0.00102 -0.00088 1.57076 A7 2.01405 0.00001 -0.00002 0.00011 0.00009 2.01415 A8 2.17947 0.00000 0.00003 -0.00016 -0.00013 2.17935 A9 2.08495 -0.00001 -0.00001 0.00004 0.00003 2.08499 A10 2.07760 -0.00001 0.00001 -0.00005 -0.00005 2.07756 A11 2.14743 0.00005 -0.00002 0.00015 0.00013 2.14756 A12 2.05801 -0.00004 0.00002 -0.00009 -0.00008 2.05793 A13 2.08721 -0.00001 0.00000 0.00000 0.00000 2.08720 A14 2.11774 0.00001 0.00000 0.00001 0.00002 2.11776 A15 2.07824 0.00000 0.00000 -0.00002 -0.00001 2.07822 A16 2.08365 0.00001 -0.00001 0.00003 0.00002 2.08366 A17 2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09855 A18 2.10073 0.00000 0.00000 -0.00001 -0.00001 2.10072 A19 2.08256 0.00000 0.00000 0.00001 0.00001 2.08258 A20 2.12540 0.00000 0.00000 -0.00001 -0.00001 2.12539 A21 2.07523 0.00000 0.00000 0.00000 0.00000 2.07522 A22 2.07190 0.00000 0.00000 -0.00001 0.00000 2.07189 A23 2.17549 0.00001 0.00002 -0.00006 -0.00004 2.17545 A24 2.03558 -0.00001 -0.00003 0.00007 0.00004 2.03563 A25 1.88305 0.00000 0.00000 0.00001 0.00001 1.88307 A26 1.94808 0.00002 -0.00001 0.00012 0.00011 1.94819 A27 1.98595 -0.00001 0.00001 -0.00004 -0.00003 1.98593 A28 1.87152 0.00000 -0.00002 0.00004 0.00001 1.87154 A29 1.86651 0.00001 0.00000 0.00000 0.00000 1.86651 A30 1.90339 -0.00001 0.00001 -0.00012 -0.00011 1.90328 A31 1.94008 0.00000 0.00000 0.00006 0.00006 1.94013 A32 1.92122 0.00001 -0.00001 -0.00001 -0.00001 1.92121 A33 1.92156 0.00000 -0.00001 0.00004 0.00003 1.92158 A34 1.88847 -0.00001 0.00001 -0.00007 -0.00006 1.88841 A35 1.90035 0.00000 0.00001 -0.00002 -0.00001 1.90034 A36 1.89113 0.00000 0.00000 -0.00001 -0.00001 1.89113 A37 1.94638 0.00000 -0.00001 0.00002 0.00001 1.94639 A38 1.90364 0.00000 0.00002 -0.00006 -0.00004 1.90359 A39 1.95797 0.00000 -0.00001 0.00006 0.00005 1.95803 A40 1.87237 0.00000 0.00001 -0.00004 -0.00003 1.87234 A41 1.88696 0.00000 -0.00002 0.00004 0.00002 1.88698 A42 1.89391 0.00000 0.00000 -0.00002 -0.00002 1.89389 A43 1.88856 0.00000 0.00001 -0.00003 -0.00001 1.88855 A44 1.93390 0.00000 -0.00002 0.00006 0.00003 1.93393 A45 1.96170 0.00000 0.00001 -0.00004 -0.00003 1.96167 A46 1.88549 0.00000 0.00002 -0.00002 -0.00001 1.88548 A47 1.89742 0.00000 0.00001 -0.00002 -0.00001 1.89741 A48 1.89501 0.00000 -0.00003 0.00005 0.00003 1.89504 A49 1.94261 -0.00001 0.00003 -0.00011 -0.00008 1.94253 A50 1.91081 0.00000 -0.00001 0.00001 0.00000 1.91081 A51 1.93744 0.00000 -0.00001 0.00002 0.00001 1.93745 A52 1.89505 0.00001 -0.00001 0.00006 0.00004 1.89509 A53 1.90195 0.00000 0.00000 0.00002 0.00002 1.90197 A54 1.87425 0.00000 0.00001 0.00001 0.00001 1.87426 A55 1.92058 0.00001 -0.00001 0.00003 0.00002 1.92060 A56 1.91456 0.00000 -0.00001 0.00002 0.00001 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-0.00008 -0.00008 1.03340 D307 -1.04723 0.00000 -0.00003 0.00001 -0.00002 -1.04725 D308 -3.13570 0.00000 -0.00001 -0.00003 -0.00004 -3.13574 Item Value Threshold Converged? Maximum Force 0.000106 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.004455 0.000060 NO RMS Displacement 0.001060 0.000040 NO Predicted change in Energy=-1.701330D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 13:45:01 2016, MaxMem= 2147483648 cpu: 36.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 7.42D-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 -2.135563 -0.207212 0.953001 2 15 0 1.501419 -0.251540 -0.509830 3 6 0 -2.527511 -1.229746 -0.552204 4 6 0 -3.075607 -2.526464 -0.288389 5 6 0 -3.612816 -3.264920 -1.348080 6 1 0 -4.046897 -4.242555 -1.155206 7 6 0 -3.605548 -2.772293 -2.652160 8 6 0 -3.003571 -1.549109 -2.914988 9 1 0 -2.967417 -1.182109 -3.938394 10 6 0 -2.436189 -0.769189 -1.893577 11 6 0 -3.125327 -3.145099 1.117565 12 1 0 -2.277984 -2.747612 1.691049 13 6 0 -4.413503 -2.746467 1.869273 14 1 0 -4.443510 -1.668710 2.057795 15 1 0 -4.461743 -3.265665 2.836859 16 1 0 -5.297140 -3.029207 1.280454 17 6 0 -2.992489 -4.682316 1.126098 18 1 0 -3.903068 -5.167443 0.749928 19 1 0 -2.844004 -5.023758 2.158922 20 1 0 -2.146950 -5.028090 0.520278 21 6 0 -1.732478 0.516379 -2.324315 22 1 0 -1.217611 0.933427 -1.452088 23 6 0 -0.673261 0.224700 -3.410641 24 1 0 0.080564 -0.483537 -3.051166 25 1 0 -0.170375 1.157870 -3.690940 26 1 0 -1.140604 -0.181017 -4.316938 27 6 0 -2.717114 1.571116 -2.868775 28 1 0 -3.238877 1.178427 -3.752978 29 1 0 -2.165695 2.470595 -3.171375 30 1 0 -3.462050 1.859072 -2.125215 31 6 0 -2.829458 1.495872 0.668859 32 6 0 -2.085261 2.686394 0.938289 33 6 0 -2.642779 3.931728 0.615445 34 1 0 -2.063435 4.834108 0.789732 35 6 0 -3.936658 4.039819 0.112409 36 6 0 -4.704997 2.889568 -0.026313 37 1 0 -5.737332 2.968471 -0.361842 38 6 0 -4.188024 1.617389 0.254800 39 6 0 -0.772219 2.668100 1.696508 40 1 0 -0.160158 1.832004 1.267524 41 6 0 0.113658 3.915126 1.579475 42 1 0 0.250671 4.220855 0.539355 43 1 0 1.099294 3.698113 2.004923 44 1 0 -0.326790 4.751285 2.140403 45 6 0 -1.032379 2.357283 3.187223 46 1 0 -1.603758 3.186124 3.626976 47 1 0 -0.083580 2.254751 3.729588 48 1 0 -1.612614 1.435906 3.317102 49 6 0 -5.168705 0.449526 0.162238 50 1 0 -4.637178 -0.480038 0.353677 51 6 0 -6.241350 0.583340 1.263300 52 1 0 -5.775910 0.641889 2.255872 53 1 0 -6.912688 -0.286237 1.241878 54 1 0 -6.844724 1.489144 1.115064 55 6 0 -5.817947 0.305716 -1.226725 56 1 0 -6.396832 1.200757 -1.492461 57 1 0 -6.502923 -0.552788 -1.226149 58 1 0 -5.058123 0.138488 -1.996238 59 6 0 2.741821 -1.638169 -0.387988 60 6 0 4.018675 -1.469192 -0.986686 61 6 0 4.990259 -2.466371 -0.814280 62 1 0 5.976572 -2.317482 -1.251113 63 6 0 4.714633 -3.635977 -0.114548 64 6 0 3.420577 -3.856836 0.359973 65 1 0 3.185552 -4.803763 0.839299 66 6 0 2.419005 -2.889826 0.210692 67 6 0 4.372749 -0.295612 -1.901515 68 1 0 3.490044 0.338948 -2.009084 69 6 0 5.512258 0.580491 -1.351958 70 1 0 5.238323 1.030059 -0.392538 71 1 0 5.739845 1.389166 -2.060014 72 1 0 6.425358 -0.014845 -1.212179 73 6 0 4.710987 -0.807066 -3.318484 74 1 0 5.617984 -1.426022 -3.311092 75 1 0 4.884994 0.044203 -3.991399 76 1 0 3.888118 -1.411214 -3.721900 77 6 0 0.977488 -3.261249 0.532745 78 1 0 0.475021 -2.362210 0.960615 79 6 0 0.242396 -3.597958 -0.779862 80 1 0 0.321817 -2.774247 -1.498230 81 1 0 -0.819868 -3.790842 -0.603497 82 1 0 0.699901 -4.491726 -1.226617 83 6 0 0.788312 -4.366594 1.580110 84 1 0 1.119025 -5.338316 1.189513 85 1 0 -0.274415 -4.455844 1.831835 86 1 0 1.353123 -4.149104 2.495334 87 6 0 2.479432 1.241523 0.118757 88 6 0 2.424919 2.418004 -0.686116 89 6 0 3.071946 3.583972 -0.260234 90 1 0 3.019793 4.473517 -0.885428 91 6 0 3.784782 3.620592 0.933453 92 6 0 3.862220 2.470244 1.711180 93 1 0 4.439892 2.487530 2.633233 94 6 0 3.229096 1.274297 1.335003 95 6 0 1.726726 2.470159 -2.042532 96 1 0 1.399539 1.455041 -2.282516 97 6 0 0.473345 3.362748 -2.009596 98 1 0 -0.260559 2.998468 -1.281734 99 1 0 -0.006846 3.377747 -2.996983 100 1 0 0.738112 4.396172 -1.745059 101 6 0 2.685646 2.916027 -3.164773 102 1 0 3.002385 3.959439 -3.032517 103 1 0 2.181021 2.837573 -4.137595 104 1 0 3.584015 2.286907 -3.186324 105 6 0 3.461737 0.079205 2.261365 106 1 0 2.876553 -0.770245 1.905109 107 6 0 4.941234 -0.360772 2.237163 108 1 0 5.253877 -0.635855 1.226423 109 1 0 5.078787 -1.232777 2.890608 110 1 0 5.590580 0.447891 2.600157 111 6 0 3.027794 0.371338 3.712816 112 1 0 3.644216 1.162051 4.161228 113 1 0 3.146069 -0.534670 4.322725 114 1 0 1.976484 0.680800 3.757472 115 32 0 0.190242 -0.267251 1.567808 116 1 0 4.283480 4.534942 1.251715 117 1 0 -4.048270 -3.352842 -3.460185 118 1 0 -4.352244 5.016492 -0.129652 119 1 0 5.486541 -4.390715 0.026596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760182 0.0493989 0.0413553 Leave Link 202 at Fri Feb 5 13:45:01 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1502290436 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431522717 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8070767719 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 13:45:01 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.78D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5800005718 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 13:51:22 2016, MaxMem= 2147483648 cpu: 3034.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 13:51:23 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000004 -0.000258 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. Leave Link 401 at Fri Feb 5 13:51:32 2016, MaxMem= 2147483648 cpu: 72.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911076248 DIIS: error= 2.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911076248 IErMin= 1 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.47D-04 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 E= -4630.00911390344 Delta-E= -0.000003140964 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911390344 IErMin= 2 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-01 0.941D+00 Coeff: 0.585D-01 0.941D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.64D-04 DE=-3.14D-06 OVMax= 8.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 8.02D-01 E= -4630.00911311201 Delta-E= 0.000000791433 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911390344 IErMin= 2 ErrMin= 5.19D-06 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02 0.721D+00 0.277D+00 Coeff: 0.217D-02 0.721D+00 0.277D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=1.28D-04 DE= 7.91D-07 OVMax= 6.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 9.23D-01 3.27D-01 E= -4630.00911402031 Delta-E= -0.000000908305 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911402031 IErMin= 4 ErrMin= 3.45D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.465D+00 0.203D+00 0.334D+00 Coeff: -0.145D-02 0.465D+00 0.203D+00 0.334D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.66D-05 DE=-9.08D-07 OVMax= 6.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.93D-08 CP: 1.00D+00 9.32D-01 3.23D-01 4.33D-01 E= -4630.00911406166 Delta-E= -0.000000041349 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911406166 IErMin= 5 ErrMin= 7.47D-07 ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.251D+00 0.112D+00 0.220D+00 0.418D+00 Coeff: -0.100D-02 0.251D+00 0.112D+00 0.220D+00 0.418D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=4.22D-06 DE=-4.13D-08 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 9.34D-01 3.21D-01 4.32D-01 5.92D-01 E= -4630.00911406388 Delta-E= -0.000000002221 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911406388 IErMin= 6 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-03 0.116D+00 0.518D-01 0.110D+00 0.305D+00 0.418D+00 Coeff: -0.520D-03 0.116D+00 0.518D-01 0.110D+00 0.305D+00 0.418D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.25D-06 DE=-2.22D-09 OVMax= 5.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 9.33D-01 3.21D-01 4.25D-01 6.26D-01 CP: 5.99D-01 E= -4630.00911406375 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4630.00911406388 IErMin= 7 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.402D-01 0.182D-01 0.417D-01 0.146D+00 0.296D+00 Coeff-Com: 0.458D+00 Coeff: -0.184D-03 0.402D-01 0.182D-01 0.417D-01 0.146D+00 0.296D+00 Coeff: 0.458D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=8.21D-07 DE= 1.38D-10 OVMax= 2.71D-06 SCF Done: E(RB97D) = -4630.00911406 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0026 KE= 4.617922598607D+03 PE=-2.974624660908D+04 EE= 1.109150781964D+04 Leave Link 502 at Fri Feb 5 14:02:33 2016, MaxMem= 2147483648 cpu: 5259.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 14:02:35 2016, MaxMem= 2147483648 cpu: 15.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 14:02:36 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 14:05:12 2016, MaxMem= 2147483648 cpu: 1245.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.92819997D-02 1.23841199D-01 3.69840592D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005585 -0.000024946 0.000010146 2 15 -0.000010501 0.000012272 0.000051460 3 6 -0.000002200 -0.000006608 -0.000007961 4 6 0.000010933 0.000013890 0.000001944 5 6 0.000000011 -0.000000513 0.000007240 6 1 -0.000002349 -0.000005915 0.000002136 7 6 0.000001233 -0.000001821 -0.000005600 8 6 0.000005188 -0.000005595 -0.000000501 9 1 0.000002057 0.000004649 -0.000000218 10 6 -0.000015512 0.000000569 0.000011933 11 6 -0.000011531 -0.000009978 -0.000005108 12 1 -0.000000754 -0.000004254 0.000003546 13 6 -0.000004644 -0.000001802 -0.000000990 14 1 0.000003631 -0.000001731 0.000004897 15 1 -0.000002984 0.000001778 -0.000000879 16 1 0.000006579 0.000000761 -0.000003962 17 6 -0.000001047 0.000008085 -0.000000320 18 1 0.000001045 -0.000002631 -0.000003669 19 1 0.000002118 0.000003363 -0.000001599 20 1 0.000003921 0.000000602 0.000001269 21 6 0.000009267 -0.000007186 -0.000002345 22 1 0.000003672 0.000000918 0.000004763 23 6 -0.000007263 -0.000000769 0.000002676 24 1 -0.000004291 0.000002096 -0.000001900 25 1 -0.000003010 0.000000276 0.000000909 26 1 0.000006745 -0.000002092 0.000000743 27 6 -0.000003828 -0.000001339 -0.000001735 28 1 -0.000002198 -0.000000944 -0.000002054 29 1 0.000000139 0.000000652 -0.000001587 30 1 0.000004566 0.000004817 0.000006416 31 6 -0.000007460 -0.000005111 -0.000016185 32 6 -0.000014810 0.000016336 0.000006893 33 6 0.000012090 0.000009695 -0.000006134 34 1 0.000005282 -0.000002997 0.000001017 35 6 -0.000005700 -0.000001400 -0.000000664 36 6 -0.000006142 -0.000007822 0.000004258 37 1 0.000003436 -0.000003796 -0.000009328 38 6 0.000009243 0.000004284 0.000000026 39 6 0.000028976 0.000001481 0.000010096 40 1 -0.000011865 -0.000021689 -0.000011240 41 6 -0.000008989 0.000002420 0.000001685 42 1 0.000001901 -0.000001982 -0.000001124 43 1 0.000004427 -0.000004251 0.000001869 44 1 -0.000000524 0.000001107 -0.000002889 45 6 -0.000009638 0.000004128 -0.000001510 46 1 0.000000188 0.000001943 0.000001991 47 1 0.000001749 0.000001106 0.000001824 48 1 0.000002309 -0.000000072 -0.000004836 49 6 0.000003865 0.000030872 -0.000009420 50 1 -0.000003179 -0.000009837 0.000000782 51 6 0.000002431 -0.000005292 -0.000004610 52 1 -0.000003865 -0.000000163 0.000002447 53 1 0.000002442 -0.000000551 0.000001534 54 1 -0.000001107 -0.000001173 -0.000000622 55 6 -0.000016383 0.000005144 0.000005079 56 1 0.000006041 0.000007107 -0.000002934 57 1 0.000002593 -0.000005727 -0.000002574 58 1 0.000006508 -0.000003199 0.000007740 59 6 0.000001630 -0.000003453 -0.000007264 60 6 -0.000016429 0.000013955 -0.000002984 61 6 0.000015471 0.000007644 0.000006957 62 1 -0.000002504 -0.000000706 -0.000006327 63 6 -0.000006848 -0.000000168 0.000000868 64 6 -0.000024427 -0.000020002 -0.000001031 65 1 0.000009517 0.000007135 0.000005641 66 6 0.000012918 0.000014589 0.000002917 67 6 0.000006122 -0.000006437 0.000002017 68 1 -0.000008811 -0.000005360 -0.000008167 69 6 0.000003747 -0.000003196 -0.000001387 70 1 0.000004336 0.000001142 0.000005846 71 1 0.000000685 0.000000841 0.000001782 72 1 -0.000002440 -0.000003173 -0.000003562 73 6 0.000008355 -0.000001222 0.000014666 74 1 -0.000005383 -0.000005170 0.000002049 75 1 -0.000002588 0.000002942 -0.000001203 76 1 -0.000000884 -0.000000968 -0.000001872 77 6 0.000001025 -0.000005798 -0.000054795 78 1 -0.000005314 0.000011409 0.000017894 79 6 0.000009676 0.000001940 0.000031680 80 1 -0.000004859 -0.000002322 -0.000003210 81 1 -0.000004782 -0.000002634 -0.000007082 82 1 -0.000002343 -0.000007032 -0.000002470 83 6 0.000015943 -0.000004220 0.000014380 84 1 -0.000008565 -0.000003368 -0.000006975 85 1 -0.000002323 0.000002851 0.000000454 86 1 0.000000703 -0.000002006 0.000005507 87 6 0.000012879 -0.000010557 -0.000008304 88 6 0.000015381 -0.000010774 0.000002424 89 6 -0.000000386 0.000007605 0.000007973 90 1 -0.000006821 0.000001947 -0.000000735 91 6 0.000004869 0.000004949 -0.000011051 92 6 -0.000003973 -0.000010622 0.000002426 93 1 0.000001109 0.000002211 0.000003715 94 6 -0.000000385 -0.000000467 -0.000000320 95 6 -0.000019418 0.000006291 -0.000016799 96 1 -0.000003867 0.000003485 0.000000509 97 6 0.000002168 -0.000007182 -0.000005552 98 1 0.000003481 0.000001686 0.000002653 99 1 0.000002555 -0.000003318 0.000003285 100 1 -0.000007341 0.000004642 0.000002726 101 6 0.000006252 -0.000005707 0.000010418 102 1 0.000000457 0.000002453 -0.000005248 103 1 0.000000767 0.000002945 -0.000002813 104 1 0.000000089 -0.000001225 0.000000680 105 6 0.000007398 0.000003878 0.000003725 106 1 0.000002218 -0.000006813 -0.000007378 107 6 0.000004319 0.000007158 0.000004442 108 1 -0.000005261 -0.000004443 -0.000008281 109 1 0.000001364 -0.000001697 0.000000242 110 1 -0.000002171 0.000002675 0.000000459 111 6 0.000001385 -0.000002592 -0.000015514 112 1 -0.000003884 0.000003014 0.000002975 113 1 0.000003569 0.000000702 0.000005050 114 1 0.000003337 -0.000001932 -0.000000026 115 32 -0.000009199 0.000033911 -0.000019485 116 1 0.000000503 0.000001576 0.000001942 117 1 -0.000000621 -0.000001616 0.000000407 118 1 0.000002816 0.000001915 -0.000000816 119 1 -0.000003613 0.000001526 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054795 RMS 0.000008299 Leave Link 716 at Fri Feb 5 14:05:12 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000059246 RMS 0.000008256 Search for a local minimum. Step number 33 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82556D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -6.83D-08 DEPred=-1.70D-07 R= 4.02D-01 Trust test= 4.02D-01 RLast= 5.07D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00231 0.00233 0.00235 0.00237 Eigenvalues --- 0.00239 0.00245 0.00253 0.00262 0.00277 Eigenvalues --- 0.00318 0.00351 0.00390 0.00436 0.00540 Eigenvalues --- 0.00654 0.00760 0.00950 0.00991 0.01115 Eigenvalues --- 0.01213 0.01261 0.01272 0.01317 0.01330 Eigenvalues --- 0.01370 0.01408 0.01529 0.01637 0.01761 Eigenvalues --- 0.01901 0.01983 0.02060 0.02095 0.02117 Eigenvalues --- 0.02123 0.02127 0.02137 0.02140 0.02152 Eigenvalues --- 0.02156 0.02168 0.02174 0.02179 0.02183 Eigenvalues --- 0.02189 0.02204 0.02210 0.02218 0.02227 Eigenvalues --- 0.02413 0.02665 0.02748 0.03358 0.03433 Eigenvalues --- 0.03554 0.03655 0.03726 0.03819 0.03904 Eigenvalues --- 0.03946 0.04296 0.04417 0.04512 0.04658 Eigenvalues --- 0.04837 0.04856 0.04890 0.04910 0.04930 Eigenvalues --- 0.05019 0.05073 0.05145 0.05236 0.05342 Eigenvalues --- 0.05357 0.05366 0.05382 0.05389 0.05396 Eigenvalues --- 0.05400 0.05416 0.05431 0.05438 0.05442 Eigenvalues --- 0.05446 0.05451 0.05458 0.05467 0.05499 Eigenvalues --- 0.05521 0.05550 0.05555 0.05559 0.05560 Eigenvalues --- 0.05567 0.05571 0.05590 0.05599 0.05606 Eigenvalues --- 0.05612 0.05618 0.05621 0.05650 0.05665 Eigenvalues --- 0.05667 0.05695 0.05704 0.05726 0.05808 Eigenvalues --- 0.05941 0.06049 0.06531 0.07225 0.07568 Eigenvalues --- 0.08906 0.09877 0.10621 0.11633 0.13796 Eigenvalues --- 0.14491 0.15387 0.15724 0.15782 0.15876 Eigenvalues --- 0.15984 0.15985 0.15989 0.15993 0.15995 Eigenvalues --- 0.15996 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16008 0.16011 0.16017 0.16024 0.16030 Eigenvalues --- 0.16034 0.16044 0.16060 0.16067 0.16093 Eigenvalues --- 0.16128 0.16193 0.16212 0.16242 0.16312 Eigenvalues --- 0.16491 0.16763 0.17032 0.17106 0.17299 Eigenvalues --- 0.17590 0.17951 0.18220 0.18257 0.18338 Eigenvalues --- 0.18493 0.18784 0.19011 0.19390 0.19775 Eigenvalues --- 0.20187 0.20849 0.21634 0.21857 0.22052 Eigenvalues --- 0.22091 0.22184 0.22257 0.22419 0.22994 Eigenvalues --- 0.23274 0.23405 0.23499 0.23778 0.24212 Eigenvalues --- 0.24513 0.24682 0.24760 0.24812 0.25194 Eigenvalues --- 0.25635 0.26071 0.27765 0.28032 0.28127 Eigenvalues --- 0.28184 0.28199 0.28225 0.28257 0.28298 Eigenvalues --- 0.28329 0.28346 0.28450 0.28526 0.28544 Eigenvalues --- 0.28582 0.28690 0.28926 0.28988 0.29179 Eigenvalues --- 0.29460 0.29491 0.29788 0.29987 0.30434 Eigenvalues --- 0.30608 0.31200 0.31307 0.31729 0.32505 Eigenvalues --- 0.32700 0.32796 0.33624 0.33699 0.33787 Eigenvalues --- 0.33810 0.33814 0.33831 0.33841 0.33849 Eigenvalues --- 0.33862 0.33868 0.33870 0.33873 0.33878 Eigenvalues --- 0.33879 0.33888 0.33897 0.33907 0.33914 Eigenvalues --- 0.33920 0.33927 0.33938 0.33949 0.33960 Eigenvalues --- 0.33968 0.33978 0.33981 0.33985 0.33990 Eigenvalues --- 0.33996 0.34005 0.34025 0.34038 0.34055 Eigenvalues --- 0.34065 0.34106 0.34121 0.34143 0.34178 Eigenvalues --- 0.34194 0.34211 0.34255 0.34263 0.34319 Eigenvalues --- 0.34344 0.34376 0.34465 0.34509 0.34585 Eigenvalues --- 0.34681 0.34737 0.34928 0.34978 0.34984 Eigenvalues --- 0.34994 0.35010 0.35026 0.35054 0.35086 Eigenvalues --- 0.35103 0.35157 0.35242 0.35265 0.35331 Eigenvalues --- 0.35392 0.35676 0.36488 0.37049 0.37884 Eigenvalues --- 0.38546 0.39416 0.40213 0.41543 0.42312 Eigenvalues --- 0.42867 0.43055 0.43315 0.44051 0.44899 Eigenvalues --- 0.45094 0.45342 0.45478 0.45530 0.45560 Eigenvalues --- 0.45675 0.45823 0.46548 0.46852 0.46956 Eigenvalues --- 0.47113 0.47511 0.49246 0.54850 0.64823 Eigenvalues --- 0.75250 0.76825 0.97050 1.09835 1.45323 Eigenvalues --- 2.71782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.60075253D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.53D-06 SmlDif= 1.00D-05 RMS Error= 0.1594871333D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82711 0.19821 -0.02181 -0.02477 0.02126 Iteration 1 RMS(Cart)= 0.00068145 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.30D-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 3.51755 0.00000 0.00001 -0.00004 -0.00003 3.51752 R2 3.51648 -0.00001 0.00001 -0.00010 -0.00009 3.51639 R3 4.54752 -0.00001 0.00004 -0.00021 -0.00017 4.54734 R4 3.52330 -0.00001 0.00000 -0.00004 -0.00003 3.52327 R5 3.57596 0.00003 0.00000 0.00011 0.00011 3.57607 R6 4.64274 0.00001 0.00003 -0.00004 0.00000 4.64273 R7 2.70666 0.00000 0.00000 0.00002 0.00001 2.70667 R8 2.68563 0.00002 0.00000 0.00002 0.00002 2.68565 R9 2.64349 0.00000 0.00000 0.00000 0.00000 2.64350 R10 2.90421 0.00000 -0.00001 0.00004 0.00003 2.90424 R11 2.05398 0.00000 0.00000 -0.00002 -0.00002 2.05396 R12 2.63436 0.00000 0.00000 -0.00001 -0.00001 2.63436 R13 2.62368 0.00000 0.00000 -0.00001 -0.00001 2.62367 R14 2.05793 0.00000 0.00000 -0.00001 -0.00001 2.05792 R15 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R16 2.65470 -0.00001 0.00000 -0.00003 -0.00002 2.65468 R17 2.88666 0.00001 0.00000 0.00001 0.00001 2.88667 R18 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R19 2.91739 0.00000 0.00000 0.00000 0.00000 2.91739 R20 2.91579 0.00001 0.00001 0.00000 0.00000 2.91579 R21 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07652 -0.00001 0.00000 -0.00002 -0.00002 2.07650 R24 2.07526 0.00000 0.00000 -0.00001 -0.00001 2.07525 R25 2.07471 0.00000 0.00000 0.00001 0.00001 2.07471 R26 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 R27 2.06992 0.00000 0.00000 -0.00001 -0.00001 2.06990 R28 2.91969 0.00000 -0.00001 0.00002 0.00001 2.91970 R29 2.91436 0.00000 0.00000 -0.00001 -0.00001 2.91434 R30 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 R31 2.07205 0.00000 0.00000 0.00001 0.00000 2.07205 R32 2.07387 0.00000 0.00000 -0.00002 -0.00002 2.07386 R33 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07720 R34 2.07413 0.00000 0.00000 -0.00001 -0.00001 2.07412 R35 2.06208 -0.00001 0.00000 -0.00002 -0.00002 2.06206 R36 2.70156 0.00000 0.00000 -0.00003 -0.00003 2.70153 R37 2.69371 -0.00001 0.00000 -0.00002 -0.00002 2.69369 R38 2.64960 -0.00001 0.00000 -0.00003 -0.00003 2.64958 R39 2.86548 0.00000 0.00000 0.00000 0.00000 2.86548 R40 2.05303 0.00000 0.00000 0.00000 0.00000 2.05304 R41 2.63130 0.00000 0.00000 -0.00001 0.00000 2.63130 R42 2.62710 0.00000 0.00000 0.00000 0.00000 2.62710 R43 2.05728 0.00000 0.00000 -0.00001 -0.00001 2.05727 R44 2.05670 -0.00001 0.00000 -0.00002 -0.00001 2.05668 R45 2.64880 0.00001 0.00000 0.00001 0.00001 2.64881 R46 2.88714 0.00001 0.00000 0.00002 0.00003 2.88717 R47 2.11928 -0.00003 0.00001 -0.00012 -0.00010 2.11917 R48 2.89908 0.00000 0.00000 -0.00002 -0.00001 2.89907 R49 2.91932 0.00000 0.00000 0.00002 0.00002 2.91934 R50 2.06499 0.00000 0.00000 0.00002 0.00001 2.06500 R51 2.06973 0.00000 0.00000 0.00001 0.00001 2.06973 R52 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07597 R54 2.07431 0.00000 0.00000 -0.00001 0.00000 2.07430 R55 2.07223 0.00000 0.00000 -0.00001 -0.00001 2.07222 R56 2.05560 -0.00001 0.00000 -0.00002 -0.00002 2.05558 R57 2.91582 0.00000 0.00000 -0.00001 -0.00001 2.91582 R58 2.91007 0.00001 0.00000 0.00003 0.00003 2.91009 R59 2.07463 0.00000 0.00000 -0.00001 -0.00001 2.07462 R60 2.07639 0.00000 0.00000 -0.00001 -0.00001 2.07638 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.07597 -0.00001 0.00000 -0.00003 -0.00003 2.07594 R63 2.07545 -0.00001 0.00000 -0.00001 -0.00001 2.07544 R64 2.06789 0.00001 0.00000 0.00000 0.00001 2.06790 R65 2.68404 -0.00001 0.00000 -0.00002 -0.00002 2.68402 R66 2.69196 -0.00001 -0.00001 0.00005 0.00004 2.69200 R67 2.65105 0.00001 0.00000 0.00001 0.00001 2.65106 R68 2.89046 0.00002 0.00001 0.00000 0.00001 2.89047 R69 2.05781 0.00000 0.00000 -0.00001 -0.00001 2.05780 R70 2.62772 0.00000 0.00001 -0.00003 -0.00003 2.62769 R71 2.63786 0.00000 0.00000 -0.00002 -0.00002 2.63785 R72 2.05745 0.00000 0.00000 -0.00001 -0.00001 2.05744 R73 2.05421 0.00000 0.00000 -0.00001 -0.00001 2.05420 R74 2.64598 -0.00002 0.00000 -0.00004 -0.00003 2.64595 R75 2.87813 0.00000 -0.00001 0.00005 0.00004 2.87817 R76 2.06440 0.00001 0.00000 0.00000 0.00001 2.06440 R77 2.90800 0.00001 0.00000 0.00000 0.00001 2.90801 R78 2.91765 0.00001 0.00000 0.00001 0.00001 2.91766 R79 2.06805 -0.00001 0.00000 -0.00001 -0.00001 2.06804 R80 2.07620 0.00000 0.00000 -0.00001 -0.00001 2.07620 R81 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07673 R82 2.07509 -0.00001 0.00000 -0.00001 -0.00001 2.07508 R83 2.07677 0.00000 0.00000 -0.00001 -0.00001 2.07676 R84 2.07427 0.00000 0.00000 -0.00001 -0.00001 2.07427 R85 2.10755 -0.00001 0.00002 -0.00011 -0.00009 2.10745 R86 2.91329 0.00001 0.00000 0.00005 0.00005 2.91333 R87 2.89970 -0.00001 0.00000 -0.00005 -0.00005 2.89965 R88 2.07083 0.00000 0.00000 0.00001 0.00001 2.07084 R89 2.06726 0.00001 0.00000 -0.00001 0.00000 2.06725 R90 2.07674 -0.00001 0.00000 -0.00002 -0.00002 2.07672 R91 2.07541 -0.00001 0.00000 -0.00003 -0.00003 2.07538 R92 2.07071 0.00000 0.00000 -0.00001 -0.00001 2.07070 R93 2.07349 0.00000 0.00000 -0.00001 -0.00001 2.07348 R94 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 R95 2.70061 0.00002 0.00001 0.00002 0.00003 2.70063 R96 2.64528 -0.00001 0.00000 -0.00003 -0.00003 2.64525 R97 2.88458 0.00000 0.00000 -0.00002 -0.00001 2.88456 R98 2.05701 0.00000 0.00000 -0.00002 -0.00002 2.05699 R99 2.62826 0.00000 0.00000 0.00000 0.00000 2.62826 R100 2.62812 -0.00001 0.00000 -0.00003 -0.00003 2.62809 R101 2.05800 0.00000 0.00000 -0.00001 -0.00001 2.05799 R102 2.05640 0.00000 0.00000 -0.00002 -0.00002 2.05638 R103 2.65414 0.00001 0.00000 0.00001 0.00001 2.65415 R104 2.89104 0.00001 0.00000 0.00003 0.00003 2.89107 R105 2.06587 0.00000 0.00000 -0.00001 0.00000 2.06586 R106 2.90844 0.00000 0.00000 0.00000 -0.00001 2.90843 R107 2.91395 0.00001 0.00000 0.00002 0.00002 2.91397 R108 2.07104 0.00000 0.00000 -0.00002 -0.00002 2.07102 R109 2.07504 0.00000 0.00000 -0.00001 -0.00001 2.07503 R110 2.07702 -0.00001 0.00000 -0.00003 -0.00002 2.07699 R111 2.07571 0.00000 0.00000 -0.00001 -0.00001 2.07570 R112 2.07628 0.00000 0.00000 0.00000 0.00000 2.07627 R113 2.07296 0.00000 0.00000 0.00000 0.00000 2.07295 R114 2.06225 -0.00001 0.00000 -0.00001 -0.00002 2.06223 R115 2.91721 0.00000 0.00000 0.00000 0.00000 2.91721 R116 2.91555 0.00001 0.00000 0.00004 0.00003 2.91558 R117 2.06578 -0.00001 0.00000 -0.00003 -0.00003 2.06576 R118 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 R119 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 R120 2.07550 -0.00001 0.00000 -0.00002 -0.00002 2.07548 R121 2.07597 0.00000 0.00000 -0.00001 -0.00001 2.07596 R122 2.07269 0.00000 0.00000 -0.00001 -0.00001 2.07268 A1 1.87630 0.00000 -0.00002 0.00010 0.00008 1.87638 A2 1.97839 -0.00003 -0.00002 0.00012 0.00010 1.97849 A3 2.00672 0.00005 -0.00006 0.00048 0.00042 2.00714 A4 1.79389 0.00002 0.00001 0.00003 0.00004 1.79393 A5 1.87029 -0.00001 -0.00005 0.00026 0.00021 1.87050 A6 1.57076 0.00002 0.00013 -0.00045 -0.00032 1.57044 A7 2.01415 -0.00004 -0.00001 0.00000 0.00000 2.01414 A8 2.17935 0.00004 0.00001 -0.00002 -0.00001 2.17934 A9 2.08499 0.00000 -0.00001 0.00003 0.00002 2.08501 A10 2.07756 0.00000 0.00001 -0.00004 -0.00003 2.07753 A11 2.14756 -0.00003 -0.00002 0.00002 0.00000 2.14756 A12 2.05793 0.00003 0.00001 0.00002 0.00003 2.05796 A13 2.08720 0.00000 0.00000 0.00001 0.00001 2.08721 A14 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A15 2.07822 0.00000 0.00000 -0.00002 -0.00001 2.07821 A16 2.08366 0.00000 0.00000 0.00002 0.00002 2.08369 A17 2.09855 0.00000 0.00000 -0.00001 -0.00001 2.09854 A18 2.10072 0.00000 0.00000 -0.00002 -0.00002 2.10070 A19 2.08258 0.00000 0.00000 0.00000 0.00000 2.08257 A20 2.12539 0.00000 0.00000 -0.00001 -0.00001 2.12538 A21 2.07522 0.00000 0.00000 0.00001 0.00001 2.07523 A22 2.07189 0.00000 0.00000 -0.00001 -0.00001 2.07189 A23 2.17545 0.00002 0.00000 -0.00001 -0.00001 2.17544 A24 2.03563 -0.00001 -0.00001 0.00002 0.00001 2.03564 A25 1.88307 0.00000 -0.00001 -0.00003 -0.00004 1.88303 A26 1.94819 -0.00001 -0.00001 0.00006 0.00005 1.94824 A27 1.98593 0.00001 0.00000 0.00001 0.00001 1.98594 A28 1.87154 0.00000 0.00000 0.00001 0.00001 1.87155 A29 1.86651 0.00000 0.00000 0.00000 0.00000 1.86650 A30 1.90328 0.00000 0.00002 -0.00005 -0.00003 1.90325 A31 1.94013 -0.00001 -0.00001 0.00000 -0.00001 1.94012 A32 1.92121 0.00001 0.00000 0.00001 0.00001 1.92122 A33 1.92158 0.00000 -0.00001 0.00002 0.00002 1.92160 A34 1.88841 0.00000 0.00001 -0.00002 -0.00001 1.88840 A35 1.90034 0.00000 0.00000 0.00000 0.00001 1.90035 A36 1.89113 0.00000 0.00000 -0.00001 -0.00001 1.89111 A37 1.94639 0.00000 0.00000 0.00001 0.00000 1.94640 A38 1.90359 0.00000 0.00001 -0.00002 -0.00001 1.90358 A39 1.95803 0.00000 -0.00001 0.00003 0.00002 1.95804 A40 1.87234 0.00000 0.00001 -0.00003 -0.00002 1.87232 A41 1.88698 0.00000 0.00000 0.00002 0.00002 1.88700 A42 1.89389 0.00000 0.00000 -0.00002 -0.00001 1.89388 A43 1.88855 0.00000 0.00000 -0.00001 0.00000 1.88854 A44 1.93393 0.00000 -0.00001 0.00005 0.00004 1.93397 A45 1.96167 0.00000 0.00000 -0.00005 -0.00005 1.96162 A46 1.88548 0.00000 0.00000 -0.00002 -0.00002 1.88546 A47 1.89741 0.00000 0.00000 0.00001 0.00001 1.89741 A48 1.89504 0.00000 0.00000 0.00002 0.00002 1.89506 A49 1.94253 -0.00001 0.00001 -0.00008 -0.00007 1.94246 A50 1.91081 0.00000 0.00000 -0.00001 -0.00001 1.91080 A51 1.93745 0.00001 0.00000 0.00005 0.00005 1.93750 A52 1.89509 0.00000 -0.00001 0.00004 0.00004 1.89512 A53 1.90197 0.00000 0.00000 0.00000 0.00000 1.90197 A54 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87425 A55 1.92060 0.00000 0.00000 0.00002 0.00002 1.92062 A56 1.91457 0.00000 0.00000 0.00002 0.00001 1.91459 A57 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0.00069 0.00061 -1.22170 D254 0.95841 0.00000 -0.00008 0.00073 0.00065 0.95906 D255 0.00883 0.00000 0.00002 -0.00010 -0.00009 0.00874 D256 3.14113 0.00000 0.00000 -0.00004 -0.00004 3.14110 D257 -3.12255 0.00000 0.00001 -0.00013 -0.00012 -3.12267 D258 0.00975 0.00000 0.00000 -0.00007 -0.00007 0.00968 D259 3.11476 0.00000 -0.00001 0.00003 0.00001 3.11478 D260 -0.01262 0.00000 0.00000 0.00002 0.00002 -0.01260 D261 -0.01756 0.00000 0.00000 -0.00004 -0.00004 -0.01759 D262 3.13825 0.00000 0.00001 -0.00004 -0.00003 3.13822 D263 -0.00389 0.00000 -0.00002 0.00011 0.00009 -0.00380 D264 3.09330 0.00000 -0.00003 0.00014 0.00011 3.09341 D265 -3.13136 0.00000 -0.00001 0.00011 0.00010 -3.13126 D266 -0.03417 0.00000 -0.00002 0.00014 0.00012 -0.03406 D267 -0.10721 0.00000 -0.00002 -0.00018 -0.00020 -0.10741 D268 1.94093 0.00000 -0.00001 -0.00021 -0.00022 1.94072 D269 -2.19018 -0.00001 -0.00003 -0.00016 -0.00019 -2.19037 D270 3.08197 0.00000 -0.00001 -0.00021 -0.00022 3.08175 D271 -1.15307 0.00000 0.00001 -0.00024 -0.00024 -1.15331 D272 0.99900 -0.00001 -0.00001 -0.00019 -0.00021 0.99879 D273 -1.04638 -0.00001 -0.00008 0.00004 -0.00004 -1.04642 D274 -3.13912 -0.00001 -0.00009 0.00010 0.00001 -3.13911 D275 1.05993 0.00000 -0.00008 0.00009 0.00001 1.05994 D276 1.00862 0.00000 -0.00007 0.00005 -0.00002 1.00859 D277 -1.08412 0.00000 -0.00009 0.00011 0.00002 -1.08409 D278 3.11493 0.00000 -0.00008 0.00010 0.00002 3.11495 D279 3.04551 0.00000 -0.00006 -0.00002 -0.00008 3.04543 D280 0.95278 0.00000 -0.00007 0.00004 -0.00003 0.95275 D281 -1.13136 0.00000 -0.00007 0.00003 -0.00003 -1.13139 D282 -1.16266 0.00000 0.00000 0.00000 0.00000 -1.16266 D283 3.03544 0.00000 0.00000 -0.00001 -0.00001 3.03542 D284 0.94189 0.00000 0.00000 -0.00001 -0.00001 0.94188 D285 3.06920 0.00000 0.00000 0.00004 0.00004 3.06924 D286 0.98412 0.00000 -0.00001 0.00003 0.00002 0.98414 D287 -1.10942 0.00000 -0.00001 0.00003 0.00002 -1.10940 D288 1.02931 0.00000 -0.00002 0.00010 0.00009 1.02940 D289 -1.05577 0.00000 -0.00002 0.00009 0.00007 -1.05570 D290 3.13387 0.00000 -0.00002 0.00009 0.00007 3.13395 D291 -1.02884 0.00000 0.00001 0.00008 0.00008 -1.02876 D292 -3.11900 0.00000 0.00000 0.00008 0.00008 -3.11891 D293 1.08095 0.00000 0.00000 0.00008 0.00008 1.08103 D294 1.04598 0.00000 0.00002 0.00003 0.00006 1.04604 D295 -1.04417 0.00000 0.00002 0.00004 0.00006 -1.04412 D296 -3.12741 0.00000 0.00002 0.00004 0.00005 -3.12736 D297 3.07745 0.00000 0.00003 -0.00002 0.00001 3.07746 D298 0.98729 0.00000 0.00002 -0.00001 0.00001 0.98731 D299 -1.09594 0.00000 0.00002 -0.00001 0.00001 -1.09593 D300 -1.13096 0.00000 0.00005 -0.00020 -0.00015 -1.13111 D301 3.07158 0.00000 0.00004 -0.00015 -0.00011 3.07147 D302 0.98309 0.00000 0.00005 -0.00019 -0.00014 0.98295 D303 3.05381 0.00000 0.00004 -0.00017 -0.00014 3.05367 D304 0.97316 0.00000 0.00003 -0.00012 -0.00009 0.97307 D305 -1.11533 0.00000 0.00003 -0.00015 -0.00012 -1.11545 D306 1.03340 0.00000 0.00003 -0.00013 -0.00010 1.03330 D307 -1.04725 0.00000 0.00002 -0.00008 -0.00006 -1.04731 D308 -3.13574 0.00000 0.00002 -0.00011 -0.00009 -3.13582 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.003303 0.000060 NO RMS Displacement 0.000682 0.000040 NO Predicted change in Energy=-8.302805D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 14:05:16 2016, MaxMem= 2147483648 cpu: 32.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.81D-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 -2.135143 -0.207135 0.952763 2 15 0 1.501552 -0.251736 -0.509776 3 6 0 -2.527083 -1.229970 -0.552220 4 6 0 -3.074913 -2.526752 -0.288128 5 6 0 -3.611972 -3.265509 -1.347689 6 1 0 -4.045880 -4.243177 -1.154648 7 6 0 -3.604773 -2.773136 -2.651861 8 6 0 -3.003029 -1.549897 -2.914944 9 1 0 -2.966957 -1.183102 -3.938422 10 6 0 -2.435860 -0.769641 -1.893688 11 6 0 -3.124434 -3.145139 1.117959 12 1 0 -2.277113 -2.747374 1.691281 13 6 0 -4.412623 -2.746652 1.869722 14 1 0 -4.442756 -1.668895 2.058194 15 1 0 -4.460740 -3.265800 2.837342 16 1 0 -5.296258 -3.029540 1.280988 17 6 0 -2.991295 -4.682329 1.126795 18 1 0 -3.901884 -5.167716 0.751007 19 1 0 -2.842467 -5.023507 2.159661 20 1 0 -2.145848 -5.028090 0.520838 21 6 0 -1.732540 0.516074 -2.324641 22 1 0 -1.217671 0.933335 -1.452525 23 6 0 -0.673367 0.224624 -3.411081 24 1 0 0.080682 -0.483358 -3.051576 25 1 0 -0.170801 1.157928 -3.691516 26 1 0 -1.140646 -0.181321 -4.317297 27 6 0 -2.717575 1.570464 -2.869031 28 1 0 -3.239361 1.177562 -3.753123 29 1 0 -2.166495 2.470099 -3.171765 30 1 0 -3.462485 1.858207 -2.125375 31 6 0 -2.829838 1.495608 0.668834 32 6 0 -2.086159 2.686470 0.938119 33 6 0 -2.644338 3.931500 0.615301 34 1 0 -2.065380 4.834158 0.789439 35 6 0 -3.938360 4.038959 0.112503 36 6 0 -4.706166 2.888338 -0.026076 37 1 0 -5.738592 2.966733 -0.361418 38 6 0 -4.188501 1.616411 0.254921 39 6 0 -0.772955 2.668904 1.696073 40 1 0 -0.160453 1.833312 1.266879 41 6 0 0.111951 3.916616 1.579100 42 1 0 0.248558 4.222637 0.539005 43 1 0 1.097830 3.700278 2.004337 44 1 0 -0.329006 4.752349 2.140265 45 6 0 -1.032633 2.357669 3.186797 46 1 0 -1.604543 3.186010 3.626798 47 1 0 -0.083658 2.255752 3.728964 48 1 0 -1.612154 1.435850 3.316683 49 6 0 -5.168511 0.447971 0.162300 50 1 0 -4.636489 -0.481247 0.353980 51 6 0 -6.241495 0.581291 1.263085 52 1 0 -5.776355 0.640287 2.255766 53 1 0 -6.912253 -0.288725 1.241608 54 1 0 -6.845435 1.486672 1.114577 55 6 0 -5.817368 0.303639 -1.226805 56 1 0 -6.396670 1.198342 -1.492717 57 1 0 -6.501882 -0.555228 -1.226311 58 1 0 -5.057287 0.136783 -1.996151 59 6 0 2.742451 -1.637892 -0.387887 60 6 0 4.019120 -1.468509 -0.986842 61 6 0 4.990994 -2.465476 -0.814821 62 1 0 5.977178 -2.316282 -1.251828 63 6 0 4.715803 -3.635222 -0.115179 64 6 0 3.421943 -3.856435 0.359687 65 1 0 3.187344 -4.803485 0.838964 66 6 0 2.420083 -2.889689 0.210789 67 6 0 4.372694 -0.294640 -1.901503 68 1 0 3.489927 0.339961 -2.008345 69 6 0 5.512503 0.581306 -1.352307 70 1 0 5.239052 1.030689 -0.392670 71 1 0 5.739764 1.390120 -2.060303 72 1 0 6.425654 -0.014074 -1.213082 73 6 0 4.710117 -0.805620 -3.318845 74 1 0 5.617141 -1.424531 -3.312190 75 1 0 4.883671 0.045852 -3.991614 76 1 0 3.887031 -1.409680 -3.721940 77 6 0 0.978728 -3.261417 0.533315 78 1 0 0.476217 -2.362593 0.961460 79 6 0 0.243227 -3.598044 -0.779112 80 1 0 0.322105 -2.774155 -1.497340 81 1 0 -0.818917 -3.791242 -0.602366 82 1 0 0.700790 -4.491573 -1.226259 83 6 0 0.790209 -4.366966 1.580548 84 1 0 1.120842 -5.338575 1.189650 85 1 0 -0.272376 -4.456403 1.832786 86 1 0 1.355437 -4.149529 2.495520 87 6 0 2.478961 1.241779 0.118853 88 6 0 2.423845 2.418246 -0.686002 89 6 0 3.070492 3.584457 -0.260261 90 1 0 3.017806 4.473985 -0.885421 91 6 0 3.783583 3.621348 0.933264 92 6 0 3.861571 2.471062 1.710999 93 1 0 4.439431 2.488585 2.632916 94 6 0 3.228780 1.274873 1.335011 95 6 0 1.725321 2.470065 -2.042252 96 1 0 1.397964 1.454908 -2.281830 97 6 0 0.472041 3.362795 -2.009396 98 1 0 -0.261780 2.998842 -1.281304 99 1 0 -0.008298 3.377450 -2.996711 100 1 0 0.736923 4.396286 -1.745291 101 6 0 2.684040 2.915416 -3.164885 102 1 0 3.000957 3.958818 -3.033025 103 1 0 2.179181 2.836716 -4.137563 104 1 0 3.582318 2.286169 -3.186462 105 6 0 3.461910 0.079927 2.261463 106 1 0 2.876769 -0.769651 1.905465 107 6 0 4.941466 -0.359826 2.236893 108 1 0 5.253856 -0.634905 1.226090 109 1 0 5.079329 -1.231774 2.890343 110 1 0 5.590781 0.448953 2.599668 111 6 0 3.028334 0.372083 3.713039 112 1 0 3.644831 1.162839 4.161247 113 1 0 3.146874 -0.533898 4.322929 114 1 0 1.977021 0.681477 3.758003 115 32 0 0.190473 -0.267120 1.567924 116 1 0 4.282012 4.535882 1.251403 117 1 0 -4.047390 -3.353916 -3.459771 118 1 0 -4.354466 5.015423 -0.129479 119 1 0 5.487920 -4.389787 0.025694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760162 0.0493992 0.0413555 Leave Link 202 at Fri Feb 5 14:05:17 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1010540303 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431455622 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.7579084681 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 14:05:17 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5799463061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1509 1509 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 14:11:36 2016, MaxMem= 2147483648 cpu: 3021.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 14:11:37 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000022 -0.000122 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 Fri Feb 5 14:11:46 2016, MaxMem= 2147483648 cpu: 71.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911240249 DIIS: error= 1.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911240249 IErMin= 1 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.29D-04 OVMax= 6.04D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 E= -4630.00911407230 Delta-E= -0.000001669810 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911407230 IErMin= 2 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01 0.977D+00 Coeff: 0.226D-01 0.977D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=5.00D-05 DE=-1.67D-06 OVMax= 3.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 9.40D-01 E= -4630.00911395451 Delta-E= 0.000000117789 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911407230 IErMin= 2 ErrMin= 1.82D-06 ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-03 0.702D+00 0.299D+00 Coeff: -0.307D-03 0.702D+00 0.299D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=4.14D-05 DE= 1.18D-07 OVMax= 2.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.92D-08 CP: 1.00D+00 9.77D-01 3.61D-01 E= -4630.00911409608 Delta-E= -0.000000141565 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911409608 IErMin= 4 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.412D+00 0.206D+00 0.384D+00 Coeff: -0.148D-02 0.412D+00 0.206D+00 0.384D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=1.03D-05 DE=-1.42D-07 OVMax= 2.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 1.00D+00 9.79D-01 3.67D-01 4.78D-01 E= -4630.00911410086 Delta-E= -0.000000004780 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911410086 IErMin= 5 ErrMin= 6.97D-07 ErrMax= 6.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 5.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-03 0.212D+00 0.111D+00 0.277D+00 0.401D+00 Coeff: -0.895D-03 0.212D+00 0.111D+00 0.277D+00 0.401D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.29D-06 DE=-4.78D-09 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 9.80D-01 3.58D-01 5.21D-01 5.25D-01 E= -4630.00911410196 Delta-E= -0.000000001099 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911410196 IErMin= 6 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 7.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.995D-01 0.535D-01 0.152D+00 0.306D+00 0.390D+00 Coeff: -0.486D-03 0.995D-01 0.535D-01 0.152D+00 0.306D+00 0.390D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.06D-09 MaxDP=1.44D-06 DE=-1.10D-09 OVMax= 5.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.66D-09 CP: 1.00D+00 9.80D-01 3.62D-01 5.01D-01 5.95D-01 CP: 5.55D-01 E= -4630.00911410221 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.00911410221 IErMin= 7 ErrMin= 5.96D-08 ErrMax= 5.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.286D-01 0.161D-01 0.536D-01 0.140D+00 0.291D+00 Coeff-Com: 0.471D+00 Coeff: -0.148D-03 0.286D-01 0.161D-01 0.536D-01 0.140D+00 0.291D+00 Coeff: 0.471D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=6.28D-07 DE=-2.55D-10 OVMax= 1.97D-06 SCF Done: E(RB97D) = -4630.00911410 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0026 KE= 4.617922958495D+03 PE=-2.974614833913D+04 EE= 1.109145835806D+04 Leave Link 502 at Fri Feb 5 14:22:47 2016, MaxMem= 2147483648 cpu: 5254.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 14:22:49 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 14:22:49 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 14:25:25 2016, MaxMem= 2147483648 cpu: 1244.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.90860906D-02 1.23413370D-01 3.67229050D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013163 -0.000021296 0.000009053 2 15 -0.000012685 0.000014969 0.000026862 3 6 0.000011017 -0.000005345 -0.000003530 4 6 0.000017553 0.000015199 0.000004245 5 6 0.000000286 -0.000005416 0.000001733 6 1 -0.000004168 0.000001669 -0.000003284 7 6 0.000000011 0.000000507 -0.000003745 8 6 0.000002814 -0.000005006 0.000001640 9 1 0.000002227 0.000003960 0.000001700 10 6 -0.000008541 -0.000000083 0.000001300 11 6 -0.000010256 -0.000006065 -0.000001088 12 1 -0.000003297 -0.000003339 0.000002298 13 6 0.000001948 -0.000005062 -0.000004879 14 1 0.000001692 -0.000000659 0.000000695 15 1 -0.000000929 0.000002329 0.000000018 16 1 0.000003240 0.000000998 -0.000000555 17 6 0.000003521 0.000009130 -0.000002143 18 1 -0.000002011 -0.000001531 0.000003284 19 1 0.000001592 0.000001809 -0.000000057 20 1 0.000000938 0.000002781 -0.000000627 21 6 0.000006944 -0.000001927 0.000004156 22 1 0.000004728 -0.000002175 -0.000001191 23 6 -0.000007469 -0.000001969 -0.000007574 24 1 0.000001652 0.000002141 -0.000000436 25 1 -0.000002390 0.000001842 0.000001068 26 1 0.000002613 0.000000062 0.000003043 27 6 -0.000002821 -0.000001024 -0.000002676 28 1 -0.000002133 0.000000767 -0.000000469 29 1 0.000001554 -0.000001606 -0.000001078 30 1 -0.000002140 -0.000000736 -0.000002035 31 6 -0.000004472 0.000011286 -0.000014006 32 6 -0.000009720 0.000004460 -0.000001143 33 6 0.000005006 -0.000000907 -0.000004348 34 1 -0.000000919 -0.000002985 0.000002516 35 6 -0.000005807 -0.000000401 -0.000001652 36 6 -0.000002720 0.000002895 0.000010398 37 1 -0.000002441 -0.000001637 -0.000005474 38 6 -0.000000909 0.000003624 0.000007496 39 6 0.000032674 0.000032815 0.000015940 40 1 -0.000013320 -0.000012481 -0.000013218 41 6 0.000002212 -0.000001659 -0.000007071 42 1 0.000002327 -0.000001682 -0.000002128 43 1 0.000003160 -0.000001735 0.000002079 44 1 -0.000000933 -0.000000517 -0.000000847 45 6 -0.000008779 -0.000006108 -0.000001958 46 1 -0.000000171 0.000000247 0.000000047 47 1 0.000003641 0.000001241 0.000000588 48 1 -0.000000665 0.000002262 -0.000003007 49 6 -0.000004596 0.000011533 -0.000007565 50 1 -0.000009344 -0.000016608 0.000002889 51 6 0.000000846 -0.000003858 -0.000001307 52 1 -0.000001353 0.000000654 0.000000459 53 1 -0.000001089 0.000001188 -0.000000969 54 1 -0.000000519 -0.000001812 0.000000701 55 6 -0.000005948 0.000001530 0.000000542 56 1 0.000001932 -0.000001813 -0.000000789 57 1 0.000002635 -0.000002321 -0.000004120 58 1 0.000000542 -0.000002555 0.000001703 59 6 -0.000006306 0.000004350 -0.000004236 60 6 -0.000006882 0.000009113 -0.000001933 61 6 0.000012787 -0.000002370 0.000008753 62 1 0.000000197 -0.000002050 -0.000001512 63 6 -0.000000407 0.000002412 -0.000000168 64 6 -0.000024530 -0.000008237 -0.000004690 65 1 0.000003130 0.000009957 0.000001460 66 6 0.000001347 -0.000014174 0.000005581 67 6 0.000002545 -0.000006415 0.000005065 68 1 0.000003981 0.000002646 -0.000001432 69 6 -0.000000259 -0.000001124 0.000003758 70 1 -0.000003745 -0.000002214 -0.000003616 71 1 0.000001207 -0.000000397 0.000002839 72 1 -0.000001249 -0.000002996 -0.000003137 73 6 0.000003910 0.000003004 0.000005847 74 1 -0.000000977 -0.000000584 -0.000000244 75 1 -0.000002418 -0.000000528 -0.000001864 76 1 -0.000002472 0.000000356 -0.000000040 77 6 0.000013136 0.000003036 -0.000024018 78 1 -0.000003723 -0.000006052 0.000006450 79 6 0.000010865 0.000000412 0.000024173 80 1 -0.000003090 -0.000001617 -0.000005110 81 1 -0.000002214 -0.000002590 -0.000004713 82 1 -0.000001428 -0.000000906 -0.000000795 83 6 0.000009634 -0.000005481 0.000009277 84 1 -0.000001744 0.000004634 -0.000002857 85 1 -0.000008551 0.000003063 -0.000000831 86 1 0.000001000 0.000000489 0.000000836 87 6 0.000014334 -0.000003174 -0.000012749 88 6 -0.000000582 -0.000007513 0.000003773 89 6 -0.000001325 0.000005910 0.000012095 90 1 -0.000004991 -0.000002737 0.000007354 91 6 0.000004339 -0.000000523 -0.000008359 92 6 -0.000003648 0.000000197 -0.000000122 93 1 0.000003063 0.000003101 -0.000004403 94 6 0.000002386 0.000003213 0.000001376 95 6 -0.000019792 0.000006232 -0.000007396 96 1 -0.000001457 -0.000000484 -0.000000553 97 6 0.000006427 -0.000002002 -0.000001277 98 1 0.000001086 0.000004159 -0.000001588 99 1 0.000001660 -0.000005718 0.000004536 100 1 -0.000005634 -0.000001810 0.000001756 101 6 0.000008933 -0.000005596 0.000002469 102 1 0.000001870 -0.000003032 -0.000008475 103 1 -0.000001096 0.000002707 -0.000001887 104 1 -0.000001287 -0.000001738 0.000000355 105 6 0.000006338 0.000001845 0.000003141 106 1 -0.000002633 0.000001361 -0.000001132 107 6 -0.000002241 0.000003775 0.000002610 108 1 -0.000000126 -0.000000507 -0.000001599 109 1 0.000001535 -0.000000525 -0.000000970 110 1 -0.000000048 -0.000001220 -0.000000383 111 6 0.000001144 -0.000000419 -0.000002648 112 1 -0.000001066 -0.000002473 0.000000291 113 1 0.000003074 0.000001997 0.000004244 114 1 -0.000000656 -0.000001401 0.000002798 115 32 -0.000005037 0.000006381 -0.000010724 116 1 0.000002134 -0.000000421 0.000000838 117 1 -0.000000616 0.000001227 0.000002206 118 1 0.000001425 -0.000001362 0.000000202 119 1 -0.000001177 0.000005231 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032815 RMS 0.000006235 Leave Link 716 at Fri Feb 5 14:25:25 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000068919 RMS 0.000007193 Search for a local minimum. Step number 34 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71927D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -3.85D-08 DEPred=-8.30D-08 R= 4.63D-01 Trust test= 4.63D-01 RLast= 3.22D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00232 0.00233 0.00236 0.00237 Eigenvalues --- 0.00239 0.00245 0.00261 0.00264 0.00269 Eigenvalues --- 0.00318 0.00330 0.00410 0.00460 0.00544 Eigenvalues --- 0.00688 0.00778 0.00926 0.00994 0.01089 Eigenvalues --- 0.01229 0.01258 0.01296 0.01324 0.01354 Eigenvalues --- 0.01390 0.01402 0.01527 0.01608 0.01793 Eigenvalues --- 0.01963 0.02023 0.02066 0.02093 0.02116 Eigenvalues --- 0.02123 0.02125 0.02135 0.02139 0.02152 Eigenvalues --- 0.02159 0.02166 0.02172 0.02174 0.02183 Eigenvalues --- 0.02189 0.02206 0.02211 0.02224 0.02238 Eigenvalues --- 0.02418 0.02712 0.02843 0.03366 0.03464 Eigenvalues --- 0.03572 0.03652 0.03764 0.03880 0.03914 Eigenvalues --- 0.03971 0.04257 0.04404 0.04530 0.04680 Eigenvalues --- 0.04769 0.04882 0.04892 0.04921 0.04941 Eigenvalues --- 0.05015 0.05072 0.05153 0.05254 0.05351 Eigenvalues --- 0.05361 0.05372 0.05383 0.05390 0.05393 Eigenvalues --- 0.05403 0.05416 0.05431 0.05438 0.05443 Eigenvalues --- 0.05445 0.05452 0.05466 0.05477 0.05504 Eigenvalues --- 0.05522 0.05545 0.05550 0.05559 0.05565 Eigenvalues --- 0.05566 0.05581 0.05599 0.05606 0.05611 Eigenvalues --- 0.05615 0.05618 0.05634 0.05651 0.05663 Eigenvalues --- 0.05674 0.05688 0.05699 0.05730 0.05801 Eigenvalues --- 0.05928 0.06051 0.06908 0.07293 0.07613 Eigenvalues --- 0.08901 0.10111 0.10596 0.11624 0.13771 Eigenvalues --- 0.14346 0.15445 0.15658 0.15797 0.15873 Eigenvalues --- 0.15984 0.15985 0.15990 0.15991 0.15995 Eigenvalues --- 0.15996 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16009 0.16012 0.16017 0.16026 0.16029 Eigenvalues --- 0.16037 0.16053 0.16060 0.16076 0.16097 Eigenvalues --- 0.16162 0.16208 0.16222 0.16239 0.16347 Eigenvalues --- 0.16593 0.16795 0.17002 0.17102 0.17284 Eigenvalues --- 0.17650 0.17853 0.18232 0.18292 0.18357 Eigenvalues --- 0.18680 0.18847 0.18900 0.19460 0.19954 Eigenvalues --- 0.20214 0.21016 0.21680 0.21836 0.22048 Eigenvalues --- 0.22100 0.22199 0.22278 0.22326 0.23023 Eigenvalues --- 0.23330 0.23473 0.23494 0.23810 0.24298 Eigenvalues --- 0.24546 0.24630 0.24780 0.24878 0.25211 Eigenvalues --- 0.25911 0.26088 0.27917 0.28082 0.28148 Eigenvalues --- 0.28182 0.28216 0.28225 0.28280 0.28310 Eigenvalues --- 0.28343 0.28367 0.28437 0.28522 0.28551 Eigenvalues --- 0.28620 0.28733 0.28872 0.29042 0.29181 Eigenvalues --- 0.29475 0.29568 0.29832 0.30058 0.30418 Eigenvalues --- 0.30819 0.31014 0.31369 0.31773 0.32398 Eigenvalues --- 0.32777 0.33193 0.33656 0.33709 0.33791 Eigenvalues --- 0.33810 0.33826 0.33833 0.33842 0.33853 Eigenvalues --- 0.33860 0.33868 0.33869 0.33873 0.33878 Eigenvalues --- 0.33880 0.33889 0.33897 0.33906 0.33911 Eigenvalues --- 0.33921 0.33934 0.33942 0.33950 0.33960 Eigenvalues --- 0.33967 0.33981 0.33982 0.33986 0.33994 Eigenvalues --- 0.33996 0.34007 0.34031 0.34039 0.34065 Eigenvalues --- 0.34101 0.34105 0.34140 0.34144 0.34182 Eigenvalues --- 0.34206 0.34219 0.34256 0.34307 0.34321 Eigenvalues --- 0.34363 0.34384 0.34471 0.34550 0.34591 Eigenvalues --- 0.34692 0.34758 0.34916 0.34984 0.34986 Eigenvalues --- 0.35006 0.35024 0.35041 0.35057 0.35089 Eigenvalues --- 0.35144 0.35194 0.35249 0.35329 0.35361 Eigenvalues --- 0.35447 0.35833 0.36478 0.37262 0.37780 Eigenvalues --- 0.38566 0.39672 0.40548 0.42390 0.42570 Eigenvalues --- 0.42830 0.43108 0.43798 0.44591 0.44816 Eigenvalues --- 0.45124 0.45377 0.45512 0.45527 0.45644 Eigenvalues --- 0.45832 0.45975 0.46641 0.46826 0.47017 Eigenvalues --- 0.47107 0.47382 0.50309 0.56844 0.67940 Eigenvalues --- 0.76939 0.79404 0.99766 1.13865 1.42800 Eigenvalues --- 2.74044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.70879142D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.12D-07 SmlDif= 1.00D-05 RMS Error= 0.1305687259D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80677 0.27412 -0.04221 -0.05060 0.01192 Iteration 1 RMS(Cart)= 0.00046289 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.16D-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 3.51752 -0.00001 0.00000 -0.00002 -0.00002 3.51750 R2 3.51639 0.00000 0.00001 -0.00006 -0.00005 3.51633 R3 4.54734 -0.00001 0.00000 -0.00018 -0.00017 4.54717 R4 3.52327 -0.00001 0.00001 -0.00005 -0.00004 3.52323 R5 3.57607 0.00002 -0.00001 0.00012 0.00011 3.57618 R6 4.64273 0.00001 -0.00001 0.00004 0.00003 4.64276 R7 2.70667 0.00000 0.00000 0.00003 0.00003 2.70670 R8 2.68565 0.00000 0.00000 0.00001 0.00001 2.68565 R9 2.64350 0.00000 0.00000 0.00000 0.00000 2.64350 R10 2.90424 0.00000 0.00000 0.00003 0.00003 2.90427 R11 2.05396 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.63436 0.00000 0.00000 0.00000 0.00000 2.63435 R13 2.62367 0.00000 0.00000 0.00000 0.00000 2.62367 R14 2.05792 0.00000 0.00000 0.00000 0.00000 2.05793 R15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R16 2.65468 0.00000 0.00000 -0.00001 -0.00001 2.65467 R17 2.88667 0.00000 0.00000 0.00001 0.00001 2.88668 R18 2.07429 0.00000 0.00000 0.00000 0.00000 2.07428 R19 2.91739 0.00000 0.00000 0.00000 0.00000 2.91739 R20 2.91579 0.00001 0.00000 0.00002 0.00001 2.91581 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06835 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07650 0.00000 0.00000 -0.00001 -0.00001 2.07649 R24 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 R25 2.07471 0.00000 0.00000 0.00001 0.00001 2.07472 R26 2.07140 0.00000 0.00000 0.00000 0.00000 2.07139 R27 2.06990 0.00000 0.00000 0.00000 0.00000 2.06991 R28 2.91970 0.00000 0.00000 0.00001 0.00001 2.91971 R29 2.91434 0.00000 0.00000 0.00000 0.00000 2.91434 R30 2.06929 0.00000 0.00000 0.00001 0.00001 2.06930 R31 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R32 2.07386 0.00000 0.00000 -0.00001 -0.00001 2.07385 R33 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 R34 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R35 2.06206 0.00000 0.00000 -0.00001 0.00000 2.06206 R36 2.70153 0.00000 0.00000 -0.00001 -0.00001 2.70152 R37 2.69369 0.00003 0.00001 0.00003 0.00003 2.69372 R38 2.64958 0.00000 0.00001 -0.00001 0.00000 2.64958 R39 2.86548 0.00002 0.00000 0.00003 0.00003 2.86552 R40 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R41 2.63130 0.00000 0.00000 0.00000 0.00000 2.63130 R42 2.62710 0.00000 0.00000 0.00000 0.00000 2.62710 R43 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R44 2.05668 0.00000 0.00000 -0.00001 0.00000 2.05668 R45 2.64881 0.00000 0.00000 0.00001 0.00001 2.64882 R46 2.88717 0.00000 -0.00001 0.00001 0.00001 2.88718 R47 2.11917 -0.00002 0.00001 -0.00011 -0.00010 2.11907 R48 2.89907 0.00001 0.00000 0.00000 0.00000 2.89907 R49 2.91934 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0.00001 -0.00001 0.00002 0.00001 2.89048 R69 2.05780 0.00000 0.00000 -0.00001 0.00000 2.05780 R70 2.62769 0.00001 0.00000 0.00000 0.00000 2.62770 R71 2.63785 0.00001 0.00000 0.00000 0.00001 2.63785 R72 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R73 2.05420 0.00001 0.00000 0.00001 0.00001 2.05421 R74 2.64595 -0.00001 0.00000 -0.00004 -0.00004 2.64591 R75 2.87817 -0.00001 0.00000 -0.00001 -0.00002 2.87815 R76 2.06440 -0.00001 0.00000 0.00000 0.00000 2.06440 R77 2.90801 0.00000 0.00000 0.00000 0.00000 2.90801 R78 2.91766 0.00000 0.00000 0.00001 0.00001 2.91767 R79 2.06804 0.00001 0.00000 0.00000 0.00000 2.06804 R80 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 R81 2.07673 0.00000 0.00000 -0.00001 0.00000 2.07672 R82 2.07508 0.00000 0.00000 -0.00001 0.00000 2.07507 R83 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 R84 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R85 2.10745 0.00000 0.00000 -0.00007 -0.00006 2.10739 R86 2.91333 0.00001 0.00000 0.00004 0.00004 2.91337 R87 2.89965 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0.00011 0.00004 -0.15922 D167 -0.15098 0.00000 -0.00002 0.00006 0.00004 -0.15094 D168 2.91275 0.00000 -0.00005 0.00008 0.00003 2.91278 D169 -3.06143 0.00000 0.00006 -0.00015 -0.00009 -3.06152 D170 0.21352 0.00000 0.00006 -0.00012 -0.00005 0.21346 D171 0.15206 0.00000 0.00004 -0.00012 -0.00008 0.15198 D172 -2.85618 0.00000 0.00004 -0.00009 -0.00004 -2.85622 D173 -3.11055 0.00000 -0.00001 0.00002 0.00001 -3.11054 D174 0.04286 0.00000 -0.00001 0.00004 0.00003 0.04289 D175 0.10413 0.00000 0.00001 0.00001 0.00002 0.10415 D176 -3.02566 0.00000 0.00002 0.00002 0.00004 -3.02562 D177 -0.01650 0.00000 -0.00012 -0.00036 -0.00048 -0.01698 D178 2.06789 -0.00001 -0.00011 -0.00043 -0.00053 2.06736 D179 -2.03942 0.00000 -0.00012 -0.00035 -0.00047 -2.03989 D180 3.04853 0.00000 -0.00014 -0.00035 -0.00049 3.04804 D181 -1.15026 -0.00001 -0.00013 -0.00042 -0.00054 -1.15080 D182 1.02562 0.00000 -0.00014 -0.00034 -0.00048 1.02513 D183 0.06562 0.00000 0.00002 -0.00008 -0.00006 0.06556 D184 -3.12031 0.00000 0.00000 -0.00004 -0.00004 -3.12035 D185 -3.06404 0.00000 0.00002 -0.00006 -0.00004 -3.06408 D186 0.03321 0.00000 0.00001 -0.00003 -0.00002 0.03319 D187 3.05979 0.00000 -0.00001 0.00000 -0.00001 3.05978 D188 -0.06462 0.00000 0.00000 0.00001 0.00001 -0.06461 D189 -0.03760 0.00000 0.00001 -0.00003 -0.00002 -0.03762 D190 3.12118 0.00000 0.00001 -0.00002 0.00000 3.12118 D191 -0.04457 0.00000 -0.00003 0.00009 0.00006 -0.04451 D192 2.96648 0.00000 -0.00003 0.00005 0.00002 2.96650 D193 3.11428 0.00000 -0.00002 0.00010 0.00008 3.11435 D194 -0.15786 0.00000 -0.00002 0.00006 0.00003 -0.15782 D195 -0.73010 0.00000 -0.00001 0.00001 0.00000 -0.73011 D196 1.28791 -0.00001 0.00001 -0.00009 -0.00009 1.28782 D197 -2.78656 0.00000 0.00000 -0.00010 -0.00011 -2.78667 D198 2.54455 0.00000 -0.00001 0.00004 0.00004 2.54459 D199 -1.72062 0.00000 0.00001 -0.00006 -0.00005 -1.72067 D200 0.48809 0.00000 0.00000 -0.00006 -0.00007 0.48803 D201 -1.07213 0.00000 0.00004 -0.00034 -0.00030 -1.07243 D202 3.11636 0.00000 0.00004 -0.00032 -0.00028 3.11608 D203 1.03571 0.00000 0.00004 -0.00034 -0.00030 1.03541 D204 1.02114 0.00000 0.00005 -0.00038 -0.00033 1.02081 D205 -1.07356 0.00000 0.00005 -0.00036 -0.00030 -1.07386 D206 3.12898 0.00000 0.00005 -0.00038 -0.00032 3.12865 D207 3.04020 0.00000 0.00006 -0.00040 -0.00034 3.03986 D208 0.94550 0.00000 0.00006 -0.00037 -0.00032 0.94519 D209 -1.13515 0.00000 0.00006 -0.00040 -0.00034 -1.13549 D210 -1.13402 0.00000 0.00003 -0.00007 -0.00004 -1.13406 D211 3.06201 0.00000 0.00004 -0.00009 -0.00006 3.06196 D212 0.96587 0.00000 0.00003 -0.00008 -0.00005 0.96582 D213 3.10113 0.00000 0.00002 -0.00005 -0.00003 3.10111 D214 1.01398 0.00000 0.00003 -0.00007 -0.00004 1.01394 D215 -1.08216 0.00000 0.00002 -0.00006 -0.00003 -1.08220 D216 1.06671 0.00000 0.00002 0.00001 0.00002 1.06673 D217 -1.02044 0.00000 0.00002 -0.00001 0.00000 -1.02044 D218 -3.11658 0.00000 0.00002 0.00000 0.00001 -3.11657 D219 -0.95886 0.00000 0.00004 -0.00014 -0.00010 -0.95896 D220 -3.05984 0.00000 0.00003 -0.00007 -0.00003 -3.05988 D221 1.12297 0.00000 0.00003 -0.00011 -0.00007 1.12290 D222 1.07473 -0.00001 0.00004 -0.00016 -0.00012 1.07461 D223 -1.02625 0.00000 0.00003 -0.00008 -0.00005 -1.02631 D224 -3.12663 0.00000 0.00003 -0.00012 -0.00009 -3.12672 D225 3.07149 0.00000 0.00005 -0.00007 -0.00003 3.07146 D226 0.97050 0.00000 0.00004 0.00000 0.00004 0.97054 D227 -1.12987 0.00000 0.00004 -0.00004 0.00000 -1.12987 D228 -1.20509 0.00000 0.00004 -0.00006 -0.00003 -1.20511 D229 3.00784 0.00000 0.00004 -0.00008 -0.00004 3.00780 D230 0.90496 0.00000 0.00003 -0.00005 -0.00002 0.90494 D231 2.99426 0.00000 0.00005 -0.00015 -0.00010 2.99415 D232 0.92400 0.00000 0.00005 -0.00017 -0.00012 0.92388 D233 -1.17889 0.00000 0.00004 -0.00014 -0.00010 -1.17899 D234 0.98171 0.00000 0.00003 -0.00013 -0.00011 0.98161 D235 -1.08855 0.00000 0.00003 -0.00015 -0.00012 -1.08867 D236 3.09175 0.00000 0.00003 -0.00013 -0.00010 3.09165 D237 3.09185 0.00000 -0.00003 0.00010 0.00007 3.09191 D238 -0.08937 0.00000 -0.00004 0.00003 -0.00001 -0.08938 D239 -0.02745 0.00000 0.00000 0.00011 0.00011 -0.02734 D240 3.07452 0.00000 -0.00001 0.00005 0.00004 3.07456 D241 -3.09362 0.00000 0.00004 -0.00011 -0.00007 -3.09369 D242 0.09693 0.00000 0.00005 -0.00022 -0.00017 0.09676 D243 0.02361 0.00000 0.00001 -0.00013 -0.00012 0.02348 D244 -3.06903 0.00000 0.00002 -0.00024 -0.00022 -3.06925 D245 -3.14029 0.00000 -0.00002 0.00002 0.00000 -3.14029 D246 0.01140 0.00000 -0.00001 -0.00001 -0.00002 0.01138 D247 0.03852 0.00000 -0.00001 0.00008 0.00007 0.03859 D248 -3.09298 0.00000 0.00000 0.00005 0.00005 -3.09293 D249 -0.09609 0.00000 -0.00003 0.00032 0.00028 -0.09581 D250 1.95845 0.00000 -0.00003 0.00037 0.00034 1.95879 D251 -2.14397 0.00000 -0.00004 0.00034 0.00030 -2.14367 D252 3.00694 0.00000 -0.00004 0.00026 0.00021 3.00716 D253 -1.22170 0.00000 -0.00004 0.00031 0.00028 -1.22143 D254 0.95906 0.00000 -0.00005 0.00028 0.00023 0.95929 D255 0.00874 0.00000 0.00001 -0.00007 -0.00006 0.00869 D256 3.14110 0.00000 0.00001 -0.00003 -0.00003 3.14107 D257 -3.12267 0.00000 0.00002 -0.00010 -0.00008 -3.12275 D258 0.00968 0.00000 0.00001 -0.00006 -0.00005 0.00963 D259 3.11478 0.00000 0.00000 0.00003 0.00003 3.11481 D260 -0.01260 0.00000 0.00000 0.00005 0.00005 -0.01255 D261 -0.01759 0.00000 0.00000 -0.00001 0.00000 -0.01759 D262 3.13822 0.00000 0.00000 0.00001 0.00001 3.13823 D263 -0.00380 0.00000 -0.00001 0.00005 0.00004 -0.00375 D264 3.09341 0.00000 -0.00002 0.00015 0.00014 3.09355 D265 -3.13126 0.00000 -0.00001 0.00007 0.00006 -3.13120 D266 -0.03406 0.00000 -0.00002 0.00017 0.00015 -0.03390 D267 -0.10741 0.00000 0.00001 0.00004 0.00005 -0.10736 D268 1.94072 0.00000 0.00001 0.00007 0.00008 1.94080 D269 -2.19037 0.00000 0.00000 0.00008 0.00008 -2.19029 D270 3.08175 0.00000 0.00001 -0.00006 -0.00005 3.08170 D271 -1.15331 0.00000 0.00002 -0.00004 -0.00002 -1.15333 D272 0.99879 0.00000 0.00001 -0.00002 -0.00001 0.99878 D273 -1.04642 -0.00001 0.00003 -0.00028 -0.00025 -1.04667 D274 -3.13911 -0.00001 0.00003 -0.00024 -0.00022 -3.13932 D275 1.05994 -0.00001 0.00002 -0.00023 -0.00021 1.05973 D276 1.00859 0.00000 0.00003 -0.00020 -0.00017 1.00842 D277 -1.08409 0.00000 0.00003 -0.00017 -0.00014 -1.08424 D278 3.11495 0.00000 0.00002 -0.00016 -0.00014 3.11481 D279 3.04543 0.00001 0.00004 -0.00022 -0.00018 3.04525 D280 0.95275 0.00001 0.00004 -0.00019 -0.00015 0.95259 D281 -1.13139 0.00001 0.00003 -0.00018 -0.00015 -1.13154 D282 -1.16266 0.00000 0.00001 0.00011 0.00012 -1.16254 D283 3.03542 0.00000 0.00001 0.00009 0.00010 3.03552 D284 0.94188 0.00000 0.00001 0.00008 0.00010 0.94198 D285 3.06924 0.00000 0.00001 0.00012 0.00013 3.06937 D286 0.98414 0.00000 0.00001 0.00010 0.00011 0.98425 D287 -1.10940 0.00000 0.00001 0.00009 0.00010 -1.10930 D288 1.02940 0.00000 0.00000 0.00014 0.00014 1.02954 D289 -1.05570 0.00000 0.00000 0.00012 0.00012 -1.05558 D290 3.13395 0.00000 0.00000 0.00012 0.00012 3.13406 D291 -1.02876 0.00000 -0.00001 -0.00007 -0.00007 -1.02883 D292 -3.11891 0.00000 -0.00001 -0.00007 -0.00008 -3.11899 D293 1.08103 0.00000 0.00000 -0.00006 -0.00007 1.08096 D294 1.04604 0.00000 0.00000 -0.00004 -0.00005 1.04599 D295 -1.04412 0.00000 0.00000 -0.00005 -0.00005 -1.04417 D296 -3.12736 0.00000 0.00000 -0.00004 -0.00004 -3.12740 D297 3.07746 0.00000 0.00001 -0.00010 -0.00009 3.07737 D298 0.98731 0.00000 0.00001 -0.00011 -0.00010 0.98721 D299 -1.09593 0.00000 0.00001 -0.00010 -0.00009 -1.09602 D300 -1.13111 0.00000 0.00003 -0.00009 -0.00006 -1.13117 D301 3.07147 0.00000 0.00003 -0.00007 -0.00005 3.07142 D302 0.98295 0.00000 0.00003 -0.00009 -0.00006 0.98289 D303 3.05367 0.00000 0.00002 -0.00007 -0.00005 3.05362 D304 0.97307 0.00000 0.00002 -0.00005 -0.00003 0.97303 D305 -1.11545 0.00000 0.00002 -0.00007 -0.00005 -1.11550 D306 1.03330 0.00000 0.00001 -0.00003 -0.00002 1.03328 D307 -1.04731 0.00000 0.00001 -0.00001 0.00000 -1.04731 D308 -3.13582 0.00000 0.00001 -0.00003 -0.00002 -3.13584 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.002162 0.000060 NO RMS Displacement 0.000463 0.000040 NO Predicted change in Energy=-5.532140D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 14:25:29 2016, MaxMem= 2147483648 cpu: 31.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.23D-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 -2.134824 -0.207166 0.952570 2 15 0 1.501567 -0.251821 -0.509917 3 6 0 -2.526548 -1.230399 -0.552186 4 6 0 -3.073982 -2.527313 -0.287834 5 6 0 -3.610782 -3.266434 -1.347271 6 1 0 -4.044456 -4.244169 -1.154042 7 6 0 -3.603608 -2.774355 -2.651552 8 6 0 -3.002191 -1.551008 -2.914877 9 1 0 -2.966127 -1.184469 -3.938446 10 6 0 -2.435378 -0.770329 -1.893750 11 6 0 -3.123461 -3.145454 1.118378 12 1 0 -2.276104 -2.747589 1.691574 13 6 0 -4.411597 -2.746865 1.870180 14 1 0 -4.441670 -1.669100 2.058608 15 1 0 -4.459696 -3.265967 2.837827 16 1 0 -5.295273 -3.029739 1.281510 17 6 0 -2.990365 -4.682654 1.127464 18 1 0 -3.901014 -5.168062 0.751847 19 1 0 -2.841464 -5.023661 2.160380 20 1 0 -2.144986 -5.028573 0.521505 21 6 0 -1.732469 0.515552 -2.324897 22 1 0 -1.217593 0.933016 -1.452880 23 6 0 -0.673346 0.224338 -3.411455 24 1 0 0.080969 -0.483358 -3.051932 25 1 0 -0.171134 1.157783 -3.692054 26 1 0 -1.140566 -0.181865 -4.317581 27 6 0 -2.717910 1.569608 -2.869195 28 1 0 -3.239756 1.176487 -3.753154 29 1 0 -2.167153 2.469383 -3.172095 30 1 0 -3.462767 1.857184 -2.125422 31 6 0 -2.830176 1.495294 0.668745 32 6 0 -2.086785 2.686324 0.938059 33 6 0 -2.645228 3.931211 0.615153 34 1 0 -2.066475 4.834008 0.789256 35 6 0 -3.939257 4.038359 0.112309 36 6 0 -4.706810 2.887564 -0.026240 37 1 0 -5.739272 2.965737 -0.361518 38 6 0 -4.188876 1.615749 0.254792 39 6 0 -0.773615 2.669032 1.696115 40 1 0 -0.160936 1.833581 1.267040 41 6 0 0.110956 3.916996 1.579302 42 1 0 0.247650 4.223092 0.539238 43 1 0 1.096836 3.700932 2.004682 44 1 0 -0.330302 4.752599 2.140427 45 6 0 -1.033418 2.357751 3.186814 46 1 0 -1.605542 3.185971 3.626768 47 1 0 -0.084477 2.256018 3.729079 48 1 0 -1.612766 1.435815 3.316660 49 6 0 -5.168702 0.447146 0.162232 50 1 0 -4.636614 -0.481931 0.354307 51 6 0 -6.242031 0.580604 1.262658 52 1 0 -5.777214 0.639964 2.255467 53 1 0 -6.912619 -0.289541 1.241215 54 1 0 -6.846103 1.485828 1.113721 55 6 0 -5.817180 0.302400 -1.227017 56 1 0 -6.396505 1.196984 -1.493255 57 1 0 -6.501596 -0.556541 -1.226498 58 1 0 -5.056891 0.135472 -1.996140 59 6 0 2.742840 -1.637597 -0.387865 60 6 0 4.019454 -1.467996 -0.986855 61 6 0 4.991554 -2.464739 -0.814738 62 1 0 5.977705 -2.315384 -1.251763 63 6 0 4.716589 -3.634477 -0.114991 64 6 0 3.422788 -3.855901 0.359944 65 1 0 3.188411 -4.802973 0.839297 66 6 0 2.420748 -2.889377 0.211001 67 6 0 4.372737 -0.294141 -1.901658 68 1 0 3.489674 0.339969 -2.008944 69 6 0 5.511843 0.582593 -1.352262 70 1 0 5.237647 1.032304 -0.392989 71 1 0 5.739094 1.391186 -2.060516 72 1 0 6.425210 -0.012266 -1.212248 73 6 0 4.710905 -0.805271 -3.318773 74 1 0 5.618265 -1.423680 -3.311671 75 1 0 4.884196 0.046127 -3.991701 76 1 0 3.888274 -1.409882 -3.721972 77 6 0 0.979474 -3.261307 0.533623 78 1 0 0.476799 -2.362560 0.961649 79 6 0 0.244029 -3.598113 -0.778814 80 1 0 0.322710 -2.774187 -1.497023 81 1 0 -0.818076 -3.791503 -0.602038 82 1 0 0.701754 -4.491538 -1.225996 83 6 0 0.791258 -4.366835 1.580910 84 1 0 1.122003 -5.338418 1.190049 85 1 0 -0.271283 -4.456443 1.833287 86 1 0 1.356556 -4.149233 2.495799 87 6 0 2.478526 1.242061 0.118708 88 6 0 2.422751 2.418567 -0.686054 89 6 0 3.069047 3.584996 -0.260415 90 1 0 3.015837 4.474530 -0.885523 91 6 0 3.782416 3.622100 0.932945 92 6 0 3.860972 2.471825 1.710631 93 1 0 4.439025 2.489533 2.632422 94 6 0 3.228538 1.275403 1.334753 95 6 0 1.723935 2.470162 -2.042152 96 1 0 1.396702 1.454942 -2.281611 97 6 0 0.470531 3.362713 -2.009232 98 1 0 -0.263228 2.998608 -1.281158 99 1 0 -0.009807 3.377310 -2.996549 100 1 0 0.735228 4.396240 -1.745107 101 6 0 2.682435 2.915593 -3.164952 102 1 0 2.999286 3.959016 -3.033097 103 1 0 2.177428 2.836860 -4.137550 104 1 0 3.580767 2.286430 -3.186693 105 6 0 3.462151 0.080578 2.261258 106 1 0 2.877229 -0.769200 1.905388 107 6 0 4.941833 -0.358750 2.236603 108 1 0 5.254206 -0.633876 1.225814 109 1 0 5.080013 -1.230564 2.890163 110 1 0 5.590939 0.450269 2.599209 111 6 0 3.028627 0.372674 3.712872 112 1 0 3.644955 1.163607 4.160988 113 1 0 3.147489 -0.533259 4.322769 114 1 0 1.977237 0.681788 3.757933 115 32 0 0.190657 -0.266834 1.567911 116 1 0 4.280589 4.536803 1.250997 117 1 0 -4.045994 -3.355445 -3.459367 118 1 0 -4.355584 5.014724 -0.129690 119 1 0 5.488844 -4.388892 0.025935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760147 0.0494011 0.0413564 Leave Link 202 at Fri Feb 5 14:25:30 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1361222051 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431485841 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.7929736210 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 14:25:30 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5799422315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 14:31:50 2016, MaxMem= 2147483648 cpu: 3031.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 14:31:51 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000005 -0.000105 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 Fri Feb 5 14:32:00 2016, MaxMem= 2147483648 cpu: 72.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911334212 DIIS: error= 1.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911334212 IErMin= 1 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 4.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=1.05D-04 OVMax= 3.93D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 E= -4630.00911408237 Delta-E= -0.000000740250 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911408237 IErMin= 2 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 4.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-01 0.971D+00 Coeff: 0.290D-01 0.971D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=4.88D-05 DE=-7.40D-07 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 1.00D+00 9.01D-01 E= -4630.00911400748 Delta-E= 0.000000074897 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911408237 IErMin= 2 ErrMin= 1.59D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03 0.711D+00 0.289D+00 Coeff: -0.354D-03 0.711D+00 0.289D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=4.12D-05 DE= 7.49D-08 OVMax= 1.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.30D-08 CP: 1.00D+00 9.64D-01 3.31D-01 E= -4630.00911409456 Delta-E= -0.000000087090 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911409456 IErMin= 4 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.441D+00 0.206D+00 0.354D+00 Coeff: -0.177D-02 0.441D+00 0.206D+00 0.354D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=6.97D-06 DE=-8.71D-08 OVMax= 1.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 9.66D-01 3.38D-01 4.26D-01 E= -4630.00911409810 Delta-E= -0.000000003534 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911409810 IErMin= 5 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 3.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.235D+00 0.115D+00 0.256D+00 0.394D+00 Coeff: -0.108D-02 0.235D+00 0.115D+00 0.256D+00 0.394D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.83D-06 DE=-3.53D-09 OVMax= 7.76D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.21D-09 CP: 1.00D+00 9.67D-01 3.29D-01 4.62D-01 5.38D-01 E= -4630.00911409818 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.00911409818 IErMin= 6 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-03 0.106D+00 0.533D-01 0.134D+00 0.293D+00 0.414D+00 Coeff: -0.529D-03 0.106D+00 0.533D-01 0.134D+00 0.293D+00 0.414D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=7.26D-07 DE=-8.19D-11 OVMax= 3.39D-06 SCF Done: E(RB97D) = -4630.00911410 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0026 KE= 4.617922914793D+03 PE=-2.974621866816D+04 EE= 1.109149366565D+04 Leave Link 502 at Fri Feb 5 14:41:28 2016, MaxMem= 2147483648 cpu: 4511.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 14:41:30 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 14:41:30 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 14:44:06 2016, MaxMem= 2147483648 cpu: 1245.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.84836724D-02 1.23512231D-01 3.67678389D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001776 -0.000006041 0.000008316 2 15 -0.000000560 0.000000025 0.000010917 3 6 0.000004070 -0.000004669 -0.000009889 4 6 0.000000711 0.000003406 0.000002472 5 6 0.000001062 -0.000005194 0.000003459 6 1 -0.000002766 0.000000004 0.000000000 7 6 -0.000000768 0.000001750 -0.000002445 8 6 -0.000000627 -0.000005672 0.000002378 9 1 0.000000532 0.000002986 0.000001173 10 6 -0.000002964 0.000001239 -0.000003978 11 6 -0.000004573 -0.000006058 0.000001200 12 1 -0.000001829 -0.000002449 0.000000629 13 6 0.000000904 -0.000005014 -0.000005203 14 1 0.000001675 -0.000002078 0.000000194 15 1 0.000000395 0.000001938 0.000000995 16 1 0.000001086 0.000001737 0.000001089 17 6 0.000006476 0.000007867 -0.000008792 18 1 -0.000001635 -0.000000801 0.000002843 19 1 0.000001088 0.000000074 0.000001753 20 1 0.000003186 0.000000152 0.000001945 21 6 0.000002530 0.000001589 0.000008091 22 1 0.000002565 -0.000001646 -0.000002050 23 6 -0.000007564 -0.000003496 -0.000011942 24 1 0.000002795 0.000000409 0.000001943 25 1 -0.000002051 0.000002500 0.000001614 26 1 0.000000913 -0.000000246 0.000003613 27 6 -0.000002184 -0.000001110 -0.000001073 28 1 -0.000001101 0.000001829 -0.000000130 29 1 0.000001126 -0.000001840 -0.000000834 30 1 -0.000002015 -0.000001969 -0.000002213 31 6 -0.000006933 0.000021565 -0.000004946 32 6 -0.000000704 0.000000075 -0.000001247 33 6 0.000007553 -0.000003357 -0.000005591 34 1 -0.000001244 -0.000002022 0.000001054 35 6 -0.000006247 -0.000000021 -0.000001888 36 6 0.000001802 0.000005652 0.000008517 37 1 -0.000002756 -0.000000510 -0.000001690 38 6 0.000000478 -0.000007499 -0.000001620 39 6 0.000001833 0.000004342 0.000003456 40 1 0.000000334 -0.000005705 -0.000002871 41 6 0.000007637 -0.000001471 -0.000004427 42 1 0.000000794 -0.000000024 -0.000000698 43 1 0.000001290 -0.000000475 0.000002983 44 1 -0.000002587 0.000000933 0.000000225 45 6 -0.000004923 -0.000000829 -0.000004338 46 1 0.000001063 -0.000000234 0.000001751 47 1 0.000003196 0.000001045 -0.000000022 48 1 0.000000824 0.000002774 0.000000028 49 6 0.000000642 0.000004190 0.000001996 50 1 0.000002864 -0.000002054 0.000002786 51 6 -0.000000670 -0.000001480 -0.000004410 52 1 -0.000000133 0.000000754 -0.000000333 53 1 -0.000002380 0.000001555 -0.000001699 54 1 0.000001063 0.000000225 0.000001314 55 6 -0.000001457 0.000001243 -0.000002307 56 1 0.000000652 -0.000004420 0.000000591 57 1 0.000001175 -0.000000378 -0.000003611 58 1 0.000000803 -0.000000986 0.000000896 59 6 -0.000006279 0.000005667 -0.000010959 60 6 -0.000004389 0.000008143 0.000000374 61 6 0.000005175 -0.000004202 0.000005868 62 1 0.000000628 -0.000001746 -0.000002174 63 6 0.000003172 0.000000766 -0.000001192 64 6 -0.000015357 0.000001834 -0.000006581 65 1 0.000002789 0.000006274 0.000001750 66 6 -0.000003305 -0.000024297 0.000010604 67 6 0.000006533 -0.000004491 0.000004218 68 1 -0.000010080 -0.000003259 -0.000004961 69 6 0.000003267 -0.000001093 0.000000864 70 1 0.000004202 0.000003164 0.000001469 71 1 0.000001104 -0.000000735 0.000003272 72 1 -0.000000482 0.000000326 -0.000001181 73 6 0.000002485 0.000000375 0.000003549 74 1 -0.000000449 -0.000001452 0.000002857 75 1 -0.000001296 -0.000001309 -0.000002660 76 1 -0.000001006 0.000001200 0.000000503 77 6 0.000017926 0.000014495 -0.000003987 78 1 -0.000003834 -0.000009134 -0.000002158 79 6 0.000005981 0.000001449 0.000015165 80 1 -0.000003003 0.000000867 -0.000004498 81 1 -0.000002021 0.000001415 -0.000004074 82 1 -0.000000561 0.000000326 -0.000001851 83 6 -0.000000665 -0.000004789 0.000005204 84 1 0.000000132 0.000005076 -0.000001218 85 1 -0.000007975 0.000002807 -0.000000628 86 1 0.000000669 0.000002202 -0.000000859 87 6 0.000006666 0.000002708 -0.000005163 88 6 -0.000001384 0.000005330 0.000004307 89 6 0.000001370 0.000001872 0.000007362 90 1 -0.000002419 -0.000003150 0.000005669 91 6 0.000001798 -0.000002770 -0.000002308 92 6 -0.000003474 0.000008892 -0.000000044 93 1 0.000002477 0.000003366 -0.000006488 94 6 -0.000003846 -0.000002298 -0.000005359 95 6 -0.000013548 -0.000000115 0.000001473 96 1 0.000001427 -0.000002492 -0.000002785 97 6 0.000006480 0.000002436 -0.000002723 98 1 0.000001014 0.000000771 -0.000004412 99 1 0.000000925 -0.000005626 0.000002809 100 1 -0.000003276 -0.000003930 0.000001518 101 6 0.000007766 -0.000003675 0.000002414 102 1 0.000001444 -0.000002765 -0.000005670 103 1 -0.000001671 0.000001329 -0.000001412 104 1 -0.000000369 -0.000000578 -0.000001323 105 6 0.000002945 0.000004127 0.000003968 106 1 -0.000005957 0.000002597 0.000002419 107 6 -0.000004194 0.000000455 0.000002850 108 1 0.000000231 -0.000001544 0.000001245 109 1 0.000000854 -0.000000326 -0.000000767 110 1 0.000001252 -0.000001923 -0.000000378 111 6 0.000002203 -0.000001892 0.000002355 112 1 0.000000437 -0.000004617 -0.000000929 113 1 0.000002418 0.000001959 0.000003478 114 1 -0.000000819 -0.000001065 0.000003056 115 32 -0.000000112 0.000006849 -0.000006065 116 1 0.000002070 -0.000000337 0.000000362 117 1 -0.000000372 0.000001437 0.000002060 118 1 0.000001659 -0.000001597 0.000001262 119 1 -0.000000025 0.000004583 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024297 RMS 0.000004294 Leave Link 716 at Fri Feb 5 14:44:07 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000035464 RMS 0.000004979 Search for a local minimum. Step number 35 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49792D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 4.03D-09 DEPred=-5.53D-08 R=-7.29D-02 Trust test=-7.29D-02 RLast= 2.79D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00229 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00232 0.00234 0.00236 0.00236 Eigenvalues --- 0.00238 0.00244 0.00260 0.00264 0.00274 Eigenvalues --- 0.00318 0.00325 0.00445 0.00518 0.00582 Eigenvalues --- 0.00727 0.00737 0.00925 0.01013 0.01104 Eigenvalues --- 0.01231 0.01262 0.01283 0.01330 0.01351 Eigenvalues --- 0.01396 0.01402 0.01524 0.01611 0.01796 Eigenvalues --- 0.01968 0.02019 0.02064 0.02095 0.02105 Eigenvalues --- 0.02121 0.02127 0.02132 0.02139 0.02150 Eigenvalues --- 0.02162 0.02165 0.02171 0.02175 0.02183 Eigenvalues --- 0.02191 0.02207 0.02212 0.02228 0.02251 Eigenvalues --- 0.02407 0.02700 0.02785 0.03424 0.03525 Eigenvalues --- 0.03599 0.03647 0.03771 0.03855 0.03925 Eigenvalues --- 0.04007 0.04212 0.04405 0.04544 0.04690 Eigenvalues --- 0.04853 0.04884 0.04910 0.04939 0.04945 Eigenvalues --- 0.05000 0.05072 0.05144 0.05258 0.05348 Eigenvalues --- 0.05356 0.05372 0.05382 0.05390 0.05403 Eigenvalues --- 0.05406 0.05420 0.05431 0.05438 0.05442 Eigenvalues --- 0.05451 0.05454 0.05467 0.05476 0.05512 Eigenvalues --- 0.05522 0.05543 0.05553 0.05559 0.05566 Eigenvalues --- 0.05573 0.05583 0.05600 0.05605 0.05609 Eigenvalues --- 0.05616 0.05619 0.05633 0.05639 0.05663 Eigenvalues --- 0.05674 0.05691 0.05702 0.05766 0.05791 Eigenvalues --- 0.05912 0.06015 0.06891 0.07328 0.07623 Eigenvalues --- 0.08897 0.09808 0.10599 0.11610 0.13738 Eigenvalues --- 0.14376 0.15283 0.15665 0.15805 0.15865 Eigenvalues --- 0.15983 0.15984 0.15988 0.15992 0.15996 Eigenvalues --- 0.15997 0.15999 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 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16011 0.16014 0.16019 0.16022 0.16028 Eigenvalues --- 0.16047 0.16050 0.16075 0.16090 0.16120 Eigenvalues --- 0.16167 0.16181 0.16213 0.16238 0.16355 Eigenvalues --- 0.16558 0.16784 0.16895 0.17169 0.17240 Eigenvalues --- 0.17636 0.17888 0.18149 0.18272 0.18542 Eigenvalues --- 0.18703 0.18841 0.18927 0.19500 0.20063 Eigenvalues --- 0.20387 0.20962 0.21746 0.21855 0.22042 Eigenvalues --- 0.22104 0.22191 0.22252 0.22291 0.23047 Eigenvalues --- 0.23332 0.23470 0.23578 0.23859 0.24427 Eigenvalues --- 0.24545 0.24611 0.24820 0.24898 0.25263 Eigenvalues --- 0.25891 0.26165 0.28050 0.28071 0.28142 Eigenvalues --- 0.28162 0.28194 0.28238 0.28265 0.28307 Eigenvalues --- 0.28346 0.28372 0.28456 0.28518 0.28555 Eigenvalues --- 0.28623 0.28746 0.28877 0.29078 0.29369 Eigenvalues --- 0.29511 0.29647 0.29926 0.30292 0.30383 Eigenvalues --- 0.30733 0.31040 0.31319 0.31761 0.32651 Eigenvalues --- 0.32932 0.33258 0.33713 0.33759 0.33789 Eigenvalues --- 0.33814 0.33829 0.33832 0.33844 0.33857 Eigenvalues --- 0.33865 0.33868 0.33873 0.33874 0.33879 Eigenvalues --- 0.33885 0.33893 0.33897 0.33908 0.33912 Eigenvalues --- 0.33926 0.33937 0.33948 0.33950 0.33963 Eigenvalues --- 0.33978 0.33981 0.33982 0.33992 0.33995 Eigenvalues --- 0.34007 0.34026 0.34034 0.34042 0.34068 Eigenvalues --- 0.34103 0.34108 0.34141 0.34151 0.34181 Eigenvalues --- 0.34211 0.34250 0.34261 0.34319 0.34352 Eigenvalues --- 0.34381 0.34396 0.34514 0.34578 0.34624 Eigenvalues --- 0.34750 0.34768 0.34935 0.34985 0.34986 Eigenvalues --- 0.35007 0.35025 0.35036 0.35061 0.35091 Eigenvalues --- 0.35148 0.35205 0.35290 0.35328 0.35418 Eigenvalues --- 0.35573 0.36033 0.36355 0.37205 0.38174 Eigenvalues --- 0.38529 0.39820 0.40672 0.42435 0.42501 Eigenvalues --- 0.42816 0.43300 0.43906 0.44449 0.45054 Eigenvalues --- 0.45211 0.45369 0.45509 0.45525 0.45665 Eigenvalues --- 0.45909 0.45971 0.46637 0.46828 0.47007 Eigenvalues --- 0.47108 0.47431 0.49753 0.57708 0.67893 Eigenvalues --- 0.76761 0.80694 1.00867 1.12963 1.42038 Eigenvalues --- 2.77530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.24076811D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.50D-08 SmlDif= 1.00D-05 RMS Error= 0.9502323768D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84129 0.21177 -0.04963 -0.03635 0.03292 Iteration 1 RMS(Cart)= 0.00032271 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.18D-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 3.51750 -0.00001 0.00000 -0.00004 -0.00003 3.51747 R2 3.51633 -0.00001 0.00001 -0.00009 -0.00008 3.51625 R3 4.54717 0.00000 0.00002 -0.00008 -0.00005 4.54711 R4 3.52323 0.00000 0.00000 0.00000 0.00001 3.52323 R5 3.57618 0.00000 -0.00002 0.00008 0.00006 3.57624 R6 4.64276 0.00000 0.00000 0.00007 0.00006 4.64283 R7 2.70670 -0.00001 0.00000 0.00000 0.00000 2.70670 R8 2.68565 0.00000 0.00000 0.00000 0.00001 2.68566 R9 2.64350 0.00000 0.00000 0.00000 0.00000 2.64350 R10 2.90427 0.00000 0.00000 0.00001 0.00001 2.90428 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05396 R12 2.63435 0.00000 0.00000 0.00000 0.00000 2.63435 R13 2.62367 0.00000 0.00000 0.00000 0.00000 2.62368 R14 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 R16 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R17 2.88668 0.00000 0.00000 0.00001 0.00001 2.88669 R18 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R19 2.91739 0.00000 0.00000 0.00000 0.00000 2.91739 R20 2.91581 0.00001 0.00000 0.00002 0.00002 2.91583 R21 2.06835 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R24 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 R25 2.07472 0.00000 0.00000 0.00000 0.00000 2.07472 R26 2.07139 0.00000 0.00000 0.00000 0.00000 2.07140 R27 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R28 2.91971 -0.00001 0.00000 -0.00001 -0.00001 2.91970 R29 2.91434 0.00000 0.00000 0.00000 0.00000 2.91434 R30 2.06930 0.00000 0.00000 0.00001 0.00001 2.06930 R31 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R32 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 R33 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 R34 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R35 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R36 2.70152 0.00001 0.00000 -0.00002 -0.00002 2.70151 R37 2.69372 0.00000 -0.00001 0.00001 0.00000 2.69372 R38 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R39 2.86552 0.00001 -0.00001 0.00004 0.00004 2.86555 R40 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R41 2.63130 0.00001 0.00000 0.00001 0.00001 2.63131 R42 2.62710 0.00000 0.00000 0.00001 0.00000 2.62711 R43 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R44 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R45 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R46 2.88718 0.00000 0.00000 0.00001 0.00001 2.88719 R47 2.11907 -0.00001 0.00001 -0.00007 -0.00006 2.11901 R48 2.89907 0.00000 0.00000 0.00001 0.00001 2.89907 R49 2.91935 0.00000 0.00000 0.00002 0.00002 2.91937 R50 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R51 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R52 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R53 2.07598 0.00000 0.00000 0.00000 0.00000 2.07597 R54 2.07430 0.00000 0.00000 0.00001 0.00001 2.07431 R55 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R56 2.05555 0.00000 0.00000 -0.00002 -0.00001 2.05553 R57 2.91581 0.00000 0.00000 0.00000 0.00000 2.91581 R58 2.91011 0.00000 0.00000 0.00001 0.00001 2.91012 R59 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R60 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R63 2.07544 0.00000 0.00000 -0.00001 -0.00001 2.07543 R64 2.06789 0.00000 0.00000 0.00000 0.00000 2.06790 R65 2.68401 0.00001 0.00000 0.00000 0.00001 2.68401 R66 2.69201 0.00000 0.00000 0.00000 0.00000 2.69201 R67 2.65108 0.00000 0.00000 0.00001 0.00001 2.65109 R68 2.89048 0.00001 0.00000 0.00002 0.00002 2.89050 R69 2.05780 0.00000 0.00000 0.00000 0.00000 2.05779 R70 2.62770 0.00001 0.00000 0.00000 0.00000 2.62770 R71 2.63785 0.00001 0.00000 0.00001 0.00000 2.63786 R72 2.05744 0.00000 0.00000 0.00000 0.00000 2.05745 R73 2.05421 0.00000 0.00000 0.00001 0.00001 2.05422 R74 2.64591 0.00000 0.00000 -0.00002 -0.00002 2.64590 R75 2.87815 0.00000 0.00000 -0.00002 -0.00001 2.87814 R76 2.06440 0.00001 0.00000 0.00001 0.00001 2.06440 R77 2.90801 0.00000 0.00000 0.00001 0.00001 2.90801 R78 2.91767 0.00000 0.00000 0.00001 0.00001 2.91768 R79 2.06804 0.00000 0.00000 0.00000 -0.00001 2.06804 R80 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 R81 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R82 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R83 2.07676 0.00000 0.00000 0.00000 0.00000 2.07675 R84 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R85 2.10739 0.00001 0.00001 -0.00001 0.00000 2.10739 R86 2.91337 0.00000 0.00000 0.00003 0.00002 2.91340 R87 2.89962 0.00000 0.00000 -0.00002 -0.00002 2.89961 R88 2.07084 0.00000 0.00000 -0.00001 -0.00001 2.07084 R89 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 R90 2.07671 0.00000 0.00000 -0.00001 -0.00001 2.07671 R91 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R92 2.07071 0.00001 0.00000 0.00001 0.00001 2.07072 R93 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 R94 2.69570 0.00001 0.00000 0.00002 0.00002 2.69572 R95 2.70065 -0.00001 -0.00001 0.00000 0.00000 2.70065 R96 2.64523 0.00000 0.00000 -0.00001 -0.00001 2.64522 R97 2.88455 -0.00001 0.00000 -0.00002 -0.00001 2.88453 R98 2.05699 0.00001 0.00000 0.00001 0.00001 2.05700 R99 2.62827 0.00001 0.00000 0.00001 0.00001 2.62828 R100 2.62808 0.00000 0.00000 -0.00001 -0.00001 2.62807 R101 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R102 2.05638 0.00001 0.00000 0.00001 0.00001 2.05639 R103 2.65416 -0.00001 0.00000 0.00000 0.00000 2.65416 R104 2.89109 -0.00001 0.00000 -0.00001 -0.00001 2.89108 R105 2.06586 0.00000 0.00000 -0.00001 -0.00001 2.06585 R106 2.90843 0.00000 0.00000 -0.00001 -0.00001 2.90842 R107 2.91399 0.00000 0.00000 0.00002 0.00002 2.91400 R108 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R109 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 R110 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R111 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R112 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R113 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R114 2.06223 0.00001 0.00000 0.00000 0.00000 2.06223 R115 2.91721 0.00000 0.00000 -0.00001 -0.00001 2.91720 R116 2.91560 -0.00001 0.00000 0.00000 0.00000 2.91560 R117 2.06574 0.00000 0.00000 -0.00001 -0.00001 2.06574 R118 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R119 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R120 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 R121 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R122 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A1 1.87654 0.00000 -0.00002 0.00008 0.00006 1.87660 A2 1.97848 -0.00001 0.00000 -0.00005 -0.00005 1.97843 A3 2.00737 0.00002 -0.00003 0.00014 0.00011 2.00748 A4 1.79394 0.00000 -0.00001 -0.00001 -0.00002 1.79392 A5 1.87060 -0.00002 -0.00003 -0.00001 -0.00004 1.87056 A6 1.57014 -0.00001 0.00005 -0.00014 -0.00010 1.57004 A7 2.01416 -0.00002 -0.00001 -0.00002 -0.00003 2.01413 A8 2.17932 0.00002 0.00001 0.00002 0.00002 2.17935 A9 2.08502 0.00000 0.00000 0.00001 0.00001 2.08503 A10 2.07751 0.00000 0.00000 -0.00001 -0.00001 2.07750 A11 2.14761 -0.00002 -0.00001 -0.00001 -0.00002 2.14759 A12 2.05793 0.00002 0.00001 0.00002 0.00002 2.05795 A13 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A14 2.11777 0.00000 0.00000 0.00000 0.00000 2.11777 A15 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 A16 2.08370 0.00000 0.00000 0.00001 0.00001 2.08370 A17 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A18 2.10070 0.00000 0.00000 -0.00001 -0.00001 2.10069 A19 2.08256 0.00000 0.00000 -0.00002 -0.00001 2.08255 A20 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 A21 2.07525 0.00000 0.00000 0.00002 0.00002 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0.00001 1.87232 A41 1.88700 0.00000 0.00000 0.00000 0.00000 1.88700 A42 1.89387 0.00000 0.00000 -0.00001 0.00000 1.89386 A43 1.88854 0.00000 0.00000 0.00000 0.00000 1.88854 A44 1.93399 0.00000 0.00000 0.00003 0.00002 1.93401 A45 1.96159 0.00000 0.00000 -0.00002 -0.00002 1.96157 A46 1.88544 0.00000 0.00000 -0.00002 -0.00002 1.88543 A47 1.89742 0.00000 0.00000 0.00000 0.00000 1.89742 A48 1.89509 0.00000 -0.00001 0.00002 0.00001 1.89510 A49 1.94242 0.00000 0.00001 -0.00001 0.00000 1.94241 A50 1.91079 0.00000 0.00000 -0.00001 -0.00001 1.91079 A51 1.93755 0.00000 -0.00001 0.00004 0.00003 1.93758 A52 1.89515 0.00000 0.00000 0.00001 0.00001 1.89516 A53 1.90196 0.00000 0.00000 -0.00001 -0.00001 1.90196 A54 1.87423 0.00000 0.00000 -0.00002 -0.00002 1.87421 A55 1.92063 0.00000 0.00000 0.00000 -0.00001 1.92062 A56 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A57 1.95598 0.00000 0.00000 0.00000 0.00000 1.95598 A58 1.88545 0.00000 0.00000 0.00001 0.00001 1.88546 A59 1.89476 0.00000 0.00000 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0.00004 2.91283 D169 -3.06152 0.00000 0.00000 -0.00004 -0.00005 -3.06157 D170 0.21346 0.00000 -0.00001 0.00004 0.00003 0.21349 D171 0.15198 0.00000 0.00000 -0.00002 -0.00002 0.15197 D172 -2.85622 0.00000 -0.00001 0.00007 0.00006 -2.85616 D173 -3.11054 0.00000 0.00000 0.00005 0.00005 -3.11049 D174 0.04289 0.00000 0.00000 0.00001 0.00001 0.04290 D175 0.10415 0.00000 0.00000 0.00002 0.00001 0.10416 D176 -3.02562 0.00000 -0.00001 -0.00002 -0.00002 -3.02564 D177 -0.01698 0.00000 0.00012 0.00046 0.00058 -0.01640 D178 2.06736 0.00001 0.00012 0.00046 0.00058 2.06794 D179 -2.03989 0.00000 0.00011 0.00047 0.00059 -2.03930 D180 3.04804 0.00001 0.00012 0.00050 0.00062 3.04866 D181 -1.15080 0.00001 0.00013 0.00049 0.00062 -1.15018 D182 1.02513 0.00000 0.00012 0.00051 0.00063 1.02576 D183 0.06556 0.00000 0.00000 -0.00002 -0.00002 0.06555 D184 -3.12035 0.00000 0.00000 -0.00003 -0.00003 -3.12038 D185 -3.06408 0.00000 0.00000 -0.00005 -0.00005 -3.06413 D186 0.03319 0.00000 0.00000 -0.00007 -0.00007 0.03312 D187 3.05978 0.00000 0.00000 -0.00006 -0.00006 3.05972 D188 -0.06461 0.00000 0.00000 0.00001 0.00000 -0.06460 D189 -0.03762 0.00000 0.00000 -0.00005 -0.00005 -0.03767 D190 3.12118 0.00000 0.00000 0.00002 0.00002 3.12119 D191 -0.04451 0.00000 0.00000 0.00001 0.00001 -0.04450 D192 2.96650 0.00000 0.00001 -0.00007 -0.00006 2.96644 D193 3.11435 0.00000 -0.00001 0.00008 0.00008 3.11443 D194 -0.15782 0.00000 0.00000 0.00000 0.00001 -0.15782 D195 -0.73011 0.00000 0.00000 0.00031 0.00032 -0.72979 D196 1.28782 0.00000 0.00000 0.00028 0.00029 1.28811 D197 -2.78667 0.00000 0.00002 0.00025 0.00027 -2.78640 D198 2.54459 0.00000 -0.00001 0.00040 0.00039 2.54498 D199 -1.72067 0.00000 -0.00001 0.00037 0.00036 -1.72031 D200 0.48803 0.00000 0.00001 0.00034 0.00034 0.48837 D201 -1.07243 0.00000 0.00004 -0.00013 -0.00010 -1.07253 D202 3.11608 0.00000 0.00003 -0.00014 -0.00011 3.11597 D203 1.03541 0.00000 0.00003 -0.00015 -0.00011 1.03530 D204 1.02081 0.00000 0.00004 -0.00015 -0.00012 1.02069 D205 -1.07386 0.00000 0.00003 -0.00016 -0.00013 -1.07399 D206 3.12865 0.00000 0.00003 -0.00017 -0.00013 3.12852 D207 3.03986 0.00000 0.00004 -0.00015 -0.00012 3.03974 D208 0.94519 0.00000 0.00003 -0.00016 -0.00013 0.94506 D209 -1.13549 0.00000 0.00004 -0.00017 -0.00013 -1.13562 D210 -1.13406 0.00000 -0.00001 -0.00013 -0.00014 -1.13420 D211 3.06196 0.00000 0.00000 -0.00014 -0.00014 3.06182 D212 0.96582 0.00000 0.00000 -0.00013 -0.00013 0.96569 D213 3.10111 0.00000 -0.00001 -0.00010 -0.00011 3.10100 D214 1.01394 0.00000 0.00000 -0.00011 -0.00011 1.01383 D215 -1.08220 0.00000 0.00000 -0.00010 -0.00010 -1.08229 D216 1.06673 0.00000 -0.00001 -0.00010 -0.00011 1.06662 D217 -1.02044 0.00000 -0.00001 -0.00011 -0.00012 -1.02055 D218 -3.11657 0.00000 -0.00001 -0.00010 -0.00010 -3.11668 D219 -0.95896 0.00000 0.00001 -0.00028 -0.00027 -0.95923 D220 -3.05988 0.00000 0.00000 -0.00023 -0.00023 -3.06011 D221 1.12290 0.00000 0.00001 -0.00023 -0.00023 1.12267 D222 1.07461 0.00000 0.00001 -0.00027 -0.00026 1.07435 D223 -1.02631 0.00000 0.00000 -0.00022 -0.00022 -1.02653 D224 -3.12672 0.00000 0.00001 -0.00022 -0.00022 -3.12694 D225 3.07146 0.00000 -0.00001 -0.00023 -0.00024 3.07122 D226 0.97054 0.00000 -0.00002 -0.00019 -0.00020 0.97034 D227 -1.12987 0.00000 -0.00001 -0.00019 -0.00020 -1.13007 D228 -1.20511 0.00000 -0.00001 -0.00002 -0.00004 -1.20515 D229 3.00780 0.00000 -0.00001 -0.00003 -0.00004 3.00776 D230 0.90494 0.00000 -0.00001 -0.00002 -0.00003 0.90490 D231 2.99415 0.00000 -0.00001 -0.00008 -0.00009 2.99407 D232 0.92388 0.00000 0.00000 -0.00009 -0.00009 0.92379 D233 -1.17899 0.00000 0.00000 -0.00008 -0.00008 -1.17907 D234 0.98161 0.00000 0.00000 -0.00008 -0.00007 0.98153 D235 -1.08867 0.00000 0.00001 -0.00009 -0.00008 -1.08875 D236 3.09165 0.00000 0.00000 -0.00007 -0.00007 3.09158 D237 3.09191 0.00000 0.00000 0.00009 0.00008 3.09199 D238 -0.08938 0.00000 0.00001 0.00001 0.00002 -0.08935 D239 -0.02734 0.00000 -0.00001 0.00012 0.00010 -0.02724 D240 3.07456 0.00000 0.00000 0.00004 0.00004 3.07460 D241 -3.09369 0.00000 0.00000 -0.00006 -0.00007 -3.09376 D242 0.09676 0.00000 0.00001 -0.00009 -0.00008 0.09668 D243 0.02348 0.00000 0.00001 -0.00010 -0.00009 0.02340 D244 -3.06925 0.00000 0.00002 -0.00012 -0.00010 -3.06935 D245 -3.14029 0.00000 0.00001 -0.00002 -0.00002 -3.14030 D246 0.01138 0.00000 0.00001 -0.00005 -0.00004 0.01134 D247 0.03859 0.00000 -0.00001 0.00005 0.00004 0.03862 D248 -3.09293 0.00000 -0.00001 0.00002 0.00001 -3.09292 D249 -0.09581 0.00000 -0.00004 0.00009 0.00005 -0.09576 D250 1.95879 0.00000 -0.00005 0.00015 0.00010 1.95889 D251 -2.14367 0.00000 -0.00004 0.00008 0.00004 -2.14363 D252 3.00716 0.00000 -0.00002 0.00002 -0.00001 3.00715 D253 -1.22143 0.00000 -0.00003 0.00007 0.00004 -1.22139 D254 0.95929 0.00000 -0.00002 0.00001 -0.00002 0.95928 D255 0.00869 0.00000 0.00000 -0.00003 -0.00003 0.00865 D256 3.14107 0.00000 0.00000 -0.00002 -0.00002 3.14105 D257 -3.12275 0.00000 0.00000 -0.00006 -0.00006 -3.12281 D258 0.00963 0.00000 0.00000 -0.00005 -0.00004 0.00959 D259 3.11481 0.00000 0.00000 0.00003 0.00003 3.11483 D260 -0.01255 0.00000 -0.00001 0.00005 0.00004 -0.01251 D261 -0.01759 0.00000 0.00000 0.00001 0.00001 -0.01758 D262 3.13823 0.00000 -0.00001 0.00004 0.00003 3.13827 D263 -0.00375 0.00000 0.00000 0.00001 0.00002 -0.00373 D264 3.09355 0.00000 -0.00001 0.00004 0.00003 3.09358 D265 -3.13120 0.00000 0.00000 0.00004 0.00003 -3.13117 D266 -0.03390 0.00000 -0.00001 0.00006 0.00005 -0.03385 D267 -0.10736 0.00000 -0.00001 0.00003 0.00002 -0.10734 D268 1.94080 0.00000 -0.00002 0.00007 0.00005 1.94085 D269 -2.19029 0.00000 -0.00001 0.00003 0.00002 -2.19027 D270 3.08170 0.00000 0.00000 0.00000 0.00000 3.08170 D271 -1.15333 0.00000 -0.00001 0.00005 0.00004 -1.15329 D272 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D273 -1.04667 0.00000 0.00003 -0.00015 -0.00011 -1.04678 D274 -3.13932 -0.00001 0.00003 -0.00015 -0.00012 -3.13944 D275 1.05973 0.00000 0.00003 -0.00013 -0.00010 1.05963 D276 1.00842 0.00000 0.00002 -0.00008 -0.00006 1.00836 D277 -1.08424 0.00000 0.00002 -0.00008 -0.00006 -1.08430 D278 3.11481 0.00000 0.00002 -0.00006 -0.00004 3.11477 D279 3.04525 0.00001 0.00002 -0.00005 -0.00003 3.04522 D280 0.95259 0.00000 0.00002 -0.00004 -0.00003 0.95257 D281 -1.13154 0.00001 0.00002 -0.00002 -0.00001 -1.13155 D282 -1.16254 0.00000 -0.00003 0.00014 0.00011 -1.16243 D283 3.03552 0.00000 -0.00002 0.00012 0.00010 3.03562 D284 0.94198 0.00000 -0.00002 0.00011 0.00009 0.94206 D285 3.06937 0.00000 -0.00002 0.00013 0.00011 3.06948 D286 0.98425 0.00000 -0.00002 0.00011 0.00009 0.98434 D287 -1.10930 0.00000 -0.00002 0.00010 0.00008 -1.10922 D288 1.02954 0.00000 -0.00002 0.00011 0.00008 1.02963 D289 -1.05558 0.00000 -0.00002 0.00009 0.00006 -1.05551 D290 3.13406 0.00000 -0.00002 0.00008 0.00005 3.13412 D291 -1.02883 0.00000 0.00001 -0.00003 -0.00002 -1.02885 D292 -3.11899 0.00000 0.00001 -0.00005 -0.00003 -3.11902 D293 1.08096 0.00000 0.00001 -0.00004 -0.00003 1.08094 D294 1.04599 0.00000 0.00000 0.00001 0.00001 1.04601 D295 -1.04417 0.00000 0.00000 -0.00001 0.00000 -1.04417 D296 -3.12740 0.00000 0.00000 0.00000 0.00000 -3.12739 D297 3.07737 0.00000 0.00000 0.00003 0.00003 3.07740 D298 0.98721 0.00000 0.00001 0.00001 0.00002 0.98722 D299 -1.09602 0.00000 0.00000 0.00002 0.00002 -1.09600 D300 -1.13117 0.00000 0.00000 0.00012 0.00011 -1.13106 D301 3.07142 0.00000 0.00000 0.00011 0.00011 3.07153 D302 0.98289 0.00000 0.00000 0.00010 0.00010 0.98299 D303 3.05362 0.00000 0.00000 0.00011 0.00011 3.05374 D304 0.97303 0.00000 0.00000 0.00010 0.00010 0.97314 D305 -1.11550 0.00000 0.00000 0.00009 0.00010 -1.11540 D306 1.03328 0.00000 0.00000 0.00008 0.00008 1.03336 D307 -1.04731 0.00000 0.00000 0.00007 0.00007 -1.04724 D308 -3.13584 0.00000 0.00000 0.00006 0.00007 -3.13578 Item Value Threshold Converged? Maximum Force 0.000035 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.002179 0.000060 NO RMS Displacement 0.000323 0.000040 NO Predicted change in Energy=-2.947574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 14:44:11 2016, MaxMem= 2147483648 cpu: 33.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 7.82D-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 -2.134733 -0.207152 0.952524 2 15 0 1.501522 -0.251790 -0.510027 3 6 0 -2.526339 -1.230474 -0.552180 4 6 0 -3.073615 -2.527437 -0.287744 5 6 0 -3.610307 -3.266695 -1.347141 6 1 0 -4.043908 -4.244449 -1.153846 7 6 0 -3.603117 -2.774729 -2.651463 8 6 0 -3.001848 -1.551325 -2.914866 9 1 0 -2.965770 -1.184893 -3.938472 10 6 0 -2.435205 -0.770478 -1.893776 11 6 0 -3.123059 -3.145446 1.118533 12 1 0 -2.275711 -2.747468 1.691664 13 6 0 -4.411183 -2.746814 1.870327 14 1 0 -4.441260 -1.669031 2.058657 15 1 0 -4.459257 -3.265841 2.838016 16 1 0 -5.294863 -3.029757 1.281699 17 6 0 -2.989891 -4.682650 1.127790 18 1 0 -3.900544 -5.168128 0.752272 19 1 0 -2.840920 -5.023541 2.160734 20 1 0 -2.144533 -5.028609 0.521822 21 6 0 -1.732546 0.515529 -2.324971 22 1 0 -1.217703 0.933101 -1.452984 23 6 0 -0.673412 0.224528 -3.411568 24 1 0 0.081076 -0.482995 -3.052060 25 1 0 -0.171424 1.158081 -3.692204 26 1 0 -1.140551 -0.181789 -4.317684 27 6 0 -2.718231 1.569386 -2.869216 28 1 0 -3.240101 1.176123 -3.753099 29 1 0 -2.167664 2.469245 -3.172212 30 1 0 -3.463064 1.856862 -2.125383 31 6 0 -2.830307 1.495185 0.668785 32 6 0 -2.087004 2.686246 0.938157 33 6 0 -2.645520 3.931099 0.615241 34 1 0 -2.066834 4.833941 0.789337 35 6 0 -3.939533 4.038155 0.112321 36 6 0 -4.707001 2.887309 -0.026297 37 1 0 -5.739459 2.965420 -0.361600 38 6 0 -4.188994 1.615528 0.254761 39 6 0 -0.773821 2.668974 1.696229 40 1 0 -0.161112 1.833581 1.267166 41 6 0 0.110669 3.917009 1.579513 42 1 0 0.247350 4.223197 0.539473 43 1 0 1.096570 3.700992 2.004871 44 1 0 -0.330654 4.752539 2.140699 45 6 0 -1.033657 2.357625 3.186917 46 1 0 -1.605845 3.185792 3.626884 47 1 0 -0.084717 2.255934 3.729197 48 1 0 -1.612943 1.435644 3.316732 49 6 0 -5.168717 0.446841 0.162090 50 1 0 -4.636561 -0.482188 0.354177 51 6 0 -6.242160 0.580184 1.262419 52 1 0 -5.777455 0.639585 2.255275 53 1 0 -6.912659 -0.290030 1.240899 54 1 0 -6.846312 1.485345 1.113422 55 6 0 -5.817080 0.302109 -1.227218 56 1 0 -6.396358 1.196715 -1.493483 57 1 0 -6.501510 -0.556817 -1.226748 58 1 0 -5.056735 0.135186 -1.996288 59 6 0 2.742881 -1.637484 -0.387890 60 6 0 4.019523 -1.467830 -0.986813 61 6 0 4.991667 -2.464531 -0.814664 62 1 0 5.977845 -2.315109 -1.251599 63 6 0 4.716702 -3.634291 -0.114954 64 6 0 3.422884 -3.855769 0.359918 65 1 0 3.188540 -4.802897 0.839185 66 6 0 2.420820 -2.889286 0.210950 67 6 0 4.372822 -0.293918 -1.901554 68 1 0 3.489901 0.340479 -2.008357 69 6 0 5.512431 0.582371 -1.352484 70 1 0 5.238740 1.032093 -0.393075 71 1 0 5.739717 1.390942 -2.060754 72 1 0 6.425640 -0.012814 -1.212831 73 6 0 4.710248 -0.804897 -3.318904 74 1 0 5.617484 -1.423491 -3.312318 75 1 0 4.883399 0.046577 -3.991768 76 1 0 3.887305 -1.409273 -3.721820 77 6 0 0.979566 -3.261373 0.533443 78 1 0 0.476631 -2.362606 0.961120 79 6 0 0.244416 -3.598657 -0.779052 80 1 0 0.322855 -2.774797 -1.497360 81 1 0 -0.817637 -3.792404 -0.602345 82 1 0 0.702516 -4.491979 -1.226044 83 6 0 0.791389 -4.366660 1.580978 84 1 0 1.122318 -5.338307 1.190431 85 1 0 -0.271171 -4.456363 1.833257 86 1 0 1.356545 -4.148731 2.495876 87 6 0 2.478384 1.242170 0.118664 88 6 0 2.422484 2.418750 -0.685999 89 6 0 3.068778 3.585165 -0.260334 90 1 0 3.015468 4.474732 -0.885392 91 6 0 3.782231 3.622221 0.932982 92 6 0 3.860836 2.471912 1.710607 93 1 0 4.438928 2.489572 2.632377 94 6 0 3.228419 1.275493 1.334692 95 6 0 1.723611 2.470480 -2.042056 96 1 0 1.396364 1.455295 -2.281627 97 6 0 0.470236 3.363062 -2.009051 98 1 0 -0.263559 2.998857 -1.281064 99 1 0 -0.010045 3.377821 -2.996395 100 1 0 0.734919 4.396551 -1.744771 101 6 0 2.682149 2.916055 -3.164780 102 1 0 2.999064 3.959430 -3.032688 103 1 0 2.177144 2.837538 -4.137394 104 1 0 3.580445 2.286846 -3.186635 105 6 0 3.462073 0.080665 2.261172 106 1 0 2.877173 -0.769133 1.905305 107 6 0 4.941773 -0.358583 2.236533 108 1 0 5.254165 -0.633683 1.225746 109 1 0 5.079999 -1.230384 2.890100 110 1 0 5.590827 0.450476 2.599144 111 6 0 3.028537 0.372770 3.712782 112 1 0 3.644767 1.163804 4.160855 113 1 0 3.147526 -0.533131 4.322699 114 1 0 1.977111 0.681765 3.757835 115 32 0 0.190710 -0.266782 1.567903 116 1 0 4.280416 4.536914 1.251044 117 1 0 -4.045387 -3.355945 -3.459254 118 1 0 -4.355904 5.014494 -0.129710 119 1 0 5.488960 -4.388701 0.025990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760136 0.0494021 0.0413569 Leave Link 202 at Fri Feb 5 14:44:11 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1375203426 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431392134 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.7943811292 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 14:44:12 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5799181916 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 14:50:32 2016, MaxMem= 2147483648 cpu: 3034.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 14:50:33 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 -0.000028 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 Fri Feb 5 14:50:42 2016, MaxMem= 2147483648 cpu: 71.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911366818 DIIS: error= 1.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911366818 IErMin= 1 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=4.08D-05 OVMax= 1.38D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 E= -4630.00911411226 Delta-E= -0.000000444075 Rises=F Damp=F DIIS: error= 6.51D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911411226 IErMin= 2 ErrMin= 6.51D-07 ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.953D-02 0.990D+00 Coeff: 0.953D-02 0.990D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.05D-05 DE=-4.44D-07 OVMax= 9.67D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.71D-01 E= -4630.00911409784 Delta-E= 0.000000014421 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911411226 IErMin= 2 ErrMin= 6.51D-07 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.701D+00 0.300D+00 Coeff: -0.168D-02 0.701D+00 0.300D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.68D-05 DE= 1.44D-08 OVMax= 6.91D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 9.90D-01 3.26D-01 E= -4630.00911411481 Delta-E= -0.000000016971 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911411481 IErMin= 4 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.408D+00 0.213D+00 0.381D+00 Coeff: -0.185D-02 0.408D+00 0.213D+00 0.381D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=3.82D-06 DE=-1.70D-08 OVMax= 8.88D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.90D-01 3.58D-01 4.79D-01 E= -4630.00911411572 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911411572 IErMin= 5 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 9.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-03 0.190D+00 0.110D+00 0.277D+00 0.424D+00 Coeff: -0.973D-03 0.190D+00 0.110D+00 0.277D+00 0.424D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=1.16D-06 DE=-9.15D-10 OVMax= 4.27D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.34D-09 CP: 1.00D+00 9.91D-01 3.46D-01 5.07D-01 4.68D-01 E= -4630.00911411515 Delta-E= 0.000000000571 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4630.00911411572 IErMin= 6 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.852D-01 0.517D-01 0.152D+00 0.313D+00 0.399D+00 Coeff: -0.461D-03 0.852D-01 0.517D-01 0.152D+00 0.313D+00 0.399D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=5.29D-07 DE= 5.71D-10 OVMax= 2.81D-06 SCF Done: E(RB97D) = -4630.00911412 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0026 KE= 4.617922841200D+03 PE=-2.974622142437D+04 EE= 1.109149508792D+04 Leave Link 502 at Fri Feb 5 15:00:09 2016, MaxMem= 2147483648 cpu: 4505.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:00:12 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 15:00:12 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:02:48 2016, MaxMem= 2147483648 cpu: 1243.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.83472959D-02 1.23570198D-01 3.67689816D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001906 0.000000582 0.000006072 2 15 -0.000000381 -0.000005406 0.000003700 3 6 0.000003110 -0.000003214 -0.000008892 4 6 0.000000185 0.000004510 0.000001784 5 6 0.000001618 -0.000003354 0.000000614 6 1 -0.000001715 0.000001758 -0.000000948 7 6 -0.000001340 0.000000755 -0.000000831 8 6 -0.000000737 -0.000002961 0.000002188 9 1 -0.000000081 0.000001081 0.000000579 10 6 -0.000000802 -0.000001282 -0.000005567 11 6 -0.000000427 -0.000001814 0.000002776 12 1 -0.000001156 0.000000133 -0.000000103 13 6 0.000000418 -0.000002086 -0.000004141 14 1 0.000000632 -0.000000489 -0.000000564 15 1 0.000000781 0.000001127 0.000000626 16 1 -0.000000709 0.000001263 0.000001578 17 6 0.000003566 0.000002779 -0.000005607 18 1 -0.000001702 -0.000000250 0.000003393 19 1 0.000000530 -0.000000973 0.000001920 20 1 0.000001130 -0.000000528 0.000000507 21 6 0.000001647 0.000003658 0.000007138 22 1 0.000001206 -0.000001309 -0.000002841 23 6 -0.000005628 -0.000002386 -0.000010032 24 1 0.000002017 -0.000000764 0.000002425 25 1 -0.000000238 0.000000972 0.000000730 26 1 -0.000001272 -0.000000020 0.000003050 27 6 -0.000001110 -0.000000813 -0.000000345 28 1 -0.000000151 0.000000959 0.000000336 29 1 0.000001740 -0.000002450 -0.000000379 30 1 -0.000000458 -0.000001830 -0.000000730 31 6 -0.000005305 0.000024675 0.000000593 32 6 0.000008106 -0.000004769 -0.000002659 33 6 0.000007087 -0.000003104 -0.000003073 34 1 -0.000000054 -0.000001501 -0.000001333 35 6 -0.000002923 0.000000209 -0.000002400 36 6 0.000002475 0.000004943 0.000001170 37 1 -0.000001988 -0.000000475 0.000000054 38 6 -0.000001463 -0.000009433 -0.000000167 39 6 -0.000017506 -0.000015717 -0.000006459 40 1 0.000007872 0.000000757 0.000005216 41 6 0.000006865 -0.000001935 -0.000001296 42 1 -0.000000143 0.000000541 -0.000001292 43 1 0.000000549 0.000000552 0.000001868 44 1 -0.000002396 0.000001336 0.000000925 45 6 -0.000001149 0.000000309 -0.000004167 46 1 0.000001419 -0.000000503 0.000001719 47 1 0.000001846 0.000000483 -0.000000146 48 1 0.000000898 0.000002406 0.000001805 49 6 0.000001243 -0.000002633 0.000003228 50 1 0.000003476 0.000001897 0.000002525 51 6 -0.000001067 -0.000000243 -0.000003606 52 1 0.000000716 0.000000717 -0.000001036 53 1 -0.000002154 0.000001140 -0.000002095 54 1 0.000001252 -0.000000096 0.000001030 55 6 0.000001722 0.000001072 -0.000003372 56 1 -0.000000998 -0.000003211 0.000001363 57 1 0.000000087 0.000000652 -0.000002218 58 1 -0.000000543 0.000000028 -0.000001041 59 6 -0.000003800 0.000007432 -0.000005397 60 6 0.000004685 0.000002872 -0.000002005 61 6 -0.000001053 -0.000005695 0.000007136 62 1 0.000000893 -0.000001771 0.000002024 63 6 0.000002695 0.000002962 -0.000000544 64 6 -0.000003744 0.000007511 -0.000002809 65 1 0.000000696 0.000002112 0.000000098 66 6 -0.000006140 -0.000024858 0.000013110 67 6 -0.000002402 -0.000004585 0.000003340 68 1 0.000000555 -0.000001688 0.000000404 69 6 -0.000001504 0.000000016 0.000003289 70 1 -0.000003984 -0.000001110 -0.000005749 71 1 0.000000439 -0.000000081 0.000001829 72 1 0.000000173 -0.000000963 -0.000000371 73 6 -0.000001331 0.000004032 -0.000001305 74 1 0.000001594 0.000002365 -0.000001003 75 1 -0.000000683 -0.000002034 -0.000001088 76 1 -0.000000922 0.000000732 0.000001297 77 6 0.000011228 0.000004999 -0.000001813 78 1 -0.000001163 -0.000003919 0.000001326 79 6 0.000000855 -0.000003240 0.000006410 80 1 0.000000683 -0.000001406 -0.000003349 81 1 -0.000004569 0.000000562 -0.000001765 82 1 0.000000258 0.000001710 -0.000001213 83 6 -0.000004764 -0.000000540 -0.000000058 84 1 0.000000105 0.000004569 -0.000000258 85 1 -0.000004052 0.000002043 -0.000000026 86 1 0.000001100 0.000002355 -0.000001715 87 6 0.000000932 -0.000000855 -0.000003835 88 6 -0.000000396 0.000009072 -0.000000050 89 6 0.000001329 -0.000001893 -0.000000200 90 1 -0.000000218 -0.000002566 0.000001100 91 6 -0.000000530 -0.000004355 -0.000000072 92 6 0.000000109 0.000006993 0.000000523 93 1 0.000001425 0.000001269 -0.000004185 94 6 0.000001839 -0.000000203 0.000000638 95 6 -0.000006467 0.000000416 0.000004373 96 1 0.000001001 -0.000000112 -0.000001318 97 6 0.000002589 0.000004990 -0.000000496 98 1 -0.000000470 0.000000224 -0.000004464 99 1 -0.000000870 -0.000003703 0.000001740 100 1 -0.000000424 -0.000003940 0.000000244 101 6 0.000003482 -0.000001010 0.000003558 102 1 0.000000108 -0.000000963 -0.000000962 103 1 -0.000001185 0.000000066 -0.000000438 104 1 0.000000209 0.000001165 -0.000001982 105 6 0.000003750 0.000001667 0.000000189 106 1 -0.000002473 0.000001994 0.000000887 107 6 -0.000003783 0.000000130 0.000000799 108 1 0.000002172 0.000000423 0.000001826 109 1 0.000001101 0.000000724 -0.000000184 110 1 0.000001155 -0.000001316 -0.000000394 111 6 0.000002408 0.000000039 0.000002889 112 1 0.000000900 -0.000002486 -0.000001490 113 1 0.000000878 0.000001427 0.000001205 114 1 -0.000000639 -0.000000158 0.000001593 115 32 -0.000003667 0.000010988 0.000002769 116 1 0.000001662 -0.000000514 -0.000000093 117 1 -0.000000248 0.000001112 0.000001208 118 1 0.000001121 -0.000001581 0.000000474 119 1 0.000000654 0.000002831 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024858 RMS 0.000003656 Leave Link 716 at Fri Feb 5 15:02:48 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000030248 RMS 0.000003758 Search for a local minimum. Step number 36 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37576D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.70D-08 DEPred=-2.95D-08 R= 5.76D-01 Trust test= 5.76D-01 RLast= 2.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00223 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00232 0.00233 0.00234 0.00236 Eigenvalues --- 0.00238 0.00244 0.00261 0.00268 0.00279 Eigenvalues --- 0.00318 0.00323 0.00441 0.00563 0.00587 Eigenvalues --- 0.00709 0.00848 0.00921 0.01057 0.01164 Eigenvalues --- 0.01231 0.01268 0.01314 0.01340 0.01387 Eigenvalues --- 0.01394 0.01530 0.01547 0.01591 0.01838 Eigenvalues --- 0.01958 0.02042 0.02068 0.02096 0.02113 Eigenvalues --- 0.02120 0.02128 0.02135 0.02138 0.02158 Eigenvalues --- 0.02164 0.02169 0.02175 0.02183 0.02190 Eigenvalues --- 0.02201 0.02209 0.02216 0.02225 0.02295 Eigenvalues --- 0.02370 0.02653 0.02756 0.03444 0.03519 Eigenvalues --- 0.03611 0.03647 0.03803 0.03826 0.03940 Eigenvalues --- 0.03982 0.04126 0.04363 0.04549 0.04691 Eigenvalues --- 0.04829 0.04881 0.04901 0.04933 0.04940 Eigenvalues --- 0.04987 0.05073 0.05122 0.05254 0.05345 Eigenvalues --- 0.05350 0.05373 0.05381 0.05391 0.05401 Eigenvalues --- 0.05403 0.05420 0.05428 0.05438 0.05443 Eigenvalues --- 0.05451 0.05452 0.05467 0.05475 0.05503 Eigenvalues --- 0.05523 0.05549 0.05557 0.05564 0.05570 Eigenvalues --- 0.05578 0.05599 0.05600 0.05604 0.05613 Eigenvalues --- 0.05615 0.05619 0.05633 0.05652 0.05665 Eigenvalues --- 0.05672 0.05695 0.05705 0.05761 0.05773 Eigenvalues --- 0.05943 0.05984 0.06862 0.07337 0.07625 Eigenvalues --- 0.08986 0.09802 0.10592 0.11598 0.13735 Eigenvalues --- 0.14498 0.15065 0.15679 0.15798 0.15875 Eigenvalues --- 0.15962 0.15984 0.15985 0.15992 0.15996 Eigenvalues --- 0.15997 0.15997 0.15999 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 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16010 0.16017 0.16019 0.16026 0.16040 Eigenvalues --- 0.16047 0.16067 0.16079 0.16094 0.16146 Eigenvalues --- 0.16167 0.16191 0.16220 0.16253 0.16353 Eigenvalues --- 0.16450 0.16778 0.16849 0.17209 0.17516 Eigenvalues --- 0.17642 0.17899 0.18114 0.18276 0.18518 Eigenvalues --- 0.18727 0.18874 0.19276 0.19774 0.20085 Eigenvalues --- 0.20386 0.20927 0.21764 0.21937 0.22029 Eigenvalues --- 0.22108 0.22169 0.22232 0.22310 0.23106 Eigenvalues --- 0.23329 0.23489 0.23563 0.23842 0.24464 Eigenvalues --- 0.24615 0.24666 0.24838 0.24925 0.25278 Eigenvalues --- 0.25925 0.26116 0.28015 0.28063 0.28152 Eigenvalues --- 0.28167 0.28203 0.28240 0.28271 0.28313 Eigenvalues --- 0.28346 0.28350 0.28474 0.28514 0.28567 Eigenvalues --- 0.28623 0.28800 0.28884 0.29063 0.29359 Eigenvalues --- 0.29439 0.29572 0.29907 0.30270 0.30493 Eigenvalues --- 0.30800 0.31061 0.31516 0.31748 0.32809 Eigenvalues --- 0.33010 0.33309 0.33695 0.33727 0.33791 Eigenvalues --- 0.33814 0.33829 0.33834 0.33845 0.33857 Eigenvalues --- 0.33862 0.33869 0.33873 0.33874 0.33876 Eigenvalues --- 0.33884 0.33891 0.33897 0.33908 0.33913 Eigenvalues --- 0.33925 0.33944 0.33947 0.33951 0.33967 Eigenvalues --- 0.33978 0.33980 0.33985 0.33995 0.34000 Eigenvalues --- 0.34005 0.34019 0.34036 0.34050 0.34067 Eigenvalues --- 0.34090 0.34105 0.34139 0.34169 0.34181 Eigenvalues --- 0.34202 0.34249 0.34265 0.34313 0.34349 Eigenvalues --- 0.34379 0.34434 0.34492 0.34596 0.34694 Eigenvalues --- 0.34732 0.34823 0.34981 0.34984 0.34993 Eigenvalues --- 0.35015 0.35027 0.35044 0.35064 0.35098 Eigenvalues --- 0.35149 0.35203 0.35289 0.35330 0.35394 Eigenvalues --- 0.35443 0.35810 0.36671 0.37106 0.37874 Eigenvalues --- 0.38731 0.39721 0.40534 0.42531 0.42761 Eigenvalues --- 0.43162 0.43316 0.43944 0.44482 0.44888 Eigenvalues --- 0.45248 0.45393 0.45519 0.45553 0.45644 Eigenvalues --- 0.45920 0.46017 0.46605 0.46827 0.47061 Eigenvalues --- 0.47114 0.47722 0.48428 0.58352 0.66986 Eigenvalues --- 0.76514 0.81884 1.02549 1.13882 1.42759 Eigenvalues --- 2.91955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.25109620D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.83D-08 SmlDif= 1.00D-05 RMS Error= 0.6903250492D-05 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.74530 0.25816 -0.02270 -0.04222 0.06146 Iteration 1 RMS(Cart)= 0.00019810 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.34D-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 3.51747 -0.00001 0.00001 -0.00003 -0.00002 3.51745 R2 3.51625 0.00000 0.00003 -0.00005 -0.00003 3.51623 R3 4.54711 -0.00001 0.00004 -0.00003 0.00001 4.54712 R4 3.52323 -0.00001 0.00000 0.00000 0.00000 3.52323 R5 3.57624 0.00000 -0.00002 0.00002 0.00001 3.57625 R6 4.64283 0.00000 0.00000 0.00001 0.00001 4.64283 R7 2.70670 0.00000 0.00000 0.00000 0.00000 2.70670 R8 2.68566 0.00000 0.00000 0.00001 0.00001 2.68567 R9 2.64350 0.00000 0.00000 0.00000 0.00000 2.64350 R10 2.90428 0.00000 -0.00001 0.00000 -0.00001 2.90427 R11 2.05396 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.63435 0.00000 0.00000 0.00000 0.00000 2.63435 R13 2.62368 0.00000 0.00000 0.00001 0.00000 2.62368 R14 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R16 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R17 2.88669 0.00000 0.00000 0.00001 0.00001 2.88670 R18 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R19 2.91739 0.00000 0.00000 0.00000 0.00000 2.91739 R20 2.91583 0.00000 0.00000 0.00001 0.00001 2.91584 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R24 2.07525 0.00000 0.00000 0.00000 0.00000 2.07526 R25 2.07472 0.00000 0.00000 0.00000 0.00000 2.07472 R26 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 R27 2.06991 0.00000 0.00000 0.00001 0.00000 2.06992 R28 2.91970 -0.00001 0.00000 -0.00001 -0.00001 2.91968 R29 2.91434 0.00000 0.00000 0.00000 0.00000 2.91435 R30 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R31 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R32 2.07385 0.00000 0.00000 0.00000 0.00001 2.07385 R33 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 R34 2.07412 0.00000 0.00000 0.00000 0.00001 2.07413 R35 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R36 2.70151 0.00003 0.00001 0.00001 0.00002 2.70152 R37 2.69372 0.00000 0.00000 -0.00001 -0.00001 2.69372 R38 2.64958 0.00000 0.00000 0.00001 0.00001 2.64958 R39 2.86555 -0.00001 -0.00001 0.00002 0.00001 2.86556 R40 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R41 2.63131 0.00000 0.00000 0.00001 0.00001 2.63132 R42 2.62711 0.00000 0.00000 0.00000 0.00000 2.62711 R43 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R44 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R45 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R46 2.88719 0.00000 0.00000 0.00001 0.00000 2.88719 R47 2.11901 0.00001 0.00002 -0.00002 0.00000 2.11902 R48 2.89907 0.00000 0.00000 0.00001 0.00001 2.89908 R49 2.91937 0.00000 0.00000 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2.89962 R88 2.07084 0.00000 0.00000 -0.00001 -0.00001 2.07083 R89 2.06726 0.00000 0.00000 0.00001 0.00001 2.06727 R90 2.07671 0.00000 0.00000 0.00000 0.00000 2.07670 R91 2.07538 0.00000 0.00000 0.00001 0.00001 2.07538 R92 2.07072 0.00000 0.00000 0.00001 0.00001 2.07072 R93 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 R94 2.69572 0.00000 -0.00001 0.00000 0.00000 2.69572 R95 2.70065 0.00000 0.00000 -0.00002 -0.00001 2.70064 R96 2.64522 0.00001 0.00000 0.00000 0.00001 2.64522 R97 2.88453 0.00000 0.00001 0.00000 0.00000 2.88454 R98 2.05700 0.00000 0.00000 0.00001 0.00001 2.05701 R99 2.62828 0.00000 0.00000 0.00001 0.00001 2.62828 R100 2.62807 0.00000 0.00000 0.00000 0.00001 2.62808 R101 2.05799 0.00000 0.00000 0.00000 0.00000 2.05800 R102 2.05639 0.00000 0.00000 0.00001 0.00001 2.05640 R103 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R104 2.89108 0.00000 0.00000 -0.00002 -0.00002 2.89106 R105 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R106 2.90842 0.00000 0.00000 0.00000 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0.03311 D187 3.05972 0.00000 0.00001 -0.00001 0.00000 3.05972 D188 -0.06460 0.00000 -0.00001 0.00001 0.00000 -0.06460 D189 -0.03767 0.00000 0.00001 -0.00001 0.00000 -0.03766 D190 3.12119 0.00000 -0.00001 0.00001 0.00000 3.12119 D191 -0.04450 0.00000 0.00001 0.00003 0.00003 -0.04447 D192 2.96644 0.00000 0.00001 0.00003 0.00004 2.96648 D193 3.11443 0.00000 -0.00001 0.00005 0.00003 3.11446 D194 -0.15782 0.00000 -0.00001 0.00004 0.00004 -0.15778 D195 -0.72979 0.00000 -0.00006 0.00010 0.00004 -0.72975 D196 1.28811 0.00000 -0.00006 0.00005 -0.00001 1.28810 D197 -2.78640 0.00000 -0.00004 0.00007 0.00002 -2.78638 D198 2.54498 0.00000 -0.00007 0.00010 0.00003 2.54501 D199 -1.72031 0.00000 -0.00007 0.00005 -0.00001 -1.72032 D200 0.48837 0.00000 -0.00005 0.00007 0.00002 0.48839 D201 -1.07253 0.00000 0.00002 -0.00009 -0.00007 -1.07260 D202 3.11597 0.00000 0.00002 -0.00010 -0.00008 3.11589 D203 1.03530 0.00000 0.00002 -0.00010 -0.00009 1.03521 D204 1.02069 0.00000 0.00002 -0.00009 -0.00007 1.02062 D205 -1.07399 0.00000 0.00002 -0.00010 -0.00008 -1.07407 D206 3.12852 0.00000 0.00002 -0.00011 -0.00008 3.12843 D207 3.03974 0.00000 0.00002 -0.00007 -0.00005 3.03969 D208 0.94506 0.00000 0.00002 -0.00008 -0.00006 0.94500 D209 -1.13562 0.00000 0.00002 -0.00008 -0.00006 -1.13568 D210 -1.13420 0.00000 0.00003 -0.00002 0.00001 -1.13419 D211 3.06182 0.00000 0.00003 -0.00001 0.00001 3.06183 D212 0.96569 0.00000 0.00003 -0.00001 0.00001 0.96571 D213 3.10100 0.00000 0.00002 -0.00001 0.00001 3.10101 D214 1.01383 0.00000 0.00002 -0.00001 0.00001 1.01384 D215 -1.08229 0.00000 0.00002 -0.00001 0.00001 -1.08228 D216 1.06662 0.00000 0.00002 -0.00002 0.00000 1.06662 D217 -1.02055 0.00000 0.00003 -0.00002 0.00000 -1.02055 D218 -3.11668 0.00000 0.00002 -0.00002 0.00000 -3.11667 D219 -0.95923 0.00000 0.00005 -0.00014 -0.00008 -0.95931 D220 -3.06011 0.00000 0.00004 -0.00011 -0.00007 -3.06017 D221 1.12267 0.00000 0.00004 -0.00011 -0.00006 1.12261 D222 1.07435 0.00000 0.00005 -0.00016 -0.00011 1.07425 D223 -1.02653 0.00000 0.00004 -0.00013 -0.00009 -1.02662 D224 -3.12694 0.00000 0.00004 -0.00013 -0.00008 -3.12702 D225 3.07122 0.00000 0.00004 -0.00016 -0.00013 3.07109 D226 0.97034 0.00000 0.00002 -0.00014 -0.00011 0.97023 D227 -1.13007 0.00000 0.00003 -0.00013 -0.00010 -1.13017 D228 -1.20515 0.00000 0.00000 -0.00005 -0.00005 -1.20520 D229 3.00776 0.00000 0.00000 -0.00005 -0.00005 3.00771 D230 0.90490 0.00000 0.00000 -0.00006 -0.00005 0.90485 D231 2.99407 0.00000 0.00002 -0.00008 -0.00006 2.99400 D232 0.92379 0.00000 0.00002 -0.00008 -0.00006 0.92373 D233 -1.17907 0.00000 0.00002 -0.00008 -0.00006 -1.17913 D234 0.98153 0.00000 0.00002 -0.00005 -0.00003 0.98151 D235 -1.08875 0.00000 0.00002 -0.00005 -0.00002 -1.08877 D236 3.09158 0.00000 0.00002 -0.00005 -0.00003 3.09156 D237 3.09199 0.00000 -0.00002 0.00002 0.00000 3.09199 D238 -0.08935 0.00000 -0.00001 0.00000 -0.00001 -0.08936 D239 -0.02724 0.00000 -0.00004 0.00001 -0.00003 -0.02727 D240 3.07460 0.00000 -0.00002 -0.00001 -0.00004 3.07457 D241 -3.09376 0.00000 0.00002 0.00000 0.00002 -3.09374 D242 0.09668 0.00000 0.00003 -0.00003 0.00000 0.09668 D243 0.02340 0.00000 0.00004 0.00001 0.00005 0.02344 D244 -3.06935 0.00000 0.00004 -0.00001 0.00003 -3.06932 D245 -3.14030 0.00000 0.00000 0.00001 0.00001 -3.14029 D246 0.01134 0.00000 0.00001 -0.00002 0.00000 0.01133 D247 0.03862 0.00000 -0.00001 0.00003 0.00002 0.03864 D248 -3.09292 0.00000 0.00000 0.00000 0.00000 -3.09292 D249 -0.09576 0.00000 -0.00005 0.00001 -0.00004 -0.09580 D250 1.95889 0.00000 -0.00007 0.00003 -0.00004 1.95885 D251 -2.14363 0.00000 -0.00005 0.00002 -0.00003 -2.14366 D252 3.00715 0.00000 -0.00004 -0.00001 -0.00004 3.00710 D253 -1.22139 0.00000 -0.00005 0.00001 -0.00004 -1.22143 D254 0.95928 0.00000 -0.00004 0.00000 -0.00004 0.95924 D255 0.00865 0.00000 0.00001 0.00001 0.00002 0.00868 D256 3.14105 0.00000 0.00001 -0.00001 0.00000 3.14105 D257 -3.12281 0.00000 0.00002 -0.00002 0.00000 -3.12280 D258 0.00959 0.00000 0.00001 -0.00003 -0.00002 0.00957 D259 3.11483 0.00000 -0.00001 0.00001 0.00000 3.11483 D260 -0.01251 0.00000 -0.00001 0.00001 0.00000 -0.01251 D261 -0.01758 0.00000 0.00000 0.00003 0.00002 -0.01755 D262 3.13827 0.00000 0.00000 0.00003 0.00002 3.13829 D263 -0.00373 0.00000 -0.00001 -0.00002 -0.00003 -0.00376 D264 3.09358 0.00000 -0.00002 0.00000 -0.00001 3.09357 D265 -3.13117 0.00000 -0.00001 -0.00002 -0.00003 -3.13120 D266 -0.03385 0.00000 -0.00002 0.00000 -0.00002 -0.03387 D267 -0.10734 0.00000 0.00001 0.00003 0.00004 -0.10730 D268 1.94085 0.00000 0.00001 0.00007 0.00008 1.94093 D269 -2.19027 0.00000 0.00001 0.00003 0.00004 -2.19022 D270 3.08170 0.00000 0.00002 0.00001 0.00003 3.08173 D271 -1.15329 0.00000 0.00001 0.00005 0.00006 -1.15322 D272 0.99878 0.00000 0.00002 0.00001 0.00003 0.99881 D273 -1.04678 0.00000 0.00001 0.00005 0.00006 -1.04672 D274 -3.13944 0.00000 0.00001 0.00003 0.00004 -3.13940 D275 1.05963 0.00000 0.00001 0.00005 0.00006 1.05968 D276 1.00836 0.00000 0.00000 0.00006 0.00006 1.00842 D277 -1.08430 0.00000 -0.00001 0.00004 0.00003 -1.08426 D278 3.11477 0.00000 -0.00001 0.00006 0.00005 3.11482 D279 3.04522 0.00000 -0.00001 0.00008 0.00008 3.04530 D280 0.95257 0.00000 -0.00001 0.00007 0.00006 0.95262 D281 -1.13155 0.00000 -0.00001 0.00008 0.00007 -1.13148 D282 -1.16243 0.00000 -0.00003 0.00003 -0.00001 -1.16244 D283 3.03562 0.00000 -0.00003 0.00001 -0.00002 3.03560 D284 0.94206 0.00000 -0.00003 0.00001 -0.00002 0.94204 D285 3.06948 0.00000 -0.00003 0.00004 0.00001 3.06949 D286 0.98434 0.00000 -0.00003 0.00003 0.00000 0.98434 D287 -1.10922 0.00000 -0.00003 0.00002 0.00000 -1.10922 D288 1.02963 0.00000 -0.00003 0.00002 -0.00001 1.02962 D289 -1.05551 0.00000 -0.00003 0.00000 -0.00002 -1.05553 D290 3.13412 0.00000 -0.00002 0.00000 -0.00002 3.13409 D291 -1.02885 0.00000 0.00000 0.00001 0.00001 -1.02884 D292 -3.11902 0.00000 0.00000 -0.00001 0.00000 -3.11903 D293 1.08094 0.00000 0.00000 0.00000 0.00000 1.08094 D294 1.04601 0.00000 0.00000 0.00005 0.00004 1.04605 D295 -1.04417 0.00000 0.00000 0.00003 0.00003 -1.04414 D296 -3.12739 0.00000 0.00000 0.00004 0.00003 -3.12736 D297 3.07740 0.00000 -0.00001 0.00008 0.00007 3.07748 D298 0.98722 0.00000 0.00000 0.00006 0.00006 0.98728 D299 -1.09600 0.00000 0.00000 0.00007 0.00007 -1.09593 D300 -1.13106 0.00000 -0.00002 0.00016 0.00015 -1.13091 D301 3.07153 0.00000 -0.00002 0.00015 0.00013 3.07166 D302 0.98299 0.00000 -0.00002 0.00015 0.00013 0.98312 D303 3.05374 0.00000 -0.00002 0.00016 0.00014 3.05388 D304 0.97314 0.00000 -0.00002 0.00015 0.00012 0.97326 D305 -1.11540 0.00000 -0.00002 0.00015 0.00013 -1.11527 D306 1.03336 0.00000 -0.00001 0.00012 0.00010 1.03346 D307 -1.04724 0.00000 -0.00002 0.00010 0.00008 -1.04716 D308 -3.13578 0.00000 -0.00001 0.00010 0.00008 -3.13569 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.001339 0.000060 NO RMS Displacement 0.000198 0.000040 NO Predicted change in Energy=-1.550231D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 15:02:54 2016, MaxMem= 2147483648 cpu: 43.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.03D-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 -2.134782 -0.207060 0.952593 2 15 0 1.501420 -0.251777 -0.510045 3 6 0 -2.526425 -1.230329 -0.552128 4 6 0 -3.073799 -2.527253 -0.287705 5 6 0 -3.610532 -3.266475 -1.347105 6 1 0 -4.044220 -4.244192 -1.153805 7 6 0 -3.603276 -2.774522 -2.651431 8 6 0 -3.001918 -1.551156 -2.914826 9 1 0 -2.965770 -1.184755 -3.938440 10 6 0 -2.435244 -0.770340 -1.893727 11 6 0 -3.123314 -3.145247 1.118572 12 1 0 -2.275992 -2.747274 1.691742 13 6 0 -4.411466 -2.746579 1.870298 14 1 0 -4.441531 -1.668787 2.058588 15 1 0 -4.459590 -3.265582 2.837996 16 1 0 -5.295118 -3.029533 1.281632 17 6 0 -2.990153 -4.682456 1.127841 18 1 0 -3.900777 -5.167921 0.752229 19 1 0 -2.841267 -5.023355 2.160793 20 1 0 -2.144744 -5.028410 0.521939 21 6 0 -1.732469 0.515606 -2.324934 22 1 0 -1.217569 0.933134 -1.452956 23 6 0 -0.673387 0.224522 -3.411549 24 1 0 0.081063 -0.483064 -3.052086 25 1 0 -0.171333 1.158038 -3.692191 26 1 0 -1.140579 -0.181738 -4.317668 27 6 0 -2.718049 1.569564 -2.869181 28 1 0 -3.239979 1.176331 -3.753042 29 1 0 -2.167379 2.469352 -3.172212 30 1 0 -3.462834 1.857153 -2.125345 31 6 0 -2.830115 1.495351 0.668799 32 6 0 -2.086708 2.686359 0.938164 33 6 0 -2.645122 3.931258 0.615237 34 1 0 -2.066370 4.834061 0.789318 35 6 0 -3.939114 4.038413 0.112273 36 6 0 -4.706668 2.887627 -0.026380 37 1 0 -5.739106 2.965820 -0.361730 38 6 0 -4.188772 1.615812 0.254722 39 6 0 -0.773501 2.669016 1.696206 40 1 0 -0.160807 1.833644 1.267075 41 6 0 0.111036 3.917025 1.579510 42 1 0 0.247631 4.223285 0.539481 43 1 0 1.096973 3.700945 2.004752 44 1 0 -0.330223 4.752522 2.140793 45 6 0 -1.033294 2.357598 3.186890 46 1 0 -1.605484 3.185741 3.626895 47 1 0 -0.084334 2.255904 3.729138 48 1 0 -1.612555 1.435597 3.316678 49 6 0 -5.168549 0.447171 0.162003 50 1 0 -4.636394 -0.481899 0.353917 51 6 0 -6.241874 0.580431 1.262463 52 1 0 -5.777062 0.639712 2.255277 53 1 0 -6.912417 -0.289751 1.240928 54 1 0 -6.845998 1.485635 1.113612 55 6 0 -5.817063 0.302611 -1.227250 56 1 0 -6.396248 1.197309 -1.493417 57 1 0 -6.501600 -0.556229 -1.226752 58 1 0 -5.056812 0.135631 -1.996403 59 6 0 2.742624 -1.637613 -0.387966 60 6 0 4.019312 -1.468064 -0.986820 61 6 0 4.991345 -2.464879 -0.814699 62 1 0 5.977558 -2.315524 -1.251579 63 6 0 4.716214 -3.634664 -0.115084 64 6 0 3.422349 -3.856020 0.359731 65 1 0 3.187888 -4.803162 0.838919 66 6 0 2.420409 -2.889398 0.210800 67 6 0 4.372767 -0.294149 -1.901500 68 1 0 3.489827 0.340177 -2.008565 69 6 0 5.512150 0.582253 -1.352139 70 1 0 5.238116 1.032037 -0.392853 71 1 0 5.739621 1.390773 -2.060411 72 1 0 6.425349 -0.012863 -1.212130 73 6 0 4.710635 -0.805176 -3.318727 74 1 0 5.617915 -1.423705 -3.311846 75 1 0 4.883917 0.046288 -3.991569 76 1 0 3.887851 -1.409630 -3.721852 77 6 0 0.979123 -3.261358 0.533276 78 1 0 0.476267 -2.362541 0.960975 79 6 0 0.243936 -3.598486 -0.779239 80 1 0 0.322394 -2.774550 -1.497451 81 1 0 -0.818125 -3.792202 -0.602513 82 1 0 0.701987 -4.491790 -1.226316 83 6 0 0.790789 -4.366664 1.580772 84 1 0 1.121559 -5.338355 1.190194 85 1 0 -0.271785 -4.456218 1.833061 86 1 0 1.355989 -4.148866 2.495676 87 6 0 2.478452 1.242062 0.118682 88 6 0 2.422694 2.418645 -0.685984 89 6 0 3.069109 3.584993 -0.260310 90 1 0 3.015895 4.474569 -0.885371 91 6 0 3.782543 3.621976 0.933024 92 6 0 3.861022 2.471649 1.710640 93 1 0 4.439097 2.489232 2.632428 94 6 0 3.228496 1.275298 1.334699 95 6 0 1.723859 2.470456 -2.042060 96 1 0 1.396546 1.455298 -2.281653 97 6 0 0.470553 3.363133 -2.009070 98 1 0 -0.263258 2.998998 -1.281061 99 1 0 -0.009733 3.377921 -2.996417 100 1 0 0.735306 4.396614 -1.744818 101 6 0 2.682489 2.915977 -3.164734 102 1 0 2.999476 3.959326 -3.032602 103 1 0 2.177524 2.837506 -4.137373 104 1 0 3.580738 2.286699 -3.186542 105 6 0 3.462048 0.080457 2.261173 106 1 0 2.877105 -0.769313 1.905302 107 6 0 4.941733 -0.358838 2.236592 108 1 0 5.254167 -0.633922 1.225814 109 1 0 5.079909 -1.230650 2.890154 110 1 0 5.590793 0.450200 2.599249 111 6 0 3.028483 0.372641 3.712753 112 1 0 3.644656 1.163749 4.160782 113 1 0 3.147508 -0.533217 4.322728 114 1 0 1.977039 0.681587 3.757755 115 32 0 0.190668 -0.267037 1.567925 116 1 0 4.280828 4.536614 1.251092 117 1 0 -4.045552 -3.355721 -3.459232 118 1 0 -4.355382 5.014785 -0.129809 119 1 0 5.488371 -4.389187 0.025833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760139 0.0494036 0.0413577 Leave Link 202 at Fri Feb 5 15:02:55 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.2015151517 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431528991 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8583622526 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 15:02:55 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5798573987 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 15:09:12 2016, MaxMem= 2147483648 cpu: 3005.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 15:09:13 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000003 0.000036 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 Fri Feb 5 15:09:22 2016, MaxMem= 2147483648 cpu: 72.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911398484 DIIS: error= 5.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911398484 IErMin= 1 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=2.76D-05 OVMax= 1.39D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 E= -4630.00911413371 Delta-E= -0.000000148868 Rises=F Damp=F DIIS: error= 7.38D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911413371 IErMin= 2 ErrMin= 7.38D-07 ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-01 0.964D+00 Coeff: 0.363D-01 0.964D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=3.29D-05 DE=-1.49D-07 OVMax= 1.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 8.64D-01 E= -4630.00911411597 Delta-E= 0.000000017733 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911413371 IErMin= 2 ErrMin= 7.38D-07 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03 0.707D+00 0.292D+00 Coeff: 0.386D-03 0.707D+00 0.292D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.77D-05 DE= 1.77D-08 OVMax= 8.72D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 9.47D-01 3.35D-01 E= -4630.00911413793 Delta-E= -0.000000021961 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911413793 IErMin= 4 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.446D+00 0.213D+00 0.343D+00 Coeff: -0.189D-02 0.446D+00 0.213D+00 0.343D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.81D-06 DE=-2.20D-08 OVMax= 1.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.71D-09 CP: 1.00D+00 9.52D-01 3.33D-01 3.93D-01 E= -4630.00911413792 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -4630.00911413793 IErMin= 5 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 9.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.244D+00 0.120D+00 0.231D+00 0.406D+00 Coeff: -0.117D-02 0.244D+00 0.120D+00 0.231D+00 0.406D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.53D-09 MaxDP=8.07D-07 DE= 1.64D-11 OVMax= 2.41D-06 SCF Done: E(RB97D) = -4630.00911414 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0026 KE= 4.617922765872D+03 PE=-2.974634921491D+04 EE= 1.109155897265D+04 Leave Link 502 at Fri Feb 5 15:17:17 2016, MaxMem= 2147483648 cpu: 3773.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:17:19 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 15:17:19 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:19:55 2016, MaxMem= 2147483648 cpu: 1245.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.86067701D-02 1.23243777D-01 3.66501161D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001453 -0.000000688 0.000001868 2 15 0.000002187 -0.000004766 -0.000001642 3 6 0.000004684 -0.000000507 -0.000003374 4 6 0.000000105 0.000003608 0.000001620 5 6 0.000000305 -0.000001918 -0.000000485 6 1 -0.000000540 0.000000571 -0.000000020 7 6 -0.000001027 -0.000000501 0.000000218 8 6 -0.000000693 -0.000000346 0.000000926 9 1 -0.000001177 0.000000120 -0.000000303 10 6 0.000000836 -0.000001100 -0.000003352 11 6 0.000000754 0.000000338 0.000001962 12 1 -0.000000430 0.000000436 -0.000000199 13 6 0.000000510 -0.000000959 -0.000001980 14 1 -0.000000097 0.000000107 0.000000263 15 1 0.000000639 0.000000490 0.000000183 16 1 -0.000000577 0.000000243 0.000000720 17 6 0.000000675 0.000000737 -0.000001709 18 1 -0.000000505 0.000000159 0.000001181 19 1 0.000000054 -0.000000680 0.000001003 20 1 -0.000000174 -0.000000441 -0.000000149 21 6 0.000000570 0.000001819 0.000003681 22 1 -0.000000132 -0.000000585 -0.000002594 23 6 -0.000002521 -0.000000894 -0.000005048 24 1 0.000000693 -0.000000549 0.000001458 25 1 0.000000675 0.000000203 -0.000000188 26 1 -0.000000389 -0.000000662 0.000001307 27 6 -0.000001391 -0.000000691 0.000000058 28 1 0.000000033 0.000000026 0.000000199 29 1 0.000000656 -0.000000998 -0.000000429 30 1 -0.000000114 -0.000001000 -0.000000343 31 6 -0.000000681 0.000014008 0.000001289 32 6 0.000006099 -0.000007564 -0.000003078 33 6 0.000002081 0.000000317 -0.000000246 34 1 0.000000239 -0.000000511 -0.000002111 35 6 -0.000000541 0.000000106 -0.000001446 36 6 0.000000530 0.000001951 -0.000003181 37 1 -0.000000520 -0.000000373 -0.000000389 38 6 -0.000002908 -0.000004559 0.000003079 39 6 -0.000007444 0.000001904 -0.000001143 40 1 0.000002381 0.000003168 0.000002176 41 6 0.000002487 -0.000002893 -0.000002457 42 1 -0.000000013 0.000000277 -0.000000335 43 1 -0.000000993 0.000001303 0.000000255 44 1 -0.000001004 -0.000000341 0.000000726 45 6 0.000000648 -0.000001800 -0.000001947 46 1 0.000000634 -0.000000177 -0.000000387 47 1 0.000000519 0.000000297 -0.000000049 48 1 -0.000000009 0.000001031 0.000000645 49 6 -0.000000784 -0.000002814 -0.000000279 50 1 -0.000002234 -0.000000685 0.000000606 51 6 -0.000000449 -0.000000834 -0.000001368 52 1 0.000000800 0.000000510 -0.000000884 53 1 -0.000000592 0.000000234 -0.000001561 54 1 0.000000699 -0.000001101 0.000000232 55 6 0.000001397 -0.000000280 -0.000003310 56 1 -0.000001453 -0.000000213 0.000001062 57 1 -0.000000143 0.000000277 -0.000000960 58 1 -0.000000059 -0.000000168 -0.000001137 59 6 -0.000000298 0.000002329 -0.000005859 60 6 0.000003265 0.000002191 -0.000000296 61 6 -0.000002942 -0.000003599 0.000001398 62 1 0.000000251 -0.000000383 0.000000642 63 6 0.000000259 0.000001657 -0.000001006 64 6 0.000002531 0.000006538 -0.000000464 65 1 -0.000000663 -0.000000109 0.000000174 66 6 -0.000004764 -0.000014404 0.000006308 67 6 0.000000784 -0.000000182 0.000001499 68 1 -0.000002750 -0.000001540 0.000000072 69 6 -0.000000162 -0.000001010 0.000000820 70 1 0.000001165 0.000000712 0.000001098 71 1 0.000000009 -0.000000065 0.000000765 72 1 0.000000326 0.000000755 0.000000856 73 6 -0.000001232 -0.000000667 0.000000308 74 1 0.000000013 -0.000000148 0.000001169 75 1 -0.000000009 -0.000000946 0.000000435 76 1 -0.000000074 0.000000336 0.000000943 77 6 0.000007857 0.000009204 0.000004264 78 1 -0.000001349 -0.000001650 -0.000000836 79 6 -0.000003063 -0.000001892 0.000000670 80 1 0.000000870 -0.000000619 -0.000000823 81 1 -0.000000078 0.000000370 0.000001075 82 1 0.000000434 0.000000940 -0.000000499 83 6 -0.000004123 -0.000001002 -0.000001347 84 1 0.000000419 0.000001473 0.000001091 85 1 -0.000000602 0.000000683 0.000000832 86 1 0.000000836 0.000001401 -0.000000893 87 6 -0.000000326 -0.000000403 0.000000872 88 6 -0.000000333 0.000007089 -0.000001114 89 6 0.000000981 -0.000002173 -0.000002240 90 1 0.000000596 -0.000000847 -0.000000675 91 6 -0.000000150 -0.000002011 0.000001844 92 6 0.000001109 0.000001571 0.000000808 93 1 0.000000738 -0.000000665 0.000000543 94 6 -0.000004350 -0.000002185 -0.000000369 95 6 -0.000002210 -0.000001151 0.000003288 96 1 -0.000000335 0.000000274 0.000000367 97 6 0.000001137 0.000003258 0.000000220 98 1 -0.000000411 0.000000066 -0.000001847 99 1 -0.000000575 -0.000001887 -0.000000143 100 1 0.000000554 -0.000002125 -0.000000683 101 6 0.000000864 0.000000086 0.000001896 102 1 -0.000000422 -0.000000018 0.000000447 103 1 -0.000000591 -0.000000643 0.000000016 104 1 -0.000000331 0.000000549 -0.000001190 105 6 0.000003885 -0.000000090 -0.000000700 106 1 -0.000000005 0.000001230 0.000000969 107 6 -0.000001737 0.000002022 0.000000526 108 1 0.000001504 0.000000998 0.000001754 109 1 0.000000792 0.000000900 0.000000215 110 1 0.000000393 0.000000181 0.000000523 111 6 0.000000412 0.000002394 0.000000306 112 1 -0.000000031 0.000001208 -0.000000970 113 1 -0.000000005 0.000000833 -0.000000494 114 1 -0.000000007 0.000000443 0.000000292 115 32 -0.000002811 -0.000001911 0.000004212 116 1 0.000000622 -0.000000155 -0.000000266 117 1 -0.000000212 -0.000000006 0.000000130 118 1 0.000000408 -0.000000777 -0.000000735 119 1 0.000000189 0.000000928 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014404 RMS 0.000002112 Leave Link 716 at Fri Feb 5 15:19:55 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000016385 RMS 0.000001860 Search for a local minimum. Step number 37 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18599D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -2.28D-08 DEPred=-1.55D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.34D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00219 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00232 0.00233 0.00234 0.00236 Eigenvalues --- 0.00238 0.00245 0.00261 0.00266 0.00284 Eigenvalues --- 0.00316 0.00324 0.00456 0.00562 0.00647 Eigenvalues --- 0.00711 0.00889 0.00966 0.01041 0.01153 Eigenvalues --- 0.01243 0.01263 0.01324 0.01330 0.01388 Eigenvalues --- 0.01413 0.01512 0.01553 0.01678 0.01814 Eigenvalues --- 0.01980 0.02059 0.02075 0.02093 0.02110 Eigenvalues --- 0.02118 0.02128 0.02137 0.02142 0.02161 Eigenvalues --- 0.02168 0.02169 0.02175 0.02184 0.02190 Eigenvalues --- 0.02205 0.02209 0.02215 0.02226 0.02311 Eigenvalues --- 0.02400 0.02712 0.02818 0.03421 0.03533 Eigenvalues --- 0.03604 0.03635 0.03764 0.03815 0.03938 Eigenvalues --- 0.03987 0.04282 0.04514 0.04588 0.04680 Eigenvalues --- 0.04828 0.04874 0.04904 0.04939 0.04961 Eigenvalues --- 0.05007 0.05074 0.05127 0.05255 0.05343 Eigenvalues --- 0.05366 0.05371 0.05385 0.05392 0.05400 Eigenvalues --- 0.05406 0.05415 0.05426 0.05438 0.05443 Eigenvalues --- 0.05450 0.05453 0.05467 0.05480 0.05490 Eigenvalues --- 0.05523 0.05550 0.05560 0.05566 0.05570 Eigenvalues --- 0.05577 0.05593 0.05600 0.05605 0.05613 Eigenvalues --- 0.05617 0.05624 0.05636 0.05648 0.05671 Eigenvalues --- 0.05676 0.05697 0.05709 0.05742 0.05765 Eigenvalues --- 0.05984 0.05991 0.06882 0.07355 0.07742 Eigenvalues --- 0.08990 0.09763 0.10565 0.12112 0.13711 Eigenvalues --- 0.14579 0.14641 0.15640 0.15757 0.15839 Eigenvalues --- 0.15887 0.15984 0.15985 0.15991 0.15995 Eigenvalues --- 0.15996 0.15997 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 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16016 0.16018 0.16025 0.16036 0.16045 Eigenvalues --- 0.16051 0.16067 0.16082 0.16122 0.16151 Eigenvalues --- 0.16182 0.16208 0.16221 0.16238 0.16320 Eigenvalues --- 0.16412 0.16785 0.16951 0.17210 0.17417 Eigenvalues --- 0.17628 0.17982 0.18108 0.18264 0.18510 Eigenvalues --- 0.18738 0.18896 0.19313 0.19797 0.20228 Eigenvalues --- 0.20480 0.20928 0.21697 0.21898 0.21933 Eigenvalues --- 0.22099 0.22109 0.22246 0.22313 0.23070 Eigenvalues --- 0.23354 0.23511 0.23546 0.23840 0.24498 Eigenvalues --- 0.24592 0.24666 0.24779 0.24921 0.25196 Eigenvalues --- 0.25808 0.26059 0.27990 0.28113 0.28154 Eigenvalues --- 0.28168 0.28203 0.28249 0.28278 0.28304 Eigenvalues --- 0.28339 0.28359 0.28482 0.28506 0.28540 Eigenvalues --- 0.28627 0.28805 0.28868 0.28968 0.29214 Eigenvalues --- 0.29398 0.29535 0.29960 0.30294 0.30493 Eigenvalues --- 0.30881 0.31530 0.31638 0.31727 0.32936 Eigenvalues --- 0.33186 0.33286 0.33600 0.33742 0.33793 Eigenvalues --- 0.33813 0.33829 0.33833 0.33843 0.33851 Eigenvalues --- 0.33858 0.33869 0.33871 0.33874 0.33876 Eigenvalues --- 0.33883 0.33889 0.33897 0.33908 0.33915 Eigenvalues --- 0.33925 0.33941 0.33946 0.33951 0.33966 Eigenvalues --- 0.33975 0.33980 0.33984 0.33994 0.33997 Eigenvalues --- 0.34009 0.34023 0.34039 0.34046 0.34071 Eigenvalues --- 0.34084 0.34105 0.34141 0.34170 0.34189 Eigenvalues --- 0.34192 0.34230 0.34260 0.34309 0.34335 Eigenvalues --- 0.34400 0.34448 0.34494 0.34643 0.34711 Eigenvalues --- 0.34722 0.34824 0.34974 0.34987 0.34994 Eigenvalues --- 0.35011 0.35017 0.35028 0.35088 0.35116 Eigenvalues --- 0.35161 0.35188 0.35251 0.35324 0.35423 Eigenvalues --- 0.35616 0.35812 0.36475 0.37027 0.37750 Eigenvalues --- 0.38689 0.39697 0.40549 0.42595 0.42915 Eigenvalues --- 0.43059 0.43307 0.44022 0.44424 0.44992 Eigenvalues --- 0.45262 0.45384 0.45571 0.45598 0.45631 Eigenvalues --- 0.45869 0.46092 0.46813 0.46841 0.47061 Eigenvalues --- 0.47129 0.47550 0.49077 0.59258 0.67014 Eigenvalues --- 0.78172 0.83756 1.02371 1.14258 1.38185 Eigenvalues --- 2.97836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.05461505D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.85D-08 SmlDif= 1.00D-05 RMS Error= 0.4244059282D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81593 0.18078 -0.00410 -0.03216 0.03955 Iteration 1 RMS(Cart)= 0.00016607 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 9.84D-04 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 3.51745 0.00000 0.00000 -0.00001 -0.00001 3.51745 R2 3.51623 0.00000 0.00001 -0.00002 -0.00001 3.51622 R3 4.54712 0.00000 0.00001 0.00000 0.00000 4.54712 R4 3.52323 0.00000 0.00000 0.00000 0.00000 3.52323 R5 3.57625 -0.00001 -0.00001 -0.00001 -0.00002 3.57623 R6 4.64283 0.00000 0.00000 0.00000 0.00000 4.64284 R7 2.70670 0.00000 0.00000 0.00001 0.00000 2.70670 R8 2.68567 0.00000 0.00000 0.00001 0.00000 2.68567 R9 2.64350 0.00000 0.00000 0.00000 0.00000 2.64349 R10 2.90427 0.00000 0.00000 0.00000 0.00000 2.90427 R11 2.05397 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0.00000 -0.00001 0.00000 -0.00001 3.11481 D279 3.04530 0.00000 -0.00001 0.00001 0.00000 3.04530 D280 0.95262 0.00000 -0.00001 -0.00001 -0.00002 0.95261 D281 -1.13148 0.00000 -0.00001 0.00000 -0.00001 -1.13148 D282 -1.16244 0.00000 0.00000 -0.00003 -0.00003 -1.16246 D283 3.03560 0.00000 0.00000 -0.00004 -0.00003 3.03557 D284 0.94204 0.00000 0.00000 -0.00004 -0.00003 0.94201 D285 3.06949 0.00000 0.00000 -0.00001 -0.00002 3.06947 D286 0.98434 0.00000 0.00000 -0.00002 -0.00002 0.98432 D287 -1.10922 0.00000 0.00000 -0.00002 -0.00002 -1.10924 D288 1.02962 0.00000 0.00000 -0.00003 -0.00003 1.02958 D289 -1.05553 0.00000 0.00000 -0.00004 -0.00004 -1.05557 D290 3.13409 0.00000 0.00000 -0.00004 -0.00004 3.13406 D291 -1.02884 0.00000 -0.00001 0.00001 0.00001 -1.02883 D292 -3.11903 0.00000 0.00000 0.00000 0.00000 -3.11903 D293 1.08094 0.00000 0.00000 0.00001 0.00000 1.08094 D294 1.04605 0.00000 -0.00001 0.00001 0.00000 1.04605 D295 -1.04414 0.00000 -0.00001 0.00000 -0.00001 -1.04415 D296 -3.12736 0.00000 -0.00001 0.00000 -0.00001 -3.12737 D297 3.07748 0.00000 -0.00001 0.00001 0.00000 3.07747 D298 0.98728 0.00000 -0.00001 0.00000 -0.00001 0.98727 D299 -1.09593 0.00000 -0.00001 0.00000 -0.00001 -1.09594 D300 -1.13091 0.00000 -0.00002 0.00004 0.00002 -1.13089 D301 3.07166 0.00000 -0.00002 0.00003 0.00001 3.07166 D302 0.98312 0.00000 -0.00002 0.00003 0.00001 0.98313 D303 3.05388 0.00000 -0.00002 0.00005 0.00003 3.05391 D304 0.97326 0.00000 -0.00002 0.00004 0.00002 0.97329 D305 -1.11527 0.00000 -0.00002 0.00005 0.00003 -1.11524 D306 1.03346 0.00000 -0.00001 0.00004 0.00003 1.03349 D307 -1.04716 0.00000 -0.00001 0.00003 0.00002 -1.04714 D308 -3.13569 0.00000 -0.00001 0.00004 0.00003 -3.13567 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000984 0.000060 NO RMS Displacement 0.000166 0.000040 NO Predicted change in Energy=-5.873847D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 15:20:00 2016, MaxMem= 2147483648 cpu: 32.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.61D-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 -2.134863 -0.207096 0.952618 2 15 0 1.501373 -0.251755 -0.510005 3 6 0 -2.526457 -1.230355 -0.552117 4 6 0 -3.073825 -2.527288 -0.287710 5 6 0 -3.610563 -3.266501 -1.347113 6 1 0 -4.044259 -4.244216 -1.153815 7 6 0 -3.603303 -2.774543 -2.651436 8 6 0 -3.001945 -1.551175 -2.914821 9 1 0 -2.965785 -1.184781 -3.938437 10 6 0 -2.435276 -0.770360 -1.893715 11 6 0 -3.123364 -3.145277 1.118565 12 1 0 -2.276075 -2.747275 1.691763 13 6 0 -4.411549 -2.746629 1.870244 14 1 0 -4.441654 -1.668831 2.058496 15 1 0 -4.459683 -3.265607 2.837955 16 1 0 -5.295172 -3.029634 1.281556 17 6 0 -2.990151 -4.682482 1.127851 18 1 0 -3.900734 -5.167979 0.752178 19 1 0 -2.841312 -5.023370 2.160812 20 1 0 -2.144691 -5.028402 0.522001 21 6 0 -1.732472 0.515570 -2.324932 22 1 0 -1.217591 0.933110 -1.452945 23 6 0 -0.673370 0.224452 -3.411510 24 1 0 0.081035 -0.483188 -3.052058 25 1 0 -0.171249 1.157944 -3.692109 26 1 0 -1.140552 -0.181747 -4.317664 27 6 0 -2.718008 1.569537 -2.869247 28 1 0 -3.239904 1.176288 -3.753122 29 1 0 -2.167299 2.469303 -3.172278 30 1 0 -3.462820 1.857168 -2.125455 31 6 0 -2.830051 1.495364 0.668788 32 6 0 -2.086549 2.686311 0.938206 33 6 0 -2.644829 3.931268 0.615269 34 1 0 -2.066011 4.834019 0.789403 35 6 0 -3.938788 4.038547 0.112244 36 6 0 -4.706446 2.887834 -0.026444 37 1 0 -5.738871 2.966134 -0.361815 38 6 0 -4.188686 1.615969 0.254671 39 6 0 -0.773398 2.668853 1.696338 40 1 0 -0.160739 1.833421 1.267257 41 6 0 0.111267 3.916779 1.579681 42 1 0 0.247967 4.222999 0.539654 43 1 0 1.097153 3.700620 2.004998 44 1 0 -0.329971 4.752329 2.140903 45 6 0 -1.033323 2.357496 3.187013 46 1 0 -1.605468 3.185706 3.626951 47 1 0 -0.084407 2.255733 3.729328 48 1 0 -1.612674 1.435547 3.316780 49 6 0 -5.168610 0.447443 0.162030 50 1 0 -4.636582 -0.481678 0.354050 51 6 0 -6.241947 0.580975 1.262450 52 1 0 -5.777149 0.640291 2.255269 53 1 0 -6.912629 -0.289104 1.240997 54 1 0 -6.845919 1.486260 1.113478 55 6 0 -5.817100 0.302796 -1.227223 56 1 0 -6.396156 1.197534 -1.493543 57 1 0 -6.501751 -0.555953 -1.226625 58 1 0 -5.056844 0.135603 -1.996326 59 6 0 2.742601 -1.637568 -0.387885 60 6 0 4.019285 -1.468004 -0.986747 61 6 0 4.991328 -2.464810 -0.814647 62 1 0 5.977539 -2.315430 -1.251526 63 6 0 4.716211 -3.634613 -0.115051 64 6 0 3.422340 -3.855996 0.359744 65 1 0 3.187883 -4.803161 0.838892 66 6 0 2.420392 -2.889373 0.210827 67 6 0 4.372697 -0.294098 -1.901463 68 1 0 3.489768 0.340266 -2.008434 69 6 0 5.512184 0.582253 -1.352234 70 1 0 5.238277 1.032062 -0.392923 71 1 0 5.739626 1.390747 -2.060544 72 1 0 6.425365 -0.012912 -1.212311 73 6 0 4.710394 -0.805146 -3.318724 74 1 0 5.617661 -1.423697 -3.311939 75 1 0 4.883626 0.046316 -3.991583 76 1 0 3.887553 -1.409582 -3.721761 77 6 0 0.979112 -3.261412 0.533236 78 1 0 0.476217 -2.362639 0.961008 79 6 0 0.243957 -3.598397 -0.779334 80 1 0 0.322422 -2.774367 -1.497436 81 1 0 -0.818105 -3.792155 -0.602654 82 1 0 0.702040 -4.491642 -1.226496 83 6 0 0.790735 -4.366824 1.580620 84 1 0 1.121496 -5.338485 1.189952 85 1 0 -0.271848 -4.456391 1.832871 86 1 0 1.355917 -4.149139 2.495563 87 6 0 2.478393 1.242087 0.118710 88 6 0 2.422670 2.418638 -0.685998 89 6 0 3.069100 3.584991 -0.260346 90 1 0 3.015902 4.474557 -0.885424 91 6 0 3.782525 3.621992 0.932995 92 6 0 3.860998 2.471672 1.710629 93 1 0 4.439091 2.489259 2.632408 94 6 0 3.228454 1.275325 1.334710 95 6 0 1.723848 2.470422 -2.042088 96 1 0 1.396415 1.455282 -2.281596 97 6 0 0.470654 3.363256 -2.009168 98 1 0 -0.263200 2.999265 -1.281126 99 1 0 -0.009631 3.378048 -2.996518 100 1 0 0.735534 4.396726 -1.744991 101 6 0 2.682547 2.915724 -3.164794 102 1 0 2.999647 3.959052 -3.032767 103 1 0 2.177590 2.837202 -4.137434 104 1 0 3.580725 2.286340 -3.186508 105 6 0 3.462069 0.080458 2.261135 106 1 0 2.877178 -0.769329 1.905211 107 6 0 4.941780 -0.358750 2.236556 108 1 0 5.254253 -0.633768 1.225770 109 1 0 5.080004 -1.230581 2.890085 110 1 0 5.590784 0.450313 2.599259 111 6 0 3.028447 0.372543 3.712717 112 1 0 3.644536 1.163686 4.160803 113 1 0 3.147530 -0.533333 4.322653 114 1 0 1.976974 0.681398 3.757698 115 32 0 0.190588 -0.267182 1.567946 116 1 0 4.280830 4.536628 1.251042 117 1 0 -4.045568 -3.355744 -3.459243 118 1 0 -4.354949 5.014962 -0.129852 119 1 0 5.488369 -4.389141 0.025846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760135 0.0494039 0.0413580 Leave Link 202 at Fri Feb 5 15:20:00 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.2060251078 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431518356 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8628732722 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 15:20:00 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5798629474 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 15:26:21 2016, MaxMem= 2147483648 cpu: 3034.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 15:26:22 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000008 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 Fri Feb 5 15:26:31 2016, MaxMem= 2147483648 cpu: 72.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911404064 DIIS: error= 3.65D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911404064 IErMin= 1 ErrMin= 3.65D-06 ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=2.17D-05 OVMax= 9.08D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 E= -4630.00911414286 Delta-E= -0.000000102216 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911414286 IErMin= 2 ErrMin= 6.46D-07 ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01 0.980D+00 Coeff: 0.200D-01 0.980D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.43D-05 DE=-1.02D-07 OVMax= 6.69D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 9.13D-01 E= -4630.00911413442 Delta-E= 0.000000008438 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911414286 IErMin= 2 ErrMin= 6.46D-07 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.719D+00 0.283D+00 Coeff: -0.156D-02 0.719D+00 0.283D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=9.06D-06 DE= 8.44D-09 OVMax= 4.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 9.69D-01 3.11D-01 E= -4630.00911414404 Delta-E= -0.000000009615 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911414404 IErMin= 4 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.426D+00 0.189D+00 0.387D+00 Coeff: -0.181D-02 0.426D+00 0.189D+00 0.387D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.05D-06 DE=-9.62D-09 OVMax= 4.95D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.11D-09 CP: 1.00D+00 9.71D-01 3.19D-01 4.98D-01 E= -4630.00911414471 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911414471 IErMin= 5 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-03 0.193D+00 0.907D-01 0.264D+00 0.453D+00 Coeff: -0.904D-03 0.193D+00 0.907D-01 0.264D+00 0.453D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=5.46D-07 DE=-6.73D-10 OVMax= 1.67D-06 SCF Done: E(RB97D) = -4630.00911414 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0026 KE= 4.617922616974D+03 PE=-2.974635813854D+04 EE= 1.109156353414D+04 Leave Link 502 at Fri Feb 5 15:34:25 2016, MaxMem= 2147483648 cpu: 3764.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:34:27 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 15:34:27 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:37:03 2016, MaxMem= 2147483648 cpu: 1244.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.86256312D-02 1.23220002D-01 3.66377855D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000838 -0.000000158 0.000000331 2 15 0.000000696 -0.000002031 -0.000003429 3 6 -0.000000246 -0.000001377 -0.000001208 4 6 -0.000003215 -0.000000870 -0.000000534 5 6 0.000000588 0.000000353 -0.000000593 6 1 0.000000138 0.000000045 0.000000128 7 6 -0.000000456 -0.000000938 0.000000992 8 6 -0.000000522 0.000000115 0.000000076 9 1 -0.000000717 -0.000000927 -0.000000363 10 6 0.000001279 -0.000000119 -0.000000670 11 6 0.000001456 0.000000215 0.000000733 12 1 0.000000550 0.000000429 -0.000000351 13 6 -0.000000498 0.000001062 -0.000000023 14 1 0.000000037 0.000000098 -0.000000331 15 1 0.000000393 0.000000027 -0.000000104 16 1 -0.000000442 0.000000000 0.000000057 17 6 -0.000000687 -0.000000663 0.000000606 18 1 0.000000207 0.000000236 0.000000106 19 1 -0.000000219 -0.000000099 0.000000236 20 1 0.000000059 -0.000000589 0.000000420 21 6 -0.000000137 0.000000286 -0.000000037 22 1 -0.000000751 -0.000000598 -0.000001324 23 6 -0.000000739 0.000000180 -0.000000535 24 1 0.000000087 -0.000000338 0.000000295 25 1 -0.000000554 -0.000000096 0.000000491 26 1 -0.000000720 -0.000000311 -0.000000194 27 6 -0.000000766 -0.000000652 -0.000000046 28 1 0.000000062 -0.000000564 -0.000000348 29 1 -0.000000177 -0.000000084 -0.000000501 30 1 -0.000000411 -0.000000397 -0.000000858 31 6 0.000000442 0.000004572 0.000002577 32 6 0.000004242 -0.000004120 -0.000001496 33 6 0.000000165 0.000001456 -0.000000410 34 1 0.000000252 0.000000194 -0.000001480 35 6 -0.000000094 -0.000000139 -0.000000154 36 6 0.000000679 0.000000098 -0.000001924 37 1 -0.000000076 0.000000447 0.000000168 38 6 -0.000000373 -0.000002017 -0.000001765 39 6 -0.000005971 -0.000001512 -0.000001847 40 1 0.000001925 0.000002590 0.000001206 41 6 0.000000479 -0.000000882 -0.000000323 42 1 0.000000100 0.000000103 0.000000335 43 1 -0.000001187 0.000000709 -0.000000317 44 1 0.000000344 0.000000055 -0.000000132 45 6 0.000001677 0.000001367 0.000000040 46 1 0.000000616 0.000000267 -0.000000477 47 1 0.000000015 0.000000274 -0.000000073 48 1 0.000000267 0.000000488 0.000000464 49 6 0.000000630 -0.000001716 0.000001461 50 1 0.000001749 0.000002593 -0.000000987 51 6 -0.000000080 0.000000406 -0.000000822 52 1 0.000000587 0.000000012 -0.000000706 53 1 0.000000115 -0.000000163 -0.000000599 54 1 0.000000155 0.000000094 -0.000000936 55 6 0.000001344 -0.000001300 -0.000001428 56 1 -0.000000672 -0.000000709 -0.000000456 57 1 -0.000000414 0.000000024 -0.000000172 58 1 -0.000000202 -0.000000179 -0.000000978 59 6 -0.000002681 0.000002702 0.000002596 60 6 0.000002936 0.000000857 0.000001303 61 6 -0.000002273 -0.000001646 -0.000000717 62 1 -0.000000053 0.000000262 0.000001147 63 6 -0.000000934 0.000001132 0.000000027 64 6 0.000004866 0.000003282 0.000001176 65 1 -0.000001207 -0.000001179 0.000000241 66 6 -0.000001781 -0.000001853 0.000002151 67 6 -0.000000198 0.000000448 -0.000000433 68 1 0.000001565 0.000001351 0.000000849 69 6 -0.000001076 -0.000000505 0.000001047 70 1 -0.000000396 -0.000000300 0.000000351 71 1 -0.000000192 -0.000000018 -0.000000045 72 1 0.000000162 0.000000335 0.000001047 73 6 -0.000001380 -0.000000628 -0.000000066 74 1 -0.000000226 -0.000000157 0.000000515 75 1 -0.000000120 -0.000000450 0.000001058 76 1 -0.000000101 -0.000000313 0.000000594 77 6 0.000000372 0.000000367 0.000002371 78 1 0.000000133 -0.000000147 -0.000001446 79 6 -0.000002598 0.000000868 -0.000001212 80 1 0.000000293 0.000000316 0.000001064 81 1 0.000000021 0.000000463 0.000001065 82 1 -0.000000081 0.000000394 0.000000915 83 6 -0.000001264 -0.000000843 -0.000000332 84 1 0.000000860 0.000000012 0.000001614 85 1 0.000000866 -0.000000461 0.000001200 86 1 0.000000139 0.000000571 0.000000263 87 6 0.000001117 0.000000497 0.000004169 88 6 -0.000001699 0.000001416 -0.000002041 89 6 0.000001156 -0.000000896 -0.000001288 90 1 0.000000738 0.000000275 0.000000130 91 6 0.000000274 -0.000000341 0.000002569 92 6 0.000000696 0.000000145 -0.000000073 93 1 -0.000000150 -0.000000106 0.000000666 94 6 0.000001487 -0.000000078 0.000000982 95 6 -0.000000894 -0.000001367 0.000000410 96 1 0.000000785 -0.000001129 -0.000000444 97 6 0.000000381 0.000000690 -0.000000252 98 1 -0.000000694 0.000000364 -0.000000474 99 1 -0.000000413 -0.000000331 -0.000000842 100 1 0.000000163 -0.000000566 -0.000001077 101 6 0.000000636 0.000000484 -0.000000918 102 1 -0.000000445 -0.000000200 -0.000000598 103 1 -0.000000206 -0.000000611 0.000000258 104 1 -0.000000954 -0.000000756 0.000000316 105 6 -0.000001126 0.000000258 -0.000001650 106 1 0.000000786 -0.000000887 -0.000001357 107 6 -0.000000628 0.000000260 -0.000000349 108 1 0.000000547 0.000000763 0.000000677 109 1 0.000000118 0.000000723 0.000000727 110 1 0.000000353 0.000000801 0.000000579 111 6 0.000000551 0.000001276 -0.000000005 112 1 0.000000703 0.000000920 0.000000227 113 1 -0.000000176 0.000000429 -0.000000800 114 1 0.000000552 0.000000759 -0.000000221 115 32 0.000001058 -0.000001893 0.000001026 116 1 -0.000000201 0.000000227 -0.000000367 117 1 -0.000000382 -0.000000663 -0.000000300 118 1 0.000000063 -0.000000119 -0.000000973 119 1 -0.000000020 -0.000000450 0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001116 Leave Link 716 at Fri Feb 5 15:37:04 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000006683 RMS 0.000001124 Search for a local minimum. Step number 38 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11239D-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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -6.79D-09 DEPred=-5.87D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.81D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00220 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00232 0.00234 0.00234 0.00236 Eigenvalues --- 0.00238 0.00245 0.00260 0.00266 0.00288 Eigenvalues --- 0.00316 0.00354 0.00471 0.00572 0.00711 Eigenvalues --- 0.00717 0.00895 0.00976 0.01062 0.01204 Eigenvalues --- 0.01230 0.01242 0.01317 0.01370 0.01396 Eigenvalues --- 0.01425 0.01492 0.01565 0.01743 0.01936 Eigenvalues --- 0.02025 0.02048 0.02081 0.02095 0.02117 Eigenvalues --- 0.02124 0.02135 0.02136 0.02158 0.02162 Eigenvalues --- 0.02168 0.02169 0.02176 0.02186 0.02190 Eigenvalues --- 0.02208 0.02213 0.02223 0.02253 0.02323 Eigenvalues --- 0.02533 0.02707 0.02795 0.03312 0.03533 Eigenvalues --- 0.03576 0.03664 0.03822 0.03872 0.03987 Eigenvalues --- 0.04012 0.04352 0.04512 0.04576 0.04698 Eigenvalues --- 0.04804 0.04871 0.04907 0.04941 0.04992 Eigenvalues --- 0.05011 0.05094 0.05099 0.05255 0.05340 Eigenvalues --- 0.05366 0.05370 0.05385 0.05386 0.05397 Eigenvalues --- 0.05404 0.05417 0.05431 0.05438 0.05443 Eigenvalues --- 0.05445 0.05455 0.05466 0.05483 0.05520 Eigenvalues --- 0.05527 0.05550 0.05558 0.05566 0.05571 Eigenvalues --- 0.05585 0.05599 0.05602 0.05605 0.05612 Eigenvalues --- 0.05618 0.05624 0.05636 0.05644 0.05670 Eigenvalues --- 0.05681 0.05694 0.05703 0.05757 0.05793 Eigenvalues --- 0.05992 0.06046 0.07034 0.07398 0.07842 Eigenvalues --- 0.08990 0.09637 0.10570 0.11987 0.13462 Eigenvalues --- 0.14039 0.14609 0.15471 0.15708 0.15833 Eigenvalues --- 0.15894 0.15985 0.15985 0.15991 0.15994 Eigenvalues --- 0.15996 0.15997 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 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16010 0.16013 Eigenvalues --- 0.16016 0.16022 0.16027 0.16034 0.16045 Eigenvalues --- 0.16058 0.16080 0.16105 0.16134 0.16157 Eigenvalues --- 0.16181 0.16205 0.16239 0.16261 0.16339 Eigenvalues --- 0.16453 0.16752 0.16951 0.17149 0.17414 Eigenvalues --- 0.17637 0.17934 0.18097 0.18282 0.18505 Eigenvalues --- 0.18738 0.18884 0.19374 0.19804 0.20248 Eigenvalues --- 0.20508 0.21021 0.21433 0.21811 0.21937 Eigenvalues --- 0.22096 0.22110 0.22260 0.22323 0.23062 Eigenvalues --- 0.23360 0.23491 0.23562 0.23716 0.24334 Eigenvalues --- 0.24558 0.24642 0.24678 0.24881 0.25168 Eigenvalues --- 0.25691 0.26164 0.27925 0.28148 0.28159 Eigenvalues --- 0.28169 0.28201 0.28251 0.28273 0.28304 Eigenvalues --- 0.28337 0.28397 0.28438 0.28498 0.28527 Eigenvalues --- 0.28624 0.28792 0.28852 0.28941 0.29229 Eigenvalues --- 0.29380 0.29679 0.29975 0.30474 0.30493 Eigenvalues --- 0.30870 0.31315 0.31594 0.31711 0.32725 Eigenvalues --- 0.33280 0.33313 0.33515 0.33752 0.33790 Eigenvalues --- 0.33813 0.33824 0.33830 0.33844 0.33854 Eigenvalues --- 0.33857 0.33868 0.33872 0.33874 0.33879 Eigenvalues --- 0.33883 0.33891 0.33898 0.33907 0.33915 Eigenvalues --- 0.33925 0.33940 0.33946 0.33951 0.33969 Eigenvalues --- 0.33974 0.33980 0.33984 0.33993 0.33996 Eigenvalues --- 0.34010 0.34036 0.34042 0.34049 0.34077 Eigenvalues --- 0.34093 0.34103 0.34142 0.34177 0.34186 Eigenvalues --- 0.34213 0.34229 0.34257 0.34303 0.34335 Eigenvalues --- 0.34397 0.34460 0.34481 0.34630 0.34706 Eigenvalues --- 0.34750 0.34842 0.34973 0.34988 0.34992 Eigenvalues --- 0.35015 0.35027 0.35034 0.35083 0.35124 Eigenvalues --- 0.35172 0.35208 0.35248 0.35326 0.35420 Eigenvalues --- 0.35648 0.35848 0.36347 0.37054 0.37668 Eigenvalues --- 0.38793 0.39558 0.40789 0.42454 0.42856 Eigenvalues --- 0.42957 0.43339 0.44099 0.44511 0.45013 Eigenvalues --- 0.45234 0.45379 0.45539 0.45596 0.45656 Eigenvalues --- 0.45869 0.46222 0.46808 0.46860 0.47071 Eigenvalues --- 0.47109 0.47665 0.49155 0.59061 0.67393 Eigenvalues --- 0.77944 0.84572 1.03439 1.14703 1.32168 Eigenvalues --- 2.96604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.54966261D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -4.03D-09 SmlDif= 1.00D-05 RMS Error= 0.2905270707D-05 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.66907 0.30498 0.00805 -0.01274 0.03064 Iteration 1 RMS(Cart)= 0.00009634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.99D-04 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 3.51745 0.00000 0.00000 -0.00001 -0.00001 3.51744 R2 3.51622 0.00000 0.00001 -0.00001 0.00000 3.51622 R3 4.54712 0.00000 0.00000 0.00001 0.00001 4.54713 R4 3.52323 0.00000 0.00000 0.00000 0.00000 3.52323 R5 3.57623 0.00000 0.00000 -0.00001 -0.00001 3.57623 R6 4.64284 0.00000 0.00000 -0.00001 -0.00001 4.64283 R7 2.70670 0.00000 0.00000 0.00000 0.00000 2.70671 R8 2.68567 0.00000 0.00000 0.00000 0.00000 2.68567 R9 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R10 2.90427 0.00000 0.00000 0.00000 0.00000 2.90427 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.63434 0.00000 0.00000 0.00000 0.00000 2.63434 R13 2.62368 0.00000 0.00000 0.00000 0.00000 2.62368 R14 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R16 2.65467 0.00000 0.00000 0.00000 0.00000 2.65468 R17 2.88670 0.00000 0.00000 0.00000 0.00000 2.88670 R18 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R19 2.91739 0.00000 0.00000 0.00000 0.00000 2.91739 R20 2.91584 0.00000 0.00000 0.00000 0.00000 2.91583 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07649 0.00000 0.00000 0.00000 0.00000 2.07650 R24 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R25 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R26 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 R27 2.06992 0.00000 0.00000 0.00001 0.00000 2.06992 R28 2.91967 0.00000 0.00000 -0.00001 0.00000 2.91967 R29 2.91435 0.00000 0.00000 0.00000 0.00000 2.91435 R30 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R31 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R32 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R33 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 R34 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R35 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R36 2.70154 0.00000 -0.00001 0.00001 0.00001 2.70155 R37 2.69372 0.00000 0.00000 0.00000 0.00000 2.69372 R38 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R39 2.86556 -0.00001 0.00000 -0.00001 -0.00001 2.86555 R40 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R41 2.63132 0.00000 0.00000 0.00000 0.00000 2.63132 R42 2.62711 0.00000 0.00000 0.00000 0.00000 2.62711 R43 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R44 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R45 2.64882 0.00000 0.00000 0.00000 0.00000 2.64881 R46 2.88719 0.00000 0.00000 0.00000 0.00000 2.88719 R47 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 R48 2.89909 0.00000 0.00000 0.00001 0.00000 2.89909 R49 2.91938 0.00000 0.00000 0.00000 0.00000 2.91937 R50 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R51 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R52 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R53 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R54 2.07432 0.00000 0.00000 0.00000 0.00000 2.07431 R55 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R56 2.05554 0.00000 0.00000 0.00000 0.00000 2.05555 R57 2.91582 0.00000 0.00000 0.00000 0.00000 2.91582 R58 2.91011 0.00000 0.00000 -0.00001 0.00000 2.91010 R59 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R60 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R63 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R64 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R65 2.68402 0.00000 0.00000 0.00000 0.00000 2.68402 R66 2.69198 0.00000 0.00000 -0.00001 0.00000 2.69197 R67 2.65108 0.00000 0.00000 0.00000 0.00000 2.65108 R68 2.89052 0.00000 0.00000 0.00001 0.00000 2.89052 R69 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R70 2.62771 0.00000 0.00000 0.00001 0.00000 2.62772 R71 2.63787 0.00000 0.00000 0.00000 0.00000 2.63787 R72 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R73 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R74 2.64591 0.00000 0.00000 0.00001 0.00001 2.64592 R75 2.87813 0.00000 0.00000 0.00000 0.00000 2.87812 R76 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R77 2.90801 0.00000 0.00000 0.00000 0.00000 2.90801 R78 2.91768 0.00000 0.00000 0.00000 0.00000 2.91768 R79 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 R80 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 R81 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R82 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R83 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 R84 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R85 2.10743 0.00000 0.00000 0.00001 0.00001 2.10744 R86 2.91340 0.00000 0.00000 0.00000 0.00000 2.91340 R87 2.89963 0.00000 0.00000 0.00000 0.00000 2.89963 R88 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R89 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R90 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R91 2.07539 0.00000 0.00000 0.00000 0.00000 2.07539 R92 2.07073 0.00000 0.00000 0.00000 0.00000 2.07072 R93 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R94 2.69571 0.00000 0.00000 -0.00001 -0.00001 2.69571 R95 2.70062 0.00000 0.00000 0.00000 0.00000 2.70063 R96 2.64523 0.00000 0.00000 0.00001 0.00000 2.64524 R97 2.88455 0.00000 0.00000 0.00000 0.00000 2.88455 R98 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R99 2.62829 0.00000 0.00000 0.00000 0.00000 2.62828 R100 2.62808 0.00000 0.00000 0.00001 0.00000 2.62809 R101 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R102 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R103 2.65416 0.00000 0.00000 0.00000 0.00000 2.65416 R104 2.89106 0.00000 0.00000 0.00001 0.00001 2.89107 R105 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R106 2.90842 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000007 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000699 0.000060 NO RMS Displacement 0.000096 0.000040 NO Predicted change in Energy=-2.746522D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 15:37:09 2016, MaxMem= 2147483648 cpu: 37.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.66D-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 -2.134854 -0.207072 0.952635 2 15 0 1.501396 -0.251722 -0.510009 3 6 0 -2.526460 -1.230334 -0.552091 4 6 0 -3.073853 -2.527259 -0.287688 5 6 0 -3.610611 -3.266457 -1.347090 6 1 0 -4.044318 -4.244169 -1.153794 7 6 0 -3.603365 -2.774489 -2.651409 8 6 0 -3.001995 -1.551126 -2.914792 9 1 0 -2.965851 -1.184720 -3.938404 10 6 0 -2.435297 -0.770329 -1.893687 11 6 0 -3.123393 -3.145260 1.118581 12 1 0 -2.276105 -2.747266 1.691787 13 6 0 -4.411580 -2.746622 1.870263 14 1 0 -4.441691 -1.668826 2.058524 15 1 0 -4.459711 -3.265610 2.837970 16 1 0 -5.295202 -3.029627 1.281572 17 6 0 -2.990179 -4.682464 1.127850 18 1 0 -3.900757 -5.167959 0.752161 19 1 0 -2.841349 -5.023363 2.160808 20 1 0 -2.144713 -5.028372 0.522002 21 6 0 -1.732487 0.515596 -2.324906 22 1 0 -1.217622 0.933146 -1.452913 23 6 0 -0.673374 0.224462 -3.411466 24 1 0 0.081037 -0.483164 -3.052000 25 1 0 -0.171258 1.157951 -3.692084 26 1 0 -1.140549 -0.181759 -4.317615 27 6 0 -2.718011 1.569559 -2.869252 28 1 0 -3.239875 1.176307 -3.753146 29 1 0 -2.167292 2.469326 -3.172266 30 1 0 -3.462849 1.857191 -2.125486 31 6 0 -2.830026 1.495386 0.668759 32 6 0 -2.086529 2.686345 0.938159 33 6 0 -2.644817 3.931297 0.615222 34 1 0 -2.066006 4.834053 0.789359 35 6 0 -3.938779 4.038568 0.112200 36 6 0 -4.706430 2.887849 -0.026477 37 1 0 -5.738855 2.966139 -0.361853 38 6 0 -4.188664 1.615990 0.254648 39 6 0 -0.773380 2.668905 1.696284 40 1 0 -0.160699 1.833490 1.267184 41 6 0 0.111257 3.916853 1.579628 42 1 0 0.247966 4.223063 0.539599 43 1 0 1.097140 3.700719 2.004963 44 1 0 -0.330012 4.752400 2.140830 45 6 0 -1.033286 2.357523 3.186955 46 1 0 -1.605443 3.185717 3.626907 47 1 0 -0.084364 2.255771 3.729261 48 1 0 -1.612618 1.435560 3.316706 49 6 0 -5.168584 0.447462 0.162034 50 1 0 -4.636546 -0.481658 0.354041 51 6 0 -6.241891 0.580993 1.262485 52 1 0 -5.777062 0.640307 2.255290 53 1 0 -6.912579 -0.289082 1.241053 54 1 0 -6.845862 1.486282 1.113531 55 6 0 -5.817104 0.302806 -1.227201 56 1 0 -6.396180 1.197534 -1.493516 57 1 0 -6.501744 -0.555954 -1.226585 58 1 0 -5.056861 0.135617 -1.996318 59 6 0 2.742553 -1.637604 -0.387921 60 6 0 4.019248 -1.468082 -0.986775 61 6 0 4.991265 -2.464906 -0.814643 62 1 0 5.977484 -2.315555 -1.251513 63 6 0 4.716115 -3.634692 -0.115025 64 6 0 3.422231 -3.856041 0.359747 65 1 0 3.187739 -4.803187 0.838914 66 6 0 2.420303 -2.889397 0.210788 67 6 0 4.372683 -0.294205 -1.901520 68 1 0 3.489756 0.340154 -2.008530 69 6 0 5.512157 0.582167 -1.352298 70 1 0 5.238236 1.031997 -0.393000 71 1 0 5.739601 1.390647 -2.060625 72 1 0 6.425341 -0.012988 -1.212355 73 6 0 4.710406 -0.805296 -3.318760 74 1 0 5.617678 -1.423839 -3.311940 75 1 0 4.883643 0.046147 -3.991642 76 1 0 3.887578 -1.409752 -3.721793 77 6 0 0.979015 -3.261414 0.533179 78 1 0 0.476106 -2.362609 0.960875 79 6 0 0.243895 -3.598499 -0.779385 80 1 0 0.322406 -2.774532 -1.497554 81 1 0 -0.818178 -3.792226 -0.602729 82 1 0 0.701980 -4.491792 -1.226452 83 6 0 0.790599 -4.366746 1.580642 84 1 0 1.121373 -5.338436 1.190054 85 1 0 -0.271994 -4.456290 1.832859 86 1 0 1.355749 -4.148999 2.495591 87 6 0 2.478501 1.242062 0.118698 88 6 0 2.422803 2.418617 -0.686001 89 6 0 3.069275 3.584951 -0.260354 90 1 0 3.016104 4.474519 -0.885433 91 6 0 3.782711 3.621926 0.932979 92 6 0 3.861133 2.471608 1.710623 93 1 0 4.439211 2.489186 2.632412 94 6 0 3.228538 1.275283 1.334714 95 6 0 1.723938 2.470439 -2.042069 96 1 0 1.396611 1.455284 -2.281654 97 6 0 0.470644 3.363127 -2.009025 98 1 0 -0.263155 2.998963 -1.281012 99 1 0 -0.009663 3.377987 -2.996363 100 1 0 0.735412 4.396597 -1.744725 101 6 0 2.682559 2.915947 -3.164760 102 1 0 2.999553 3.959296 -3.032642 103 1 0 2.177584 2.837464 -4.137393 104 1 0 3.580802 2.286658 -3.186554 105 6 0 3.462045 0.080426 2.261188 106 1 0 2.877075 -0.769318 1.905295 107 6 0 4.941712 -0.358928 2.236635 108 1 0 5.254171 -0.634016 1.225862 109 1 0 5.079846 -1.230749 2.890197 110 1 0 5.590795 0.450083 2.599314 111 6 0 3.028437 0.372596 3.712759 112 1 0 3.644605 1.163685 4.160833 113 1 0 3.147411 -0.533275 4.322725 114 1 0 1.976997 0.681565 3.757719 115 32 0 0.190611 -0.267125 1.567936 116 1 0 4.281046 4.536546 1.251025 117 1 0 -4.045650 -3.355678 -3.459214 118 1 0 -4.354944 5.014980 -0.129903 119 1 0 5.488258 -4.389230 0.025899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760134 0.0494039 0.0413578 Leave Link 202 at Fri Feb 5 15:37:09 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.2013064117 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431511141 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8581552976 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 15:37:09 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5798702009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 15:43:29 2016, MaxMem= 2147483648 cpu: 3025.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 15:43:30 2016, MaxMem= 2147483648 cpu: 4.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000006 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 Fri Feb 5 15:43:39 2016, MaxMem= 2147483648 cpu: 71.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911410664 DIIS: error= 3.46D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911410664 IErMin= 1 ErrMin= 3.46D-06 ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.26D-05 OVMax= 3.40D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 E= -4630.00911414716 Delta-E= -0.000000040523 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911414716 IErMin= 2 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01 0.989D+00 Coeff: 0.106D-01 0.989D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=6.14D-06 DE=-4.05D-08 OVMax= 1.45D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 9.68D-01 E= -4630.00911414589 Delta-E= 0.000000001275 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911414716 IErMin= 2 ErrMin= 2.59D-07 ErrMax= 8.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.723D+00 0.279D+00 Coeff: -0.186D-02 0.723D+00 0.279D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=4.07D-06 DE= 1.28D-09 OVMax= 1.01D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 9.89D-01 2.90D-01 E= -4630.00911414738 Delta-E= -0.000000001486 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911414738 IErMin= 4 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.406D+00 0.192D+00 0.404D+00 Coeff: -0.185D-02 0.406D+00 0.192D+00 0.404D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=1.46D-06 DE=-1.49D-09 OVMax= 5.31D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-09 CP: 1.00D+00 9.91D-01 3.06D-01 4.11D-01 E= -4630.00911414823 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.00911414823 IErMin= 5 ErrMin= 5.01D-08 ErrMax= 5.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 7.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.198D+00 0.102D+00 0.289D+00 0.412D+00 Coeff: -0.102D-02 0.198D+00 0.102D+00 0.289D+00 0.412D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=6.61D-07 DE=-8.53D-10 OVMax= 2.51D-06 SCF Done: E(RB97D) = -4630.00911415 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0026 KE= 4.617922547780D+03 PE=-2.974634867249D+04 EE= 1.109155885526D+04 Leave Link 502 at Fri Feb 5 15:51:33 2016, MaxMem= 2147483648 cpu: 3766.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:51:35 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 15:51:35 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 15:54:11 2016, MaxMem= 2147483648 cpu: 1245.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.85816189D-02 1.23255230D-01 3.66767224D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000031 -0.000000573 0.000000389 2 15 0.000000154 0.000001292 -0.000001792 3 6 -0.000001782 0.000000029 0.000000147 4 6 -0.000001295 -0.000000949 -0.000000029 5 6 0.000000101 0.000000424 -0.000000828 6 1 0.000000144 -0.000000511 0.000000336 7 6 -0.000000157 -0.000000758 0.000000744 8 6 -0.000000178 -0.000000056 -0.000000371 9 1 -0.000000382 -0.000001100 -0.000000171 10 6 0.000000856 0.000000171 0.000000108 11 6 0.000001462 -0.000000294 0.000000128 12 1 0.000000531 0.000000160 0.000000006 13 6 -0.000000532 0.000000547 0.000000570 14 1 0.000000030 0.000000149 0.000000037 15 1 0.000000266 -0.000000047 0.000000024 16 1 -0.000000028 -0.000000195 -0.000000399 17 6 -0.000000693 -0.000000429 0.000000875 18 1 0.000000365 0.000000067 -0.000000301 19 1 -0.000000150 0.000000233 0.000000140 20 1 -0.000000317 -0.000000040 0.000000024 21 6 -0.000000010 0.000000149 -0.000001267 22 1 -0.000001033 0.000000384 0.000000720 23 6 0.000000270 0.000000130 0.000000705 24 1 -0.000000477 -0.000000272 -0.000000048 25 1 0.000000082 -0.000000517 -0.000000200 26 1 -0.000000663 -0.000000323 -0.000000627 27 6 -0.000000451 -0.000000628 -0.000000294 28 1 -0.000000010 -0.000000726 -0.000000595 29 1 -0.000000527 0.000000167 -0.000000524 30 1 -0.000000024 -0.000000118 -0.000000410 31 6 -0.000000623 -0.000000257 0.000000680 32 6 0.000000787 -0.000001612 -0.000000942 33 6 -0.000000691 0.000001573 -0.000000011 34 1 -0.000000203 0.000000399 -0.000000642 35 6 0.000000226 -0.000000044 -0.000000240 36 6 0.000000330 -0.000000436 -0.000001107 37 1 0.000000343 0.000000301 -0.000000356 38 6 0.000000685 -0.000000666 -0.000002549 39 6 -0.000001193 0.000000838 -0.000000258 40 1 0.000000405 0.000001357 -0.000000084 41 6 0.000000553 -0.000000231 -0.000000257 42 1 -0.000000087 0.000000252 -0.000000518 43 1 0.000000076 0.000000545 -0.000000840 44 1 0.000000954 0.000000315 -0.000000717 45 6 0.000001301 0.000000643 -0.000000119 46 1 0.000000417 0.000000561 -0.000000669 47 1 -0.000000076 0.000000388 -0.000000240 48 1 0.000000381 -0.000000384 -0.000000573 49 6 0.000000618 0.000000246 0.000000259 50 1 0.000000188 0.000000747 -0.000001126 51 6 0.000000186 0.000000188 -0.000000626 52 1 0.000000300 -0.000000027 -0.000000358 53 1 0.000000531 -0.000000329 -0.000000342 54 1 0.000000106 0.000000214 -0.000001060 55 6 0.000000182 -0.000001008 -0.000000827 56 1 -0.000000168 -0.000000167 -0.000000874 57 1 -0.000000284 -0.000000361 -0.000000059 58 1 -0.000000375 -0.000000346 -0.000000710 59 6 -0.000002712 0.000001461 0.000000861 60 6 0.000002886 0.000000021 0.000001744 61 6 -0.000001013 -0.000000836 -0.000000181 62 1 -0.000000249 0.000000354 0.000001077 63 6 -0.000001430 0.000000726 0.000000330 64 6 0.000004019 0.000001288 0.000002437 65 1 -0.000000684 -0.000000819 0.000000781 66 6 -0.000000380 0.000000872 -0.000001097 67 6 0.000000180 0.000000006 -0.000000306 68 1 -0.000000038 -0.000000218 0.000000847 69 6 -0.000000184 0.000000363 0.000000192 70 1 0.000000076 0.000000294 0.000000380 71 1 -0.000000243 -0.000000020 -0.000000008 72 1 0.000000035 0.000000312 0.000000900 73 6 -0.000000593 -0.000000581 0.000000258 74 1 -0.000000357 -0.000000177 0.000000553 75 1 -0.000000175 -0.000000066 0.000000757 76 1 -0.000000188 -0.000000441 0.000000424 77 6 -0.000002393 -0.000003858 -0.000000831 78 1 0.000000496 0.000000411 0.000000593 79 6 -0.000001054 0.000000227 -0.000000748 80 1 0.000000194 -0.000000335 0.000000980 81 1 0.000000502 -0.000000297 0.000000818 82 1 -0.000000190 -0.000000008 0.000000986 83 6 0.000000202 0.000000801 0.000000210 84 1 0.000000197 -0.000000219 0.000000870 85 1 0.000000960 -0.000000247 0.000000909 86 1 -0.000000029 0.000000170 0.000000918 87 6 -0.000002975 0.000000166 0.000000364 88 6 -0.000000845 -0.000000454 -0.000000947 89 6 0.000000532 -0.000000503 -0.000001158 90 1 0.000000409 0.000000693 -0.000001253 91 6 -0.000000653 0.000000583 0.000000957 92 6 0.000000505 0.000000490 -0.000000076 93 1 0.000000070 0.000000246 0.000000811 94 6 0.000001696 -0.000000371 -0.000000576 95 6 0.000001864 -0.000001870 0.000001073 96 1 -0.000000299 -0.000000025 0.000000414 97 6 -0.000000010 -0.000000074 -0.000000537 98 1 0.000000400 -0.000001032 0.000000583 99 1 -0.000000184 0.000000166 -0.000001234 100 1 0.000000387 0.000000573 -0.000000446 101 6 -0.000001279 0.000000108 -0.000000051 102 1 -0.000000391 0.000000255 0.000000888 103 1 -0.000000080 -0.000000678 0.000000026 104 1 -0.000000105 0.000000129 0.000000002 105 6 0.000000718 0.000000452 0.000000232 106 1 0.000000799 0.000000481 0.000000607 107 6 0.000000060 -0.000000446 0.000000256 108 1 -0.000000063 0.000000354 0.000001042 109 1 0.000000083 0.000000545 0.000000761 110 1 0.000000272 0.000000479 0.000000471 111 6 0.000000337 0.000000374 0.000000306 112 1 0.000000467 0.000001034 0.000000360 113 1 0.000000168 0.000000410 0.000000051 114 1 0.000000512 0.000000719 -0.000000116 115 32 -0.000000199 -0.000000360 0.000001026 116 1 0.000000081 0.000000634 -0.000000109 117 1 -0.000000434 -0.000000682 -0.000000205 118 1 -0.000000025 0.000000032 -0.000001120 119 1 -0.000000106 -0.000000681 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004019 RMS 0.000000762 Leave Link 716 at Fri Feb 5 15:54:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000005572 RMS 0.000000805 Search for a local minimum. Step number 39 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80466D-06 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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -3.52D-09 DEPred=-2.75D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.84D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00227 0.00230 0.00230 0.00231 Eigenvalues --- 0.00232 0.00233 0.00234 0.00236 0.00236 Eigenvalues --- 0.00239 0.00245 0.00261 0.00268 0.00288 Eigenvalues --- 0.00316 0.00355 0.00475 0.00564 0.00706 Eigenvalues --- 0.00730 0.00921 0.01001 0.01080 0.01207 Eigenvalues --- 0.01242 0.01301 0.01324 0.01362 0.01413 Eigenvalues --- 0.01451 0.01533 0.01569 0.01806 0.01944 Eigenvalues --- 0.02032 0.02081 0.02089 0.02098 0.02119 Eigenvalues --- 0.02124 0.02135 0.02149 0.02153 0.02169 Eigenvalues --- 0.02169 0.02173 0.02177 0.02189 0.02201 Eigenvalues --- 0.02208 0.02213 0.02228 0.02269 0.02437 Eigenvalues --- 0.02646 0.02707 0.02892 0.03520 0.03555 Eigenvalues --- 0.03652 0.03731 0.03828 0.03864 0.03992 Eigenvalues --- 0.04019 0.04329 0.04494 0.04586 0.04700 Eigenvalues --- 0.04809 0.04885 0.04909 0.04953 0.04989 Eigenvalues --- 0.05010 0.05088 0.05116 0.05257 0.05340 Eigenvalues --- 0.05362 0.05370 0.05380 0.05386 0.05399 Eigenvalues --- 0.05404 0.05417 0.05432 0.05438 0.05443 Eigenvalues --- 0.05448 0.05455 0.05467 0.05487 0.05524 Eigenvalues --- 0.05531 0.05550 0.05558 0.05564 0.05575 Eigenvalues --- 0.05591 0.05600 0.05602 0.05604 0.05612 Eigenvalues --- 0.05617 0.05618 0.05635 0.05648 0.05668 Eigenvalues --- 0.05681 0.05696 0.05714 0.05762 0.05801 Eigenvalues --- 0.06004 0.06028 0.07030 0.07403 0.07841 Eigenvalues --- 0.08987 0.09767 0.10614 0.12086 0.13599 Eigenvalues --- 0.14080 0.14888 0.15312 0.15738 0.15830 Eigenvalues --- 0.15890 0.15984 0.15985 0.15989 0.15993 Eigenvalues --- 0.15996 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 0.16001 0.16003 Eigenvalues --- 0.16003 0.16005 0.16008 0.16009 0.16013 Eigenvalues --- 0.16020 0.16022 0.16027 0.16033 0.16054 Eigenvalues --- 0.16078 0.16083 0.16109 0.16150 0.16154 Eigenvalues --- 0.16196 0.16203 0.16241 0.16268 0.16339 Eigenvalues --- 0.16472 0.16755 0.16982 0.17242 0.17521 Eigenvalues --- 0.17639 0.17903 0.18120 0.18289 0.18497 Eigenvalues --- 0.18744 0.18943 0.19462 0.19783 0.20272 Eigenvalues --- 0.20445 0.20806 0.21174 0.21787 0.21945 Eigenvalues --- 0.22098 0.22113 0.22227 0.22314 0.23038 Eigenvalues --- 0.23333 0.23437 0.23571 0.23608 0.24184 Eigenvalues --- 0.24574 0.24637 0.24701 0.24879 0.25173 Eigenvalues --- 0.25975 0.26108 0.27845 0.28137 0.28163 Eigenvalues --- 0.28193 0.28204 0.28257 0.28301 0.28327 Eigenvalues --- 0.28328 0.28376 0.28406 0.28500 0.28527 Eigenvalues --- 0.28624 0.28808 0.28856 0.28985 0.29352 Eigenvalues --- 0.29405 0.29672 0.29993 0.30434 0.30567 Eigenvalues --- 0.30769 0.31020 0.31714 0.31723 0.32835 Eigenvalues --- 0.33202 0.33319 0.33628 0.33782 0.33813 Eigenvalues --- 0.33822 0.33829 0.33836 0.33846 0.33856 Eigenvalues --- 0.33859 0.33869 0.33872 0.33874 0.33878 Eigenvalues --- 0.33883 0.33893 0.33900 0.33907 0.33919 Eigenvalues --- 0.33928 0.33942 0.33946 0.33964 0.33971 Eigenvalues --- 0.33975 0.33982 0.33983 0.33992 0.34000 Eigenvalues --- 0.34010 0.34038 0.34045 0.34049 0.34076 Eigenvalues --- 0.34091 0.34106 0.34144 0.34181 0.34200 Eigenvalues --- 0.34233 0.34248 0.34260 0.34330 0.34385 Eigenvalues --- 0.34393 0.34460 0.34587 0.34629 0.34706 Eigenvalues --- 0.34741 0.34849 0.34971 0.34988 0.35003 Eigenvalues --- 0.35016 0.35027 0.35043 0.35076 0.35158 Eigenvalues --- 0.35162 0.35216 0.35251 0.35327 0.35486 Eigenvalues --- 0.35586 0.35800 0.36466 0.37127 0.37783 Eigenvalues --- 0.38858 0.39413 0.40746 0.42515 0.42847 Eigenvalues --- 0.43076 0.43447 0.44020 0.44680 0.45183 Eigenvalues --- 0.45356 0.45378 0.45502 0.45584 0.45647 Eigenvalues --- 0.46225 0.46408 0.46777 0.46872 0.47104 Eigenvalues --- 0.47165 0.48462 0.50454 0.60308 0.66994 Eigenvalues --- 0.78256 0.84831 1.05453 1.15168 1.27714 Eigenvalues --- 2.90668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-6.74152402D-10. 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D191 -0.04449 0.00000 0.00001 0.00000 0.00001 -0.04448 D192 2.96644 0.00000 0.00000 0.00002 0.00002 2.96646 D193 3.11444 0.00000 0.00000 -0.00001 -0.00001 3.11443 D194 -0.15781 0.00000 0.00000 0.00000 0.00000 -0.15781 D195 -0.72975 0.00000 -0.00003 0.00004 0.00001 -0.72974 D196 1.28808 0.00000 -0.00002 0.00004 0.00001 1.28809 D197 -2.78637 0.00000 -0.00003 0.00004 0.00001 -2.78635 D198 2.54503 0.00000 -0.00003 0.00003 0.00000 2.54503 D199 -1.72033 0.00000 -0.00002 0.00003 0.00000 -1.72033 D200 0.48841 0.00000 -0.00003 0.00003 0.00000 0.48841 D201 -1.07260 0.00000 0.00000 0.00003 0.00004 -1.07256 D202 3.11588 0.00000 0.00000 0.00003 0.00004 3.11592 D203 1.03521 0.00000 0.00000 0.00003 0.00004 1.03525 D204 1.02063 0.00000 0.00000 0.00003 0.00004 1.02066 D205 -1.07408 0.00000 0.00000 0.00003 0.00004 -1.07404 D206 3.12844 0.00000 0.00000 0.00003 0.00004 3.12847 D207 3.03970 0.00000 0.00000 0.00003 0.00004 3.03973 D208 0.94500 0.00000 0.00000 0.00003 0.00003 0.94503 D209 -1.13568 0.00000 0.00000 0.00003 0.00004 -1.13564 D210 -1.13422 0.00000 0.00001 -0.00001 0.00000 -1.13422 D211 3.06180 0.00000 0.00001 -0.00001 0.00000 3.06181 D212 0.96567 0.00000 0.00001 -0.00001 0.00000 0.96568 D213 3.10098 0.00000 0.00001 -0.00001 0.00000 3.10098 D214 1.01382 0.00000 0.00001 0.00000 0.00000 1.01382 D215 -1.08231 0.00000 0.00001 -0.00001 0.00000 -1.08231 D216 1.06659 0.00000 0.00001 -0.00001 0.00000 1.06659 D217 -1.02057 0.00000 0.00001 0.00000 0.00000 -1.02057 D218 -3.11670 0.00000 0.00001 -0.00001 0.00000 -3.11670 D219 -0.95927 0.00000 0.00000 0.00002 0.00003 -0.95925 D220 -3.06014 0.00000 0.00000 0.00002 0.00002 -3.06012 D221 1.12264 0.00000 0.00000 0.00002 0.00002 1.12266 D222 1.07427 0.00000 0.00000 0.00002 0.00003 1.07429 D223 -1.02661 0.00000 0.00000 0.00002 0.00002 -1.02659 D224 -3.12700 0.00000 0.00000 0.00002 0.00002 -3.12698 D225 3.07108 0.00000 0.00001 0.00002 0.00003 3.07111 D226 0.97021 0.00000 0.00001 0.00001 0.00002 0.97023 D227 -1.13019 0.00000 0.00001 0.00001 0.00002 -1.13017 D228 -1.20524 0.00000 0.00001 0.00000 0.00001 -1.20523 D229 3.00768 0.00000 0.00001 0.00001 0.00001 3.00770 D230 0.90481 0.00000 0.00001 0.00000 0.00001 0.90482 D231 2.99396 0.00000 0.00001 0.00001 0.00001 2.99398 D232 0.92370 0.00000 0.00001 0.00001 0.00002 0.92372 D233 -1.17918 0.00000 0.00001 0.00001 0.00001 -1.17916 D234 0.98150 0.00000 0.00000 0.00001 0.00001 0.98151 D235 -1.08876 0.00000 0.00000 0.00001 0.00001 -1.08875 D236 3.09155 0.00000 0.00000 0.00001 0.00001 3.09156 D237 3.09199 0.00000 0.00000 0.00000 0.00001 3.09199 D238 -0.08933 0.00000 0.00000 0.00000 -0.00001 -0.08934 D239 -0.02727 0.00000 -0.00001 0.00000 -0.00001 -0.02728 D240 3.07460 0.00000 -0.00002 -0.00001 -0.00003 3.07457 D241 -3.09375 0.00000 0.00000 -0.00001 -0.00001 -3.09376 D242 0.09671 0.00000 0.00000 0.00001 0.00001 0.09672 D243 0.02344 0.00000 0.00001 0.00000 0.00001 0.02345 D244 -3.06929 0.00000 0.00002 0.00001 0.00003 -3.06926 D245 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14029 D246 0.01134 0.00000 0.00000 0.00000 0.00000 0.01135 D247 0.03862 0.00000 0.00001 0.00000 0.00001 0.03862 D248 -3.09294 0.00000 0.00001 0.00001 0.00001 -3.09293 D249 -0.09586 0.00000 0.00005 0.00000 0.00005 -0.09582 D250 1.95878 0.00000 0.00005 0.00000 0.00004 1.95882 D251 -2.14372 0.00000 0.00005 0.00000 0.00005 -2.14367 D252 3.00707 0.00000 0.00004 -0.00001 0.00003 3.00711 D253 -1.22147 0.00000 0.00004 -0.00001 0.00003 -1.22144 D254 0.95921 0.00000 0.00004 0.00000 0.00004 0.95925 D255 0.00867 0.00000 0.00001 0.00000 0.00001 0.00868 D256 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D257 -3.12281 0.00000 0.00001 0.00001 0.00001 -3.12279 D258 0.00956 0.00000 0.00000 0.00001 0.00001 0.00957 D259 3.11483 0.00000 -0.00001 0.00000 -0.00001 3.11482 D260 -0.01252 0.00000 0.00000 0.00000 -0.00001 -0.01253 D261 -0.01755 0.00000 0.00000 0.00000 0.00000 -0.01755 D262 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D263 -0.00375 0.00000 -0.00001 0.00000 0.00000 -0.00375 D264 3.09354 0.00000 -0.00001 -0.00001 -0.00002 3.09353 D265 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D266 -0.03390 0.00000 0.00000 -0.00001 -0.00001 -0.03391 D267 -0.10729 0.00000 0.00000 0.00001 0.00001 -0.10728 D268 1.94094 0.00000 0.00000 0.00001 0.00001 1.94094 D269 -2.19019 0.00000 0.00000 0.00001 0.00001 -2.19018 D270 3.08177 0.00000 0.00001 0.00002 0.00003 3.08180 D271 -1.15318 0.00000 0.00000 0.00002 0.00002 -1.15316 D272 0.99888 0.00000 0.00000 0.00003 0.00003 0.99891 D273 -1.04675 0.00000 0.00001 0.00001 0.00002 -1.04673 D274 -3.13945 0.00000 0.00001 0.00001 0.00002 -3.13943 D275 1.05964 0.00000 0.00001 0.00001 0.00002 1.05966 D276 1.00838 0.00000 0.00001 0.00001 0.00002 1.00839 D277 -1.08432 0.00000 0.00002 0.00000 0.00002 -1.08430 D278 3.11477 0.00000 0.00001 0.00000 0.00002 3.11478 D279 3.04528 0.00000 0.00001 0.00001 0.00001 3.04529 D280 0.95258 0.00000 0.00001 0.00000 0.00001 0.95259 D281 -1.13152 0.00000 0.00001 0.00000 0.00001 -1.13151 D282 -1.16245 0.00000 0.00000 -0.00001 -0.00001 -1.16246 D283 3.03558 0.00000 0.00000 -0.00001 -0.00001 3.03557 D284 0.94202 0.00000 0.00000 -0.00001 -0.00001 0.94201 D285 3.06948 0.00000 -0.00001 0.00000 -0.00001 3.06947 D286 0.98433 0.00000 0.00000 0.00000 -0.00001 0.98432 D287 -1.10923 0.00000 0.00000 0.00000 -0.00001 -1.10924 D288 1.02959 0.00000 0.00000 -0.00001 -0.00001 1.02958 D289 -1.05556 0.00000 0.00000 -0.00001 -0.00001 -1.05557 D290 3.13406 0.00000 0.00000 -0.00001 0.00000 3.13406 D291 -1.02883 0.00000 0.00000 0.00001 0.00001 -1.02881 D292 -3.11903 0.00000 0.00000 0.00001 0.00001 -3.11901 D293 1.08095 0.00000 0.00000 0.00001 0.00001 1.08096 D294 1.04605 0.00000 0.00000 0.00001 0.00001 1.04606 D295 -1.04415 0.00000 0.00000 0.00001 0.00001 -1.04414 D296 -3.12736 0.00000 0.00000 0.00001 0.00001 -3.12735 D297 3.07746 0.00000 0.00000 0.00001 0.00000 3.07747 D298 0.98726 0.00000 0.00000 0.00001 0.00001 0.98727 D299 -1.09595 0.00000 0.00000 0.00001 0.00001 -1.09594 D300 -1.13092 0.00000 0.00000 -0.00001 -0.00002 -1.13093 D301 3.07164 0.00000 0.00000 -0.00001 -0.00001 3.07162 D302 0.98311 0.00000 0.00000 -0.00001 -0.00001 0.98309 D303 3.05390 0.00000 -0.00001 -0.00001 -0.00002 3.05388 D304 0.97327 0.00000 0.00000 -0.00001 -0.00002 0.97325 D305 -1.11526 0.00000 -0.00001 -0.00001 -0.00002 -1.11528 D306 1.03348 0.00000 -0.00001 -0.00001 -0.00001 1.03347 D307 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D308 -3.13568 0.00000 -0.00001 -0.00001 -0.00001 -3.13569 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000248 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-8.811294D-10 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 15:54:17 2016, MaxMem= 2147483648 cpu: 41.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.67D-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 -2.134869 -0.207069 0.952630 2 15 0 1.501395 -0.251725 -0.510012 3 6 0 -2.526507 -1.230308 -0.552103 4 6 0 -3.073939 -2.527217 -0.287711 5 6 0 -3.610702 -3.266398 -1.347123 6 1 0 -4.044433 -4.244101 -1.153837 7 6 0 -3.603434 -2.774421 -2.651440 8 6 0 -3.002033 -1.551070 -2.914809 9 1 0 -2.965878 -1.184652 -3.938417 10 6 0 -2.435321 -0.770298 -1.893694 11 6 0 -3.123515 -3.145213 1.118558 12 1 0 -2.276245 -2.747213 1.691786 13 6 0 -4.411726 -2.746574 1.870199 14 1 0 -4.441855 -1.668775 2.058436 15 1 0 -4.459875 -3.265541 2.837916 16 1 0 -5.295330 -3.029602 1.281492 17 6 0 -2.990298 -4.682417 1.127841 18 1 0 -3.900859 -5.167919 0.752122 19 1 0 -2.841507 -5.023307 2.160807 20 1 0 -2.144807 -5.028325 0.522029 21 6 0 -1.732482 0.515614 -2.324896 22 1 0 -1.217618 0.933147 -1.452894 23 6 0 -0.673366 0.224464 -3.411449 24 1 0 0.081028 -0.483181 -3.051982 25 1 0 -0.171226 1.157943 -3.692059 26 1 0 -1.140545 -0.181743 -4.317602 27 6 0 -2.717982 1.569601 -2.869240 28 1 0 -3.239836 1.176373 -3.753150 29 1 0 -2.167245 2.469365 -3.172229 30 1 0 -3.462828 1.857230 -2.125480 31 6 0 -2.829999 1.495406 0.668763 32 6 0 -2.086475 2.686345 0.938180 33 6 0 -2.644732 3.931313 0.615251 34 1 0 -2.065901 4.834052 0.789404 35 6 0 -3.938689 4.038619 0.112224 36 6 0 -4.706368 2.887920 -0.026463 37 1 0 -5.738788 2.966234 -0.361849 38 6 0 -4.188633 1.616047 0.254655 39 6 0 -0.773334 2.668857 1.696314 40 1 0 -0.160685 1.833411 1.267218 41 6 0 0.111362 3.916763 1.579658 42 1 0 0.248095 4.222960 0.539628 43 1 0 1.097229 3.700583 2.005005 44 1 0 -0.329871 4.752335 2.140851 45 6 0 -1.033259 2.357488 3.186983 46 1 0 -1.605371 3.185714 3.626934 47 1 0 -0.084345 2.255684 3.729292 48 1 0 -1.612644 1.435559 3.316733 49 6 0 -5.168577 0.447543 0.162021 50 1 0 -4.636553 -0.481599 0.353969 51 6 0 -6.241842 0.581043 1.262518 52 1 0 -5.776975 0.640299 2.255308 53 1 0 -6.912548 -0.289018 1.241067 54 1 0 -6.845801 1.486351 1.113631 55 6 0 -5.817148 0.302971 -1.227198 56 1 0 -6.396228 1.197719 -1.493441 57 1 0 -6.501794 -0.555783 -1.226609 58 1 0 -5.056933 0.135822 -1.996350 59 6 0 2.742526 -1.637630 -0.387938 60 6 0 4.019234 -1.468130 -0.986775 61 6 0 4.991227 -2.464973 -0.814630 62 1 0 5.977456 -2.315642 -1.251486 63 6 0 4.716045 -3.634756 -0.115018 64 6 0 3.422153 -3.856079 0.359741 65 1 0 3.187634 -4.803213 0.838917 66 6 0 2.420247 -2.889411 0.210775 67 6 0 4.372715 -0.294244 -1.901492 68 1 0 3.489808 0.340143 -2.008502 69 6 0 5.512206 0.582082 -1.352233 70 1 0 5.238298 1.031870 -0.392911 71 1 0 5.739661 1.390593 -2.060520 72 1 0 6.425380 -0.013098 -1.212324 73 6 0 4.710444 -0.805313 -3.318738 74 1 0 5.617696 -1.423884 -3.311918 75 1 0 4.883717 0.046139 -3.991601 76 1 0 3.887603 -1.409735 -3.721797 77 6 0 0.978947 -3.261374 0.533172 78 1 0 0.476071 -2.362544 0.960856 79 6 0 0.243815 -3.598456 -0.779387 80 1 0 0.322376 -2.774514 -1.497580 81 1 0 -0.818269 -3.792124 -0.602736 82 1 0 0.701858 -4.491784 -1.226428 83 6 0 0.790496 -4.366684 1.580650 84 1 0 1.121249 -5.338387 1.190075 85 1 0 -0.272100 -4.456196 1.832856 86 1 0 1.355645 -4.148939 2.495600 87 6 0 2.478518 1.242039 0.118704 88 6 0 2.422851 2.418593 -0.685999 89 6 0 3.069344 3.584915 -0.260349 90 1 0 3.016201 4.474482 -0.885429 91 6 0 3.782775 3.621876 0.932987 92 6 0 3.861178 2.471555 1.710629 93 1 0 4.439261 2.489122 2.632415 94 6 0 3.228562 1.275242 1.334719 95 6 0 1.724010 2.470420 -2.042081 96 1 0 1.396632 1.455275 -2.281643 97 6 0 0.470763 3.363174 -2.009073 98 1 0 -0.263056 2.999078 -1.281046 99 1 0 -0.009544 3.378020 -2.996410 100 1 0 0.735587 4.396639 -1.744810 101 6 0 2.682664 2.915842 -3.164775 102 1 0 2.999710 3.959180 -3.032694 103 1 0 2.177697 2.837351 -4.137411 104 1 0 3.580875 2.286506 -3.186537 105 6 0 3.462068 0.080372 2.261178 106 1 0 2.877105 -0.769370 1.905267 107 6 0 4.941736 -0.358978 2.236619 108 1 0 5.254199 -0.634040 1.225839 109 1 0 5.079868 -1.230817 2.890158 110 1 0 5.590816 0.450024 2.599321 111 6 0 3.028455 0.372511 3.712753 112 1 0 3.644628 1.163582 4.160849 113 1 0 3.147416 -0.533376 4.322700 114 1 0 1.977016 0.681487 3.757715 115 32 0 0.190599 -0.267144 1.567923 116 1 0 4.281126 4.536486 1.251035 117 1 0 -4.045730 -3.355592 -3.459251 118 1 0 -4.354830 5.015043 -0.129872 119 1 0 5.488175 -4.389305 0.025917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760139 0.0494036 0.0413578 Leave Link 202 at Fri Feb 5 15:54:17 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.2041078464 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431510383 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8609568081 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 15:54:18 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5798700957 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 16:00:37 2016, MaxMem= 2147483648 cpu: 3020.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 16:00:37 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000009 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 Fri Feb 5 16:00:46 2016, MaxMem= 2147483648 cpu: 71.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911414061 DIIS: error= 1.12D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911414061 IErMin= 1 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-09 BMatP= 6.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=7.52D-06 OVMax= 2.90D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 9.77D-08 CP: 1.00D+00 E= -4630.00911415054 Delta-E= -0.000000009930 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911415054 IErMin= 2 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 6.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01 0.981D+00 Coeff: 0.191D-01 0.981D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=4.49D-06 DE=-9.93D-09 OVMax= 2.10D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 9.64D-01 E= -4630.00911414995 Delta-E= 0.000000000584 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911415054 IErMin= 2 ErrMin= 1.68D-07 ErrMax= 5.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-10 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.740D+00 0.261D+00 Coeff: -0.132D-02 0.740D+00 0.261D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.85D-06 DE= 5.84D-10 OVMax= 1.65D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.39D-09 CP: 1.00D+00 9.90D-01 2.73D-01 E= -4630.00911415104 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 9.45D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.00911415104 IErMin= 4 ErrMin= 9.45D-08 ErrMax= 9.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.433D+00 0.178D+00 0.391D+00 Coeff: -0.185D-02 0.433D+00 0.178D+00 0.391D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=7.98D-07 DE=-1.09D-09 OVMax= 1.86D-06 SCF Done: E(RB97D) = -4630.00911415 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0026 KE= 4.617922599868D+03 PE=-2.974635432993D+04 EE= 1.109156165911D+04 Leave Link 502 at Fri Feb 5 16:07:07 2016, MaxMem= 2147483648 cpu: 3026.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 16:07:10 2016, MaxMem= 2147483648 cpu: 15.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 16:07:10 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 16:09:46 2016, MaxMem= 2147483648 cpu: 1245.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.86198313D-02 1.23249093D-01 3.66791660D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001277 -0.000000031 -0.000000538 2 15 0.000000259 -0.000000113 -0.000000614 3 6 -0.000000847 -0.000000020 0.000000449 4 6 -0.000000668 -0.000000374 -0.000000347 5 6 -0.000000251 0.000000211 -0.000000581 6 1 -0.000000040 -0.000000086 -0.000000167 7 6 -0.000000125 -0.000000533 0.000000244 8 6 -0.000000458 -0.000000521 -0.000000543 9 1 -0.000000391 -0.000000704 -0.000000275 10 6 -0.000000020 -0.000000053 0.000000171 11 6 0.000001014 0.000000464 -0.000000060 12 1 0.000000147 0.000000357 0.000000032 13 6 0.000000089 -0.000000076 0.000000554 14 1 0.000000167 0.000000336 -0.000000191 15 1 0.000000231 0.000000048 0.000000027 16 1 0.000000004 -0.000000211 -0.000000298 17 6 -0.000000465 -0.000000406 0.000001129 18 1 0.000000078 0.000000008 0.000000127 19 1 -0.000000008 0.000000240 0.000000165 20 1 0.000000037 -0.000000098 0.000000369 21 6 0.000000070 0.000000093 -0.000000928 22 1 -0.000000345 -0.000000139 0.000000628 23 6 -0.000000061 -0.000000270 0.000000722 24 1 -0.000000578 -0.000000361 -0.000000016 25 1 -0.000000203 -0.000000341 -0.000000089 26 1 -0.000000375 -0.000000483 -0.000000440 27 6 -0.000000183 -0.000000540 -0.000000367 28 1 -0.000000127 -0.000000610 -0.000000548 29 1 -0.000000343 -0.000000238 -0.000000450 30 1 0.000000346 -0.000000085 -0.000000093 31 6 -0.000000248 -0.000000604 -0.000000377 32 6 0.000000215 -0.000000289 -0.000000289 33 6 -0.000000025 0.000000959 -0.000000553 34 1 0.000000250 0.000000146 -0.000000613 35 6 -0.000000012 -0.000000059 -0.000000617 36 6 0.000000114 -0.000000698 -0.000001169 37 1 0.000000567 -0.000000270 -0.000000951 38 6 0.000000775 -0.000000453 -0.000001249 39 6 -0.000000756 -0.000000912 -0.000000607 40 1 0.000000573 0.000000170 -0.000000031 41 6 -0.000000011 0.000000518 0.000000117 42 1 0.000000056 0.000000095 -0.000000499 43 1 0.000000290 0.000000249 -0.000000521 44 1 0.000000560 0.000000420 -0.000000735 45 6 0.000000775 0.000000686 -0.000000198 46 1 0.000000399 0.000000494 -0.000000560 47 1 0.000000215 0.000000380 -0.000000326 48 1 0.000000432 -0.000000042 -0.000000482 49 6 0.000000453 0.000000492 -0.000000477 50 1 -0.000000482 -0.000000286 -0.000000235 51 6 0.000000258 -0.000000166 -0.000000621 52 1 0.000000222 0.000000072 -0.000000411 53 1 0.000000430 -0.000000169 -0.000000460 54 1 0.000000229 -0.000000085 -0.000000807 55 6 -0.000000359 -0.000000136 -0.000000717 56 1 -0.000000042 0.000000441 -0.000000656 57 1 -0.000000267 -0.000000394 -0.000000215 58 1 -0.000000070 -0.000000233 -0.000000328 59 6 -0.000000695 0.000000006 -0.000000048 60 6 0.000001594 -0.000000164 0.000000627 61 6 -0.000000756 -0.000000387 0.000000671 62 1 -0.000000252 0.000000261 0.000000966 63 6 -0.000001215 0.000000271 0.000000532 64 6 0.000001503 0.000000205 0.000001593 65 1 -0.000000377 -0.000000182 0.000000882 66 6 -0.000000261 0.000000784 -0.000000843 67 6 -0.000000633 0.000000338 0.000000250 68 1 0.000000128 0.000000213 0.000000374 69 6 -0.000000177 0.000000240 0.000000333 70 1 0.000000070 0.000000066 0.000000904 71 1 -0.000000250 0.000000007 0.000000243 72 1 -0.000000091 0.000000134 0.000000671 73 6 -0.000000290 -0.000000332 0.000000238 74 1 -0.000000307 -0.000000121 0.000000506 75 1 -0.000000267 -0.000000111 0.000000542 76 1 -0.000000294 -0.000000468 0.000000421 77 6 -0.000000529 0.000000599 0.000000573 78 1 0.000000026 0.000000920 0.000000449 79 6 -0.000000493 -0.000000056 -0.000000176 80 1 -0.000000082 -0.000000188 0.000000568 81 1 0.000000145 -0.000000124 0.000000392 82 1 -0.000000208 -0.000000302 0.000000594 83 6 0.000000393 0.000000526 0.000000522 84 1 0.000000006 -0.000000235 0.000000669 85 1 0.000000446 0.000000159 0.000000460 86 1 -0.000000037 0.000000128 0.000000922 87 6 -0.000000839 0.000000576 0.000000571 88 6 0.000000079 -0.000000646 -0.000000072 89 6 0.000000384 -0.000000197 -0.000000506 90 1 0.000000096 0.000000362 -0.000000451 91 6 -0.000000097 0.000000424 0.000000379 92 6 -0.000000115 0.000000391 -0.000000278 93 1 0.000000049 0.000000544 0.000000177 94 6 0.000001625 -0.000000002 -0.000000030 95 6 0.000000522 -0.000001060 0.000000247 96 1 -0.000000193 -0.000000233 0.000000151 97 6 -0.000000087 -0.000000437 -0.000000469 98 1 -0.000000110 -0.000000242 0.000000106 99 1 -0.000000079 -0.000000145 -0.000000737 100 1 -0.000000001 0.000000224 -0.000000445 101 6 -0.000000541 -0.000000100 -0.000000436 102 1 -0.000000192 -0.000000126 0.000000037 103 1 -0.000000158 -0.000000436 -0.000000084 104 1 -0.000000198 -0.000000271 0.000000305 105 6 -0.000000325 0.000000761 0.000000468 106 1 0.000000077 0.000000320 0.000000722 107 6 0.000000292 -0.000000002 0.000000410 108 1 -0.000000174 0.000000343 0.000000220 109 1 0.000000081 0.000000377 0.000000708 110 1 0.000000340 0.000000543 0.000000499 111 6 0.000000422 0.000000018 0.000000464 112 1 0.000000572 0.000000440 0.000000505 113 1 0.000000346 0.000000455 0.000000376 114 1 0.000000447 0.000000580 -0.000000008 115 32 0.000000674 -0.000000273 0.000000015 116 1 0.000000122 0.000000541 -0.000000089 117 1 -0.000000351 -0.000000489 -0.000000110 118 1 0.000000121 0.000000027 -0.000001027 119 1 -0.000000102 -0.000000240 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000468 Leave Link 716 at Fri Feb 5 16:09:46 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000003412 RMS 0.000000458 Search for a local minimum. Step number 40 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45758D-06 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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -2.82D-09 DEPred=-8.81D-10 R= 3.20D+00 Trust test= 3.20D+00 RLast= 3.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00199 0.00227 0.00228 0.00231 0.00231 Eigenvalues --- 0.00232 0.00233 0.00234 0.00234 0.00237 Eigenvalues --- 0.00239 0.00244 0.00260 0.00269 0.00287 Eigenvalues --- 0.00319 0.00364 0.00482 0.00643 0.00708 Eigenvalues --- 0.00740 0.00922 0.01013 0.01091 0.01228 Eigenvalues --- 0.01243 0.01309 0.01328 0.01376 0.01420 Eigenvalues --- 0.01496 0.01532 0.01590 0.01813 0.01964 Eigenvalues --- 0.02027 0.02074 0.02090 0.02117 0.02120 Eigenvalues --- 0.02132 0.02134 0.02152 0.02159 0.02167 Eigenvalues --- 0.02172 0.02177 0.02184 0.02193 0.02206 Eigenvalues --- 0.02208 0.02214 0.02244 0.02268 0.02528 Eigenvalues --- 0.02697 0.02783 0.02910 0.03504 0.03564 Eigenvalues --- 0.03643 0.03701 0.03830 0.03846 0.03999 Eigenvalues --- 0.04047 0.04333 0.04498 0.04628 0.04702 Eigenvalues --- 0.04823 0.04892 0.04926 0.04953 0.04988 Eigenvalues --- 0.05016 0.05069 0.05116 0.05260 0.05344 Eigenvalues --- 0.05368 0.05372 0.05384 0.05388 0.05398 Eigenvalues --- 0.05406 0.05417 0.05427 0.05439 0.05443 Eigenvalues --- 0.05449 0.05455 0.05467 0.05484 0.05527 Eigenvalues --- 0.05538 0.05550 0.05558 0.05564 0.05575 Eigenvalues --- 0.05591 0.05598 0.05603 0.05605 0.05613 Eigenvalues --- 0.05618 0.05626 0.05639 0.05653 0.05671 Eigenvalues --- 0.05684 0.05697 0.05714 0.05789 0.05810 Eigenvalues --- 0.05990 0.06016 0.06992 0.07401 0.07814 Eigenvalues --- 0.08972 0.09854 0.10583 0.12186 0.13749 Eigenvalues --- 0.13989 0.14943 0.15162 0.15745 0.15857 Eigenvalues --- 0.15882 0.15950 0.15985 0.15987 0.15992 Eigenvalues --- 0.15996 0.15997 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 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16006 0.16009 0.16012 0.16015 Eigenvalues --- 0.16021 0.16024 0.16031 0.16040 0.16057 Eigenvalues --- 0.16061 0.16093 0.16130 0.16146 0.16158 Eigenvalues --- 0.16194 0.16207 0.16258 0.16279 0.16346 Eigenvalues --- 0.16481 0.16742 0.16931 0.17331 0.17525 Eigenvalues --- 0.17656 0.17986 0.18167 0.18357 0.18494 Eigenvalues --- 0.18767 0.19063 0.19459 0.19826 0.20200 Eigenvalues --- 0.20311 0.20853 0.21367 0.21776 0.21954 Eigenvalues --- 0.22112 0.22123 0.22236 0.22330 0.23059 Eigenvalues --- 0.23302 0.23429 0.23569 0.23845 0.24201 Eigenvalues --- 0.24581 0.24632 0.24706 0.24891 0.25175 Eigenvalues --- 0.26105 0.26148 0.27859 0.28128 0.28170 Eigenvalues --- 0.28186 0.28209 0.28272 0.28292 0.28321 Eigenvalues --- 0.28331 0.28391 0.28422 0.28503 0.28530 Eigenvalues --- 0.28628 0.28819 0.28892 0.29024 0.29253 Eigenvalues --- 0.29414 0.29677 0.29969 0.30282 0.30572 Eigenvalues --- 0.30883 0.31089 0.31691 0.31826 0.32825 Eigenvalues --- 0.33301 0.33619 0.33691 0.33792 0.33813 Eigenvalues --- 0.33826 0.33828 0.33840 0.33847 0.33856 Eigenvalues --- 0.33861 0.33869 0.33873 0.33874 0.33877 Eigenvalues --- 0.33883 0.33893 0.33900 0.33908 0.33919 Eigenvalues --- 0.33929 0.33942 0.33945 0.33968 0.33973 Eigenvalues --- 0.33977 0.33983 0.33986 0.34001 0.34007 Eigenvalues --- 0.34016 0.34038 0.34045 0.34061 0.34080 Eigenvalues --- 0.34103 0.34109 0.34140 0.34179 0.34204 Eigenvalues --- 0.34233 0.34248 0.34268 0.34331 0.34386 Eigenvalues --- 0.34427 0.34498 0.34576 0.34663 0.34726 Eigenvalues --- 0.34762 0.34906 0.34988 0.34991 0.35013 Eigenvalues --- 0.35024 0.35028 0.35033 0.35136 0.35148 Eigenvalues --- 0.35201 0.35216 0.35329 0.35401 0.35455 Eigenvalues --- 0.35541 0.35943 0.36714 0.37042 0.37856 Eigenvalues --- 0.39006 0.39385 0.40816 0.42308 0.42771 Eigenvalues --- 0.43024 0.43326 0.44005 0.44947 0.45126 Eigenvalues --- 0.45371 0.45438 0.45569 0.45636 0.45744 Eigenvalues --- 0.46118 0.46505 0.46806 0.47018 0.47117 Eigenvalues --- 0.47708 0.48599 0.51851 0.59981 0.67284 Eigenvalues --- 0.79111 0.85458 1.05983 1.15631 1.25202 Eigenvalues --- 2.86503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.05564219D-10. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.28D-08 SmlDif= 1.00D-05 RMS Error= 0.8814712814D-06 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.72112 0.19183 0.04258 0.02028 0.02419 Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.12D-04 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 3.51744 0.00000 0.00000 0.00000 0.00000 3.51744 R2 3.51621 0.00000 0.00000 0.00000 0.00000 3.51622 R3 4.54714 0.00000 0.00000 0.00001 0.00001 4.54714 R4 3.52323 0.00000 0.00000 0.00000 0.00000 3.52323 R5 3.57622 0.00000 0.00000 0.00000 0.00000 3.57622 R6 4.64282 0.00000 0.00000 0.00000 0.00000 4.64282 R7 2.70670 0.00000 0.00000 0.00000 0.00000 2.70670 R8 2.68567 0.00000 0.00000 0.00000 0.00000 2.68567 R9 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R10 2.90426 0.00000 0.00000 0.00000 0.00000 2.90426 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.63435 0.00000 0.00000 0.00000 0.00000 2.63435 R13 2.62368 0.00000 0.00000 0.00000 0.00000 2.62368 R14 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R16 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R17 2.88670 0.00000 0.00000 0.00000 0.00000 2.88670 R18 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R19 2.91739 0.00000 0.00000 0.00000 0.00000 2.91739 R20 2.91583 0.00000 0.00000 0.00000 0.00000 2.91583 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R24 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R25 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R26 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 R27 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R28 2.91967 0.00000 0.00000 0.00000 0.00000 2.91967 R29 2.91435 0.00000 0.00000 0.00000 0.00000 2.91435 R30 2.06930 0.00000 0.00000 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Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-2.533356D-10 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 16:09:52 2016, MaxMem= 2147483648 cpu: 44.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 5.99D-06 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 -2.134876 -0.207070 0.952631 2 15 0 1.501400 -0.251725 -0.510002 3 6 0 -2.526511 -1.230308 -0.552105 4 6 0 -3.073932 -2.527222 -0.287717 5 6 0 -3.610694 -3.266403 -1.347129 6 1 0 -4.044412 -4.244112 -1.153845 7 6 0 -3.603438 -2.774419 -2.651443 8 6 0 -3.002042 -1.551065 -2.914809 9 1 0 -2.965891 -1.184641 -3.938416 10 6 0 -2.435324 -0.770296 -1.893695 11 6 0 -3.123485 -3.145232 1.118545 12 1 0 -2.276199 -2.747250 1.691762 13 6 0 -4.411678 -2.746586 1.870214 14 1 0 -4.441789 -1.668788 2.058463 15 1 0 -4.459815 -3.265562 2.837926 16 1 0 -5.295297 -3.029594 1.281519 17 6 0 -2.990288 -4.682437 1.127802 18 1 0 -3.900857 -5.167922 0.752079 19 1 0 -2.841498 -5.023347 2.160762 20 1 0 -2.144804 -5.028345 0.521980 21 6 0 -1.732473 0.515608 -2.324898 22 1 0 -1.217606 0.933138 -1.452898 23 6 0 -0.673359 0.224444 -3.411451 24 1 0 0.081024 -0.483210 -3.051981 25 1 0 -0.171207 1.157917 -3.692062 26 1 0 -1.140545 -0.181759 -4.317602 27 6 0 -2.717963 1.569604 -2.869244 28 1 0 -3.239817 1.176383 -3.753156 29 1 0 -2.167219 2.469364 -3.172228 30 1 0 -3.462809 1.857236 -2.125485 31 6 0 -2.830015 1.495401 0.668762 32 6 0 -2.086501 2.686348 0.938171 33 6 0 -2.644769 3.931308 0.615236 34 1 0 -2.065946 4.834054 0.789383 35 6 0 -3.938729 4.038602 0.112212 36 6 0 -4.706398 2.887896 -0.026465 37 1 0 -5.738818 2.966198 -0.361850 38 6 0 -4.188650 1.616029 0.254659 39 6 0 -0.773359 2.668877 1.696302 40 1 0 -0.160702 1.833435 1.267206 41 6 0 0.111328 3.916789 1.579635 42 1 0 0.248048 4.222986 0.539604 43 1 0 1.097201 3.700613 2.004973 44 1 0 -0.329901 4.752357 2.140835 45 6 0 -1.033272 2.357512 3.186973 46 1 0 -1.605385 3.185736 3.626926 47 1 0 -0.084355 2.255714 3.729277 48 1 0 -1.612652 1.435580 3.316731 49 6 0 -5.168583 0.447514 0.162034 50 1 0 -4.636554 -0.481620 0.354001 51 6 0 -6.241855 0.581024 1.262521 52 1 0 -5.776994 0.640298 2.255313 53 1 0 -6.912553 -0.289043 1.241080 54 1 0 -6.845820 1.486325 1.113618 55 6 0 -5.817142 0.302911 -1.227187 56 1 0 -6.396238 1.197643 -1.493447 57 1 0 -6.501772 -0.555856 -1.226593 58 1 0 -5.056919 0.135765 -1.996332 59 6 0 2.742535 -1.637627 -0.387920 60 6 0 4.019240 -1.468126 -0.986766 61 6 0 4.991236 -2.464965 -0.814622 62 1 0 5.977460 -2.315636 -1.251491 63 6 0 4.716064 -3.634745 -0.115004 64 6 0 3.422176 -3.856071 0.359763 65 1 0 3.187660 -4.803204 0.838943 66 6 0 2.420265 -2.889407 0.210801 67 6 0 4.372711 -0.294251 -1.901499 68 1 0 3.489801 0.340131 -2.008514 69 6 0 5.512202 0.582084 -1.352257 70 1 0 5.238300 1.031879 -0.392938 71 1 0 5.739647 1.390591 -2.060552 72 1 0 6.425380 -0.013090 -1.212353 73 6 0 4.710436 -0.805337 -3.318739 74 1 0 5.617685 -1.423915 -3.311911 75 1 0 4.883716 0.046104 -3.991613 76 1 0 3.887592 -1.409759 -3.721791 77 6 0 0.978968 -3.261382 0.533197 78 1 0 0.476088 -2.362565 0.960901 79 6 0 0.243834 -3.598449 -0.779364 80 1 0 0.322390 -2.774497 -1.497547 81 1 0 -0.818248 -3.792125 -0.602713 82 1 0 0.701880 -4.491768 -1.226420 83 6 0 0.790534 -4.366712 1.580655 84 1 0 1.121304 -5.338403 1.190063 85 1 0 -0.272061 -4.456245 1.832858 86 1 0 1.355678 -4.148974 2.495609 87 6 0 2.478518 1.242046 0.118701 88 6 0 2.422852 2.418599 -0.686005 89 6 0 3.069339 3.584923 -0.260351 90 1 0 3.016198 4.474489 -0.885433 91 6 0 3.782760 3.621890 0.932989 92 6 0 3.861165 2.471571 1.710633 93 1 0 4.439240 2.489142 2.632423 94 6 0 3.228560 1.275254 1.334719 95 6 0 1.724022 2.470424 -2.042093 96 1 0 1.396651 1.455279 -2.281660 97 6 0 0.470769 3.363171 -2.009089 98 1 0 -0.263053 2.999068 -1.281070 99 1 0 -0.009532 3.378017 -2.996429 100 1 0 0.735587 4.396635 -1.744820 101 6 0 2.682678 2.915852 -3.164782 102 1 0 2.999717 3.959192 -3.032702 103 1 0 2.177714 2.837359 -4.137421 104 1 0 3.580891 2.286521 -3.186542 105 6 0 3.462061 0.080389 2.261183 106 1 0 2.877097 -0.769354 1.905278 107 6 0 4.941728 -0.358963 2.236628 108 1 0 5.254189 -0.634035 1.225850 109 1 0 5.079858 -1.230798 2.890173 110 1 0 5.590810 0.450040 2.599323 111 6 0 3.028451 0.372541 3.712757 112 1 0 3.644625 1.163618 4.160842 113 1 0 3.147415 -0.533339 4.322713 114 1 0 1.977012 0.681515 3.757719 115 32 0 0.190595 -0.267123 1.567927 116 1 0 4.281104 4.536503 1.251040 117 1 0 -4.045735 -3.355588 -3.459255 118 1 0 -4.354880 5.015021 -0.129886 119 1 0 5.488198 -4.389290 0.025928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760137 0.0494035 0.0413577 Leave Link 202 at Fri Feb 5 16:09:52 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1975169040 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431502398 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8543666642 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 16:09:53 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5798747779 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 16:25:43 2016, MaxMem= 2147483648 cpu: 7575.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 16:25:43 2016, MaxMem= 2147483648 cpu: 4.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -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 Fri Feb 5 16:25:53 2016, MaxMem= 2147483648 cpu: 74.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911414742 DIIS: error= 4.75D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911414742 IErMin= 1 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=3.30D-06 OVMax= 9.96D-06 Cycle 2 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 E= -4630.00911414953 Delta-E= -0.000000002115 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911414953 IErMin= 2 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-01 0.962D+00 Coeff: 0.383D-01 0.962D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.12D-06 DE=-2.12D-09 OVMax= 8.55D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 9.48D-01 E= -4630.00911414956 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.00911414956 IErMin= 2 ErrMin= 1.33D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 4.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.737D+00 0.263D+00 Coeff: -0.287D-03 0.737D+00 0.263D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.84D-06 DE=-2.55D-11 OVMax= 7.84D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 4.22D-09 CP: 1.00D+00 9.77D-01 2.40D-01 E= -4630.00911414939 Delta-E= 0.000000000169 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4630.00911414956 IErMin= 4 ErrMin= 4.68D-08 ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.463D+00 0.187D+00 0.353D+00 Coeff: -0.191D-02 0.463D+00 0.187D+00 0.353D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=3.97D-07 DE= 1.69D-10 OVMax= 1.71D-06 SCF Done: E(RB97D) = -4630.00911415 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0026 KE= 4.617922619905D+03 PE=-2.974634114218D+04 EE= 1.109155504146D+04 Leave Link 502 at Fri Feb 5 16:33:12 2016, MaxMem= 2147483648 cpu: 3483.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 16:33:14 2016, MaxMem= 2147483648 cpu: 15.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 16:33:14 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 16:35:50 2016, MaxMem= 2147483648 cpu: 1246.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.86188093D-02 1.23259506D-01 3.66830635D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000318 -0.000000234 0.000000004 2 15 0.000000022 0.000000149 0.000000502 3 6 0.000000108 0.000000334 0.000000085 4 6 0.000000190 -0.000000027 0.000000284 5 6 -0.000000428 -0.000000255 0.000000165 6 1 -0.000000081 -0.000000645 0.000000489 7 6 -0.000000217 -0.000000347 -0.000000090 8 6 -0.000000420 -0.000000120 -0.000000203 9 1 -0.000000422 -0.000000520 -0.000000194 10 6 -0.000000247 -0.000000141 0.000000077 11 6 -0.000000082 0.000000235 -0.000000116 12 1 0.000000164 0.000000279 0.000000121 13 6 -0.000000073 0.000000252 -0.000000085 14 1 0.000000142 0.000000253 -0.000000261 15 1 0.000000126 0.000000118 -0.000000034 16 1 0.000000034 -0.000000034 -0.000000232 17 6 0.000000040 -0.000000185 0.000000073 18 1 0.000000069 -0.000000018 -0.000000203 19 1 0.000000086 0.000000158 0.000000262 20 1 -0.000000143 -0.000000017 0.000000278 21 6 -0.000000279 -0.000000406 -0.000000457 22 1 -0.000000047 -0.000000231 -0.000000090 23 6 -0.000000130 -0.000000314 0.000000265 24 1 -0.000000391 -0.000000330 -0.000000022 25 1 -0.000000404 -0.000000271 -0.000000114 26 1 -0.000000293 -0.000000521 -0.000000182 27 6 -0.000000070 -0.000000452 -0.000000339 28 1 -0.000000310 -0.000000475 -0.000000420 29 1 -0.000000251 -0.000000390 -0.000000413 30 1 -0.000000107 -0.000000239 -0.000000552 31 6 0.000000068 -0.000000210 -0.000000844 32 6 0.000000186 -0.000000101 -0.000000337 33 6 0.000000072 0.000000099 -0.000000611 34 1 0.000000241 0.000000115 -0.000000658 35 6 0.000000117 -0.000000117 -0.000000714 36 6 -0.000000028 -0.000000471 -0.000000632 37 1 0.000000122 -0.000000183 -0.000000853 38 6 0.000000168 0.000000179 -0.000000569 39 6 0.000000760 0.000000567 -0.000000058 40 1 -0.000000038 0.000000005 -0.000000403 41 6 0.000000018 0.000000267 -0.000000233 42 1 0.000000185 0.000000095 -0.000000463 43 1 0.000000286 0.000000233 -0.000000353 44 1 0.000000362 0.000000251 -0.000000590 45 6 0.000000422 0.000000329 -0.000000300 46 1 0.000000341 0.000000365 -0.000000585 47 1 0.000000335 0.000000397 -0.000000238 48 1 0.000000385 0.000000245 -0.000000359 49 6 -0.000000116 0.000000053 -0.000000439 50 1 -0.000000186 -0.000000323 -0.000000322 51 6 0.000000124 -0.000000038 -0.000000585 52 1 0.000000221 0.000000081 -0.000000588 53 1 0.000000183 -0.000000070 -0.000000536 54 1 0.000000166 -0.000000004 -0.000000791 55 6 -0.000000180 -0.000000170 -0.000000512 56 1 -0.000000037 -0.000000253 -0.000000772 57 1 -0.000000130 -0.000000334 -0.000000440 58 1 -0.000000137 -0.000000330 -0.000000375 59 6 0.000000044 -0.000000355 0.000000347 60 6 0.000000112 -0.000000074 0.000000581 61 6 -0.000000222 -0.000000094 0.000000774 62 1 -0.000000188 0.000000144 0.000000735 63 6 -0.000000403 0.000000289 0.000000671 64 6 0.000000581 -0.000000019 0.000000873 65 1 0.000000194 0.000000065 0.000000905 66 6 0.000000096 0.000000599 0.000000597 67 6 -0.000000402 -0.000000013 0.000000309 68 1 -0.000000058 -0.000000005 0.000000187 69 6 -0.000000117 0.000000084 0.000000392 70 1 -0.000000011 0.000000053 0.000000455 71 1 -0.000000166 0.000000007 0.000000309 72 1 -0.000000139 0.000000055 0.000000566 73 6 -0.000000245 -0.000000216 0.000000545 74 1 -0.000000368 -0.000000216 0.000000629 75 1 -0.000000336 -0.000000205 0.000000435 76 1 -0.000000343 -0.000000336 0.000000464 77 6 -0.000000756 -0.000000522 0.000000015 78 1 0.000000114 0.000000342 0.000000456 79 6 -0.000000143 0.000000002 0.000000460 80 1 -0.000000243 -0.000000068 0.000000336 81 1 0.000000092 -0.000000222 0.000000341 82 1 -0.000000269 -0.000000211 0.000000564 83 6 -0.000000105 0.000000526 0.000000521 84 1 -0.000000260 -0.000000002 0.000000539 85 1 0.000000038 0.000000346 0.000000290 86 1 0.000000048 0.000000244 0.000000696 87 6 -0.000000024 -0.000000046 0.000000164 88 6 0.000000433 -0.000000020 -0.000000121 89 6 0.000000014 0.000000218 -0.000000123 90 1 -0.000000001 0.000000094 -0.000000189 91 6 0.000000214 0.000000368 -0.000000030 92 6 0.000000208 0.000000333 0.000000183 93 1 0.000000252 0.000000395 0.000000261 94 6 0.000000178 0.000000080 0.000000049 95 6 -0.000000120 0.000000057 -0.000000375 96 1 -0.000000153 -0.000000157 -0.000000092 97 6 -0.000000107 -0.000000498 -0.000000376 98 1 -0.000000103 -0.000000086 -0.000000253 99 1 -0.000000078 -0.000000325 -0.000000429 100 1 -0.000000074 -0.000000002 -0.000000341 101 6 -0.000000169 -0.000000188 -0.000000323 102 1 -0.000000129 -0.000000203 -0.000000178 103 1 -0.000000271 -0.000000338 -0.000000113 104 1 -0.000000201 -0.000000311 0.000000207 105 6 0.000000038 0.000000464 0.000000457 106 1 0.000000150 0.000000229 0.000000449 107 6 0.000000360 0.000000381 0.000000515 108 1 0.000000013 0.000000304 0.000000410 109 1 0.000000210 0.000000378 0.000000645 110 1 0.000000262 0.000000504 0.000000479 111 6 0.000000272 0.000000314 0.000000156 112 1 0.000000355 0.000000648 0.000000276 113 1 0.000000389 0.000000506 0.000000409 114 1 0.000000492 0.000000469 0.000000030 115 32 0.000000257 0.000000148 -0.000000013 116 1 0.000000225 0.000000274 -0.000000100 117 1 -0.000000374 -0.000000551 -0.000000095 118 1 0.000000160 -0.000000018 -0.000000941 119 1 -0.000000033 0.000000097 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000973 RMS 0.000000336 Leave Link 716 at Fri Feb 5 16:35:50 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000001402 RMS 0.000000199 Search for a local minimum. Step number 41 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19938D-06 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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 1.66D-09 DEPred=-2.53D-10 R=-6.54D+00 Trust test=-6.54D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 1 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00200 0.00223 0.00229 0.00230 0.00231 Eigenvalues --- 0.00231 0.00233 0.00234 0.00236 0.00239 Eigenvalues --- 0.00242 0.00248 0.00263 0.00270 0.00288 Eigenvalues --- 0.00323 0.00357 0.00479 0.00647 0.00717 Eigenvalues --- 0.00738 0.00927 0.01031 0.01092 0.01218 Eigenvalues --- 0.01243 0.01311 0.01326 0.01372 0.01418 Eigenvalues --- 0.01480 0.01534 0.01615 0.01813 0.01969 Eigenvalues --- 0.02024 0.02066 0.02090 0.02116 0.02118 Eigenvalues --- 0.02130 0.02136 0.02150 0.02160 0.02167 Eigenvalues --- 0.02171 0.02176 0.02186 0.02191 0.02207 Eigenvalues --- 0.02209 0.02220 0.02259 0.02282 0.02528 Eigenvalues --- 0.02707 0.02777 0.02911 0.03500 0.03562 Eigenvalues --- 0.03632 0.03736 0.03807 0.03889 0.04007 Eigenvalues --- 0.04026 0.04336 0.04486 0.04598 0.04690 Eigenvalues --- 0.04812 0.04895 0.04917 0.04954 0.04982 Eigenvalues --- 0.05016 0.05094 0.05108 0.05245 0.05346 Eigenvalues --- 0.05368 0.05371 0.05385 0.05388 0.05396 Eigenvalues --- 0.05405 0.05418 0.05426 0.05438 0.05443 Eigenvalues --- 0.05450 0.05454 0.05467 0.05480 0.05525 Eigenvalues --- 0.05531 0.05549 0.05557 0.05560 0.05567 Eigenvalues --- 0.05591 0.05597 0.05603 0.05607 0.05612 Eigenvalues --- 0.05621 0.05624 0.05638 0.05652 0.05670 Eigenvalues --- 0.05683 0.05696 0.05713 0.05761 0.05810 Eigenvalues --- 0.05981 0.06005 0.06941 0.07428 0.07810 Eigenvalues --- 0.09019 0.09790 0.10657 0.12067 0.13723 Eigenvalues --- 0.14202 0.14885 0.15147 0.15740 0.15827 Eigenvalues --- 0.15878 0.15894 0.15985 0.15988 0.15992 Eigenvalues --- 0.15996 0.15996 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 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16008 0.16011 0.16014 0.16018 Eigenvalues --- 0.16021 0.16028 0.16032 0.16035 0.16055 Eigenvalues --- 0.16085 0.16094 0.16137 0.16144 0.16163 Eigenvalues --- 0.16201 0.16247 0.16258 0.16287 0.16324 Eigenvalues --- 0.16480 0.16728 0.16882 0.17222 0.17470 Eigenvalues --- 0.17665 0.17974 0.18229 0.18392 0.18472 Eigenvalues --- 0.18767 0.19234 0.19480 0.19822 0.20061 Eigenvalues --- 0.20338 0.20843 0.21407 0.21747 0.21959 Eigenvalues --- 0.22098 0.22112 0.22213 0.22342 0.23093 Eigenvalues --- 0.23335 0.23525 0.23566 0.23844 0.24225 Eigenvalues --- 0.24585 0.24588 0.24715 0.24903 0.25179 Eigenvalues --- 0.26092 0.26131 0.27886 0.28134 0.28156 Eigenvalues --- 0.28174 0.28208 0.28266 0.28295 0.28309 Eigenvalues --- 0.28338 0.28402 0.28438 0.28516 0.28547 Eigenvalues --- 0.28623 0.28802 0.28868 0.29031 0.29372 Eigenvalues --- 0.29659 0.29731 0.29907 0.30324 0.30637 Eigenvalues --- 0.30866 0.31043 0.31621 0.31808 0.32860 Eigenvalues --- 0.33268 0.33632 0.33729 0.33791 0.33810 Eigenvalues --- 0.33819 0.33828 0.33844 0.33847 0.33858 Eigenvalues --- 0.33863 0.33865 0.33871 0.33874 0.33879 Eigenvalues --- 0.33887 0.33893 0.33900 0.33907 0.33917 Eigenvalues --- 0.33929 0.33942 0.33945 0.33960 0.33971 Eigenvalues --- 0.33978 0.33983 0.33990 0.33997 0.34004 Eigenvalues --- 0.34017 0.34030 0.34043 0.34059 0.34073 Eigenvalues --- 0.34102 0.34106 0.34126 0.34165 0.34184 Eigenvalues --- 0.34232 0.34244 0.34279 0.34326 0.34393 Eigenvalues --- 0.34426 0.34487 0.34598 0.34694 0.34724 Eigenvalues --- 0.34763 0.34899 0.34981 0.34991 0.35014 Eigenvalues --- 0.35019 0.35027 0.35054 0.35123 0.35152 Eigenvalues --- 0.35181 0.35214 0.35312 0.35330 0.35455 Eigenvalues --- 0.35584 0.35885 0.36817 0.37590 0.38084 Eigenvalues --- 0.39128 0.39498 0.40894 0.41735 0.42775 Eigenvalues --- 0.42954 0.43335 0.44150 0.45044 0.45189 Eigenvalues --- 0.45364 0.45405 0.45598 0.45671 0.45721 Eigenvalues --- 0.45951 0.46429 0.46839 0.47016 0.47116 Eigenvalues --- 0.47754 0.50041 0.53688 0.59413 0.67634 Eigenvalues --- 0.78977 0.84724 1.06387 1.15649 1.25414 Eigenvalues --- 2.83976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.62279563D-11. 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-0.72976 0.00000 0.00000 0.00000 0.00000 -0.72976 D196 1.28807 0.00000 0.00000 0.00000 0.00000 1.28807 D197 -2.78638 0.00000 0.00000 -0.00001 0.00000 -2.78638 D198 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 D199 -1.72034 0.00000 0.00000 0.00000 0.00000 -1.72034 D200 0.48840 0.00000 0.00000 0.00000 0.00000 0.48839 D201 -1.07256 0.00000 0.00000 0.00000 0.00000 -1.07256 D202 3.11592 0.00000 0.00000 0.00000 0.00000 3.11592 D203 1.03525 0.00000 0.00000 0.00000 0.00000 1.03525 D204 1.02067 0.00000 0.00000 0.00000 0.00000 1.02066 D205 -1.07403 0.00000 0.00000 0.00000 0.00000 -1.07404 D206 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D207 3.03974 0.00000 0.00000 0.00000 0.00000 3.03974 D208 0.94504 0.00000 0.00000 0.00000 0.00000 0.94504 D209 -1.13563 0.00000 0.00000 0.00000 0.00000 -1.13563 D210 -1.13421 0.00000 0.00000 0.00001 0.00001 -1.13420 D211 3.06182 0.00000 0.00000 0.00001 0.00001 3.06183 D212 0.96569 0.00000 0.00000 0.00001 0.00001 0.96570 D213 3.10099 0.00000 0.00000 0.00001 0.00001 3.10100 D214 1.01383 0.00000 0.00000 0.00001 0.00001 1.01384 D215 -1.08230 0.00000 0.00000 0.00001 0.00001 -1.08229 D216 1.06660 0.00000 0.00000 0.00001 0.00001 1.06661 D217 -1.02056 0.00000 0.00000 0.00001 0.00001 -1.02055 D218 -3.11669 0.00000 0.00000 0.00001 0.00001 -3.11668 D219 -0.95924 0.00000 0.00000 0.00001 0.00000 -0.95924 D220 -3.06012 0.00000 0.00000 0.00001 0.00001 -3.06012 D221 1.12266 0.00000 0.00000 0.00001 0.00000 1.12267 D222 1.07430 0.00000 0.00000 0.00001 0.00000 1.07430 D223 -1.02658 0.00000 0.00000 0.00001 0.00000 -1.02658 D224 -3.12698 0.00000 0.00000 0.00001 0.00000 -3.12698 D225 3.07112 0.00000 0.00000 0.00001 0.00000 3.07112 D226 0.97024 0.00000 0.00000 0.00001 0.00001 0.97024 D227 -1.13016 0.00000 0.00000 0.00001 0.00000 -1.13016 D228 -1.20521 0.00000 0.00000 0.00000 0.00000 -1.20522 D229 3.00771 0.00000 0.00000 0.00000 -0.00001 3.00770 D230 0.90483 0.00000 0.00000 0.00000 0.00000 0.90483 D231 2.99399 0.00000 0.00000 0.00000 0.00000 2.99398 D232 0.92373 0.00000 0.00000 0.00000 -0.00001 0.92372 D233 -1.17915 0.00000 0.00000 0.00000 0.00000 -1.17915 D234 0.98152 0.00000 0.00000 0.00000 -0.00001 0.98152 D235 -1.08874 0.00000 0.00000 0.00000 -0.00001 -1.08875 D236 3.09157 0.00000 0.00000 0.00000 -0.00001 3.09156 D237 3.09198 0.00000 0.00000 0.00000 0.00000 3.09199 D238 -0.08935 0.00000 0.00000 0.00000 0.00000 -0.08934 D239 -0.02729 0.00000 0.00000 0.00000 0.00000 -0.02729 D240 3.07457 0.00000 0.00000 0.00000 0.00000 3.07457 D241 -3.09375 0.00000 0.00000 0.00000 0.00000 -3.09375 D242 0.09672 0.00000 0.00000 0.00000 0.00000 0.09671 D243 0.02346 0.00000 0.00000 0.00000 0.00000 0.02346 D244 -3.06927 0.00000 0.00000 0.00000 0.00000 -3.06927 D245 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D246 0.01135 0.00000 0.00000 0.00000 0.00000 0.01135 D247 0.03862 0.00000 0.00000 0.00000 0.00000 0.03862 D248 -3.09293 0.00000 0.00000 0.00000 0.00000 -3.09293 D249 -0.09582 0.00000 0.00000 0.00000 0.00000 -0.09582 D250 1.95882 0.00000 0.00000 0.00000 0.00000 1.95882 D251 -2.14367 0.00000 0.00000 0.00000 0.00000 -2.14367 D252 3.00710 0.00000 0.00000 0.00000 0.00000 3.00711 D253 -1.22144 0.00000 0.00000 0.00000 0.00000 -1.22144 D254 0.95925 0.00000 0.00000 0.00000 0.00000 0.95925 D255 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D256 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D257 -3.12279 0.00000 0.00000 0.00000 0.00000 -3.12279 D258 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D259 3.11482 0.00000 0.00000 0.00000 0.00000 3.11482 D260 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D261 -0.01755 0.00000 0.00000 0.00000 0.00000 -0.01755 D262 3.13829 0.00000 0.00000 0.00000 0.00000 3.13828 D263 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D264 3.09353 0.00000 0.00000 0.00000 0.00000 3.09353 D265 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D266 -0.03391 0.00000 0.00000 0.00000 0.00000 -0.03391 D267 -0.10728 0.00000 0.00000 0.00000 0.00000 -0.10728 D268 1.94094 0.00000 0.00000 0.00000 0.00000 1.94094 D269 -2.19018 0.00000 0.00000 0.00000 0.00000 -2.19019 D270 3.08179 0.00000 0.00000 -0.00001 -0.00001 3.08179 D271 -1.15317 0.00000 0.00000 -0.00001 0.00000 -1.15318 D272 0.99889 0.00000 0.00000 -0.00001 -0.00001 0.99888 D273 -1.04673 0.00000 0.00000 0.00000 0.00000 -1.04673 D274 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D275 1.05966 0.00000 0.00000 0.00000 0.00000 1.05966 D276 1.00839 0.00000 0.00000 0.00000 0.00000 1.00839 D277 -1.08430 0.00000 0.00000 0.00000 0.00000 -1.08431 D278 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D279 3.04528 0.00000 0.00000 0.00000 0.00000 3.04528 D280 0.95259 0.00000 0.00000 0.00000 0.00000 0.95259 D281 -1.13151 0.00000 0.00000 0.00000 0.00000 -1.13151 D282 -1.16247 0.00000 0.00000 0.00000 0.00000 -1.16246 D283 3.03557 0.00000 0.00000 0.00000 0.00000 3.03557 D284 0.94201 0.00000 0.00000 0.00000 0.00000 0.94202 D285 3.06947 0.00000 0.00000 0.00000 0.00000 3.06947 D286 0.98432 0.00000 0.00000 0.00000 0.00000 0.98432 D287 -1.10924 0.00000 0.00000 0.00000 0.00000 -1.10924 D288 1.02958 0.00000 0.00000 0.00000 0.00000 1.02959 D289 -1.05557 0.00000 0.00000 0.00000 0.00000 -1.05556 D290 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D291 -1.02882 0.00000 0.00000 0.00000 0.00000 -1.02882 D292 -3.11901 0.00000 0.00000 0.00000 0.00000 -3.11902 D293 1.08096 0.00000 0.00000 0.00000 0.00000 1.08095 D294 1.04605 0.00000 0.00000 0.00000 0.00000 1.04605 D295 -1.04414 0.00000 0.00000 0.00000 0.00000 -1.04415 D296 -3.12736 0.00000 0.00000 0.00000 0.00000 -3.12736 D297 3.07747 0.00000 0.00000 0.00000 0.00000 3.07746 D298 0.98727 0.00000 0.00000 0.00000 0.00000 0.98727 D299 -1.09594 0.00000 0.00000 0.00000 0.00000 -1.09595 D300 -1.13093 0.00000 0.00000 0.00000 0.00000 -1.13093 D301 3.07163 0.00000 0.00000 0.00000 0.00000 3.07163 D302 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D303 3.05388 0.00000 0.00000 0.00000 0.00000 3.05388 D304 0.97326 0.00000 0.00000 0.00000 0.00000 0.97325 D305 -1.11527 0.00000 0.00000 0.00000 0.00000 -1.11528 D306 1.03347 0.00000 0.00000 0.00000 0.00000 1.03347 D307 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D308 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13569 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000077 0.000060 NO RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-4.571464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 5 16:35:56 2016, MaxMem= 2147483648 cpu: 39.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 7.03D-06 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 -2.134867 -0.207071 0.952625 2 15 0 1.501404 -0.251727 -0.510004 3 6 0 -2.526502 -1.230317 -0.552106 4 6 0 -3.073919 -2.527232 -0.287712 5 6 0 -3.610682 -3.266416 -1.347121 6 1 0 -4.044398 -4.244126 -1.153835 7 6 0 -3.603433 -2.774434 -2.651436 8 6 0 -3.002041 -1.551079 -2.914807 9 1 0 -2.965897 -1.184657 -3.938414 10 6 0 -2.435320 -0.770308 -1.893697 11 6 0 -3.123466 -3.145237 1.118554 12 1 0 -2.276182 -2.747245 1.691767 13 6 0 -4.411663 -2.746603 1.870222 14 1 0 -4.441784 -1.668806 2.058472 15 1 0 -4.459795 -3.265578 2.837935 16 1 0 -5.295279 -3.029619 1.281529 17 6 0 -2.990253 -4.682440 1.127822 18 1 0 -3.900825 -5.167938 0.752124 19 1 0 -2.841437 -5.023339 2.160782 20 1 0 -2.144779 -5.028347 0.521985 21 6 0 -1.732476 0.515599 -2.324904 22 1 0 -1.217608 0.933132 -1.452906 23 6 0 -0.673362 0.224440 -3.411458 24 1 0 0.081026 -0.483208 -3.051986 25 1 0 -0.171217 1.157915 -3.692073 26 1 0 -1.140546 -0.181770 -4.317607 27 6 0 -2.717972 1.569590 -2.869247 28 1 0 -3.239829 1.176365 -3.753156 29 1 0 -2.167232 2.469351 -3.172237 30 1 0 -3.462814 1.857222 -2.125485 31 6 0 -2.830027 1.495393 0.668762 32 6 0 -2.086522 2.686346 0.938171 33 6 0 -2.644801 3.931301 0.615235 34 1 0 -2.065984 4.834051 0.789380 35 6 0 -3.938760 4.038585 0.112211 36 6 0 -4.706420 2.887873 -0.026467 37 1 0 -5.738841 2.966167 -0.361851 38 6 0 -4.188663 1.616010 0.254658 39 6 0 -0.773380 2.668885 1.696301 40 1 0 -0.160717 1.833448 1.267205 41 6 0 0.111297 3.916804 1.579635 42 1 0 0.248014 4.223003 0.539604 43 1 0 1.097171 3.700637 2.004975 44 1 0 -0.329940 4.752369 2.140836 45 6 0 -1.033288 2.357516 3.186973 46 1 0 -1.605409 3.185733 3.626927 47 1 0 -0.084369 2.255727 3.729275 48 1 0 -1.612658 1.435579 3.316731 49 6 0 -5.168588 0.447488 0.162031 50 1 0 -4.636554 -0.481642 0.354001 51 6 0 -6.241864 0.580991 1.262515 52 1 0 -5.777006 0.640269 2.255308 53 1 0 -6.912555 -0.289081 1.241073 54 1 0 -6.845836 1.486287 1.113610 55 6 0 -5.817143 0.302880 -1.227192 56 1 0 -6.396245 1.197607 -1.493453 57 1 0 -6.501768 -0.555892 -1.226599 58 1 0 -5.056917 0.135739 -1.996335 59 6 0 2.742549 -1.637619 -0.387920 60 6 0 4.019251 -1.468110 -0.986772 61 6 0 4.991253 -2.464944 -0.814634 62 1 0 5.977474 -2.315612 -1.251508 63 6 0 4.716089 -3.634727 -0.115017 64 6 0 3.422205 -3.856060 0.359756 65 1 0 3.187697 -4.803194 0.838936 66 6 0 2.420288 -2.889401 0.210801 67 6 0 4.372711 -0.294231 -1.901502 68 1 0 3.489798 0.340146 -2.008514 69 6 0 5.512199 0.582109 -1.352262 70 1 0 5.238296 1.031903 -0.392942 71 1 0 5.739639 1.390617 -2.060557 72 1 0 6.425380 -0.013061 -1.212358 73 6 0 4.710437 -0.805313 -3.318744 74 1 0 5.617685 -1.423890 -3.311918 75 1 0 4.883716 0.046130 -3.991616 76 1 0 3.887593 -1.409734 -3.721797 77 6 0 0.978992 -3.261379 0.533203 78 1 0 0.476114 -2.362564 0.960911 79 6 0 0.243853 -3.598443 -0.779356 80 1 0 0.322409 -2.774490 -1.497538 81 1 0 -0.818229 -3.792115 -0.602702 82 1 0 0.701895 -4.491762 -1.226415 83 6 0 0.790564 -4.366713 1.580659 84 1 0 1.121328 -5.338402 1.190062 85 1 0 -0.272029 -4.456244 1.832872 86 1 0 1.355716 -4.148977 2.495609 87 6 0 2.478513 1.242049 0.118702 88 6 0 2.422837 2.418605 -0.685999 89 6 0 3.069317 3.584932 -0.260343 90 1 0 3.016168 4.474499 -0.885422 91 6 0 3.782742 3.621898 0.932995 92 6 0 3.861157 2.471577 1.710635 93 1 0 4.439234 2.489148 2.632423 94 6 0 3.228557 1.275258 1.334719 95 6 0 1.724001 2.470429 -2.042084 96 1 0 1.396636 1.455282 -2.281652 97 6 0 0.470743 3.363167 -2.009076 98 1 0 -0.263077 2.999057 -1.281058 99 1 0 -0.009559 3.378012 -2.996415 100 1 0 0.735553 4.396632 -1.744803 101 6 0 2.682651 2.915866 -3.164775 102 1 0 2.999687 3.959206 -3.032690 103 1 0 2.177684 2.837375 -4.137412 104 1 0 3.580868 2.286539 -3.186542 105 6 0 3.462064 0.080391 2.261179 106 1 0 2.877099 -0.769351 1.905275 107 6 0 4.941732 -0.358958 2.236616 108 1 0 5.254187 -0.634031 1.225837 109 1 0 5.079867 -1.230791 2.890161 110 1 0 5.590815 0.450047 2.599306 111 6 0 3.028462 0.372542 3.712755 112 1 0 3.644641 1.163616 4.160838 113 1 0 3.147428 -0.533339 4.322709 114 1 0 1.977024 0.681518 3.757724 115 32 0 0.190602 -0.267111 1.567925 116 1 0 4.281081 4.536513 1.251048 117 1 0 -4.045733 -3.355605 -3.459245 118 1 0 -4.354919 5.015000 -0.129888 119 1 0 5.488228 -4.389268 0.025910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760138 0.0494035 0.0413577 Leave Link 202 at Fri Feb 5 16:35:56 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9407.1964432287 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 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= -0.3431500447 Hartrees. Nuclear repulsion after empirical dispersion term = 9406.8532931841 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. 7208 Density fitting functions There are 7208 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Feb 5 16:35:56 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1623 RedAO= T EigKep= 3.86D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 NBasis= 1623 NBas6D= 1727 NTT= 1317876 NTT6D= 1492128 NDBShl= 1210 NDBF= 7208 NDBF6D= 8492 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= 8492 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7208 NBFD= 7208 NRank= 7129 NBFDU= 7129 S*AI*S= 14.5798755886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1502 1509 1512 1513 1513 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Feb 5 16:53:23 2016, MaxMem= 2147483648 cpu: 8347.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 5 16:53:24 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrscan190.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -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 Fri Feb 5 16:53:33 2016, MaxMem= 2147483648 cpu: 71.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 8993991 IEndB= 8993991 NGot= 2147483648 MDV= 2141490554 LenX= 2141490554 LenY= 2138506298 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4630.00911414826 DIIS: error= 1.79D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.00911414826 IErMin= 1 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.09D-06 OVMax= 1.12D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 E= -4630.00911415021 Delta-E= -0.000000001948 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.00911415021 IErMin= 2 ErrMin= 4.56D-08 ErrMax= 4.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-01 0.955D+00 Coeff: 0.454D-01 0.955D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.63D-06 DE=-1.95D-09 OVMax= 7.60D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 9.73D-09 CP: 1.00D+00 8.49D-01 E= -4630.00911414904 Delta-E= 0.000000001168 Rises=F Damp=F DIIS: error= 9.38D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4630.00911415021 IErMin= 2 ErrMin= 4.56D-08 ErrMax= 9.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03 0.685D+00 0.315D+00 Coeff: 0.321D-03 0.685D+00 0.315D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=1.47D-06 DE= 1.17D-09 OVMax= 5.31D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 2.16D-09 CP: 1.00D+00 9.45D-01 3.48D-01 E= -4630.00911414928 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4630.00911415021 IErMin= 4 ErrMin= 2.78D-08 ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.427D+00 0.221D+00 0.353D+00 Coeff: -0.163D-02 0.427D+00 0.221D+00 0.353D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.35D-09 MaxDP=1.96D-07 DE=-2.40D-10 OVMax= 6.72D-07 SCF Done: E(RB97D) = -4630.00911415 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0026 KE= 4.617922628709D+03 PE=-2.974633905128D+04 EE= 1.109155401523D+04 Leave Link 502 at Fri Feb 5 16:59:53 2016, MaxMem= 2147483648 cpu: 3020.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 16:59:55 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 5 16:59:55 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 Fri Feb 5 17:02:32 2016, MaxMem= 2147483648 cpu: 1246.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole = 4.86090025D-02 1.23268367D-01 3.66786096D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000061 0.000000006 -0.000000207 2 15 0.000000091 -0.000000071 0.000000380 3 6 0.000000093 -0.000000036 -0.000000144 4 6 -0.000000052 0.000000021 -0.000000138 5 6 -0.000000279 -0.000000245 0.000000012 6 1 -0.000000213 -0.000000060 -0.000000095 7 6 -0.000000241 -0.000000330 -0.000000020 8 6 -0.000000129 -0.000000350 -0.000000038 9 1 -0.000000304 -0.000000529 -0.000000132 10 6 -0.000000360 -0.000000452 0.000000049 11 6 0.000000042 -0.000000020 -0.000000006 12 1 -0.000000016 0.000000105 0.000000126 13 6 0.000000213 -0.000000013 -0.000000058 14 1 0.000000150 -0.000000051 -0.000000194 15 1 0.000000139 0.000000186 -0.000000073 16 1 0.000000085 0.000000005 -0.000000132 17 6 0.000000078 0.000000069 0.000000423 18 1 -0.000000128 -0.000000028 0.000000358 19 1 0.000000064 0.000000160 0.000000316 20 1 -0.000000041 0.000000023 0.000000277 21 6 -0.000000235 -0.000000380 -0.000000277 22 1 -0.000000081 -0.000000181 -0.000000248 23 6 -0.000000271 -0.000000238 -0.000000057 24 1 -0.000000292 -0.000000309 0.000000057 25 1 -0.000000331 -0.000000267 -0.000000191 26 1 -0.000000447 -0.000000408 -0.000000080 27 6 -0.000000169 -0.000000305 -0.000000358 28 1 -0.000000313 -0.000000485 -0.000000405 29 1 -0.000000198 -0.000000384 -0.000000428 30 1 -0.000000184 -0.000000280 -0.000000583 31 6 0.000000208 -0.000000093 -0.000000483 32 6 0.000000221 0.000000036 -0.000000411 33 6 0.000000261 0.000000052 -0.000000701 34 1 0.000000201 0.000000115 -0.000000690 35 6 0.000000175 -0.000000116 -0.000000777 36 6 0.000000009 -0.000000281 -0.000000662 37 1 0.000000035 -0.000000158 -0.000000811 38 6 0.000000109 0.000000004 -0.000000499 39 6 0.000000364 0.000000293 -0.000000237 40 1 0.000000049 0.000000063 -0.000000279 41 6 0.000000205 0.000000227 -0.000000375 42 1 0.000000183 0.000000092 -0.000000526 43 1 0.000000276 0.000000217 -0.000000271 44 1 0.000000329 0.000000233 -0.000000511 45 6 0.000000343 0.000000281 -0.000000301 46 1 0.000000413 0.000000381 -0.000000472 47 1 0.000000357 0.000000399 -0.000000205 48 1 0.000000350 0.000000303 -0.000000305 49 6 -0.000000070 -0.000000002 -0.000000421 50 1 0.000000182 0.000000056 -0.000000385 51 6 0.000000086 -0.000000073 -0.000000671 52 1 0.000000229 0.000000091 -0.000000603 53 1 0.000000098 -0.000000024 -0.000000570 54 1 0.000000138 -0.000000048 -0.000000759 55 6 -0.000000141 -0.000000317 -0.000000548 56 1 -0.000000069 -0.000000346 -0.000000709 57 1 -0.000000113 -0.000000276 -0.000000538 58 1 -0.000000085 -0.000000348 -0.000000392 59 6 0.000000023 0.000000101 0.000000420 60 6 -0.000000352 0.000000047 0.000000518 61 6 -0.000000156 -0.000000009 0.000000768 62 1 -0.000000173 0.000000080 0.000000684 63 6 -0.000000254 0.000000210 0.000000748 64 6 -0.000000146 -0.000000085 0.000000592 65 1 -0.000000008 0.000000220 0.000000799 66 6 0.000000189 0.000000261 0.000000830 67 6 -0.000000238 -0.000000070 0.000000446 68 1 -0.000000004 -0.000000003 0.000000290 69 6 -0.000000066 -0.000000021 0.000000372 70 1 0.000000032 0.000000123 0.000000393 71 1 -0.000000124 -0.000000030 0.000000354 72 1 -0.000000143 0.000000022 0.000000555 73 6 -0.000000273 -0.000000226 0.000000614 74 1 -0.000000368 -0.000000240 0.000000684 75 1 -0.000000355 -0.000000239 0.000000418 76 1 -0.000000333 -0.000000275 0.000000489 77 6 -0.000000114 -0.000000051 0.000000310 78 1 0.000000055 0.000000171 0.000000257 79 6 0.000000000 0.000000020 0.000000507 80 1 -0.000000302 -0.000000044 0.000000337 81 1 -0.000000123 -0.000000110 0.000000336 82 1 -0.000000265 -0.000000186 0.000000494 83 6 -0.000000008 0.000000294 0.000000549 84 1 -0.000000066 0.000000097 0.000000616 85 1 0.000000044 0.000000324 0.000000392 86 1 0.000000098 0.000000306 0.000000585 87 6 0.000000037 -0.000000016 0.000000091 88 6 0.000000118 -0.000000025 -0.000000212 89 6 0.000000059 0.000000172 0.000000038 90 1 0.000000019 0.000000014 -0.000000197 91 6 0.000000193 0.000000250 -0.000000079 92 6 0.000000157 0.000000370 0.000000169 93 1 0.000000321 0.000000378 0.000000208 94 6 0.000000079 0.000000163 0.000000175 95 6 -0.000000098 -0.000000066 -0.000000197 96 1 -0.000000208 -0.000000124 -0.000000014 97 6 -0.000000076 -0.000000317 -0.000000370 98 1 0.000000012 -0.000000127 -0.000000285 99 1 -0.000000095 -0.000000380 -0.000000374 100 1 -0.000000050 -0.000000098 -0.000000333 101 6 -0.000000216 -0.000000277 -0.000000103 102 1 -0.000000129 -0.000000212 -0.000000154 103 1 -0.000000257 -0.000000353 -0.000000121 104 1 -0.000000219 -0.000000259 0.000000095 105 6 0.000000207 0.000000330 0.000000360 106 1 0.000000266 0.000000167 0.000000225 107 6 0.000000258 0.000000464 0.000000536 108 1 0.000000083 0.000000241 0.000000414 109 1 0.000000261 0.000000434 0.000000586 110 1 0.000000214 0.000000471 0.000000459 111 6 0.000000281 0.000000506 0.000000140 112 1 0.000000346 0.000000627 0.000000210 113 1 0.000000392 0.000000516 0.000000375 114 1 0.000000428 0.000000447 0.000000084 115 32 0.000000035 0.000000217 -0.000000028 116 1 0.000000249 0.000000244 -0.000000086 117 1 -0.000000395 -0.000000487 -0.000000044 118 1 0.000000173 -0.000000045 -0.000000904 119 1 -0.000000091 0.000000180 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000956 RMS 0.000000310 Leave Link 716 at Fri Feb 5 17:02:32 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000000664 RMS 0.000000095 Search for a local minimum. Step number 42 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95152D-07 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 6 5 8 7 10 9 12 11 14 13 16 15 18 17 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= 1.04D-10 DEPred=-4.57D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 1 -1 1 -1 1 -1 1 0 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00203 0.00227 0.00229 0.00230 0.00231 Eigenvalues --- 0.00232 0.00233 0.00234 0.00236 0.00238 Eigenvalues --- 0.00242 0.00258 0.00267 0.00269 0.00293 Eigenvalues --- 0.00324 0.00367 0.00483 0.00644 0.00736 Eigenvalues --- 0.00761 0.00953 0.01027 0.01087 0.01241 Eigenvalues --- 0.01256 0.01315 0.01326 0.01393 0.01423 Eigenvalues --- 0.01523 0.01575 0.01616 0.01818 0.01969 Eigenvalues --- 0.02042 0.02055 0.02091 0.02116 0.02117 Eigenvalues --- 0.02131 0.02139 0.02152 0.02159 0.02168 Eigenvalues --- 0.02172 0.02178 0.02189 0.02196 0.02207 Eigenvalues --- 0.02212 0.02219 0.02256 0.02290 0.02537 Eigenvalues --- 0.02702 0.02850 0.02925 0.03476 0.03567 Eigenvalues --- 0.03638 0.03734 0.03796 0.03901 0.04023 Eigenvalues --- 0.04066 0.04335 0.04489 0.04575 0.04687 Eigenvalues --- 0.04834 0.04899 0.04910 0.04959 0.04988 Eigenvalues --- 0.05003 0.05095 0.05110 0.05289 0.05333 Eigenvalues --- 0.05358 0.05369 0.05378 0.05386 0.05395 Eigenvalues --- 0.05405 0.05417 0.05426 0.05439 0.05444 Eigenvalues --- 0.05451 0.05453 0.05467 0.05481 0.05524 Eigenvalues --- 0.05530 0.05549 0.05558 0.05559 0.05567 Eigenvalues --- 0.05587 0.05599 0.05604 0.05608 0.05612 Eigenvalues --- 0.05618 0.05627 0.05644 0.05650 0.05665 Eigenvalues --- 0.05675 0.05696 0.05711 0.05776 0.05858 Eigenvalues --- 0.05952 0.06004 0.06889 0.07434 0.07830 Eigenvalues --- 0.08969 0.09933 0.10649 0.11864 0.13733 Eigenvalues --- 0.14046 0.14871 0.15094 0.15564 0.15753 Eigenvalues --- 0.15866 0.15900 0.15984 0.15989 0.15990 Eigenvalues --- 0.15995 0.15996 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 --- 0.16001 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16008 0.16009 0.16012 0.16016 0.16017 Eigenvalues --- 0.16026 0.16027 0.16031 0.16041 0.16075 Eigenvalues --- 0.16086 0.16105 0.16132 0.16155 0.16162 Eigenvalues --- 0.16197 0.16205 0.16258 0.16290 0.16347 Eigenvalues --- 0.16497 0.16745 0.16842 0.17271 0.17457 Eigenvalues --- 0.17697 0.17967 0.18258 0.18387 0.18465 Eigenvalues --- 0.18879 0.19412 0.19531 0.19817 0.19927 Eigenvalues --- 0.20479 0.20990 0.21339 0.21707 0.21963 Eigenvalues --- 0.22079 0.22162 0.22201 0.22342 0.23059 Eigenvalues --- 0.23331 0.23523 0.23637 0.23833 0.24207 Eigenvalues --- 0.24471 0.24585 0.24711 0.24952 0.25265 Eigenvalues --- 0.26116 0.26548 0.27847 0.27976 0.28152 Eigenvalues --- 0.28189 0.28210 0.28260 0.28285 0.28303 Eigenvalues --- 0.28354 0.28374 0.28422 0.28506 0.28599 Eigenvalues --- 0.28668 0.28816 0.28907 0.29072 0.29385 Eigenvalues --- 0.29666 0.29832 0.29889 0.30298 0.30750 Eigenvalues --- 0.30917 0.31061 0.31680 0.31806 0.32862 Eigenvalues --- 0.33078 0.33613 0.33642 0.33771 0.33814 Eigenvalues --- 0.33818 0.33828 0.33844 0.33849 0.33855 Eigenvalues --- 0.33862 0.33868 0.33873 0.33875 0.33878 Eigenvalues --- 0.33886 0.33892 0.33900 0.33906 0.33915 Eigenvalues --- 0.33925 0.33941 0.33946 0.33955 0.33972 Eigenvalues --- 0.33978 0.33984 0.33988 0.33996 0.34006 Eigenvalues --- 0.34011 0.34037 0.34049 0.34072 0.34084 Eigenvalues --- 0.34104 0.34114 0.34149 0.34183 0.34209 Eigenvalues --- 0.34232 0.34260 0.34307 0.34368 0.34399 Eigenvalues --- 0.34437 0.34505 0.34599 0.34691 0.34738 Eigenvalues --- 0.34800 0.34860 0.34969 0.34991 0.35005 Eigenvalues --- 0.35018 0.35032 0.35054 0.35088 0.35138 Eigenvalues --- 0.35177 0.35222 0.35329 0.35452 0.35493 Eigenvalues --- 0.35693 0.35830 0.36754 0.37512 0.38226 Eigenvalues --- 0.39074 0.40033 0.40715 0.41677 0.42796 Eigenvalues --- 0.42959 0.43364 0.44245 0.45062 0.45196 Eigenvalues --- 0.45292 0.45404 0.45583 0.45655 0.45733 Eigenvalues --- 0.46008 0.46443 0.46836 0.47035 0.47119 Eigenvalues --- 0.47762 0.49925 0.54709 0.59182 0.67477 Eigenvalues --- 0.78707 0.85618 1.04941 1.14860 1.24035 Eigenvalues --- 2.75870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.04000805D-11. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.52D-09 SmlDif= 1.00D-05 RMS Error= 0.2130388339D-06 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72945 0.21840 0.03366 0.00905 0.00944 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.43D-05 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 3.51744 0.00000 0.00000 0.00000 0.00000 3.51744 R2 3.51622 0.00000 0.00000 0.00000 0.00000 3.51621 R3 4.54714 0.00000 0.00000 0.00000 0.00000 4.54714 R4 3.52323 0.00000 0.00000 0.00000 0.00000 3.52323 R5 3.57622 0.00000 0.00000 0.00000 0.00000 3.57622 R6 4.64282 0.00000 0.00000 0.00000 0.00000 4.64282 R7 2.70670 0.00000 0.00000 0.00000 0.00000 2.70670 R8 2.68567 0.00000 0.00000 0.00000 0.00000 2.68567 R9 2.64349 0.00000 0.00000 0.00000 0.00000 2.64349 R10 2.90426 0.00000 0.00000 0.00000 0.00000 2.90426 R11 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R12 2.63435 0.00000 0.00000 0.00000 0.00000 2.63435 R13 2.62368 0.00000 0.00000 0.00000 0.00000 2.62368 R14 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R16 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R17 2.88670 0.00000 0.00000 0.00000 0.00000 2.88670 R18 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R19 2.91739 0.00000 0.00000 0.00000 0.00000 2.91739 R20 2.91583 0.00000 0.00000 0.00000 0.00000 2.91583 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R23 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R24 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R25 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R26 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 R27 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R28 2.91967 0.00000 0.00000 0.00000 0.00000 2.91967 R29 2.91435 0.00000 0.00000 0.00000 0.00000 2.91435 R30 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R31 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R32 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R33 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 R34 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R35 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R36 2.70155 0.00000 0.00000 0.00000 0.00000 2.70155 R37 2.69372 0.00000 0.00000 0.00000 0.00000 2.69372 R38 2.64958 0.00000 0.00000 0.00000 0.00000 2.64958 R39 2.86554 0.00000 0.00000 0.00000 0.00000 2.86554 R40 2.05304 0.00000 0.00000 0.00000 0.00000 2.05304 R41 2.63132 0.00000 0.00000 0.00000 0.00000 2.63132 R42 2.62711 0.00000 0.00000 0.00000 0.00000 2.62711 R43 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R44 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R45 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R46 2.88719 0.00000 0.00000 0.00000 0.00000 2.88719 R47 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 R48 2.89909 0.00000 0.00000 0.00000 0.00000 2.89909 R49 2.91937 0.00000 0.00000 0.00000 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0.00000 0.00000 1.03347 D307 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D308 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000044 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-1.481318D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.8614 -DE/DX = 0.0 ! ! R2 R(1,31) 1.8607 -DE/DX = 0.0 ! ! R3 R(1,115) 2.4062 -DE/DX = 0.0 ! ! R4 R(2,59) 1.8644 -DE/DX = 0.0 ! ! R5 R(2,87) 1.8925 -DE/DX = 0.0 ! ! R6 R(2,115) 2.4569 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4323 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4212 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5369 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,7) 1.394 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3884 -DE/DX = 0.0 ! ! R14 R(7,117) 1.089 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,10) 1.4048 -DE/DX = 0.0 ! ! R17 R(10,21) 1.5276 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0977 -DE/DX = 0.0 ! ! R19 R(11,13) 1.5438 -DE/DX = 0.0 ! ! R20 R(11,17) 1.543 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0991 -DE/DX = 0.0 ! ! R23 R(13,16) 1.0988 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0982 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0979 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0961 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0954 -DE/DX = 0.0 ! ! R28 R(21,23) 1.545 -DE/DX = 0.0 ! ! R29 R(21,27) 1.5422 -DE/DX = 0.0 ! ! R30 R(23,24) 1.095 -DE/DX = 0.0 ! ! R31 R(23,25) 1.0965 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0974 -DE/DX = 0.0 ! ! R33 R(27,28) 1.0992 -DE/DX = 0.0 ! ! R34 R(27,29) 1.0976 -DE/DX = 0.0 ! ! R35 R(27,30) 1.0912 -DE/DX = 0.0 ! ! R36 R(31,32) 1.4296 -DE/DX = 0.0 ! ! R37 R(31,38) 1.4255 -DE/DX = 0.0 ! ! R38 R(32,33) 1.4021 -DE/DX = 0.0 ! ! R39 R(32,39) 1.5164 -DE/DX = 0.0 ! ! R40 R(33,34) 1.0864 -DE/DX = 0.0 ! ! R41 R(33,35) 1.3924 -DE/DX = 0.0 ! ! R42 R(35,36) 1.3902 -DE/DX = 0.0 ! ! R43 R(35,118) 1.0887 -DE/DX = 0.0 ! ! R44 R(36,37) 1.0884 -DE/DX = 0.0 ! ! R45 R(36,38) 1.4017 -DE/DX = 0.0 ! ! R46 R(38,49) 1.5278 -DE/DX = 0.0 ! ! R47 R(39,40) 1.1214 -DE/DX = 0.0 ! ! R48 R(39,41) 1.5341 -DE/DX = 0.0 ! ! R49 R(39,45) 1.5449 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0928 -DE/DX = 0.0 ! ! R51 R(41,43) 1.0953 -DE/DX = 0.0 ! ! R52 R(41,44) 1.099 -DE/DX = 0.0 ! ! R53 R(45,46) 1.0986 -DE/DX = 0.0 ! ! R54 R(45,47) 1.0977 -DE/DX = 0.0 ! ! R55 R(45,48) 1.0966 -DE/DX = 0.0 ! ! R56 R(49,50) 1.0877 -DE/DX = 0.0 ! ! R57 R(49,51) 1.543 -DE/DX = 0.0 ! ! R58 R(49,55) 1.54 -DE/DX = 0.0 ! ! R59 R(51,52) 1.0978 -DE/DX = 0.0 ! ! R60 R(51,53) 1.0988 -DE/DX = 0.0 ! ! R61 R(51,54) 1.0984 -DE/DX = 0.0 ! ! R62 R(55,56) 1.0985 -DE/DX = 0.0 ! ! R63 R(55,57) 1.0983 -DE/DX = 0.0 ! ! R64 R(55,58) 1.0943 -DE/DX = 0.0 ! ! R65 R(59,60) 1.4203 -DE/DX = 0.0 ! ! R66 R(59,66) 1.4245 -DE/DX = 0.0 ! ! R67 R(60,61) 1.4029 -DE/DX = 0.0 ! ! R68 R(60,67) 1.5296 -DE/DX = 0.0 ! ! R69 R(61,62) 1.0889 -DE/DX = 0.0 ! ! R70 R(61,63) 1.3905 -DE/DX = 0.0 ! ! R71 R(63,64) 1.3959 -DE/DX = 0.0 ! ! R72 R(63,119) 1.0888 -DE/DX = 0.0 ! ! R73 R(64,65) 1.087 -DE/DX = 0.0 ! ! R74 R(64,66) 1.4002 -DE/DX = 0.0 ! ! R75 R(66,77) 1.523 -DE/DX = 0.0 ! ! R76 R(67,68) 1.0924 -DE/DX = 0.0 ! ! R77 R(67,69) 1.5389 -DE/DX = 0.0 ! ! R78 R(67,73) 1.544 -DE/DX = 0.0 ! ! R79 R(69,70) 1.0944 -DE/DX = 0.0 ! ! R80 R(69,71) 1.0987 -DE/DX = 0.0 ! ! R81 R(69,72) 1.099 -DE/DX = 0.0 ! ! R82 R(73,74) 1.0981 -DE/DX = 0.0 ! ! R83 R(73,75) 1.099 -DE/DX = 0.0 ! ! R84 R(73,76) 1.0977 -DE/DX = 0.0 ! ! R85 R(77,78) 1.1152 -DE/DX = 0.0 ! ! R86 R(77,79) 1.5417 -DE/DX = 0.0 ! ! R87 R(77,83) 1.5344 -DE/DX = 0.0 ! ! R88 R(79,80) 1.0958 -DE/DX = 0.0 ! ! R89 R(79,81) 1.094 -DE/DX = 0.0 ! ! R90 R(79,82) 1.0989 -DE/DX = 0.0 ! ! R91 R(83,84) 1.0982 -DE/DX = 0.0 ! ! R92 R(83,85) 1.0958 -DE/DX = 0.0 ! ! R93 R(83,86) 1.0972 -DE/DX = 0.0 ! ! R94 R(87,88) 1.4265 -DE/DX = 0.0 ! ! R95 R(87,94) 1.4291 -DE/DX = 0.0 ! ! R96 R(88,89) 1.3998 -DE/DX = 0.0 ! ! R97 R(88,95) 1.5264 -DE/DX = 0.0 ! ! R98 R(89,90) 1.0885 -DE/DX = 0.0 ! ! R99 R(89,91) 1.3908 -DE/DX = 0.0 ! ! R100 R(91,92) 1.3907 -DE/DX = 0.0 ! ! R101 R(91,116) 1.089 -DE/DX = 0.0 ! ! R102 R(92,93) 1.0882 -DE/DX = 0.0 ! ! R103 R(92,94) 1.4045 -DE/DX = 0.0 ! ! R104 R(94,105) 1.5299 -DE/DX = 0.0 ! ! R105 R(95,96) 1.0932 -DE/DX = 0.0 ! ! R106 R(95,97) 1.5391 -DE/DX = 0.0 ! ! R107 R(95,101) 1.542 -DE/DX = 0.0 ! ! R108 R(97,98) 1.0959 -DE/DX = 0.0 ! ! R109 R(97,99) 1.0981 -DE/DX = 0.0 ! ! R110 R(97,100) 1.0991 -DE/DX = 0.0 ! ! R111 R(101,102) 1.0984 -DE/DX = 0.0 ! ! R112 R(101,103) 1.0987 -DE/DX = 0.0 ! ! R113 R(101,104) 1.097 -DE/DX = 0.0 ! ! R114 R(105,106) 1.0913 -DE/DX = 0.0 ! ! R115 R(105,107) 1.5437 -DE/DX = 0.0 ! ! R116 R(105,111) 1.5429 -DE/DX = 0.0 ! ! R117 R(107,108) 1.0931 -DE/DX = 0.0 ! ! R118 R(107,109) 1.0983 -DE/DX = 0.0 ! ! R119 R(107,110) 1.0988 -DE/DX = 0.0 ! ! R120 R(111,112) 1.0983 -DE/DX = 0.0 ! ! R121 R(111,113) 1.0986 -DE/DX = 0.0 ! ! R122 R(111,114) 1.0968 -DE/DX = 0.0 ! ! A1 A(3,1,31) 107.5206 -DE/DX = 0.0 ! ! A2 A(3,1,115) 113.3497 -DE/DX = 0.0 ! ! A3 A(31,1,115) 115.0178 -DE/DX = 0.0 ! ! A4 A(59,2,87) 102.7839 -DE/DX = 0.0 ! ! A5 A(59,2,115) 107.1655 -DE/DX = 0.0 ! ! A6 A(87,2,115) 89.9676 -DE/DX = 0.0 ! ! A7 A(1,3,4) 115.401 -DE/DX = 0.0 ! ! A8 A(1,3,10) 124.8684 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.4622 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0328 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.0471 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.912 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5879 -DE/DX = 0.0 ! ! A14 A(4,5,7) 121.3392 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.0728 -DE/DX = 0.0 ! ! A16 A(5,7,8) 119.387 -DE/DX = 0.0 ! ! A17 A(5,7,117) 120.2376 -DE/DX = 0.0 ! ! A18 A(8,7,117) 120.3609 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.3204 -DE/DX = 0.0 ! ! A20 A(7,8,10) 121.7749 -DE/DX = 0.0 ! ! A21 A(9,8,10) 118.9047 -DE/DX = 0.0 ! ! A22 A(3,10,8) 118.7104 -DE/DX = 0.0 ! ! A23 A(3,10,21) 124.643 -DE/DX = 0.0 ! ! A24 A(8,10,21) 116.6343 -DE/DX = 0.0 ! ! A25 A(4,11,12) 107.8875 -DE/DX = 0.0 ! ! A26 A(4,11,13) 111.6282 -DE/DX = 0.0 ! ! A27 A(4,11,17) 113.7861 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.2299 -DE/DX = 0.0 ! ! A29 A(12,11,17) 106.9444 -DE/DX = 0.0 ! ! A30 A(13,11,17) 109.048 -DE/DX = 0.0 ! ! A31 A(11,13,14) 111.1598 -DE/DX = 0.0 ! ! A32 A(11,13,15) 110.0775 -DE/DX = 0.0 ! ! A33 A(11,13,16) 110.0988 -DE/DX = 0.0 ! ! A34 A(14,13,15) 108.1988 -DE/DX = 0.0 ! ! A35 A(14,13,16) 108.883 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.3521 -DE/DX = 0.0 ! ! A37 A(11,17,18) 111.5181 -DE/DX = 0.0 ! ! A38 A(11,17,19) 109.0681 -DE/DX = 0.0 ! ! A39 A(11,17,20) 112.1886 -DE/DX = 0.0 ! ! A40 A(18,17,19) 107.2773 -DE/DX = 0.0 ! ! A41 A(18,17,20) 108.117 -DE/DX = 0.0 ! ! A42 A(19,17,20) 108.5105 -DE/DX = 0.0 ! ! A43 A(10,21,22) 108.2057 -DE/DX = 0.0 ! ! A44 A(10,21,23) 110.8108 -DE/DX = 0.0 ! ! A45 A(10,21,27) 112.3913 -DE/DX = 0.0 ! ! A46 A(22,21,23) 108.0276 -DE/DX = 0.0 ! ! A47 A(22,21,27) 108.7139 -DE/DX = 0.0 ! ! A48 A(23,21,27) 108.579 -DE/DX = 0.0 ! ! A49 A(21,23,24) 111.2953 -DE/DX = 0.0 ! ! A50 A(21,23,25) 109.48 -DE/DX = 0.0 ! ! A51 A(21,23,26) 111.015 -DE/DX = 0.0 ! ! A52 A(24,23,25) 108.5831 -DE/DX = 0.0 ! ! A53 A(24,23,26) 108.9736 -DE/DX = 0.0 ! ! A54 A(25,23,26) 107.3831 -DE/DX = 0.0 ! ! A55 A(21,27,28) 110.0427 -DE/DX = 0.0 ! ! A56 A(21,27,29) 109.697 -DE/DX = 0.0 ! ! A57 A(21,27,30) 112.0709 -DE/DX = 0.0 ! ! A58 A(28,27,29) 108.029 -DE/DX = 0.0 ! ! A59 A(28,27,30) 108.5619 -DE/DX = 0.0 ! ! A60 A(29,27,30) 108.3356 -DE/DX = 0.0 ! ! A61 A(1,31,32) 122.6272 -DE/DX = 0.0 ! ! A62 A(1,31,38) 118.5436 -DE/DX = 0.0 ! ! A63 A(32,31,38) 118.6825 -DE/DX = 0.0 ! ! A64 A(31,32,33) 119.289 -DE/DX = 0.0 ! ! A65 A(31,32,39) 122.3439 -DE/DX = 0.0 ! ! A66 A(33,32,39) 118.0463 -DE/DX = 0.0 ! ! A67 A(32,33,34) 119.2587 -DE/DX = 0.0 ! ! A68 A(32,33,35) 121.4418 -DE/DX = 0.0 ! ! A69 A(34,33,35) 119.2736 -DE/DX = 0.0 ! ! A70 A(33,35,36) 119.0388 -DE/DX = 0.0 ! ! A71 A(33,35,118) 120.3095 -DE/DX = 0.0 ! ! A72 A(36,35,118) 120.605 -DE/DX = 0.0 ! ! A73 A(35,36,37) 119.6704 -DE/DX = 0.0 ! ! A74 A(35,36,38) 121.8088 -DE/DX = 0.0 ! ! A75 A(37,36,38) 118.5208 -DE/DX = 0.0 ! ! A76 A(31,38,36) 119.1507 -DE/DX = 0.0 ! ! A77 A(31,38,49) 124.3476 -DE/DX = 0.0 ! ! A78 A(36,38,49) 116.4175 -DE/DX = 0.0 ! ! A79 A(32,39,40) 106.8818 -DE/DX = 0.0 ! ! A80 A(32,39,41) 116.8712 -DE/DX = 0.0 ! ! A81 A(32,39,45) 109.8191 -DE/DX = 0.0 ! ! A82 A(40,39,41) 105.1808 -DE/DX = 0.0 ! ! A83 A(40,39,45) 108.1191 -DE/DX = 0.0 ! ! A84 A(41,39,45) 109.5327 -DE/DX = 0.0 ! ! A85 A(39,41,42) 111.8672 -DE/DX = 0.0 ! ! A86 A(39,41,43) 109.2077 -DE/DX = 0.0 ! ! A87 A(39,41,44) 110.3708 -DE/DX = 0.0 ! ! A88 A(42,41,43) 108.1976 -DE/DX = 0.0 ! ! A89 A(42,41,44) 108.8565 -DE/DX = 0.0 ! ! A90 A(43,41,44) 108.2487 -DE/DX = 0.0 ! ! A91 A(39,45,46) 108.7901 -DE/DX = 0.0 ! ! A92 A(39,45,47) 110.4851 -DE/DX = 0.0 ! ! A93 A(39,45,48) 111.8712 -DE/DX = 0.0 ! ! A94 A(46,45,47) 108.8002 -DE/DX = 0.0 ! ! A95 A(46,45,48) 108.1376 -DE/DX = 0.0 ! ! A96 A(47,45,48) 108.6822 -DE/DX = 0.0 ! ! A97 A(38,49,50) 109.2011 -DE/DX = 0.0 ! ! A98 A(38,49,51) 109.6772 -DE/DX = 0.0 ! ! A99 A(38,49,55) 113.3677 -DE/DX = 0.0 ! ! A100 A(50,49,51) 106.7535 -DE/DX = 0.0 ! ! A101 A(50,49,55) 106.5582 -DE/DX = 0.0 ! ! A102 A(51,49,55) 111.0133 -DE/DX = 0.0 ! ! A103 A(49,51,52) 110.8005 -DE/DX = 0.0 ! ! A104 A(49,51,53) 110.008 -DE/DX = 0.0 ! ! A105 A(49,51,54) 110.9219 -DE/DX = 0.0 ! ! A106 A(52,51,53) 108.5944 -DE/DX = 0.0 ! ! A107 A(52,51,54) 108.1145 -DE/DX = 0.0 ! ! A108 A(53,51,54) 108.322 -DE/DX = 0.0 ! ! A109 A(49,55,56) 111.3573 -DE/DX = 0.0 ! ! A110 A(49,55,57) 109.6012 -DE/DX = 0.0 ! ! A111 A(49,55,58) 110.8445 -DE/DX = 0.0 ! ! A112 A(56,55,57) 107.9615 -DE/DX = 0.0 ! ! A113 A(56,55,58) 108.6792 -DE/DX = 0.0 ! ! A114 A(57,55,58) 108.3013 -DE/DX = 0.0 ! ! A115 A(2,59,60) 118.8203 -DE/DX = 0.0 ! ! A116 A(2,59,66) 122.0137 -DE/DX = 0.0 ! ! A117 A(60,59,66) 119.0406 -DE/DX = 0.0 ! ! A118 A(59,60,61) 119.095 -DE/DX = 0.0 ! ! A119 A(59,60,67) 123.4664 -DE/DX = 0.0 ! ! A120 A(61,60,67) 117.2959 -DE/DX = 0.0 ! ! A121 A(60,61,62) 118.7396 -DE/DX = 0.0 ! ! A122 A(60,61,63) 121.4925 -DE/DX = 0.0 ! ! A123 A(62,61,63) 119.7644 -DE/DX = 0.0 ! ! A124 A(61,63,64) 119.205 -DE/DX = 0.0 ! ! A125 A(61,63,119) 120.5172 -DE/DX = 0.0 ! ! A126 A(64,63,119) 120.2287 -DE/DX = 0.0 ! ! A127 A(63,64,65) 119.2121 -DE/DX = 0.0 ! ! A128 A(63,64,66) 121.1731 -DE/DX = 0.0 ! ! A129 A(65,64,66) 119.6075 -DE/DX = 0.0 ! ! A130 A(59,66,64) 119.308 -DE/DX = 0.0 ! ! A131 A(59,66,77) 121.176 -DE/DX = 0.0 ! ! A132 A(64,66,77) 119.08 -DE/DX = 0.0 ! ! A133 A(60,67,68) 108.5102 -DE/DX = 0.0 ! ! A134 A(60,67,69) 113.2478 -DE/DX = 0.0 ! ! A135 A(60,67,73) 110.209 -DE/DX = 0.0 ! ! A136 A(68,67,69) 107.6214 -DE/DX = 0.0 ! ! A137 A(68,67,73) 106.206 -DE/DX = 0.0 ! ! A138 A(69,67,73) 110.7417 -DE/DX = 0.0 ! ! A139 A(67,69,70) 111.1986 -DE/DX = 0.0 ! ! A140 A(67,69,71) 110.0149 -DE/DX = 0.0 ! ! A141 A(67,69,72) 110.6296 -DE/DX = 0.0 ! ! A142 A(70,69,71) 108.3294 -DE/DX = 0.0 ! ! A143 A(70,69,72) 108.6008 -DE/DX = 0.0 ! ! A144 A(71,69,72) 107.9747 -DE/DX = 0.0 ! ! A145 A(67,73,74) 111.1917 -DE/DX = 0.0 ! ! A146 A(67,73,75) 109.8798 -DE/DX = 0.0 ! ! A147 A(67,73,76) 110.8152 -DE/DX = 0.0 ! ! A148 A(74,73,75) 108.0579 -DE/DX = 0.0 ! ! A149 A(74,73,76) 108.1466 -DE/DX = 0.0 ! ! A150 A(75,73,76) 108.6627 -DE/DX = 0.0 ! ! A151 A(66,77,78) 108.1236 -DE/DX = 0.0 ! ! A152 A(66,77,79) 108.9304 -DE/DX = 0.0 ! ! A153 A(66,77,83) 115.8904 -DE/DX = 0.0 ! ! A154 A(78,77,79) 106.7209 -DE/DX = 0.0 ! ! A155 A(78,77,83) 105.2719 -DE/DX = 0.0 ! ! A156 A(79,77,83) 111.4156 -DE/DX = 0.0 ! ! A157 A(77,79,80) 111.0631 -DE/DX = 0.0 ! ! A158 A(77,79,81) 111.3564 -DE/DX = 0.0 ! ! A159 A(77,79,82) 108.9849 -DE/DX = 0.0 ! ! A160 A(80,79,81) 107.9715 -DE/DX = 0.0 ! ! A161 A(80,79,82) 108.3437 -DE/DX = 0.0 ! ! A162 A(81,79,82) 109.0527 -DE/DX = 0.0 ! ! A163 A(77,83,84) 110.9516 -DE/DX = 0.0 ! ! A164 A(77,83,85) 109.5763 -DE/DX = 0.0 ! ! A165 A(77,83,86) 111.2865 -DE/DX = 0.0 ! ! A166 A(84,83,85) 107.5552 -DE/DX = 0.0 ! ! A167 A(84,83,86) 108.4824 -DE/DX = 0.0 ! ! A168 A(85,83,86) 108.89 -DE/DX = 0.0 ! ! A169 A(2,87,88) 116.3254 -DE/DX = 0.0 ! ! A170 A(2,87,94) 124.89 -DE/DX = 0.0 ! ! A171 A(88,87,94) 118.7709 -DE/DX = 0.0 ! ! A172 A(87,88,89) 119.8449 -DE/DX = 0.0 ! ! A173 A(87,88,95) 123.1628 -DE/DX = 0.0 ! ! A174 A(89,88,95) 116.9554 -DE/DX = 0.0 ! ! A175 A(88,89,90) 118.9307 -DE/DX = 0.0 ! ! A176 A(88,89,91) 121.329 -DE/DX = 0.0 ! ! A177 A(90,89,91) 119.7378 -DE/DX = 0.0 ! ! A178 A(89,91,92) 119.1241 -DE/DX = 0.0 ! ! A179 A(89,91,116) 120.5056 -DE/DX = 0.0 ! ! A180 A(92,91,116) 120.3682 -DE/DX = 0.0 ! ! A181 A(91,92,93) 119.357 -DE/DX = 0.0 ! ! A182 A(91,92,94) 121.9699 -DE/DX = 0.0 ! ! A183 A(93,92,94) 118.6682 -DE/DX = 0.0 ! ! A184 A(87,94,92) 118.9415 -DE/DX = 0.0 ! ! A185 A(87,94,105) 125.2561 -DE/DX = 0.0 ! ! A186 A(92,94,105) 115.7481 -DE/DX = 0.0 ! ! A187 A(88,95,96) 107.4731 -DE/DX = 0.0 ! ! A188 A(88,95,97) 111.928 -DE/DX = 0.0 ! ! A189 A(88,95,101) 111.8387 -DE/DX = 0.0 ! ! A190 A(96,95,97) 107.427 -DE/DX = 0.0 ! ! A191 A(96,95,101) 107.1488 -DE/DX = 0.0 ! ! A192 A(97,95,101) 110.75 -DE/DX = 0.0 ! ! A193 A(95,97,98) 111.5167 -DE/DX = 0.0 ! ! A194 A(95,97,99) 110.1658 -DE/DX = 0.0 ! ! A195 A(95,97,100) 110.7553 -DE/DX = 0.0 ! ! A196 A(98,97,99) 107.9938 -DE/DX = 0.0 ! ! A197 A(98,97,100) 108.3003 -DE/DX = 0.0 ! ! A198 A(99,97,100) 107.9913 -DE/DX = 0.0 ! ! A199 A(95,101,102) 111.4855 -DE/DX = 0.0 ! ! A200 A(95,101,103) 109.7646 -DE/DX = 0.0 ! ! A201 A(95,101,104) 110.9634 -DE/DX = 0.0 ! ! A202 A(102,101,103) 107.8762 -DE/DX = 0.0 ! ! A203 A(102,101,104) 108.1186 -DE/DX = 0.0 ! ! A204 A(103,101,104) 108.5287 -DE/DX = 0.0 ! ! A205 A(94,105,106) 109.198 -DE/DX = 0.0 ! ! A206 A(94,105,107) 111.0353 -DE/DX = 0.0 ! ! A207 A(94,105,111) 112.2692 -DE/DX = 0.0 ! ! A208 A(106,105,107) 106.678 -DE/DX = 0.0 ! ! A209 A(106,105,111) 107.676 -DE/DX = 0.0 ! ! A210 A(107,105,111) 109.7696 -DE/DX = 0.0 ! ! A211 A(105,107,108) 111.1188 -DE/DX = 0.0 ! ! A212 A(105,107,109) 109.6943 -DE/DX = 0.0 ! ! A213 A(105,107,110) 110.5741 -DE/DX = 0.0 ! ! A214 A(108,107,109) 108.3315 -DE/DX = 0.0 ! ! A215 A(108,107,110) 108.7617 -DE/DX = 0.0 ! ! A216 A(109,107,110) 108.2845 -DE/DX = 0.0 ! ! A217 A(105,111,112) 111.2574 -DE/DX = 0.0 ! ! A218 A(105,111,113) 109.6213 -DE/DX = 0.0 ! ! A219 A(105,111,114) 111.1816 -DE/DX = 0.0 ! ! A220 A(112,111,113) 107.8585 -DE/DX = 0.0 ! ! A221 A(112,111,114) 108.5534 -DE/DX = 0.0 ! ! A222 A(113,111,114) 108.2609 -DE/DX = 0.0 ! ! A223 A(1,115,2) 107.4089 -DE/DX = 0.0 ! ! D1 D(31,1,3,4) -132.7469 -DE/DX = 0.0 ! ! D2 D(31,1,3,10) 41.2436 -DE/DX = 0.0 ! ! D3 D(115,1,3,4) 98.9869 -DE/DX = 0.0 ! ! D4 D(115,1,3,10) -87.0225 -DE/DX = 0.0 ! ! D5 D(3,1,31,32) -133.9527 -DE/DX = 0.0 ! ! D6 D(3,1,31,38) 50.5108 -DE/DX = 0.0 ! ! D7 D(115,1,31,32) -6.6529 -DE/DX = 0.0 ! ! D8 D(115,1,31,38) 177.8106 -DE/DX = 0.0 ! ! D9 D(3,1,115,2) 38.3947 -DE/DX = 0.0 ! ! D10 D(31,1,115,2) -85.891 -DE/DX = 0.0 ! ! D11 D(87,2,59,60) -52.0957 -DE/DX = 0.0 ! ! D12 D(87,2,59,66) 132.0168 -DE/DX = 0.0 ! ! D13 D(115,2,59,60) -146.0798 -DE/DX = 0.0 ! ! D14 D(115,2,59,66) 38.0327 -DE/DX = 0.0 ! ! D15 D(59,2,87,88) 131.3868 -DE/DX = 0.0 ! ! D16 D(59,2,87,94) -49.9797 -DE/DX = 0.0 ! ! D17 D(115,2,87,88) -121.005 -DE/DX = 0.0 ! ! D18 D(115,2,87,94) 57.6284 -DE/DX = 0.0 ! ! D19 D(59,2,115,1) -130.3556 -DE/DX = 0.0 ! ! D20 D(87,2,115,1) 126.264 -DE/DX = 0.0 ! ! D21 D(1,3,4,5) 168.9886 -DE/DX = 0.0 ! ! D22 D(1,3,4,11) -9.956 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -5.3496 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 175.7057 -DE/DX = 0.0 ! ! D25 D(1,3,10,8) -167.8195 -DE/DX = 0.0 ! ! D26 D(1,3,10,21) 13.4994 -DE/DX = 0.0 ! ! D27 D(4,3,10,8) 5.9448 -DE/DX = 0.0 ! ! D28 D(4,3,10,21) -172.7363 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -178.9186 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 1.0009 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 0.0803 -DE/DX = 0.0 ! ! D32 D(11,4,5,7) 179.9999 -DE/DX = 0.0 ! ! D33 D(3,4,11,12) -29.4812 -DE/DX = 0.0 ! ! D34 D(3,4,11,13) 88.0864 -DE/DX = 0.0 ! ! D35 D(3,4,11,17) -147.9664 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 151.5631 -DE/DX = 0.0 ! ! D37 D(5,4,11,13) -90.8693 -DE/DX = 0.0 ! ! D38 D(5,4,11,17) 33.0778 -DE/DX = 0.0 ! ! D39 D(4,5,7,8) 2.7176 -DE/DX = 0.0 ! ! D40 D(4,5,7,117) -178.6608 -DE/DX = 0.0 ! ! D41 D(6,5,7,8) -177.3624 -DE/DX = 0.0 ! ! D42 D(6,5,7,117) 1.2592 -DE/DX = 0.0 ! ! D43 D(5,7,8,9) 177.8486 -DE/DX = 0.0 ! ! D44 D(5,7,8,10) -2.0819 -DE/DX = 0.0 ! ! D45 D(117,7,8,9) -0.7713 -DE/DX = 0.0 ! ! D46 D(117,7,8,10) 179.2983 -DE/DX = 0.0 ! ! D47 D(7,8,10,3) -2.2653 -DE/DX = 0.0 ! ! D48 D(7,8,10,21) 176.5208 -DE/DX = 0.0 ! ! D49 D(9,8,10,3) 177.804 -DE/DX = 0.0 ! ! D50 D(9,8,10,21) -3.4099 -DE/DX = 0.0 ! ! D51 D(3,10,21,22) 7.0819 -DE/DX = 0.0 ! ! D52 D(3,10,21,23) 125.3454 -DE/DX = 0.0 ! ! D53 D(3,10,21,27) -112.9706 -DE/DX = 0.0 ! ! D54 D(8,10,21,22) -171.6239 -DE/DX = 0.0 ! ! D55 D(8,10,21,23) -53.3604 -DE/DX = 0.0 ! ! D56 D(8,10,21,27) 68.3235 -DE/DX = 0.0 ! ! D57 D(4,11,13,14) -64.6801 -DE/DX = 0.0 ! ! D58 D(4,11,13,15) 175.4497 -DE/DX = 0.0 ! ! D59 D(4,11,13,16) 56.0622 -DE/DX = 0.0 ! ! D60 D(12,11,13,14) 53.2828 -DE/DX = 0.0 ! ! D61 D(12,11,13,15) -66.5875 -DE/DX = 0.0 ! ! D62 D(12,11,13,16) 174.0251 -DE/DX = 0.0 ! ! D63 D(17,11,13,14) 168.7432 -DE/DX = 0.0 ! ! D64 D(17,11,13,15) 48.873 -DE/DX = 0.0 ! ! D65 D(17,11,13,16) -70.5145 -DE/DX = 0.0 ! ! D66 D(4,11,17,18) -72.4659 -DE/DX = 0.0 ! ! D67 D(4,11,17,19) 169.2356 -DE/DX = 0.0 ! ! D68 D(4,11,17,20) 48.9869 -DE/DX = 0.0 ! ! D69 D(12,11,17,18) 168.5098 -DE/DX = 0.0 ! ! D70 D(12,11,17,19) 50.2113 -DE/DX = 0.0 ! ! D71 D(12,11,17,20) -70.0374 -DE/DX = 0.0 ! ! D72 D(13,11,17,18) 52.8658 -DE/DX = 0.0 ! ! D73 D(13,11,17,19) -65.4327 -DE/DX = 0.0 ! ! D74 D(13,11,17,20) 174.3186 -DE/DX = 0.0 ! ! D75 D(10,21,23,24) -58.988 -DE/DX = 0.0 ! ! D76 D(10,21,23,25) -179.033 -DE/DX = 0.0 ! ! D77 D(10,21,23,26) 62.5837 -DE/DX = 0.0 ! ! D78 D(22,21,23,24) 59.3837 -DE/DX = 0.0 ! ! D79 D(22,21,23,25) -60.6614 -DE/DX = 0.0 ! ! D80 D(22,21,23,26) -179.0446 -DE/DX = 0.0 ! ! D81 D(27,21,23,24) 177.1166 -DE/DX = 0.0 ! ! D82 D(27,21,23,25) 57.0716 -DE/DX = 0.0 ! ! D83 D(27,21,23,26) -61.3116 -DE/DX = 0.0 ! ! D84 D(10,21,27,28) -60.8468 -DE/DX = 0.0 ! ! D85 D(10,21,27,29) -179.5667 -DE/DX = 0.0 ! ! D86 D(10,21,27,30) 60.0549 -DE/DX = 0.0 ! ! D87 D(22,21,27,28) 179.3956 -DE/DX = 0.0 ! ! D88 D(22,21,27,29) 60.6758 -DE/DX = 0.0 ! ! D89 D(22,21,27,30) -59.7027 -DE/DX = 0.0 ! ! D90 D(23,21,27,28) 62.1002 -DE/DX = 0.0 ! ! D91 D(23,21,27,29) -56.6196 -DE/DX = 0.0 ! ! D92 D(23,21,27,30) -176.9981 -DE/DX = 0.0 ! ! D93 D(1,31,32,33) 175.7769 -DE/DX = 0.0 ! ! D94 D(1,31,32,39) -10.8582 -DE/DX = 0.0 ! ! D95 D(38,31,32,33) -8.6925 -DE/DX = 0.0 ! ! D96 D(38,31,32,39) 164.6724 -DE/DX = 0.0 ! ! D97 D(1,31,38,36) -176.8848 -DE/DX = 0.0 ! ! D98 D(1,31,38,49) 6.575 -DE/DX = 0.0 ! ! D99 D(32,31,38,36) 7.3998 -DE/DX = 0.0 ! ! D100 D(32,31,38,49) -169.1403 -DE/DX = 0.0 ! ! D101 D(31,32,33,34) -177.9666 -DE/DX = 0.0 ! ! D102 D(31,32,33,35) 3.8988 -DE/DX = 0.0 ! ! D103 D(39,32,33,34) 8.3838 -DE/DX = 0.0 ! ! D104 D(39,32,33,35) -169.7508 -DE/DX = 0.0 ! ! D105 D(31,32,39,40) 45.7642 -DE/DX = 0.0 ! ! D106 D(31,32,39,41) 163.187 -DE/DX = 0.0 ! ! D107 D(31,32,39,45) -71.2901 -DE/DX = 0.0 ! ! D108 D(33,32,39,40) -140.7923 -DE/DX = 0.0 ! ! D109 D(33,32,39,41) -23.3695 -DE/DX = 0.0 ! ! D110 D(33,32,39,45) 102.1534 -DE/DX = 0.0 ! ! D111 D(32,33,35,36) 2.3032 -DE/DX = 0.0 ! ! D112 D(32,33,35,118) 179.8352 -DE/DX = 0.0 ! ! D113 D(34,33,35,36) -175.8312 -DE/DX = 0.0 ! ! D114 D(34,33,35,118) 1.7008 -DE/DX = 0.0 ! ! D115 D(33,35,36,37) 176.3407 -DE/DX = 0.0 ! ! D116 D(33,35,36,38) -3.6564 -DE/DX = 0.0 ! ! D117 D(118,35,36,37) -1.1838 -DE/DX = 0.0 ! ! D118 D(118,35,36,38) 178.8191 -DE/DX = 0.0 ! ! D119 D(35,36,38,31) -1.2641 -DE/DX = 0.0 ! ! D120 D(35,36,38,49) 175.5466 -DE/DX = 0.0 ! ! D121 D(37,36,38,31) 178.7388 -DE/DX = 0.0 ! ! D122 D(37,36,38,49) -4.4506 -DE/DX = 0.0 ! ! D123 D(31,38,49,50) -6.0925 -DE/DX = 0.0 ! ! D124 D(31,38,49,51) 110.568 -DE/DX = 0.0 ! ! D125 D(31,38,49,55) -124.7265 -DE/DX = 0.0 ! ! D126 D(36,38,49,50) 177.2813 -DE/DX = 0.0 ! ! D127 D(36,38,49,51) -66.0581 -DE/DX = 0.0 ! ! D128 D(36,38,49,55) 58.6473 -DE/DX = 0.0 ! ! D129 D(32,39,41,42) -49.3703 -DE/DX = 0.0 ! ! D130 D(32,39,41,43) -169.1167 -DE/DX = 0.0 ! ! D131 D(32,39,41,44) 71.9962 -DE/DX = 0.0 ! ! D132 D(40,39,41,42) 68.9763 -DE/DX = 0.0 ! ! D133 D(40,39,41,43) -50.7701 -DE/DX = 0.0 ! ! D134 D(40,39,41,44) -169.6572 -DE/DX = 0.0 ! ! D135 D(45,39,41,42) -175.0362 -DE/DX = 0.0 ! ! D136 D(45,39,41,43) 65.2173 -DE/DX = 0.0 ! ! D137 D(45,39,41,44) -53.6698 -DE/DX = 0.0 ! ! D138 D(32,39,45,46) -65.5481 -DE/DX = 0.0 ! ! D139 D(32,39,45,47) 175.0785 -DE/DX = 0.0 ! ! D140 D(32,39,45,48) 53.8517 -DE/DX = 0.0 ! ! D141 D(40,39,45,46) 178.1745 -DE/DX = 0.0 ! ! D142 D(40,39,45,47) 58.8012 -DE/DX = 0.0 ! ! D143 D(40,39,45,48) -62.4256 -DE/DX = 0.0 ! ! D144 D(41,39,45,46) 64.0677 -DE/DX = 0.0 ! ! D145 D(41,39,45,47) -55.3056 -DE/DX = 0.0 ! ! D146 D(41,39,45,48) -176.5324 -DE/DX = 0.0 ! ! D147 D(38,49,51,52) -56.3871 -DE/DX = 0.0 ! ! D148 D(38,49,51,53) -176.4751 -DE/DX = 0.0 ! ! D149 D(38,49,51,54) 63.6987 -DE/DX = 0.0 ! ! D150 D(50,49,51,52) 61.804 -DE/DX = 0.0 ! ! D151 D(50,49,51,53) -58.284 -DE/DX = 0.0 ! ! D152 D(50,49,51,54) -178.1102 -DE/DX = 0.0 ! ! D153 D(55,49,51,52) 177.555 -DE/DX = 0.0 ! ! D154 D(55,49,51,53) 57.467 -DE/DX = 0.0 ! ! D155 D(55,49,51,54) -62.3592 -DE/DX = 0.0 ! ! D156 D(38,49,55,56) -60.9935 -DE/DX = 0.0 ! ! D157 D(38,49,55,57) 179.6176 -DE/DX = 0.0 ! ! D158 D(38,49,55,58) 60.1281 -DE/DX = 0.0 ! ! D159 D(50,49,55,56) 178.8587 -DE/DX = 0.0 ! ! D160 D(50,49,55,57) 59.4697 -DE/DX = 0.0 ! ! D161 D(50,49,55,58) -60.0197 -DE/DX = 0.0 ! ! D162 D(51,49,55,56) 62.9869 -DE/DX = 0.0 ! ! D163 D(51,49,55,57) -56.4021 -DE/DX = 0.0 ! ! D164 D(51,49,55,58) -175.8915 -DE/DX = 0.0 ! ! D165 D(2,59,60,61) 175.3392 -DE/DX = 0.0 ! ! D166 D(2,59,60,67) -9.1241 -DE/DX = 0.0 ! ! D167 D(66,59,60,61) -8.6492 -DE/DX = 0.0 ! ! D168 D(66,59,60,67) 166.8875 -DE/DX = 0.0 ! ! D169 D(2,59,66,64) -175.4142 -DE/DX = 0.0 ! ! D170 D(2,59,66,77) 12.2338 -DE/DX = 0.0 ! ! D171 D(60,59,66,64) 8.7071 -DE/DX = 0.0 ! ! D172 D(60,59,66,77) -163.6449 -DE/DX = 0.0 ! ! D173 D(59,60,61,62) -178.2171 -DE/DX = 0.0 ! ! D174 D(59,60,61,63) 2.4591 -DE/DX = 0.0 ! ! D175 D(67,60,61,62) 5.9723 -DE/DX = 0.0 ! ! D176 D(67,60,61,63) -173.3516 -DE/DX = 0.0 ! ! D177 D(59,60,67,68) -0.9511 -DE/DX = 0.0 ! ! D178 D(59,60,67,69) 118.4734 -DE/DX = 0.0 ! ! D179 D(59,60,67,73) -116.855 -DE/DX = 0.0 ! ! D180 D(61,60,67,68) 174.6603 -DE/DX = 0.0 ! ! D181 D(61,60,67,69) -65.9152 -DE/DX = 0.0 ! ! D182 D(61,60,67,73) 58.7564 -DE/DX = 0.0 ! ! D183 D(60,61,63,64) 3.7556 -DE/DX = 0.0 ! ! D184 D(60,61,63,119) -178.786 -DE/DX = 0.0 ! ! D185 D(62,61,63,64) -175.5615 -DE/DX = 0.0 ! ! D186 D(62,61,63,119) 1.897 -DE/DX = 0.0 ! ! D187 D(61,63,64,65) 175.3087 -DE/DX = 0.0 ! ! D188 D(61,63,64,66) -3.7026 -DE/DX = 0.0 ! ! D189 D(119,63,64,65) -2.1573 -DE/DX = 0.0 ! ! D190 D(119,63,64,66) 178.8314 -DE/DX = 0.0 ! ! D191 D(63,64,66,59) -2.5485 -DE/DX = 0.0 ! ! D192 D(63,64,66,77) 169.9651 -DE/DX = 0.0 ! ! D193 D(65,64,66,59) 178.4441 -DE/DX = 0.0 ! ! D194 D(65,64,66,77) -9.0423 -DE/DX = 0.0 ! ! D195 D(59,66,77,78) -41.8125 -DE/DX = 0.0 ! ! D196 D(59,66,77,79) 73.8008 -DE/DX = 0.0 ! ! D197 D(59,66,77,83) -159.648 -DE/DX = 0.0 ! ! D198 D(64,66,77,78) 145.8185 -DE/DX = 0.0 ! ! D199 D(64,66,77,79) -98.5682 -DE/DX = 0.0 ! ! D200 D(64,66,77,83) 27.9829 -DE/DX = 0.0 ! ! D201 D(60,67,69,70) -61.4534 -DE/DX = 0.0 ! ! D202 D(60,67,69,71) 178.5291 -DE/DX = 0.0 ! ! D203 D(60,67,69,72) 59.3154 -DE/DX = 0.0 ! ! D204 D(68,67,69,70) 58.4798 -DE/DX = 0.0 ! ! D205 D(68,67,69,71) -61.5377 -DE/DX = 0.0 ! ! D206 D(68,67,69,72) 179.2486 -DE/DX = 0.0 ! ! D207 D(73,67,69,70) 174.1641 -DE/DX = 0.0 ! ! D208 D(73,67,69,71) 54.1467 -DE/DX = 0.0 ! ! D209 D(73,67,69,72) -65.067 -DE/DX = 0.0 ! ! D210 D(60,67,73,74) -64.9849 -DE/DX = 0.0 ! ! D211 D(60,67,73,75) 175.4297 -DE/DX = 0.0 ! ! D212 D(60,67,73,76) 55.3303 -DE/DX = 0.0 ! ! D213 D(68,67,73,74) 177.6742 -DE/DX = 0.0 ! ! D214 D(68,67,73,75) 58.0887 -DE/DX = 0.0 ! ! D215 D(68,67,73,76) -62.0106 -DE/DX = 0.0 ! ! D216 D(69,67,73,74) 61.1121 -DE/DX = 0.0 ! ! D217 D(69,67,73,75) -58.4733 -DE/DX = 0.0 ! ! D218 D(69,67,73,76) -178.5727 -DE/DX = 0.0 ! ! D219 D(66,77,79,80) -54.9603 -DE/DX = 0.0 ! ! D220 D(66,77,79,81) -175.3318 -DE/DX = 0.0 ! ! D221 D(66,77,79,82) 64.3242 -DE/DX = 0.0 ! ! D222 D(78,77,79,80) 61.553 -DE/DX = 0.0 ! ! D223 D(78,77,79,81) -58.8185 -DE/DX = 0.0 ! ! D224 D(78,77,79,82) -179.1625 -DE/DX = 0.0 ! ! D225 D(83,77,79,80) 175.9622 -DE/DX = 0.0 ! ! D226 D(83,77,79,81) 55.5907 -DE/DX = 0.0 ! ! D227 D(83,77,79,82) -64.7533 -DE/DX = 0.0 ! ! D228 D(66,77,83,84) -69.0539 -DE/DX = 0.0 ! ! D229 D(66,77,83,85) 172.3288 -DE/DX = 0.0 ! ! D230 D(66,77,83,86) 51.8429 -DE/DX = 0.0 ! ! D231 D(78,77,83,84) 171.5427 -DE/DX = 0.0 ! ! D232 D(78,77,83,85) 52.9253 -DE/DX = 0.0 ! ! D233 D(78,77,83,86) -67.5606 -DE/DX = 0.0 ! ! D234 D(79,77,83,84) 56.2368 -DE/DX = 0.0 ! ! D235 D(79,77,83,85) -62.3805 -DE/DX = 0.0 ! ! D236 D(79,77,83,86) 177.1335 -DE/DX = 0.0 ! ! D237 D(2,87,88,89) 177.1578 -DE/DX = 0.0 ! ! D238 D(2,87,88,95) -5.119 -DE/DX = 0.0 ! ! D239 D(94,87,88,89) -1.5635 -DE/DX = 0.0 ! ! D240 D(94,87,88,95) 176.1597 -DE/DX = 0.0 ! ! D241 D(2,87,94,92) -177.2588 -DE/DX = 0.0 ! ! D242 D(2,87,94,105) 5.5411 -DE/DX = 0.0 ! ! D243 D(88,87,94,92) 1.3439 -DE/DX = 0.0 ! ! D244 D(88,87,94,105) -175.8562 -DE/DX = 0.0 ! ! D245 D(87,88,89,90) -179.9252 -DE/DX = 0.0 ! ! D246 D(87,88,89,91) 0.6501 -DE/DX = 0.0 ! ! D247 D(95,88,89,90) 2.213 -DE/DX = 0.0 ! ! D248 D(95,88,89,91) -177.2117 -DE/DX = 0.0 ! ! D249 D(87,88,95,96) -5.4901 -DE/DX = 0.0 ! ! D250 D(87,88,95,97) 112.2321 -DE/DX = 0.0 ! ! D251 D(87,88,95,101) -122.8235 -DE/DX = 0.0 ! ! D252 D(89,88,95,96) 172.2945 -DE/DX = 0.0 ! ! D253 D(89,88,95,97) -69.9834 -DE/DX = 0.0 ! ! D254 D(89,88,95,101) 54.961 -DE/DX = 0.0 ! ! D255 D(88,89,91,92) 0.4974 -DE/DX = 0.0 ! ! D256 D(88,89,91,116) 179.9685 -DE/DX = 0.0 ! ! D257 D(90,89,91,92) -178.9227 -DE/DX = 0.0 ! ! D258 D(90,89,91,116) 0.5484 -DE/DX = 0.0 ! ! D259 D(89,91,92,93) 178.4661 -DE/DX = 0.0 ! ! D260 D(89,91,92,94) -0.7177 -DE/DX = 0.0 ! ! D261 D(116,91,92,93) -1.0057 -DE/DX = 0.0 ! ! D262 D(116,91,92,94) 179.8105 -DE/DX = 0.0 ! ! D263 D(91,92,94,87) -0.2154 -DE/DX = 0.0 ! ! D264 D(91,92,94,105) 177.2464 -DE/DX = 0.0 ! ! D265 D(93,92,94,87) -179.4046 -DE/DX = 0.0 ! ! D266 D(93,92,94,105) -1.9428 -DE/DX = 0.0 ! ! D267 D(87,94,105,106) -6.147 -DE/DX = 0.0 ! ! D268 D(87,94,105,107) 111.2076 -DE/DX = 0.0 ! ! D269 D(87,94,105,111) -125.4885 -DE/DX = 0.0 ! ! D270 D(92,94,105,106) 176.5733 -DE/DX = 0.0 ! ! D271 D(92,94,105,107) -66.0721 -DE/DX = 0.0 ! ! D272 D(92,94,105,111) 57.2318 -DE/DX = 0.0 ! ! D273 D(88,95,97,98) -59.9733 -DE/DX = 0.0 ! ! D274 D(88,95,97,99) -179.8759 -DE/DX = 0.0 ! ! D275 D(88,95,97,100) 60.714 -DE/DX = 0.0 ! ! D276 D(96,95,97,98) 57.7764 -DE/DX = 0.0 ! ! D277 D(96,95,97,99) -62.1262 -DE/DX = 0.0 ! ! D278 D(96,95,97,100) 178.4637 -DE/DX = 0.0 ! ! D279 D(101,95,97,98) 174.4817 -DE/DX = 0.0 ! ! D280 D(101,95,97,99) 54.5791 -DE/DX = 0.0 ! ! D281 D(101,95,97,100) -64.831 -DE/DX = 0.0 ! ! D282 D(88,95,101,102) -66.6042 -DE/DX = 0.0 ! ! D283 D(88,95,101,103) 173.9255 -DE/DX = 0.0 ! ! D284 D(88,95,101,104) 53.9735 -DE/DX = 0.0 ! ! D285 D(96,95,101,102) 175.8677 -DE/DX = 0.0 ! ! D286 D(96,95,101,103) 56.3974 -DE/DX = 0.0 ! ! D287 D(96,95,101,104) -63.5547 -DE/DX = 0.0 ! ! D288 D(97,95,101,102) 58.9909 -DE/DX = 0.0 ! ! D289 D(97,95,101,103) -60.4794 -DE/DX = 0.0 ! ! D290 D(97,95,101,104) 179.5686 -DE/DX = 0.0 ! ! D291 D(94,105,107,108) -58.9472 -DE/DX = 0.0 ! ! D292 D(94,105,107,109) -178.7066 -DE/DX = 0.0 ! ! D293 D(94,105,107,110) 61.934 -DE/DX = 0.0 ! ! D294 D(106,105,107,108) 59.9342 -DE/DX = 0.0 ! ! D295 D(106,105,107,109) -59.8252 -DE/DX = 0.0 ! ! D296 D(106,105,107,110) -179.1846 -DE/DX = 0.0 ! ! D297 D(111,105,107,108) 176.3256 -DE/DX = 0.0 ! ! D298 D(111,105,107,109) 56.5663 -DE/DX = 0.0 ! ! D299 D(111,105,107,110) -62.7931 -DE/DX = 0.0 ! ! D300 D(94,105,111,112) -64.7975 -DE/DX = 0.0 ! ! D301 D(94,105,111,113) 175.9913 -DE/DX = 0.0 ! ! D302 D(94,105,111,114) 56.3274 -DE/DX = 0.0 ! ! D303 D(106,105,111,112) 174.9745 -DE/DX = 0.0 ! ! D304 D(106,105,111,113) 55.7633 -DE/DX = 0.0 ! ! D305 D(106,105,111,114) -63.9006 -DE/DX = 0.0 ! ! D306 D(107,105,111,112) 59.2134 -DE/DX = 0.0 ! ! D307 D(107,105,111,113) -59.9978 -DE/DX = 0.0 ! ! D308 D(107,105,111,114) -179.6616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 58 0.067 Angstoms. Leave Link 103 at Fri Feb 5 17:02:37 2016, MaxMem= 2147483648 cpu: 38.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 5.25D-16 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 -2.134867 -0.207071 0.952625 2 15 0 1.501404 -0.251727 -0.510004 3 6 0 -2.526502 -1.230317 -0.552106 4 6 0 -3.073919 -2.527232 -0.287712 5 6 0 -3.610682 -3.266416 -1.347121 6 1 0 -4.044398 -4.244126 -1.153835 7 6 0 -3.603433 -2.774434 -2.651436 8 6 0 -3.002041 -1.551079 -2.914807 9 1 0 -2.965897 -1.184657 -3.938414 10 6 0 -2.435320 -0.770308 -1.893697 11 6 0 -3.123466 -3.145237 1.118554 12 1 0 -2.276182 -2.747245 1.691767 13 6 0 -4.411663 -2.746603 1.870222 14 1 0 -4.441784 -1.668806 2.058472 15 1 0 -4.459795 -3.265578 2.837935 16 1 0 -5.295279 -3.029619 1.281529 17 6 0 -2.990253 -4.682440 1.127822 18 1 0 -3.900825 -5.167938 0.752124 19 1 0 -2.841437 -5.023339 2.160782 20 1 0 -2.144779 -5.028347 0.521985 21 6 0 -1.732476 0.515599 -2.324904 22 1 0 -1.217608 0.933132 -1.452906 23 6 0 -0.673362 0.224440 -3.411458 24 1 0 0.081026 -0.483208 -3.051986 25 1 0 -0.171217 1.157915 -3.692073 26 1 0 -1.140546 -0.181770 -4.317607 27 6 0 -2.717972 1.569590 -2.869247 28 1 0 -3.239829 1.176365 -3.753156 29 1 0 -2.167232 2.469351 -3.172237 30 1 0 -3.462814 1.857222 -2.125485 31 6 0 -2.830027 1.495393 0.668762 32 6 0 -2.086522 2.686346 0.938171 33 6 0 -2.644801 3.931301 0.615235 34 1 0 -2.065984 4.834051 0.789380 35 6 0 -3.938760 4.038585 0.112211 36 6 0 -4.706420 2.887873 -0.026467 37 1 0 -5.738841 2.966167 -0.361851 38 6 0 -4.188663 1.616010 0.254658 39 6 0 -0.773380 2.668885 1.696301 40 1 0 -0.160717 1.833448 1.267205 41 6 0 0.111297 3.916804 1.579635 42 1 0 0.248014 4.223003 0.539604 43 1 0 1.097171 3.700637 2.004975 44 1 0 -0.329940 4.752369 2.140836 45 6 0 -1.033288 2.357516 3.186973 46 1 0 -1.605409 3.185733 3.626927 47 1 0 -0.084369 2.255727 3.729275 48 1 0 -1.612658 1.435579 3.316731 49 6 0 -5.168588 0.447488 0.162031 50 1 0 -4.636554 -0.481642 0.354001 51 6 0 -6.241864 0.580991 1.262515 52 1 0 -5.777006 0.640269 2.255308 53 1 0 -6.912555 -0.289081 1.241073 54 1 0 -6.845836 1.486287 1.113610 55 6 0 -5.817143 0.302880 -1.227192 56 1 0 -6.396245 1.197607 -1.493453 57 1 0 -6.501768 -0.555892 -1.226599 58 1 0 -5.056917 0.135739 -1.996335 59 6 0 2.742549 -1.637619 -0.387920 60 6 0 4.019251 -1.468110 -0.986772 61 6 0 4.991253 -2.464944 -0.814634 62 1 0 5.977474 -2.315612 -1.251508 63 6 0 4.716089 -3.634727 -0.115017 64 6 0 3.422205 -3.856060 0.359756 65 1 0 3.187697 -4.803194 0.838936 66 6 0 2.420288 -2.889401 0.210801 67 6 0 4.372711 -0.294231 -1.901502 68 1 0 3.489798 0.340146 -2.008514 69 6 0 5.512199 0.582109 -1.352262 70 1 0 5.238296 1.031903 -0.392942 71 1 0 5.739639 1.390617 -2.060557 72 1 0 6.425380 -0.013061 -1.212358 73 6 0 4.710437 -0.805313 -3.318744 74 1 0 5.617685 -1.423890 -3.311918 75 1 0 4.883716 0.046130 -3.991616 76 1 0 3.887593 -1.409734 -3.721797 77 6 0 0.978992 -3.261379 0.533203 78 1 0 0.476114 -2.362564 0.960911 79 6 0 0.243853 -3.598443 -0.779356 80 1 0 0.322409 -2.774490 -1.497538 81 1 0 -0.818229 -3.792115 -0.602702 82 1 0 0.701895 -4.491762 -1.226415 83 6 0 0.790564 -4.366713 1.580659 84 1 0 1.121328 -5.338402 1.190062 85 1 0 -0.272029 -4.456244 1.832872 86 1 0 1.355716 -4.148977 2.495609 87 6 0 2.478513 1.242049 0.118702 88 6 0 2.422837 2.418605 -0.685999 89 6 0 3.069317 3.584932 -0.260343 90 1 0 3.016168 4.474499 -0.885422 91 6 0 3.782742 3.621898 0.932995 92 6 0 3.861157 2.471577 1.710635 93 1 0 4.439234 2.489148 2.632423 94 6 0 3.228557 1.275258 1.334719 95 6 0 1.724001 2.470429 -2.042084 96 1 0 1.396636 1.455282 -2.281652 97 6 0 0.470743 3.363167 -2.009076 98 1 0 -0.263077 2.999057 -1.281058 99 1 0 -0.009559 3.378012 -2.996415 100 1 0 0.735553 4.396632 -1.744803 101 6 0 2.682651 2.915866 -3.164775 102 1 0 2.999687 3.959206 -3.032690 103 1 0 2.177684 2.837375 -4.137412 104 1 0 3.580868 2.286539 -3.186542 105 6 0 3.462064 0.080391 2.261179 106 1 0 2.877099 -0.769351 1.905275 107 6 0 4.941732 -0.358958 2.236616 108 1 0 5.254187 -0.634031 1.225837 109 1 0 5.079867 -1.230791 2.890161 110 1 0 5.590815 0.450047 2.599306 111 6 0 3.028462 0.372542 3.712755 112 1 0 3.644641 1.163616 4.160838 113 1 0 3.147428 -0.533339 4.322709 114 1 0 1.977024 0.681518 3.757724 115 32 0 0.190602 -0.267111 1.567925 116 1 0 4.281081 4.536513 1.251048 117 1 0 -4.045733 -3.355605 -3.459245 118 1 0 -4.354919 5.015000 -0.129888 119 1 0 5.488228 -4.389268 0.025910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760138 0.0494035 0.0413577 Leave Link 202 at Fri Feb 5 17:02:38 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -396.93441 -76.24932 -76.24254 -49.24477 -43.90189 Alpha occ. eigenvalues -- -43.89942 -43.89864 -9.92394 -9.92187 -9.91982 Alpha occ. eigenvalues -- -9.91446 -9.91257 -9.91256 -9.91162 -9.91026 Alpha occ. eigenvalues -- -9.90868 -9.90867 -9.90858 -9.90792 -9.90737 Alpha occ. eigenvalues -- -9.90719 -9.90367 -9.90099 -9.90049 -9.90036 Alpha occ. eigenvalues -- -9.90018 -9.89881 -9.89810 -9.89724 -9.89609 Alpha occ. eigenvalues -- -9.89550 -9.89543 -9.89521 -9.89341 -9.89305 Alpha occ. eigenvalues -- -9.89300 -9.89288 -9.89265 -9.89211 -9.89203 Alpha occ. eigenvalues -- -9.89074 -9.89008 -9.88763 -9.88686 -9.88606 Alpha occ. eigenvalues -- -9.88485 -9.88385 -9.88313 -9.88310 -9.88265 Alpha occ. eigenvalues -- -9.87900 -9.87863 -9.87853 -9.87568 -9.87455 Alpha occ. eigenvalues -- -6.32328 -6.31600 -5.98504 -4.54785 -4.54669 Alpha occ. eigenvalues -- -4.54262 -4.54079 -4.53910 -4.53538 -4.21260 Alpha occ. eigenvalues -- -4.20486 -4.20211 -1.11171 -1.11012 -1.10782 Alpha occ. eigenvalues -- -1.10277 -1.10197 -0.78838 -0.78717 -0.78236 Alpha occ. eigenvalues -- -0.78170 -0.74368 -0.74126 -0.73865 -0.73636 Alpha occ. eigenvalues -- -0.71603 -0.71508 -0.71291 -0.71101 -0.67962 Alpha occ. eigenvalues -- -0.67791 -0.66522 -0.66390 -0.65436 -0.65328 Alpha occ. eigenvalues -- -0.65183 -0.65115 -0.62263 -0.62153 -0.61717 Alpha occ. eigenvalues -- -0.61615 -0.61273 -0.61167 -0.60903 -0.60536 Alpha occ. eigenvalues -- -0.58030 -0.57442 -0.56634 -0.56490 -0.56296 Alpha occ. eigenvalues -- -0.56248 -0.54578 -0.54398 -0.53441 -0.53163 Alpha occ. eigenvalues -- -0.52384 -0.52195 -0.49909 -0.49109 -0.48450 Alpha occ. eigenvalues -- -0.48185 -0.47934 -0.47766 -0.45692 -0.45045 Alpha occ. eigenvalues -- -0.44872 -0.43541 -0.43473 -0.43050 -0.42632 Alpha occ. eigenvalues -- -0.42561 -0.40789 -0.40510 -0.40341 -0.39822 Alpha occ. eigenvalues -- -0.39788 -0.39620 -0.39370 -0.39106 -0.39007 Alpha occ. eigenvalues -- -0.38925 -0.38765 -0.38650 -0.38494 -0.37994 Alpha occ. eigenvalues -- -0.37823 -0.37773 -0.37269 -0.36887 -0.36722 Alpha occ. eigenvalues -- -0.36260 -0.36126 -0.36069 -0.35944 -0.35651 Alpha occ. eigenvalues -- -0.35583 -0.35295 -0.34882 -0.34738 -0.34722 Alpha occ. eigenvalues -- -0.34437 -0.34299 -0.34031 -0.33959 -0.33880 Alpha occ. eigenvalues -- -0.33679 -0.33496 -0.33322 -0.33140 -0.32703 Alpha occ. eigenvalues -- -0.32608 -0.32507 -0.31954 -0.31811 -0.31626 Alpha occ. eigenvalues -- -0.31484 -0.31360 -0.31284 -0.31069 -0.30937 Alpha occ. eigenvalues -- -0.30574 -0.30385 -0.30295 -0.30050 -0.29813 Alpha occ. eigenvalues -- -0.29672 -0.29469 -0.29305 -0.29224 -0.29029 Alpha occ. eigenvalues -- -0.28888 -0.28546 -0.28385 -0.28235 -0.28038 Alpha occ. eigenvalues -- -0.27839 -0.27760 -0.27514 -0.27324 -0.27237 Alpha occ. eigenvalues -- -0.27173 -0.26865 -0.25519 -0.23767 -0.22878 Alpha occ. eigenvalues -- -0.22031 -0.21286 -0.21015 -0.20933 -0.20680 Alpha occ. eigenvalues -- -0.20498 -0.20050 -0.16241 -0.15645 Alpha virt. eigenvalues -- -0.10872 -0.04926 -0.04458 -0.04098 -0.03867 Alpha virt. eigenvalues -- -0.03519 -0.03147 -0.02958 -0.02795 -0.01584 Alpha virt. eigenvalues -- 0.00241 0.01830 0.02212 0.02586 0.02918 Alpha virt. eigenvalues -- 0.03490 0.03732 0.03760 0.04387 0.04503 Alpha virt. eigenvalues -- 0.04653 0.04761 0.05077 0.05398 0.05994 Alpha virt. eigenvalues -- 0.06110 0.06540 0.06737 0.06840 0.06968 Alpha virt. eigenvalues -- 0.07236 0.07598 0.07787 0.07948 0.08121 Alpha virt. eigenvalues -- 0.08308 0.08330 0.08444 0.08815 0.08918 Alpha virt. eigenvalues -- 0.09132 0.09409 0.09624 0.09781 0.09857 Alpha virt. eigenvalues -- 0.10149 0.10247 0.10492 0.10582 0.10983 Alpha virt. eigenvalues -- 0.11114 0.11347 0.11626 0.11839 0.12099 Alpha virt. eigenvalues -- 0.12180 0.12352 0.12702 0.12736 0.12905 Alpha virt. eigenvalues -- 0.13162 0.13239 0.13363 0.13489 0.13550 Alpha virt. eigenvalues -- 0.13829 0.13967 0.14187 0.14326 0.14513 Alpha virt. eigenvalues -- 0.14522 0.14663 0.14939 0.14991 0.15119 Alpha virt. eigenvalues -- 0.15356 0.15481 0.15750 0.16052 0.16174 Alpha virt. eigenvalues -- 0.16334 0.16463 0.16721 0.16855 0.16953 Alpha virt. eigenvalues -- 0.17046 0.17315 0.17425 0.17713 0.17938 Alpha virt. eigenvalues -- 0.18301 0.18527 0.18718 0.18874 0.19095 Alpha virt. eigenvalues -- 0.19542 0.19759 0.20045 0.20266 0.20560 Alpha virt. eigenvalues -- 0.20664 0.21188 0.21289 0.21387 0.21511 Alpha virt. eigenvalues -- 0.21795 0.21924 0.22242 0.22448 0.22545 Alpha virt. eigenvalues -- 0.22732 0.22964 0.23117 0.23301 0.23513 Alpha virt. eigenvalues -- 0.23585 0.23840 0.24185 0.24341 0.24661 Alpha virt. eigenvalues -- 0.24777 0.25275 0.25396 0.25490 0.25581 Alpha virt. eigenvalues -- 0.25665 0.26155 0.26451 0.27000 0.27189 Alpha virt. eigenvalues -- 0.27650 0.27667 0.27944 0.28072 0.28134 Alpha virt. eigenvalues -- 0.28722 0.28998 0.29181 0.29354 0.29523 Alpha virt. eigenvalues -- 0.29810 0.29887 0.30121 0.30323 0.30583 Alpha virt. eigenvalues -- 0.30763 0.30976 0.31378 0.31494 0.31748 Alpha virt. eigenvalues -- 0.32014 0.32336 0.32534 0.32658 0.32926 Alpha virt. eigenvalues -- 0.33305 0.33408 0.33578 0.33876 0.34073 Alpha virt. eigenvalues -- 0.34211 0.34338 0.34594 0.34939 0.35160 Alpha virt. eigenvalues -- 0.35451 0.35603 0.35645 0.36033 0.36140 Alpha virt. eigenvalues -- 0.36695 0.37261 0.37394 0.37510 0.37710 Alpha virt. eigenvalues -- 0.37968 0.38143 0.38503 0.38722 0.39044 Alpha virt. eigenvalues -- 0.39474 0.39552 0.39827 0.40042 0.40129 Alpha virt. eigenvalues -- 0.40330 0.40526 0.40760 0.41186 0.41354 Alpha virt. eigenvalues -- 0.41628 0.41767 0.41794 0.42018 0.42176 Alpha virt. eigenvalues -- 0.42583 0.42764 0.42850 0.43116 0.43277 Alpha virt. eigenvalues -- 0.43390 0.43546 0.44061 0.44167 0.44456 Alpha virt. eigenvalues -- 0.44559 0.44956 0.45231 0.45385 0.45451 Alpha virt. eigenvalues -- 0.45641 0.45786 0.46132 0.46239 0.46297 Alpha virt. eigenvalues -- 0.46845 0.46971 0.47166 0.47353 0.47642 Alpha virt. eigenvalues -- 0.47674 0.47982 0.48261 0.48349 0.48485 Alpha virt. eigenvalues -- 0.48799 0.49082 0.49293 0.49595 0.49666 Alpha virt. eigenvalues -- 0.50084 0.50164 0.50410 0.50583 0.50649 Alpha virt. eigenvalues -- 0.50791 0.51058 0.51266 0.51475 0.51626 Alpha virt. eigenvalues -- 0.51770 0.51952 0.52055 0.52193 0.52366 Alpha virt. eigenvalues -- 0.52481 0.52748 0.52841 0.52994 0.53112 Alpha virt. eigenvalues -- 0.53375 0.53455 0.53696 0.53786 0.53855 Alpha virt. eigenvalues -- 0.54029 0.54175 0.54558 0.54653 0.54710 Alpha virt. eigenvalues -- 0.55099 0.55354 0.55526 0.55713 0.55779 Alpha virt. eigenvalues -- 0.56074 0.56149 0.56274 0.56523 0.56614 Alpha virt. eigenvalues -- 0.56790 0.56941 0.57132 0.57227 0.57272 Alpha virt. eigenvalues -- 0.57566 0.57844 0.57940 0.57970 0.58217 Alpha virt. eigenvalues -- 0.58314 0.58394 0.58533 0.58840 0.58940 Alpha virt. eigenvalues -- 0.59016 0.59344 0.59559 0.59692 0.59867 Alpha virt. eigenvalues -- 0.59975 0.60096 0.60433 0.60607 0.60700 Alpha virt. eigenvalues -- 0.60751 0.61131 0.61242 0.61514 0.61661 Alpha virt. eigenvalues -- 0.61759 0.61955 0.62238 0.62360 0.62617 Alpha virt. eigenvalues -- 0.62732 0.62917 0.63090 0.63302 0.63872 Alpha virt. eigenvalues -- 0.64053 0.64271 0.64482 0.64630 0.64760 Alpha virt. eigenvalues -- 0.65105 0.65450 0.65649 0.66085 0.66240 Alpha virt. eigenvalues -- 0.66464 0.66657 0.66817 0.67211 0.67485 Alpha virt. eigenvalues -- 0.67726 0.67998 0.68203 0.68336 0.68447 Alpha virt. eigenvalues -- 0.68760 0.69227 0.69519 0.69830 0.69908 Alpha virt. eigenvalues -- 0.70181 0.70421 0.70588 0.70739 0.70888 Alpha virt. eigenvalues -- 0.71345 0.71384 0.71520 0.71806 0.72022 Alpha virt. eigenvalues -- 0.72345 0.72414 0.72726 0.72743 0.72944 Alpha virt. eigenvalues -- 0.73177 0.73411 0.74050 0.74243 0.74405 Alpha virt. eigenvalues -- 0.74473 0.74659 0.75016 0.75245 0.75411 Alpha virt. eigenvalues -- 0.75571 0.75717 0.76150 0.76216 0.76760 Alpha virt. eigenvalues -- 0.76856 0.77106 0.77236 0.77380 0.77634 Alpha virt. eigenvalues -- 0.77728 0.78046 0.78360 0.78823 0.78871 Alpha virt. eigenvalues -- 0.79259 0.79754 0.80142 0.80386 0.80654 Alpha virt. eigenvalues -- 0.80747 0.80979 0.81138 0.81541 0.81815 Alpha virt. eigenvalues -- 0.81967 0.82058 0.82310 0.82673 0.83065 Alpha virt. eigenvalues -- 0.83097 0.83844 0.84248 0.84659 0.84951 Alpha virt. eigenvalues -- 0.85004 0.85266 0.85435 0.85755 0.86244 Alpha virt. eigenvalues -- 0.86423 0.86489 0.87009 0.87557 0.87660 Alpha virt. eigenvalues -- 0.88016 0.88142 0.88338 0.88591 0.88854 Alpha virt. eigenvalues -- 0.89213 0.89300 0.89681 0.90107 0.90361 Alpha virt. eigenvalues -- 0.90471 0.90720 0.91061 0.91142 0.91554 Alpha virt. eigenvalues -- 0.92051 0.92396 0.92775 0.92954 0.93236 Alpha virt. eigenvalues -- 0.93665 0.94046 0.94404 0.94470 0.94891 Alpha virt. eigenvalues -- 0.94965 0.95113 0.95638 0.95856 0.95932 Alpha virt. eigenvalues -- 0.96407 0.96575 0.96966 0.97105 0.97593 Alpha virt. eigenvalues -- 0.97893 0.98060 0.98591 0.98698 0.99017 Alpha virt. eigenvalues -- 0.99396 0.99766 0.99973 1.00082 1.00668 Alpha virt. eigenvalues -- 1.00844 1.01341 1.01555 1.02168 1.02226 Alpha virt. eigenvalues -- 1.02587 1.02948 1.03125 1.03467 1.03706 Alpha virt. eigenvalues -- 1.03932 1.04133 1.04654 1.04779 1.04807 Alpha virt. eigenvalues -- 1.05236 1.05476 1.05654 1.05819 1.06071 Alpha virt. eigenvalues -- 1.06279 1.06615 1.06929 1.07543 1.07982 Alpha virt. eigenvalues -- 1.08403 1.08818 1.08860 1.09142 1.09490 Alpha virt. eigenvalues -- 1.09668 1.10078 1.10371 1.10417 1.10644 Alpha virt. eigenvalues -- 1.10956 1.11278 1.11787 1.12022 1.12093 Alpha virt. eigenvalues -- 1.12388 1.12784 1.12849 1.13106 1.13452 Alpha virt. eigenvalues -- 1.13534 1.13801 1.14110 1.14390 1.14493 Alpha virt. eigenvalues -- 1.14664 1.14805 1.14941 1.15290 1.15755 Alpha virt. eigenvalues -- 1.15824 1.16236 1.16472 1.16590 1.16725 Alpha virt. eigenvalues -- 1.17021 1.17268 1.17566 1.17596 1.17749 Alpha virt. eigenvalues -- 1.18446 1.18467 1.18685 1.18914 1.19019 Alpha virt. eigenvalues -- 1.19300 1.19519 1.19650 1.19914 1.20300 Alpha virt. eigenvalues -- 1.20338 1.20448 1.20707 1.21075 1.21240 Alpha virt. eigenvalues -- 1.21537 1.21849 1.22082 1.22292 1.22728 Alpha virt. eigenvalues -- 1.23118 1.23307 1.23450 1.23745 1.23852 Alpha virt. eigenvalues -- 1.24007 1.24196 1.24826 1.25067 1.25280 Alpha virt. eigenvalues -- 1.25510 1.25632 1.25876 1.26213 1.26633 Alpha virt. eigenvalues -- 1.26714 1.27137 1.27262 1.27599 1.27813 Alpha virt. eigenvalues -- 1.28121 1.28397 1.28427 1.28875 1.29150 Alpha virt. eigenvalues -- 1.29523 1.29756 1.30110 1.30330 1.30369 Alpha virt. eigenvalues -- 1.30503 1.30929 1.31119 1.31431 1.31667 Alpha virt. eigenvalues -- 1.32160 1.32358 1.32384 1.32739 1.33241 Alpha virt. eigenvalues -- 1.33417 1.33781 1.34003 1.34109 1.34559 Alpha virt. eigenvalues -- 1.34853 1.35145 1.35659 1.36131 1.36505 Alpha virt. eigenvalues -- 1.36853 1.36931 1.37310 1.37542 1.38099 Alpha virt. eigenvalues -- 1.38403 1.38491 1.39009 1.39691 1.39943 Alpha virt. eigenvalues -- 1.40248 1.40511 1.40916 1.41099 1.41547 Alpha virt. eigenvalues -- 1.42097 1.42382 1.42635 1.42934 1.43294 Alpha virt. eigenvalues -- 1.43375 1.43936 1.44229 1.44682 1.44829 Alpha virt. eigenvalues -- 1.45123 1.45462 1.45805 1.46257 1.46337 Alpha virt. eigenvalues -- 1.46619 1.46743 1.46866 1.47169 1.47625 Alpha virt. eigenvalues -- 1.47803 1.47996 1.48401 1.48553 1.49262 Alpha virt. eigenvalues -- 1.49392 1.49674 1.49915 1.50122 1.50566 Alpha virt. eigenvalues -- 1.51028 1.51068 1.51367 1.51745 1.52139 Alpha virt. eigenvalues -- 1.52391 1.53068 1.53267 1.53845 1.54363 Alpha virt. eigenvalues -- 1.54797 1.55149 1.55361 1.55880 1.56268 Alpha virt. eigenvalues -- 1.56799 1.56817 1.57466 1.58099 1.58499 Alpha virt. eigenvalues -- 1.58599 1.58834 1.59679 1.59912 1.60481 Alpha virt. eigenvalues -- 1.60751 1.61353 1.62063 1.63910 1.64117 Alpha virt. eigenvalues -- 1.65096 1.65158 1.65747 1.66220 1.66757 Alpha virt. eigenvalues -- 1.67250 1.67537 1.67852 1.68529 1.68636 Alpha virt. eigenvalues -- 1.68984 1.69293 1.69722 1.70038 1.71652 Alpha virt. eigenvalues -- 1.72400 1.72523 1.73159 1.73203 1.73726 Alpha virt. eigenvalues -- 1.74712 1.74885 1.75105 1.75628 1.75827 Alpha virt. eigenvalues -- 1.76238 1.76368 1.76929 1.77154 1.77339 Alpha virt. eigenvalues -- 1.77666 1.78237 1.78444 1.79015 1.79212 Alpha virt. eigenvalues -- 1.79288 1.79725 1.80396 1.80812 1.81162 Alpha virt. eigenvalues -- 1.81349 1.81744 1.82208 1.82970 1.83266 Alpha virt. eigenvalues -- 1.83399 1.83792 1.84396 1.84577 1.84925 Alpha virt. eigenvalues -- 1.85449 1.85655 1.85858 1.86323 1.86578 Alpha virt. eigenvalues -- 1.86667 1.87192 1.87784 1.88078 1.88266 Alpha virt. eigenvalues -- 1.88576 1.89359 1.89515 1.89663 1.89849 Alpha virt. eigenvalues -- 1.90544 1.90716 1.91124 1.91831 1.92376 Alpha virt. eigenvalues -- 1.92463 1.93188 1.93706 1.94415 1.94903 Alpha virt. eigenvalues -- 1.95257 1.95307 1.95758 1.96450 1.96903 Alpha virt. eigenvalues -- 1.97622 1.98687 1.99941 2.00596 2.00889 Alpha virt. eigenvalues -- 2.02613 2.02871 2.03507 2.03754 2.04139 Alpha virt. eigenvalues -- 2.04750 2.05356 2.05575 2.05973 2.06070 Alpha virt. eigenvalues -- 2.06541 2.06686 2.07255 2.07475 2.08038 Alpha virt. eigenvalues -- 2.09015 2.09090 2.09775 2.10100 2.10828 Alpha virt. eigenvalues -- 2.10911 2.11206 2.11759 2.12084 2.12650 Alpha virt. eigenvalues -- 2.12933 2.13194 2.13532 2.13872 2.14310 Alpha virt. eigenvalues -- 2.14755 2.15460 2.15572 2.15939 2.16057 Alpha virt. eigenvalues -- 2.16285 2.16516 2.16898 2.17163 2.17371 Alpha virt. eigenvalues -- 2.17649 2.18077 2.18555 2.18914 2.19040 Alpha virt. eigenvalues -- 2.19485 2.19745 2.20075 2.20359 2.20589 Alpha virt. eigenvalues -- 2.20874 2.21119 2.21369 2.21906 2.21974 Alpha virt. eigenvalues -- 2.22243 2.22708 2.22991 2.23681 2.24077 Alpha virt. eigenvalues -- 2.24457 2.24905 2.25086 2.25277 2.25436 Alpha virt. eigenvalues -- 2.25800 2.26112 2.26285 2.26412 2.26951 Alpha virt. eigenvalues -- 2.27177 2.27484 2.27721 2.27964 2.28355 Alpha virt. eigenvalues -- 2.28534 2.28682 2.28766 2.28998 2.29730 Alpha virt. eigenvalues -- 2.29915 2.30030 2.30538 2.31023 2.31133 Alpha virt. eigenvalues -- 2.31653 2.32188 2.32420 2.32838 2.33154 Alpha virt. eigenvalues -- 2.33580 2.34405 2.34561 2.34730 2.35156 Alpha virt. eigenvalues -- 2.35622 2.35838 2.36072 2.36347 2.36534 Alpha virt. eigenvalues -- 2.37055 2.37240 2.37654 2.38878 2.39027 Alpha virt. eigenvalues -- 2.39474 2.40183 2.40421 2.40576 2.41664 Alpha virt. eigenvalues -- 2.41899 2.42223 2.42737 2.43320 2.43541 Alpha virt. eigenvalues -- 2.44256 2.44529 2.45232 2.45771 2.45998 Alpha virt. eigenvalues -- 2.46222 2.48554 2.49538 2.49711 2.50158 Alpha virt. eigenvalues -- 2.50735 2.50886 2.51758 2.52134 2.52283 Alpha virt. eigenvalues -- 2.52474 2.53162 2.53215 2.53658 2.53880 Alpha virt. eigenvalues -- 2.54173 2.54437 2.55036 2.55440 2.55696 Alpha virt. eigenvalues -- 2.55895 2.56442 2.56611 2.57382 2.58336 Alpha virt. eigenvalues -- 2.58573 2.59165 2.59401 2.59751 2.60561 Alpha virt. eigenvalues -- 2.60725 2.60953 2.61051 2.61368 2.61634 Alpha virt. eigenvalues -- 2.62045 2.62657 2.62884 2.63400 2.63574 Alpha virt. eigenvalues -- 2.64261 2.64667 2.65028 2.65177 2.65335 Alpha virt. eigenvalues -- 2.65560 2.66077 2.66612 2.66954 2.67336 Alpha virt. eigenvalues -- 2.67536 2.68267 2.68641 2.68746 2.68993 Alpha virt. eigenvalues -- 2.69386 2.69610 2.70383 2.70860 2.71909 Alpha virt. eigenvalues -- 2.72385 2.72465 2.73526 2.74322 2.74502 Alpha virt. eigenvalues -- 2.75645 2.76478 2.76805 2.77077 2.77711 Alpha virt. eigenvalues -- 2.78073 2.78098 2.78550 2.79085 2.79295 Alpha virt. eigenvalues -- 2.79753 2.80225 2.80533 2.80763 2.80857 Alpha virt. eigenvalues -- 2.81344 2.82207 2.82659 2.83098 2.83682 Alpha virt. eigenvalues -- 2.83740 2.84004 2.85791 2.86518 2.86737 Alpha virt. eigenvalues -- 2.88186 2.88470 2.88864 2.89750 2.90218 Alpha virt. eigenvalues -- 2.91032 2.91165 2.91825 2.92441 2.92616 Alpha virt. eigenvalues -- 2.92951 2.93855 2.94269 2.95005 2.95502 Alpha virt. eigenvalues -- 2.95787 2.96642 2.97372 2.97782 2.98057 Alpha virt. eigenvalues -- 2.98665 2.98728 2.99281 2.99682 3.00271 Alpha virt. eigenvalues -- 3.00367 3.01231 3.01808 3.02450 3.02746 Alpha virt. eigenvalues -- 3.03181 3.03298 3.04393 3.04935 3.06045 Alpha virt. eigenvalues -- 3.06596 3.07566 3.07854 3.07917 3.08338 Alpha virt. eigenvalues -- 3.08487 3.09154 3.09537 3.09720 3.10152 Alpha virt. eigenvalues -- 3.10574 3.11173 3.11631 3.12291 3.12685 Alpha virt. eigenvalues -- 3.13031 3.13541 3.14065 3.14529 3.14760 Alpha virt. eigenvalues -- 3.15088 3.15353 3.15473 3.15949 3.16176 Alpha virt. eigenvalues -- 3.16585 3.16896 3.17089 3.17531 3.17645 Alpha virt. eigenvalues -- 3.17973 3.18014 3.18591 3.18984 3.19400 Alpha virt. eigenvalues -- 3.19435 3.19927 3.20125 3.20329 3.20863 Alpha virt. eigenvalues -- 3.21057 3.21137 3.21630 3.22182 3.22418 Alpha virt. eigenvalues -- 3.22618 3.22815 3.23152 3.23281 3.23864 Alpha virt. eigenvalues -- 3.23966 3.24283 3.24869 3.24981 3.25424 Alpha virt. eigenvalues -- 3.25673 3.25927 3.26223 3.26674 3.26805 Alpha virt. eigenvalues -- 3.27370 3.27497 3.28096 3.28439 3.28741 Alpha virt. eigenvalues -- 3.28977 3.29132 3.29916 3.30132 3.30593 Alpha virt. eigenvalues -- 3.31224 3.31495 3.31957 3.32299 3.32661 Alpha virt. eigenvalues -- 3.33570 3.34659 3.34767 3.35396 3.35486 Alpha virt. eigenvalues -- 3.35986 3.36040 3.36437 3.36990 3.37367 Alpha virt. eigenvalues -- 3.37911 3.38099 3.38958 3.39108 3.39590 Alpha virt. eigenvalues -- 3.39891 3.40124 3.40425 3.40537 3.40890 Alpha virt. eigenvalues -- 3.41109 3.41667 3.41829 3.42177 3.42413 Alpha virt. eigenvalues -- 3.42744 3.42906 3.43136 3.43579 3.43777 Alpha virt. eigenvalues -- 3.43914 3.44266 3.44575 3.44640 3.44786 Alpha virt. eigenvalues -- 3.45189 3.45299 3.45359 3.45689 3.46078 Alpha virt. eigenvalues -- 3.46337 3.46635 3.46886 3.47142 3.47425 Alpha virt. eigenvalues -- 3.47868 3.48045 3.48261 3.48491 3.49091 Alpha virt. eigenvalues -- 3.49163 3.49308 3.49668 3.50048 3.50106 Alpha virt. eigenvalues -- 3.50368 3.50705 3.51250 3.51390 3.51572 Alpha virt. eigenvalues -- 3.51709 3.51939 3.52253 3.52413 3.52590 Alpha virt. eigenvalues -- 3.52945 3.53199 3.53517 3.53643 3.53777 Alpha virt. eigenvalues -- 3.54126 3.54318 3.54772 3.54785 3.55448 Alpha virt. eigenvalues -- 3.55586 3.55957 3.56045 3.56170 3.56449 Alpha virt. eigenvalues -- 3.56882 3.57156 3.57648 3.57924 3.58385 Alpha virt. eigenvalues -- 3.58705 3.58900 3.59270 3.59431 3.59788 Alpha virt. eigenvalues -- 3.60028 3.60165 3.60570 3.60769 3.61004 Alpha virt. eigenvalues -- 3.61626 3.61705 3.62165 3.62517 3.62708 Alpha virt. eigenvalues -- 3.63095 3.63174 3.63361 3.63728 3.64046 Alpha virt. eigenvalues -- 3.64428 3.64707 3.64989 3.65338 3.65465 Alpha virt. eigenvalues -- 3.65669 3.66318 3.66572 3.66929 3.67030 Alpha virt. eigenvalues -- 3.67528 3.67706 3.68042 3.68252 3.68515 Alpha virt. eigenvalues -- 3.68673 3.68940 3.69365 3.69537 3.69885 Alpha virt. eigenvalues -- 3.70143 3.70356 3.70659 3.70870 3.71014 Alpha virt. eigenvalues -- 3.71280 3.71320 3.71412 3.71757 3.72447 Alpha virt. eigenvalues -- 3.72722 3.72994 3.73091 3.73771 3.73989 Alpha virt. eigenvalues -- 3.74862 3.75082 3.75734 3.76196 3.76787 Alpha virt. eigenvalues -- 3.76889 3.77796 3.78497 3.79098 3.79409 Alpha virt. eigenvalues -- 3.79726 3.80010 3.80197 3.81048 3.81552 Alpha virt. eigenvalues -- 3.81810 3.82268 3.82842 3.84011 3.84157 Alpha virt. eigenvalues -- 3.84275 3.84660 3.84954 3.85709 3.86240 Alpha virt. eigenvalues -- 3.86639 3.86956 3.87495 3.87748 3.88086 Alpha virt. eigenvalues -- 3.88291 3.88637 3.90589 3.90954 3.91328 Alpha virt. eigenvalues -- 3.92187 3.92653 3.93268 3.93857 3.94048 Alpha virt. eigenvalues -- 3.94909 3.96002 3.97929 3.98828 3.99224 Alpha virt. eigenvalues -- 3.99444 4.00970 4.01575 4.03266 4.03897 Alpha virt. eigenvalues -- 4.04244 4.05014 4.05862 4.06509 4.07479 Alpha virt. eigenvalues -- 4.08288 4.08492 4.08757 4.09875 4.10679 Alpha virt. eigenvalues -- 4.10854 4.12086 4.12430 4.12513 4.12778 Alpha virt. eigenvalues -- 4.12873 4.12968 4.13081 4.13367 4.13638 Alpha virt. eigenvalues -- 4.13758 4.14122 4.14691 4.15107 4.15416 Alpha virt. eigenvalues -- 4.15660 4.16070 4.16915 4.17341 4.17705 Alpha virt. eigenvalues -- 4.17966 4.18085 4.18642 4.18890 4.19364 Alpha virt. eigenvalues -- 4.19507 4.19724 4.20251 4.20672 4.21700 Alpha virt. eigenvalues -- 4.22205 4.22558 4.23355 4.23657 4.24184 Alpha virt. eigenvalues -- 4.24438 4.25144 4.26906 4.27787 4.28427 Alpha virt. eigenvalues -- 4.30508 4.31297 4.31816 4.32742 4.33747 Alpha virt. eigenvalues -- 4.35852 4.36685 4.37056 4.37654 4.39246 Alpha virt. eigenvalues -- 4.39773 4.40119 4.40848 4.41074 4.41156 Alpha virt. eigenvalues -- 4.41272 4.42901 4.43823 4.45180 4.45486 Alpha virt. eigenvalues -- 4.46886 4.49065 4.52643 4.52909 4.53268 Alpha virt. eigenvalues -- 4.53956 4.57136 4.58300 4.58703 4.59202 Alpha virt. eigenvalues -- 4.60598 4.70314 4.72005 4.73125 4.73226 Alpha virt. eigenvalues -- 4.73949 4.79341 4.80292 4.80961 4.81603 Alpha virt. eigenvalues -- 4.81900 5.16068 5.16320 5.16613 5.16724 Alpha virt. eigenvalues -- 5.86451 7.27702 7.36116 13.94522 13.98670 Alpha virt. eigenvalues -- 14.12788 14.14716 14.26833 14.29025 23.47467 Alpha virt. eigenvalues -- 23.48187 23.50369 23.52141 23.70366 23.70688 Alpha virt. eigenvalues -- 23.71056 23.71212 23.71658 23.72167 23.72662 Alpha virt. eigenvalues -- 23.73090 23.84142 23.84836 23.85280 23.85632 Alpha virt. eigenvalues -- 23.85799 23.85920 23.86122 23.86392 23.87098 Alpha virt. eigenvalues -- 23.87248 23.87494 23.87894 23.88221 23.88625 Alpha virt. eigenvalues -- 23.89430 23.89528 23.92005 23.92239 23.92642 Alpha virt. eigenvalues -- 23.93150 23.93577 23.93854 23.94120 23.94789 Alpha virt. eigenvalues -- 23.96112 23.96253 23.97042 23.97593 23.99513 Alpha virt. eigenvalues -- 24.00006 24.00483 24.00695 24.03813 24.04401 Alpha virt. eigenvalues -- 24.05768 24.06259 43.88951 163.14207 163.24106 Alpha virt. eigenvalues -- 223.55837 223.68533 223.75011 842.95275 Condensed to atoms (all electrons): Mulliken charges: 1 1 P -0.102352 2 P -0.153755 3 C -0.332067 4 C 0.103512 5 C -0.065145 6 H 0.036302 7 C -0.068777 8 C -0.058232 9 H 0.043204 10 C 0.178861 11 C -0.092345 12 H 0.072361 13 C -0.214087 14 H 0.123279 15 H 0.070688 16 H 0.075245 17 C -0.237375 18 H 0.081858 19 H 0.084944 20 H 0.085604 21 C -0.142266 22 H 0.079008 23 C -0.205970 24 H 0.110145 25 H 0.077211 26 H 0.064618 27 C -0.224338 28 H 0.064565 29 H 0.074759 30 H 0.126245 31 C -0.207651 32 C 0.104438 33 C -0.065005 34 H 0.045248 35 C -0.096712 36 C -0.040148 37 H 0.044547 38 C 0.078837 39 C -0.163773 40 H 0.085187 41 C -0.227763 42 H 0.093888 43 H 0.114022 44 H 0.082113 45 C -0.208300 46 H 0.085498 47 H 0.096311 48 H 0.114678 49 C -0.132666 50 H 0.096201 51 C -0.207204 52 H 0.088010 53 H 0.078583 54 H 0.073629 55 C -0.232087 56 H 0.068392 57 H 0.073384 58 H 0.112689 59 C -0.196653 60 C 0.130417 61 C -0.039166 62 H 0.042991 63 C -0.093248 64 C -0.067475 65 H 0.039950 66 C 0.075309 67 C -0.145864 68 H 0.092360 69 C -0.230254 70 H 0.127304 71 H 0.072782 72 H 0.069983 73 C -0.211504 74 H 0.074037 75 H 0.078892 76 H 0.087675 77 C -0.103718 78 H 0.026872 79 C -0.210340 80 H 0.113343 81 H 0.117763 82 H 0.078619 83 C -0.247603 84 H 0.085053 85 H 0.105930 86 H 0.091932 87 C -0.370182 88 C 0.199254 89 C -0.057524 90 H 0.039084 91 C -0.082476 92 C -0.055255 93 H 0.043605 94 C 0.184931 95 C -0.170295 96 H 0.105962 97 C -0.222107 98 H 0.131481 99 H 0.079708 100 H 0.074431 101 C -0.218322 102 H 0.071652 103 H 0.081110 104 H 0.092685 105 C -0.157727 106 H 0.093600 107 C -0.207825 108 H 0.114512 109 H 0.073481 110 H 0.066489 111 C -0.209192 112 H 0.069195 113 H 0.077589 114 H 0.108996 115 Ge 0.304821 116 H 0.041379 117 H 0.041356 118 H 0.040883 119 H 0.039265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.102352 2 P -0.153755 3 C -0.332067 4 C 0.103512 5 C -0.028843 7 C -0.027421 8 C -0.015028 10 C 0.178861 11 C -0.019984 13 C 0.055124 17 C 0.015030 21 C -0.063258 23 C 0.046003 27 C 0.041231 31 C -0.207651 32 C 0.104438 33 C -0.019758 35 C -0.055828 36 C 0.004400 38 C 0.078837 39 C -0.078585 41 C 0.062260 45 C 0.088187 49 C -0.036466 51 C 0.033017 55 C 0.022378 59 C -0.196653 60 C 0.130417 61 C 0.003826 63 C -0.053982 64 C -0.027525 66 C 0.075309 67 C -0.053504 69 C 0.039815 73 C 0.029100 77 C -0.076846 79 C 0.099386 83 C 0.035313 87 C -0.370182 88 C 0.199254 89 C -0.018440 91 C -0.041098 92 C -0.011650 94 C 0.184931 95 C -0.064332 97 C 0.063513 101 C 0.027125 105 C -0.064127 107 C 0.046657 111 C 0.046588 115 Ge 0.304821 Electronic spatial extent (au): = 30083.3768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1236 Y= 0.3133 Z= 0.0932 Tot= 0.3495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -340.8270 YY= -325.4779 ZZ= -344.6129 XY= 3.8768 XZ= 4.6171 YZ= -1.1418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8544 YY= 11.4947 ZZ= -7.6403 XY= 3.8768 XZ= 4.6171 YZ= -1.1418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7038 YYY= 4.1749 ZZZ= 31.1443 XYY= 0.7816 XXY= -14.2910 XXZ= 2.8663 XZZ= 3.9236 YZZ= -1.6508 YYZ= 31.2340 XYZ= -1.9239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22602.5939 YYYY= -12206.7464 ZZZZ= -7047.6484 XXXY= -90.4863 XXXZ= 77.9768 YYYX= 9.9407 YYYZ= -37.5826 ZZZX= 108.0696 ZZZY= 11.6950 XXYY= -5615.5916 XXZZ= -4991.5099 YYZZ= -3276.8004 XXYZ= 36.9522 YYXZ= 84.9321 ZZXY= 97.9280 N-N= 9.406853293184D+03 E-N=-2.974633903176D+04 KE= 4.617922628709D+03 Leave Link 601 at Fri Feb 5 17:02:39 2016, MaxMem= 2147483648 cpu: 8.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l9999.exe) 1\1\ RAL UV 2000-SLATER\FOpt\RB97D\6-311G(2d,p)/Auto\C48H68Ge1P2\KJI\0 5-Feb-2016\0\\#p opt=tight int=ultrafine b97d/6-311g(2d,p)/auto geom=c heckpoint 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 8 days 16 hours 20 minutes 23.0 seconds. File lengths (MBytes): RWF= 1940 Int= 0 D2E= 0 Chk= 570 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 5 17:02:44 2016.