Gaussian 09 GINC-KIMIK2086 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 16 16 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 131.05540960000002 1 1 AuxInfo=1/0/N:1;3;6;9;13;10;11;12;2;4;5;7;8;14;15;16/rA:16nC0N0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4238,-.1186,.5949;-.0689,-.0899,1.6265;-.6958,-.0546,2.9134;-1.3865,.7898,2.929;-1.2288,-.9956,3.0553;1.039,-.1523,-.7232;1.7735,.6572,-.789;1.5493,-1.113,-.8498;-.024,.0209,-1.8288;.5744,-.0111,-3.0091;-.9258,-.9618,-1.7576;-.6567,1.1878,-1.6793;.403,.1182,3.9785;-.0423,.1319,4.9513;1.0936,-.6965,3.9138;.9211,1.0392,3.8103; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7846.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 12 1 1 12 1 1 12 19 19 19 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 1.1437 1.4549 1.4318 1.0909 1.0908 1.54 1.0951 1.0951 1.5435 1.3237 1.3357 1.3358 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 3 3 14 14 15 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 108.0087 108.0362 108.1757 110.8832 110.7936 110.8193 108.7183 108.787 110.8041 109.2033 109.634 109.6642 108.9471 110.1363 110.1195 109.576 109.5711 108.4788 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 2 1 2 1 1 2 1 2 6 3 6 3 12 15 12 15 -1 -1 -2 -2 179.5176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.417 180.2403 180.1928 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4 4 4 5 5 5 13 13 13 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 10 11 12 10 11 12 10 11 12 74.191 -166.6988 -46.2143 -166.0662 -46.956 73.5286 -45.8766 73.2336 -166.2819 -179.1239 -59.1239 60.8761 62.6637 -177.3362 -57.3362 -60.8633 59.1367 179.1367 179.8019 -59.9869 59.607 59.7994 -179.9894 -60.3955 -60.0908 60.1204 179.7143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 80 100 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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= 206 RedAO= T EigKep= 1.58D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Berny optimization. local minimum Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00233 0.00238 0.02973 0.03260 0.04066 0.04390 0.04550 0.05186 0.05618 0.05835 0.06358 0.08003 0.08604 0.08727 0.08912 0.11853 0.12186 0.12801 0.15306 0.15925 0.16036 0.21482 0.22983 0.24927 0.24996 0.25182 0.28224 0.29743 0.34206 0.34232 0.34586 0.34716 0.36501 0.37048 0.37227 0.37443 0.37609 0.58153 0.58210 0.61044 1.39323 -4.85244166e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.16211 2.75061 2.73334 2.06503 2.06487 2.88239 2.06875 2.06898 2.91489 2.50300 2.52441 2.52470 2.06290 2.06238 2.06244 1.84386 1.84450 1.93626 1.90195 1.96512 1.96446 1.90069 1.89893 1.93167 1.90639 1.91337 1.91254 1.90215 1.92321 1.92287 1.91122 1.91128 1.89306 1.87845 1.94435 1.94359 1.88996 1.88960 1.91593 3.12872 3.12666 3.15480 3.13391 1.41243 -2.79145 -0.69107 -2.85418 -0.77486 1.32551 -0.72099 1.35832 -2.82448 -3.13656 -1.06720 1.07816 1.08430 -3.12953 -0.98417 -1.07385 0.99551 3.14087 -3.13691 -1.03935 1.04884 1.04935 -3.13628 -1.04809 -1.04269 1.05487 -3.14013 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00003 0.00004 -0.00005 0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00006 0.00006 0.00005 0.00002 0.00003 -0.00006 0.00014 -0.00005 0.00027 0.00026 0.00020 0.00035 0.00034 0.00028 0.00024 0.00023 0.00018 0.00005 0.00008 0.00001 0.00003 0.00006 -0.00001 0.00002 0.00005 -0.00002 0.00004 0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00007 -0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00008 -0.00005 0.00011 -0.00001 0.00001 0.00002 -0.00010 0.00003 -0.00004 -0.00004 0.00087 0.00090 0.00084 0.00082 0.00085 0.00079 0.00084 0.00087 0.00081 -0.00025 -0.00034 -0.00027 -0.00023 -0.00032 -0.00025 -0.00026 -0.00035 -0.00028 -0.00026 -0.00026 -0.00022 -0.00032 -0.00031 -0.00028 -0.00029 -0.00029 -0.00025 0.00000 0.00000 0.00009 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00003 0.00002 -0.00004 0.00003 0.00009 -0.00007 0.00003 0.00001 -0.00003 -0.00003 0.00009 -0.00007 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00008 -0.00013 0.00006 0.00005 0.00006 0.00004 -0.00007 -0.00003 0.00009 -0.00008 0.00114 0.00116 0.00104 0.00116 0.00118 0.00107 0.00109 0.00111 0.00099 -0.00020 -0.00026 -0.00026 -0.00020 -0.00026 -0.00026 -0.00025 -0.00030 -0.00030 -0.00022 -0.00022 -0.00020 -0.00030 -0.00030 -0.00027 -0.00028 -0.00028 -0.00025 2.16210 2.75061 2.73343 2.06501 2.06488 2.88239 2.06873 2.06899 2.91490 2.50300 2.52441 2.52469 2.06290 2.06241 2.06248 1.84383 1.84452 1.93622 1.90198 1.96521 1.96438 1.90072 1.89893 1.93164 1.90637 1.91345 1.91246 1.90216 1.92321 1.92289 1.91122 1.91125 1.89307 1.87837 1.94423 1.94364 1.89001 1.88966 1.91597 3.12865 3.12663 3.15489 3.13383 1.41357 -2.79029 -0.69002 -2.85301 -0.77368 1.32658 -0.71990 1.35943 -2.82349 -3.13676 -1.06746 1.07790 1.08410 -3.12979 -0.98443 -1.07409 0.99520 3.14057 -3.13713 -1.03957 1.04865 1.04905 -3.13658 -1.04836 -1.04297 1.05459 -3.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001412 0.000561 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.442048e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 1.1441 1.4556 1.4464 1.0928 1.0927 1.5253 1.0947 1.0949 1.5425 1.3245 1.3359 1.336 1.0916 1.0914 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 3 3 14 14 15 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 105.6453 105.6821 110.9393 108.9736 112.5931 112.5551 108.9014 108.8006 110.6765 109.2281 109.6278 109.5802 108.9853 110.1919 110.1721 109.5047 109.5085 108.4645 107.627 111.4032 111.3593 108.287 108.2659 109.7746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 1 2 1 2 1 6 3 6 12 15 12 -1 -1 -2 179.2624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1443 180.7565 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 4 4 4 5 5 5 13 13 13 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 10 11 12 10 11 12 10 11 80.9262 -159.938 -39.5952 -163.5322 -44.3965 75.9464 -41.3095 77.8262 -161.831 -179.7115 -61.146 61.774 62.1257 -179.3088 -56.3888 -61.5269 57.0385 179.9585 -179.7316 -59.5502 60.0943 60.1231 -179.6955 -60.051 -59.742 60.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0064731074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.05540960000002 AuxInfo=1/0/N:1;3;6;9;13;10;11;12;2;4;5;7;8;14;15;16/rA:16nC0N0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4238,-.1186,.5949;-.0689,-.0899,1.6266;-.6958,-.0545,2.9134;-1.3865,.7898,2.929;-1.2289,-.9956,3.0553;1.039,-.1523,-.7232;1.7735,.6572,-.789;1.5493,-1.113,-.8498;-.024,.0209,-1.8288;.5744,-.011,-3.0092;-.9258,-.9618,-1.7576;-.6567,1.1878,-1.6793;.403,.1182,3.9784;-.0423,.1319,4.9513;1.0936,-.6965,3.9138;.9211,1.0392,3.8103; 0.000000 1.143687 0.000000 2.575496 1.431829 0.000000 3.090394 2.050889 1.090947 0.000000 3.090993 2.051102 1.090766 1.796746 0.000000 1.454932 2.598592 4.030346 4.484296 4.486780 0.000000 2.082938 3.128537 4.506877 4.881290 5.150212 1.095078 0.000000 2.083853 3.130094 4.507987 5.149591 4.793885 1.095142 1.785346 0.000000 2.468658 3.457457 4.790147 5.008456 5.132211 1.543459 2.171939 2.172373 0.000000 3.608755 4.680797 6.057357 6.304607 6.403015 2.336941 2.610268 2.612930 1.323725 0.000000 2.840204 3.598208 4.763813 5.024391 4.822540 2.363431 3.293350 2.640660 1.335705 2.172829 0.000000 2.836524 3.592575 4.757890 4.682671 5.245089 2.363293 2.641997 3.293604 1.335835 2.172871 2.167863 0.000000 3.391925 2.407772 1.540000 2.180508 2.180695 4.752176 4.989756 5.112875 5.823772 6.990896 5.986178 5.854662 0.000000 4.388459 3.332238 2.148263 2.515826 2.504764 5.783589 6.043541 6.142908 6.781069 7.985582 6.854641 6.742196 1.070000 0.000000 3.434794 2.636445 2.148263 3.054477 2.494025 4.669122 4.940746 4.803378 5.894163 6.976118 6.026016 6.156022 1.070000 1.747303 0.000000 3.453497 2.650196 2.148263 2.482688 3.054869 4.688938 4.693219 5.171331 5.807753 6.908551 6.198108 5.713765 1.070000 1.747303 1.747303 0.000000 4.4046944 0.6445326 0.6327115 -10.64583 -10.56996 -10.55851 -10.46448 -1.59919 -1.50885 -1.50629 -1.33053 -1.14154 -1.10036 -0.97194 -0.95742 -0.87569 -0.86383 -0.85832 -0.83262 -0.80034 -0.79410 -0.75868 -0.74547 -0.72743 -0.72387 -0.68927 -0.68840 -0.67381 -0.66794 -0.66117 -0.64985 -0.62617 -0.62231 -0.16504 -0.15566 -0.09090 -0.05765 -0.04860 -0.04559 -0.02575 -0.01756 -0.01419 -0.00429 -0.00184 0.00155 0.00950 0.01313 0.02171 0.02734 0.02847 0.04764 0.06270 0.06880 0.08107 0.08146 0.09439 0.09619 0.10152 0.10982 0.11992 0.13880 0.14118 0.14613 0.15076 0.16529 0.17021 0.17079 0.18570 0.18750 0.19156 0.23783 0.23866 0.23989 0.25641 0.28379 0.29100 0.29443 0.30952 0.31124 0.31137 0.33695 0.34810 0.36714 0.38440 0.40119 0.47714 0.52181 0.55728 0.56964 0.57029 0.58471 0.60266 0.61867 0.64328 0.67199 0.67678 0.71512 0.72922 0.77021 0.80344 0.81382 0.83427 0.84320 0.87909 0.88695 0.95252 0.97150 0.98079 0.98950 1.01971 1.06774 1.08948 1.10024 1.16859 1.24696 1.26612 1.30630 1.32904 1.33478 1.38365 1.38635 1.42037 1.43496 1.50643 1.52706 1.53786 1.54335 1.55461 1.55719 1.57301 1.59568 1.59706 1.60799 1.61406 1.61808 1.64600 1.67447 1.73838 1.74933 1.75480 1.75564 1.76846 1.78549 1.79434 1.83216 1.88153 1.89743 1.93414 1.93597 1.96463 1.97070 1.98095 1.98637 2.00734 2.00889 2.03411 2.05235 2.05557 2.08478 2.10424 2.11524 2.19389 2.20255 2.20774 2.29626 2.29732 2.31548 2.32811 2.39080 2.43873 2.45999 2.52969 2.57252 2.65111 2.67339 2.68145 2.71696 2.75291 2.76922 2.82439 2.83223 2.94517 2.95873 3.00924 3.10031 3.12134 3.17346 3.19979 3.26472 3.30428 3.31937 3.36316 3.41918 3.46184 3.60611 4.17546 4.25624 4.41206 4.49302 4.69858 4.71999 5.44660 5.75471 6.27997 2.2136 -0.5708 6.8912 7.2604 -42.5525 -46.8415 -22.4231 -0.4688 -5.6853 0.2750 -5.2801 -9.5691 14.8493 -0.4688 -5.6853 0.2750 -1.0890 -0.6194 65.9449 0.7047 0.3423 -7.0224 -11.6932 0.4562 -6.9571 0.9295 -170.9268 -124.7802 -1312.0978 0.0878 -9.6770 -0.4581 -0.6369 -22.7024 0.4541 -43.5367 -288.5443 -292.5631 -0.8503 -5.4283 0.5391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.05540960000002 AuxInfo=1/0/N:1;3;6;9;13;10;11;12;2;4;5;7;8;14;15;16/rA:16nC0N0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4335,-.1435,.5771;-.0579,-.1173,1.61;-.658,-.0815,2.9256;-1.4006,.7194,2.889;-1.1728,-1.0383,3.0415;1.0363,-.1785,-.7473;1.7974,.6058,-.8114;1.5109,-1.1542,-.8933;-.0314,.0454,-1.8378;.551,.0014,-3.0266;-.97,-.9024,-1.7655;-.6172,1.2346,-1.6717;.3991,.1482,4.0009;-.1093,.1605,4.9669;1.1368,-.6559,4.0123;.901,1.1079,3.8663; 0.000000 1.144138 0.000000 2.590474 1.446419 0.000000 3.074624 2.034398 1.092765 0.000000 3.074785 2.034819 1.092683 1.778915 0.000000 1.455561 2.599607 4.046006 4.468477 4.469313 0.000000 2.085538 3.134965 4.523944 4.892106 5.135166 1.094734 0.000000 2.084356 3.130966 4.520947 5.127684 4.764320 1.094855 1.785106 0.000000 2.466467 3.451727 4.806038 4.966986 5.126847 1.542494 2.170754 2.170236 0.000000 3.608508 4.677907 6.074246 6.270395 6.393286 2.337306 2.612689 2.609175 1.324531 0.000000 2.834406 3.583685 4.772595 4.947727 4.813248 2.363530 3.292993 2.641814 1.335860 2.172658 0.000000 2.839072 3.593082 4.782091 4.656042 5.262028 2.363369 2.639344 3.292639 1.336014 2.172836 2.167940 0.000000 3.436369 2.448585 1.525296 2.191203 2.190675 4.801904 5.032152 5.185178 5.855411 7.030649 6.019134 5.864405 0.000000 4.433635 3.368722 2.127588 2.509491 2.505041 5.837738 6.100963 6.220571 6.806058 8.022252 6.869935 6.744050 1.091638 0.000000 3.543746 2.736517 2.175445 3.097087 2.534404 4.784606 5.029563 4.945097 6.006709 7.093792 6.154969 6.241723 1.091364 1.769293 0.000000 3.550126 2.740707 2.174925 2.530530 3.096354 4.791500 4.789162 5.305044 5.876617 6.989893 6.265759 5.743717 1.091397 1.769085 1.785547 0.000000 4.4077613 0.6393360 0.6285479 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 16 MxSgA2= 16. 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= 206 RedAO= T EigKep= 1.60D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 16 MxSgA2= 16. 1 8.70897849e-01 -2.24559201e-01 2.71119092e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 7 6 1 1 6 1 1 6 9 9 9 6 1 1 1 0.001003565 0.000050437 -0.000636411 -0.005949438 -0.000883487 -0.006315517 0.008899663 0.001876128 0.016244135 -0.002204584 -0.000939367 -0.004147186 -0.002108629 -0.000187638 -0.004163272 0.000496407 0.000055864 -0.000170147 0.000007976 -0.000176864 -0.000189176 -0.000181397 0.000153099 -0.000138744 0.000200956 -0.000134881 0.001273354 0.000033759 -0.000016416 -0.000530480 -0.000116968 0.000023596 -0.000159460 -0.000005000 0.000138099 -0.000156679 -0.011536408 -0.002080703 -0.016023248 -0.006964370 0.000130484 0.012697553 0.010543072 -0.011591429 0.002041308 0.007881397 0.013583081 0.000373969 0.016244135 0.005722119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -548.609748143926 -548.609755236565 -0.000007092638 -548.609755605781 -0.000000369216 -548.609755611449 -0.000000005668 -548.609755620943 -0.000000009494 -548.609755621260 -0.000000000317 -548.609755621276 -0.000000000017 -548.609755621265 0.000000000012 -548.609755621 8 5.442003768354e+02 -2.196522737219e+03 6.438768899400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459189904. IVT= 148774 IEndB= 148774 NGot= 2952790016 MDV= 2498034881 LenX= 2498034881 LenY= 2497992004 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2244.900S Mon Dec 9 10:27:00 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H C H H C F F F C H H H 0.424005 0.052720 -0.215501 0.239248 0.237673 -0.595561 0.294919 0.295216 0.861854 -0.257079 -0.248083 -0.249387 -0.458397 0.224847 0.195575 0.197952 1.00000 -10.64471 -10.56939 -10.56037 -10.47042 -1.59858 -1.50807 -1.50587 -1.32762 -1.14001 -1.09852 -0.97082 -0.95574 -0.87509 -0.86337 -0.85767 -0.82874 -0.79791 -0.79209 -0.75821 -0.74255 -0.72694 -0.72333 -0.68873 -0.68765 -0.67388 -0.66752 -0.66097 -0.64450 -0.63041 -0.61827 -0.16417 -0.15374 -0.09087 -0.05806 -0.04845 -0.04541 -0.02561 -0.01806 -0.01432 -0.00394 -0.00341 0.00160 0.00878 0.01300 0.02027 0.02738 0.02942 0.04691 0.06303 0.06743 0.08098 0.08165 0.09184 0.09426 0.09661 0.10626 0.12035 0.13903 0.13998 0.14410 0.14724 0.16587 0.16980 0.17598 0.18265 0.18614 0.18942 0.23575 0.23921 0.24038 0.25640 0.28037 0.29207 0.29432 0.31003 0.31140 0.31256 0.33697 0.34694 0.36785 0.38116 0.40007 0.47924 0.52236 0.55856 0.57064 0.57353 0.58507 0.60233 0.62293 0.64361 0.66905 0.67245 0.71408 0.72759 0.76921 0.80097 0.81558 0.83172 0.83920 0.87533 0.88356 0.94132 0.96717 0.98113 0.98942 1.02232 1.05376 1.08750 1.09523 1.16794 1.24265 1.27380 1.30567 1.33043 1.34061 1.38194 1.39303 1.40249 1.43432 1.50677 1.52781 1.53532 1.53902 1.54636 1.56044 1.57449 1.59630 1.59814 1.60664 1.61237 1.62262 1.65353 1.67484 1.73586 1.74987 1.75539 1.75705 1.76981 1.78318 1.79476 1.82666 1.87980 1.89459 1.93470 1.93669 1.96491 1.96537 1.98134 1.98335 1.99773 2.00627 2.03939 2.03979 2.05184 2.06961 2.10313 2.11445 2.17043 2.20001 2.20761 2.28992 2.29402 2.30700 2.32461 2.39097 2.43010 2.43972 2.52701 2.56776 2.63527 2.67462 2.70226 2.71610 2.74998 2.75405 2.78460 2.80451 2.93230 2.94310 3.00703 3.10051 3.12195 3.16973 3.18673 3.20516 3.30327 3.32240 3.36421 3.38342 3.42171 3.59893 4.17092 4.24785 4.40726 4.49153 4.68737 4.71836 5.44796 5.75268 6.28014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H C H H C F F F C H H H 0.421428 0.049687 -0.208586 0.236759 0.235016 -0.593950 0.294902 0.295058 0.860163 -0.257500 -0.248746 -0.249425 -0.458343 0.224099 0.198819 0.200621 1.00000 8.87204430e-01 -2.83432874e-01 2.71519731e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2550 -0.7204 6.9013 7.2961 -42.5814 -46.8787 -22.0146 -0.5012 -5.5150 0.2998 -5.4232 -9.7205 15.1437 -0.5012 -5.5150 0.2998 -1.1769 -2.0242 68.4636 0.7702 0.0494 -6.9455 -10.4592 0.0333 -6.9826 1.2491 -169.1585 -126.1848 -1321.7088 -0.0262 -11.9568 -0.3271 2.6169 -21.2636 3.7458 -43.9473 -290.5198 -295.4511 -0.2126 -5.4770 0.6907 0 -548.6097556 4.591E-9 1.13E-5 -4.0319937,-7.2269524,11.2589461,-0.3726578,-4.1002365,0.2229075 C01 [X(C5H7F3N1)] 0.8869858 -0.3012168 2.7237677 0.000003931 0.000003328 0.000003595 0.000008711 -0.000000285 -0.000017537 -0.000010511 -0.000001349 0.000010797 -0.000007231 -0.000022125 -0.000001000 0.000019267 -0.000018720 0.000013347 0.000000534 0.000020334 0.000002263 -0.000007231 0.000009213 -0.000001319 0.000009814 0.000009390 -0.000004594 -0.000009216 -0.000007767 0.000006141 -0.000008515 -0.000000083 -0.000002687 0.000005666 -0.000023733 0.000003319 -0.000017599 -0.000019452 -0.000005930 0.000008018 0.000016518 0.000011017 -0.000008074 0.000002931 -0.000001126 0.000015052 0.000004259 -0.000008982 -0.000002616 0.000027540 -0.000007304 131.05540960000002 AuxInfo=1/0/N:1;3;6;9;13;10;11;12;2;4;5;7;8;14;15;16/rA:16nC0N0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4335,-.1435,.5771;-.0579,-.1173,1.61;-.658,-.0815,2.9256;-1.4006,.7194,2.889;-1.1728,-1.0383,3.0415;1.0363,-.1785,-.7473;1.7974,.6058,-.8114;1.5109,-1.1542,-.8933;-.0314,.0454,-1.8378;.551,.0014,-3.0266;-.97,-.9024,-1.7655;-.6172,1.2346,-1.6717;.3991,.1482,4.0009;-.1093,.1605,4.9669;1.1368,-.6559,4.0123;.901,1.1079,3.8663; Gaussian 09 GINC-KIMIK2086 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.05540960000002 AuxInfo=1/0/N:1;3;6;9;13;10;11;12;2;4;5;7;8;14;15;16/rA:16nC0N0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4335,-.1435,.5771;-.0579,-.1173,1.61;-.658,-.0815,2.9256;-1.4006,.7194,2.889;-1.1728,-1.0383,3.0415;1.0363,-.1785,-.7473;1.7974,.6058,-.8114;1.5109,-1.1542,-.8933;-.0314,.0454,-1.8378;.551,.0014,-3.0266;-.97,-.9024,-1.7655;-.6172,1.2346,-1.6717;.3991,.1482,4.0009;-.1093,.1605,4.9669;1.1368,-.6559,4.0123;.901,1.1079,3.8663; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 12 1 1 12 1 1 12 19 19 19 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-7847.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 1.1441 1.4556 1.4464 1.0928 1.0927 1.5253 1.0947 1.0949 1.5425 1.3245 1.3359 1.336 1.0916 1.0914 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 3 3 14 14 15 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 105.6453 105.6821 110.9393 108.9736 112.5931 112.5551 108.9014 108.8006 110.6765 109.2281 109.6278 109.5802 108.9853 110.1919 110.1721 109.5047 109.5085 108.4645 107.627 111.4032 111.3593 108.287 108.2659 109.7746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 2 1 2 1 1 2 1 2 6 3 6 3 12 15 12 15 -1 -1 -2 -2 179.2624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1443 180.7565 179.5601 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4 4 4 5 5 5 13 13 13 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 10 11 12 10 11 12 10 11 12 80.9262 -159.938 -39.5952 -163.5322 -44.3965 75.9464 -41.3095 77.8262 -161.831 -179.7115 -61.146 61.774 62.1257 -179.3088 -56.3888 -61.5269 57.0385 179.9585 -179.7316 -59.5502 60.0943 60.1231 -179.6955 -60.051 -59.742 60.4394 -179.916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00120 0.00291 0.00324 0.02839 0.03180 0.03464 0.03777 0.04271 0.04486 0.04722 0.05384 0.05822 0.07227 0.08418 0.09688 0.09997 0.11662 0.11836 0.12275 0.13024 0.14223 0.17061 0.18247 0.22440 0.22983 0.23045 0.23994 0.27443 0.32178 0.33144 0.34621 0.34828 0.35259 0.35276 0.35387 0.35607 0.35676 0.40101 0.41162 0.41486 0.55555 1.41221 Angle between quadratic step and forces= 79.43 degrees. 1 2 0.00072793 0.00000025 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.16211 2.75061 2.73334 2.06503 2.06487 2.88239 2.06875 2.06898 2.91489 2.50300 2.52441 2.52470 2.06290 2.06238 2.06244 1.84386 1.84450 1.93626 1.90195 1.96512 1.96446 1.90069 1.89893 1.93167 1.90639 1.91337 1.91254 1.90215 1.92321 1.92287 1.91122 1.91128 1.89306 1.87845 1.94435 1.94359 1.88996 1.88960 1.91593 3.12872 3.12666 3.15480 3.13391 1.41243 -2.79145 -0.69107 -2.85418 -0.77486 1.32551 -0.72099 1.35832 -2.82448 -3.13656 -1.06720 1.07816 1.08430 -3.12953 -0.98417 -1.07385 0.99551 3.14087 -3.13691 -1.03935 1.04884 1.04935 -3.13628 -1.04809 -1.04269 1.05487 -3.14013 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00009 -0.00011 0.00004 0.00000 -0.00003 -0.00003 0.00010 -0.00008 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00010 -0.00014 0.00006 0.00006 0.00007 0.00005 -0.00008 -0.00003 0.00008 -0.00007 0.00148 0.00150 0.00138 0.00151 0.00153 0.00141 0.00141 0.00143 0.00130 -0.00019 -0.00026 -0.00025 -0.00022 -0.00029 -0.00028 -0.00023 -0.00030 -0.00029 -0.00019 -0.00020 -0.00019 -0.00028 -0.00029 -0.00028 -0.00025 -0.00027 -0.00025 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00009 -0.00011 0.00004 0.00000 -0.00003 -0.00003 0.00010 -0.00008 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00010 -0.00014 0.00006 0.00006 0.00007 0.00005 -0.00008 -0.00003 0.00008 -0.00007 0.00148 0.00150 0.00138 0.00151 0.00153 0.00141 0.00141 0.00143 0.00130 -0.00019 -0.00026 -0.00025 -0.00022 -0.00029 -0.00028 -0.00023 -0.00030 -0.00029 -0.00019 -0.00020 -0.00019 -0.00028 -0.00029 -0.00028 -0.00025 -0.00027 -0.00025 2.16211 2.75061 2.73340 2.06501 2.06488 2.88241 2.06873 2.06899 2.91490 2.50300 2.52442 2.52469 2.06291 2.06241 2.06248 1.84384 1.84454 1.93624 1.90197 1.96521 1.96434 1.90073 1.89893 1.93164 1.90636 1.91346 1.91245 1.90216 1.92318 1.92290 1.91122 1.91126 1.89307 1.87835 1.94421 1.94365 1.89002 1.88966 1.91598 3.12864 3.12663 3.15487 3.13384 1.41391 -2.78994 -0.68969 -2.85266 -0.77333 1.32692 -0.71958 1.35975 -2.82318 -3.13675 -1.06746 1.07791 1.08408 -3.12982 -0.98445 -1.07408 0.99521 3.14058 -3.13710 -1.03955 1.04866 1.04907 -3.13657 -1.04836 -1.04295 1.05460 -3.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001856 0.000728 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.810046e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0064428225 0.000000 1.144138 0.000000 2.590474 1.446419 0.000000 3.074624 2.034398 1.092765 0.000000 3.074785 2.034819 1.092683 1.778915 0.000000 1.455561 2.599607 4.046006 4.468477 4.469313 0.000000 2.085538 3.134965 4.523944 4.892106 5.135166 1.094734 0.000000 2.084356 3.130966 4.520947 5.127684 4.764320 1.094855 1.785106 0.000000 2.466467 3.451727 4.806038 4.966986 5.126847 1.542494 2.170754 2.170236 0.000000 3.608508 4.677907 6.074246 6.270395 6.393286 2.337306 2.612689 2.609175 1.324531 0.000000 2.834406 3.583685 4.772595 4.947727 4.813248 2.363530 3.292993 2.641814 1.335860 2.172658 0.000000 2.839072 3.593082 4.782091 4.656042 5.262028 2.363369 2.639344 3.292639 1.336014 2.172836 2.167940 0.000000 3.436369 2.448585 1.525296 2.191203 2.190675 4.801904 5.032152 5.185178 5.855411 7.030649 6.019134 5.864405 0.000000 4.433635 3.368722 2.127588 2.509491 2.505041 5.837738 6.100963 6.220571 6.806058 8.022252 6.869935 6.744050 1.091638 0.000000 3.543746 2.736517 2.175445 3.097087 2.534404 4.784606 5.029563 4.945097 6.006709 7.093792 6.154969 6.241723 1.091364 1.769293 0.000000 3.550126 2.740707 2.174925 2.530530 3.096354 4.791500 4.789162 5.305044 5.876617 6.989893 6.265759 5.743717 1.091397 1.769085 1.785547 0.000000 4.4077613 0.6393360 0.6285479 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= 206 RedAO= T EigKep= 1.60D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -548.609755621266 -548.609755621 1 5.442003769410e+02 -2.196522737054e+03 6.438768896693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459189904. IVT= 148774 IEndB= 148774 NGot= 2952790016 MDV= 2498034881 LenX= 2498034881 LenY= 2497992004 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789646 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=459046595. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.17D-14 1.96D-09 XBig12= 2.90D+01 2.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.17D-14 1.96D-09 XBig12= 1.94D+00 2.40D-01. 48 vectors produced by pass 2 Test12= 1.17D-14 1.96D-09 XBig12= 5.28D-02 3.73D-02. 48 vectors produced by pass 3 Test12= 1.17D-14 1.96D-09 XBig12= 3.56D-04 3.01D-03. 48 vectors produced by pass 4 Test12= 1.17D-14 1.96D-09 XBig12= 1.89D-06 2.56D-04. 48 vectors produced by pass 5 Test12= 1.17D-14 1.96D-09 XBig12= 1.09D-08 2.78D-05. 41 vectors produced by pass 6 Test12= 1.17D-14 1.96D-09 XBig12= 5.35D-11 2.35D-06. 6 vectors produced by pass 7 Test12= 1.17D-14 1.96D-09 XBig12= 2.73D-13 1.14D-07. 3 vectors produced by pass 8 Test12= 1.17D-14 1.96D-09 XBig12= 3.45D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 338 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.582 -0.085 48.564 -8.384 0.917 85.757 59.166 -0.077 54.506 -12.162 0.879 80.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1108.100S Mon Dec 9 10:29:20 2024 -10.64471 -10.56939 -10.56037 -10.47042 -1.59858 -1.50807 -1.50587 -1.32762 -1.14001 -1.09852 -0.97082 -0.95574 -0.87509 -0.86337 -0.85767 -0.82874 -0.79791 -0.79209 -0.75821 -0.74255 -0.72694 -0.72333 -0.68873 -0.68765 -0.67388 -0.66752 -0.66097 -0.64450 -0.63041 -0.61827 -0.16417 -0.15374 -0.09087 -0.05806 -0.04845 -0.04541 -0.02561 -0.01806 -0.01432 -0.00394 -0.00341 0.00160 0.00878 0.01300 0.02027 0.02738 0.02942 0.04691 0.06303 0.06743 0.08098 0.08165 0.09184 0.09426 0.09661 0.10626 0.12035 0.13903 0.13998 0.14410 0.14724 0.16587 0.16980 0.17598 0.18265 0.18614 0.18942 0.23575 0.23921 0.24038 0.25640 0.28037 0.29207 0.29432 0.31003 0.31140 0.31256 0.33697 0.34694 0.36785 0.38116 0.40007 0.47924 0.52236 0.55856 0.57064 0.57353 0.58507 0.60233 0.62293 0.64361 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0.236759 0.235016 -0.593950 0.294902 0.295058 0.860163 -0.257500 -0.248746 -0.249425 -0.458343 0.224099 0.198819 0.200621 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 10 11 12 13 C N C C C F F F C 0.421428 0.049687 0.263188 -0.003990 0.860163 -0.257500 -0.248746 -0.249425 0.165196 1.00000 8.87204673e-01 -2.83432538e-01 2.71519723e+00 5.35815185e+01 -8.49655717e-02 4.85639463e+01 -8.38420214e+00 9.17432351e-01 8.57572254e+01 0.0012 0.0013 0.0017 12.1361 17.5105 43.0562 52.0238 73.3634 86.6854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.9938 70.6039 83.2233 149.6673 192.0540 278.1916 302.0941 359.3798 422.4683 450.5872 508.7785 535.8519 544.9986 663.1652 757.0736 817.7299 855.5451 926.2788 974.1389 1072.6914 1128.1024 1171.9526 1173.3163 1229.3402 1266.7660 1319.2662 1324.5694 1377.4292 1384.7450 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