Gaussian 09 GINC-KIMIK2139 EGARCIAP opt freq EM64L-G09RevD.01 3-Jan-2025 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 28 28 (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) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2457,-4.0358,.1182;.2775,-3.3477,1.2387;.6496,-2.0296,1.1409;.507,-1.338,-.1083;-.0245,-2.0417,-1.2404;-.3905,-3.3591,-1.1166;.3811,-3.8753,2.1894;1.0539,-1.4922,2.0017;-.1326,-1.5128,-2.19;-.8004,-3.8948,-1.9755;.8584,-.0288,-.2143;2.2694,1.3445,-.6144;.4077,2.4293,-.1028;-.9459,2.3529,.2586;1.0182,3.6788,-.2644;-1.6759,3.5175,.4553;-1.4305,1.3802,.3847;.2804,4.8427,-.0652;2.0724,3.7426,-.5461;-1.0634,4.7629,.2937;-2.7296,3.4579,.7358;.7588,5.8162,-.1909;-1.6408,5.6768,.4491;1.2152,1.2145,-.3208;-.6148,-5.4771,.2287;-1.4216,-5.7458,-.4658;.2646,-6.0891,-.0382;-.9035,-5.7484,1.2525; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16568.inp" -scrdir="/scratch/" nprocshared=12 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 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 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 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 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 25 25 25 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 26 27 28 1.4152 1.4154 1.4919 1.3731 1.0922 1.435 1.0924 1.435 1.3597 1.3729 1.0924 1.0922 1.2979 1.1021 1.4031 1.4 1.4749 1.3885 1.094 1.3924 1.0931 1.3972 1.092 1.3932 1.0919 1.0922 1.0979 1.1041 1.0978 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|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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 25 25 25 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 26 27 28 27 28 28 119.7415 120.1674 120.0769 120.6963 119.3025 120.0009 119.8533 121.0893 119.0575 119.1565 120.4158 120.4243 119.8787 119.0134 121.1078 120.6734 119.3387 119.9878 119.9354 121.4225 118.6421 119.8685 120.3624 119.7689 119.8999 120.1586 119.9415 120.0461 119.8623 120.0916 120.0004 119.7749 120.2248 120.2497 119.8417 119.9086 113.4415 128.7883 117.7702 111.7985 108.6922 111.8973 107.2616 109.6427 107.3348 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|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 A46 A47 4 4 11 11 24 24 17 17 -1 -2 181.0111 estimate D2E/DX2|estimate D2E/DX2 179.9838 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 25 25 2 2 25 25 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 26 27 28 26 27 28 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 -0.141 179.6719 178.4929 -1.6943 0.2032 -179.6402 -178.432 1.7247 151.4128 -90.3779 27.981 -29.9579 88.2514 -153.3897 0.061 179.9877 -179.7506 0.1762 -0.0393 179.2919 -179.9675 -0.6363 0.1003 179.9609 -179.2308 0.6298 89.7558 -90.1796 -90.3419 89.7228 -0.1825 179.6599 179.96 -0.1977 -0.0195 179.8661 -179.9731 -0.0875 0.0409 -179.986 179.9958 -0.0311 -0.7436 179.3059 179.3022 -0.6482 -0.01 179.9536 -179.8964 0.0673 -0.0328 179.9413 179.9941 -0.0319 0.0183 179.9929 -179.9453 0.0293 0.0032 -179.9713 -179.9707 0.0547 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|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|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-06 148 168 0.10000e-02 0.10000e-05 F 28 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= 350 RedAO= T EigKep= 1.90D-06 NBF= 350 NBsUse= 348 1.00D-06 EigRej= 1.14D-07 NBFU= 348 Berny optimization. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00970 0.01197 0.01307 0.01633 0.01766 0.01781 0.01969 0.01993 0.02023 0.02120 0.02132 0.02141 0.02154 0.02165 0.02173 0.02181 0.02189 0.02209 0.02226 0.02402 0.02427 0.03662 0.06765 0.07537 0.08310 0.13054 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16015 0.16138 0.16277 0.20406 0.21977 0.22001 0.22156 0.23060 0.23574 0.24047 0.24560 0.25111 0.25534 0.32795 0.33424 0.33492 0.33926 0.34081 0.34434 0.34515 0.34536 0.34555 0.34560 0.34574 0.34577 0.34622 0.34966 0.36326 0.38723 0.39289 0.41774 0.42268 0.42445 0.42708 0.45750 0.46466 0.46667 0.47680 0.48610 0.52596 0.55905 0.69764 -1.18946325e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.67087 2.67123 2.82186 2.59208 2.05002 2.70952 2.05015 2.70965 2.56193 2.59196 2.05020 2.05002 2.44896 2.06752 2.64835 2.64248 2.78490 2.62188 2.05359 2.62919 2.05216 2.63826 2.04954 2.63073 2.04915 2.04980 2.06310 2.07451 2.06288 2.09229 2.09572 2.09491 2.10553 2.08267 2.09498 2.09041 2.11515 2.07762 2.08226 2.09790 2.10300 2.09006 2.07802 2.11510 2.10582 2.08243 2.09493 2.09502 2.12137 2.06679 2.09042 2.10261 2.09016 2.09215 2.09833 2.09270 2.09627 2.09038 2.09654 2.09425 2.08983 2.09911 2.09825 2.09282 2.09211 1.99062 2.24073 2.05183 1.95055 1.89827 1.95041 1.87402 1.91158 1.87583 3.15466 3.13210 -0.00370 3.13780 3.11333 -0.02836 0.00432 -3.13701 -3.11272 0.02914 2.64557 -1.57170 0.49637 -0.52062 1.54529 -2.66983 0.00251 -3.14111 -3.13899 0.00057 -0.00188 3.13306 -3.14149 -0.00654 0.00248 3.14109 -3.13244 0.00617 1.56338 -1.56896 -1.57761 1.57323 -0.00371 3.13761 3.14093 -0.00093 -0.00094 3.13932 3.14035 -0.00258 0.00175 3.14056 -3.13954 -0.00073 -0.03225 3.11265 3.10904 -0.02925 0.00005 3.13886 -3.14022 -0.00140 -0.00167 -3.14146 -3.14050 0.00290 0.00003 -3.14155 -3.13878 0.00282 0.00079 -3.14082 3.14057 -0.00103 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00010 0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00010 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00005 -0.00005 0.00005 0.00004 0.00004 0.00004 -0.00005 -0.00005 0.00066 0.00070 0.00065 0.00075 0.00079 0.00074 -0.00002 0.00002 -0.00002 0.00002 0.00010 -0.00005 0.00005 -0.00009 -0.00010 -0.00005 0.00004 0.00009 0.00007 -0.00002 -0.00006 -0.00014 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00038 -0.00043 -0.00037 -0.00042 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00009 0.00000 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00005 0.00008 -0.00004 -0.00005 0.00005 0.00004 0.00004 0.00004 -0.00005 -0.00005 0.00068 0.00073 0.00068 0.00077 0.00082 0.00076 -0.00002 0.00002 -0.00002 0.00002 0.00009 -0.00004 0.00005 -0.00008 -0.00010 -0.00005 0.00004 0.00009 0.00015 0.00009 -0.00002 -0.00008 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00045 -0.00046 -0.00044 -0.00045 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 2.67089 2.67123 2.82186 2.59209 2.05003 2.70953 2.05015 2.70967 2.56193 2.59198 2.05021 2.05003 2.44898 2.06754 2.64837 2.64248 2.78488 2.62189 2.05358 2.62921 2.05216 2.63827 2.04955 2.63074 2.04916 2.04981 2.06309 2.07450 2.06288 2.09230 2.09568 2.09494 2.10553 2.08267 2.09499 2.09040 2.11514 2.07764 2.08226 2.09794 2.10296 2.09006 2.07802 2.11510 2.10581 2.08244 2.09494 2.09503 2.12136 2.06679 2.09041 2.10261 2.09017 2.09215 2.09834 2.09270 2.09627 2.09037 2.09654 2.09425 2.08982 2.09911 2.09825 2.09283 2.09210 1.99053 2.24081 2.05184 1.95058 1.89826 1.95038 1.87405 1.91159 1.87581 3.15461 3.13218 -0.00374 3.13775 3.11337 -0.02832 0.00435 -3.13697 -3.11277 0.02909 2.64625 -1.57097 0.49704 -0.51985 1.54611 -2.66907 0.00248 -3.14110 -3.13901 0.00060 -0.00178 3.13302 -3.14143 -0.00663 0.00238 3.14104 -3.13240 0.00626 1.56353 -1.56887 -1.57763 1.57315 -0.00368 3.13765 3.14091 -0.00095 -0.00095 3.13928 3.14033 -0.00262 0.00177 3.14058 -3.13953 -0.00072 -0.03270 3.11219 3.10860 -0.02970 0.00005 3.13885 -3.14019 -0.00140 -0.00168 -3.14145 -3.14050 0.00291 0.00003 -3.14155 -3.13875 0.00285 0.00078 -3.14082 3.14054 -0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001387 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.629504e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 25 25 25 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 26 27 28 1.4134 1.4136 1.4933 1.3717 1.0848 1.4338 1.0849 1.4339 1.3557 1.3716 1.0849 1.0848 1.2959 1.0941 1.4014 1.3983 1.4737 1.3874 1.0867 1.3913 1.086 1.3961 1.0846 1.3921 1.0844 1.0847 1.0917 1.0978 1.0916 -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|-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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 25 25 25 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 26 27 28 27 28 28 119.8793 120.076 120.0297 120.6379 119.3284 120.0337 119.7714 121.1894 119.0391 119.3048 120.201 120.4931 119.7515 119.0618 121.1864 120.6546 119.3145 120.0309 120.0359 121.5456 118.4185 119.7722 120.4705 119.7573 119.8716 120.2256 119.9027 120.1073 119.7697 120.1228 119.9919 119.7382 120.2699 120.2211 119.9099 119.869 114.0541 128.3842 117.5615 111.7585 108.7631 111.7503 107.3734 109.5257 107.4772 -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|-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 A46 4 11 24 17 -1 180.7487 -DE/DX|=|0.0 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 25 25 2 2 25 25 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 26 27 28 26 27 28 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 -0.2119 179.7826 178.3806 -1.6249 0.2474 -179.7375 -178.3457 1.6694 151.5801 -90.0517 28.4397 -29.8296 88.5387 -152.97 0.1436 -179.9726 -179.8509 0.0329 -0.1076 179.5114 -179.9939 -0.3749 0.1423 179.9713 -179.4755 0.3535 89.5751 -89.8948 -90.3905 90.1396 -0.2127 179.7721 179.962 -0.0532 -0.0536 179.8698 179.9286 -0.148 0.1002 179.941 -179.8826 -0.0417 -1.8477 178.3417 178.1348 -1.6758 0.0027 179.8437 -179.9212 -0.0802 -0.0958 -179.9926 -179.9372 0.166 0.0016 -179.9978 -179.8388 0.1618 0.0452 -179.9554 179.9414 -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|-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|-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 -0.0150849801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 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AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2465,-4.0229,.1229;.2809,-3.3295,1.2359;.6531,-2.0138,1.1275;.5037,-1.3325,-.1253;-.0327,-2.0417,-1.2502;-.3978,-3.3568,-1.1147;.3898,-3.8484,2.1823;1.0593,-1.4731,1.9758;-.1444,-1.5222,-2.1961;-.8075,-3.8966,-1.9618;.8596,-.0294,-.2396;2.2636,1.3512,-.6336;.4074,2.4206,-.112;-.9488,2.3393,.2316;1.0222,3.6695,-.2446;-1.6774,3.5013,.4406;-1.4342,1.3724,.3344;.2855,4.8305,-.0326;2.0732,3.7361,-.5098;-1.0615,4.7473,.3088;-2.7276,3.4384,.704;.7644,5.7979,-.136;-1.6342,5.6538,.4729;1.2185,1.2117,-.3413;-.614,-5.4651,.2452;-1.4176,-5.7376,-.4418;.2606,-6.0756,-.0147;-.9029,-5.7238,1.2656; 0.000000 1.413364 0.000000 2.419711 1.371667 0.000000 2.804026 2.427015 1.433814 0.000000 2.420026 2.817359 2.474755 1.433885 0.000000 1.413555 2.446694 2.816948 2.426781 1.371607 0.000000 2.162513 1.084824 2.132568 3.415788 3.901922 3.425191 0.000000 3.411719 2.144703 1.084891 2.177829 3.452928 3.901578 2.476487 0.000000 3.412002 3.902024 3.453100 2.178164 1.084919 2.144641 4.986698 4.342364 0.000000 2.162536 3.425065 3.901507 3.415616 2.132486 1.084826 4.313844 4.986251 2.476349 0.000000 4.159717 3.661006 2.418557 1.355713 2.422152 3.663146 4.546579 2.651815 2.657941 4.549797 0.000000 5.979453 5.416205 4.125306 3.249282 4.142986 5.429503 6.202937 4.029379 4.061561 6.223736 2.008063 0.000000 6.480839 5.907330 4.610895 3.754374 4.626089 5.918769 6.675662 4.465947 4.493721 6.693597 2.494592 2.204746 0.000000 6.401732 5.886917 4.724170 3.964768 4.714620 5.878892 6.624520 4.648525 4.631623 6.611868 3.017090 3.470482 1.401447 0.000000 7.804984 7.192187 5.858193 5.030249 5.894192 7.220980 7.925179 5.601566 5.667767 7.971361 3.702443 2.658346 1.398339 2.425126 0.000000 7.665680 7.150399 6.026607 5.333301 6.024026 7.147762 7.831081 5.881478 5.876931 7.826707 4.400586 4.616116 2.412480 1.387440 2.790320 0.000000 5.528577 5.085541 4.056174 3.359164 4.016412 5.053704 5.830869 4.124198 4.055396 5.781692 2.748869 3.822467 2.165543 1.086712 3.412601 2.145369 0.000000 8.870762 8.258047 6.951652 6.167626 6.986482 8.286759 8.957694 6.660923 6.724821 9.004401 4.898071 4.047202 2.414342 2.792784 1.391307 2.417363 3.879485 0.000000 8.122999 7.495493 6.144766 5.319948 6.193956 7.535291 8.222258 5.860160 5.950726 8.286400 3.965394 2.395666 2.159520 3.410749 1.085955 3.876274 4.312936 2.149763 0.000000 8.809971 8.239956 7.023023 6.293112 7.041270 8.254928 8.916430 6.780150 6.813438 8.940767 5.177685 4.845447 2.783660 2.411927 2.410423 1.396105 3.395479 1.392124 3.394031 0.000000 7.884474 7.425566 6.429260 5.821647 6.411959 7.410197 8.062346 6.330989 6.300134 8.037141 5.077827 5.572964 3.395667 2.143726 3.874883 1.084568 2.465311 3.399914 4.960837 2.155270 0.000000 9.876077 9.242588 7.913976 7.135194 7.958348 9.279922 9.928030 7.577191 7.658586 9.989361 5.828955 4.718917 3.396207 3.877147 2.146695 3.401342 4.963847 1.084363 2.470571 2.153072 4.297331 0.000000 9.781952 9.216809 8.028209 7.330593 8.047006 9.232565 9.864592 7.765711 7.799904 9.890454 6.247024 5.910139 3.868367 3.393248 3.392506 2.153123 4.288248 2.149106 4.288181 1.084707 2.481279 2.478930 0.000000 5.455553 4.897911 3.588991 2.651564 3.602223 4.907333 5.714914 3.549997 3.573834 5.729359 1.295936 1.094087 1.473703 2.509364 2.467508 3.773633 2.742175 3.749894 2.670439 4.256990 4.650065 4.613173 5.341659 0.000000 1.493264 2.518493 3.780915 4.297024 3.780727 2.518071 2.715446 4.661627 4.661176 2.714444 5.652732 7.450785 7.959545 7.811525 9.292869 9.031368 6.887117 10.338547 9.615198 10.222388 9.162431 11.353391 11.167890 6.948492 0.000000 2.151839 3.390882 4.540600 4.816241 4.028830 2.675979 3.704254 5.492320 4.740045 2.464093 6.149012 7.989905 8.366319 8.118445 9.720346 9.284630 7.152323 10.712301 10.096563 10.517789 9.339636 11.744025 11.430122 7.433172 1.091747 0.000000 2.118854 3.017454 4.237521 4.750551 4.229067 3.005843 3.131081 5.077653 5.065159 3.111275 6.079965 7.716990 8.497976 8.504866 9.777490 9.781637 7.646387 10.906142 9.989948 10.908145 9.998101 11.884761 11.891425 7.357231 1.097786 1.764309 0.000000 2.151647 2.671093 4.025468 4.816256 4.543641 3.394604 2.455306 4.735301 5.496540 3.709929 6.148047 7.980545 8.363343 8.129204 9.706724 9.294270 7.176758 10.700045 10.074630 10.515916 9.359000 11.725754 11.428569 7.428580 1.091627 1.783316 1.765386 0.000000 2.1093309 0.2215727 0.2165220 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= 346 346 346 346 346 MxSgAt= 28 MxSgA2= 28. 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= 350 RedAO= T EigKep= 1.85D-06 NBF= 350 NBsUse= 348 1.00D-06 EigRej= 1.14D-07 NBFU= 348 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= 346 347 347 347 347 MxSgAt= 28 MxSgA2= 28. 1 3.55643159e-01 -2.03663397e+00 -4.00427423e-02 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 6 6 6 6 6 6 1 1 1 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 1 1 1 0.000454051 0.002252092 -0.000168375 0.000132290 -0.001766483 0.003051511 0.001718568 0.001939271 0.003471307 0.000277758 0.002114055 -0.000041840 -0.000370317 0.001868544 -0.003973458 -0.001445753 -0.001834173 -0.002549575 -0.000377741 0.002435555 -0.004419319 -0.001925980 -0.002464223 -0.004091497 0.000445536 -0.002484324 0.004473914 0.001958706 0.002407897 0.003995988 -0.000500473 -0.001322788 0.000148296 -0.004734817 -0.000103359 0.001339443 -0.000522784 0.000315071 0.000180194 -0.001579575 -0.003676821 0.000293620 0.003694132 -0.000365280 -0.001063793 -0.003403234 -0.000163926 0.001007011 0.002117704 0.004375753 -0.000476695 0.001791542 0.003525610 -0.000354686 -0.004634521 -0.000197705 0.001311650 -0.002355615 0.003332727 0.000567552 0.004920765 0.000151316 -0.001380675 -0.002202458 -0.004652677 0.000507484 0.002856244 -0.004261194 -0.000716609 0.003608799 -0.001057484 -0.001077905 -0.000544237 -0.004580098 0.000124217 0.002882938 0.000970190 0.002732903 -0.003130636 0.002121967 0.000915977 0.000869107 0.001120486 -0.003806639 0.004920765 0.002418600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.953664212057 -578.953666053737 -0.000001841680 -578.953666147392 -0.000000093655 -578.953666154064 -0.000000006672 -578.953666157809 -0.000000003745 -578.953666157985 -0.000000000176 -578.953666158091 -0.000000000106 -578.953666158063 0.000000000028 -578.953666158075 -0.000000000013 -578.953666158093 -0.000000000018 -578.953666158115 -0.000000000022 -578.953666158 11 5.734836806282e+02 -2.953813033224e+03 9.865535102678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 392406 IEndB= 392406 NGot= 2952790016 MDV= 2952537101 LenX= 2952537101 LenY= 2952414160 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. (Enter /mnt/data/applications/G09/g09/l716.exe) PT11238.800S Fri Jan 3 09:27:10 2025 Mulliken charges: 1 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 C C C C C C H H H H C H C C C C H C H C H H H C C H H H 0.265426 -0.201413 -0.031288 -0.409561 -0.020993 -0.184126 0.203976 0.214868 0.214419 0.204177 0.212505 0.237775 0.631204 -0.435889 -0.064884 -0.324279 0.151431 -0.184066 0.169628 -0.146575 0.183891 0.188017 0.187450 -0.164287 -0.525826 0.200567 0.227881 0.199973 1.00000 -10.49481 -10.47211 -10.47208 -10.45666 -10.43889 -10.43350 -10.43215 -10.42252 -10.42195 -10.42029 -1.14941 -1.10358 -1.07665 -1.03798 -1.02838 -0.97945 -0.96977 -0.94755 -0.87742 -0.87504 -0.83558 -0.82355 -0.80360 -0.74943 -0.73334 -0.72820 -0.71879 -0.68536 -0.68342 -0.67641 -0.66358 -0.64596 -0.63995 -0.62673 -0.62549 -0.61488 -0.60432 -0.60107 -0.58901 -0.55434 -0.54541 -0.53814 -0.51123 -0.50873 -0.45000 -0.44018 -0.21799 -0.11604 -0.10507 -0.07475 -0.05889 -0.05461 -0.03395 -0.03146 -0.02522 -0.01818 -0.01571 -0.01028 -0.00284 0.00219 0.00301 0.00983 0.01355 0.02353 0.02424 0.02592 0.02988 0.03203 0.04671 0.04828 0.05228 0.05286 0.06170 0.06541 0.06906 0.07812 0.07922 0.08550 0.08843 0.09414 0.09915 0.10303 0.10854 0.11063 0.11554 0.12037 0.12172 0.12665 0.12813 0.13498 0.13531 0.13658 0.14430 0.14733 0.15059 0.15419 0.15814 0.16119 0.17199 0.17324 0.17557 0.18365 0.18562 0.18831 0.19203 0.19319 0.20560 0.20694 0.20889 0.21298 0.21404 0.21690 0.22718 0.23000 0.23491 0.23871 0.24230 0.24415 0.24795 0.25409 0.25562 0.26696 0.27364 0.27696 0.28050 0.29671 0.29751 0.31239 0.31898 0.32047 0.32490 0.32955 0.33673 0.37634 0.37911 0.41519 0.47088 0.51451 0.53575 0.54286 0.58597 0.60323 0.60789 0.62100 0.62852 0.63898 0.64963 0.65662 0.65824 0.67139 0.67254 0.67696 0.67995 0.68311 0.69263 0.69666 0.69891 0.70390 0.71103 0.72164 0.72491 0.73256 0.73671 0.74933 0.75188 0.76170 0.77232 0.77341 0.78761 0.79928 0.79988 0.82749 0.83901 0.86639 0.87428 0.87701 0.89099 0.89348 0.91401 0.91521 0.92707 0.94170 0.94422 0.97031 0.98290 0.99244 0.99455 1.01223 1.01349 1.03473 1.05171 1.06417 1.07758 1.08092 1.08382 1.11626 1.12579 1.13103 1.14446 1.14860 1.15799 1.19196 1.19983 1.21772 1.22649 1.23552 1.24842 1.25832 1.27399 1.29929 1.31350 1.31582 1.32365 1.32818 1.34289 1.36005 1.36823 1.38383 1.38603 1.41098 1.43499 1.45172 1.50779 1.51705 1.56021 1.60432 1.67604 1.67806 1.71754 1.72493 1.73080 1.76471 1.78538 1.80491 1.81170 1.82086 1.83546 1.86287 1.86566 1.87973 1.90164 1.90214 1.91030 1.92693 1.94595 1.95555 1.96254 1.97290 1.98859 1.99292 2.00350 2.00986 2.01621 2.03577 2.06055 2.08060 2.09723 2.10893 2.11354 2.17948 2.18698 2.20525 2.22658 2.23764 2.26726 2.27841 2.28834 2.32821 2.33653 2.34216 2.34952 2.36831 2.37116 2.37833 2.38189 2.41736 2.42829 2.43164 2.44588 2.44972 2.45319 2.49032 2.49100 2.51212 2.51816 2.52109 2.53442 2.54702 2.55307 2.56916 2.57033 2.62467 2.62592 2.63932 2.65509 2.66404 2.67753 2.72042 2.72354 2.73060 2.77846 2.79976 2.81141 2.81704 2.83116 2.97019 2.99391 2.99606 3.01066 3.04213 3.11501 3.15946 3.20025 3.20509 3.21716 3.26273 3.26618 3.26819 3.29818 3.31544 3.41327 3.43083 3.43722 3.47517 3.47961 3.53299 3.77052 3.89548 4.23054 4.23103 4.27020 4.27933 4.29089 4.32329 4.34134 4.37179 4.43060 4.45673 4.48892 4.51973 4.60815 4.82116 4.88763 Mulliken charges: 1 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 C C C C C C H H H H C H C C C C H C H C H H H C C H H H 0.272049 -0.198506 -0.038341 -0.406163 -0.016417 -0.197451 0.203329 0.214117 0.213443 0.203521 0.211741 0.237124 0.652826 -0.432488 -0.064468 -0.333843 0.150566 -0.190889 0.168795 -0.145990 0.182946 0.187240 0.186675 -0.161720 -0.526881 0.200567 0.228177 0.200041 1.00000 3.55788979e-01 -2.04176775e+00 -4.16968351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9043 -5.1897 -0.1060 5.2689 -75.2990 -13.1261 -79.0768 3.5928 -0.7916 -1.2421 -19.4651 42.7079 -23.2428 3.5928 -0.7916 -1.2421 3.2009 -95.9211 -5.9003 -28.0001 23.6064 -2.1750 1.6015 -40.4946 9.9159 -18.4430 -437.2832 -3931.5373 -322.3384 25.4751 -4.8323 93.3089 -14.6762 34.8743 -8.6431 -957.6074 -141.5882 -1014.3741 9.4464 -15.2030 18.2503 0 -578.9536662 5.407E-9 1.311E-5 -14.4718141,31.7522705,-17.2804564,2.671192,-0.5885463,-0.9234532 C01 [X(C15H13)] 0.3694399 -2.0388847 -0.0885582 0.000012510 0.000028167 -0.000008721 0.000008264 -0.000020518 0.000011724 0.000004573 0.000012556 0.000008147 0.000002683 0.000004056 -0.000001963 -0.000010130 0.000011078 -0.000007860 -0.000013632 -0.000022029 0.000008060 0.000011035 0.000000836 0.000004692 0.000008826 0.000004427 -0.000001055 -0.000008072 -0.000001048 0.000001037 -0.000005210 -0.000005014 0.000005348 0.000037297 -0.000022554 -0.000012495 -0.000000577 -0.000007020 -0.000013698 0.000024541 0.000006067 -0.000013701 -0.000015598 -0.000018996 0.000002636 0.000010956 -0.000010007 -0.000012492 0.000000434 -0.000000038 0.000002908 0.000003401 0.000003468 0.000002464 -0.000003215 0.000012271 -0.000006214 -0.000005171 0.000002050 -0.000013080 -0.000011048 0.000006147 -0.000001018 -0.000003810 -0.000001406 0.000005455 -0.000004959 0.000001967 -0.000011697 -0.000001639 0.000002907 -0.000000121 -0.000055194 0.000029407 0.000010626 0.000008262 -0.000037123 0.000005347 0.000004940 0.000002014 0.000013394 -0.000002362 0.000010735 0.000014122 0.000002895 0.000007602 0.000008153 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2465,-4.0229,.1229;.2809,-3.3295,1.2359;.6531,-2.0138,1.1275;.5037,-1.3325,-.1253;-.0327,-2.0417,-1.2502;-.3978,-3.3568,-1.1147;.3898,-3.8484,2.1823;1.0593,-1.4731,1.9758;-.1444,-1.5222,-2.1961;-.8075,-3.8966,-1.9618;.8596,-.0294,-.2396;2.2636,1.3512,-.6336;.4074,2.4206,-.112;-.9488,2.3393,.2316;1.0222,3.6695,-.2446;-1.6774,3.5013,.4406;-1.4342,1.3724,.3344;.2855,4.8305,-.0326;2.0732,3.7361,-.5098;-1.0615,4.7473,.3088;-2.7276,3.4384,.704;.7644,5.7979,-.136;-1.6342,5.6538,.473;1.2185,1.2117,-.3413;-.614,-5.4651,.2452;-1.4176,-5.7376,-.4418;.2606,-6.0756,-.0147;-.9029,-5.7238,1.2656; Gaussian 09 GINC-KIMIK2139 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 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2465,-4.0229,.1229;.2809,-3.3295,1.2359;.6531,-2.0138,1.1275;.5037,-1.3325,-.1253;-.0327,-2.0417,-1.2502;-.3978,-3.3568,-1.1147;.3898,-3.8484,2.1823;1.0593,-1.4731,1.9758;-.1444,-1.5222,-2.1961;-.8075,-3.8966,-1.9618;.8596,-.0294,-.2396;2.2636,1.3512,-.6336;.4074,2.4206,-.112;-.9488,2.3393,.2316;1.0222,3.6695,-.2446;-1.6774,3.5013,.4406;-1.4342,1.3724,.3344;.2855,4.8305,-.0326;2.0732,3.7361,-.5098;-1.0615,4.7473,.3088;-2.7276,3.4384,.704;.7644,5.7979,-.136;-1.6342,5.6538,.4729;1.2185,1.2117,-.3413;-.614,-5.4651,.2452;-1.4176,-5.7376,-.4418;.2606,-6.0756,-.0147;-.9029,-5.7238,1.2656; opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-16569.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 25 25 25 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 26 27 28 1.4134 1.4136 1.4933 1.3717 1.0848 1.4338 1.0849 1.4339 1.3557 1.3716 1.0849 1.0848 1.2959 1.0941 1.4014 1.3983 1.4737 1.3874 1.0867 1.3913 1.086 1.3961 1.0846 1.3921 1.0844 1.0847 1.0917 1.0978 1.0916 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|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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 25 25 25 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 26 27 28 27 28 28 119.8793 120.076 120.0297 120.6379 119.3284 120.0337 119.7714 121.1894 119.0391 119.3048 120.201 120.4931 119.7515 119.0618 121.1864 120.6546 119.3145 120.0309 120.0359 121.5456 118.4185 119.7722 120.4705 119.7573 119.8716 120.2256 119.9027 120.1073 119.7697 120.1228 119.9919 119.7382 120.2699 120.2211 119.9099 119.869 114.0541 128.3842 117.5615 111.7585 108.7631 111.7503 107.3734 109.5257 107.4772 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|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 A46 A47 4 4 11 11 24 24 17 17 -1 -2 180.7487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4559 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 25 25 2 2 25 25 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 26 27 28 26 27 28 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 -0.2119 179.7826 178.3806 -1.6249 0.2474 -179.7375 -178.3457 1.6694 151.5801 -90.0517 28.4397 -29.8296 88.5387 -152.97 0.1436 -179.9726 -179.8509 0.0329 -0.1076 179.5114 -179.9939 -0.3749 0.1423 179.9713 -179.4755 0.3535 89.5751 -89.8948 -90.3905 90.1396 -0.2127 179.7721 179.962 -0.0532 -0.0536 179.8698 179.9286 -0.148 0.1002 179.941 -179.8826 -0.0417 -1.8477 178.3417 178.1348 -1.6758 0.0027 179.8437 -179.9212 -0.0802 -0.0958 -179.9926 -179.9372 0.166 0.0016 -179.9978 -179.8388 0.1618 0.0452 -179.9554 179.9414 -0.0592 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|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|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. 0.00023 0.00253 0.00904 0.01253 0.01349 0.01568 0.01722 0.01768 0.01820 0.02087 0.02163 0.02283 0.02293 0.02338 0.02403 0.02456 0.02653 0.02755 0.02814 0.02875 0.02899 0.02918 0.04229 0.05287 0.05752 0.06805 0.11198 0.11293 0.11704 0.11792 0.11859 0.11951 0.12177 0.12488 0.12495 0.12847 0.13006 0.13225 0.13911 0.14831 0.15168 0.18419 0.18525 0.19109 0.19570 0.19649 0.19712 0.20588 0.20838 0.29316 0.30937 0.32259 0.32917 0.33991 0.35132 0.35245 0.35453 0.36079 0.36246 0.36698 0.36933 0.36993 0.37010 0.37130 0.37182 0.37183 0.37324 0.42113 0.43042 0.43277 0.43507 0.45766 0.48317 0.48551 0.52546 0.54612 0.55389 0.69341 Angle between quadratic step and forces= 81.55 degrees. 1 2 3 0.00556642 0.00005081 0.00000000 0.00004927 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.67087 2.67123 2.82186 2.59208 2.05002 2.70952 2.05015 2.70965 2.56193 2.59196 2.05020 2.05002 2.44896 2.06752 2.64835 2.64248 2.78490 2.62188 2.05359 2.62919 2.05216 2.63826 2.04954 2.63073 2.04915 2.04980 2.06310 2.07451 2.06288 2.09229 2.09572 2.09491 2.10553 2.08267 2.09498 2.09041 2.11515 2.07762 2.08226 2.09790 2.10300 2.09006 2.07802 2.11510 2.10582 2.08243 2.09493 2.09502 2.12137 2.06679 2.09042 2.10261 2.09016 2.09215 2.09833 2.09270 2.09627 2.09038 2.09654 2.09425 2.08983 2.09911 2.09825 2.09282 2.09211 1.99062 2.24073 2.05183 1.95055 1.89827 1.95041 1.87402 1.91158 1.87583 3.15466 3.13210 -0.00370 3.13780 3.11333 -0.02836 0.00432 -3.13701 -3.11272 0.02914 2.64557 -1.57170 0.49637 -0.52062 1.54529 -2.66983 0.00251 -3.14111 -3.13899 0.00057 -0.00188 3.13306 -3.14149 -0.00654 0.00248 3.14109 -3.13244 0.00617 1.56338 -1.56896 -1.57761 1.57323 -0.00371 3.13761 3.14093 -0.00093 -0.00094 3.13932 3.14035 -0.00258 0.00175 3.14056 -3.13954 -0.00073 -0.03225 3.11265 3.10904 -0.02925 0.00005 3.13886 -3.14022 -0.00140 -0.00167 -3.14146 -3.14050 0.00290 0.00003 -3.14155 -3.13878 0.00282 0.00079 -3.14082 3.14057 -0.00103 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 0.00000 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 0.00018 -0.00020 0.00008 -0.00009 0.00004 0.00012 0.00000 -0.00006 0.00002 0.00017 0.00001 -0.00003 0.00002 0.00004 0.00003 0.00001 -0.00009 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00026 -0.00006 0.00019 0.00006 -0.00067 0.00061 0.00001 -0.00007 0.00006 -0.00005 0.00005 0.00000 0.00001 0.00017 -0.00018 0.00003 0.00000 -0.00003 -0.00006 0.00010 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00038 0.00045 -0.00007 0.00072 -0.00024 -0.00068 0.00084 -0.00004 -0.00059 0.00005 0.00045 -0.00014 -0.00011 -0.00027 -0.00024 0.00016 0.00009 0.00031 0.00024 0.01953 0.02085 0.01956 0.01939 0.02072 0.01942 -0.00004 0.00006 -0.00007 0.00003 0.00020 0.00023 0.00010 0.00013 -0.00017 -0.00008 -0.00021 -0.00011 -0.00002 -0.00038 0.00005 -0.00032 0.00000 0.00006 -0.00010 -0.00003 -0.00001 -0.00002 0.00007 0.00006 0.00000 0.00003 -0.00008 -0.00005 -0.00013 -0.00022 -0.00005 -0.00014 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00018 -0.00020 0.00008 -0.00009 0.00004 0.00012 0.00000 -0.00006 0.00002 0.00017 0.00001 -0.00003 0.00002 0.00004 0.00003 0.00001 -0.00009 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00026 -0.00006 0.00019 0.00006 -0.00067 0.00061 0.00001 -0.00007 0.00006 -0.00005 0.00005 0.00000 0.00001 0.00017 -0.00018 0.00003 0.00000 -0.00003 -0.00006 0.00010 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00038 0.00045 -0.00007 0.00072 -0.00024 -0.00068 0.00084 -0.00004 -0.00059 0.00005 0.00045 -0.00014 -0.00011 -0.00027 -0.00024 0.00016 0.00009 0.00031 0.00024 0.01953 0.02085 0.01956 0.01939 0.02072 0.01942 -0.00004 0.00006 -0.00007 0.00003 0.00020 0.00023 0.00010 0.00013 -0.00017 -0.00008 -0.00021 -0.00011 -0.00002 -0.00038 0.00005 -0.00032 0.00000 0.00006 -0.00010 -0.00003 -0.00001 -0.00002 0.00007 0.00006 0.00000 0.00003 -0.00008 -0.00005 -0.00013 -0.00022 -0.00005 -0.00014 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 2.67105 2.67104 2.82194 2.59198 2.05006 2.70963 2.05015 2.70959 2.56194 2.59213 2.05021 2.05000 2.44898 2.06757 2.64839 2.64249 2.78481 2.62189 2.05357 2.62922 2.05216 2.63828 2.04955 2.63075 2.04915 2.04981 2.06284 2.07446 2.06306 2.09234 2.09505 2.09552 2.10554 2.08261 2.09504 2.09036 2.11520 2.07763 2.08228 2.09807 2.10282 2.09009 2.07802 2.11507 2.10576 2.08253 2.09490 2.09505 2.12133 2.06681 2.09040 2.10258 2.09021 2.09214 2.09835 2.09270 2.09628 2.09038 2.09653 2.09426 2.08983 2.09909 2.09825 2.09284 2.09209 1.99024 2.24118 2.05176 1.95127 1.89804 1.94973 1.87486 1.91154 1.87524 3.15471 3.13255 -0.00383 3.13769 3.11306 -0.02860 0.00448 -3.13692 -3.11241 0.02938 2.66510 -1.55085 0.51592 -0.50123 1.56601 -2.65041 0.00246 -3.14106 -3.13906 0.00060 -0.00168 3.13329 -3.14139 -0.00641 0.00231 3.14101 -3.13265 0.00606 1.56336 -1.56934 -1.57756 1.57292 -0.00372 3.13768 3.14083 -0.00096 -0.00094 3.13930 3.14042 -0.00253 0.00175 3.14060 -3.13962 -0.00078 -0.03238 3.11243 3.10899 -0.02939 0.00005 3.13885 -3.14020 -0.00140 -0.00166 -3.14144 -3.14052 0.00289 0.00004 -3.14154 -3.13875 0.00285 0.00077 -3.14083 3.14054 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.036352 0.005566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.923894e-07 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0151283880 0.000000 1.413364 0.000000 2.419711 1.371667 0.000000 2.804026 2.427015 1.433814 0.000000 2.420026 2.817359 2.474755 1.433885 0.000000 1.413555 2.446694 2.816948 2.426781 1.371607 0.000000 2.162513 1.084824 2.132568 3.415788 3.901922 3.425191 0.000000 3.411719 2.144703 1.084891 2.177829 3.452928 3.901578 2.476487 0.000000 3.412002 3.902024 3.453100 2.178164 1.084919 2.144641 4.986698 4.342364 0.000000 2.162536 3.425065 3.901507 3.415616 2.132486 1.084826 4.313844 4.986251 2.476349 0.000000 4.159717 3.661006 2.418557 1.355713 2.422152 3.663146 4.546579 2.651815 2.657941 4.549797 0.000000 5.979453 5.416205 4.125306 3.249282 4.142986 5.429503 6.202937 4.029379 4.061561 6.223736 2.008063 0.000000 6.480839 5.907330 4.610895 3.754374 4.626089 5.918769 6.675662 4.465947 4.493721 6.693597 2.494592 2.204746 0.000000 6.401732 5.886917 4.724170 3.964768 4.714620 5.878892 6.624520 4.648525 4.631623 6.611868 3.017090 3.470482 1.401447 0.000000 7.804984 7.192187 5.858193 5.030249 5.894192 7.220980 7.925179 5.601566 5.667767 7.971361 3.702443 2.658346 1.398339 2.425126 0.000000 7.665680 7.150399 6.026607 5.333301 6.024026 7.147762 7.831081 5.881478 5.876931 7.826707 4.400586 4.616116 2.412480 1.387440 2.790320 0.000000 5.528577 5.085541 4.056174 3.359164 4.016412 5.053704 5.830869 4.124198 4.055396 5.781692 2.748869 3.822467 2.165543 1.086712 3.412601 2.145369 0.000000 8.870762 8.258047 6.951652 6.167626 6.986482 8.286759 8.957694 6.660923 6.724821 9.004401 4.898071 4.047202 2.414342 2.792784 1.391307 2.417363 3.879485 0.000000 8.122999 7.495493 6.144766 5.319948 6.193956 7.535291 8.222258 5.860160 5.950726 8.286400 3.965394 2.395666 2.159520 3.410749 1.085955 3.876274 4.312936 2.149763 0.000000 8.809971 8.239956 7.023023 6.293112 7.041270 8.254928 8.916430 6.780150 6.813438 8.940767 5.177685 4.845447 2.783660 2.411927 2.410423 1.396105 3.395479 1.392124 3.394031 0.000000 7.884474 7.425566 6.429260 5.821647 6.411959 7.410197 8.062346 6.330989 6.300134 8.037141 5.077827 5.572964 3.395667 2.143726 3.874883 1.084568 2.465311 3.399914 4.960837 2.155270 0.000000 9.876077 9.242588 7.913976 7.135194 7.958348 9.279922 9.928030 7.577191 7.658586 9.989361 5.828955 4.718917 3.396207 3.877147 2.146695 3.401342 4.963847 1.084363 2.470571 2.153072 4.297331 0.000000 9.781952 9.216809 8.028209 7.330593 8.047006 9.232565 9.864592 7.765711 7.799904 9.890454 6.247024 5.910139 3.868367 3.393248 3.392506 2.153123 4.288248 2.149106 4.288181 1.084707 2.481279 2.478930 0.000000 5.455553 4.897911 3.588991 2.651564 3.602223 4.907333 5.714914 3.549997 3.573834 5.729359 1.295936 1.094087 1.473703 2.509364 2.467508 3.773633 2.742175 3.749894 2.670439 4.256990 4.650065 4.613173 5.341659 0.000000 1.493264 2.518493 3.780915 4.297024 3.780727 2.518071 2.715446 4.661627 4.661176 2.714444 5.652732 7.450785 7.959545 7.811525 9.292869 9.031368 6.887117 10.338547 9.615198 10.222388 9.162431 11.353391 11.167890 6.948492 0.000000 2.151839 3.390882 4.540600 4.816241 4.028830 2.675979 3.704254 5.492320 4.740045 2.464093 6.149012 7.989905 8.366319 8.118445 9.720346 9.284630 7.152323 10.712301 10.096563 10.517789 9.339636 11.744025 11.430122 7.433172 1.091747 0.000000 2.118854 3.017454 4.237521 4.750551 4.229067 3.005843 3.131081 5.077653 5.065159 3.111275 6.079965 7.716990 8.497976 8.504866 9.777490 9.781637 7.646387 10.906142 9.989948 10.908145 9.998101 11.884761 11.891425 7.357231 1.097786 1.764309 0.000000 2.151647 2.671093 4.025468 4.816256 4.543641 3.394604 2.455306 4.735301 5.496540 3.709929 6.148047 7.980545 8.363343 8.129204 9.706724 9.294270 7.176758 10.700045 10.074630 10.515916 9.359000 11.725754 11.428569 7.428580 1.091627 1.783316 1.765386 0.000000 2.1093309 0.2215727 0.2165220 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= 350 RedAO= T EigKep= 1.85D-06 NBF= 350 NBsUse= 348 1.00D-06 EigRej= 1.14D-07 NBFU= 348 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= 346 347 347 347 347 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -578.953666158108 -578.953666158 1 5.734836805969e+02 -2.953813033403e+03 9.865535104783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 392406 IEndB= 392406 NGot= 2952790016 MDV= 2952537101 LenX= 2952537101 LenY= 2952414160 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. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2952789384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.74D-14 1.15D-09 XBig12= 1.66D+02 7.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.74D-14 1.15D-09 XBig12= 1.29D+01 8.03D-01. 84 vectors produced by pass 2 Test12= 1.74D-14 1.15D-09 XBig12= 2.70D-01 7.05D-02. 84 vectors produced by pass 3 Test12= 1.74D-14 1.15D-09 XBig12= 2.49D-03 5.72D-03. 84 vectors produced by pass 4 Test12= 1.74D-14 1.15D-09 XBig12= 1.73D-05 4.62D-04. 84 vectors produced by pass 5 Test12= 1.74D-14 1.15D-09 XBig12= 9.12D-08 4.38D-05. 83 vectors produced by pass 6 Test12= 1.74D-14 1.15D-09 XBig12= 4.99D-10 2.03D-06. 47 vectors produced by pass 7 Test12= 1.74D-14 1.15D-09 XBig12= 5.18D-12 2.72D-07. 36 vectors produced by pass 8 Test12= 1.74D-14 1.15D-09 XBig12= 4.27D-13 6.54D-08. 33 vectors produced by pass 9 Test12= 1.74D-14 1.15D-09 XBig12= 4.17D-14 2.11D-08. 28 vectors produced by pass 10 Test12= 1.74D-14 1.15D-09 XBig12= 5.33D-15 7.68D-09. 28 vectors produced by pass 11 Test12= 1.74D-14 1.15D-09 XBig12= 8.26D-15 8.85D-09. 28 vectors produced by pass 12 Test12= 1.74D-14 1.15D-09 XBig12= 2.06D-14 1.43D-08. 28 vectors produced by pass 13 Test12= 1.74D-14 1.15D-09 XBig12= 1.03D-14 1.34D-08. 28 vectors produced by pass 14 Test12= 1.74D-14 1.15D-09 XBig12= 9.28D-15 9.01D-09. 24 vectors produced by pass 15 Test12= 1.74D-14 1.15D-09 XBig12= 6.30D-15 6.22D-09. 22 vectors produced by pass 16 Test12= 1.74D-14 1.15D-09 XBig12= 4.88D-15 5.08D-09. 22 vectors produced by pass 17 Test12= 1.74D-14 1.15D-09 XBig12= 7.49D-15 7.53D-09. 21 vectors produced by pass 18 Test12= 1.74D-14 1.15D-09 XBig12= 4.99D-15 6.52D-09. 21 vectors produced by pass 19 Test12= 1.74D-14 1.15D-09 XBig12= 6.08D-15 5.70D-09. 19 vectors produced by pass 20 Test12= 1.74D-14 1.15D-09 XBig12= 6.86D-15 7.29D-09. 14 vectors produced by pass 21 Test12= 1.74D-14 1.15D-09 XBig12= 3.47D-15 4.37D-09. 14 vectors produced by pass 22 Test12= 1.74D-14 1.15D-09 XBig12= 4.48D-15 5.45D-09. 12 vectors produced by pass 23 Test12= 1.74D-14 1.15D-09 XBig12= 3.22D-15 5.89D-09. 11 vectors produced by pass 24 Test12= 1.74D-14 1.15D-09 XBig12= 2.32D-15 3.98D-09. 11 vectors produced by pass 25 Test12= 1.74D-14 1.15D-09 XBig12= 2.72D-15 4.36D-09. 7 vectors produced by pass 26 Test12= 1.74D-14 1.15D-09 XBig12= 1.65D-15 2.72D-09. 7 vectors produced by pass 27 Test12= 1.74D-14 1.15D-09 XBig12= 1.63D-15 3.48D-09. 5 vectors produced by pass 28 Test12= 1.74D-14 1.15D-09 XBig12= 1.21D-15 2.88D-09. 5 vectors produced by pass 29 Test12= 1.74D-14 1.15D-09 XBig12= 1.65D-15 2.82D-09. 3 vectors produced by pass 30 Test12= 1.74D-14 1.15D-09 XBig12= 1.03D-15 2.40D-09. 2 vectors produced by pass 31 Test12= 1.74D-14 1.15D-09 XBig12= 3.06D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1063 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.905 16.295 326.944 -2.602 -4.969 118.208 157.140 23.429 281.096 -3.817 -6.310 140.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14979.300S Fri Jan 3 09:48:02 2025 -10.49481 -10.47211 -10.47208 -10.45666 -10.43889 -10.43350 -10.43215 -10.42252 -10.42195 -10.42029 -1.14941 -1.10358 -1.07665 -1.03798 -1.02838 -0.97945 -0.96977 -0.94755 -0.87742 -0.87504 -0.83558 -0.82355 -0.80360 -0.74943 -0.73334 -0.72820 -0.71879 -0.68536 -0.68342 -0.67641 -0.66358 -0.64596 -0.63995 -0.62673 -0.62549 -0.61488 -0.60432 -0.60107 -0.58901 -0.55434 -0.54541 -0.53814 -0.51123 -0.50873 -0.45000 -0.44018 -0.21799 -0.11604 -0.10507 -0.07475 -0.05889 -0.05461 -0.03395 -0.03146 -0.02522 -0.01818 -0.01571 -0.01028 -0.00284 0.00219 0.00301 0.00983 0.01355 0.02353 0.02424 0.02592 0.02988 0.03203 0.04671 0.04828 0.05228 0.05286 0.06170 0.06541 0.06906 0.07812 0.07922 0.08550 0.08843 0.09414 0.09915 0.10303 0.10854 0.11063 0.11554 0.12037 0.12172 0.12665 0.12813 0.13498 0.13531 0.13658 0.14430 0.14733 0.15059 0.15419 0.15814 0.16119 0.17199 0.17324 0.17557 0.18365 0.18562 0.18831 0.19203 0.19319 0.20560 0.20694 0.20889 0.21298 0.21404 0.21690 0.22718 0.23000 0.23491 0.23871 0.24230 0.24415 0.24795 0.25409 0.25562 0.26696 0.27364 0.27696 0.28050 0.29671 0.29751 0.31239 0.31898 0.32047 0.32490 0.32955 0.33673 0.37634 0.37911 0.41519 0.47088 0.51451 0.53575 0.54286 0.58597 0.60323 0.60789 0.62100 0.62852 0.63898 0.64963 0.65662 0.65824 0.67139 0.67254 0.67696 0.67995 0.68311 0.69263 0.69666 0.69891 0.70390 0.71103 0.72164 0.72491 0.73256 0.73671 0.74933 0.75188 0.76170 0.77232 0.77341 0.78761 0.79928 0.79988 0.82749 0.83901 0.86639 0.87428 0.87701 0.89099 0.89348 0.91401 0.91521 0.92707 0.94170 0.94422 0.97031 0.98290 0.99244 0.99455 1.01223 1.01349 1.03473 1.05171 1.06417 1.07758 1.08092 1.08382 1.11626 1.12579 1.13103 1.14446 1.14860 1.15799 1.19196 1.19983 1.21772 1.22649 1.23552 1.24842 1.25832 1.27399 1.29929 1.31350 1.31582 1.32365 1.32818 1.34289 1.36005 1.36823 1.38383 1.38603 1.41098 1.43499 1.45172 1.50779 1.51705 1.56021 1.60432 1.67604 1.67806 1.71754 1.72493 1.73080 1.76471 1.78538 1.80491 1.81170 1.82086 1.83546 1.86287 1.86566 1.87973 1.90164 1.90214 1.91030 1.92693 1.94595 1.95555 1.96254 1.97290 1.98859 1.99292 2.00350 2.00986 2.01621 2.03577 2.06055 2.08060 2.09723 2.10893 2.11354 2.17948 2.18698 2.20525 2.22658 2.23764 2.26726 2.27841 2.28834 2.32821 2.33653 2.34216 2.34952 2.36831 2.37116 2.37833 2.38189 2.41736 2.42829 2.43164 2.44588 2.44972 2.45319 2.49032 2.49100 2.51212 2.51816 2.52109 2.53442 2.54702 2.55307 2.56916 2.57033 2.62467 2.62592 2.63932 2.65509 2.66404 2.67753 2.72042 2.72354 2.73060 2.77846 2.79976 2.81141 2.81704 2.83116 2.97019 2.99391 2.99606 3.01066 3.04213 3.11501 3.15946 3.20025 3.20509 3.21716 3.26273 3.26618 3.26819 3.29818 3.31544 3.41327 3.43083 3.43722 3.47517 3.47961 3.53299 3.77052 3.89548 4.23054 4.23103 4.27020 4.27933 4.29089 4.32329 4.34134 4.37179 4.43060 4.45673 4.48892 4.51973 4.60815 4.82116 4.88763 Mulliken charges: 1 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 C C C C C C H H H H C H C C C C H C H C H H H C C H H H 0.272049 -0.198506 -0.038341 -0.406163 -0.016417 -0.197451 0.203329 0.214117 0.213443 0.203521 0.211741 0.237124 0.652826 -0.432488 -0.064468 -0.333843 0.150566 -0.190889 0.168795 -0.145990 0.182946 0.187240 0.186675 -0.161720 -0.526881 0.200567 0.228177 0.200041 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 13 14 15 16 18 20 24 25 C C C C C C C C C C C C C C C 0.272049 0.004823 0.175776 -0.406163 0.197026 0.006070 0.211741 0.652826 -0.281922 0.104326 -0.150897 -0.003649 0.040684 0.075404 0.101904 1.00000 3.55788865e-01 -2.04176785e+00 -4.16967945e-02 1.29905412e+02 1.62945138e+01 3.26943944e+02 -2.60216348e+00 -4.96865232e+00 1.18208061e+02 -16.6983 -0.9556 -0.0005 0.0006 0.0007 2.6826 30.5885 35.2584 54.1639 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2131 35.0332 54.0754 58.7167 101.7332 125.5944 227.7411 266.1879 275.8933 351.5614 394.0107 396.9020 410.5646 490.8512 494.6037 502.5778 508.4594 631.5973 643.8293 650.9337 702.8557 708.4713 742.9103 763.3381 824.2051 838.6875 845.8660 856.9437 863.0252 869.4352 957.7841 1009.5360 1021.0997 1024.2488 1025.7401 1027.8006 1034.3207 1041.8686 1053.8696 1064.7391 1126.1475 1161.2025 1166.2237 1198.1940 1203.2837 1226.1987 1230.7607 1259.9227 1333.6188 1338.3194 1374.5338 1379.5694 1387.3523 1416.7209 1473.7255 1496.5962 1497.9905 1506.8032 1535.1573 1552.4961 1579.3732 1664.0352 1674.2597 1680.5615 1968.2688 3059.8508 3145.0317 3145.6989 3188.7177 3204.3561 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