Gaussian 09 GINC-KIMIK2143 EGARCIAP opt freq EM64L-G09RevD.01 3-Jan-2025 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 29 29 (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) 196.1599 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;26;25;7;8;9;10;12;17;19;21;22;23;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0215,-3.58,.2232;.6415,-2.8682,1.2687;.947,-1.5521,1.1072;.6036,-.8667,-.1175;-.0678,-1.6061,-1.156;-.374,-2.928,-.9943;.8877,-3.4164,2.1795;1.4556,-.9962,1.898;-.3295,-1.0874,-2.0812;-.8818,-3.472,-1.7906;.8966,.4399,-.2942;2.1792,1.8581,-.9418;.3761,2.8795,-.165;-.8731,2.763,.4629;.8682,4.1449,-.5057;-1.6174,3.9015,.7427;-1.2622,1.7783,.7378;.1169,5.2831,-.2238;1.8415,4.2411,-.9941;-1.1235,5.1623,.3987;-2.5889,3.8092,1.2328;.5031,6.2683,-.4931;-1.7119,6.0556,.6203;1.1922,1.6922,-.4832;-.2672,-4.8322,.4695;-.9177,-5.6818,-.4782;-.3251,-5.7499,-1.4016;-.9747,-6.6654,-.0023;-1.9317,-5.3139,-.6907; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13886.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 29 12 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 16 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 15.9949146 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 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 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 R30 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 26 26 26 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 29 1.428 1.4253 1.2997 1.3607 1.0911 1.4449 1.0923 1.4409 1.3506 1.3665 1.0925 1.0899 1.3005 1.1009 1.4029 1.3998 1.4755 1.3887 1.094 1.3926 1.0931 1.3971 1.092 1.3931 1.0919 1.0923 1.4295 1.0994 1.0941 1.0994 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 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 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 25 25 25 27 27 28 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 26 26 26 26 26 26 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 29 28 29 29 120.812 115.4169 123.7711 119.9607 117.7408 122.2984 120.4042 120.7259 118.8698 118.5691 121.2194 120.2112 121.035 118.5785 120.3865 119.2188 120.73 120.0512 119.802 121.4826 118.7152 119.9581 120.2595 119.7818 119.9912 120.0854 119.9234 120.0515 119.864 120.0844 119.998 119.78 120.222 120.1991 119.8439 119.957 114.1714 128.153 117.6754 122.2119 110.3873 105.6438 110.4253 109.7422 110.8234 109.6897 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 A47 A48 4 4 11 11 24 24 17 17 -1 -2 180.9355 estimate D2E/DX2|estimate D2E/DX2 180.497 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 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 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 25 25 25 2 2 2 2 6 6 6 6 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 26 26 26 3 7 3 7 5 10 5 10 26 26 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 27 28 29 -0.1704 179.9824 179.8129 -0.0342 0.1354 -179.8799 -179.8465 0.1382 -179.6524 0.3304 0.0551 -179.8827 179.895 -0.0428 0.0888 179.8624 -179.9723 -0.1987 -0.1238 179.8658 -179.8998 0.0898 90.1248 -90.3921 -89.5705 89.9127 0.0126 -179.9722 -179.9768 0.0384 0.0833 -179.6367 -179.7313 0.5487 -0.1432 179.9308 179.6765 -0.2496 2.4498 -177.7479 -177.3667 2.4355 0.0363 -179.9098 179.7577 -0.1884 0.0834 -179.8613 -179.9905 0.0649 -0.0968 179.9959 179.8492 -0.0581 0.0367 179.9439 179.9811 -0.1118 60.7776 179.3518 -62.1166 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-06 149 174 0.10000e-02 0.10000e-05 F 29 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= 369 RedAO= T EigKep= 1.89D-06 NBF= 369 NBsUse= 367 1.00D-06 EigRej= 1.69D-07 NBFU= 367 Berny optimization. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.01184 0.01284 0.01543 0.01598 0.01780 0.01839 0.01943 0.02007 0.02052 0.02113 0.02134 0.02140 0.02152 0.02158 0.02167 0.02176 0.02191 0.02205 0.02290 0.02379 0.02520 0.02997 0.03357 0.09099 0.10350 0.10799 0.14338 0.15991 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16214 0.16371 0.21620 0.21998 0.22013 0.22037 0.22871 0.23112 0.23509 0.24306 0.25029 0.25329 0.26276 0.33378 0.33623 0.33758 0.34321 0.34369 0.34462 0.34515 0.34536 0.34551 0.34570 0.34589 0.34682 0.34839 0.35641 0.36468 0.37499 0.38392 0.40853 0.41131 0.41814 0.42297 0.45743 0.46335 0.46672 0.47993 0.49078 0.52930 0.55387 0.62472 0.67686 -1.15279376e-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 R30 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 A48 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 2.69270 2.68862 2.47051 2.56968 2.04791 2.72666 2.04987 2.71898 2.54609 2.58045 2.05041 2.04551 2.45351 2.06585 2.64791 2.64251 2.78559 2.62241 2.05361 2.62970 2.05227 2.63827 2.04966 2.63048 2.04929 2.05004 2.71765 2.06429 2.05403 2.06432 2.11395 2.00716 2.16208 2.09026 2.06111 2.13181 2.10077 2.10882 2.07360 2.07243 2.11115 2.09960 2.11018 2.07052 2.10248 2.07878 2.10799 2.09642 2.09285 2.12325 2.06707 2.09196 2.10134 2.08988 2.09359 2.09709 2.09251 2.09616 2.09073 2.09630 2.09423 2.08965 2.09931 2.09757 2.09261 2.09300 1.99978 2.23343 2.04997 2.11834 1.92411 1.83307 1.92119 1.92091 1.94121 1.92048 3.15406 3.13629 -0.00001 3.14068 -3.14124 -0.00054 -0.00013 3.14018 3.14106 -0.00181 3.13437 -0.00684 0.00036 3.14114 -3.14030 0.00048 -0.00055 3.13817 -3.14135 -0.00263 0.00041 -3.13975 -3.13834 0.00469 1.56860 -1.56524 -1.56872 1.58062 -0.00007 -3.14040 3.14006 -0.00026 -0.00199 3.13721 3.13452 -0.00946 0.00289 -3.13906 -3.13378 0.00745 -0.03047 3.11553 3.10612 -0.03107 -0.00062 -3.14013 -3.13984 0.00384 -0.00118 3.13840 3.14077 -0.00284 0.00235 -3.13988 -3.14134 -0.00038 -0.00144 3.14079 -3.14101 0.00122 1.07740 -3.13714 -1.07048 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00021 -0.00015 -0.00022 -0.00016 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00012 -0.00001 -0.00002 0.00000 0.00004 0.00003 -0.00007 -0.00003 0.00005 -0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00008 0.00008 0.00000 -0.00005 0.00002 0.00003 0.00003 0.00002 -0.00010 0.00001 0.00002 -0.00049 0.00009 0.00005 -0.00008 -0.00012 -0.00008 -0.00008 0.00011 0.00011 0.00011 -0.00006 -0.00003 -0.00005 0.00001 0.00000 -0.00004 -0.00006 -0.00002 -0.00005 0.00005 -0.00001 0.00008 0.00002 -0.00001 0.00010 -0.00003 0.00007 0.00001 0.00000 0.00007 0.00006 0.00000 0.00003 0.00003 0.00006 0.00005 -0.00006 0.00002 -0.00009 0.00009 -0.00010 0.00012 -0.00007 -0.00005 0.00001 -0.00008 -0.00002 -0.00006 -0.00009 0.00006 0.00003 0.00004 0.00008 -0.00002 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00007 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00012 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00007 -0.00003 0.00005 -0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00008 0.00008 0.00000 -0.00005 0.00002 0.00004 0.00003 0.00002 -0.00011 0.00001 0.00008 -0.00047 0.00009 0.00004 -0.00008 -0.00013 -0.00008 -0.00008 0.00011 0.00011 0.00009 -0.00009 -0.00003 -0.00005 0.00002 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00006 0.00001 -0.00010 0.00005 -0.00007 0.00008 0.00001 0.00001 0.00006 0.00006 -0.00001 0.00001 0.00001 0.00003 0.00006 -0.00005 0.00004 -0.00007 -0.00012 -0.00026 -0.00010 -0.00024 -0.00004 0.00001 -0.00006 -0.00001 -0.00006 -0.00008 0.00005 0.00003 0.00004 0.00007 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00006 0.00011 2.69268 2.68862 2.47050 2.56969 2.04789 2.72665 2.04985 2.71903 2.54608 2.58044 2.05039 2.04550 2.45352 2.06583 2.64792 2.64252 2.78555 2.62242 2.05358 2.62971 2.05224 2.63829 2.04964 2.63049 2.04927 2.05001 2.71753 2.06428 2.05401 2.06431 2.11399 2.00719 2.16201 2.09023 2.06116 2.13179 2.10079 2.10880 2.07360 2.07242 2.11120 2.09956 2.11018 2.07052 2.10248 2.07876 2.10795 2.09647 2.09286 2.12324 2.06707 2.09195 2.10134 2.08989 2.09358 2.09710 2.09251 2.09617 2.09072 2.09630 2.09423 2.08965 2.09931 2.09757 2.09262 2.09299 1.99970 2.23351 2.04997 2.11829 1.92413 1.83311 1.92122 1.92093 1.94110 1.92049 3.15414 3.13582 0.00008 3.14073 -3.14132 -0.00067 -0.00021 3.14010 3.14117 -0.00170 3.13446 -0.00693 0.00033 3.14109 -3.14028 0.00048 -0.00059 3.13812 -3.14137 -0.00266 0.00046 -3.13976 -3.13827 0.00470 1.56851 -1.56518 -1.56879 1.58070 -0.00006 -3.14039 3.14012 -0.00020 -0.00199 3.13722 3.13454 -0.00943 0.00295 -3.13911 -3.13374 0.00738 -0.03058 3.11528 3.10602 -0.03131 -0.00067 -3.14012 -3.13990 0.00383 -0.00124 3.13832 3.14082 -0.00281 0.00239 -3.13981 -3.14135 -0.00036 -0.00143 3.14076 -3.14097 0.00122 1.07741 -3.13708 -1.07037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001698 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.544607e-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 R30 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 26 26 26 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 29 1.4249 1.4228 1.3073 1.3598 1.0837 1.4429 1.0847 1.4388 1.3473 1.3655 1.085 1.0824 1.2983 1.0932 1.4012 1.3984 1.4741 1.3877 1.0867 1.3916 1.086 1.3961 1.0846 1.392 1.0844 1.0848 1.4381 1.0924 1.0869 1.0924 -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 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 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 25 25 25 27 27 28 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 26 26 26 26 26 26 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 29 28 29 29 121.1203 115.0016 123.8781 119.7632 118.0931 122.1437 120.365 120.8267 118.8083 118.7418 120.9601 120.2979 120.9045 118.6322 120.4633 119.1052 120.7787 120.116 119.9116 121.6532 118.4346 119.8606 120.3978 119.7414 119.9538 120.1544 119.8918 120.1012 119.7898 120.1089 119.9904 119.7281 120.2814 120.1821 119.8975 119.9203 114.579 127.9662 117.4544 121.372 110.2436 105.0272 110.076 110.0599 111.2233 110.0354 -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 A47 4 11 24 17 -1 180.7145 -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 6 6 25 25 2 2 25 25 2 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 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 25 25 2 2 2 2 6 6 6 6 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 26 26 3 7 3 7 5 10 5 10 26 26 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 27 28 -0.0007 179.9479 -179.9796 -0.031 -0.0075 179.9191 179.9694 -0.1039 179.5862 -0.3921 0.0204 179.9741 -179.9261 0.0277 -0.0316 179.8042 -179.9863 -0.1505 0.0234 -179.8945 -179.8135 0.2686 89.8744 -89.6815 -89.8811 90.5631 -0.0043 -179.9314 179.9121 -0.015 -0.1138 179.7489 179.595 -0.5423 0.1656 -179.8548 -179.5525 0.4271 -1.7455 178.5069 177.9674 -1.7801 -0.0358 -179.9164 -179.8994 0.22 -0.0676 179.8171 179.9527 -0.1626 0.1344 -179.9018 -179.9854 -0.0216 -0.0824 179.9538 -179.9664 0.0698 61.7306 -179.7449 -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 -0.0156342912 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 0 196.1599 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-9.9143 234.7876 132.8548 36.8488 -39.5333 -1110.7389 -138.9529 -1219.7783 -0.3954 -30.3480 6.3438 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 0 196.1599 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;26;25;7;8;9;10;12;17;19;21;22;23;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0049,-3.5666,.2272;.6708,-2.8442,1.2528;.9669,-1.5297,1.0697;.6005,-.8634,-.1565;-.0809,-1.6162,-1.176;-.3782,-2.9362,-.9924;.9314,-3.3727,2.1624;1.4804,-.9632,1.8392;-.3541,-1.1138,-2.0981;-.8902,-3.4906,-1.7685;.8845,.4395,-.349;2.1496,1.8678,-.9979;.3607,2.8716,-.1941;-.914,2.7462,.3739;.8905,4.1411,-.4453;-1.6455,3.8831,.6876;-1.3351,1.7635,.5687;.1525,5.2772,-.1275;1.8771,4.2428,-.8876;-1.1127,5.1493,.4386;-2.6316,3.7847,1.1285;.5681,6.26,-.3211;-1.6868,6.0358,.6866;1.1753,1.6911,-.5346;-.2433,-4.8225,.5011;-.9256,-5.6762,-.4336;-.35,-5.7606,-1.3582;-.9839,-6.6435,.0588;-1.9303,-5.2934,-.6268; 0.000000 1.424914 0.000000 2.408987 1.359817 0.000000 2.796568 2.432014 1.442885 0.000000 2.403929 2.823538 2.479660 1.438820 0.000000 1.422755 2.479956 2.835531 2.439886 1.365516 0.000000 2.158504 1.083708 2.142806 3.432642 3.905725 3.443594 0.000000 3.403300 2.130148 1.084744 2.183353 3.457647 3.919878 2.492306 0.000000 3.397805 3.908134 3.457355 2.177994 1.085028 2.131724 4.990646 4.346296 0.000000 2.184504 3.461606 3.917824 3.423821 2.125929 1.082438 4.333971 5.002270 2.458728 0.000000 4.143874 3.659815 2.428462 1.347335 2.416924 3.661114 4.565290 2.666611 2.646900 4.539824 0.000000 5.972850 5.427283 4.149298 3.250728 4.140598 5.428463 6.239680 4.063372 4.045832 6.208584 2.015323 0.000000 6.462273 5.904215 4.619104 3.742854 4.615052 5.908756 6.698449 4.482562 4.474272 6.672364 2.492659 2.203151 0.000000 6.379653 5.876827 4.722931 3.950279 4.703940 5.868915 6.636652 4.651912 4.617838 6.594591 3.013071 3.469832 1.401216 0.000000 7.788585 7.192070 5.870174 5.021205 5.884162 7.210892 7.953480 5.623175 5.647534 7.947603 3.702851 2.656847 1.398357 2.423421 0.000000 7.642050 7.137268 6.022382 5.318447 6.013527 7.136575 7.839700 5.880793 5.864847 7.808554 4.397019 4.615772 2.413603 1.387722 2.789475 0.000000 5.504180 5.071728 4.049159 3.342591 4.004891 5.043793 5.835832 4.120206 4.043883 5.767650 2.742592 3.822072 2.164573 1.086722 3.410874 2.145461 0.000000 8.852338 8.254186 6.959260 6.157043 6.976590 8.275890 8.981706 6.676378 6.707109 8.980818 4.897837 4.046078 2.415593 2.791924 1.391576 2.416783 3.878633 0.000000 8.109912 7.500780 6.162874 5.313892 6.184164 7.525633 8.257818 5.890196 5.927595 8.260694 3.967397 2.393132 2.158829 3.409040 1.086013 3.875486 4.311102 2.149938 0.000000 8.788540 8.230396 7.023697 6.280265 7.031571 8.243929 8.931587 6.785883 6.799759 8.920109 5.176057 4.845101 2.785578 2.412104 2.410524 1.396113 3.395555 1.391992 3.394085 0.000000 7.858365 7.406998 6.418426 5.805396 6.402082 7.399114 8.061750 6.321105 6.292353 8.022179 5.073138 5.572826 3.396632 2.144247 3.874106 1.084633 2.465701 3.399430 4.960118 2.155183 0.000000 9.858528 9.239797 7.922933 7.125382 7.948954 9.269100 9.954271 7.594280 7.640754 9.964728 5.829167 4.717102 3.397142 3.876360 2.146891 3.401057 4.963069 1.084437 2.470562 2.153137 4.297218 0.000000 9.759359 9.205016 8.026551 7.317169 8.037427 9.221039 9.876803 7.768197 7.787613 9.869831 6.245189 5.909971 3.870410 3.393500 3.393108 2.153103 4.288332 2.149639 4.288841 1.084833 2.480950 2.479931 0.000000 5.442160 4.900915 3.604350 2.645615 3.595515 4.902608 5.742436 3.573993 3.556875 5.713093 1.298340 1.093203 1.474070 2.510802 2.468048 3.775622 2.743105 3.751262 2.669797 4.259233 4.652054 4.613958 5.344026 0.000000 1.307335 2.305242 3.553897 4.101036 3.622105 2.409773 2.498274 4.433468 4.530193 2.709869 5.448202 7.261702 7.748962 7.599452 9.084405 8.819720 6.676215 10.126996 9.412925 10.009787 8.954428 11.142504 10.955346 6.746299 0.000000 2.394755 3.662359 4.799499 5.056543 4.212929 2.849485 3.936203 5.759096 4.890075 2.561232 6.378513 8.166210 8.647338 8.461096 9.983868 9.651696 7.518102 11.010640 10.317337 10.862195 9.739629 12.029833 11.790036 7.661735 1.438121 0.000000 2.728761 4.045363 5.052668 5.131235 4.157129 2.848094 4.442811 6.048866 4.705302 2.369130 6.401808 8.035511 8.739211 8.699669 10.020725 9.942993 7.829111 11.117568 10.259055 11.083100 10.124333 12.100099 12.046644 7.650693 2.085336 1.092377 0.000000 3.233266 4.312564 5.565813 5.997128 5.254909 3.900740 4.334900 6.442698 5.968769 3.645289 7.336590 9.131083 9.612899 9.395265 10.957828 10.566034 8.429751 11.976204 11.295627 11.799574 10.611633 13.002014 12.714220 8.630201 2.015000 1.086945 1.785852 0.000000 2.723665 4.036980 5.043566 5.123548 4.152625 2.845887 4.433690 6.038615 4.703033 2.373886 6.392688 8.250215 8.491334 8.165187 9.848834 9.274499 7.182169 10.785454 10.271475 10.528692 9.272843 11.824410 11.407656 7.644450 2.083276 1.092389 1.802931 1.785595 0.000000 1.9058641 0.1806040 0.1771574 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= 361 361 361 361 361 MxSgAt= 29 MxSgA2= 29. 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= 369 RedAO= T EigKep= 1.96D-06 NBF= 369 NBsUse= 367 1.00D-06 EigRej= 1.50D-07 NBFU= 367 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= 361 361 361 361 361 MxSgAt= 29 MxSgA2= 29. 1 6.17549540e-02 -2.10270544e+00 -5.65886283e-01 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 6 6 6 6 6 6 1 1 1 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 8 6 1 1 1 0.001136809 0.008987173 -0.003172469 0.000430320 -0.003469342 0.003050901 0.001848126 0.002142688 0.002660888 0.000233267 0.001589278 -0.000040009 -0.000942509 0.002103700 -0.003413720 -0.001720490 -0.001918065 -0.002653812 -0.000986099 0.003002574 -0.003989155 -0.002408495 -0.002563359 -0.003763723 0.001311587 -0.002438033 0.004334325 0.002382430 0.002566053 0.003700668 -0.000369844 -0.001029357 0.000155960 -0.004413045 -0.000311513 0.002013146 -0.000624843 0.000210462 0.000359934 -0.001081583 -0.003644256 0.000914738 0.003625665 -0.000239773 -0.001802749 -0.003332383 -0.000350495 0.001705940 0.001555831 0.004434132 -0.001268470 0.001293750 0.003514616 -0.001010056 -0.004311140 -0.000329219 0.002176778 -0.002238804 0.003302008 0.000799185 0.004576599 0.000315120 -0.002307260 -0.001658230 -0.004689279 0.001363625 0.002875961 -0.004124715 -0.001036633 0.003301737 -0.000983103 -0.001535835 0.001160692 -0.005052566 0.006004384 -0.004187542 -0.005110098 -0.006741668 -0.002169825 0.000415001 0.003660016 0.000653684 0.004699671 -0.001270445 0.004058374 -0.001029305 0.001105516 0.008987173 0.002883895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.150017009043 -654.150207302799 -0.000190293756 -654.150217065462 -0.000009762663 -654.150217717894 -0.000000652432 -654.150218100153 -0.000000382259 -654.150218113340 -0.000000013187 -654.150218118425 -0.000000005085 -654.150218119346 -0.000000000921 -654.150218119765 -0.000000000419 -654.150218119891 -0.000000000126 -654.150218119912 -0.000000000021 -654.150218119896 0.000000000016 -654.150218119881 0.000000000015 -654.150218120 13 6.481044373345e+02 -3.336222908322e+03 1.116185703652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433733 IEndB= 433733 NGot= 2952790016 MDV= 2952509454 LenX= 2952509454 LenY= 2952372852 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) PT13518.800S Fri Jan 3 09:22:16 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 29 C C C C C C H H H H C H C C C C H C H C H H H C O C H H H -0.379085 0.089993 -0.131025 -0.223073 -0.534039 0.593682 0.216480 0.215101 0.215196 0.196651 0.144076 0.229180 0.581381 -0.454072 -0.017071 -0.336949 0.149969 -0.182024 0.167576 -0.147012 0.180887 0.185931 0.185031 -0.112892 -0.258567 -0.159115 0.186309 0.210521 0.186960 1.00000 -10.49507 -10.49262 -10.48428 -10.47651 -10.46932 -10.44873 -10.42686 -10.42554 -10.41686 -10.41620 -10.41467 -1.36236 -1.14226 -1.09410 -1.06442 -1.03454 -1.02338 -0.97894 -0.96386 -0.94716 -0.89017 -0.87286 -0.83071 -0.81748 -0.80313 -0.78111 -0.75186 -0.73973 -0.72374 -0.71665 -0.69910 -0.68554 -0.67671 -0.66358 -0.65271 -0.64385 -0.63626 -0.62827 -0.62041 -0.61562 -0.59170 -0.58801 -0.57266 -0.54795 -0.53925 -0.52965 -0.51279 -0.48601 -0.44405 -0.43293 -0.20340 -0.10832 -0.10222 -0.06388 -0.05336 -0.05268 -0.03456 -0.03038 -0.02298 -0.02198 -0.01329 -0.00950 -0.00497 -0.00199 0.00208 0.01051 0.01404 0.01807 0.02626 0.02826 0.03257 0.03816 0.04327 0.04999 0.05286 0.05449 0.05661 0.06204 0.06677 0.07552 0.07962 0.08084 0.08468 0.08891 0.09072 0.10258 0.10541 0.10974 0.11206 0.11620 0.11771 0.12302 0.12531 0.12863 0.13555 0.13653 0.14079 0.14426 0.14817 0.14907 0.15432 0.15763 0.16660 0.17323 0.17646 0.17786 0.18221 0.18751 0.18867 0.19044 0.19312 0.19862 0.20438 0.20643 0.21411 0.21755 0.22109 0.22518 0.22903 0.22959 0.23254 0.23915 0.24230 0.25209 0.25407 0.25880 0.26302 0.26463 0.26753 0.27996 0.28260 0.28527 0.29320 0.30269 0.30514 0.31677 0.31972 0.32838 0.32935 0.33833 0.35106 0.38254 0.38805 0.39401 0.42089 0.48016 0.51120 0.54621 0.56235 0.59121 0.61008 0.61784 0.62526 0.62954 0.63288 0.64733 0.65466 0.66134 0.66727 0.67544 0.67925 0.68271 0.68535 0.69361 0.69798 0.70347 0.71474 0.72520 0.72909 0.73690 0.75352 0.75544 0.75576 0.76267 0.77908 0.78597 0.80171 0.80492 0.83263 0.83954 0.84127 0.86562 0.86774 0.87363 0.88201 0.88407 0.88958 0.90729 0.91875 0.92459 0.93295 0.96424 0.96755 0.98088 0.99346 0.99755 0.99970 1.02057 1.03495 1.05850 1.07293 1.07681 1.08925 1.09184 1.12167 1.13322 1.13445 1.13785 1.14014 1.15344 1.16575 1.17473 1.20233 1.21929 1.22768 1.23155 1.23918 1.24542 1.25810 1.27827 1.29778 1.30181 1.31036 1.32595 1.32739 1.33813 1.34851 1.36813 1.38950 1.39108 1.40842 1.41271 1.43045 1.43850 1.46283 1.49288 1.51845 1.57159 1.60258 1.65400 1.68369 1.71432 1.72926 1.76531 1.78820 1.79982 1.80792 1.81170 1.81384 1.84191 1.84961 1.86469 1.87501 1.87691 1.88571 1.90737 1.90906 1.92356 1.93340 1.95515 1.96146 1.97171 1.98002 1.98011 1.99471 1.99917 2.00845 2.01452 2.04120 2.05150 2.06898 2.08353 2.10548 2.12088 2.13990 2.17539 2.19469 2.22121 2.24445 2.27072 2.27374 2.27474 2.32848 2.32979 2.33438 2.36164 2.37281 2.37616 2.38720 2.40343 2.40995 2.42895 2.43918 2.45071 2.45756 2.46590 2.47937 2.48496 2.50477 2.51938 2.52280 2.53907 2.54058 2.55339 2.56550 2.57566 2.58495 2.60240 2.63173 2.63707 2.65695 2.66875 2.67466 2.68786 2.72452 2.72968 2.74469 2.76631 2.80494 2.80723 2.81837 2.83684 2.97704 2.99189 3.01475 3.02447 3.04827 3.11891 3.13353 3.16722 3.21494 3.21762 3.22345 3.26767 3.27394 3.30567 3.31257 3.33213 3.37308 3.43682 3.43910 3.48802 3.48971 3.53888 3.77304 3.90126 4.23813 4.26709 4.28019 4.28412 4.29820 4.32197 4.33722 4.38814 4.43440 4.46486 4.49545 4.53307 4.57100 4.63238 4.83709 4.89918 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 29 C C C C C C H H H H C H C C C C H C H C H H H C O C H H H -0.383512 0.075206 -0.117344 -0.221830 -0.527130 0.594924 0.216175 0.214664 0.213846 0.195745 0.123264 0.228751 0.596203 -0.452666 -0.016018 -0.344290 0.149034 -0.177303 0.166772 -0.143800 0.180135 0.185091 0.184367 -0.100898 -0.264769 -0.159035 0.187192 0.210617 0.186607 1.00000 5.93838029e-02 -2.07613264e+00 -5.69165941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1509 -5.2770 -1.4467 5.4738 -80.1379 -10.5882 -84.1666 8.0261 -0.3961 5.1757 -21.8404 47.7093 -25.8690 8.0261 -0.3961 5.1757 -1.0704 -144.5713 0.0527 -56.9607 3.7082 2.0570 4.3659 -38.8166 -29.9303 -32.2366 -491.6877 -4369.1643 -366.5900 35.4877 -10.2891 254.7642 153.6351 36.4289 -41.5703 -1101.7073 -139.3295 -1220.2600 -2.7425 -29.8608 6.3373 0 -654.1502181 5.925E-9 1.292E-5 -16.2377696,35.4707307,-19.2329612,5.967245,-0.2944876,3.8479938 C01 [X(C15H13O1)] 0.0808695 -2.1056847 -0.5732379 -0.000006200 0.000031695 0.000006087 0.000000138 -0.000031047 -0.000000782 0.000001876 0.000004116 -0.000011271 0.000020075 0.000020008 0.000025706 -0.000012261 -0.000008445 -0.000018453 -0.000010091 -0.000001399 -0.000018230 0.000001061 0.000004510 -0.000010466 0.000000227 -0.000009301 -0.000008143 -0.000005663 0.000000629 0.000005241 -0.000005058 0.000000508 0.000003092 -0.000005248 -0.000017193 -0.000021303 -0.000005522 -0.000007293 0.000000081 0.000015207 -0.000003675 0.000000044 -0.000005510 -0.000013899 0.000009646 0.000018444 -0.000005178 -0.000009267 -0.000001842 -0.000003891 0.000009873 0.000008476 0.000009456 0.000004606 0.000005499 0.000012502 0.000006894 -0.000005085 -0.000001098 0.000007859 0.000000359 0.000012405 0.000012289 0.000014638 0.000001269 0.000007971 0.000004596 -0.000006501 0.000010058 0.000015442 -0.000004850 0.000010831 -0.000009237 0.000019541 0.000011322 -0.000020199 -0.000038515 -0.000032342 0.000015712 0.000019093 0.000028995 -0.000019203 0.000006864 -0.000007545 -0.000008430 0.000007927 -0.000011074 -0.000002201 0.000001761 -0.000011718 196.1599 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;26;25;7;8;9;10;12;17;19;21;22;23;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0049,-3.5666,.2272;.6708,-2.8442,1.2528;.9669,-1.5297,1.0697;.6005,-.8634,-.1565;-.0809,-1.6162,-1.176;-.3782,-2.9362,-.9924;.9314,-3.3727,2.1624;1.4804,-.9632,1.8392;-.3541,-1.1138,-2.0981;-.8902,-3.4906,-1.7685;.8845,.4395,-.349;2.1496,1.8678,-.9979;.3607,2.8716,-.1941;-.914,2.7462,.3739;.8905,4.1411,-.4453;-1.6455,3.8831,.6876;-1.3351,1.7635,.5687;.1525,5.2772,-.1275;1.8771,4.2428,-.8876;-1.1127,5.1493,.4386;-2.6316,3.7847,1.1285;.5681,6.26,-.3211;-1.6868,6.0358,.6866;1.1753,1.6911,-.5346;-.2433,-4.8225,.5011;-.9256,-5.6762,-.4336;-.35,-5.7606,-1.3582;-.9839,-6.6435,.0588;-1.9303,-5.2934,-.6268; Gaussian 09 GINC-KIMIK2143 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 0 196.1599 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;26;25;7;8;9;10;12;17;19;21;22;23;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0049,-3.5666,.2272;.6708,-2.8442,1.2528;.9669,-1.5297,1.0697;.6005,-.8634,-.1565;-.0809,-1.6162,-1.176;-.3782,-2.9362,-.9924;.9314,-3.3727,2.1624;1.4804,-.9632,1.8392;-.3541,-1.1138,-2.0981;-.8902,-3.4906,-1.7685;.8845,.4395,-.349;2.1496,1.8678,-.9979;.3607,2.8716,-.1941;-.914,2.7462,.3739;.8905,4.1411,-.4453;-1.6455,3.8831,.6876;-1.3351,1.7635,.5687;.1525,5.2772,-.1275;1.8771,4.2428,-.8876;-1.1127,5.1493,.4386;-2.6316,3.7847,1.1285;.5681,6.26,-.3211;-1.6868,6.0358,.6866;1.1753,1.6911,-.5346;-.2433,-4.8225,.5011;-.9256,-5.6762,-.4336;-.35,-5.7606,-1.3582;-.9839,-6.6435,.0588;-1.9303,-5.2934,-.6268; 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 29 12 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 16 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 15.9949146 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 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 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-13887.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 R30 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 26 26 26 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 29 1.4249 1.4228 1.3073 1.3598 1.0837 1.4429 1.0847 1.4388 1.3473 1.3655 1.085 1.0824 1.2983 1.0932 1.4012 1.3984 1.4741 1.3877 1.0867 1.3916 1.086 1.3961 1.0846 1.392 1.0844 1.0848 1.4381 1.0924 1.0869 1.0924 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 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 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 25 25 25 27 27 28 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 26 26 26 26 26 26 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 29 28 29 29 121.1203 115.0016 123.8781 119.7632 118.0931 122.1437 120.365 120.8267 118.8083 118.7418 120.9601 120.2979 120.9045 118.6322 120.4633 119.1052 120.7787 120.116 119.9116 121.6532 118.4346 119.8606 120.3978 119.7414 119.9538 120.1544 119.8918 120.1012 119.7898 120.1089 119.9904 119.7281 120.2814 120.1821 119.8975 119.9203 114.579 127.9662 117.4544 121.372 110.2436 105.0272 110.076 110.0599 111.2233 110.0354 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 A47 A48 4 4 11 11 24 24 17 17 -1 -2 180.7145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6961 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 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 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 25 25 25 2 2 2 2 6 6 6 6 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 26 26 26 3 7 3 7 5 10 5 10 26 26 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 27 28 29 -0.0007 179.9479 -179.9796 -0.031 -0.0075 179.9191 179.9694 -0.1039 179.5862 -0.3921 0.0204 179.9741 -179.9261 0.0277 -0.0316 179.8042 -179.9863 -0.1505 0.0234 -179.8945 -179.8135 0.2686 89.8744 -89.6815 -89.8811 90.5631 -0.0043 -179.9314 179.9121 -0.015 -0.1138 179.7489 179.595 -0.5423 0.1656 -179.8548 -179.5525 0.4271 -1.7455 178.5069 177.9674 -1.7801 -0.0358 -179.9164 -179.8994 0.22 -0.0676 179.8171 179.9527 -0.1626 0.1344 -179.9018 -179.9854 -0.0216 -0.0824 179.9538 -179.9664 0.0698 61.7306 -179.7449 -61.3338 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. 0.00332 0.00484 0.01031 0.01208 0.01533 0.01640 0.01769 0.01841 0.01870 0.02037 0.02071 0.02212 0.02237 0.02414 0.02422 0.02478 0.02699 0.02762 0.02863 0.02907 0.02927 0.02967 0.03678 0.04574 0.08086 0.08569 0.08770 0.11134 0.11305 0.11308 0.11355 0.11781 0.11882 0.12126 0.12469 0.12559 0.13077 0.13278 0.13545 0.14928 0.17941 0.18694 0.18864 0.19148 0.19275 0.19491 0.19768 0.20164 0.21734 0.22354 0.28809 0.29345 0.33107 0.33788 0.34341 0.34832 0.34914 0.35165 0.35895 0.36283 0.36567 0.36725 0.36789 0.36863 0.37065 0.37125 0.37223 0.37462 0.37702 0.39472 0.42151 0.43273 0.43332 0.47593 0.48414 0.48548 0.52493 0.56880 0.57741 0.61703 0.69094 Angle between quadratic step and forces= 56.23 degrees. 1 2 0.00036239 0.00000008 0.00000003 0.00000000 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 R30 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 A48 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 2.69270 2.68862 2.47051 2.56968 2.04791 2.72666 2.04987 2.71898 2.54609 2.58045 2.05041 2.04551 2.45351 2.06585 2.64791 2.64251 2.78559 2.62241 2.05361 2.62970 2.05227 2.63827 2.04966 2.63048 2.04929 2.05004 2.71765 2.06429 2.05403 2.06432 2.11395 2.00716 2.16208 2.09026 2.06111 2.13181 2.10077 2.10882 2.07360 2.07243 2.11115 2.09960 2.11018 2.07052 2.10248 2.07878 2.10799 2.09642 2.09285 2.12325 2.06707 2.09196 2.10134 2.08988 2.09359 2.09709 2.09251 2.09616 2.09073 2.09630 2.09423 2.08965 2.09931 2.09757 2.09261 2.09300 1.99978 2.23343 2.04997 2.11834 1.92411 1.83307 1.92119 1.92091 1.94121 1.92048 3.15406 3.13629 -0.00001 3.14068 -3.14124 -0.00054 -0.00013 3.14018 3.14106 -0.00181 3.13437 -0.00684 0.00036 3.14114 -3.14030 0.00048 -0.00055 3.13817 -3.14135 -0.00263 0.00041 -3.13975 -3.13834 0.00469 1.56860 -1.56524 -1.56872 1.58062 -0.00007 -3.14040 3.14006 -0.00026 -0.00199 3.13721 3.13452 -0.00946 0.00289 -3.13906 -3.13378 0.00745 -0.03047 3.11553 3.10612 -0.03107 -0.00062 -3.14013 -3.13984 0.00384 -0.00118 3.13840 3.14077 -0.00284 0.00235 -3.13988 -3.14134 -0.00038 -0.00144 3.14079 -3.14101 0.00122 1.07740 -3.13714 -1.07048 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00016 -0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00007 -0.00004 0.00008 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00015 0.00015 0.00000 -0.00003 0.00004 0.00005 0.00006 0.00001 -0.00014 -0.00001 0.00007 -0.00030 0.00007 0.00003 -0.00003 -0.00008 -0.00006 -0.00006 0.00005 0.00005 0.00001 -0.00010 -0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00009 -0.00002 -0.00008 0.00004 0.00001 0.00009 0.00006 -0.00007 0.00002 -0.00009 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00003 0.00005 -0.00003 -0.00020 -0.00029 -0.00020 -0.00029 -0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00007 0.00003 0.00001 0.00004 0.00006 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00012 0.00017 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00016 -0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00007 -0.00004 0.00008 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00015 0.00015 0.00000 -0.00003 0.00004 0.00005 0.00006 0.00001 -0.00014 -0.00001 0.00007 -0.00030 0.00007 0.00003 -0.00003 -0.00008 -0.00006 -0.00006 0.00005 0.00005 0.00001 -0.00010 -0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00009 -0.00002 -0.00008 0.00004 0.00001 0.00009 0.00006 -0.00007 0.00002 -0.00009 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00003 0.00005 -0.00003 -0.00020 -0.00029 -0.00020 -0.00029 -0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00007 0.00003 0.00001 0.00004 0.00006 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00012 0.00017 2.69265 2.68862 2.47055 2.56971 2.04789 2.72664 2.04985 2.71904 2.54608 2.58044 2.05039 2.04550 2.45352 2.06585 2.64793 2.64251 2.78553 2.62241 2.05358 2.62972 2.05224 2.63829 2.04964 2.63049 2.04927 2.05001 2.71750 2.06429 2.05401 2.06432 2.11400 2.00718 2.16201 2.09022 2.06119 2.13177 2.10079 2.10879 2.07360 2.07242 2.11121 2.09955 2.11018 2.07051 2.10250 2.07876 2.10794 2.09649 2.09287 2.12323 2.06708 2.09195 2.10133 2.08990 2.09358 2.09710 2.09251 2.09617 2.09072 2.09630 2.09423 2.08965 2.09931 2.09757 2.09262 2.09299 1.99963 2.23358 2.04997 2.11832 1.92416 1.83312 1.92125 1.92092 1.94107 1.92047 3.15413 3.13598 0.00006 3.14071 -3.14127 -0.00062 -0.00019 3.14012 3.14111 -0.00176 3.13438 -0.00694 0.00033 3.14111 -3.14028 0.00050 -0.00058 3.13809 -3.14137 -0.00271 0.00045 -3.13975 -3.13824 0.00475 1.56853 -1.56521 -1.56881 1.58063 -0.00007 -3.14039 3.14010 -0.00022 -0.00199 3.13721 3.13452 -0.00947 0.00294 -3.13909 -3.13373 0.00742 -0.03066 3.11524 3.10592 -0.03136 -0.00066 -3.14013 -3.13988 0.00383 -0.00123 3.13833 3.14080 -0.00282 0.00238 -3.13982 -3.14134 -0.00036 -0.00143 3.14078 -3.14098 0.00123 1.07746 -3.13702 -1.07031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001488 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.662855e-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 R30 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 26 26 26 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 29 1.4249 1.4228 1.3073 1.3598 1.0837 1.4429 1.0847 1.4388 1.3473 1.3655 1.085 1.0824 1.2983 1.0932 1.4012 1.3984 1.4741 1.3877 1.0867 1.3916 1.086 1.3961 1.0846 1.392 1.0844 1.0848 1.4381 1.0924 1.0869 1.0924 -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 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 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 25 25 25 27 27 28 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 26 26 26 26 26 26 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 29 28 29 29 121.1203 115.0016 123.8781 119.7632 118.0931 122.1437 120.365 120.8267 118.8083 118.7418 120.9601 120.2979 120.9045 118.6322 120.4633 119.1052 120.7787 120.116 119.9116 121.6532 118.4346 119.8606 120.3978 119.7414 119.9538 120.1544 119.8918 120.1012 119.7898 120.1089 119.9904 119.7281 120.2814 120.1821 119.8975 119.9203 114.579 127.9662 117.4544 121.372 110.2436 105.0272 110.076 110.0599 111.2233 110.0354 -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 A47 4 11 24 17 -1 180.7145 -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 6 6 25 25 2 2 25 25 2 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 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 25 25 2 2 2 2 6 6 6 6 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 26 26 3 7 3 7 5 10 5 10 26 26 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 27 28 -0.0007 179.9479 -179.9796 -0.031 -0.0075 179.9191 179.9694 -0.1039 179.5862 -0.3921 0.0204 179.9741 -179.9261 0.0277 -0.0316 179.8042 -179.9863 -0.1505 0.0234 -179.8945 -179.8135 0.2686 89.8744 -89.6815 -89.8811 90.5631 -0.0043 -179.9314 179.9121 -0.015 -0.1138 179.7489 179.595 -0.5423 0.1656 -179.8548 -179.5525 0.4271 -1.7455 178.5069 177.9674 -1.7801 -0.0358 -179.9164 -179.8994 0.22 -0.0676 179.8171 179.9527 -0.1626 0.1344 -179.9018 -179.9854 -0.0216 -0.0824 179.9538 -179.9664 0.0698 61.7306 -179.7449 -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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0156696780 0.000000 1.424914 0.000000 2.408987 1.359817 0.000000 2.796568 2.432014 1.442885 0.000000 2.403929 2.823538 2.479660 1.438820 0.000000 1.422755 2.479956 2.835531 2.439886 1.365516 0.000000 2.158504 1.083708 2.142806 3.432642 3.905725 3.443594 0.000000 3.403300 2.130148 1.084744 2.183353 3.457647 3.919878 2.492306 0.000000 3.397805 3.908134 3.457355 2.177994 1.085028 2.131724 4.990646 4.346296 0.000000 2.184504 3.461606 3.917824 3.423821 2.125929 1.082438 4.333971 5.002270 2.458728 0.000000 4.143874 3.659815 2.428462 1.347335 2.416924 3.661114 4.565290 2.666611 2.646900 4.539824 0.000000 5.972850 5.427283 4.149298 3.250728 4.140598 5.428463 6.239680 4.063372 4.045832 6.208584 2.015323 0.000000 6.462273 5.904215 4.619104 3.742854 4.615052 5.908756 6.698449 4.482562 4.474272 6.672364 2.492659 2.203151 0.000000 6.379653 5.876827 4.722931 3.950279 4.703940 5.868915 6.636652 4.651912 4.617838 6.594591 3.013071 3.469832 1.401216 0.000000 7.788585 7.192070 5.870174 5.021205 5.884162 7.210892 7.953480 5.623175 5.647534 7.947603 3.702851 2.656847 1.398357 2.423421 0.000000 7.642050 7.137268 6.022382 5.318447 6.013527 7.136575 7.839700 5.880793 5.864847 7.808554 4.397019 4.615772 2.413603 1.387722 2.789475 0.000000 5.504180 5.071728 4.049159 3.342591 4.004891 5.043793 5.835832 4.120206 4.043883 5.767650 2.742592 3.822072 2.164573 1.086722 3.410874 2.145461 0.000000 8.852338 8.254186 6.959260 6.157043 6.976590 8.275890 8.981706 6.676378 6.707109 8.980818 4.897837 4.046078 2.415593 2.791924 1.391576 2.416783 3.878633 0.000000 8.109912 7.500780 6.162874 5.313892 6.184164 7.525633 8.257818 5.890196 5.927595 8.260694 3.967397 2.393132 2.158829 3.409040 1.086013 3.875486 4.311102 2.149938 0.000000 8.788540 8.230396 7.023697 6.280265 7.031571 8.243929 8.931587 6.785883 6.799759 8.920109 5.176057 4.845101 2.785578 2.412104 2.410524 1.396113 3.395555 1.391992 3.394085 0.000000 7.858365 7.406998 6.418426 5.805396 6.402082 7.399114 8.061750 6.321105 6.292353 8.022179 5.073138 5.572826 3.396632 2.144247 3.874106 1.084633 2.465701 3.399430 4.960118 2.155183 0.000000 9.858528 9.239797 7.922933 7.125382 7.948954 9.269100 9.954271 7.594280 7.640754 9.964728 5.829167 4.717102 3.397142 3.876360 2.146891 3.401057 4.963069 1.084437 2.470562 2.153137 4.297218 0.000000 9.759359 9.205016 8.026551 7.317169 8.037427 9.221039 9.876803 7.768197 7.787613 9.869831 6.245189 5.909971 3.870410 3.393500 3.393108 2.153103 4.288332 2.149639 4.288841 1.084833 2.480950 2.479931 0.000000 5.442160 4.900915 3.604350 2.645615 3.595515 4.902608 5.742436 3.573993 3.556875 5.713093 1.298340 1.093203 1.474070 2.510802 2.468048 3.775622 2.743105 3.751262 2.669797 4.259233 4.652054 4.613958 5.344026 0.000000 1.307335 2.305242 3.553897 4.101036 3.622105 2.409773 2.498274 4.433468 4.530193 2.709869 5.448202 7.261702 7.748962 7.599452 9.084405 8.819720 6.676215 10.126996 9.412925 10.009787 8.954428 11.142504 10.955346 6.746299 0.000000 2.394755 3.662359 4.799499 5.056543 4.212929 2.849485 3.936203 5.759096 4.890075 2.561232 6.378513 8.166210 8.647338 8.461096 9.983868 9.651696 7.518102 11.010640 10.317337 10.862195 9.739629 12.029833 11.790036 7.661735 1.438121 0.000000 2.728761 4.045363 5.052668 5.131235 4.157129 2.848094 4.442811 6.048866 4.705302 2.369130 6.401808 8.035511 8.739211 8.699669 10.020725 9.942993 7.829111 11.117568 10.259055 11.083100 10.124333 12.100099 12.046644 7.650693 2.085336 1.092377 0.000000 3.233266 4.312564 5.565813 5.997128 5.254909 3.900740 4.334900 6.442698 5.968769 3.645289 7.336590 9.131083 9.612899 9.395265 10.957828 10.566034 8.429751 11.976204 11.295627 11.799574 10.611633 13.002014 12.714220 8.630201 2.015000 1.086945 1.785852 0.000000 2.723665 4.036980 5.043566 5.123548 4.152625 2.845887 4.433690 6.038615 4.703033 2.373886 6.392688 8.250215 8.491334 8.165187 9.848834 9.274499 7.182169 10.785454 10.271475 10.528692 9.272843 11.824410 11.407656 7.644450 2.083276 1.092389 1.802931 1.785595 0.000000 1.9058641 0.1806040 0.1771574 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= 369 RedAO= T EigKep= 1.96D-06 NBF= 369 NBsUse= 367 1.00D-06 EigRej= 1.50D-07 NBFU= 367 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= 361 361 361 361 361 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -654.150218119861 -654.150218119933 -0.000000000072 -654.150218120 2 6.481044372733e+02 -3.336222908201e+03 1.116185703593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433733 IEndB= 433733 NGot= 2952790016 MDV= 2952509454 LenX= 2952509454 LenY= 2952372852 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2952789355 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.91D-14 1.11D-09 XBig12= 1.83D+02 8.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.91D-14 1.11D-09 XBig12= 1.72D+01 1.07D+00. 87 vectors produced by pass 2 Test12= 1.91D-14 1.11D-09 XBig12= 4.44D-01 8.26D-02. 87 vectors produced by pass 3 Test12= 1.91D-14 1.11D-09 XBig12= 4.93D-03 8.96D-03. 87 vectors produced by pass 4 Test12= 1.91D-14 1.11D-09 XBig12= 3.74D-05 5.57D-04. 87 vectors produced by pass 5 Test12= 1.91D-14 1.11D-09 XBig12= 2.35D-07 3.49D-05. 85 vectors produced by pass 6 Test12= 1.91D-14 1.11D-09 XBig12= 1.32D-09 2.73D-06. 48 vectors produced by pass 7 Test12= 1.91D-14 1.11D-09 XBig12= 1.09D-11 3.28D-07. 36 vectors produced by pass 8 Test12= 1.91D-14 1.11D-09 XBig12= 1.25D-12 1.05D-07. 30 vectors produced by pass 9 Test12= 1.91D-14 1.11D-09 XBig12= 9.43D-14 3.05D-08. 29 vectors produced by pass 10 Test12= 1.91D-14 1.11D-09 XBig12= 9.27D-15 9.46D-09. 29 vectors produced by pass 11 Test12= 1.91D-14 1.11D-09 XBig12= 1.25D-14 9.48D-09. 28 vectors produced by pass 12 Test12= 1.91D-14 1.11D-09 XBig12= 1.69D-14 1.27D-08. 23 vectors produced by pass 13 Test12= 1.91D-14 1.11D-09 XBig12= 6.88D-15 7.52D-09. 22 vectors produced by pass 14 Test12= 1.91D-14 1.11D-09 XBig12= 7.77D-15 6.89D-09. 22 vectors produced by pass 15 Test12= 1.91D-14 1.11D-09 XBig12= 1.15D-14 1.02D-08. 21 vectors produced by pass 16 Test12= 1.91D-14 1.11D-09 XBig12= 1.18D-14 8.04D-09. 18 vectors produced by pass 17 Test12= 1.91D-14 1.11D-09 XBig12= 7.82D-15 7.87D-09. 8 vectors produced by pass 18 Test12= 1.91D-14 1.11D-09 XBig12= 2.00D-15 3.72D-09. 8 vectors produced by pass 19 Test12= 1.91D-14 1.11D-09 XBig12= 5.47D-15 6.41D-09. 8 vectors produced by pass 20 Test12= 1.91D-14 1.11D-09 XBig12= 9.54D-15 8.73D-09. 7 vectors produced by pass 21 Test12= 1.91D-14 1.11D-09 XBig12= 3.19D-15 4.21D-09. 7 vectors produced by pass 22 Test12= 1.91D-14 1.11D-09 XBig12= 6.33D-15 6.94D-09. 7 vectors produced by pass 23 Test12= 1.91D-14 1.11D-09 XBig12= 8.03D-15 6.99D-09. 7 vectors produced by pass 24 Test12= 1.91D-14 1.11D-09 XBig12= 4.37D-15 4.96D-09. 7 vectors produced by pass 25 Test12= 1.91D-14 1.11D-09 XBig12= 1.02D-14 9.58D-09. 7 vectors produced by pass 26 Test12= 1.91D-14 1.11D-09 XBig12= 3.70D-15 4.93D-09. 7 vectors produced by pass 27 Test12= 1.91D-14 1.11D-09 XBig12= 4.56D-15 5.72D-09. 7 vectors produced by pass 28 Test12= 1.91D-14 1.11D-09 XBig12= 7.57D-15 6.28D-09. 7 vectors produced by pass 29 Test12= 1.91D-14 1.11D-09 XBig12= 5.57D-15 5.47D-09. 7 vectors produced by pass 30 Test12= 1.91D-14 1.11D-09 XBig12= 3.34D-15 4.82D-09. 6 vectors produced by pass 31 Test12= 1.91D-14 1.11D-09 XBig12= 2.46D-15 3.97D-09. 5 vectors produced by pass 32 Test12= 1.91D-14 1.11D-09 XBig12= 2.29D-15 3.46D-09. 5 vectors produced by pass 33 Test12= 1.91D-14 1.11D-09 XBig12= 4.27D-15 5.17D-09. 5 vectors produced by pass 34 Test12= 1.91D-14 1.11D-09 XBig12= 1.36D-15 2.95D-09. 5 vectors produced by pass 35 Test12= 1.91D-14 1.11D-09 XBig12= 3.15D-15 4.53D-09. 5 vectors produced by pass 36 Test12= 1.91D-14 1.11D-09 XBig12= 2.14D-15 3.65D-09. 5 vectors produced by pass 37 Test12= 1.91D-14 1.11D-09 XBig12= 2.37D-15 3.31D-09. 5 vectors produced by pass 38 Test12= 1.91D-14 1.11D-09 XBig12= 2.57D-15 3.49D-09. 5 vectors produced by pass 39 Test12= 1.91D-14 1.11D-09 XBig12= 2.98D-15 4.31D-09. 5 vectors produced by pass 40 Test12= 1.91D-14 1.11D-09 XBig12= 1.91D-15 3.83D-09. 5 vectors produced by pass 41 Test12= 1.91D-14 1.11D-09 XBig12= 1.27D-15 2.46D-09. 5 vectors produced by pass 42 Test12= 1.91D-14 1.11D-09 XBig12= 1.74D-15 3.02D-09. 3 vectors produced by pass 43 Test12= 1.91D-14 1.11D-09 XBig12= 9.25D-16 2.47D-09. 2 vectors produced by pass 44 Test12= 1.91D-14 1.11D-09 XBig12= 4.64D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1073 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.065 16.756 352.160 -5.038 -5.631 119.518 157.173 23.369 302.142 -8.876 -13.398 141.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18682.900S Fri Jan 3 09:48:18 2025 -10.49507 -10.49262 -10.48428 -10.47651 -10.46932 -10.44873 -10.42686 -10.42554 -10.41686 -10.41620 -10.41467 -1.36236 -1.14226 -1.09410 -1.06442 -1.03454 -1.02338 -0.97894 -0.96386 -0.94716 -0.89017 -0.87286 -0.83071 -0.81748 -0.80313 -0.78111 -0.75186 -0.73973 -0.72374 -0.71665 -0.69910 -0.68554 -0.67671 -0.66358 -0.65271 -0.64385 -0.63626 -0.62827 -0.62041 -0.61562 -0.59170 -0.58801 -0.57266 -0.54795 -0.53925 -0.52965 -0.51279 -0.48601 -0.44405 -0.43293 -0.20340 -0.10832 -0.10222 -0.06388 -0.05336 -0.05268 -0.03456 -0.03038 -0.02298 -0.02198 -0.01329 -0.00950 -0.00497 -0.00199 0.00208 0.01051 0.01404 0.01807 0.02626 0.02826 0.03257 0.03816 0.04327 0.04999 0.05286 0.05449 0.05661 0.06204 0.06677 0.07552 0.07962 0.08084 0.08468 0.08891 0.09072 0.10258 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3.31257 3.33213 3.37308 3.43682 3.43910 3.48802 3.48971 3.53888 3.77304 3.90126 4.23813 4.26709 4.28019 4.28412 4.29820 4.32197 4.33722 4.38814 4.43440 4.46486 4.49545 4.53307 4.57100 4.63238 4.83709 4.89918 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 29 C C C C C C H H H H C H C C C C H C H C H H H C O C H H H -0.383512 0.075206 -0.117343 -0.221830 -0.527130 0.594924 0.216175 0.214664 0.213846 0.195745 0.123264 0.228751 0.596203 -0.452666 -0.016018 -0.344290 0.149034 -0.177303 0.166772 -0.143800 0.180135 0.185091 0.184367 -0.100898 -0.264769 -0.159035 0.187192 0.210617 0.186607 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 26 C C C C C C C C C C C C C C O C -0.383512 0.291381 0.097321 -0.221830 -0.313284 0.790668 0.123264 0.596203 -0.303631 0.150753 -0.164155 0.007788 0.040567 0.127853 -0.264769 0.425382 1.00000 5.93838249e-02 -2.07613264e+00 -5.69165945e-01 1.32064689e+02 1.67564506e+01 3.52159819e+02 -5.03822922e+00 -5.63109510e+00 1.19518496e+02 -10.8520 -0.0003 0.0009 0.0010 9.0214 13.3820 34.0639 37.5039 54.6146 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 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3400 35.1795 54.4633 86.4998 125.0041 154.0920 225.9533 236.6563 267.9567 273.6307 296.5905 399.3748 408.6819 414.7127 461.8198 493.7517 513.3885 526.2980 541.5032 633.0661 637.3948 655.3065 708.4486 736.8453 761.4576 775.5013 823.1686 825.8242 848.0298 869.7332 878.2736 882.9274 964.3959 1003.1609 1015.1309 1015.8360 1022.2531 1024.0220 1045.1883 1045.4096 1064.9662 1126.6670 1149.8576 1171.8674 1172.9690 1198.0376 1202.1982 1216.1049 1219.0343 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