Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 48 48 256 (5D, 7F) def2SVP 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] C1[X(C14H12)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 168.14979999999997 0 1 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7666,2.0404,-.0158;-1.3127,2.945,-.2968;.6768,2.049,-.106;1.1708,2.9608,-.4512;1.4161,.9392,.1157;2.8429,.9156,-.1792;1.2927,-.3054,.7081;3.5062,-.2505,-.3339;3.3455,1.8725,-.3462;1.5363,-1.5675,.2447;2.8044,-1.5207,-.1955;4.5659,-.2548,-.5993;1.0654,-2.54,.3928;3.3322,-2.446,-.4384;-1.4656,.9082,.2284;-2.9068,.8537,.0072;-1.2845,-.4021,.6573;-3.5173,-.3145,-.2842;-3.4591,1.7976,-.0179;-1.4516,-1.5791,.0082;-2.7355,-1.5413,-.3856;-4.5862,-.3424,-.5076;-.9134,-2.5257,-.0426;-3.212,-2.4423,-.7792;.3191,-.3744,.2696;-.9579,-.4965,1.6719; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=Z.log chk=Z.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 1 12 1 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 0 1 1 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 3 3 5 5 6 6 7 7 8 8 10 10 11 15 15 16 16 17 17 18 18 20 20 21 2 3 15 4 5 6 7 8 9 10 25 11 12 11 13 14 16 17 18 19 20 26 21 22 21 23 24 1.0934 1.4462 1.3528 1.093 1.3518 1.4572 1.3839 1.3504 1.0937 1.3664 1.07 1.4578 1.0924 1.3431 1.0907 1.0926 1.4591 1.3905 1.35 1.0939 1.3545 1.07 1.4582 1.0924 1.3435 1.0901 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 3 3 6 5 5 8 5 5 10 6 6 11 7 7 11 8 8 10 1 1 16 15 15 18 15 15 20 16 16 21 17 17 21 18 18 20 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 3 15 15 4 5 5 6 7 7 8 9 9 10 25 25 11 12 12 11 13 13 10 14 14 16 17 17 18 19 19 20 26 26 21 22 22 21 23 23 20 24 24 118.5251 118.7331 122.1343 118.4055 122.0552 119.3091 121.0402 139.4442 99.1688 121.2069 117.8178 120.8177 132.0347 87.9166 87.9166 120.335 120.5106 119.1186 104.3195 134.4708 118.8983 121.063 118.9613 119.9658 120.9478 140.9876 98.0591 120.7779 118.0277 120.898 130.9154 114.5423 114.5423 120.0416 120.5778 119.2702 103.5284 135.7282 118.8521 121.0372 119.0146 119.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 15 15 2 2 3 3 1 1 4 4 3 3 7 7 3 3 6 6 5 5 9 9 5 5 25 25 6 6 12 12 7 7 13 13 1 1 17 17 1 1 16 16 15 15 19 19 15 15 26 26 16 16 22 22 17 17 23 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 4 5 4 5 16 17 16 17 6 7 6 7 8 9 8 9 10 25 10 25 11 12 11 12 11 13 11 13 10 14 10 14 8 14 8 14 18 19 18 19 20 26 20 26 21 22 21 22 21 23 21 23 20 24 20 24 18 24 18 24 0.0643 -174.3826 171.0108 -3.436 5.458 -175.6222 -165.4704 13.4494 170.4512 -17.9459 -3.947 167.6559 -160.682 14.7898 24.8371 -159.6911 127.1245 41.815 -60.1568 -145.4663 -0.5825 177.2207 -175.9189 1.8844 54.1596 -144.1263 139.469 -58.8168 -8.1699 172.9681 173.9965 -4.8655 -11.1245 167.7262 -176.3067 2.544 152.8766 -20.9251 -26.4366 159.7617 -114.2808 65.7192 64.7836 -115.2164 -0.1952 -176.3477 173.4279 -2.7246 -57.5213 139.1836 122.4787 -40.8164 10.5271 -170.1236 -173.2701 6.0792 10.5964 -168.7469 177.3528 -1.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 270 A 256 A 434 270 804.9991654293 26 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= 5 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 26 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00528 0.01667 0.01710 0.01907 0.01925 0.02052 0.02074 0.02106 0.02154 0.02167 0.02208 0.02243 0.02264 0.02361 0.02462 0.02497 0.02621 0.02680 0.02731 0.02896 0.03566 0.03890 0.14706 0.14805 0.15671 0.16000 0.16001 0.16005 0.16008 0.16051 0.16164 0.16183 0.16261 0.16517 0.18208 0.19865 0.21988 0.22018 0.22187 0.22627 0.23155 0.23771 0.24123 0.31830 0.34282 0.34390 0.34403 0.34519 0.34523 0.34532 0.34539 0.34557 0.34745 0.34803 0.35588 0.36020 0.36122 0.36443 0.37495 0.37906 0.41985 0.46830 0.47575 0.48700 0.49577 0.52901 0.53583 0.54110 0.54275 0.56689 0.57184 -2.44614728e-09 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 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 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 2.07076 2.53974 2.79739 2.07076 2.79737 2.65126 2.65332 2.63488 2.06588 2.63161 2.06357 2.63597 2.06422 2.63876 2.06429 2.06400 2.65127 2.65328 2.63487 2.06588 2.63164 2.06358 2.63598 2.06422 2.63874 2.06429 2.06400 2.03648 2.00424 2.24243 2.03646 2.24240 2.00429 2.08521 2.13084 2.06644 2.10995 2.08309 2.09012 2.10712 2.08530 2.09075 2.09613 2.09049 2.09655 2.09937 2.08863 2.09517 2.08695 2.09838 2.09781 2.08518 2.13087 2.06645 2.10995 2.08308 2.09012 2.10711 2.08533 2.09073 2.09613 2.09050 2.09654 2.09937 2.08861 2.09519 2.08695 2.09837 2.09782 0.07394 -3.05856 -3.05852 0.09216 0.67863 -2.42239 -2.47195 0.71021 -2.47146 0.71079 0.67908 -2.42186 -3.13367 0.01632 -0.03123 3.11876 3.12673 -0.01036 0.02537 -3.11172 0.01588 -3.13037 -3.13414 0.00279 -0.00419 -3.13990 3.13288 -0.00283 0.00595 3.13708 -3.13096 0.00017 -0.01174 3.14031 3.12395 -0.00718 -3.13375 0.01626 -0.03123 3.11878 3.12677 -0.01027 0.02533 -3.11171 0.01592 -3.13037 -3.13412 0.00277 -0.00415 -3.13989 3.13288 -0.00286 0.00592 3.13706 -3.13096 0.00018 -0.01175 3.14029 3.12397 -0.00718 -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 -0.00001 -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 -0.00001 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 -0.00001 -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 0.00001 -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 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -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 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00022 0.00020 0.00023 0.00022 -0.00029 -0.00026 -0.00028 -0.00026 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00003 -0.00006 -0.00002 -0.00010 -0.00008 -0.00011 -0.00008 -0.00008 -0.00015 -0.00004 -0.00011 -0.00007 -0.00004 -0.00000 0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00002 -0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00008 0.00001 -0.00006 -0.00006 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 0.00011 0.00013 0.00012 0.00013 -0.00036 -0.00040 -0.00033 -0.00037 -0.00004 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00006 0.00001 -0.00005 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.07076 2.53973 2.79738 2.07076 2.79737 2.65126 2.65332 2.63488 2.06588 2.63162 2.06358 2.63596 2.06422 2.63876 2.06429 2.06400 2.65127 2.65330 2.63487 2.06588 2.63164 2.06358 2.63597 2.06422 2.63874 2.06429 2.06400 2.03646 2.00426 2.24244 2.03644 2.24244 2.00427 2.08519 2.13086 2.06644 2.10996 2.08308 2.09012 2.10711 2.08532 2.09075 2.09613 2.09050 2.09655 2.09938 2.08862 2.09517 2.08695 2.09837 2.09782 2.08519 2.13086 2.06645 2.10996 2.08307 2.09012 2.10710 2.08533 2.09074 2.09613 2.09050 2.09654 2.09938 2.08861 2.09518 2.08695 2.09837 2.09782 0.07390 -3.05857 -3.05857 0.09215 0.67875 -2.42226 -2.47183 0.71035 -2.47182 0.71038 0.67875 -2.42223 -3.13371 0.01630 -0.03123 3.11878 3.12674 -0.01035 0.02534 -3.11175 0.01590 -3.13037 -3.13414 0.00277 -0.00416 -3.13989 3.13292 -0.00281 0.00594 3.13707 -3.13096 0.00017 -0.01176 3.14030 3.12395 -0.00718 -3.13372 0.01628 -0.03121 3.11878 3.12676 -0.01034 0.02533 -3.11177 0.01588 -3.13038 -3.13415 0.00278 -0.00416 -3.13990 3.13293 -0.00281 0.00595 3.13709 -3.13096 0.00017 -0.01176 3.14029 3.12396 -0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001181 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.059655e-09 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 1 1 1 3 3 5 5 6 6 7 7 8 8 10 10 11 15 15 16 16 17 17 18 18 20 20 21 2 3 15 4 5 6 7 8 9 10 25 11 12 11 13 14 16 17 18 19 20 26 21 22 21 23 24 1.0958 1.344 1.4803 1.0958 1.4803 1.403 1.4041 1.3943 1.0932 1.3926 1.092 1.3949 1.0923 1.3964 1.0924 1.0922 1.403 1.4041 1.3943 1.0932 1.3926 1.092 1.3949 1.0923 1.3964 1.0924 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 5 5 8 5 5 10 6 6 11 7 7 11 8 8 10 1 1 16 15 15 18 15 15 20 16 16 21 17 17 21 18 18 20 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 3 15 15 4 5 5 6 7 7 8 9 9 10 25 25 11 12 12 11 13 13 10 14 14 16 17 17 18 19 19 20 26 26 21 22 22 21 23 23 20 24 24 116.6819 114.8348 128.4815 116.6807 128.4803 114.8372 119.4738 122.0882 118.3983 120.8913 119.3521 119.7549 120.7291 119.4792 119.7913 120.0996 119.7765 120.1234 120.285 119.6698 120.0444 119.5734 120.2281 120.1958 119.4717 122.09 118.3988 120.8912 119.3517 119.7553 120.7286 119.4809 119.79 120.0994 119.777 120.123 120.2852 119.6686 120.0453 119.5734 120.2277 120.1962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 15 2 2 3 3 1 1 4 4 3 3 7 7 3 3 6 6 5 5 9 9 5 5 25 25 6 6 12 12 7 7 13 13 1 1 17 17 1 1 16 16 15 15 19 19 15 15 26 26 16 16 22 22 17 17 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 4 5 4 5 16 17 16 17 6 7 6 7 8 9 8 9 10 25 10 25 11 12 11 12 11 13 11 13 10 14 10 14 8 14 8 14 18 19 18 19 20 26 20 26 21 22 21 22 21 23 21 23 20 24 20 24 18 24 18 4.2367 -175.2426 -175.2401 5.2806 38.8829 -138.7925 -141.6323 40.6923 -141.6042 40.725 38.9085 -138.7623 -179.5459 0.9352 -1.7891 178.6919 179.1482 -0.5934 1.4534 -178.2883 0.9097 -179.3573 -179.5732 0.1598 -0.2401 -179.9033 179.5007 -0.1624 0.3411 179.7416 -179.3909 0.0096 -0.6729 179.9265 178.989 -0.4117 -179.5504 0.9318 -1.7892 178.693 179.1505 -0.5887 1.4511 -178.288 0.912 -179.357 -179.5721 0.1588 -0.2377 -179.9023 179.5006 -0.1639 0.339 179.7405 -179.391 0.0105 -0.673 179.9252 178.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0181068765 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 168.14979999999997 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0.000000 4.675835 5.478988 5.229834 6.268778 5.002099 5.762673 4.606764 6.106502 6.374839 5.034226 5.775004 6.918316 5.155863 6.388759 3.416894 3.875626 2.153743 3.403812 4.968772 1.092374 2.161141 4.309654 0.000000 5.386381 5.913253 6.327999 7.351787 6.437994 7.524928 5.866480 8.022997 8.163861 6.495414 7.560148 8.965645 6.389469 8.214614 3.906449 3.407834 3.408760 2.161644 4.308241 2.162620 1.092219 2.492964 2.492648 0.000000 2.958329 3.927612 2.744687 3.678729 2.161693 3.402580 1.091995 3.879069 4.307351 2.154729 3.406388 4.971372 2.475866 4.307501 2.807547 3.515597 2.989193 4.202434 3.989903 3.775643 4.315279 5.032465 4.391444 5.199765 0.000000 2.744742 3.678957 2.958165 3.927563 2.806938 3.514661 2.988808 4.201422 3.988982 3.775041 4.314397 5.031380 4.391029 5.198877 2.161700 3.402596 1.092001 3.879077 4.307363 2.154733 3.406385 4.971380 2.475843 4.307499 3.137025 0.000000 C14H12 C1 1 C1 1 C1 1 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 0 168.14979999999997 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3.779272 4.099929 2.433347 1.394321 2.787146 0.000000 3.905620 4.548087 2.688322 2.566477 2.160349 1.093214 3.403110 2.156903 0.000000 4.524160 5.567207 3.798679 4.546218 2.430837 2.783334 1.392590 2.412094 3.876513 0.000000 5.252428 6.266381 4.294182 4.841651 2.814240 2.416741 2.418774 1.394893 3.405650 1.396373 0.000000 5.820657 6.677935 4.646455 4.808300 3.419281 2.156408 3.879463 1.092337 2.479348 3.404573 2.160625 0.000000 5.229933 6.268823 4.675821 5.478875 3.416912 3.875633 2.153742 3.403808 4.968778 1.092373 2.161144 4.309653 0.000000 6.327979 7.351780 5.386378 5.913288 3.906455 3.407841 3.408753 2.161641 4.308242 2.162629 1.092219 2.492969 2.492641 0.000000 1.480316 2.180530 2.544323 3.487805 3.188018 4.413844 3.282081 5.397564 4.838439 4.518947 5.444071 6.368379 5.002444 6.437985 0.000000 2.490652 2.740621 3.695294 4.530073 4.414064 5.721679 4.279008 6.669779 6.172408 5.481837 6.571386 7.679216 5.763414 7.525252 1.402994 0.000000 2.524095 3.376531 3.162769 4.191059 3.281775 4.278411 3.226517 5.021054 4.795587 4.163079 4.974131 5.937722 4.606793 5.866032 1.404056 2.411128 0.000000 3.779260 4.099786 4.912769 5.828564 5.397737 6.669692 5.021664 7.452547 7.213499 6.023041 7.174012 8.465681 6.107349 8.023291 2.433346 1.394311 2.787149 0.000000 2.688288 2.566135 3.905772 4.548138 4.838782 6.172587 4.796267 7.213789 6.546761 6.076264 7.176546 8.223685 6.375691 8.164389 2.160354 1.093215 3.403102 2.156899 0.000000 3.798697 4.546289 4.524114 5.567191 4.518749 5.481295 4.163242 6.022471 6.075589 4.856416 5.748670 6.924920 5.034478 6.495035 2.430828 2.783327 1.392604 2.412089 3.876506 0.000000 4.294184 4.841617 5.252448 6.266387 5.444077 6.571075 4.974568 7.173736 7.176046 5.749021 6.812601 8.136005 5.775652 7.560144 2.814234 2.416737 2.418777 1.394901 3.405651 1.396359 0.000000 4.646442 4.808107 5.820772 6.677979 6.368646 7.679241 5.938439 8.465822 8.223487 6.925647 8.136446 9.496321 6.919346 8.966123 3.419285 2.156404 3.879466 1.092337 2.479354 3.404564 2.160628 0.000000 4.675835 5.478988 5.229834 6.268778 5.002099 5.762673 4.606764 6.106502 6.374839 5.034226 5.775004 6.918316 5.155863 6.388759 3.416894 3.875626 2.153743 3.403812 4.968772 1.092374 2.161141 4.309654 0.000000 5.386381 5.913253 6.327999 7.351787 6.437994 7.524928 5.866480 8.022997 8.163861 6.495414 7.560148 8.965645 6.389469 8.214614 3.906449 3.407834 3.408760 2.161644 4.308241 2.162620 1.092219 2.492964 2.492648 0.000000 2.958329 3.927612 2.744687 3.678729 2.161693 3.402580 1.091995 3.879069 4.307351 2.154729 3.406388 4.971372 2.475866 4.307501 2.807547 3.515597 2.989193 4.202434 3.989903 3.775643 4.315279 5.032465 4.391444 5.199765 0.000000 2.744742 3.678957 2.958165 3.927563 2.806938 3.514661 2.988808 4.201422 3.988982 3.775041 4.314397 5.031380 4.391029 5.198877 2.161700 3.402596 1.092001 3.879077 4.307363 2.154733 3.406385 4.971380 2.475843 4.307499 3.137025 0.000000 C14H12 C1 1 C1 1 C1 1 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 0 168.14979999999997 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6717,1.9281,.0209;-1.1647,2.9065,0;.6716,1.9282,-.0209;1.1645,2.9066,-.0001;1.5907,.7706,-.1029;2.7926,.7909,.6204;1.3235,-.3373,-.923;3.6843,-.2792,.5574;3.0264,1.6557,1.247;2.2166,-1.4035,-.9919;3.3974,-1.3823,-.2467;4.6101,-.2488,1.1363;1.9922,-2.2561,-1.6369;4.0963,-2.2199,-.301;-1.5907,.7705,.1029;-2.793,.791,-.62;-1.3232,-.3376,.9225;-3.6845,-.2791,-.5569;-3.027,1.656,-1.2462;-2.2163,-1.4039,.9915;-3.3973,-1.3825,.2468;-4.6105,-.2486,-1.1355;-1.9916,-2.2567,1.6361;-4.0962,-2.2201,.301;.4064,-.3587,-1.5154;-.4059,-.3591,1.5146; 1.4965079 0.4190331 0.3643395 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 1 -8.24280500e-01 -6.06257221e-01 -2.60107654e-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 6 1 6 1 6 6 6 6 1 6 6 1 1 1 6 6 6 6 1 6 6 1 1 1 1 1 0.076489702 0.018937593 0.000386084 -0.001528833 -0.001558139 0.001206855 -0.083643114 0.045560373 0.003898077 0.000535851 -0.002027880 0.000096311 0.141703163 -0.031990692 0.012340327 -0.001519575 0.042244154 -0.013024815 -0.126394217 0.016468205 0.006586529 -0.000495569 -0.037911167 -0.000424782 0.005092249 0.001130437 -0.005651528 0.079666767 -0.015762344 0.006207027 0.064699140 -0.016067947 -0.031817493 -0.000649072 -0.000277282 -0.000412885 -0.011348208 0.007848853 0.004764004 0.006877175 -0.000338563 -0.003106583 -0.107196070 -0.003281768 -0.012814541 0.005507067 0.027178935 -0.020158520 0.143761629 0.016308265 0.068123232 -0.016583863 -0.027346734 -0.003898296 -0.001281527 0.001041958 -0.002619466 -0.054471476 -0.041367714 -0.036325522 -0.042692153 -0.001374125 -0.031101600 0.001380996 -0.000582938 0.000128211 0.005623962 0.006536535 0.014655162 -0.003226865 0.000028646 -0.001797267 -0.087146825 -0.002650127 0.024613949 0.006839667 -0.000746537 0.020147531 0.143761629 0.040173645 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -540.137877781920 -540.137885625269 -0.000007843349 -540.137886324042 -0.000000698773 -540.137886353551 -0.000000029510 -540.137886354408 -0.000000000857 -540.137886354619 -0.000000000211 -540.137886354634 -0.000000000015 -540.137886355 7 5.338888773070e+02 -2.786280214852e+03 9.437024127176e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145572206 LenY= 3145498865 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT20587.700S 2026-01-21T13:33:38.000 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 C H C H C C C C H C C H H H C C C C H C C H H H H H 0.023053 0.041961 -0.173492 0.019049 -0.011349 -0.048954 0.058748 -0.017056 0.015864 -0.118821 -0.062510 0.037670 0.055095 0.014182 -0.074826 -0.033613 0.082049 -0.075847 0.044162 -0.046101 -0.035004 0.033975 0.070130 0.048555 0.061573 0.091507 -0.00000 -10.31659 -10.31653 -10.31157 -10.31086 -10.30714 -10.30714 -10.30682 -10.30681 -10.30670 -10.30670 -10.30638 -10.30634 -10.30615 -10.30614 -0.96447 -0.95587 -0.89764 -0.85445 -0.84293 -0.84056 -0.81069 -0.72607 -0.70123 -0.69443 -0.68794 -0.64586 -0.61592 -0.58473 -0.57004 -0.55025 -0.54531 -0.53336 -0.52196 -0.51004 -0.50916 -0.50460 -0.47393 -0.46633 -0.46631 -0.43686 -0.43034 -0.42513 -0.41781 -0.38770 -0.34641 -0.33931 -0.33347 -0.29641 0.01371 0.04833 0.06296 0.06443 0.11953 0.14427 0.15056 0.16476 0.18111 0.18962 0.20259 0.20450 0.21791 0.22869 0.22958 0.23800 0.23927 0.25552 0.25976 0.30617 0.33743 0.36382 0.36391 0.36699 0.36801 0.37695 0.37716 0.39309 0.42833 0.43384 0.44591 0.45493 0.45646 0.47227 0.49008 0.49643 0.49971 0.50312 0.52244 0.52336 0.53890 0.54090 0.55519 0.55555 0.57230 0.57410 0.58133 0.58527 0.59485 0.59506 0.61354 0.62881 0.64234 0.65127 0.68121 0.68402 0.69730 0.70158 0.71952 0.72459 0.73155 0.74266 0.74520 0.74853 0.75763 0.75774 0.76219 0.77155 0.77561 0.77887 0.79161 0.79846 0.80547 0.82636 0.83482 0.83868 0.83913 0.84534 0.86616 0.87167 0.87575 0.90156 0.90299 0.93885 0.96501 0.97048 0.99556 1.02284 1.02696 1.03210 1.05267 1.14372 1.14407 1.16868 1.17883 1.20224 1.27085 1.28506 1.31594 1.32261 1.33281 1.33919 1.34591 1.35774 1.36105 1.36745 1.38265 1.38507 1.40372 1.41378 1.41527 1.53386 1.59419 1.60504 1.62768 1.69371 1.70669 1.74190 1.75140 1.75827 1.78244 1.78572 1.78735 1.81192 1.81341 1.82991 1.83346 1.83393 1.83877 1.83967 1.84505 1.85654 1.85920 1.87519 1.88330 1.89721 1.90701 1.91738 1.92466 1.94795 1.96451 2.01857 2.02505 2.03222 2.04011 2.04804 2.05184 2.06648 2.06879 2.07652 2.08785 2.13219 2.14843 2.18206 2.18289 2.19552 2.19969 2.20913 2.22147 2.24082 2.24797 2.25966 2.27235 2.31697 2.36238 2.37366 2.37940 2.39003 2.39154 2.39756 2.42372 2.42876 2.43131 2.43243 2.46072 2.48242 2.54039 2.57787 2.60769 2.67406 2.68752 2.70387 2.70394 2.71325 2.71714 2.73226 2.80091 2.81157 2.81453 2.81720 2.82896 2.87141 2.87967 2.95563 2.95719 2.96594 2.97640 3.00134 3.03340 3.14227 3.14704 3.20757 3.21946 3.28231 3.33092 3.44744 3.71196 3.73822 1-A. 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 C H C H C C C C H C C H H H C C C C H C C H H H H H -0.029568 0.048000 -0.029589 0.048016 -0.019806 -0.044090 -0.018939 -0.032726 0.026614 -0.039671 -0.033050 0.038417 0.037458 0.038766 -0.019770 -0.044106 -0.018969 -0.032724 0.026616 -0.039669 -0.033047 0.038417 0.037457 0.038766 0.028594 0.028605 -0.00000 -4.89031475e-06 -6.15259562e-02 8.97597996e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.1564 0.0000 0.1564 -73.6954 -73.9492 -82.9582 -0.0018 5.8372 0.0003 3.1722 2.9184 -6.0906 -0.0018 5.8372 0.0003 -0.0168 2.6772 -0.0020 -0.0032 -15.9101 0.0033 0.0098 -4.6584 0.0005 12.8576 -2943.4905 -756.3941 -325.7414 -0.0343 138.5949 -0.0001 -0.0044 15.1883 0.0117 -596.1390 -588.5791 -184.9842 0.0009 -7.3683 -0.0051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -540.1378864 6.267E-9 4.179E-6 2.3102071,2.1480814,-4.4582885,0.3184321,4.3650956,-0.389996 C01 [X(C14H12)] 0.0012718 -0.0613508 0.004462 -0.000002774 -0.000007866 0.000001742 0.000003189 0.000001454 0.000001381 -0.000006643 -0.000001518 0.000004070 -0.000000430 0.000000108 -0.000002580 0.000005068 0.000004011 -0.000005043 0.000004547 -0.000004684 -0.000000812 -0.000005897 0.000004810 0.000000978 -0.000002364 0.000002571 0.000001203 -0.000000464 -0.000000004 -0.000000399 0.000010786 -0.000000929 0.000003820 -0.000005031 -0.000000977 -0.000004055 0.000000583 -0.000000591 -0.000001688 -0.000001572 0.000000484 -0.000000766 0.000000109 0.000000021 -0.000000462 0.000004548 0.000016531 -0.000013034 0.000001101 -0.000004050 0.000001585 0.000002678 -0.000009585 0.000012398 -0.000001963 0.000000128 0.000003922 0.000000224 -0.000000192 0.000000549 0.000003136 0.000003363 -0.000000155 -0.000001144 -0.000000007 -0.000002875 -0.000000429 -0.000000105 0.000001098 -0.000000091 0.000000475 0.000000459 -0.000000051 0.000000004 0.000000793 -0.000006176 -0.000001907 0.000000279 -0.000000940 -0.000001545 -0.000002410 168.14979999999997 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7391,1.881,-.1498;-1.2522,2.8447,-.2435;.6041,1.9063,-.1861;1.0765,2.8939,-.2342;1.5474,.7655,-.1804;2.7447,.8634,.5444;1.3078,-.4042,-.9192;3.6587,-.1894,.5625;2.957,1.776,1.1077;2.2233,-1.4535,-.9072;3.3992,-1.3536,-.1608;4.5804,-.0977,1.1415;2.0202,-2.355,-1.4897;4.1157,-2.1779,-.1514;-1.6343,.7132,.0121;-2.8327,.656,-.7152;-1.3484,-.3269,.9108;-3.7022,-.4254,-.5785;-3.0812,1.4683,-1.4034;-2.2196,-1.404,1.0532;-3.3966,-1.4614,.3041;-4.6254,-.4562,-1.1615;-1.9808,-2.203,1.7587;-4.0783,-2.3074,.416;.3947,-.4876,-1.5122;-.4341,-.2862,1.5066; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 72 C1[X(C14H12)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 168.14979999999997 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7391,1.881,-.1498;-1.2522,2.8447,-.2435;.6041,1.9063,-.1861;1.0765,2.8939,-.2342;1.5474,.7655,-.1804;2.7447,.8634,.5444;1.3078,-.4042,-.9192;3.6587,-.1894,.5625;2.957,1.776,1.1077;2.2233,-1.4535,-.9072;3.3992,-1.3536,-.1608;4.5804,-.0977,1.1415;2.0202,-2.355,-1.4897;4.1157,-2.1779,-.1514;-1.6343,.7132,.0121;-2.8327,.656,-.7152;-1.3484,-.3269,.9108;-3.7022,-.4254,-.5785;-3.0812,1.4683,-1.4034;-2.2196,-1.404,1.0532;-3.3966,-1.4614,.3041;-4.6254,-.4562,-1.1615;-1.9808,-2.203,1.7587;-4.0783,-2.3074,.416;.3947,-.4876,-1.5122;-.4341,-.2862,1.5066; coments Redundant internal coordinates found in file. (old form). 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 12 1 12 1 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "Z.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 1 1 1 3 3 5 5 6 6 7 7 8 8 10 10 11 15 15 16 16 17 17 18 18 20 20 21 2 3 15 4 5 6 7 8 9 10 25 11 12 11 13 14 16 17 18 19 20 26 21 22 21 23 24 1.0958 1.344 1.4803 1.0958 1.4803 1.403 1.4041 1.3943 1.0932 1.3926 1.092 1.3949 1.0923 1.3964 1.0924 1.0922 1.403 1.4041 1.3943 1.0932 1.3926 1.092 1.3949 1.0923 1.3964 1.0924 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 3 3 6 5 5 8 5 5 10 6 6 11 7 7 11 8 8 10 1 1 16 15 15 18 15 15 20 16 16 21 17 17 21 18 18 20 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 3 15 15 4 5 5 6 7 7 8 9 9 10 25 25 11 12 12 11 13 13 10 14 14 16 17 17 18 19 19 20 26 26 21 22 22 21 23 23 20 24 24 116.6819 114.8348 128.4815 116.6807 128.4803 114.8372 119.4738 122.0882 118.3983 120.8913 119.3521 119.7549 120.7291 119.4792 119.7913 120.0996 119.7765 120.1234 120.285 119.6698 120.0444 119.5734 120.2281 120.1958 119.4717 122.09 118.3988 120.8912 119.3517 119.7553 120.7286 119.4809 119.79 120.0994 119.777 120.123 120.2852 119.6686 120.0453 119.5734 120.2277 120.1962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 15 15 2 2 3 3 1 1 4 4 3 3 7 7 3 3 6 6 5 5 9 9 5 5 25 25 6 6 12 12 7 7 13 13 1 1 17 17 1 1 16 16 15 15 19 19 15 15 26 26 16 16 22 22 17 17 23 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 4 5 4 5 16 17 16 17 6 7 6 7 8 9 8 9 10 25 10 25 11 12 11 12 11 13 11 13 10 14 10 14 8 14 8 14 18 19 18 19 20 26 20 26 21 22 21 22 21 23 21 23 20 24 20 24 18 24 18 24 4.2367 -175.2426 -175.2401 5.2806 38.8829 -138.7925 -141.6323 40.6923 -141.6042 40.725 38.9085 -138.7623 -179.5459 0.9352 -1.7891 178.6919 179.1482 -0.5934 1.4534 -178.2883 0.9097 -179.3573 -179.5732 0.1598 -0.2401 -179.9033 179.5007 -0.1624 0.3411 179.7416 -179.3909 0.0096 -0.6729 179.9265 178.989 -0.4117 -179.5504 0.9318 -1.7892 178.693 179.1505 -0.5887 1.4511 -178.288 0.912 -179.357 -179.5721 0.1588 -0.2377 -179.9023 179.5006 -0.1639 0.339 179.7405 -179.391 0.0105 -0.673 179.9252 178.9903 -0.4115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00383 0.00540 0.01698 0.01719 0.01836 0.01841 0.01902 0.01932 0.02144 0.02299 0.02430 0.02501 0.02516 0.02641 0.02669 0.02721 0.02761 0.02951 0.02964 0.03039 0.03058 0.03137 0.03429 0.10899 0.10901 0.11422 0.11451 0.11819 0.11837 0.12200 0.12206 0.12320 0.12373 0.12622 0.12631 0.15967 0.17935 0.18533 0.19293 0.19296 0.19591 0.19706 0.19840 0.19863 0.27970 0.28960 0.31121 0.34060 0.35496 0.35646 0.35834 0.36143 0.36147 0.36357 0.36362 0.36404 0.36419 0.36569 0.36587 0.36783 0.39051 0.42953 0.42997 0.43254 0.44278 0.48613 0.48707 0.48989 0.49002 0.52446 0.52495 0.64548 Angle between quadratic step and forces= 71.20 degrees. 1 2 0.00032927 0.00000006 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 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 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 2.07076 2.53974 2.79739 2.07076 2.79737 2.65126 2.65332 2.63488 2.06588 2.63161 2.06357 2.63597 2.06422 2.63876 2.06429 2.06400 2.65127 2.65328 2.63487 2.06588 2.63164 2.06358 2.63598 2.06422 2.63874 2.06429 2.06400 2.03648 2.00424 2.24243 2.03646 2.24240 2.00429 2.08521 2.13084 2.06644 2.10995 2.08309 2.09012 2.10712 2.08530 2.09075 2.09613 2.09049 2.09655 2.09937 2.08863 2.09517 2.08695 2.09838 2.09781 2.08518 2.13087 2.06645 2.10995 2.08308 2.09012 2.10711 2.08533 2.09073 2.09613 2.09050 2.09654 2.09937 2.08861 2.09519 2.08695 2.09837 2.09782 0.07394 -3.05856 -3.05852 0.09216 0.67863 -2.42239 -2.47195 0.71021 -2.47146 0.71079 0.67908 -2.42186 -3.13367 0.01632 -0.03123 3.11876 3.12673 -0.01036 0.02537 -3.11172 0.01588 -3.13037 -3.13414 0.00279 -0.00419 -3.13990 3.13288 -0.00283 0.00595 3.13708 -3.13096 0.00017 -0.01174 3.14031 3.12395 -0.00718 -3.13375 0.01626 -0.03123 3.11878 3.12677 -0.01027 0.02533 -3.11171 0.01592 -3.13037 -3.13412 0.00277 -0.00415 -3.13989 3.13288 -0.00286 0.00592 3.13706 -3.13096 0.00018 -0.01175 3.14029 3.12397 -0.00718 -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 -0.00001 -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 -0.00001 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 -0.00001 -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 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00003 0.00005 -0.00003 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00006 -0.00002 -0.00006 -0.00002 0.00014 0.00015 0.00014 0.00015 -0.00039 -0.00045 -0.00034 -0.00041 -0.00005 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00005 0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00007 0.00001 -0.00006 -0.00003 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00005 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00003 0.00005 -0.00003 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00006 -0.00002 -0.00006 -0.00002 0.00014 0.00015 0.00014 0.00015 -0.00039 -0.00045 -0.00034 -0.00041 -0.00005 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00005 0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00007 0.00001 -0.00006 -0.00003 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00005 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.07076 2.53974 2.79736 2.07076 2.79736 2.65127 2.65331 2.63487 2.06588 2.63163 2.06358 2.63597 2.06422 2.63875 2.06429 2.06400 2.65127 2.65331 2.63487 2.06588 2.63163 2.06358 2.63597 2.06422 2.63875 2.06429 2.06400 2.03644 2.00426 2.24245 2.03644 2.24245 2.00426 2.08519 2.13087 2.06644 2.10996 2.08307 2.09012 2.10711 2.08533 2.09074 2.09613 2.09050 2.09655 2.09938 2.08861 2.09518 2.08695 2.09837 2.09782 2.08519 2.13086 2.06644 2.10996 2.08307 2.09012 2.10711 2.08533 2.09074 2.09613 2.09050 2.09655 2.09938 2.08861 2.09518 2.08695 2.09837 2.09782 0.07389 -3.05858 -3.05858 0.09215 0.67877 -2.42224 -2.47181 0.71037 -2.47184 0.71033 0.67874 -2.42227 -3.13372 0.01628 -0.03122 3.11879 3.12676 -0.01034 0.02534 -3.11177 0.01589 -3.13038 -3.13415 0.00277 -0.00416 -3.13990 3.13293 -0.00281 0.00594 3.13708 -3.13096 0.00018 -0.01175 3.14029 3.12396 -0.00718 -3.13372 0.01628 -0.03122 3.11879 3.12676 -0.01034 0.02534 -3.11177 0.01589 -3.13037 -3.13415 0.00277 -0.00416 -3.13990 3.13293 -0.00281 0.00594 3.13708 -3.13096 0.00018 -0.01175 3.14029 3.12396 -0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001289 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.702645e-09 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 1 1 1 3 3 5 5 6 6 7 7 8 8 10 10 11 15 15 16 16 17 17 18 18 20 20 21 2 3 15 4 5 6 7 8 9 10 25 11 12 11 13 14 16 17 18 19 20 26 21 22 21 23 24 1.0958 1.344 1.4803 1.0958 1.4803 1.403 1.4041 1.3943 1.0932 1.3926 1.092 1.3949 1.0923 1.3964 1.0924 1.0922 1.403 1.4041 1.3943 1.0932 1.3926 1.092 1.3949 1.0923 1.3964 1.0924 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 5 5 8 5 5 10 6 6 11 7 7 11 8 8 10 1 1 16 15 15 18 15 15 20 16 16 21 17 17 21 18 18 20 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 3 15 15 4 5 5 6 7 7 8 9 9 10 25 25 11 12 12 11 13 13 10 14 14 16 17 17 18 19 19 20 26 26 21 22 22 21 23 23 20 24 24 116.6819 114.8348 128.4815 116.6807 128.4803 114.8372 119.4738 122.0882 118.3983 120.8913 119.3521 119.7549 120.7291 119.4792 119.7913 120.0996 119.7765 120.1234 120.285 119.6698 120.0444 119.5734 120.2281 120.1958 119.4717 122.09 118.3988 120.8912 119.3517 119.7553 120.7286 119.4809 119.79 120.0994 119.777 120.123 120.2852 119.6686 120.0453 119.5734 120.2277 120.1962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 15 2 2 3 3 1 1 4 4 3 3 7 7 3 3 6 6 5 5 9 9 5 5 25 25 6 6 12 12 7 7 13 13 1 1 17 17 1 1 16 16 15 15 19 19 15 15 26 26 16 16 22 22 17 17 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 4 5 4 5 16 17 16 17 6 7 6 7 8 9 8 9 10 25 10 25 11 12 11 12 11 13 11 13 10 14 10 14 8 14 8 14 18 19 18 19 20 26 20 26 21 22 21 22 21 23 21 23 20 24 20 24 18 24 18 4.2367 -175.2426 -175.2401 5.2806 38.8829 -138.7925 -141.6323 40.6923 -141.6042 40.725 38.9085 -138.7623 -179.5459 0.9352 -1.7891 178.6919 179.1482 -0.5934 1.4534 -178.2883 0.9097 -179.3573 -179.5732 0.1598 -0.2401 -179.9033 179.5007 -0.1624 0.3411 179.7416 -179.3909 0.0096 -0.6729 179.9265 178.989 -0.4117 -179.5504 0.9318 -1.7892 178.693 179.1505 -0.5887 1.4511 -178.288 0.912 -179.357 -179.5721 0.1588 -0.2377 -179.9023 179.5006 -0.1639 0.339 179.7405 -179.391 0.0105 -0.673 179.9252 178.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 256 A 256 434 270 48 48 768.5671914136 26 26 26 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0161529407 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.095801 0.000000 1.343972 2.080782 0.000000 2.080769 2.329185 1.095800 0.000000 2.544302 3.487800 1.480307 2.180551 0.000000 3.695186 4.530033 2.490662 2.740810 1.402984 0.000000 3.162865 4.191101 2.524082 3.376426 1.404074 2.411130 0.000000 4.912690 5.828539 3.779272 4.099929 2.433347 1.394321 2.787146 0.000000 3.905620 4.548087 2.688322 2.566477 2.160349 1.093214 3.403110 2.156903 0.000000 4.524160 5.567207 3.798679 4.546218 2.430837 2.783334 1.392590 2.412094 3.876513 0.000000 5.252428 6.266381 4.294182 4.841651 2.814240 2.416741 2.418774 1.394893 3.405650 1.396373 0.000000 5.820657 6.677935 4.646455 4.808300 3.419281 2.156408 3.879463 1.092337 2.479348 3.404573 2.160625 0.000000 5.229933 6.268823 4.675821 5.478875 3.416912 3.875633 2.153742 3.403808 4.968778 1.092373 2.161144 4.309653 0.000000 6.327979 7.351780 5.386378 5.913288 3.906455 3.407841 3.408753 2.161641 4.308242 2.162629 1.092219 2.492969 2.492641 0.000000 1.480316 2.180530 2.544323 3.487805 3.188018 4.413844 3.282081 5.397564 4.838439 4.518947 5.444071 6.368379 5.002444 6.437985 0.000000 2.490652 2.740621 3.695294 4.530073 4.414064 5.721679 4.279008 6.669779 6.172408 5.481837 6.571386 7.679216 5.763414 7.525252 1.402994 0.000000 2.524095 3.376531 3.162769 4.191059 3.281775 4.278411 3.226517 5.021054 4.795587 4.163079 4.974131 5.937722 4.606793 5.866032 1.404056 2.411128 0.000000 3.779260 4.099786 4.912769 5.828564 5.397737 6.669692 5.021664 7.452547 7.213499 6.023041 7.174012 8.465681 6.107349 8.023291 2.433346 1.394311 2.787149 0.000000 2.688288 2.566135 3.905772 4.548138 4.838782 6.172587 4.796267 7.213789 6.546761 6.076264 7.176546 8.223685 6.375691 8.164389 2.160354 1.093215 3.403102 2.156899 0.000000 3.798697 4.546289 4.524114 5.567191 4.518749 5.481295 4.163242 6.022471 6.075589 4.856416 5.748670 6.924920 5.034478 6.495035 2.430828 2.783327 1.392604 2.412089 3.876506 0.000000 4.294184 4.841617 5.252448 6.266387 5.444077 6.571075 4.974568 7.173736 7.176046 5.749021 6.812601 8.136005 5.775652 7.560144 2.814234 2.416737 2.418777 1.394901 3.405651 1.396359 0.000000 4.646442 4.808107 5.820772 6.677979 6.368646 7.679241 5.938439 8.465822 8.223487 6.925647 8.136446 9.496321 6.919346 8.966123 3.419285 2.156404 3.879466 1.092337 2.479354 3.404564 2.160628 0.000000 4.675835 5.478988 5.229834 6.268778 5.002099 5.762673 4.606764 6.106502 6.374839 5.034226 5.775004 6.918316 5.155863 6.388759 3.416894 3.875626 2.153743 3.403812 4.968772 1.092374 2.161141 4.309654 0.000000 5.386381 5.913253 6.327999 7.351787 6.437994 7.524928 5.866480 8.022997 8.163861 6.495414 7.560148 8.965645 6.389469 8.214614 3.906449 3.407834 3.408760 2.161644 4.308241 2.162620 1.092219 2.492964 2.492648 0.000000 2.958329 3.927612 2.744687 3.678729 2.161693 3.402580 1.091995 3.879069 4.307351 2.154729 3.406388 4.971372 2.475866 4.307501 2.807547 3.515597 2.989193 4.202434 3.989903 3.775643 4.315279 5.032465 4.391444 5.199765 0.000000 2.744742 3.678957 2.958165 3.927563 2.806938 3.514661 2.988808 4.201422 3.988982 3.775041 4.314397 5.031380 4.391029 5.198877 2.161700 3.402596 1.092001 3.879077 4.307363 2.154733 3.406385 4.971380 2.475843 4.307499 3.137025 0.000000 C14H12 C1 1 C1 1 C1 1 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 0 168.14979999999997 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6717,1.9281,.0209;-1.1647,2.9065,0;.6716,1.9282,-.0209;1.1645,2.9066,-.0001;1.5907,.7706,-.1029;2.7926,.7909,.6204;1.3235,-.3373,-.923;3.6843,-.2792,.5574;3.0264,1.6557,1.247;2.2166,-1.4035,-.9919;3.3974,-1.3823,-.2467;4.6101,-.2488,1.1363;1.9922,-2.2561,-1.6369;4.0963,-2.2199,-.301;-1.5907,.7705,.1029;-2.793,.791,-.62;-1.3232,-.3376,.9225;-3.6845,-.2791,-.5569;-3.027,1.656,-1.2462;-2.2163,-1.4039,.9915;-3.3973,-1.3825,.2468;-4.6105,-.2486,-1.1355;-1.9916,-2.2567,1.6361;-4.0962,-2.2201,.301;.4064,-.3587,-1.5154;-.4059,-.3591,1.5146; 1.4965079 0.4190331 0.3643395 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -540.137886354623 -540.137886355 1 5.338888771030e+02 -2.786280214524e+03 9.437024125937e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145572206 LenY= 3145498865 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 7819 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1117049685. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.23D-14 1.23D-09 XBig12= 1.04D+02 5.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 7.40D+00 6.63D-01. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 2.04D-01 1.18D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 2.96D-03 9.00D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 2.05D-05 5.84D-04. 78 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 1.28D-07 4.30D-05. 61 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 7.19D-10 2.56D-06. 16 vectors produced by pass 7 Test12= 1.23D-14 1.23D-09 XBig12= 3.14D-12 1.87D-07. 3 vectors produced by pass 8 Test12= 1.23D-14 1.23D-09 XBig12= 1.43D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-15 Solved reduced A of dimension 548 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.141 -0.006 202.864 37.667 0.002 131.191 199.927 -0.007 175.988 32.059 0.002 122.547 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT3069.500S 2026-01-21T13:35:55.000 -10.31659 -10.31653 -10.31157 -10.31086 -10.30714 -10.30714 -10.30682 -10.30681 -10.30670 -10.30670 -10.30638 -10.30634 -10.30615 -10.30614 -0.96447 -0.95587 -0.89764 -0.85445 -0.84293 -0.84056 -0.81069 -0.72607 -0.70123 -0.69443 -0.68794 -0.64586 -0.61592 -0.58473 -0.57004 -0.55025 -0.54531 -0.53336 -0.52196 -0.51004 -0.50916 -0.50460 -0.47393 -0.46633 -0.46631 -0.43686 -0.43034 -0.42513 -0.41781 -0.38770 -0.34641 -0.33931 -0.33347 -0.29641 0.01371 0.04833 0.06296 0.06443 0.11953 0.14427 0.15056 0.16476 0.18111 0.18962 0.20259 0.20450 0.21791 0.22869 0.22958 0.23800 0.23927 0.25552 0.25976 0.30617 0.33743 0.36382 0.36391 0.36699 0.36801 0.37695 0.37716 0.39309 0.42833 0.43384 0.44591 0.45493 0.45646 0.47227 0.49008 0.49643 0.49971 0.50312 0.52244 0.52336 0.53890 0.54090 0.55519 0.55555 0.57230 0.57410 0.58133 0.58527 0.59485 0.59506 0.61354 0.62881 0.64234 0.65127 0.68121 0.68402 0.69730 0.70158 0.71952 0.72459 0.73155 0.74266 0.74520 0.74853 0.75763 0.75774 0.76219 0.77155 0.77561 0.77887 0.79161 0.79846 0.80547 0.82636 0.83482 0.83868 0.83913 0.84534 0.86616 0.87167 0.87575 0.90156 0.90299 0.93885 0.96501 0.97048 0.99556 1.02284 1.02696 1.03210 1.05267 1.14372 1.14407 1.16868 1.17883 1.20224 1.27085 1.28506 1.31594 1.32261 1.33281 1.33919 1.34591 1.35774 1.36105 1.36745 1.38265 1.38507 1.40372 1.41378 1.41527 1.53386 1.59419 1.60504 1.62768 1.69371 1.70669 1.74190 1.75140 1.75827 1.78244 1.78572 1.78735 1.81192 1.81341 1.82991 1.83346 1.83393 1.83877 1.83967 1.84505 1.85654 1.85920 1.87519 1.88330 1.89721 1.90701 1.91738 1.92466 1.94795 1.96451 2.01857 2.02505 2.03222 2.04011 2.04804 2.05184 2.06648 2.06879 2.07652 2.08785 2.13219 2.14843 2.18206 2.18289 2.19552 2.19969 2.20913 2.22147 2.24082 2.24797 2.25966 2.27235 2.31697 2.36238 2.37366 2.37940 2.39003 2.39154 2.39756 2.42372 2.42876 2.43131 2.43243 2.46072 2.48242 2.54039 2.57787 2.60769 2.67406 2.68752 2.70387 2.70394 2.71325 2.71714 2.73226 2.80091 2.81157 2.81453 2.81720 2.82896 2.87141 2.87967 2.95563 2.95719 2.96594 2.97640 3.00134 3.03340 3.14227 3.14704 3.20757 3.21946 3.28231 3.33092 3.44744 3.71196 3.73822 1-A. 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 C H C H C C C C H C C H H H C C C C H C C H H H H H -0.029568 0.048000 -0.029590 0.048016 -0.019806 -0.044090 -0.018939 -0.032726 0.026614 -0.039671 -0.033049 0.038417 0.037458 0.038766 -0.019770 -0.044106 -0.018969 -0.032724 0.026615 -0.039669 -0.033047 0.038417 0.037457 0.038766 0.028594 0.028605 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 7 8 10 11 15 16 17 18 20 21 C C C C C C C C C C C C C C 0.018432 0.018426 -0.019806 -0.017476 0.009655 0.005691 -0.002213 0.005716 -0.019770 -0.017490 0.009636 0.005692 -0.002212 0.005719 0.00000 -4.01177320e-06 -6.15256648e-02 8.59782899e-06 2.62141283e+02 -6.33205218e-03 2.02864370e+02 3.76665485e+01 1.72017593e-03 1.31190682e+02 -6.5985 0.0003 0.0004 0.0005 11.3797 12.3218 33.8157 43.0608 77.6678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8040 42.9509 77.6182 156.0511 170.5731 265.0895 265.6658 421.5059 425.7029 429.5965 459.4244 513.9901 533.7010 587.2346 633.9966 635.3956 701.3949 727.9692 730.0871 753.7322 778.6746 802.1312 810.3354 881.6191 882.4138 887.6154 964.3520 974.6884 1018.7584 1019.4531 1020.5774 1023.6889 1025.3481 1043.6457 1044.1598 1061.2053 1061.9331 1110.2847 1112.8228 1171.1845 1171.8458 1187.1118 1197.8763 1198.4263 1234.9640 1261.6418 1335.2611 1345.5709 1363.0181 1368.6701 1430.1645 1487.7507 1490.8056 1538.3034 1547.4172 1661.7489 1664.7155 1691.3249 1695.2640 1745.1921 3164.9926 3183.2639 3197.8211 3197.8326 3204.7945 3204.9947 3214.0322 3214.0673 3222.8345 3222.9418 3229.1038 3229.1720 4.5462 3.8302 4.1086 4.3759 4.4813 2.9414 4.5463 2.8786 3.3010 3.3099 3.2051 4.1016 5.5192 2.9425 6.3155 6.1871 3.0724 1.6011 1.4975 2.0589 3.9542 2.2926 2.0136 1.2538 1.4378 2.1328 1.4127 1.5671 5.7409 4.7393 1.3780 1.3734 1.3707 1.3354 1.3378 2.1488 2.0540 1.4883 1.4638 1.0950 1.0916 1.9757 1.1074 1.1135 1.9936 1.4739 1.7812 1.3716 3.0531 4.2052 1.6874 2.4083 2.3798 2.4284 2.6774 6.1666 6.1052 6.1761 6.2926 8.1678 1.0852 1.0959 1.0886 1.0886 1.0888 1.0889 1.0936 1.0936 1.0966 1.0963 1.1004 1.1004 0.0031 0.0042 0.0146 0.0628 0.0768 0.1218 0.1891 0.3013 0.3525 0.3599 0.3986 0.6384 0.9262 0.5978 1.4956 1.4717 0.8905 0.4999 0.4703 0.6892 1.4126 0.8691 0.7790 0.5742 0.6596 0.9900 0.7740 0.8771 3.5105 2.9020 0.8457 0.8480 0.8491 0.8570 0.8594 1.4258 1.3647 1.0809 1.0680 0.8849 0.8832 1.6404 0.9363 0.9422 1.7914 1.3823 1.8711 1.4631 3.3419 4.6412 2.0334 3.1407 3.1163 3.3857 3.7773 10.0329 9.9685 10.4092 10.6550 14.6569 6.4049 6.5427 6.5588 6.5589 6.5887 6.5899 6.6560 6.6559 6.7106 6.7093 6.7605 6.7607 0.0078 0.0643 0.0929 1.0968 0.0034 3.9356 0.8216 1.2737 0.0521 0.4900 8.6421 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