Gaussian 16 GINC-G12NODEAG1 ROOT TitleCard Required ES64L-G16RevB.01 10-Dec-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 22 22 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp tzvp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 136.1942 0 1 AuxInfo=1/0/N:3;6;9;13;16;19;1;2;4;5;7;8;10;11;12;14;15;17;18;20;21;22/rA:22nS0S0C0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.811,-.602,-.0013;.811,.602,-.0013;2.2882,-.3912,.0003;2.3032,-1.0095,-.8729;2.3022,-1.0081,.8744;3.5243,.5273,.0003;3.5093,1.1456,.8734;3.5102,1.1442,-.8739;4.8023,-.332,.0016;4.8173,-.9503,-.8715;5.6611,.3062,.0016;4.8163,-.9489,.8758;-2.2882,.3912,.0004;-2.3032,1.0096,-.8727;-2.3022,1.008,.8746;-3.5243,-.5273,.0002;-3.5093,-1.1456,.8734;-3.5102,-1.1441,-.8739;-4.8023,.332,.0016;-4.8173,.9503,-.8715;-5.6611,-.3062,.0015;-4.8164,.9488,.8758; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3308115.1.iqtc12.q/Gau-983162.inp" -scrdir="/scratch/3308115.1.iqtc12.q/" mem=3GB nprocshared=8 #p opt freq b3lyp tzvp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 31.9720718 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/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 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 16 16 16 19 19 19 2 13 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 2.02 1.78 1.78 1.07 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 1.07 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 2 2 2 4 4 5 3 3 3 7 7 8 6 6 6 10 10 11 1 1 1 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 3 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 109.5 109.5 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 2 1 1 1 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 1 1 1 14 14 14 15 15 15 13 13 13 17 17 17 18 18 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 13 13 13 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 14 15 16 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 179.8889 59.993 -60.007 179.993 59.9995 -60.0005 179.9995 60.0002 -59.9998 -179.9998 -179.9998 60.0002 -59.9998 -59.9998 -179.9998 60.0002 60.0001 -179.9999 -59.9999 -179.9999 -59.9999 60.0001 -59.9999 60.0001 -179.9999 60.0023 -59.9977 -179.9977 -179.9977 60.0023 -59.9977 -59.9977 -179.9977 60.0023 59.9998 179.9998 -60.0002 179.9998 -60.0002 59.9998 -60.0002 59.9998 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 242 RedAO= T EigKep= 3.42D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Berny optimization. local minimum Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00237 0.00237 0.00238 0.00591 0.00635 0.01870 0.03551 0.03557 0.04401 0.04761 0.04773 0.04916 0.05004 0.05392 0.05409 0.05433 0.05434 0.05538 0.08062 0.08358 0.09679 0.11305 0.12016 0.12027 0.12506 0.13305 0.13694 0.15178 0.15998 0.16000 0.16000 0.16000 0.16327 0.19167 0.20864 0.21886 0.22021 0.22360 0.25000 0.27758 0.28000 0.28519 0.28519 0.31032 0.34659 0.36112 0.37208 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37238 0.37262 0.37295 0.37773 -2.83335740e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.95147 3.50734 3.50734 2.06071 2.06150 2.88323 2.06738 2.06728 2.89038 2.06571 2.06430 2.06595 2.06071 2.06150 2.88323 2.06738 2.06728 2.89038 2.06571 2.06430 2.06595 1.79187 1.79187 1.88348 1.88964 1.92042 1.89635 1.93914 1.93335 1.91431 1.91323 1.94428 1.86444 1.91309 1.91279 1.94145 1.93560 1.94163 1.88068 1.88153 1.88030 1.88348 1.88964 1.92042 1.89635 1.93914 1.93335 1.91431 1.91323 1.94428 1.86444 1.91309 1.91279 1.94145 1.93560 1.94163 1.88068 1.88153 1.88030 1.50121 1.01760 -1.03198 3.13602 1.01759 -1.03198 3.13601 1.02319 -1.01869 -3.13879 3.10801 1.06613 -1.05397 -1.06562 -3.10750 1.05558 1.04847 3.14128 -1.04946 -3.11280 -1.02000 1.07245 -1.07188 1.02092 3.11337 1.02319 -1.01869 -3.13879 3.10801 1.06613 -1.05397 -1.06562 -3.10750 1.05558 1.04847 3.14128 -1.04947 -3.11280 -1.02000 1.07245 -1.07188 1.02092 3.11337 -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 -0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -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 -0.00001 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 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 3.95146 3.50734 3.50734 2.06071 2.06151 2.88322 2.06738 2.06729 2.89038 2.06572 2.06430 2.06596 2.06071 2.06151 2.88322 2.06738 2.06729 2.89038 2.06572 2.06430 2.06596 1.79183 1.79183 1.88348 1.88968 1.92037 1.89636 1.93917 1.93332 1.91431 1.91324 1.94428 1.86444 1.91307 1.91279 1.94145 1.93560 1.94161 1.88068 1.88154 1.88031 1.88348 1.88968 1.92037 1.89636 1.93917 1.93332 1.91431 1.91324 1.94428 1.86444 1.91307 1.91279 1.94145 1.93560 1.94161 1.88068 1.88154 1.88031 1.50121 1.01761 -1.03200 3.13604 1.01760 -1.03201 3.13603 1.02320 -1.01870 -3.13880 3.10801 1.06611 -1.05400 -1.06561 -3.10750 1.05558 1.04844 3.14125 -1.04949 -3.11284 -1.02003 1.07241 -1.07193 1.02088 3.11332 1.02320 -1.01870 -3.13881 3.10801 1.06611 -1.05400 -1.06561 -3.10750 1.05557 1.04844 3.14125 -1.04949 -3.11284 -1.02003 1.07241 -1.07193 1.02088 3.11332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000185 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.802748e-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 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 16 16 16 19 19 19 2 13 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 2.091 1.856 1.856 1.0905 1.0909 1.5257 1.094 1.094 1.5295 1.0931 1.0924 1.0933 1.0905 1.0909 1.5257 1.094 1.094 1.5295 1.0931 1.0924 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 2 2 2 4 4 5 3 3 3 7 7 8 6 6 6 10 10 11 1 1 1 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 3 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 102.6665 102.6665 107.9155 108.2686 110.0318 108.6529 111.1047 110.7729 109.6817 109.6197 111.3989 106.8243 109.6118 109.595 111.2371 110.902 111.247 107.7548 107.8039 107.7332 107.9156 108.2686 110.0317 108.6529 111.1047 110.7729 109.6817 109.6197 111.3989 106.8243 109.6118 109.5951 111.2371 110.902 111.247 107.7548 107.8039 107.7332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 2 1 1 1 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 1 1 1 14 14 14 15 15 15 13 13 13 17 17 17 18 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 13 13 13 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 14 15 16 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 86.0131 58.304 -59.128 179.6807 58.3037 -59.1284 179.6803 58.6245 -58.3666 -179.8395 178.0758 61.0848 -60.3881 -61.0556 -178.0466 60.4805 60.0729 179.9819 -60.1299 -178.3503 -58.4414 61.4468 -61.4143 58.4946 178.3828 58.6243 -58.3667 -179.8396 178.0757 61.0847 -60.3882 -61.0557 -178.0467 60.4804 60.0729 179.9818 -60.1299 -178.3504 -58.4415 61.4468 -61.4144 58.4945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0152378004 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:3;6;9;13;16;19;1;2;4;5;7;8;10;11;12;14;15;17;18;20;21;22/rA:22nS0S0C0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.811,-.602,-.0013;.811,.602,-.0013;2.2882,-.3912,.0003;2.3032,-1.0095,-.8728;2.3022,-1.0081,.8745;3.5243,.5273,.0003;3.5093,1.1456,.8734;3.5102,1.1442,-.8739;4.8023,-.332,.0016;4.8173,-.9503,-.8715;5.6611,.3062,.0016;4.8163,-.9489,.8758;-2.2882,.3912,.0004;-2.3032,1.0096,-.8727;-2.3022,1.008,.8746;-3.5243,-.5273,.0002;-3.5093,-1.1456,.8734;-3.5102,-1.1441,-.8739;-4.8023,.332,.0016;-4.8173,.9503,-.8715;-5.6611,-.3062,.0015;-4.8164,.9488,.8758; 0.000000 2.020000 0.000000 3.106328 1.780000 0.000000 3.259442 2.362844 1.070000 0.000000 3.259452 2.362844 1.070000 1.747303 0.000000 4.479948 2.714307 1.540000 2.148263 2.148263 0.000000 4.741686 2.888109 2.148263 3.024610 2.468844 1.070000 0.000000 4.741677 2.888106 2.148263 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7.383056 7.587463 8.396672 8.509701 9.325475 8.327960 2.148263 3.024610 2.468831 1.070000 0.000000 2.888087 4.741626 5.912020 5.814931 6.071197 7.282960 7.587385 7.383928 8.397805 8.329739 9.326471 8.510615 2.148263 2.468861 3.024610 1.070000 1.747303 0.000000 4.099089 5.619770 7.127225 7.283674 7.282283 8.328849 8.396636 8.397840 9.627474 9.743860 10.463445 9.742823 2.514809 2.732959 2.732996 1.540000 2.148263 2.148263 0.000000 4.383724 5.705785 7.283323 7.385235 7.587550 8.397638 8.509629 8.329736 9.743828 9.820236 10.534425 9.973280 2.732975 2.514787 3.062269 2.148263 3.024610 2.468847 1.070000 0.000000 4.859145 6.535547 7.949757 8.042991 8.041761 9.223157 9.325444 9.326502 10.463445 10.534455 11.338823 10.533518 3.444314 3.710978 3.711007 2.148263 2.468847 2.468844 1.070000 1.747303 0.000000 4.383753 5.705882 7.282635 7.588224 7.382699 8.397081 8.327962 8.510687 9.742855 9.973344 10.533548 9.817878 2.732979 3.062217 2.514831 2.148263 2.468845 3.024610 1.070000 1.747303 1.747303 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-123.5956 56.0995 0.0002 -0.0197 -0.0006 -0.0010 0.0006 -655.7033 -628.1731 -58.1949 0.0001 0.0002 -6.4685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:3;6;9;13;16;19;1;2;4;5;7;8;10;11;12;14;15;17;18;20;21;22/rA:22nS0S0C0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.8772,-.5688,-1.7553;.8772,.5689,-1.7552;1.8907,-.2461,-.431;2.0232,-1.2929,-.7065;1.3318,-.1996,.5047;3.236,.4603,-.2934;3.0754,1.5149,-.0507;3.765,.4327,-1.2506;4.0995,-.1898,.7888;4.3012,-1.2389,.5574;5.0604,.3218,.8803;3.6076,-.1512,1.7644;-1.8907,.2461,-.431;-2.0232,1.2929,-.7064;-1.3318,.1995,.5047;-3.236,-.4603,-.2935;-3.0754,-1.5149,-.0508;-3.765,-.4326,-1.2506;-4.0995,.1897,.7888;-4.3012,1.2389,.5574;-5.0604,-.3219,.8802;-3.6076,.1511,1.7644; 0.000000 2.091029 0.000000 3.085312 1.856002 0.000000 3.168063 2.424679 1.090479 0.000000 3.181717 2.429852 1.090899 1.772049 0.000000 4.484976 2.777160 1.525738 2.171449 2.167617 0.000000 4.782265 2.938018 2.156172 3.069278 2.507569 1.094012 0.000000 4.775788 2.934709 2.155344 2.511482 3.066153 1.093960 1.756819 0.000000 5.602171 4.175034 2.523929 2.786403 2.782328 1.529521 2.158606 2.158353 0.000000 5.710806 4.509934 2.788018 2.605672 3.146472 2.178443 3.075014 2.519990 1.093125 0.000000 6.557016 4.950304 3.476915 3.788079 3.783573 2.173688 2.496089 2.496142 1.092378 1.765356 0.000000 5.716310 4.512334 2.788669 3.149438 2.601669 2.178665 2.520689 3.075022 1.093255 1.766617 1.765219 0.000000 1.856002 3.085313 3.813290 4.214578 3.385042 5.133060 5.139673 5.717840 6.128702 6.443716 7.074094 5.933734 0.000000 2.424680 3.168068 4.214584 4.801987 3.866511 5.340717 5.145331 5.877028 6.474699 6.928537 7.323762 6.316346 1.090479 0.000000 2.429852 3.181715 3.385040 3.866504 2.693305 4.644357 4.632677 5.395626 5.452676 5.813962 6.404373 5.109569 1.090899 1.772049 0.000000 2.777159 4.484976 5.133056 5.340705 4.644355 6.537233 6.617718 7.122391 7.419933 7.624950 8.415471 7.153045 1.525738 2.171449 2.167617 0.000000 2.938016 4.782261 5.139664 5.145314 4.632671 6.617711 6.856463 7.212719 7.344412 7.406719 8.392318 7.058118 2.156172 3.069278 2.507570 1.094012 0.000000 2.934710 4.775791 5.717839 5.877019 5.395627 7.122393 7.212728 7.579601 8.128330 8.305574 9.110310 7.970282 2.155344 2.511482 3.066153 1.093960 1.756819 0.000000 4.175034 5.602172 6.128698 6.474687 5.452673 7.419935 7.344421 8.128330 8.207871 8.524472 9.161352 7.776147 2.523929 2.786404 2.782327 1.529521 2.158605 2.158353 0.000000 4.509935 5.710810 6.443715 6.928529 5.813961 7.624957 7.406733 8.305579 8.524477 8.952085 9.411923 8.120235 2.788018 2.605673 3.146470 2.178443 3.075014 2.519990 1.093125 0.000000 4.950304 6.557017 7.074089 7.323748 6.404369 8.415471 8.392326 9.110308 9.161349 9.411914 10.141238 8.714667 3.476916 3.788080 3.783573 2.173688 2.496089 2.496142 1.092378 1.765357 0.000000 4.512333 5.716309 5.933728 6.316332 5.109564 7.153044 7.058125 7.970280 7.776146 8.120229 8.714668 7.221582 2.788670 3.149441 2.601669 2.178665 2.520688 3.075022 1.093255 1.766617 1.765219 0.000000 2.6131016 0.5032782 0.4509852 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 22 MxSgA2= 22. 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= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 22 MxSgA2= 22. 1 1.86014972e-08 4.42361225e-08 1.70132096e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 6 1 1 1 -0.009497153 -0.071921717 -0.000055430 0.009497152 0.071921715 -0.000055268 0.010927214 -0.005196769 0.000037426 0.000985643 -0.010662628 -0.011240479 0.000975525 -0.010650266 0.011261295 -0.001616204 -0.022496110 0.000014849 -0.000555968 0.010849849 0.010697817 -0.000543331 0.010833645 -0.010715378 -0.020655937 0.013642305 -0.000021778 0.003496499 -0.009903127 -0.011374248 0.013332358 0.006610430 0.000001915 0.003483889 -0.009884658 0.011393692 -0.010927219 0.005196767 0.000036731 -0.000985426 0.010663337 -0.011239908 -0.000975741 0.010649563 0.011261875 0.001616209 0.022496111 0.000015651 0.000555478 -0.010850629 0.010697204 0.000543819 -0.010832864 -0.010715986 0.020655937 -0.013642311 -0.000021217 -0.003495914 0.009903741 -0.011373831 -0.013332358 -0.006610428 0.000000960 -0.003484473 0.009884045 0.011394108 0.071921717 0.015742969 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) Closed 1 1 1 -1033.62154137737 -1033.62154190371 -0.000000526342 -1033.62154190696 -0.000000003254 -1033.62154191039 -0.000000003424 -1033.62154191043 -0.000000000043 -1033.62154191047 -0.000000000047 -1033.62154191 6 1.029988273160e+03 -3.488174022316e+03 9.011355536850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402524086 LenY= 402461145 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 /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) alpha 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.897731 -88.897729 -10.197347 -10.197343 -10.175034 -10.175033 -10.162545 -10.162545 -7.949626 -7.949559 -5.915532 -5.915331 -5.910958 -5.910924 -5.903814 -5.903812 -0.824161 -0.802206 -0.764571 -0.713368 -0.665727 -0.610205 -0.590005 -0.575363 -0.476037 -0.474192 -0.439578 -0.429432 -0.428142 -0.402882 -0.400316 -0.391819 -0.357601 -0.353762 -0.348087 -0.341814 -0.340153 -0.333107 -0.315268 -0.238500 -0.233453 -0.024644 0.025527 0.026984 0.048183 0.065851 0.069495 0.085823 0.086346 0.090643 0.091538 0.103912 0.121597 0.125720 0.128407 0.137704 0.140559 0.150632 0.150683 0.174825 0.182104 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232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.89773 -88.89773 -10.19735 -10.19734 -10.17503 -10.17503 -10.16254 -10.16254 -7.94963 -7.94956 -5.91553 -5.91533 -5.91096 -5.91092 -5.90381 -5.90381 -0.82416 -0.80221 -0.76457 -0.71337 -0.66573 -0.61021 -0.59001 -0.57536 -0.47604 -0.47419 -0.43958 -0.42943 -0.42814 -0.40288 -0.40032 -0.39182 -0.35760 -0.35376 -0.34809 -0.34181 -0.34015 -0.33311 -0.31527 -0.23850 -0.23345 -0.02464 0.02553 0.02698 0.04818 0.06585 0.06949 0.08582 0.08635 0.09064 0.09154 0.10391 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-0.00472 -0.01785 -0.00649 0.06050 0.08259 -0.00204 0.00828 0.02990 -0.00651 -0.06676 0.03800 0.07006 -0.02789 0.09284 -0.00897 -0.04121 0.04062 0.00741 0.01236 -0.01817 0.02734 -0.09628 -0.09598 -0.09614 0.07411 -0.02469 0.04584 -0.00708 -0.07736 0.04950 -0.07707 -0.01434 0.02052 0.00166 -0.01074 0.06632 0.00538 -0.08144 0.02637 0.04942 0.07241 0.00895 0.05779 0.03828 -0.00798 0.10825 -0.11511 0.10595 0.09116 0.03794 0.02917 -0.01768 0.03358 0.00167 0.01675 0.18349 -0.18211 0.08721 -0.06809 0.17147 0.16622 0.09903 0.28574 0.03701 0.34084 0.07301 0.05777 0.06756 0.08910 -0.15741 -0.01435 -0.23317 -0.19490 -0.18426 0.02010 0.30019 0.29514 -0.06143 -0.10709 0.08622 0.09327 -0.26251 0.26931 -0.33024 0.38227 -0.45015 0.50089 -0.39186 0.56703 -0.26792 -0.75043 -0.03872 0.59449 0.17612 0.04896 -0.32380 0.38143 0.33559 -0.26486 0.00162 -0.00018 0.03722 -0.04711 0.07326 -0.06698 0.00840 0.00820 1 S 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10D 0 10D+1 10D-1 10D+2 10D-2 2 S 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10D 0 10D+1 10D-1 10D+2 10D-2 3 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 4 H 1S 2S 3S 4PX 4PY 4PZ 5 H 1S 2S 3S 4PX 4PY 4PZ 6 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 7 H 1S 2S 3S 4PX 4PY 4PZ 8 H 1S 2S 3S 4PX 4PY 4PZ 9 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 H 1S 2S 3S 4PX 4PY 4PZ 13 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 14 H 1S 2S 3S 4PX 4PY 4PZ 15 H 1S 2S 3S 4PX 4PY 4PZ 16 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 17 H 1S 2S 3S 4PX 4PY 4PZ 18 H 1S 2S 3S 4PX 4PY 4PZ 19 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 20 H 1S 2S 3S 4PX 4PY 4PZ 21 H 1S 2S 3S 4PX 4PY 4PZ 22 H 1S 2S 3S 4PX 4PY 4PZ 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 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10D 0|10D+1|10D-1|10D+2|10D-2|2 S 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10D 0|10D+1|10D-1|10D+2|10D-2|3 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|4 H 1S|2S|3S|4PX|4PY|4PZ|5 H 1S|2S|3S|4PX|4PY|4PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|7 H 1S|2S|3S|4PX|4PY|4PZ|8 H 1S|2S|3S|4PX|4PY|4PZ|9 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 H 1S|2S|3S|4PX|4PY|4PZ|13 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|14 H 1S|2S|3S|4PX|4PY|4PZ|15 H 1S|2S|3S|4PX|4PY|4PZ|16 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ|19 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|20 H 1S|2S|3S|4PX|4PY|4PZ|21 H 1S|2S|3S|4PX|4PY|4PZ|22 H 1S|2S|3S|4PX|4PY|4PZ 2.01013 0.47321 1.48519 1.13922 0.78735 1.94998 1.95437 1.95496 0.26545 0.32985 0.33806 0.66301 0.80277 0.82054 0.18606 0.40834 0.40579 0.01326 0.02057 0.01119 0.01378 0.02453 2.01013 0.47321 1.48519 1.13922 0.78735 1.94998 1.95437 1.95496 0.26545 0.32985 0.33806 0.66301 0.80276 0.82055 0.18606 0.40833 0.40580 0.01326 0.02057 0.01119 0.01378 0.02453 0.85386 1.11790 0.54079 0.61860 0.06494 0.43271 0.44724 0.41932 0.43835 0.46855 0.45344 0.12104 0.13787 0.12458 0.00818 0.00973 0.00393 0.00897 0.00679 0.27908 0.45721 0.09021 0.00375 0.01254 0.00455 0.27950 0.46253 0.09146 0.00639 0.00384 0.01060 0.85333 1.11841 0.53848 0.55355 0.12425 0.43466 0.45204 0.45239 0.41709 0.45008 0.45278 0.08113 0.11798 0.12341 0.00898 0.00984 0.00414 0.00990 0.00704 0.27991 0.47206 0.10516 0.00407 0.01251 0.00429 0.27984 0.47130 0.10278 0.00586 0.00401 0.01101 0.85338 1.11845 0.54101 0.53656 0.22163 0.45047 0.45244 0.44576 0.43943 0.44519 0.43218 0.14759 0.14496 0.11094 0.00860 0.00697 0.00324 0.00686 0.00569 0.27829 0.47679 0.10458 0.00456 0.01256 0.00461 0.27803 0.47544 0.08969 0.01133 0.00628 0.00436 0.27836 0.47752 0.10616 0.00598 0.00439 0.01135 0.85386 1.11790 0.54079 0.61860 0.06494 0.43271 0.44725 0.41931 0.43835 0.46855 0.45343 0.12104 0.13788 0.12458 0.00819 0.00973 0.00393 0.00897 0.00679 0.27908 0.45721 0.09021 0.00375 0.01255 0.00455 0.27950 0.46253 0.09146 0.00639 0.00384 0.01060 0.85333 1.11841 0.53848 0.55355 0.12425 0.43466 0.45204 0.45239 0.41709 0.45008 0.45278 0.08113 0.11798 0.12340 0.00898 0.00984 0.00414 0.00990 0.00704 0.27991 0.47206 0.10516 0.00407 0.01251 0.00429 0.27984 0.47130 0.10278 0.00586 0.00401 0.01101 0.85338 1.11845 0.54101 0.53656 0.22163 0.45047 0.45244 0.44576 0.43943 0.44519 0.43218 0.14759 0.14496 0.11094 0.00860 0.00697 0.00324 0.00687 0.00569 0.27829 0.47679 0.10458 0.00456 0.01256 0.00461 0.27803 0.47544 0.08969 0.01133 0.00628 0.00436 0.27836 0.47752 0.10616 0.00598 0.00439 0.01135 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 S S C H H C H H C H H H C H H C H H C H H H -0.057606 -0.057606 -0.276805 0.152660 0.145674 -0.209449 0.121998 0.125186 -0.371369 0.118614 0.134867 0.116231 -0.276805 0.152660 0.145674 -0.209449 0.121997 0.125186 -0.371369 0.118614 0.134867 0.116231 -0.00000 -3.63157779e-06 -3.19579166e-05 1.06540115e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0001 2.7080 2.7080 -58.3080 -68.8932 -74.3901 -0.8235 0.0000 0.0002 8.8891 -1.6961 -7.1930 -0.8235 0.0000 0.0002 -0.0004 -0.0042 144.8553 -0.0004 -0.0013 39.7471 0.0000 -0.0018 43.8812 4.0109 -2799.1224 -208.4165 -730.1315 -19.5282 -0.0031 -47.8726 0.0079 -0.0046 0.0085 -510.9846 -614.5107 -153.0354 0.0033 -0.0014 -16.8382 0 -1033.6215419 4.548E-9 2.741E-6 6.6088452,-1.2610126,-5.3478326,-0.6122291,0.0000207,0.000125 C01 [X(C6H14S2)] -0.0000036 -0.000032 1.0654011 0.000001748 -0.000004075 -0.000002000 -0.000001750 0.000004085 -0.000001998 -0.000004077 -0.000008548 -0.000000204 -0.000001538 -0.000000834 -0.000000789 0.000001973 0.000000789 0.000005142 -0.000006112 0.000002910 -0.000002738 0.000000477 -0.000000200 0.000001466 0.000002369 -0.000000274 -0.000001060 0.000001273 0.000000590 -0.000000441 -0.000000025 -0.000003810 -0.000001039 0.000002149 0.000001077 -0.000000639 -0.000002821 0.000000298 0.000002299 0.000004078 0.000008550 -0.000000208 0.000001541 0.000000837 -0.000000784 -0.000001975 -0.000000793 0.000005143 0.000006112 -0.000002910 -0.000002735 -0.000000477 0.000000199 0.000001461 -0.000002368 0.000000279 -0.000001061 -0.000001275 -0.000000593 -0.000000443 0.000000028 0.000003806 -0.000001036 -0.000002149 -0.000001080 -0.000000640 0.000002820 -0.000000304 0.000002302 136.1942 AuxInfo=1/0/N:3;6;9;13;16;19;1;2;4;5;7;8;10;11;12;14;15;17;18;20;21;22/rA:22nS0S0C0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.8772,-.5688,-1.7553;.8772,.5689,-1.7552;1.8907,-.2461,-.431;2.0232,-1.2929,-.7065;1.3318,-.1996,.5047;3.236,.4603,-.2934;3.0754,1.5149,-.0507;3.765,.4327,-1.2506;4.0995,-.1898,.7888;4.3012,-1.2389,.5574;5.0604,.3218,.8803;3.6076,-.1512,1.7644;-1.8907,.2461,-.431;-2.0232,1.2929,-.7064;-1.3318,.1995,.5047;-3.236,-.4603,-.2935;-3.0754,-1.5149,-.0508;-3.765,-.4326,-1.2506;-4.0995,.1897,.7888;-4.3012,1.2389,.5574;-5.0604,-.3219,.8802;-3.6076,.1511,1.7644; Gaussian 16 GINC-G12NODEAG1 ROOT Title Card Required ES64L-G16RevB.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:3;6;9;13;16;19;1;2;4;5;7;8;10;11;12;14;15;17;18;20;21;22/rA:22nS0S0C0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.8772,-.5688,-1.7553;.8772,.5689,-1.7552;1.8907,-.2461,-.431;2.0232,-1.2929,-.7065;1.3318,-.1996,.5047;3.236,.4603,-.2934;3.0754,1.5149,-.0507;3.765,.4327,-1.2506;4.0995,-.1898,.7888;4.3012,-1.2389,.5574;5.0604,.3218,.8803;3.6076,-.1512,1.7644;-1.8907,.2461,-.431;-2.0232,1.2929,-.7064;-1.3318,.1995,.5047;-3.236,-.4603,-.2935;-3.0754,-1.5149,-.0508;-3.765,-.4326,-1.2506;-4.0995,.1897,.7888;-4.3012,1.2389,.5574;-5.0604,-.3219,.8802;-3.6076,.1511,1.7644; Title Card Required 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 32 32 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 31.9720718 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 13.6000000 13.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Structure from the checkpoint file: "/scratch/3308115.1.iqtc12.q/Gau-983163.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 16 16 16 19 19 19 2 13 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 2.091 1.856 1.856 1.0905 1.0909 1.5257 1.094 1.094 1.5295 1.0931 1.0924 1.0933 1.0905 1.0909 1.5257 1.094 1.094 1.5295 1.0931 1.0924 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 2 2 2 4 4 5 3 3 3 7 7 8 6 6 6 10 10 11 1 1 1 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 3 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 102.6665 102.6665 107.9155 108.2686 110.0318 108.6529 111.1047 110.7729 109.6817 109.6197 111.3989 106.8243 109.6118 109.595 111.2371 110.902 111.247 107.7548 107.8039 107.7332 107.9156 108.2686 110.0317 108.6529 111.1047 110.7729 109.6817 109.6197 111.3989 106.8243 109.6118 109.5951 111.2371 110.902 111.247 107.7548 107.8039 107.7332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 2 2 2 1 1 1 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 1 1 1 14 14 14 15 15 15 13 13 13 17 17 17 18 18 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 13 13 13 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 14 15 16 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 86.0131 58.304 -59.128 179.6807 58.3037 -59.1284 179.6803 58.6245 -58.3666 -179.8395 178.0758 61.0848 -60.3881 -61.0556 -178.0466 60.4805 60.0729 179.9819 -60.1299 -178.3503 -58.4414 61.4468 -61.4143 58.4946 178.3828 58.6243 -58.3667 -179.8396 178.0757 61.0847 -60.3882 -61.0557 -178.0467 60.4804 60.0729 179.9818 -60.1299 -178.3504 -58.4415 61.4468 -61.4144 58.4945 178.3828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00214 0.00283 0.00288 0.00366 0.00366 0.02338 0.03709 0.03718 0.03915 0.03920 0.04302 0.04328 0.04585 0.04587 0.04603 0.04604 0.04909 0.04938 0.07161 0.07166 0.08493 0.08526 0.10160 0.10170 0.12215 0.12216 0.13267 0.13312 0.13446 0.13838 0.13899 0.14964 0.15238 0.16089 0.16098 0.17982 0.18287 0.20440 0.20454 0.25769 0.25886 0.28339 0.28448 0.30641 0.30694 0.32558 0.32558 0.33090 0.33091 0.33251 0.33256 0.33337 0.33354 0.33652 0.33666 0.34066 0.34079 0.34309 0.34325 Angle between quadratic step and forces= 50.95 degrees. 1 2 0.00006590 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.95147 3.50734 3.50734 2.06071 2.06150 2.88323 2.06738 2.06728 2.89038 2.06571 2.06430 2.06595 2.06071 2.06150 2.88323 2.06738 2.06728 2.89038 2.06571 2.06430 2.06595 1.79187 1.79187 1.88348 1.88964 1.92042 1.89635 1.93914 1.93335 1.91431 1.91323 1.94428 1.86444 1.91309 1.91279 1.94145 1.93560 1.94163 1.88068 1.88153 1.88030 1.88348 1.88964 1.92042 1.89635 1.93914 1.93335 1.91431 1.91323 1.94428 1.86444 1.91309 1.91279 1.94145 1.93560 1.94163 1.88068 1.88153 1.88030 1.50121 1.01760 -1.03198 3.13602 1.01759 -1.03198 3.13601 1.02319 -1.01869 -3.13879 3.10801 1.06613 -1.05397 -1.06562 -3.10750 1.05558 1.04847 3.14128 -1.04946 -3.11280 -1.02000 1.07245 -1.07188 1.02092 3.11337 1.02319 -1.01869 -3.13879 3.10801 1.06613 -1.05397 -1.06562 -3.10750 1.05558 1.04847 3.14128 -1.04947 -3.11280 -1.02000 1.07245 -1.07188 1.02092 3.11337 -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 -0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 3.95145 3.50734 3.50734 2.06071 2.06151 2.88323 2.06738 2.06729 2.89038 2.06572 2.06430 2.06596 2.06071 2.06151 2.88323 2.06738 2.06729 2.89038 2.06572 2.06430 2.06596 1.79183 1.79183 1.88348 1.88968 1.92037 1.89637 1.93917 1.93332 1.91430 1.91325 1.94428 1.86444 1.91307 1.91279 1.94145 1.93560 1.94161 1.88068 1.88154 1.88031 1.88348 1.88968 1.92037 1.89637 1.93917 1.93332 1.91430 1.91325 1.94428 1.86444 1.91307 1.91279 1.94145 1.93560 1.94161 1.88068 1.88154 1.88031 1.50122 1.01761 -1.03201 3.13604 1.01760 -1.03201 3.13603 1.02320 -1.01870 -3.13881 3.10800 1.06611 -1.05400 -1.06561 -3.10750 1.05557 1.04845 3.14126 -1.04948 -3.11284 -1.02003 1.07241 -1.07193 1.02088 3.11332 1.02319 -1.01870 -3.13881 3.10800 1.06611 -1.05400 -1.06561 -3.10751 1.05557 1.04844 3.14126 -1.04948 -3.11284 -1.02003 1.07241 -1.07193 1.02088 3.11332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000203 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.032100e-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 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 16 16 16 19 19 19 2 13 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 2.091 1.856 1.856 1.0905 1.0909 1.5257 1.094 1.094 1.5295 1.0931 1.0924 1.0933 1.0905 1.0909 1.5257 1.094 1.094 1.5295 1.0931 1.0924 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 2 2 2 4 4 5 3 3 3 7 7 8 6 6 6 10 10 11 1 1 1 14 14 15 13 13 13 17 17 18 16 16 16 20 20 21 1 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 3 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 102.6665 102.6665 107.9155 108.2686 110.0318 108.6529 111.1047 110.7729 109.6817 109.6197 111.3989 106.8243 109.6118 109.595 111.2371 110.902 111.247 107.7548 107.8039 107.7332 107.9156 108.2686 110.0317 108.6529 111.1047 110.7729 109.6817 109.6197 111.3989 106.8243 109.6118 109.5951 111.2371 110.902 111.247 107.7548 107.8039 107.7332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 2 1 1 1 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 1 1 1 14 14 14 15 15 15 13 13 13 17 17 17 18 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 13 13 13 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 14 15 16 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 86.0131 58.304 -59.128 179.6807 58.3037 -59.1284 179.6803 58.6245 -58.3666 -179.8395 178.0758 61.0848 -60.3881 -61.0556 -178.0466 60.4805 60.0729 179.9819 -60.1299 -178.3503 -58.4414 61.4468 -61.4143 58.4946 178.3828 58.6243 -58.3667 -179.8396 178.0757 61.0847 -60.3882 -61.0557 -178.0467 60.4804 60.0729 179.9818 -60.1299 -178.3504 -58.4415 61.4468 -61.4144 58.4945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0161695539 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.091029 0.000000 3.085312 1.856002 0.000000 3.168063 2.424679 1.090479 0.000000 3.181717 2.429852 1.090899 1.772049 0.000000 4.484976 2.777160 1.525738 2.171449 2.167617 0.000000 4.782265 2.938018 2.156172 3.069278 2.507569 1.094012 0.000000 4.775788 2.934709 2.155344 2.511482 3.066153 1.093960 1.756819 0.000000 5.602171 4.175034 2.523929 2.786403 2.782328 1.529521 2.158606 2.158353 0.000000 5.710806 4.509934 2.788018 2.605672 3.146472 2.178443 3.075014 2.519990 1.093125 0.000000 6.557016 4.950304 3.476915 3.788079 3.783573 2.173688 2.496089 2.496142 1.092378 1.765356 0.000000 5.716310 4.512334 2.788669 3.149438 2.601669 2.178665 2.520689 3.075022 1.093255 1.766617 1.765219 0.000000 1.856002 3.085313 3.813290 4.214578 3.385042 5.133060 5.139673 5.717840 6.128702 6.443716 7.074094 5.933734 0.000000 2.424680 3.168068 4.214584 4.801987 3.866511 5.340717 5.145331 5.877028 6.474699 6.928537 7.323762 6.316346 1.090479 0.000000 2.429852 3.181715 3.385040 3.866504 2.693305 4.644357 4.632677 5.395626 5.452676 5.813962 6.404373 5.109569 1.090899 1.772049 0.000000 2.777159 4.484976 5.133056 5.340705 4.644355 6.537233 6.617718 7.122391 7.419933 7.624950 8.415471 7.153045 1.525738 2.171449 2.167617 0.000000 2.938016 4.782261 5.139664 5.145314 4.632671 6.617711 6.856463 7.212719 7.344412 7.406719 8.392318 7.058118 2.156172 3.069278 2.507570 1.094012 0.000000 2.934710 4.775791 5.717839 5.877019 5.395627 7.122393 7.212728 7.579601 8.128330 8.305574 9.110310 7.970282 2.155344 2.511482 3.066153 1.093960 1.756819 0.000000 4.175034 5.602172 6.128698 6.474687 5.452673 7.419935 7.344421 8.128330 8.207871 8.524472 9.161352 7.776147 2.523929 2.786404 2.782327 1.529521 2.158605 2.158353 0.000000 4.509935 5.710810 6.443715 6.928529 5.813961 7.624957 7.406733 8.305579 8.524477 8.952085 9.411923 8.120235 2.788018 2.605673 3.146470 2.178443 3.075014 2.519990 1.093125 0.000000 4.950304 6.557017 7.074089 7.323748 6.404369 8.415471 8.392326 9.110308 9.161349 9.411914 10.141238 8.714667 3.476916 3.788080 3.783573 2.173688 2.496089 2.496142 1.092378 1.765357 0.000000 4.512333 5.716309 5.933728 6.316332 5.109564 7.153044 7.058125 7.970280 7.776146 8.120229 8.714668 7.221582 2.788670 3.149441 2.601669 2.178665 2.520688 3.075022 1.093255 1.766617 1.765219 0.000000 2.6131016 0.5032782 0.4509852 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= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1033.62154191047 -1033.62154191 1 1.029988270505e+03 -3.488174022704e+03 9.011355567294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402524086 LenY= 402461145 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. 6655 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 402653184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 66 IRICut= 165 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.19D-12 1.45D-08 XBig12= 1.19D+02 5.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.19D-12 1.45D-08 XBig12= 1.78D+01 8.51D-01. 66 vectors produced by pass 2 Test12= 1.19D-12 1.45D-08 XBig12= 2.90D-01 8.01D-02. 66 vectors produced by pass 3 Test12= 1.19D-12 1.45D-08 XBig12= 7.86D-04 5.00D-03. 56 vectors produced by pass 4 Test12= 1.19D-12 1.45D-08 XBig12= 1.31D-06 1.47D-04. 12 vectors produced by pass 5 Test12= 1.19D-12 1.45D-08 XBig12= 1.24D-09 5.42D-06. 3 vectors produced by pass 6 Test12= 1.19D-12 1.45D-08 XBig12= 1.31D-12 1.66D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.00472 -0.01785 -0.00649 0.06050 0.08259 -0.00204 0.00828 0.02990 -0.00651 -0.06676 0.03800 0.07006 -0.02789 0.09284 -0.00897 -0.04121 0.04062 0.00741 0.01236 -0.01817 0.02734 -0.09628 -0.09598 -0.09614 0.07411 -0.02469 0.04584 -0.00708 -0.07736 0.04950 -0.07707 -0.01434 0.02052 0.00166 -0.01074 0.06632 0.00538 -0.08144 0.02637 0.04942 0.07241 0.00895 0.05779 0.03828 -0.00798 0.10825 -0.11511 0.10595 0.09116 0.03794 0.02917 -0.01768 0.03358 0.00167 0.01675 0.18349 -0.18211 0.08721 -0.06809 0.17147 0.16622 0.09903 0.28574 0.03701 0.34084 0.07301 0.05777 0.06756 0.08910 -0.15741 -0.01435 -0.23317 -0.19490 -0.18426 0.02010 0.30019 0.29514 -0.06143 -0.10709 0.08622 0.09327 -0.26251 0.26931 -0.33024 0.38227 -0.45015 0.50089 -0.39186 0.56703 -0.26792 -0.75043 -0.03872 0.59449 0.17612 0.04896 -0.32380 0.38143 0.33558 -0.26486 0.00162 -0.00018 0.03722 -0.04711 0.07326 -0.06698 0.00840 0.00820 1 S 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10D 0 10D+1 10D-1 10D+2 10D-2 2 S 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10D 0 10D+1 10D-1 10D+2 10D-2 3 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 4 H 1S 2S 3S 4PX 4PY 4PZ 5 H 1S 2S 3S 4PX 4PY 4PZ 6 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 7 H 1S 2S 3S 4PX 4PY 4PZ 8 H 1S 2S 3S 4PX 4PY 4PZ 9 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 H 1S 2S 3S 4PX 4PY 4PZ 13 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 14 H 1S 2S 3S 4PX 4PY 4PZ 15 H 1S 2S 3S 4PX 4PY 4PZ 16 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 17 H 1S 2S 3S 4PX 4PY 4PZ 18 H 1S 2S 3S 4PX 4PY 4PZ 19 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 20 H 1S 2S 3S 4PX 4PY 4PZ 21 H 1S 2S 3S 4PX 4PY 4PZ 22 H 1S 2S 3S 4PX 4PY 4PZ 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 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10D 0|10D+1|10D-1|10D+2|10D-2|2 S 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10D 0|10D+1|10D-1|10D+2|10D-2|3 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|4 H 1S|2S|3S|4PX|4PY|4PZ|5 H 1S|2S|3S|4PX|4PY|4PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|7 H 1S|2S|3S|4PX|4PY|4PZ|8 H 1S|2S|3S|4PX|4PY|4PZ|9 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 H 1S|2S|3S|4PX|4PY|4PZ|13 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|14 H 1S|2S|3S|4PX|4PY|4PZ|15 H 1S|2S|3S|4PX|4PY|4PZ|16 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ|19 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|20 H 1S|2S|3S|4PX|4PY|4PZ|21 H 1S|2S|3S|4PX|4PY|4PZ|22 H 1S|2S|3S|4PX|4PY|4PZ 2.01013 0.47321 1.48519 1.13922 0.78735 1.94998 1.95437 1.95496 0.26545 0.32985 0.33806 0.66301 0.80277 0.82054 0.18606 0.40834 0.40579 0.01326 0.02057 0.01119 0.01378 0.02453 2.01013 0.47321 1.48519 1.13922 0.78735 1.94998 1.95437 1.95496 0.26545 0.32985 0.33806 0.66301 0.80276 0.82055 0.18606 0.40833 0.40580 0.01326 0.02057 0.01119 0.01378 0.02453 0.85386 1.11790 0.54079 0.61860 0.06494 0.43271 0.44724 0.41932 0.43835 0.46855 0.45344 0.12104 0.13787 0.12458 0.00818 0.00973 0.00393 0.00897 0.00679 0.27908 0.45721 0.09021 0.00375 0.01254 0.00455 0.27950 0.46253 0.09146 0.00639 0.00384 0.01060 0.85333 1.11841 0.53848 0.55355 0.12425 0.43466 0.45204 0.45239 0.41709 0.45008 0.45278 0.08113 0.11798 0.12341 0.00898 0.00984 0.00414 0.00990 0.00704 0.27991 0.47206 0.10516 0.00407 0.01251 0.00429 0.27984 0.47130 0.10278 0.00586 0.00401 0.01101 0.85338 1.11845 0.54101 0.53656 0.22163 0.45047 0.45244 0.44576 0.43943 0.44519 0.43218 0.14759 0.14496 0.11094 0.00860 0.00697 0.00324 0.00686 0.00569 0.27829 0.47679 0.10458 0.00456 0.01256 0.00461 0.27803 0.47544 0.08969 0.01133 0.00628 0.00436 0.27836 0.47752 0.10616 0.00598 0.00439 0.01135 0.85386 1.11790 0.54079 0.61860 0.06494 0.43271 0.44725 0.41931 0.43835 0.46855 0.45343 0.12104 0.13788 0.12458 0.00819 0.00973 0.00393 0.00897 0.00679 0.27908 0.45721 0.09021 0.00375 0.01255 0.00455 0.27950 0.46253 0.09146 0.00639 0.00384 0.01060 0.85333 1.11841 0.53848 0.55355 0.12425 0.43466 0.45204 0.45239 0.41709 0.45008 0.45278 0.08113 0.11798 0.12340 0.00898 0.00984 0.00414 0.00990 0.00704 0.27991 0.47206 0.10516 0.00407 0.01251 0.00429 0.27984 0.47130 0.10278 0.00586 0.00401 0.01101 0.85338 1.11845 0.54101 0.53656 0.22163 0.45047 0.45244 0.44576 0.43943 0.44519 0.43218 0.14759 0.14496 0.11094 0.00860 0.00697 0.00324 0.00687 0.00569 0.27829 0.47679 0.10458 0.00456 0.01256 0.00461 0.27803 0.47544 0.08969 0.01133 0.00628 0.00436 0.27836 0.47752 0.10616 0.00598 0.00439 0.01135 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 S S C H H C H H C H H H C H H C H H C H H H -0.057606 -0.057606 -0.276805 0.152660 0.145674 -0.209449 0.121997 0.125186 -0.371369 0.118614 0.134867 0.116231 -0.276805 0.152660 0.145674 -0.209449 0.121997 0.125186 -0.371369 0.118614 0.134867 0.116231 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 13 16 19 S S C C C C C C -0.057606 -0.057606 0.021528 0.037735 -0.001657 0.021528 0.037735 -0.001657 -0.00000 -3.63231808e-06 -3.19578911e-05 1.06540163e+00 1.71819577e+02 5.73847373e+00 1.05115313e+02 3.40499191e-04 -3.19510332e-04 1.15517430e+02 -12.1647 -5.3515 -0.0029 -0.0024 -0.0020 5.9117 33.6775 53.1188 58.7010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6584 53.1028 58.6650 104.3968 110.8170 136.6159 150.2949 238.9570 251.9384 252.5514 318.8103 343.7574 348.8877 509.9927 729.7470 732.5398 767.3219 767.9709 882.7286 886.1014 911.6741 912.2393 1039.5213 1039.7414 1071.0838 1075.6848 1112.4331 1112.4370 1247.2660 1249.4803 1275.0383 1277.4688 1333.5982 1335.4781 1381.1218 1382.5931 1420.6988 1420.8981 1484.5461 1485.5597 1494.3967 1494.4308 1500.1703 1500.2094 1508.3741 1508.3830 3026.1668 3026.3062 3028.5949 3028.6342 3054.3440 3055.3919 3057.0359 3057.3901 3089.6439 3089.6831 3093.7259 3093.7586 3111.7481 3112.1428 3.9429 1.6795 1.5110 2.5874 3.4559 5.0392 4.1864 3.4871 1.1033 1.1547 4.9931 3.4847 3.9251 26.8414 4.8645 4.7746 1.0837 1.0881 1.1965 1.2007 2.0747 2.0527 3.0256 3.0255 1.1732 1.1850 1.9359 1.9170 1.3860 1.3772 1.2321 1.2292 1.0951 1.0965 1.3855 1.3810 1.2219 1.2226 1.0894 1.0889 1.0496 1.0492 1.0387 1.0386 1.0856 1.0858 1.0355 1.0354 1.0586 1.0589 1.0608 1.0708 1.0988 1.0886 1.1038 1.1038 1.1016 1.1016 1.1097 1.1098 0.0026 0.0028 0.0031 0.0166 0.0250 0.0554 0.0557 0.1173 0.0413 0.0434 0.2990 0.2426 0.2815 4.1132 1.5263 1.5096 0.3759 0.3781 0.5493 0.5555 1.0160 1.0065 1.9263 1.9271 0.7930 0.8078 1.4115 1.3978 1.2704 1.2668 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