Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 156.164 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;2;3;1;12;13;14;15;16;17;18;19;20;21/rA:21nS0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5685,-2.0692,-.3566;-1.6344,1.3058,-.0017;3.2912,.392,.3327;-2.6654,-.7939,.6221;-1.4446,.0008,.2964;-.2054,-.6187,.3135;.9111,.1505,.0048;-3.2863,-1.4354,-.6155;.7562,1.4966,-.3072;-.526,2.0216,-.2965;2.2351,-.45,.0081;-2.4309,-1.5682,1.3626;-3.4073,-.1377,1.0937;-.1362,-1.668,.58;-3.569,-.677,-1.3536;-4.1854,-1.9958,-.3405;-2.5865,-2.1278,-1.0955;1.5848,2.1405,-.5801;-.7015,3.0645,-.5387;3.1761,1.3631,.6022;4.2423,.0379,.3446; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=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=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 10 11 20 21 5 8 12 13 6 7 14 9 11 15 16 17 10 18 19 1.6929 1.352 1.352 1.3891 1.0144 1.0149 1.4926 1.526 1.0968 1.097 1.3855 1.3905 1.0848 1.3904 1.4538 1.0954 1.0946 1.0952 1.3856 1.0843 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 20 5 5 5 8 8 12 2 2 4 5 5 7 6 6 9 4 4 4 15 15 16 7 7 10 2 2 9 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 20 21 21 8 12 13 12 13 13 4 6 6 7 14 14 9 11 11 15 16 17 16 17 17 10 18 18 9 19 19 3 7 7 116.3611 123.7868 120.2453 115.927 112.3106 110.3853 109.1752 109.7418 108.9618 106.0604 116.5639 124.0459 119.3902 117.9086 119.5093 122.5735 119.7291 120.1488 120.1221 111.1267 110.224 111.1751 108.1663 107.8961 108.1368 117.9166 123.1105 118.9546 124.0387 115.1502 120.8101 118.7087 125.0246 116.266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 20 20 21 21 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 2 2 4 4 5 5 14 14 6 6 11 11 6 6 9 9 7 7 18 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 5 5 10 10 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 4 6 9 19 1 7 1 7 2 6 2 6 2 6 15 16 17 15 16 17 15 16 17 7 14 7 14 9 11 9 11 10 18 10 18 1 3 1 3 2 19 2 19 -179.9778 0.0006 0.0027 179.6308 -177.2793 3.009 0.2989 -179.4128 90.0041 -89.9753 -147.1763 32.8443 -30.9641 149.0565 -59.2364 -179.1409 60.9603 177.5821 57.6777 -62.2211 61.8544 -58.0501 -177.9489 0.0001 178.9575 179.9779 -1.0647 -0.004 179.9991 -178.9273 1.0758 0.007 -178.4175 -179.9961 1.5794 30.3012 -150.0076 -149.6957 29.9956 -0.0066 -179.6146 178.4853 -1.1227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 21 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00417 0.00465 0.00937 0.01851 0.01911 0.02072 0.02160 0.02256 0.02263 0.02292 0.02357 0.03097 0.04302 0.04869 0.05488 0.05584 0.05649 0.09167 0.12902 0.15034 0.15393 0.15811 0.16017 0.16024 0.16045 0.16077 0.16202 0.19987 0.22333 0.23022 0.23781 0.24685 0.25567 0.25818 0.28260 0.29733 0.33870 0.33996 0.34046 0.34229 0.34292 0.34461 0.35398 0.35463 0.35587 0.36918 0.38029 0.43624 0.45169 0.45268 0.46127 0.46354 0.49795 0.52478 0.52989 0.53975 -1.33528438e-12 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 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 3.18207 2.54724 2.52719 2.52167 1.91052 1.91027 2.85706 2.90653 2.06864 2.07101 2.64272 2.64343 2.04831 2.64762 2.82310 2.06724 2.06764 2.06887 2.63484 2.04936 2.05616 2.05989 2.12718 2.09276 2.05874 1.96267 1.91169 1.89076 1.91828 1.90569 1.87236 2.03395 2.12970 2.11935 2.08981 2.10217 2.09115 2.05879 2.11073 2.11366 1.92975 1.93096 1.93935 1.88953 1.88597 1.88662 2.06462 2.12502 2.09298 2.16337 2.03090 2.08892 2.13643 2.13435 2.01220 -3.12774 -0.00631 -0.01099 3.13207 -3.03078 0.13246 0.00682 -3.11313 1.26159 -1.85996 -2.88326 0.27837 -0.84621 2.31541 -1.00956 -3.10274 1.08463 3.13901 1.04584 -1.04998 1.08964 -1.00353 -3.09935 0.01919 -3.13371 3.13964 -0.01326 -0.01462 3.13000 3.13820 -0.00035 -0.00135 -3.10682 3.13720 0.03174 0.66379 -2.49941 -2.47467 0.64531 0.01483 -3.12827 3.12098 -0.02212 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.18207 2.54724 2.52719 2.52167 1.91052 1.91027 2.85706 2.90653 2.06864 2.07101 2.64272 2.64343 2.04831 2.64762 2.82310 2.06724 2.06764 2.06887 2.63484 2.04936 2.05616 2.05989 2.12718 2.09276 2.05874 1.96267 1.91169 1.89076 1.91828 1.90569 1.87235 2.03395 2.12970 2.11935 2.08981 2.10217 2.09115 2.05879 2.11073 2.11366 1.92976 1.93096 1.93935 1.88953 1.88597 1.88662 2.06462 2.12502 2.09298 2.16337 2.03090 2.08892 2.13643 2.13434 2.01220 -3.12774 -0.00631 -0.01099 3.13207 -3.03078 0.13246 0.00682 -3.11313 1.26159 -1.85997 -2.88326 0.27837 -0.84621 2.31541 -1.00956 -3.10274 1.08463 3.13901 1.04583 -1.04998 1.08964 -1.00353 -3.09935 0.01919 -3.13371 3.13964 -0.01326 -0.01463 3.13000 3.13820 -0.00035 -0.00135 -3.10682 3.13720 0.03173 0.66379 -2.49941 -2.47467 0.64531 0.01483 -3.12828 3.12098 -0.02212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.390734e-12 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 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 10 11 20 21 5 8 12 13 6 7 14 9 11 15 16 17 10 18 19 1.6839 1.3479 1.3373 1.3344 1.011 1.0109 1.5119 1.5381 1.0947 1.0959 1.3985 1.3988 1.0839 1.4011 1.4939 1.0939 1.0941 1.0948 1.3943 1.0845 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 11 20 5 5 5 8 8 12 2 2 4 5 5 7 6 6 9 4 4 4 15 15 16 7 7 10 2 2 9 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 20 21 21 8 12 13 12 13 13 4 6 6 7 14 14 9 11 11 15 16 17 16 17 17 10 18 18 9 19 19 3 7 7 118.0228 121.8785 119.9061 117.9571 112.4524 109.5318 108.3325 109.9095 109.1882 107.278 116.5368 122.0229 121.4299 119.7372 120.4457 119.8139 117.9599 120.9362 121.1038 110.5668 110.6357 111.1168 108.262 108.0582 108.0956 118.2939 121.7547 119.9191 123.9517 116.3618 119.6864 122.4082 122.289 115.2907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 20 20 21 21 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 2 2 4 4 5 5 14 14 6 6 11 11 6 6 9 9 7 7 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 5 5 10 10 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 4 6 9 19 1 7 1 7 2 6 2 6 2 6 15 16 17 15 16 17 15 16 17 7 14 7 14 9 11 9 11 10 18 10 18 1 3 1 3 2 19 2 -179.2064 -0.3618 -0.6296 179.4543 -173.6508 7.5891 0.391 -178.3691 72.2839 -106.5681 -165.1985 15.9495 -48.4845 132.6634 -57.8437 -177.7737 62.1449 179.852 59.922 -60.1594 62.4318 -57.4982 -177.5796 1.0994 -179.5485 179.8881 -0.7599 -0.8379 179.3359 179.8059 -0.0203 -0.0773 -178.0075 179.7486 1.8184 38.0324 -143.2059 -141.7883 36.9734 0.8496 -179.2369 178.8191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;2;3;1;12;13;14;15;16;17;18;19;20;21/rA:21nS0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5685,-2.0692,-.3566;-1.6344,1.3058,-.0017;3.2912,.392,.3327;-2.6654,-.7939,.6221;-1.4446,.0008,.2964;-.2054,-.6187,.3135;.9111,.1505,.0048;-3.2863,-1.4354,-.6155;.7562,1.4966,-.3072;-.526,2.0216,-.2965;2.2351,-.45,.0081;-2.4309,-1.5682,1.3626;-3.4073,-.1377,1.0937;-.1362,-1.668,.58;-3.569,-.677,-1.3536;-4.1854,-1.9958,-.3405;-2.5865,-2.1278,-1.0955;1.5848,2.1405,-.5801;-.7015,3.0645,-.5387;3.1761,1.3631,.6022;4.2423,.0379,.3446; 0.000000 5.401939 0.000000 2.656113 5.020796 0.000000 5.475213 2.420915 6.080394 0.000000 4.562486 1.352003 4.752069 1.492642 0.000000 3.201173 2.417663 3.639793 2.485464 1.385529 0.000000 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1.32171 1.36957 1.38189 1.39823 1.41464 1.44892 1.46253 1.47454 1.49346 1.52919 1.58412 1.60469 1.63016 1.67700 1.75171 1.77261 1.80311 1.82246 1.83527 1.87067 1.88479 1.89261 1.89878 1.93434 1.97152 2.00159 2.05091 2.05417 2.06532 2.07268 2.09012 2.09701 2.10448 2.11700 2.13408 2.17712 2.19243 2.20268 2.20787 2.23676 2.25872 2.28844 2.31224 2.32535 2.36423 2.37607 2.42683 2.43209 2.46524 2.47043 2.50406 2.51074 2.53743 2.57052 2.58008 2.59692 2.61152 2.63253 2.67862 2.68748 2.70080 2.73137 2.73579 2.78737 2.80233 2.84427 2.87204 2.89211 2.91461 2.97358 2.99608 3.04611 3.15746 3.19440 3.25548 3.27399 3.30878 3.34381 3.39864 3.44579 3.47898 3.52865 3.54642 3.74488 3.95408 3.98885 4.08477 4.14238 4.17137 4.27559 4.33636 4.39956 4.46981 4.63848 4.73855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N C C C C C C C C H H H H H H H H H H -0.351047 -0.500232 -0.524581 -0.221974 0.269781 -0.125415 0.101456 -0.319354 -0.132164 0.085692 0.138346 0.111818 0.119421 0.121477 0.116748 0.112569 0.112058 0.125923 0.119630 0.317596 0.322251 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6786 4.8577 2.2138 5.5960 -65.8079 -74.5755 -73.2180 20.9637 5.1852 -2.5649 5.3926 -3.3750 -2.0175 20.9637 5.1852 -2.5649 -7.0461 86.0650 15.1482 -30.7996 57.8496 30.1147 -19.1814 22.3876 5.6672 1.1202 -2090.2514 -830.1191 -180.4099 271.9576 76.1286 142.3548 -18.8785 4.5441 -2.6446 -579.8436 -420.0753 -169.6500 1.3215 10.8945 36.0874 0 -818.6076091 9.957E-9 7.152E-7 4.0092332,-2.5092564,-1.4999767,15.5859733,3.8550967,-1.906949 C01 [X(C8H10N2S1)] 0.6603998 1.9111491 0.87098 0.000000734 0.000000798 0.000001460 -0.000000271 -0.000000431 -0.000000713 -0.000000034 0.000001388 0.000000512 0.000000072 -0.000000524 -0.000000437 -0.000000072 -0.000000007 -0.000000298 0.000000059 -0.000000003 0.000000375 -0.000000064 0.000000445 0.000000303 0.000000688 -0.000001186 0.000000298 -0.000000403 0.000000357 -0.000000519 -0.000000570 -0.000000346 -0.000001131 -0.000000097 0.000000923 0.000000637 0.000000272 -0.000000132 0.000000413 -0.000000207 -0.000000360 -0.000000405 0.000000386 0.000000405 0.000000775 0.000000299 -0.000001617 -0.000000632 0.000000606 -0.000001409 -0.000000085 0.000000844 -0.000001375 0.000000211 -0.000000561 0.000000300 -0.000000449 -0.000000813 -0.000000476 -0.000001319 -0.000000656 0.000001499 0.000000128 -0.000000211 0.000001751 0.000000877 156.164 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;2;3;1;12;13;14;15;16;17;18;19;20;21/rA:21nS0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.724,-2.0003,-.3833;-1.6192,1.1825,-.1188;3.3117,.4398,.4683;-2.6278,-.8982,.6409;-1.404,-.0868,.2807;-.1203,-.6388,.3375;.9872,.1436,-.0058;-3.4541,-1.2947,-.5942;.7574,1.4635,-.4158;-.5585,1.9221,-.4602;2.3715,-.4143,.0594;-2.3236,-1.7952,1.1896;-3.2517,-.3002,1.3149;.0226,-1.665,.6558;-3.7662,-.4054,-1.1496;-4.3515,-1.8458,-.2972;-2.873,-1.9303,-1.2702;1.5677,2.114,-.7261;-.7639,2.9394,-.7871;3.0812,1.3587,.8213;4.2768,.1427,.5146; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;2;3;1;12;13;14;15;16;17;18;19;20;21/rA:21nS0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.724,-2.0003,-.3833;-1.6192,1.1825,-.1188;3.3117,.4398,.4683;-2.6278,-.8982,.6409;-1.404,-.0868,.2807;-.1203,-.6388,.3375;.9872,.1436,-.0058;-3.4541,-1.2947,-.5942;.7574,1.4635,-.4158;-.5585,1.9221,-.4602;2.3715,-.4143,.0594;-2.3236,-1.7952,1.1896;-3.2517,-.3002,1.3149;.0226,-1.665,.6558;-3.7662,-.4054,-1.1496;-4.3515,-1.8458,-.2972;-2.873,-1.9303,-1.2702;1.5677,2.114,-.7261;-.7639,2.9394,-.7871;3.0812,1.3587,.8213;4.2768,.1427,.5146; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 10 11 20 21 5 8 12 13 6 7 14 9 11 15 16 17 10 18 19 1.6839 1.3479 1.3373 1.3344 1.011 1.0109 1.5119 1.5381 1.0947 1.0959 1.3985 1.3988 1.0839 1.4011 1.4939 1.0939 1.0941 1.0948 1.3943 1.0845 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 11 11 20 5 5 5 8 8 12 2 2 4 5 5 7 6 6 9 4 4 4 15 15 16 7 7 10 2 2 9 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 20 21 21 8 12 13 12 13 13 4 6 6 7 14 14 9 11 11 15 16 17 16 17 17 10 18 18 9 19 19 3 7 7 118.0228 121.8785 119.9061 117.9571 112.4524 109.5318 108.3325 109.9095 109.1882 107.278 116.5368 122.0229 121.4299 119.7372 120.4457 119.8139 117.9599 120.9362 121.1038 110.5668 110.6357 111.1168 108.262 108.0582 108.0956 118.2939 121.7547 119.9191 123.9517 116.3618 119.6864 122.4082 122.289 115.2907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 5 5 20 20 21 21 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 2 2 4 4 5 5 14 14 6 6 11 11 6 6 9 9 7 7 18 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 5 5 10 10 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 4 6 9 19 1 7 1 7 2 6 2 6 2 6 15 16 17 15 16 17 15 16 17 7 14 7 14 9 11 9 11 10 18 10 18 1 3 1 3 2 19 2 19 -179.2064 -0.3618 -0.6296 179.4543 -173.6508 7.5891 0.391 -178.3691 72.2839 -106.5681 -165.1985 15.9495 -48.4845 132.6634 -57.8437 -177.7737 62.1449 179.852 59.922 -60.1594 62.4318 -57.4982 -177.5796 1.0994 -179.5485 179.8881 -0.7599 -0.8379 179.3359 179.8059 -0.0203 -0.0773 -178.0075 179.7486 1.8184 38.0324 -143.2059 -141.7883 36.9734 0.8496 -179.2369 178.8191 -1.2675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00270 0.00465 0.00881 0.01548 0.01653 0.01983 0.02181 0.02405 0.02477 0.02552 0.02844 0.03716 0.04097 0.04347 0.04599 0.04658 0.04739 0.07750 0.10948 0.10981 0.11389 0.11757 0.12221 0.13023 0.13264 0.13660 0.15922 0.17921 0.19177 0.19418 0.19648 0.19991 0.20869 0.22362 0.24485 0.28306 0.29286 0.30707 0.32784 0.33438 0.33760 0.33923 0.34091 0.34666 0.34733 0.35388 0.36591 0.36876 0.42369 0.44103 0.46829 0.47252 0.47543 0.49791 0.54064 0.54847 Angle between quadratic step and forces= 72.01 degrees. 1 2 0.00000681 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 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 3.18207 2.54724 2.52719 2.52167 1.91052 1.91027 2.85706 2.90653 2.06864 2.07101 2.64272 2.64343 2.04831 2.64762 2.82310 2.06724 2.06764 2.06887 2.63484 2.04936 2.05616 2.05989 2.12718 2.09276 2.05874 1.96267 1.91169 1.89076 1.91828 1.90569 1.87236 2.03395 2.12970 2.11935 2.08981 2.10217 2.09115 2.05879 2.11073 2.11366 1.92975 1.93096 1.93935 1.88953 1.88597 1.88662 2.06462 2.12502 2.09298 2.16337 2.03090 2.08892 2.13643 2.13435 2.01220 -3.12774 -0.00631 -0.01099 3.13207 -3.03078 0.13246 0.00682 -3.11313 1.26159 -1.85996 -2.88326 0.27837 -0.84621 2.31541 -1.00956 -3.10274 1.08463 3.13901 1.04584 -1.04998 1.08964 -1.00353 -3.09935 0.01919 -3.13371 3.13964 -0.01326 -0.01462 3.13000 3.13820 -0.00035 -0.00135 -3.10682 3.13720 0.03174 0.66379 -2.49941 -2.47467 0.64531 0.01483 -3.12827 3.12098 -0.02212 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 3.18207 2.54724 2.52719 2.52167 1.91052 1.91027 2.85706 2.90653 2.06864 2.07101 2.64272 2.64343 2.04831 2.64762 2.82310 2.06724 2.06764 2.06887 2.63484 2.04936 2.05616 2.05989 2.12718 2.09276 2.05874 1.96267 1.91169 1.89076 1.91828 1.90569 1.87235 2.03395 2.12970 2.11935 2.08981 2.10217 2.09115 2.05879 2.11073 2.11366 1.92976 1.93096 1.93935 1.88953 1.88597 1.88662 2.06462 2.12502 2.09298 2.16337 2.03090 2.08892 2.13643 2.13434 2.01220 -3.12775 -0.00631 -0.01099 3.13207 -3.03078 0.13246 0.00682 -3.11313 1.26159 -1.85997 -2.88326 0.27836 -0.84622 2.31540 -1.00956 -3.10274 1.08463 3.13901 1.04583 -1.04998 1.08964 -1.00353 -3.09935 0.01919 -3.13371 3.13964 -0.01326 -0.01463 3.13000 3.13820 -0.00035 -0.00135 -3.10682 3.13720 0.03173 0.66380 -2.49941 -2.47466 0.64531 0.01483 -3.12827 3.12099 -0.02212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000026 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.399891e-12 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 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 10 11 20 21 5 8 12 13 6 7 14 9 11 15 16 17 10 18 19 1.6839 1.3479 1.3373 1.3344 1.011 1.0109 1.5119 1.5381 1.0947 1.0959 1.3985 1.3988 1.0839 1.4011 1.4939 1.0939 1.0941 1.0948 1.3943 1.0845 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 11 20 5 5 5 8 8 12 2 2 4 5 5 7 6 6 9 4 4 4 15 15 16 7 7 10 2 2 9 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 20 21 21 8 12 13 12 13 13 4 6 6 7 14 14 9 11 11 15 16 17 16 17 17 10 18 18 9 19 19 3 7 7 118.0228 121.8785 119.9061 117.9571 112.4524 109.5318 108.3325 109.9095 109.1882 107.278 116.5368 122.0229 121.4299 119.7372 120.4457 119.8139 117.9599 120.9362 121.1038 110.5668 110.6357 111.1168 108.262 108.0582 108.0956 118.2939 121.7547 119.9191 123.9517 116.3618 119.6864 122.4082 122.289 115.2907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 20 20 21 21 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 2 2 4 4 5 5 14 14 6 6 11 11 6 6 9 9 7 7 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 5 5 10 10 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 4 6 9 19 1 7 1 7 2 6 2 6 2 6 15 16 17 15 16 17 15 16 17 7 14 7 14 9 11 9 11 10 18 10 18 1 3 1 3 2 19 2 -179.2064 -0.3618 -0.6296 179.4543 -173.6508 7.5891 0.391 -178.3691 72.2839 -106.5681 -165.1985 15.9495 -48.4845 132.6634 -57.8437 -177.7737 62.1449 179.852 59.922 -60.1594 62.4318 -57.4982 -177.5796 1.0994 -179.5485 179.8881 -0.7599 -0.8379 179.3359 179.8059 -0.0203 -0.0773 -178.0075 179.7486 1.8184 38.0324 -143.2059 -141.7883 36.9734 0.8496 -179.2369 178.8191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 21 21 21 1.00e+00 60 F 0.000000 5.390988 0.000000 2.650400 5.020932 0.000000 5.559214 2.433877 6.090797 0.000000 4.598088 1.347941 4.748731 1.511893 0.000000 3.234709 2.402454 3.599937 2.539013 1.398467 0.000000 2.784752 2.808092 2.390764 3.817327 2.419329 1.398845 0.000000 6.221827 3.119274 7.065001 1.538069 2.535289 3.523146 4.705388 0.000000 3.983208 2.411493 2.890295 4.260721 2.749564 2.399483 1.401061 5.037542 0.000000 5.115249 1.337331 4.247119 3.667178 2.302009 2.717814 2.399776 4.330181 1.394297 0.000000 1.683877 4.302002 1.334410 5.056231 3.796165 2.517379 1.493923 5.927961 2.521368 3.783406 0.000000 5.290974 3.327952 6.105171 1.094679 2.142615 2.630198 4.018722 2.170413 4.763359 4.433518 5.022842 0.000000 6.440699 2.630444 6.659057 1.095934 2.128192 3.297767 4.462061 2.162119 4.709470 3.916994 5.762818 1.764096 0.000000 2.913651 3.376955 3.909445 2.759148 2.160278 1.083921 2.153916 3.713136 3.387591 3.801393 2.727149 2.409738 3.608081 0.000000 6.727020 2.862433 7.309464 2.178190 2.779743 3.944361 4.919791 1.093937 4.949151 4.022610 6.255651 3.079676 2.519766 4.381877 0.000000 7.077637 4.082649 8.033324 2.179218 3.480757 4.445455 5.704759 1.094148 6.088210 5.348839 6.882948 2.514982 2.489364 4.480320 1.773134 0.000000 5.667184 3.547845 6.847610 2.185757 2.821621 3.439411 4.560766 1.094797 5.042565 4.566580 5.618776 2.523995 3.079455 3.487681 1.771376 1.771967 0.000000 4.287395 3.375313 2.696495 5.342697 3.832522 3.399835 2.176772 6.070899 1.084474 2.151401 2.766891 5.839101 5.763795 4.310243 5.914133 7.134486 6.030914 0.000000 6.060409 2.065095 4.943146 4.498888 3.272215 3.805555 3.390184 5.020151 2.151899 1.088076 4.668512 5.362531 4.593751 4.888871 4.509114 6.000696 5.328688 2.474174 0.000000 3.586283 4.796702 1.011006 6.141571 4.743294 3.804477 2.558408 7.194112 2.634635 3.899662 2.056150 6.268618 6.565190 4.304123 7.340509 8.170963 7.116458 2.292546 4.457655 0.000000 2.794618 6.020382 1.010871 6.983777 5.690267 4.469588 3.330506 7.941245 3.872493 5.243773 2.036565 6.912125 7.583901 4.624520 8.231625 8.891597 7.655198 3.572780 5.909743 1.732696 0.000000 1.6804445 0.5750857 0.4533282 1 -818.607609143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=356906089. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.17D-14 1.52D-09 XBig12= 1.95D+02 7.83D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.17D-14 1.52D-09 XBig12= 3.28D+01 1.47D+00. 63 vectors produced by pass 2 Test12= 1.17D-14 1.52D-09 XBig12= 4.83D-01 1.09D-01. 63 vectors produced by pass 3 Test12= 1.17D-14 1.52D-09 XBig12= 1.57D-03 5.52D-03. 63 vectors produced by pass 4 Test12= 1.17D-14 1.52D-09 XBig12= 2.61D-06 2.05D-04. 42 vectors produced by pass 5 Test12= 1.17D-14 1.52D-09 XBig12= 2.64D-09 5.07D-06. 8 vectors produced by pass 6 Test12= 1.17D-14 1.52D-09 XBig12= 2.45D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 1.17D-14 1.52D-09 XBig12= 2.32D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 66 vectors. Isotropic polarizability for W= 0.000000 151.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3647.400S 2021-11-11T22:34:52.000 -10.23232 -10.23194 -10.21012 -10.20582 -10.18915 -10.17771 -7.90607 -5.87118 -5.86622 -5.86199 -0.96917 -0.94922 -0.82624 -0.79802 -0.75107 -0.73665 -0.66225 -0.64881 -0.61276 -0.58508 -0.55675 -0.51682 -0.49596 -0.47326 -0.44934 -0.43833 -0.42476 -0.41899 -0.39994 -0.38453 -0.37318 -0.36457 -0.34674 -0.34457 -0.29571 -0.26709 -0.26333 -0.24519 -0.22684 -0.07413 -0.01913 -0.00069 0.07725 0.08323 0.10821 0.12212 0.13468 0.13791 0.14644 0.15777 0.17444 0.17691 0.18235 0.19117 0.21862 0.23797 0.25371 0.26108 0.28811 0.30585 0.31842 0.32910 0.35834 0.38535 0.40689 0.43942 0.45441 0.46540 0.50433 0.51902 0.52582 0.53863 0.54475 0.54899 0.56748 0.56990 0.58808 0.59938 0.61751 0.63026 0.64411 0.65073 0.65992 0.67565 0.68493 0.71104 0.72838 0.76049 0.76518 0.79271 0.79333 0.80638 0.82486 0.83242 0.84833 0.84885 0.85806 0.86712 0.87652 0.88221 0.88902 0.90437 0.92195 0.93681 0.95144 0.95871 0.97925 0.98208 1.02468 1.04184 1.06994 1.08012 1.11959 1.16121 1.19572 1.22736 1.27037 1.28090 1.31156 1.32171 1.36957 1.38189 1.39823 1.41464 1.44893 1.46253 1.47454 1.49346 1.52919 1.58412 1.60469 1.63016 1.67700 1.75171 1.77261 1.80311 1.82246 1.83527 1.87067 1.88479 1.89261 1.89878 1.93434 1.97152 2.00159 2.05091 2.05417 2.06532 2.07268 2.09012 2.09701 2.10448 2.11700 2.13408 2.17712 2.19243 2.20268 2.20787 2.23676 2.25872 2.28844 2.31224 2.32535 2.36423 2.37607 2.42683 2.43209 2.46524 2.47043 2.50406 2.51074 2.53743 2.57052 2.58008 2.59692 2.61152 2.63253 2.67862 2.68748 2.70080 2.73137 2.73579 2.78737 2.80233 2.84427 2.87204 2.89211 2.91461 2.97358 2.99608 3.04611 3.15746 3.19440 3.25548 3.27399 3.30878 3.34381 3.39864 3.44579 3.47898 3.52866 3.54642 3.74488 3.95408 3.98885 4.08477 4.14238 4.17137 4.27559 4.33636 4.39956 4.46981 4.63848 4.73855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N C C C C C C C C H H H H H H H H H H -0.351049 -0.500234 -0.524580 -0.221974 0.269782 -0.125414 0.101457 -0.319354 -0.132164 0.085692 0.138348 0.111818 0.119421 0.121477 0.116748 0.112569 0.112058 0.125923 0.119630 0.317596 0.322251 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C C C C C -0.351049 -0.500234 0.115267 0.009265 0.269782 -0.003937 0.101457 0.022021 -0.006242 0.205322 0.138348 0.00000 185.624 -9.219 186.807 -4.287 -2.137 81.703 206.194 -8.989 236.904 -5.629 -1.321 99.655 -7.4977 -4.6812 -0.0010 -0.0005 0.0006 7.1965 41.8932 47.1914 122.1791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6403 47.1469 122.1782 139.8731 170.2710 229.1337 297.7859 308.4085 345.2680 404.0539 465.7150 484.5835 509.3706 543.1219 591.7295 634.4093 700.3315 719.3883 769.9616 796.1284 840.7684 868.6324 922.0853 930.5081 989.5530 994.9558 1011.7460 1072.5451 1087.2827 1141.4412 1150.3127 1237.8862 1269.6345 1300.3886 1319.0710 1340.4364 1363.1071 1409.1092 1411.2066 1451.8152 1486.2842 1500.8550 1514.3347 1518.0970 1598.5934 1642.1012 1646.9964 3046.7896 3052.5942 3096.5042 3120.2079 3128.2353 3171.4088 3215.9072 3220.4712 3570.3317 3700.9532 3.0540 4.0209 4.5315 4.3198 3.0350 1.2662 3.2557 5.8485 2.9375 3.0557 1.2030 3.3003 5.0794 4.2285 3.7201 1.2127 4.7626 6.1394 2.9417 1.2372 3.6606 1.4039 1.6441 2.0189 1.5158 2.1650 5.6742 1.6610 1.7318 1.8785 1.3931 1.8360 1.8178 2.9780 2.2715 1.5224 1.7300 2.1178 1.5430 3.3635 1.0824 1.0404 1.1823 2.0020 6.3674 1.7066 2.8943 1.0350 1.0607 1.1029 1.1035 1.1035 1.0899 1.0936 1.0916 1.0462 1.1056 0.0031 0.0053 0.0399 0.0498 0.0518 0.0392 0.1701 0.3278 0.2063 0.2939 0.1537 0.4566 0.7765 0.7349 0.7675 0.2876 1.3763 1.8720 1.0275 0.4620 1.5246 0.6241 0.8236 1.0299 0.8745 1.2628 3.4221 1.1258 1.2062 1.4420 1.0861 1.6576 1.7265 2.9670 2.3286 1.6116 1.8939 2.4776 1.8105 4.1770 1.4087 1.3808 1.5975 2.7184 9.5872 2.7113 4.6257 5.6609 5.8235 6.2305 6.3300 6.3621 6.4589 6.6634 6.6704 7.8572 8.9224 2.9470 12.5999 5.0885 6.4501 0.8469 1.1007 2.5683 2.1774 5.7981 12.9014 261.5474 2.9054 23.2953 3.6997 3.3790 22.7548 2.9680 17.1708 1.3277 1.1382 39.2324 22.9655 25.3097 21.2804 0.1053 3.0038 3.3830 7.4197 9.8956 0.8650 5.2666 42.9234 1.6045 53.5261 183.4675 76.7360 35.7188 55.2187 59.0949 212.0003 2.8167 8.8030 2.6670 13.8797 63.4025 312.6684 79.9296 40.4940 36.1633 10.5851 57.9156 53.6417 41.8447 10.0131 2.1783 152.0514 97.4787 -0.09 -0.04 0.02 0.00 0.07 0.07 0.03 -0.02 -0.12 -0.02 0.05 -0.01 -0.01 0.06 0.04 -0.02 0.04 0.01 -0.01 0.03 0.01 0.22 -0.21 -0.09 0.00 0.04 0.04 0.01 0.07 0.08 -0.02 -0.01 -0.03 -0.05 0.16 0.18 -0.16 0.13 -0.22 -0.03 0.03 -0.01 0.25 -0.33 -0.29 0.21 -0.23 -0.15 0.38 -0.28 0.11 0.01 0.04 0.04 0.02 0.08 0.10 0.08 0.00 -0.15 0.02 -0.05 -0.16 0.01 0.05 -0.16 0.02 0.03 -0.08 -0.06 -0.08 0.27 -0.03 0.11 0.08 -0.01 0.05 0.01 -0.02 0.03 0.05 -0.01 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