Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 23 23 (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 204.16219999999993 -1 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23/rA:23nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.58,.2345,.0181;-1.8201,-.8897,1.1389;-1.4135,-.496,-1.4026;1.2943,-.4372,-.5186;-.1377,1.0799,.4105;-6.3227,3.8228,-.0204;-2.9607,1.3454,-.0026;-3.5311,1.7649,-1.2218;-3.5142,1.8035,1.2117;-5.2237,3.0418,-.0125;-4.6579,2.6076,-1.2279;-4.641,2.647,1.2076;1.108,.638,.1002;2.2684,1.4394,.5127;-6.2276,4.8284,-.0233;-7.241,3.4024,-.0233;-3.0981,1.4354,-2.1663;-3.0679,1.5035,2.1598;-5.0931,2.9245,-2.1756;-5.0629,2.9949,2.1505;2.3179,1.4736,1.6011;3.1798,.9873,.1216;2.1683,2.4519,.1216; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 R22 R23 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 2 3 5 7 13 13 10 15 16 8 9 11 17 12 18 11 12 19 20 14 21 22 23 1.6055 1.6061 1.7172 1.7723 1.2544 1.3578 1.3482 1.01 1.01 1.4099 1.4109 1.407 1.09 1.4076 1.09 1.4092 1.4086 1.09 1.09 1.4693 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 10 10 15 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 4 4 5 13 13 13 21 21 22 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 13 15 16 16 8 9 9 11 17 17 12 18 18 11 12 12 10 19 19 10 20 20 5 14 14 21 22 23 22 23 23 108.3318 108.1104 109.3034 109.8124 110.8237 110.3902 123.929 119.9997 120.0005 119.9998 120.7837 119.9358 119.2732 120.39 119.9076 119.7024 120.4033 119.9157 119.681 120.0494 120.3069 119.6418 120.1583 119.8444 119.9972 120.1093 119.9095 119.9812 121.866 119.2582 118.8737 109.4715 109.4711 109.4716 109.4707 109.4713 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 3 7 2 2 3 3 5 5 1 1 15 15 16 16 1 1 9 9 1 1 8 8 7 7 17 17 7 7 18 18 6 6 12 12 6 6 11 11 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 7 7 7 7 7 7 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 8 9 8 9 8 9 4 14 11 12 11 12 11 17 11 17 12 18 12 18 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 21 22 23 21 22 23 82.3744 -35.6312 -158.1129 -135.9056 43.1081 -16.5807 162.433 105.306 -75.6803 0.6349 -178.8423 -91.2302 89.2589 88.77 -90.7409 177.639 -2.3611 -1.3812 178.6188 -177.6745 2.3245 1.3541 -178.6468 0.1479 -179.8526 -179.8521 0.1474 -0.093 179.907 179.908 -0.0921 -178.3918 1.6087 1.1224 -178.8772 178.3639 -1.636 -1.1489 178.8511 -115.1646 4.8348 124.8349 64.3264 -175.6741 -55.674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 23 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00059 0.00692 0.01020 0.01335 0.01509 0.01873 0.01973 0.01988 0.01998 0.02013 0.02129 0.02381 0.02752 0.03822 0.05628 0.06955 0.07496 0.12233 0.14182 0.15313 0.15508 0.15924 0.15955 0.16043 0.16102 0.16409 0.16556 0.16867 0.18050 0.19599 0.20930 0.22081 0.23209 0.23549 0.24333 0.25124 0.26002 0.27305 0.27968 0.32230 0.33507 0.34580 0.34800 0.34811 0.34816 0.34839 0.34897 0.35091 0.36613 0.40442 0.40813 0.42696 0.43844 0.44254 0.45129 0.45547 0.46002 0.49323 0.50955 0.54126 0.60451 0.81991 -1.30065894e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.81693 2.81776 3.09547 3.38835 2.35320 2.56876 2.62200 1.91106 1.91108 2.64155 2.64059 2.62698 2.05023 2.62764 2.04985 2.66430 2.66351 2.05341 2.05347 2.88901 2.06935 2.06968 2.06178 2.01267 1.98738 1.85133 1.97923 1.85296 1.74870 2.05019 2.02009 2.02023 1.95584 2.09810 2.09665 2.08843 2.09939 2.08904 2.09465 2.09975 2.08671 2.09663 2.10700 2.10752 2.06778 2.10561 2.09312 2.08445 2.10536 2.09309 2.08473 2.23976 2.07386 1.96957 1.90707 1.90553 1.96628 1.86798 1.90809 1.90631 1.14532 -1.20233 3.11369 -2.68359 0.45384 -0.53415 2.60328 1.52853 -1.61723 -0.00569 3.13482 2.76603 -0.42175 0.42607 -2.76171 -3.13710 0.01994 0.00864 -3.11751 3.13759 -0.01923 -0.00814 3.11822 -0.00059 -3.13856 3.12551 -0.01246 -0.00041 3.13777 -3.12668 0.01150 3.08863 -0.05657 -0.00782 3.13017 -3.08812 0.05687 0.00832 -3.12988 -1.00472 1.03285 -3.12920 2.13784 -2.10777 0.01336 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 2.81693 2.81776 3.09547 3.38835 2.35320 2.56876 2.62200 1.91106 1.91108 2.64155 2.64059 2.62698 2.05023 2.62764 2.04985 2.66430 2.66351 2.05341 2.05347 2.88901 2.06935 2.06968 2.06178 2.01267 1.98738 1.85133 1.97923 1.85296 1.74870 2.05019 2.02009 2.02023 1.95583 2.09810 2.09665 2.08843 2.09939 2.08904 2.09465 2.09975 2.08671 2.09663 2.10700 2.10752 2.06778 2.10561 2.09312 2.08445 2.10536 2.09309 2.08473 2.23976 2.07386 1.96957 1.90707 1.90553 1.96628 1.86798 1.90809 1.90632 1.14531 -1.20234 3.11368 -2.68361 0.45382 -0.53417 2.60326 1.52850 -1.61725 -0.00569 3.13483 2.76603 -0.42174 0.42607 -2.76170 -3.13710 0.01994 0.00864 -3.11751 3.13759 -0.01923 -0.00814 3.11822 -0.00059 -3.13856 3.12551 -0.01246 -0.00041 3.13777 -3.12668 0.01150 3.08863 -0.05656 -0.00782 3.13018 -3.08812 0.05687 0.00832 -3.12988 -1.00472 1.03286 -3.12919 2.13784 -2.10777 0.01337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000042 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.052038e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 2 3 5 7 13 13 10 15 16 8 9 11 17 12 18 11 12 19 20 14 21 22 23 1.4907 1.4911 1.6381 1.793 1.2453 1.3593 1.3875 1.0113 1.0113 1.3978 1.3973 1.3901 1.0849 1.3905 1.0847 1.4099 1.4095 1.0866 1.0866 1.5288 1.0951 1.0952 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 10 10 15 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 4 4 5 13 13 13 21 21 22 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 13 15 16 16 8 9 9 11 17 17 12 18 18 11 12 12 10 19 19 10 20 20 5 14 14 21 22 23 22 23 23 115.3178 113.8684 106.0736 113.4016 106.1668 100.1934 117.4672 115.7425 115.7507 112.0611 120.2124 120.1289 119.6582 120.2863 119.693 120.0147 120.3065 119.5599 120.1278 120.722 120.7518 118.4749 120.6425 119.9268 119.4304 120.6281 119.9254 119.4463 128.3286 118.8235 112.8478 109.2673 109.1787 112.6594 107.0274 109.3253 109.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 3 7 2 2 3 3 5 5 1 1 15 15 16 16 1 1 9 9 1 1 8 8 7 7 17 17 7 7 18 18 6 6 12 12 6 6 11 11 4 4 4 5 5 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 5 5 5 7 7 7 7 7 7 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 13 13 13 8 9 8 9 8 9 4 14 11 12 11 12 11 17 11 17 12 18 12 18 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 21 22 23 21 22 65.6219 -68.8884 178.4013 -153.7585 26.003 -30.6046 149.1569 87.5781 -92.6603 -0.3261 179.612 158.4817 -24.1642 24.4118 -158.2342 -179.7424 1.1424 0.4949 -178.6203 179.7707 -1.102 -0.4665 178.6609 -0.0338 -179.8264 179.0786 -0.7141 -0.0234 179.7812 -179.1457 0.6588 176.9653 -3.241 -0.4479 179.3458 -176.936 3.2585 0.4764 -179.3291 -57.5664 59.1782 -179.29 122.4891 -120.7664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 204.16219999999993 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-1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3140 5.4113 -0.8124 5.6275 -60.2433 -92.0841 -88.8765 -20.3143 0.4868 -0.4962 20.1580 -11.6828 -8.4752 -20.3143 0.4868 -0.4962 290.7488 -336.6695 -23.8107 135.3245 60.8070 -10.2194 170.1016 -86.7093 -14.0363 5.1221 -3516.7846 -2096.6193 -448.8385 96.8526 -0.6924 1165.5542 -25.9882 1.9650 -5.9588 -732.1169 -862.6512 -361.9246 -19.4963 26.8159 326.3551 0 -1043.7462805 4.715E-9 6.437E-6 14.9869689,-8.685879,-6.3010899,-15.10321,0.3618945,-0.368878 C01 [X(C8H9N2O3S1)] -4.513864 4.405497 -0.1580125 0.000004155 0.000001667 0.000001622 0.000003240 0.000001014 0.000000005 0.000009603 0.000002133 0.000000740 0.000005437 0.000009683 0.000008012 0.000001128 0.000005599 0.000004284 -0.000003769 -0.000010555 -0.000008449 0.000001844 -0.000001909 -0.000001178 0.000002734 -0.000002086 -0.000002774 -0.000002634 -0.000003445 -0.000003246 -0.000004518 -0.000005616 -0.000006028 0.000001216 -0.000005104 -0.000004942 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23/rA:23nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5706,.073,.0805;-1.7568,-.738,1.3174;-1.6432,-.6895,-1.1988;1.2629,-.6359,.2576;-.302,1.1069,.1506;-6.0644,4.0365,-.0337;-2.9304,1.2411,.0435;-3.3805,1.7582,-1.1747;-3.549,1.6354,1.2328;-5.0578,3.0818,-.0116;-4.4311,2.668,-1.2048;-4.6007,2.5446,1.2087;.9432,.5672,.2271;2.0463,1.6245,.2776;-6.684,4.0401,.7655;-6.569,4.1228,-.9059;-2.9154,1.4354,-2.1003;-3.2128,1.2165,2.1752;-4.7782,3.0641,-2.1553;-5.0796,2.8442,2.137;2.641,1.4832,1.1862;2.7213,1.4813,-.5729;1.6541,2.6425,.2575; Gaussian 16 GINC-ART ANDREA 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 0 0 204.16219999999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;2;3;4;1;15;16;17;18;19;20;21;22;23/rA:23nS0O0O0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5706,.073,.0805;-1.7568,-.738,1.3174;-1.6432,-.6895,-1.1988;1.2629,-.6359,.2576;-.302,1.1069,.1506;-6.0644,4.0365,-.0337;-2.9304,1.2411,.0435;-3.3805,1.7582,-1.1747;-3.549,1.6354,1.2328;-5.0578,3.0818,-.0116;-4.4311,2.668,-1.2048;-4.6007,2.5446,1.2087;.9432,.5672,.2271;2.0463,1.6245,.2776;-6.684,4.0401,.7655;-6.569,4.1228,-.9059;-2.9154,1.4354,-2.1003;-3.2128,1.2165,2.1752;-4.7782,3.0641,-2.1553;-5.0796,2.8442,2.137;2.641,1.4832,1.1862;2.7213,1.4813,-.5729;1.6541,2.6425,.2575; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 R22 R23 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 2 3 5 7 13 13 10 15 16 8 9 11 17 12 18 11 12 19 20 14 21 22 23 1.4907 1.4911 1.6381 1.793 1.2453 1.3593 1.3875 1.0113 1.0113 1.3978 1.3973 1.3901 1.0849 1.3905 1.0847 1.4099 1.4095 1.0866 1.0866 1.5288 1.0951 1.0952 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 1 10 10 15 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 4 4 5 13 13 13 21 21 22 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 13 15 16 16 8 9 9 11 17 17 12 18 18 11 12 12 10 19 19 10 20 20 5 14 14 21 22 23 22 23 23 115.3178 113.8684 106.0736 113.4016 106.1668 100.1934 117.4672 115.7425 115.7507 112.0611 120.2124 120.1289 119.6582 120.2863 119.693 120.0147 120.3065 119.5599 120.1278 120.722 120.7518 118.4749 120.6425 119.9268 119.4304 120.6281 119.9254 119.4463 128.3286 118.8235 112.8478 109.2673 109.1787 112.6594 107.0274 109.3253 109.2238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 3 7 2 2 3 3 5 5 1 1 15 15 16 16 1 1 9 9 1 1 8 8 7 7 17 17 7 7 18 18 6 6 12 12 6 6 11 11 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 7 7 7 7 7 7 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 8 9 8 9 8 9 4 14 11 12 11 12 11 17 11 17 12 18 12 18 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 21 22 23 21 22 23 65.6219 -68.8884 178.4013 -153.7585 26.003 -30.6046 149.1569 87.5781 -92.6603 -0.3261 179.612 158.4817 -24.1642 24.4118 -158.2342 -179.7424 1.1424 0.4949 -178.6203 179.7707 -1.102 -0.4665 178.6609 -0.0338 -179.8264 179.0786 -0.7141 -0.0234 179.7812 -179.1457 0.6588 176.9653 -3.241 -0.4479 179.3458 -176.936 3.2585 0.4764 -179.3291 -57.5664 59.1782 -179.29 122.4891 -120.7664 0.7655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00056 0.00660 0.00958 0.01231 0.01400 0.01635 0.01749 0.01937 0.02184 0.02265 0.02795 0.02812 0.02848 0.03273 0.05094 0.05718 0.05796 0.11141 0.11349 0.11803 0.11963 0.12551 0.12755 0.13175 0.13219 0.13668 0.14707 0.15045 0.16915 0.17460 0.17567 0.18625 0.19253 0.19827 0.20049 0.21415 0.22315 0.23251 0.25187 0.29103 0.31478 0.33108 0.33692 0.34110 0.35041 0.35120 0.35715 0.35918 0.36427 0.36630 0.37915 0.41768 0.44817 0.46154 0.46787 0.47145 0.47620 0.47949 0.51107 0.51227 0.52425 0.73632 Angle between quadratic step and forces= 79.52 degrees. 1 2 0.00001798 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 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.81693 2.81776 3.09547 3.38835 2.35320 2.56876 2.62200 1.91106 1.91108 2.64155 2.64059 2.62698 2.05023 2.62764 2.04985 2.66430 2.66351 2.05341 2.05347 2.88901 2.06935 2.06968 2.06178 2.01267 1.98738 1.85133 1.97923 1.85296 1.74870 2.05019 2.02009 2.02023 1.95584 2.09810 2.09665 2.08843 2.09939 2.08904 2.09465 2.09975 2.08671 2.09663 2.10700 2.10752 2.06778 2.10561 2.09312 2.08445 2.10536 2.09309 2.08473 2.23976 2.07386 1.96957 1.90707 1.90553 1.96628 1.86798 1.90809 1.90631 1.14532 -1.20233 3.11369 -2.68359 0.45384 -0.53415 2.60328 1.52853 -1.61723 -0.00569 3.13482 2.76603 -0.42175 0.42607 -2.76171 -3.13710 0.01994 0.00864 -3.11751 3.13759 -0.01923 -0.00814 3.11822 -0.00059 -3.13856 3.12551 -0.01246 -0.00041 3.13777 -3.12668 0.01150 3.08863 -0.05657 -0.00782 3.13017 -3.08812 0.05687 0.00832 -3.12988 -1.00472 1.03285 -3.12920 2.13784 -2.10777 0.01336 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 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 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 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 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 2.81693 2.81776 3.09547 3.38835 2.35320 2.56876 2.62200 1.91106 1.91108 2.64155 2.64059 2.62698 2.05023 2.62764 2.04985 2.66430 2.66351 2.05341 2.05347 2.88901 2.06935 2.06968 2.06178 2.01267 1.98738 1.85133 1.97923 1.85296 1.74870 2.05019 2.02009 2.02023 1.95583 2.09810 2.09665 2.08843 2.09939 2.08904 2.09465 2.09975 2.08671 2.09662 2.10700 2.10752 2.06778 2.10561 2.09312 2.08445 2.10536 2.09309 2.08473 2.23976 2.07386 1.96957 1.90707 1.90553 1.96628 1.86798 1.90808 1.90632 1.14530 -1.20235 3.11367 -2.68360 0.45384 -0.53416 2.60328 1.52852 -1.61723 -0.00568 3.13484 2.76603 -0.42174 0.42608 -2.76170 -3.13709 0.01994 0.00864 -3.11751 3.13759 -0.01923 -0.00814 3.11822 -0.00059 -3.13856 3.12551 -0.01246 -0.00041 3.13777 -3.12668 0.01150 3.08863 -0.05656 -0.00782 3.13018 -3.08812 0.05687 0.00832 -3.12988 -1.00476 1.03281 -3.12923 2.13780 -2.10782 0.01333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000082 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.936368e-11 6-31G(d,p) (6D, 7F) 23 23 23 1.00e+00 60 F 0.000000 1.490656 0.000000 1.491092 2.519214 0.000000 2.926209 3.201897 3.251120 0.000000 1.638054 2.623231 2.616632 2.344778 0.000000 5.993051 6.570902 6.575606 8.695143 6.466911 0.000000 1.793039 2.630037 2.631955 4.599238 2.633965 4.200233 0.000000 2.773343 3.883048 3.001621 5.417054 3.414300 3.700776 1.397846 0.000000 2.771784 2.975249 3.866450 5.409644 3.463105 3.700894 1.397340 2.416523 0.000000 4.606733 5.220501 5.224091 7.337915 5.152035 1.387505 2.813701 2.432727 2.432488 0.000000 4.070506 5.011445 4.364062 6.743628 4.617723 2.431404 2.417944 1.390139 2.790416 1.409889 0.000000 4.069833 4.344599 5.000243 6.738150 4.654587 2.431397 2.418051 2.790759 1.390487 1.409469 2.422658 0.000000 2.566133 3.190967 3.209712 1.245258 1.359328 7.823693 3.936080 4.698704 4.725704 6.510904 5.945331 5.967309 0.000000 3.940586 4.596294 4.598618 2.392390 2.408072 8.467469 4.996955 5.619374 5.676255 7.257784 6.726334 6.774683 1.528797 0.000000 6.508000 6.885659 7.185852 9.234525 7.050602 1.011288 4.737627 4.459222 3.978604 2.041259 3.292451 2.602489 8.397917 9.071462 0.000000 6.508274 7.192170 6.892474 9.237803 7.034611 1.011300 4.737554 3.978668 4.458854 2.041358 2.603082 3.291851 8.387978 9.047923 1.677404 0.000000 2.901842 4.212638 2.635549 5.225735 3.464684 4.577346 2.152565 1.084936 3.398607 3.415103 2.149059 3.875569 4.589046 5.505371 5.403615 4.690064 0.000000 2.896941 2.583818 4.180966 5.209718 3.547370 4.578550 2.150518 3.397602 1.084732 3.415434 3.875023 2.150401 4.635680 5.605880 4.691370 5.404014 4.291394 0.000000 4.922851 5.970294 4.983181 7.483764 5.402155 2.664749 3.401790 2.149518 3.877016 2.161961 1.086617 3.408532 6.681626 7.386804 3.621571 2.426657 2.474983 4.961584 0.000000 4.921608 4.954353 5.951770 7.474722 5.457961 2.665208 3.401776 3.877387 2.149841 2.161780 3.408733 1.086648 6.716178 7.464838 2.425933 3.621073 4.962155 2.477071 4.308494 0.000000 4.576933 4.928545 5.363121 2.692893 3.142500 9.153731 5.692494 6.473599 6.191989 7.953668 7.558776 7.319066 2.154342 1.095051 9.678312 9.806480 6.455754 5.942720 8.289048 7.897063 0.000000 4.564035 5.343313 4.914546 2.701613 3.131132 9.165579 5.690259 6.137616 6.526907 7.961817 7.277658 7.610279 2.153339 1.095229 9.838610 9.664207 5.840153 6.544913 7.826285 8.369900 1.760983 0.000000 4.127035 4.917808 4.908693 3.301589 2.489147 7.848806 4.798701 5.308538 5.388675 6.731654 6.258533 6.327498 2.193808 1.091046 8.469709 8.435882 5.281768 5.422006 6.882854 6.994030 1.783334 1.782358 0.000000 1.4618197 0.3181042 0.3063454 1 -1043.74628046 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=584219815. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.58D-14 1.39D-09 XBig12= 1.46D+02 7.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.58D-14 1.39D-09 XBig12= 2.29D+01 9.73D-01. 69 vectors produced by pass 2 Test12= 1.58D-14 1.39D-09 XBig12= 1.85D-01 5.60D-02. 69 vectors produced by pass 3 Test12= 1.58D-14 1.39D-09 XBig12= 8.78D-04 4.99D-03. 69 vectors produced by pass 4 Test12= 1.58D-14 1.39D-09 XBig12= 1.86D-06 2.25D-04. 58 vectors produced by pass 5 Test12= 1.58D-14 1.39D-09 XBig12= 2.44D-09 5.56D-06. 15 vectors produced by pass 6 Test12= 1.58D-14 1.39D-09 XBig12= 2.35D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 1.39D-09 XBig12= 2.41D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 163.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1726.300S 2019-06-11T17:24:35.000 -14.28829 -10.25954 -10.23535 -10.19818 -10.19618 -10.19585 -10.18735 -10.18718 -10.16761 -8.10116 -6.06577 -6.06566 -6.06438 -1.06722 -0.99030 -0.95541 -0.92031 -0.85595 -0.84073 -0.74831 -0.74256 -0.71355 -0.64472 -0.61637 -0.58549 -0.53038 -0.51016 -0.50924 -0.47426 -0.44636 -0.44048 -0.43968 -0.42385 -0.41995 -0.41115 -0.40813 -0.38775 -0.38421 -0.37783 -0.34401 -0.33855 -0.33366 -0.31756 -0.29106 -0.28633 -0.27536 -0.25484 -0.25037 -0.21914 -0.21793 -0.20515 -0.00447 -0.00079 0.03886 0.08782 0.10221 0.11270 0.13012 0.13270 0.14723 0.15487 0.16038 0.17525 0.17956 0.19046 0.19468 0.20397 0.21455 0.24706 0.25320 0.29891 0.31558 0.32240 0.34245 0.34804 0.37286 0.39482 0.42471 0.45223 0.46022 0.49228 0.52467 0.54104 0.55139 0.55551 0.55672 0.58005 0.58630 0.59143 0.59446 0.59830 0.60553 0.62385 0.62859 0.64590 0.64803 0.69269 0.69786 0.69986 0.72646 0.76544 0.77451 0.78511 0.79030 0.79232 0.81835 0.81952 0.83182 0.84355 0.85219 0.86022 0.86431 0.88332 0.89358 0.90419 0.90912 0.92031 0.92893 0.94538 0.95134 0.96080 0.96159 0.99227 0.99917 1.00529 1.03790 1.04740 1.05658 1.07944 1.09397 1.11108 1.12793 1.15177 1.17780 1.18782 1.20287 1.22274 1.25970 1.28918 1.29382 1.31422 1.33829 1.35157 1.37395 1.40173 1.40775 1.41605 1.42571 1.44935 1.46792 1.51276 1.56181 1.56790 1.58029 1.70533 1.74947 1.75440 1.76058 1.76160 1.77805 1.79687 1.80591 1.81705 1.83662 1.84195 1.84645 1.85611 1.86456 1.88229 1.89017 1.90906 1.93284 1.95230 1.96155 1.96669 1.97296 1.98659 2.03763 2.04310 2.05008 2.05307 2.07956 2.09518 2.10114 2.11729 2.14010 2.14873 2.17559 2.20254 2.23036 2.23539 2.25171 2.27321 2.28284 2.32609 2.33544 2.34301 2.35015 2.40771 2.40853 2.46410 2.46785 2.47871 2.48546 2.49126 2.49825 2.52433 2.56200 2.60057 2.60505 2.65890 2.68066 2.68579 2.69456 2.70408 2.73443 2.75045 2.76661 2.76894 2.78587 2.85851 2.85907 2.86872 2.90500 2.98844 2.99690 3.01780 3.06536 3.07346 3.19235 3.24113 3.25239 3.27083 3.28550 3.36109 3.43886 3.46984 3.50665 3.55210 3.79456 3.87489 3.89117 4.04442 4.07012 4.07667 4.13405 4.15805 4.19326 4.24394 4.31682 4.43357 4.43633 4.59525 4.80491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N C C C C C C C C H H H H H H H H H 1.093505 -0.620425 -0.621879 -0.601687 -0.660656 -0.670838 -0.180025 -0.106199 -0.107348 0.271738 -0.126593 -0.126894 0.483821 -0.369022 0.283468 0.283517 0.113393 0.113827 0.101144 0.100978 0.119572 0.120210 0.106393 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N N C C C C C C C C 1.093505 -0.620425 -0.621879 -0.601687 -0.660656 -0.103854 -0.180025 0.007194 0.006479 0.271738 -0.025449 -0.025916 0.483821 -0.022847 -1.00000 195.859 -60.056 144.229 -0.557 -5.226 149.307 205.056 -67.497 180.662 -2.663 -6.575 193.937 -13.6997 -6.0003 -0.0025 -0.0024 -0.0023 12.9679 20.6906 56.2906 63.0457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0561 56.1434 63.0396 77.2873 118.2165 147.0633 176.6180 202.6210 272.0973 326.1522 347.0183 352.7419 357.7740 407.0321 420.3559 481.1604 486.8887 511.5869 529.1904 568.1938 616.9019 640.1243 648.7901 694.2019 720.9176 774.7087 829.8201 835.5105 845.5435 958.5849 965.6797 981.5867 1020.2679 1026.0286 1051.2520 1051.4087 1087.9975 1125.5764 1151.3307 1199.5984 1204.0473 1314.5540 1326.0284 1328.6023 1371.2351 1389.9145 1469.8824 1478.3856 1486.6455 1541.9312 1622.5743 1649.0542 1655.8962 1664.4130 3049.2940 3112.2577 3152.0290 3184.0029 3184.4953 3212.8442 3215.8315 3571.2922 3676.8465 3.8467 5.3731 1.2210 8.1854 3.0126 5.6199 7.5433 7.8772 8.7421 5.7511 3.9069 1.0848 6.4099 3.4904 3.1523 3.1350 6.1106 10.5087 2.2741 1.9719 4.8835 3.3682 6.7079 6.3425 4.3786 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