Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 26 26 (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 260.25189999999986 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;5;6;7;8;3;4;1;2;18;19;20;21;22;23;24;25;26/rA:26nS0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5998,-1.9717,-1.9744;-2.9121,-1.445,1.8886;-5.6271,-3.0358,-1.8935;-3.4958,-2.1668,-2.9425;-4.1185,-1.4021,-.5236;-2.9496,-3.4125,.1775;-7.5423,2.9203,-3.9;-2.2382,-3.8477,1.2591;-5.4792,-.4957,-2.5385;-4.808,.4804,-3.2732;-6.8365,-.3411,-2.2609;-6.8455,1.7923,-3.4195;-5.4836,1.6176,-3.7098;-7.5161,.7944,-2.6954;-3.3995,-2.1725,.2951;-2.1171,-2.9841,2.2225;-1.3742,-3.2739,3.4888;-6.9464,3.7296,-4.025;-8.3418,3.1645,-3.3283;-3.7579,.3333,-3.502;-7.3503,-1.1214,-1.7096;-4.9575,2.3776,-4.2845;-8.5762,.912,-2.4785;-.9861,-4.2942,3.4284;-.5312,-2.5874,3.6401;-2.0192,-3.1968,4.3735; 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 R24 R25 R26 R27 1 1 1 1 2 2 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 16 17 17 17 3 4 5 9 15 16 15 8 15 12 18 19 16 10 11 13 20 14 21 13 14 22 23 17 24 25 26 1.4813 1.4813 1.6312 1.8084 1.8183 1.7642 1.3345 1.3658 1.3243 1.4103 1.0127 1.0127 1.2995 1.3939 1.394 1.3929 1.0848 1.3928 1.0848 1.4035 1.4035 1.0884 1.0884 1.4964 1.0933 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 15 1 8 12 12 18 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 2 2 5 2 2 8 16 16 16 24 24 25 1 1 1 1 1 1 2 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 9 5 9 9 16 15 15 18 19 19 16 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 5 6 6 8 17 17 24 25 26 25 26 26 117.2564 114.0146 105.4303 114.0369 105.4288 97.8131 86.421 120.1988 113.8865 112.9862 112.9845 109.9638 115.0834 120.1198 120.1265 119.7438 120.2245 118.8364 120.9377 120.2233 118.8541 120.9212 120.5676 120.5604 118.8068 120.4938 120.0775 119.4281 120.495 120.0772 119.4273 116.8132 111.1873 131.9995 113.4217 123.559 123.0192 108.07 112.1361 112.1371 108.581 108.581 107.2337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 4 9 3 3 4 4 5 5 16 16 15 15 1 1 15 8 8 18 18 19 19 6 6 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 7 7 14 14 7 7 13 13 2 2 2 8 8 8 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 5 5 5 9 9 9 9 9 9 15 15 16 16 15 15 8 15 15 12 12 12 12 16 16 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 10 11 10 11 10 11 5 6 8 17 2 6 16 2 5 13 14 13 14 2 17 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 24 25 26 24 25 26 69.2842 -69.106 -179.9136 -151.4235 27.4303 -26.7403 152.1134 90.9299 -90.2164 -179.9951 0.002 -0.001 179.9993 179.9866 -0.0098 0.0019 -0.0026 179.994 -28.655 154.3162 -154.3012 28.6701 -0.0002 179.9995 179.9484 0.3714 1.0902 -178.4867 -179.9517 -0.3774 -1.0936 178.4807 -0.1844 -179.9114 179.3835 -0.3434 0.1912 179.9139 -179.3741 0.3485 -177.7896 1.9391 -0.7094 179.0193 177.7864 -1.9381 0.706 -179.0185 179.9979 -60.3606 60.3557 -0.0019 119.6396 -119.644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 26 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00810 0.01276 0.01397 0.01472 0.01502 0.01753 0.02004 0.02046 0.02107 0.02115 0.02136 0.02152 0.02177 0.02185 0.02369 0.02508 0.04053 0.04987 0.07190 0.07481 0.11454 0.13283 0.14720 0.15638 0.15902 0.15999 0.16000 0.16027 0.16044 0.16081 0.16245 0.16853 0.19908 0.21389 0.22003 0.22532 0.23103 0.23775 0.24910 0.24976 0.24998 0.25119 0.26210 0.26780 0.28081 0.28406 0.32537 0.33238 0.33955 0.34116 0.34445 0.34996 0.35339 0.35439 0.35678 0.37803 0.41992 0.42182 0.43526 0.45041 0.45517 0.45552 0.46117 0.46352 0.46789 0.49473 0.55493 0.57415 0.64298 0.79831 0.83075 -2.93476823e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.81371 2.81361 3.08466 3.37927 3.39816 3.33742 2.53899 2.59981 2.50330 2.61871 1.91074 1.91077 2.45430 2.64092 2.64178 2.62669 2.04968 2.62587 2.04990 2.66438 2.66506 2.05321 2.05310 2.82670 2.06425 2.06967 2.06968 2.00983 1.97705 1.86271 1.97769 1.86308 1.74513 1.51678 2.07711 1.98149 2.02345 2.02387 1.95973 2.00518 2.09679 2.09537 2.09102 2.09791 2.08872 2.09652 2.09792 2.09033 2.09490 2.10696 2.10671 2.06823 2.10563 2.09296 2.08458 2.10564 2.09294 2.08460 2.04896 1.94814 2.28608 1.97318 2.14672 2.16328 1.89770 1.94794 1.94797 1.89649 1.89646 1.87605 1.16863 -1.16262 -3.13892 -2.60726 0.53258 -0.44940 2.69044 1.61369 -1.52966 -3.14156 0.00021 -0.00007 -3.14157 3.13966 -0.00215 0.00026 -0.00031 3.14150 -0.42243 2.77456 -2.77671 0.42028 -0.00009 3.14142 -3.13688 0.01278 0.00646 -3.12707 3.13636 -0.01322 -0.00698 3.12663 -0.00111 -3.13738 3.13239 -0.00388 0.00214 3.13831 -3.13145 0.00473 -3.09107 0.04522 -0.00367 3.13262 3.09056 -0.04564 0.00316 -3.13304 3.14100 -1.05044 1.04928 -0.00049 2.09126 -2.09221 -0.00000 -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 0.00001 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 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 2.81370 2.81361 3.08466 3.37927 3.39816 3.33743 2.53899 2.59981 2.50330 2.61871 1.91074 1.91077 2.45430 2.64092 2.64178 2.62670 2.04968 2.62587 2.04990 2.66438 2.66506 2.05321 2.05310 2.82670 2.06425 2.06967 2.06968 2.00983 1.97705 1.86271 1.97769 1.86308 1.74513 1.51678 2.07711 1.98149 2.02344 2.02386 1.95973 2.00518 2.09679 2.09537 2.09102 2.09791 2.08872 2.09652 2.09792 2.09034 2.09490 2.10696 2.10671 2.06823 2.10563 2.09296 2.08458 2.10564 2.09294 2.08460 2.04896 1.94815 2.28608 1.97318 2.14672 2.16328 1.89770 1.94795 1.94797 1.89649 1.89646 1.87605 1.16864 -1.16261 -3.13891 -2.60725 0.53259 -0.44939 2.69045 1.61370 -1.52965 -3.14156 0.00021 -0.00007 -3.14157 3.13966 -0.00216 0.00026 -0.00031 3.14150 -0.42243 2.77456 -2.77670 0.42029 -0.00009 3.14142 -3.13688 0.01278 0.00646 -3.12707 3.13636 -0.01322 -0.00698 3.12663 -0.00111 -3.13738 3.13239 -0.00388 0.00214 3.13831 -3.13145 0.00473 -3.09107 0.04523 -0.00368 3.13262 3.09056 -0.04564 0.00316 -3.13304 3.14100 -1.05043 1.04928 -0.00049 2.09126 -2.09221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000016 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.976146e-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 R24 R25 R26 R27 1 1 1 1 2 2 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 16 17 17 17 3 4 5 9 15 16 15 8 15 12 18 19 16 10 11 13 20 14 21 13 14 22 23 17 24 25 26 1.4889 1.4889 1.6323 1.7882 1.7982 1.7661 1.3436 1.3758 1.3247 1.3858 1.0111 1.0111 1.2988 1.3975 1.398 1.39 1.0846 1.3895 1.0848 1.4099 1.4103 1.0865 1.0865 1.4958 1.0924 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 15 1 8 12 12 18 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 2 2 5 2 2 8 16 16 16 24 24 25 1 1 1 1 1 1 2 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 9 5 9 9 16 15 15 18 19 19 16 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 5 6 6 8 17 17 24 25 26 25 26 26 115.1547 113.2764 106.7255 113.3134 106.7465 99.9887 86.9053 119.0094 113.5311 115.935 115.9591 112.2841 114.8882 120.1373 120.0561 119.8066 120.2015 119.6751 120.1217 120.202 119.7673 120.0291 120.7198 120.7057 118.5006 120.6436 119.9179 119.4378 120.6443 119.9165 119.4386 117.3968 111.6204 130.9828 113.055 122.998 123.947 108.7302 111.609 111.6102 108.6608 108.6589 107.4896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 9 3 3 4 4 5 5 16 16 15 15 1 1 15 8 8 18 18 19 19 6 6 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 7 7 14 14 7 7 13 13 2 2 2 8 8 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 5 5 5 9 9 9 9 9 9 15 15 16 16 15 15 8 15 15 12 12 12 12 16 16 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 15 15 15 10 11 10 11 10 11 5 6 8 17 2 6 16 2 5 13 14 13 14 2 17 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 24 25 26 24 25 66.9574 -66.6132 -179.8469 -149.3849 30.5149 -25.7486 154.1511 92.4574 -87.6428 -179.998 0.0121 -0.004 -179.9988 179.8894 -0.1231 0.015 -0.0175 179.9944 -24.2033 158.9707 -159.0935 24.0805 -0.0049 179.9899 -179.7297 0.7323 0.3703 -179.1677 179.7001 -0.7574 -0.3998 179.1427 -0.0634 -179.7584 179.4725 -0.2225 0.1226 179.812 -179.4187 0.2708 -177.1053 2.5911 -0.2105 179.4859 177.0761 -2.6148 0.1809 -179.51 179.9661 -60.1856 60.1194 -0.0282 119.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 260.25189999999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;5;6;7;8;3;4;1;2;18;19;20;21;22;23;24;25;26/rA:26nS0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5998,-1.9717,-1.9744;-2.9121,-1.445,1.8886;-5.6271,-3.0358,-1.8935;-3.4957,-2.1668,-2.9425;-4.1184,-1.4021,-.5236;-2.9496,-3.4125,.1775;-7.5423,2.9203,-3.9001;-2.2382,-3.8477,1.2591;-5.4792,-.4957,-2.5385;-4.8081,.4804,-3.2732;-6.8366,-.3411,-2.261;-6.8455,1.7923,-3.4195;-5.4836,1.6176,-3.7098;-7.5161,.7944,-2.6954;-3.3995,-2.1725,.2951;-2.1171,-2.9841,2.2225;-1.3742,-3.2739,3.4888;-6.9464,3.7296,-4.025;-8.3418,3.1645,-3.3283;-3.7579,.3333,-3.502;-7.3503,-1.1214,-1.7096;-4.9575,2.3776,-4.2845;-8.5762,.912,-2.4785;-.9861,-4.2942,3.4284;-.5312,-2.5874,3.6401;-2.0192,-3.1968,4.3735; 0.000000 4.248365 0.000000 1.481254 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4.13410 4.15652 4.18020 4.23604 4.26740 4.33586 4.43195 4.43648 4.53190 4.80451 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O N N N N C C C C C C C C C H H H H H H H H H 1.106936 0.122290 -0.614895 -0.613736 -0.684383 -0.391600 -0.669965 -0.316465 -0.183022 -0.103943 -0.102537 0.274700 -0.126447 -0.126277 0.278819 0.097506 -0.369597 0.284767 0.284698 0.116704 0.116366 0.103029 0.103185 0.136441 0.138728 0.138697 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.5608 18.4962 6.0100 25.5439 -161.2450 -152.5595 -122.2399 -82.2657 -17.4694 -34.0912 -15.8969 -7.2114 23.1082 -82.2657 -17.4694 -34.0912 1531.2212 646.5948 408.0617 598.4711 559.2448 151.8690 561.4570 201.8823 115.7725 165.2530 -14288.1707 -4060.2499 -4506.2045 -3354.3780 -2588.2676 -1869.2684 350.9307 -3037.7051 364.5785 -3293.1861 -3687.2232 -1186.0486 -725.0467 -775.1497 -689.1432 0 -1514.2913593 3.995E-9 1.897E-6 -11.8189362,-5.3614712,17.1804074,-61.1625406,-12.9880352,-25.3459983 C01[X(C9H9N4O2S2)] -1.8657645 5.0628669 0.4993079 0.000002650 -0.000001074 0.000000085 -0.000001047 0.000002378 0.000000386 0.000003316 0.000000041 -0.000000218 0.000000797 0.000001037 0.000001301 -0.000001096 0.000000149 -0.000000441 0.000001053 0.000002252 -0.000000019 -0.000003052 -0.000002238 -0.000002110 0.000002117 0.000002991 0.000002199 -0.000000106 0.000000667 -0.000001168 0.000000451 -0.000001212 -0.000000219 0.000000173 -0.000003129 -0.000000482 -0.000000170 -0.000003315 -0.000000477 -0.000001906 -0.000000342 -0.000000863 -0.000001383 -0.000002537 -0.000001448 0.000002252 0.000001026 0.000001206 0.000001590 0.000001795 0.000001594 0.000000708 0.000003594 0.000001622 -0.000002814 -0.000002789 -0.000001401 -0.000002732 -0.000004107 -0.000001829 -0.000000189 0.000000502 0.000000495 0.000000371 -0.000002546 -0.000001070 -0.000001762 -0.000000780 -0.000000381 -0.000000930 -0.000003965 -0.000001842 0.000001624 0.000004066 0.000001847 -0.000000185 0.000004434 0.000001940 0.000000269 0.000003101 0.000001295 260.25189999999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;5;6;7;8;3;4;1;2;18;19;20;21;22;23;24;25;26/rA:26nS0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5817,-1.8859,-1.9144;-2.8933,-1.4856,1.9471;-5.5663,-3,-1.8354;-3.4465,-2.1098,-2.8514;-4.1128,-1.3346,-.4514;-2.9532,-3.3759,.1674;-7.5701,2.8793,-3.9588;-2.2332,-3.8641,1.2333;-5.4707,-.4551,-2.5147;-4.8118,.5093,-3.282;-6.8282,-.2993,-2.2191;-6.8677,1.7989,-3.4491;-5.5001,1.6248,-3.7446;-7.5204,.8144,-2.6787;-3.3893,-2.1379,.3464;-2.102,-3.0393,2.2279;-1.3602,-3.36,3.4866;-7.0177,3.6899,-4.2041;-8.4181,3.1276,-3.4673;-3.7619,.3796,-3.5215;-7.3423,-1.0553,-1.6352;-4.9842,2.3698,-4.3441;-8.576,.9292,-2.4488;-.9672,-4.3765,3.4129;-.5236,-2.6718,3.6482;-2.0112,-3.2988,4.3653; 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 0 0 0 260.25189999999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;5;6;7;8;3;4;1;2;18;19;20;21;22;23;24;25;26/rA:26nS0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5817,-1.8859,-1.9144;-2.8933,-1.4856,1.9471;-5.5663,-3,-1.8354;-3.4465,-2.1098,-2.8514;-4.1128,-1.3346,-.4514;-2.9532,-3.3759,.1674;-7.5701,2.8793,-3.9588;-2.2332,-3.8641,1.2333;-5.4707,-.4551,-2.5147;-4.8118,.5093,-3.282;-6.8282,-.2993,-2.2191;-6.8677,1.7989,-3.4491;-5.5001,1.6248,-3.7446;-7.5204,.8144,-2.6787;-3.3893,-2.1379,.3464;-2.102,-3.0393,2.2279;-1.3602,-3.36,3.4866;-7.0177,3.6899,-4.2041;-8.4181,3.1276,-3.4673;-3.7619,.3796,-3.5215;-7.3423,-1.0553,-1.6352;-4.9842,2.3698,-4.3441;-8.576,.9292,-2.4488;-.9672,-4.3765,3.4129;-.5236,-2.6718,3.6482;-2.0112,-3.2988,4.3653; 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 R24 R25 R26 R27 1 1 1 1 2 2 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 16 17 17 17 3 4 5 9 15 16 15 8 15 12 18 19 16 10 11 13 20 14 21 13 14 22 23 17 24 25 26 1.4889 1.4889 1.6323 1.7882 1.7982 1.7661 1.3436 1.3758 1.3247 1.3858 1.0111 1.0111 1.2988 1.3975 1.398 1.39 1.0846 1.3895 1.0848 1.4099 1.4103 1.0865 1.0865 1.4958 1.0924 1.0952 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 15 1 8 12 12 18 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 2 2 5 2 2 8 16 16 16 24 24 25 1 1 1 1 1 1 2 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 9 5 9 9 16 15 15 18 19 19 16 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 5 6 6 8 17 17 24 25 26 25 26 26 115.1547 113.2764 106.7255 113.3134 106.7465 99.9887 86.9053 119.0094 113.5311 115.935 115.9591 112.2841 114.8882 120.1373 120.0561 119.8066 120.2015 119.6751 120.1217 120.202 119.7673 120.0291 120.7198 120.7057 118.5006 120.6436 119.9179 119.4378 120.6443 119.9165 119.4386 117.3968 111.6204 130.9828 113.055 122.998 123.947 108.7302 111.609 111.6102 108.6608 108.6589 107.4896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 4 9 3 3 4 4 5 5 16 16 15 15 1 1 15 8 8 18 18 19 19 6 6 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 7 7 14 14 7 7 13 13 2 2 2 8 8 8 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 5 5 5 9 9 9 9 9 9 15 15 16 16 15 15 8 15 15 12 12 12 12 16 16 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 10 11 10 11 10 11 5 6 8 17 2 6 16 2 5 13 14 13 14 2 17 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 24 25 26 24 25 26 66.9574 -66.6132 -179.8469 -149.3849 30.5149 -25.7486 154.1511 92.4574 -87.6428 -179.998 0.0121 -0.004 -179.9988 179.8894 -0.1231 0.015 -0.0175 179.9944 -24.2033 158.9707 -159.0935 24.0805 -0.0049 179.9899 -179.7297 0.7323 0.3703 -179.1677 179.7001 -0.7574 -0.3998 179.1427 -0.0634 -179.7584 179.4725 -0.2225 0.1226 179.812 -179.4187 0.2708 -177.1053 2.5911 -0.2105 179.4859 177.0761 -2.6148 0.1809 -179.51 179.9661 -60.1856 60.1194 -0.0282 119.8202 -119.8748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00144 0.00529 0.00681 0.01207 0.01270 0.01327 0.01613 0.01683 0.01751 0.01934 0.02174 0.02250 0.02783 0.02826 0.02871 0.03071 0.04350 0.04913 0.05698 0.05791 0.11104 0.11310 0.11527 0.11749 0.12165 0.12519 0.12539 0.13055 0.13562 0.14284 0.14802 0.14955 0.16083 0.16562 0.17072 0.17359 0.18487 0.19107 0.19546 0.19871 0.20507 0.20981 0.21408 0.23924 0.25293 0.30306 0.31461 0.31599 0.32825 0.33490 0.34186 0.34839 0.34960 0.35753 0.35909 0.36473 0.36653 0.37818 0.40682 0.41825 0.44740 0.46082 0.46177 0.46837 0.47202 0.48034 0.51246 0.51672 0.52804 0.55692 0.56344 Angle between quadratic step and forces= 79.06 degrees. 1 2 0.00002812 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 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.81371 2.81361 3.08466 3.37927 3.39816 3.33742 2.53899 2.59981 2.50330 2.61871 1.91074 1.91077 2.45430 2.64092 2.64178 2.62669 2.04968 2.62587 2.04990 2.66438 2.66506 2.05321 2.05310 2.82670 2.06425 2.06967 2.06968 2.00983 1.97705 1.86271 1.97769 1.86308 1.74513 1.51678 2.07711 1.98149 2.02345 2.02387 1.95973 2.00518 2.09679 2.09537 2.09102 2.09791 2.08872 2.09652 2.09792 2.09033 2.09490 2.10696 2.10671 2.06823 2.10563 2.09296 2.08458 2.10564 2.09294 2.08460 2.04896 1.94814 2.28608 1.97318 2.14672 2.16328 1.89770 1.94794 1.94797 1.89649 1.89646 1.87605 1.16863 -1.16262 -3.13892 -2.60726 0.53258 -0.44940 2.69044 1.61369 -1.52966 -3.14156 0.00021 -0.00007 -3.14157 3.13966 -0.00215 0.00026 -0.00031 3.14150 -0.42243 2.77456 -2.77671 0.42028 -0.00009 3.14142 -3.13688 0.01278 0.00646 -3.12707 3.13636 -0.01322 -0.00698 3.12663 -0.00111 -3.13738 3.13239 -0.00388 0.00214 3.13831 -3.13145 0.00473 -3.09107 0.04522 -0.00367 3.13262 3.09056 -0.04564 0.00316 -3.13304 3.14100 -1.05044 1.04928 -0.00049 2.09126 -2.09221 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.39816 3.33743 2.53899 2.59981 2.50330 2.61871 1.91074 1.91077 2.45430 2.64092 2.64178 2.62670 2.04968 2.62587 2.04990 2.66438 2.66506 2.05321 2.05310 2.82670 2.06425 2.06967 2.06968 2.00983 1.97704 1.86271 1.97770 1.86308 1.74513 1.51678 2.07711 1.98149 2.02344 2.02386 1.95973 2.00518 2.09679 2.09537 2.09102 2.09791 2.08872 2.09652 2.09792 2.09034 2.09490 2.10696 2.10671 2.06823 2.10563 2.09296 2.08458 2.10564 2.09294 2.08460 2.04896 1.94815 2.28608 1.97318 2.14672 2.16328 1.89770 1.94795 1.94796 1.89649 1.89646 1.87605 1.16867 -1.16258 -3.13888 -2.60721 0.53263 -0.44935 2.69049 1.61374 -1.52960 -3.14156 0.00021 -0.00007 -3.14157 3.13964 -0.00218 0.00026 -0.00031 3.14150 -0.42243 2.77456 -2.77670 0.42029 -0.00009 3.14141 -3.13688 0.01278 0.00646 -3.12707 3.13636 -0.01322 -0.00698 3.12663 -0.00111 -3.13738 3.13239 -0.00388 0.00214 3.13831 -3.13145 0.00472 -3.09107 0.04523 -0.00367 3.13262 3.09056 -0.04564 0.00316 -3.13304 3.14101 -1.05042 1.04930 -0.00047 2.09127 -2.09219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000087 0.000028 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.764979e-11 6-31G(d,p) (6D, 7F) 26 26 26 1.00e+00 60 F 0.000000 4.233470 0.000000 1.488949 4.872981 0.000000 1.488898 4.870393 2.513648 0.000000 1.632330 2.694870 2.608131 2.608641 0.000000 3.034221 2.596889 3.313826 3.310516 2.427861 0.000000 5.984703 8.706574 6.564305 6.566699 6.481678 8.801658 0.000000 4.397382 2.569505 4.612301 4.608042 3.573394 1.375760 10.045566 0.000000 1.788232 5.254745 2.635766 2.636081 2.622002 4.697113 4.196541 6.012486 0.000000 2.767718 5.916412 3.870071 2.984844 3.449829 5.517977 3.699055 6.794401 1.397514 0.000000 2.766988 5.852082 3.005479 3.887572 3.401444 5.493254 3.698800 6.763085 1.397970 2.418598 0.000000 4.599862 7.463445 5.227566 5.228779 5.137621 7.428439 1.385760 8.687528 2.811638 2.432644 2.432585 0.000000 4.064218 6.990360 5.003832 4.354597 4.639831 6.840885 2.429901 8.098137 2.416497 1.389987 2.791667 1.409930 0.000000 4.063383 6.935230 4.367948 5.017692 4.603353 6.820416 2.430042 8.071280 2.416520 2.791688 1.389550 1.410289 2.423722 0.000000 2.568433 1.798231 3.200520 3.198400 1.343574 1.324688 7.822179 2.258923 3.917921 4.711352 4.667737 6.481059 5.945567 5.910431 0.000000 4.963740 1.766088 5.339858 5.335832 3.758711 2.254644 10.159038 1.298759 6.365452 7.091943 7.044115 8.851530 8.304959 8.263453 2.451488 0.000000 6.459346 2.869500 6.793090 6.788682 5.214103 3.681727 11.529386 2.468603 7.832689 8.526442 8.474745 10.249496 9.709682 9.663579 3.933433 1.495828 0.000000 6.501237 9.035163 7.243772 6.944070 6.911401 9.249672 1.011122 10.465169 4.735853 3.979003 4.459897 2.041643 2.603630 3.293673 8.236279 10.527030 11.868313 0.000000 6.501070 9.006659 6.952927 7.247519 6.895108 9.239679 1.011137 10.451384 4.736040 4.460388 3.978699 2.041914 3.293909 2.603610 8.219402 10.505192 11.843127 1.679328 0.000000 2.896077 5.842876 4.185763 2.597228 3.533759 5.325979 4.576243 6.553935 2.151835 1.084644 3.399899 3.415511 2.149815 3.876280 4.630061 6.892083 8.298636 4.693021 5.406897 0.000000 2.896346 5.728141 2.641277 4.215319 3.451039 5.281996 4.575156 6.497735 2.153327 3.400558 1.084762 3.414996 3.876380 2.148538 4.552534 6.805958 8.205554 5.405702 4.691516 4.293800 0.000000 4.916910 7.669097 5.955416 4.965840 5.443822 7.582339 2.663562 8.805490 3.400472 2.149198 3.878160 2.161991 1.086510 3.409517 6.698053 8.986524 10.357836 2.428430 3.624125 2.476214 4.962851 0.000000 4.915724 7.579437 4.987288 5.975748 5.388406 7.549475 2.663640 8.761508 3.400506 3.878131 2.148745 2.162276 3.409415 1.086456 6.642470 8.918148 10.280786 3.623670 2.428022 4.962702 2.474269 4.309081 0.000000 6.902830 3.770414 7.112819 7.108208 5.837875 3.934293 12.271431 2.572213 8.414042 9.136472 9.093586 10.956280 10.382366 10.343955 4.503501 2.116629 1.092355 12.637086 12.616048 8.861045 8.783871 11.037266 10.972882 0.000000 6.930308 3.149019 7.457033 7.148693 5.610400 4.302836 11.761568 3.190032 8.207862 8.748507 8.933114 10.516988 9.893423 10.056726 4.404433 2.154917 1.095224 12.012661 12.107249 8.438185 8.776238 10.449498 10.722936 1.777175 0.000000 6.931007 3.148559 7.153838 7.453446 5.610233 4.302932 11.762693 3.190332 8.209080 8.990353 8.692141 10.518433 10.108623 9.843113 4.404341 2.154934 1.095227 12.138455 11.987308 8.876784 8.334276 10.808565 10.363601 1.777156 1.766360 0.000000 1.0635765 0.1723479 0.1618317 1 -1514.29135925 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.06D-14 1.23D-09 XBig12= 1.91D+02 6.38D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.06D-14 1.23D-09 XBig12= 5.44D+01 1.69D+00. 78 vectors produced by pass 2 Test12= 2.06D-14 1.23D-09 XBig12= 6.86D-01 8.62D-02. 78 vectors produced by pass 3 Test12= 2.06D-14 1.23D-09 XBig12= 3.49D-03 6.69D-03. 78 vectors produced by pass 4 Test12= 2.06D-14 1.23D-09 XBig12= 6.80D-06 3.54D-04. 68 vectors produced by pass 5 Test12= 2.06D-14 1.23D-09 XBig12= 9.16D-09 1.08D-05. 25 vectors produced by pass 6 Test12= 2.06D-14 1.23D-09 XBig12= 9.83D-12 3.48D-07. 3 vectors produced by pass 7 Test12= 2.06D-14 1.23D-09 XBig12= 1.02D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 486 with 81 vectors. Isotropic polarizability for W= 0.000000 221.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2051.400S 2019-06-12T11:48:16.000 -14.34287 -14.32547 -14.30348 -10.26897 -10.23978 -10.23727 -10.20162 -10.19849 -10.19828 -10.19082 -10.18878 -10.18863 -8.10948 -7.95518 -6.07418 -6.07394 -6.07283 -5.91880 -5.91600 -5.91179 -1.07433 -0.99948 -0.96122 -0.92191 -0.89390 -0.84571 -0.80559 -0.77049 -0.75032 -0.73917 -0.70738 -0.65620 -0.61835 -0.59442 -0.56743 -0.54003 -0.51820 -0.51126 -0.48199 -0.47626 -0.44498 -0.44255 -0.43686 -0.43275 -0.42423 -0.42015 -0.40304 -0.39575 -0.39427 -0.38261 -0.37925 -0.34562 -0.33871 -0.32348 -0.32142 -0.29758 -0.28686 -0.27655 -0.27343 -0.27283 -0.26560 -0.25664 -0.23858 -0.20880 -0.19325 -0.00752 -0.00408 0.00083 0.02067 0.05577 0.08136 0.09406 0.10730 0.11883 0.12666 0.12940 0.14333 0.15707 0.15723 0.17093 0.17416 0.17843 0.18553 0.19952 0.21243 0.21396 0.23491 0.24775 0.26686 0.31324 0.31397 0.31635 0.34095 0.34289 0.35400 0.36815 0.37022 0.37863 0.39714 0.41966 0.42162 0.44192 0.49014 0.49398 0.52180 0.53730 0.54481 0.55195 0.55218 0.55899 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2.29190 2.32628 2.33676 2.34880 2.36890 2.40644 2.41278 2.46064 2.46735 2.47794 2.48414 2.48744 2.49279 2.50830 2.51413 2.53990 2.56000 2.56344 2.59914 2.60889 2.61158 2.65505 2.66443 2.69851 2.72884 2.74795 2.76072 2.76490 2.76534 2.79314 2.85662 2.85830 2.86633 2.91573 2.94069 2.98754 2.99659 3.06121 3.07539 3.12641 3.19103 3.21371 3.25110 3.26752 3.28582 3.36064 3.42056 3.43134 3.50502 3.55474 3.74541 3.79620 3.87503 3.93390 3.96326 4.04835 4.07905 4.11262 4.13410 4.15652 4.18020 4.23604 4.26740 4.33586 4.43195 4.43648 4.53190 4.80451 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O N N N N C C C C C C C C C H H H H H H H H H 1.106935 0.122290 -0.614894 -0.613735 -0.684383 -0.391599 -0.669966 -0.316464 -0.183023 -0.103943 -0.102537 0.274701 -0.126448 -0.126275 0.278818 0.097505 -0.369597 0.284767 0.284698 0.116704 0.116366 0.103030 0.103185 0.136441 0.138728 0.138697 -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 15 16 17 S S O O N N N N C C C C C C C C C 1.106935 0.122290 -0.614894 -0.613735 -0.684383 -0.391599 -0.100501 -0.316464 -0.183023 0.012761 0.013829 0.274701 -0.023419 -0.023091 0.278818 0.097505 0.044269 -1.00000 212.686 -53.449 230.093 45.762 -54.455 222.381 253.798 -50.152 290.157 27.896 -38.791 251.539 -0.0006 0.0010 0.0031 6.2762 8.0492 13.1662 24.0046 33.2658 41.4727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1986 33.1877 41.4410 56.0988 116.4423 131.4372 152.0499 171.0232 175.0003 240.4471 273.5142 311.4368 338.7177 348.4394 353.0225 359.9598 406.9765 419.1111 483.3075 488.9878 501.4006 524.8354 553.4482 568.6915 569.8526 631.2237 635.4330 647.8503 659.3611 718.1164 740.3242 755.4775 829.0695 835.3221 842.7717 883.5966 958.5146 966.9025 995.9442 1020.8016 1051.3487 1054.7395 1084.5851 1124.1583 1127.9567 1151.6595 1188.1651 1202.4986 1204.8287 1227.9516 1327.1062 1327.6976 1371.9560 1415.0309 1469.9562 1477.3324 1480.5712 1498.1811 1541.4146 1567.5664 1622.0847 1647.7649 1663.8303 3046.0367 3104.2087 3143.4150 3185.4804 3186.4834 3214.9921 3217.1830 3573.1166 3679.4544 3.9532 8.2225 6.3495 8.0056 6.6424 2.0897 1.5844 6.4044 6.2631 6.1455 8.0669 6.4385 5.0123 3.2282 5.4908 1.2150 3.6976 3.1594 8.1780 4.5670 4.3163 2.3907 5.7649 2.8005 9.3542 12.6391 6.1219 6.9782 7.1332 4.4704 11.0599 9.9853 1.2621 2.0674 3.3623 12.9295 1.2602 1.3121 1.8640 3.6011 7.8533 1.4013 1.4452 4.7877 4.3611 1.2014 4.9338 1.2329 12.1363 7.3912 2.8660 1.5173 4.4970 1.2999 2.9493 1.0419 1.1482 11.0254 2.5486 5.6038 6.4027 2.5161 1.5486 1.0364 1.1019 1.1017 1.0895 1.0893 1.0926 1.0928 1.0481 1.0997 0.0013 0.0053 0.0064 0.0148 0.0531 0.0213 0.0216 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