Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 31 31 86 86 389 (6D, 7F) 6-31G(d,p) 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] C1[X(C12H8N4O6S)] RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Geom=AllCheckpoint Guess=Read Int=UltraFine Freq=NoRaman Test 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 0 0 0 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1333,-1.3543,-.0016;4.9443,-.1484,.0027;-2.227,-1.8481,-.0005;-8.5384,.6619,.0029;-8.0752,-1.5307,-.0034;8.2789,-1.3211,.0018;6.322,-2.4351,.0014;-1.4601,.3386,.003;-7.7195,-.309,.0004;7.0002,-1.3565,.0019;-.1432,-.045,.0026;-3.8366,-.0992,.0024;4.5339,1.191,.0034;-4.3464,1.1828,.0058;-6.3305,-.0177,.0017;-5.7663,1.2345,.0054;5.6617,2.0052,.0037;6.3291,-.1286,.0025;6.8026,1.1663,.0031;-2.4549,-.6163,.0015;3.1364,1.4849,.0037;2.148,.5502,.0031;.7546,.9035,.0035;-3.7419,2.0802,.0086;-6.3475,2.1456,.0078;5.6563,3.0832,.0042;7.8379,1.4632,.0032;2.8887,2.5425,.0045;2.3862,-.5091,.0022;-1.6937,1.3282,.0042;.4812,1.9621,.0045; 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=6,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,14=-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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 12 12 13 13 14 14 15 16 17 17 18 19 21 21 22 22 23 12 15 13 18 20 9 9 10 10 11 20 30 15 18 23 14 20 17 21 16 24 16 25 19 26 19 27 22 28 23 29 31 1.8047 1.7944 1.4009 1.385 1.2528 1.2702 1.2724 1.2791 1.2741 1.3716 1.379 1.0168 1.4192 1.3994 1.306 1.3797 1.4752 1.391 1.428 1.4208 1.082 1.3734 1.0807 1.4161 1.078 1.3787 1.077 1.3604 1.0862 1.4375 1.0858 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 12 13 11 11 20 4 4 5 6 6 7 8 1 1 14 2 2 17 12 12 16 1 1 9 14 14 15 13 13 19 2 2 10 17 17 18 3 3 8 13 13 22 21 21 23 11 11 22 1 2 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 18 20 30 30 5 15 15 7 18 18 23 14 20 20 17 21 21 16 24 24 9 16 16 15 25 25 19 26 26 10 19 19 18 27 27 8 12 12 22 28 28 23 29 29 22 31 31 87.7835 106.2123 119.9335 119.5255 120.541 123.6218 118.3006 118.0776 123.7452 117.0731 119.1817 117.1841 112.3784 115.4155 132.2061 108.7894 118.9104 132.3002 113.7739 124.3456 121.8804 120.0044 113.8957 126.0999 112.1685 124.6216 123.2099 107.8481 125.5347 126.6172 117.837 110.9084 131.2546 106.2418 127.6686 126.0896 123.3416 121.001 115.6573 124.7241 115.0621 120.2138 122.3732 120.7257 116.901 119.1988 122.0941 118.7071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 12 12 18 18 13 13 20 30 11 11 30 30 4 4 5 5 6 6 7 7 8 8 1 1 20 20 1 1 14 14 2 2 21 21 2 2 17 17 12 12 24 24 1 1 9 9 13 13 26 26 2 2 10 10 13 13 28 28 21 21 29 29 1 1 1 1 2 2 2 2 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 12 12 15 15 13 13 18 18 11 11 20 20 20 20 15 15 15 15 18 18 18 18 23 23 14 14 14 14 20 20 20 20 17 17 17 17 21 21 21 21 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 14 20 9 16 17 21 10 19 23 23 3 12 3 12 1 16 1 16 2 19 2 19 22 31 16 24 16 24 3 8 3 8 19 26 19 26 22 28 22 28 15 25 15 25 14 25 14 25 18 27 18 27 17 27 17 27 23 29 23 29 11 31 11 31 0.001 179.9969 179.9975 -0.0016 0.0004 -179.9987 179.9982 -0.0007 179.9721 -0.0172 -0.0169 179.9894 179.9723 -0.0215 179.9916 -0.0094 -0.0087 179.9902 -179.9988 -0.0003 0.0006 179.9992 179.9988 -0.0022 -0.0002 179.9952 -179.9952 0.0002 -0.0648 179.9291 179.9301 -0.076 0.0 179.9993 179.9989 -0.0018 -0.014 179.9873 179.9872 -0.0116 -0.001 179.9992 -179.9966 0.0037 0.0018 -179.9985 -179.9972 0.0025 -0.0004 179.9997 -179.9996 0.0004 0.0007 -179.9994 -179.998 0.002 179.9992 -0.0028 -0.0021 179.9959 179.9872 -0.0119 -0.0109 179.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 389 A 389 A 724 389 1747.8197521747 31 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00819 0.01437 0.01528 0.01593 0.01659 0.01670 0.01700 0.01716 0.01828 0.01892 0.01903 0.01914 0.01992 0.02035 0.02039 0.02058 0.02069 0.02121 0.02123 0.02186 0.02199 0.02202 0.02612 0.02923 0.03894 0.04642 0.11576 0.11596 0.13656 0.15031 0.15764 0.15997 0.16001 0.16006 0.16020 0.16050 0.18751 0.20181 0.21278 0.22034 0.22119 0.22353 0.22630 0.23218 0.24073 0.24315 0.24842 0.24991 0.25000 0.25002 0.25009 0.25027 0.25344 0.26085 0.28306 0.30878 0.33111 0.33796 0.34593 0.35248 0.35313 0.35772 0.35913 0.36223 0.36372 0.37239 0.38350 0.40016 0.40848 0.41601 0.41882 0.43915 0.44844 0.45072 0.45876 0.48319 0.49290 0.49818 0.49862 0.52964 0.54838 0.72938 0.73069 0.74644 0.75700 0.76250 0.83228 -2.67161757e-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 R28 R29 R30 R31 R32 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 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.28678 3.27276 2.58608 2.55993 2.31912 2.33114 2.33869 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2.55993 2.31912 2.33114 2.33869 2.34423 2.33799 2.56384 2.59798 1.92167 2.70398 2.66989 2.44552 2.61336 2.80650 2.61865 2.70721 2.67048 2.04673 2.59816 2.04371 2.66775 2.04075 2.59384 2.03824 2.56165 2.05325 2.71971 2.05260 2.07047 1.56057 1.85373 2.09529 2.08705 2.10085 2.17485 2.05857 2.04977 2.17882 2.03595 2.06842 2.03050 1.96470 2.00941 2.30908 1.91360 2.07500 2.29458 1.96883 2.17619 2.13817 2.09204 1.99337 2.19777 1.93730 2.18893 2.15695 1.86780 2.19399 2.22139 2.04914 1.95304 2.28101 1.83661 2.24297 2.20361 2.15989 2.11030 2.01300 2.17980 2.00441 2.09897 2.13525 2.10757 2.04036 2.08544 2.13104 2.06671 0.00008 3.14150 3.14155 -0.00007 0.00000 -3.14157 3.14155 -0.00000 3.14118 -0.00006 -0.00043 3.14125 3.14080 -0.00070 3.14156 -0.00001 -0.00004 3.14158 -3.14158 -0.00003 0.00001 3.14156 3.14151 -0.00008 -0.00007 3.14135 -3.14146 -0.00004 -0.00144 3.14007 3.13994 -0.00174 -0.00000 3.14159 3.14157 -0.00002 -0.00012 3.14148 3.14149 -0.00010 0.00002 3.14158 -3.14140 0.00015 0.00004 -3.14152 -3.14158 0.00005 -0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14155 0.00004 3.14155 -0.00004 -0.00005 3.14155 3.14151 -0.00008 -0.00009 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000038 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.240090e-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 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 12 12 13 13 14 14 15 16 17 17 18 19 21 21 22 22 23 12 15 13 18 20 9 9 10 10 11 20 30 15 18 23 14 20 17 21 16 24 16 25 19 26 19 27 22 28 23 29 31 1.7393 1.7319 1.3685 1.3547 1.2272 1.2336 1.2376 1.2405 1.2372 1.3567 1.3748 1.0169 1.4309 1.4128 1.2941 1.3829 1.4851 1.3857 1.4326 1.4132 1.0831 1.3749 1.0815 1.4117 1.0799 1.3726 1.0786 1.3556 1.0865 1.4392 1.0862 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 12 13 11 11 20 4 4 5 6 6 7 8 1 1 14 2 2 17 12 12 16 1 1 9 14 14 15 13 13 19 2 2 10 17 17 18 3 3 8 13 13 22 21 21 23 11 11 22 1 2 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 18 20 30 30 5 15 15 7 18 18 23 14 20 20 17 21 21 16 24 24 9 16 16 15 25 25 19 26 26 10 19 19 18 27 27 8 12 12 22 28 28 23 29 29 22 31 31 89.4143 106.2108 120.0512 119.579 120.3699 124.6097 117.9471 117.4432 124.8373 116.6513 118.5115 116.3391 112.5688 115.1307 132.3005 109.6413 118.8889 131.4698 112.8058 124.6863 122.5079 119.8651 114.2118 125.9231 110.9993 125.4164 123.5843 107.0172 125.7066 127.2762 117.4071 111.9008 130.6921 105.2298 128.5128 126.2574 123.7525 120.9113 115.3362 124.8936 114.8445 120.262 122.3408 120.7552 116.904 119.4868 122.0994 118.4139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 12 12 18 18 13 13 20 30 11 11 30 30 4 4 5 5 6 6 7 7 8 8 1 1 20 20 1 1 14 14 2 2 21 21 2 2 17 17 12 12 24 24 1 1 9 9 13 13 26 26 2 2 10 10 13 13 28 28 21 21 29 1 1 1 1 2 2 2 2 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 12 12 15 15 13 13 18 18 11 11 20 20 20 20 15 15 15 15 18 18 18 18 23 23 14 14 14 14 20 20 20 20 17 17 17 17 21 21 21 21 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 14 20 9 16 17 21 10 19 23 23 3 12 3 12 1 16 1 16 2 19 2 19 22 31 16 24 16 24 3 8 3 8 19 26 19 26 22 28 22 28 15 25 15 25 14 25 14 25 18 27 18 27 17 27 17 27 23 29 23 29 11 31 11 0.0042 179.9946 179.9978 -0.0035 0.0 -179.9991 179.9978 0.0 179.9765 -0.0032 -0.024 179.9801 179.9555 -0.0403 179.9979 -0.0006 -0.0022 179.9993 -179.9992 -0.0019 0.0008 179.9981 179.9952 -0.0047 -0.0041 179.9859 -179.9923 -0.0023 -0.083 179.9129 179.9049 -0.0991 -0.0001 179.9999 179.9989 -0.0012 -0.0068 179.9933 179.9943 -0.0056 0.0014 179.999 -179.9888 0.0087 0.0019 -179.9957 -179.9995 0.0028 0.0001 -179.9997 -179.9999 0.0004 0.0 179.9997 -179.9975 0.0023 179.9975 -0.0021 -0.0026 179.9978 179.9953 -0.0049 -0.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 10.149425 0.000000 2.947924 7.369942 0.000000 3.957280 13.506993 6.792206 0.000000 2.947171 13.092595 5.856762 2.241042 0.000000 13.412179 3.534798 10.519080 16.933780 16.355367 0.000000 11.506185 2.669682 8.569171 15.179732 14.425575 2.251700 0.000000 4.044556 6.422822 2.317342 7.085713 6.874146 9.879350 8.261645 0.000000 2.789463 12.664754 5.704046 1.270167 1.272445 16.030323 14.201565 6.292821 0.000000 12.133482 2.384617 9.240301 15.669157 15.076375 1.279146 1.274085 8.628428 14.756909 0.000000 5.158999 5.088491 2.755639 8.424934 8.069921 8.518173 6.892866 1.371631 7.580893 7.262784 0.000000 1.804661 8.780961 2.376867 4.763042 4.473816 12.176892 10.423710 2.416484 3.888578 10.909468 3.693779 0.000000 9.996628 1.400935 7.412564 13.082981 12.899448 4.509541 4.043093 6.054253 12.344826 3.545828 4.837633 8.469292 0.000000 2.656337 9.385571 3.698451 4.224222 4.611594 12.871188 11.265228 3.007273 3.688228 11.627302 4.378903 1.379662 8.880298 0.000000 1.794398 11.275481 4.493212 2.310159 2.309394 14.667359 12.881374 4.883409 1.419236 13.397735 6.187343 2.495232 10.931368 2.318963 0.000000 2.665100 10.799450 4.693528 2.830650 3.602441 14.275758 12.633034 4.398416 2.489475 13.026764 5.766838 2.345755 10.300240 1.420796 1.373430 0.000000 11.305690 2.269994 8.779549 14.263539 14.184682 4.232458 4.489135 7.314211 13.579857 3.618367 6.156339 9.728629 1.391015 10.041895 12.161620 11.453975 0.000000 11.527704 1.384962 8.727169 14.888482 14.472323 2.285573 2.306557 7.803146 14.049714 1.399381 6.472799 10.165685 2.228039 10.755743 12.660028 12.171919 2.235684 0.000000 12.199106 2.276369 9.519468 15.349280 15.120226 2.892503 3.633318 8.304007 14.596809 2.530527 7.050600 10.714147 2.268851 11.149022 13.186311 12.569049 1.416086 1.378715 0.000000 2.778164 7.413976 1.252794 6.216285 5.694131 10.756925 8.963461 1.378964 5.273492 9.484084 2.381290 1.475206 7.218716 2.610423 3.921475 3.793454 8.529509 8.797548 9.427581 0.000000 8.743528 2.436419 6.314728 11.703806 11.610079 5.858209 5.051229 4.737282 11.003131 4.796107 3.618923 7.150668 1.428013 7.488947 9.585400 8.906225 2.578348 3.577208 3.679982 5.973140 0.000000 7.526203 2.882245 4.989239 10.686957 10.432772 6.410130 5.131768 3.614239 9.904785 5.213428 2.367210 6.019665 2.470465 6.525128 8.497432 7.943775 3.803098 4.235849 4.695211 4.748415 1.360423 0.000000 6.305937 4.319692 4.057277 9.296150 9.159162 7.846234 6.491735 2.285581 8.560389 6.641927 1.306029 4.699385 3.790189 5.108669 7.144703 6.529279 5.029285 5.669206 6.053687 3.551174 2.451763 1.437453 0.000000 3.705623 8.967505 4.210293 5.001789 5.640548 12.492707 11.030448 2.870508 4.639968 11.278468 4.179388 2.181420 8.323404 1.081995 3.331912 2.193904 9.403947 10.310348 10.584023 2.987810 6.904042 6.085345 4.647925 0.000000 3.704567 11.522434 5.738335 2.646020 4.062056 15.031594 13.472203 5.210780 2.812023 13.799501 6.579701 3.368074 10.923164 2.220656 2.163353 1.080697 12.010066 12.878959 13.186507 4.772830 9.506915 8.643977 7.209910 2.606419 0.000000 11.666466 3.309122 9.298629 14.399739 14.485904 5.125975 5.558302 7.627286 13.799225 4.638633 6.589365 10.012098 2.200003 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0.000001323 0.001427823 0.000007336 0.000000246 0.000269322 0.000241285 -0.000000182 0.000208115 -0.000118821 -0.000000339 0.000197260 0.000085932 -0.000002911 -0.000315658 0.000998918 0.000000325 0.041610948 0.013302093 4 -1530.39133858 PT19453.400S 2021-11-12T07:05:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H 0.356433 -0.496161 -0.545300 -0.414474 -0.403711 -0.437403 -0.430539 -0.405528 0.350419 0.274404 -0.268755 -0.206324 0.353629 -0.064647 0.050192 -0.031228 -0.136505 0.554443 -0.067179 0.649065 -0.129508 -0.082700 0.141217 0.160964 0.170864 0.156637 0.166593 0.148707 0.141158 0.310368 0.134871 -0.00000 -88.94744 -19.25279 -19.19631 -19.19627 -19.18718 -19.18546 -19.14508 -14.59226 -14.58376 -14.42424 -14.39546 -10.32569 -10.30556 -10.28431 -10.28341 -10.26092 -10.24929 -10.23638 -10.23353 -10.23241 -10.22574 -10.22145 -10.22013 -8.00715 -5.97131 -5.96756 -5.96410 -1.23915 -1.23146 -1.15197 -1.07616 -1.06511 -1.05459 -1.02212 -0.92647 -0.87880 -0.85135 -0.84123 -0.82111 -0.80131 -0.77712 -0.73729 -0.70949 -0.66327 -0.63763 -0.63008 -0.61757 -0.59145 -0.58122 -0.57563 -0.56565 -0.56351 -0.55161 -0.54825 -0.54751 -0.52551 -0.51519 -0.49689 -0.48224 -0.47962 -0.47096 -0.46950 -0.46504 -0.44408 -0.43513 -0.43212 -0.42471 -0.41552 -0.40872 -0.39722 -0.38432 -0.38326 -0.33828 -0.32721 -0.32576 -0.32097 -0.32018 -0.31291 -0.31170 -0.30746 -0.30056 -0.28778 -0.28686 -0.28054 -0.27468 -0.22544 -0.11926 -0.10667 -0.06511 -0.03961 0.00785 0.01518 0.03047 0.05404 0.06348 0.07800 0.08193 0.08717 0.09335 0.10188 0.11982 0.12699 0.14191 0.15875 0.16192 0.16447 0.18351 0.19214 0.19885 0.20635 0.21188 0.22375 0.23216 0.24769 0.27244 0.27566 0.28746 0.30048 0.32296 0.33027 0.33999 0.34312 0.34802 0.35507 0.36689 0.39368 0.40602 0.41879 0.43642 0.44935 0.48205 0.49281 0.49534 0.50801 0.50844 0.51363 0.51784 0.51917 0.53812 0.54206 0.54644 0.55489 0.55787 0.57140 0.57476 0.57671 0.58390 0.59420 0.59444 0.60424 0.61315 0.61583 0.61631 0.62367 0.63674 0.64912 0.65111 0.68142 0.69269 0.69674 0.71047 0.74447 0.75441 0.75736 0.75889 0.77341 0.77793 0.78285 0.78416 0.79021 0.79353 0.79636 0.80703 0.80872 0.81529 0.82405 0.83436 0.83860 0.84000 0.85621 0.86192 0.86579 0.87510 0.90851 0.90884 0.91622 0.91910 0.92702 0.92937 0.94170 0.94801 0.96613 0.97612 0.98792 0.99020 0.99649 1.00305 1.00674 1.00878 1.02208 1.02248 1.03681 1.05720 1.06181 1.07225 1.08158 1.10472 1.13332 1.14916 1.16886 1.18852 1.20707 1.21067 1.22500 1.23148 1.24623 1.26382 1.26824 1.26871 1.27934 1.29219 1.29798 1.30689 1.31001 1.31339 1.31994 1.32159 1.34936 1.36745 1.37098 1.37265 1.38214 1.38940 1.41924 1.42735 1.44293 1.46601 1.47512 1.48738 1.52721 1.53089 1.53424 1.55765 1.56476 1.58431 1.60120 1.62136 1.65134 1.67396 1.70920 1.74699 1.75540 1.76262 1.76802 1.77448 1.77997 1.78944 1.79393 1.79474 1.80315 1.80663 1.82222 1.84111 1.84384 1.85213 1.87377 1.88153 1.88979 1.89932 1.90411 1.91892 1.93501 1.94541 1.94833 1.95132 1.96961 1.97767 1.98756 2.00909 2.02804 2.03613 2.04173 2.05140 2.05405 2.07472 2.07593 2.09965 2.10439 2.11192 2.11806 2.13251 2.15170 2.15702 2.16585 2.18056 2.20353 2.21112 2.22091 2.23068 2.27701 2.30126 2.30844 2.31827 2.34787 2.35781 2.36487 2.36934 2.37795 2.40855 2.41800 2.42811 2.44544 2.45268 2.47833 2.48888 2.50143 2.50271 2.54447 2.54865 2.55988 2.58183 2.59474 2.60581 2.61574 2.62114 2.64175 2.64763 2.65107 2.65585 2.67360 2.67763 2.68356 2.71609 2.72921 2.73131 2.75600 2.78304 2.81879 2.82440 2.84962 2.85333 2.85902 2.86998 2.87248 2.90066 2.90379 2.92432 2.94262 2.95098 2.98372 3.04407 3.04669 3.06542 3.07522 3.13239 3.14999 3.22299 3.26948 3.28360 3.33814 3.39144 3.51129 3.56404 3.59629 3.66180 3.67423 3.68306 3.70878 3.82819 3.86317 3.87223 3.92153 3.95982 4.01131 4.04768 4.06000 4.11138 4.12341 4.13273 4.18738 4.20383 4.29313 4.36921 4.39607 4.52700 4.56680 4.66027 4.67232 4.75653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H 0.366028 -0.471872 -0.532731 -0.421224 -0.409474 -0.438928 -0.434819 -0.406346 0.393756 0.326851 -0.268782 -0.218458 0.346364 -0.069583 0.037995 -0.037346 -0.142112 0.532123 -0.074982 0.650863 -0.130028 -0.088776 0.140545 0.155231 0.164745 0.152940 0.163180 0.143093 0.136151 0.306510 0.129086 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5386 -14.8259 -0.0013 15.0416 -219.8515 -131.7261 -134.1724 22.6854 0.0637 -0.0030 -57.9348 30.1906 27.7442 22.6854 0.0637 -0.0030 -274.1113 -62.1967 0.0053 4.0882 -370.6879 -0.0472 3.6926 13.9729 -0.0136 0.0001 -31689.6965 -1216.0797 -124.4820 1611.6066 2.7709 86.4696 -0.0336 -0.2470 0.0057 -4286.5411 -3825.7974 -239.7129 0.0764 0.4093 -46.3951 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1530.3913386 5.829E-9 8.211E-7 -43.4444354,22.8172721,20.6271633,16.1244191,-0.0326569,0.0065139 C01 [X(C12H8N4O6S1)] 0.9330378 5.8438084 0.0075906 -0.000000658 0.000001175 0.000000120 -0.000000956 -0.000001027 -0.000000268 -0.000000260 0.000000224 -0.000000939 0.000000428 0.000001633 -0.000000113 -0.000000407 0.000002066 -0.000000236 -0.000000588 -0.000001930 -0.000000203 -0.000000642 -0.000001399 -0.000000262 0.000000418 0.000000484 -0.000000436 -0.000000697 0.000002243 0.000000322 -0.000000488 -0.000001386 0.000000142 -0.000000432 0.000000021 -0.000000001 0.000000220 0.000000813 -0.000000642 0.000000460 -0.000001911 0.000000119 0.000000361 0.000001013 0.000000156 0.000000216 0.000001518 -0.000000304 0.000000105 0.000001735 0.000000307 0.000000269 -0.000000948 0.000000130 0.000000772 -0.000001580 0.000000081 0.000000033 -0.000001393 -0.000000157 -0.000001248 0.000001048 0.000001806 0.000000218 -0.000000538 0.000000082 -0.000000227 -0.000000400 -0.000000016 0.000000332 0.000000055 0.000000071 0.000000488 0.000000932 0.000000075 0.000000251 0.000001471 0.000000094 0.000000531 -0.000001268 0.000000140 0.000000338 -0.000001977 0.000000021 0.000000701 -0.000000620 0.000000099 -0.000000154 -0.000000489 -0.000000085 0.000000320 0.000000540 -0.000000160 0.000000295 -0.000000107 0.000000057 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0994,-1.2722,-.0015;4.9343,-.1353,.0026;-2.2543,-1.8415,-.0005;-8.4718,.6222,.0029;-7.9815,-1.5102,-.0034;8.2093,-1.2925,.0021;6.302,-2.3811,.0015;-1.4456,.3072,.0026;-7.6675,-.3131,.0004;6.9697,-1.3395,.0021;-.1479,-.0886,.0023;-3.8314,-.0817,.0024;4.5198,1.1689,.0033;-4.3185,1.2126,.0062;-6.2719,.0025,.0018;-5.7307,1.2664,.0058;5.6226,2.0081,.0038;6.2885,-.1018,.0027;6.7688,1.1841,.0034;-2.4513,-.6302,.0014;3.1148,1.4487,.0034;2.1372,.5096,.0028;.7396,.8532,.003;-3.7021,2.1032,.0092;-6.3234,2.1709,.0084;5.5931,3.0876,.0044;7.8068,1.4773,.0036;2.8596,2.5048,.0041;2.3832,-.5483,.0021;-1.6678,1.2995,.0035;.4634,1.9135,.0038; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 87 C1[X(C12H8N4O6S)] 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 0 0 0 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0994,-1.2722,-.0015;4.9343,-.1353,.0026;-2.2543,-1.8415,-.0005;-8.4718,.6222,.0029;-7.9815,-1.5102,-.0034;8.2093,-1.2925,.0021;6.302,-2.3811,.0015;-1.4456,.3072,.0026;-7.6675,-.3131,.0004;6.9697,-1.3395,.0021;-.1479,-.0886,.0023;-3.8314,-.0817,.0024;4.5198,1.1689,.0033;-4.3185,1.2126,.0062;-6.2719,.0025,.0018;-5.7307,1.2664,.0058;5.6226,2.0081,.0038;6.2885,-.1018,.0027;6.7688,1.1841,.0034;-2.4513,-.6302,.0014;3.1148,1.4487,.0034;2.1372,.5096,.0028;.7396,.8532,.003;-3.7021,2.1032,.0092;-6.3234,2.1709,.0084;5.5931,3.0876,.0044;7.8068,1.4773,.0036;2.8596,2.5048,.0041;2.3832,-.5483,.0021;-1.6678,1.2995,.0035;.4634,1.9135,.0038; 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 12 12 13 13 14 14 15 16 17 17 18 19 21 21 22 22 23 12 15 13 18 20 9 9 10 10 11 20 30 15 18 23 14 20 17 21 16 24 16 25 19 26 19 27 22 28 23 29 31 1.7393 1.7319 1.3685 1.3547 1.2272 1.2336 1.2376 1.2405 1.2372 1.3567 1.3748 1.0169 1.4309 1.4128 1.2941 1.3829 1.4851 1.3857 1.4326 1.4132 1.0831 1.3749 1.0815 1.4117 1.0799 1.3726 1.0786 1.3556 1.0865 1.4392 1.0862 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A44 A45 A46 A47 A48 12 13 11 11 20 4 4 5 6 6 7 8 1 1 14 2 2 17 12 12 16 1 1 9 14 14 15 13 13 19 2 2 10 17 17 18 3 3 8 13 13 22 21 21 23 11 11 22 1 2 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 18 20 30 30 5 15 15 7 18 18 23 14 20 20 17 21 21 16 24 24 9 16 16 15 25 25 19 26 26 10 19 19 18 27 27 8 12 12 22 28 28 23 29 29 22 31 31 89.4143 106.2108 120.0512 119.579 120.3699 124.6097 117.9471 117.4432 124.8373 116.6513 118.5115 116.3391 112.5688 115.1307 132.3005 109.6413 118.8889 131.4698 112.8058 124.6863 122.5079 119.8651 114.2118 125.9231 110.9993 125.4164 123.5843 107.0172 125.7066 127.2762 117.4071 111.9008 130.6921 105.2298 128.5128 126.2574 123.7525 120.9113 115.3362 124.8936 114.8445 120.262 122.3408 120.7552 116.904 119.4868 122.0994 118.4139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 12 12 18 18 13 13 20 30 11 11 30 30 4 4 5 5 6 6 7 7 8 8 1 1 20 20 1 1 14 14 2 2 21 21 2 2 17 17 12 12 24 24 1 1 9 9 13 13 26 26 2 2 10 10 13 13 28 28 21 21 29 29 1 1 1 1 2 2 2 2 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 12 12 15 15 13 13 18 18 11 11 20 20 20 20 15 15 15 15 18 18 18 18 23 23 14 14 14 14 20 20 20 20 17 17 17 17 21 21 21 21 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 14 20 9 16 17 21 10 19 23 23 3 12 3 12 1 16 1 16 2 19 2 19 22 31 16 24 16 24 3 8 3 8 19 26 19 26 22 28 22 28 15 25 15 25 14 25 14 25 18 27 18 27 17 27 17 27 23 29 23 29 11 31 11 31 0.0042 179.9946 179.9978 -0.0035 0.0 -179.9991 179.9978 0.0 179.9765 -0.0032 -0.024 179.9801 179.9555 -0.0403 179.9979 -0.0006 -0.0022 179.9993 -179.9992 -0.0019 0.0008 179.9981 179.9952 -0.0047 -0.0041 179.9859 -179.9923 -0.0023 -0.083 179.9129 179.9049 -0.0991 -0.0001 179.9999 179.9989 -0.0012 -0.0068 179.9933 179.9943 -0.0056 0.0014 179.999 -179.9888 0.0087 0.0019 -179.9957 -179.9995 0.0028 0.0001 -179.9997 -179.9999 0.0004 0.0 179.9997 -179.9975 0.0023 179.9975 -0.0021 -0.0026 179.9978 179.9953 -0.0049 -0.0051 179.9948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00010 0.00626 0.00639 0.00677 0.00690 0.00943 0.01065 0.01259 0.01278 0.01313 0.01427 0.01498 0.01598 0.01669 0.02140 0.02201 0.02236 0.02549 0.02562 0.03583 0.03737 0.04074 0.04257 0.04691 0.04781 0.05035 0.09309 0.09889 0.10354 0.10506 0.11162 0.11432 0.11609 0.11665 0.12731 0.13011 0.14489 0.15407 0.15460 0.16679 0.17887 0.18082 0.18296 0.19610 0.20588 0.20839 0.21239 0.21854 0.23051 0.23717 0.23967 0.25125 0.25555 0.25929 0.26975 0.27946 0.28034 0.32237 0.33714 0.34267 0.35134 0.35879 0.36156 0.36350 0.36963 0.37494 0.37954 0.38287 0.39344 0.39918 0.41255 0.41291 0.43545 0.43638 0.44414 0.45114 0.45314 0.48372 0.48998 0.51923 0.57700 0.58047 0.58876 0.69248 0.73168 0.75193 0.80796 Angle between quadratic step and forces= 81.22 degrees. 1 2 3 0.00137232 0.00000103 0.00000000 0.00000070 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 R28 R29 R30 R31 R32 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 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.28678 3.27276 2.58608 2.55993 2.31912 2.33114 2.33869 2.34423 2.33799 2.56384 2.59798 1.92167 2.70398 2.66990 2.44552 2.61336 2.80650 2.61865 2.70721 2.67048 2.04673 2.59816 2.04371 2.66776 2.04075 2.59384 2.03824 2.56165 2.05325 2.71971 2.05260 2.07047 1.56057 1.85373 2.09529 2.08705 2.10085 2.17485 2.05857 2.04977 2.17882 2.03595 2.06842 2.03050 1.96470 2.00941 2.30908 1.91360 2.07500 2.29458 1.96883 2.17619 2.13817 2.09204 1.99337 2.19777 1.93730 2.18893 2.15695 1.86780 2.19399 2.22139 2.04914 1.95304 2.28101 1.83661 2.24297 2.20361 2.15989 2.11030 2.01300 2.17980 2.00441 2.09897 2.13525 2.10758 2.04036 2.08544 2.13104 2.06671 0.00007 3.14150 3.14155 -0.00006 0.00000 -3.14158 3.14155 0.00000 3.14118 -0.00006 -0.00042 3.14125 3.14082 -0.00070 3.14156 -0.00001 -0.00004 3.14158 -3.14158 -0.00003 0.00001 3.14156 3.14151 -0.00008 -0.00007 3.14135 -3.14146 -0.00004 -0.00145 3.14007 3.13993 -0.00173 -0.00000 3.14159 3.14157 -0.00002 -0.00012 3.14148 3.14149 -0.00010 0.00002 3.14157 -3.14140 0.00015 0.00003 -3.14152 -3.14158 0.00005 0.00000 -3.14159 -3.14159 0.00001 -0.00000 3.14159 -3.14155 0.00004 3.14155 -0.00004 -0.00004 3.14155 3.14151 -0.00008 -0.00009 3.14150 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00008 -0.00004 -0.00007 0.00000 0.00001 -0.00004 -0.00000 -0.00043 -0.00005 -0.00041 -0.00031 -0.00080 -0.00070 -0.00004 -0.00001 -0.00005 -0.00002 0.00001 -0.00004 0.00001 -0.00004 -0.00007 -0.00008 -0.00007 -0.00024 0.00012 -0.00004 -0.00138 -0.00148 -0.00158 -0.00168 -0.00000 -0.00000 -0.00001 -0.00002 -0.00012 -0.00012 -0.00011 -0.00010 0.00002 -0.00001 0.00018 0.00015 0.00004 0.00007 0.00001 0.00005 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00005 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00010 -0.00009 -0.00009 -0.00009 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00008 -0.00004 -0.00007 0.00000 0.00001 -0.00004 -0.00000 -0.00043 -0.00005 -0.00041 -0.00031 -0.00080 -0.00070 -0.00004 -0.00001 -0.00005 -0.00002 0.00001 -0.00004 0.00001 -0.00004 -0.00007 -0.00008 -0.00007 -0.00024 0.00012 -0.00004 -0.00138 -0.00148 -0.00158 -0.00168 -0.00000 -0.00000 -0.00001 -0.00002 -0.00012 -0.00012 -0.00011 -0.00010 0.00002 -0.00001 0.00018 0.00015 0.00004 0.00007 0.00001 0.00005 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00005 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00010 -0.00009 -0.00009 -0.00009 3.28678 3.27276 2.58608 2.55993 2.31912 2.33114 2.33869 2.34423 2.33799 2.56384 2.59798 1.92167 2.70399 2.66989 2.44552 2.61336 2.80650 2.61865 2.70721 2.67048 2.04673 2.59816 2.04371 2.66776 2.04075 2.59384 2.03824 2.56165 2.05325 2.71971 2.05260 2.07047 1.56057 1.85373 2.09528 2.08704 2.10086 2.17485 2.05856 2.04977 2.17882 2.03595 2.06841 2.03050 1.96470 2.00940 2.30908 1.91360 2.07500 2.29458 1.96883 2.17619 2.13816 2.09204 1.99337 2.19777 1.93730 2.18893 2.15695 1.86780 2.19399 2.22139 2.04914 1.95304 2.28101 1.83661 2.24297 2.20361 2.15988 2.11030 2.01300 2.17980 2.00441 2.09897 2.13525 2.10757 2.04036 2.08544 2.13104 2.06671 0.00015 3.14142 3.14151 -0.00013 0.00000 -3.14156 3.14151 -0.00000 3.14075 -0.00010 -0.00083 3.14093 3.14001 -0.00141 3.14152 -0.00002 -0.00008 3.14156 -3.14157 -0.00007 0.00003 3.14152 3.14143 -0.00016 -0.00014 3.14111 -3.14133 -0.00008 -0.00283 3.13859 3.13835 -0.00341 -0.00000 3.14159 3.14156 -0.00004 -0.00024 3.14136 3.14138 -0.00020 0.00005 3.14156 -3.14121 0.00030 0.00007 -3.14145 -3.14157 0.00010 -0.00000 -3.14158 -3.14159 0.00002 0.00000 3.14158 -3.14150 0.00008 3.14152 -0.00007 -0.00008 3.14151 3.14141 -0.00018 -0.00018 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.007734 0.001372 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.772059e-09 6-31G(d,p) (6D, 7F) 389 A 389 A 389 724 389 86 86 1765.8158477140 31 31 31 1.00e+00 60 F 0.000000 10.097912 0.000000 2.901518 7.388320 0.000000 3.868003 13.427439 6.687810 0.000000 2.891947 12.988818 5.736816 2.188056 0.000000 13.308770 3.473479 10.478041 16.790630 16.192352 0.000000 11.455212 2.629506 8.573299 15.075935 14.310069 2.196140 0.000000 3.980518 6.395249 2.295856 7.033190 6.783891 9.786593 8.200768 0.000000 2.741314 12.603049 5.624823 1.233588 1.237582 15.907016 14.121730 6.252717 0.000000 12.069324 2.364999 9.237678 15.565600 14.952244 1.240511 1.237211 8.574956 14.673165 0.000000 5.090998 5.082421 2.740388 8.354143 7.961588 8.443522 6.845213 1.356726 7.522940 7.226730 0.000000 1.739287 8.765860 2.363111 4.693443 4.389124 12.101468 10.391009 2.417258 3.843074 10.874121 3.683497 0.000000 9.924171 1.368495 7.412968 13.003104 12.785252 4.435206 3.972265 6.027396 12.277130 3.506342 4.834183 8.444370 0.000000 2.604591 9.350496 3.686302 4.194972 4.564141 12.775888 11.212070 3.012210 3.680141 11.573174 4.368895 1.382930 8.838494 0.000000 1.731869 11.206998 4.420532 2.285530 2.282827 14.538983 12.797783 4.835837 1.430887 13.309413 6.124622 2.441906 10.854559 2.297791 0.000000 2.615863 10.756681 4.663071 2.815760 3.574341 14.172925 12.573354 4.391088 2.499237 12.964987 5.744837 2.329057 10.250981 1.413156 1.374887 0.000000 11.212566 2.251195 8.767283 14.162325 14.051732 4.193475 4.441480 7.269999 13.491283 3.608539 6.139611 9.682212 1.385730 9.972912 12.062356 11.377469 0.000000 11.447936 1.354655 8.718196 14.778039 14.339420 2.259943 2.279382 7.744967 13.957634 1.412848 6.436460 10.119956 2.177831 10.688199 12.560824 12.096824 2.212468 0.000000 12.119760 2.259699 9.516902 15.250955 14.994435 2.865024 3.595600 8.261141 14.513771 2.531592 7.032859 10.675546 2.249048 11.087420 13.094119 12.499787 1.411715 1.372600 0.000000 2.724837 7.402137 1.227226 6.149375 5.599847 10.681169 8.926668 1.374792 5.225850 9.447666 2.366191 1.485137 7.199550 2.623484 3.872614 3.788338 8.494005 8.755774 9.396925 0.000000 8.653135 2.412339 6.297066 11.616025 11.484098 5.785158 4.982491 4.701143 10.925316 4.757562 3.606746 7.112812 1.432593 7.437116 9.497436 8.847379 2.569407 3.532175 3.663584 5.941657 0.000000 7.452740 2.870485 4.981291 10.609553 10.318368 6.333925 5.069706 3.588539 9.839156 5.174243 2.362113 5.997817 2.472187 6.493897 8.424331 7.904177 3.793866 4.196120 4.680492 4.727931 1.355566 0.000000 6.213820 4.309593 4.028069 9.214264 9.035732 7.771815 6.434373 2.252429 8.487631 6.604746 1.294113 4.665642 3.793397 5.070898 7.062890 6.483457 5.017694 5.630508 6.038304 3.518863 2.448715 1.439208 0.000000 3.653131 8.921813 4.202018 4.994246 5.600886 12.386040 10.963189 2.883997 4.643561 11.213431 4.175689 2.188683 8.274895 1.083081 3.319090 2.194350 9.325221 10.231098 10.511247 3.006011 6.848319 6.052871 4.614270 0.000000 3.654222 11.491512 5.714695 2.648388 4.037379 14.939765 13.420965 5.221731 2.824412 13.748863 6.575897 3.359247 10.889463 2.222155 2.169088 1.081485 11.947122 12.815093 13.129405 4.779127 9.465844 8.622180 7.184895 2.622153 0.000000 11.547216 3.289558 9.267079 14.279328 14.332195 5.101962 5.514477 7.568017 13.689753 4.636257 6.561082 9.943150 2.198469 10.087459 12.259522 11.469322 1.079919 3.264316 2.237378 8.861983 2.971216 4.311553 5.343135 9.347255 11.951750 0.000000 13.195839 3.294196 10.594368 16.301014 16.068522 2.798872 4.141449 9.326135 15.577545 2.938580 8.107377 11.742164 3.301398 12.128242 14.155704 13.539128 2.247797 2.190557 1.078592 10.472342 4.692073 5.751600 7.094703 11.525962 14.147248 2.737447 0.000000 8.809758 3.357731 6.711404 11.486704 11.560768 6.560410 5.976793 4.833708 10.897758 5.627788 3.971265 7.173546 2.130933 7.293548 9.468133 8.679107 2.807261 4.307161 4.126302 6.167174 1.086533 2.121939 2.687403 6.574048 9.189110 2.794943 5.052771 0.000000 7.517564 2.584295 4.814461 10.917912 10.409306 5.873453 4.326183 3.923264 10.053471 4.654248 2.572547 6.232118 2.741201 6.929250 8.672587 8.314351 4.126607 3.930763 4.715384 4.835192 2.126795 1.086191 2.160063 6.637931 9.121408 4.850117 5.789511 3.090082 0.000000 4.288327 6.756190 3.195352 6.837607 6.910737 10.211568 8.778633 1.016904 6.212674 9.031678 2.058364 2.566906 6.189004 2.652186 4.783287 4.063027 7.324728 8.078773 8.437414 2.082734 4.784934 3.886101 2.448406 2.187348 4.736492 7.477837 9.476261 4.685092 4.452550 0.000000 6.410423 4.917963 4.635329 9.027992 9.112579 8.383191 7.247948 2.494930 8.430279 7.274234 2.093339 4.735628 4.124203 4.833043 7.001128 6.227794 5.160052 6.163878 6.347487 3.868579 2.691856 2.184586 1.095645 4.169870 6.791710 5.262371 7.356349 2.468094 3.121907 2.217867 0.000000 C12H8N4O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.852,1.1267,-.0014;-5.1939,.1028,.0001;2.0135,1.728,.0001;8.2028,-.8056,.0008;7.7366,1.3322,-.0026;-8.4557,1.2968,.0008;-6.5362,2.3638,.0019;1.1807,-.4115,.0002;7.4091,.1388,-.0005;-7.2156,1.3299,.0009;-.1125,-.0011,.0002;3.5707,-.0495,.0008;-4.7941,-1.2061,-.001;4.0432,-1.3492,.0028;6.01,-.1611,.0004;5.4547,-1.4188,.0026;-5.9062,-2.0328,-.0018;-6.5484,.0845,-.0001;-7.0431,-1.1959,-.0012;2.1968,.5145,.0004;-3.3923,-1.5016,-.0011;-2.4042,-.5736,-.0003;-1.0106,-.9329,-.0004;3.4168,-2.2328,.0046;6.0372,-2.33,.0039;-5.8889,-3.1125,-.0027;-8.0843,-1.4774,-.0015;-3.149,-2.5605,-.0018;-2.6383,.4871,.0004;1.3917,-1.4063,-.0003;-.7463,-1.9962,-.001; 1.0509453 0.0504512 0.0481402 1 -1530.39133858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.71D-14 1.04D-09 XBig12= 1.30D+03 2.72D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.71D-14 1.04D-09 XBig12= 2.20D+02 4.33D+00. 93 vectors produced by pass 2 Test12= 2.71D-14 1.04D-09 XBig12= 2.64D+00 3.26D-01. 93 vectors produced by pass 3 Test12= 2.71D-14 1.04D-09 XBig12= 2.38D-02 1.29D-02. 93 vectors produced by pass 4 Test12= 2.71D-14 1.04D-09 XBig12= 8.70D-05 9.25D-04. 89 vectors produced by pass 5 Test12= 2.71D-14 1.04D-09 XBig12= 1.14D-07 3.15D-05. 44 vectors produced by pass 6 Test12= 2.71D-14 1.04D-09 XBig12= 1.10D-10 9.03D-07. 3 vectors produced by pass 7 Test12= 2.71D-14 1.04D-09 XBig12= 8.96D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 601 with 96 vectors. Isotropic polarizability for W= 0.000000 384.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11553.500S 2021-11-12T07:08:10.000 -88.94744 -19.25279 -19.19631 -19.19626 -19.18718 -19.18546 -19.14508 -14.59226 -14.58376 -14.42424 -14.39546 -10.32569 -10.30556 -10.28431 -10.28341 -10.26092 -10.24929 -10.23638 -10.23353 -10.23241 -10.22574 -10.22145 -10.22013 -8.00715 -5.97131 -5.96756 -5.96410 -1.23915 -1.23146 -1.15197 -1.07616 -1.06511 -1.05459 -1.02212 -0.92647 -0.87880 -0.85135 -0.84123 -0.82111 -0.80131 -0.77712 -0.73729 -0.70949 -0.66327 -0.63763 -0.63008 -0.61757 -0.59145 -0.58122 -0.57563 -0.56565 -0.56351 -0.55161 -0.54825 -0.54751 -0.52551 -0.51519 -0.49689 -0.48224 -0.47962 -0.47096 -0.46950 -0.46504 -0.44408 -0.43513 -0.43212 -0.42471 -0.41552 -0.40872 -0.39722 -0.38432 -0.38326 -0.33828 -0.32721 -0.32576 -0.32097 -0.32018 -0.31291 -0.31170 -0.30746 -0.30056 -0.28778 -0.28686 -0.28054 -0.27468 -0.22544 -0.11926 -0.10667 -0.06511 -0.03961 0.00785 0.01518 0.03047 0.05404 0.06348 0.07800 0.08193 0.08717 0.09335 0.10188 0.11982 0.12699 0.14191 0.15875 0.16192 0.16447 0.18351 0.19214 0.19885 0.20635 0.21188 0.22375 0.23216 0.24769 0.27244 0.27566 0.28746 0.30048 0.32296 0.33027 0.33999 0.34312 0.34802 0.35507 0.36689 0.39368 0.40602 0.41879 0.43642 0.44935 0.48205 0.49281 0.49534 0.50801 0.50844 0.51363 0.51784 0.51917 0.53812 0.54206 0.54644 0.55489 0.55787 0.57140 0.57476 0.57671 0.58390 0.59420 0.59444 0.60424 0.61315 0.61583 0.61631 0.62367 0.63674 0.64912 0.65111 0.68142 0.69269 0.69674 0.71047 0.74447 0.75441 0.75736 0.75889 0.77341 0.77793 0.78285 0.78416 0.79021 0.79353 0.79636 0.80703 0.80872 0.81529 0.82405 0.83436 0.83860 0.84000 0.85621 0.86192 0.86579 0.87510 0.90851 0.90884 0.91622 0.91910 0.92702 0.92937 0.94170 0.94801 0.96613 0.97612 0.98792 0.99020 0.99649 1.00305 1.00674 1.00878 1.02208 1.02248 1.03681 1.05720 1.06181 1.07225 1.08158 1.10472 1.13332 1.14916 1.16886 1.18852 1.20707 1.21067 1.22500 1.23148 1.24623 1.26382 1.26824 1.26871 1.27934 1.29219 1.29798 1.30689 1.31001 1.31339 1.31994 1.32159 1.34936 1.36745 1.37098 1.37265 1.38214 1.38940 1.41924 1.42735 1.44293 1.46601 1.47512 1.48738 1.52721 1.53089 1.53424 1.55765 1.56476 1.58431 1.60120 1.62136 1.65134 1.67396 1.70920 1.74699 1.75540 1.76262 1.76802 1.77448 1.77997 1.78944 1.79393 1.79474 1.80315 1.80663 1.82222 1.84111 1.84384 1.85213 1.87377 1.88153 1.88979 1.89932 1.90411 1.91892 1.93501 1.94541 1.94833 1.95132 1.96961 1.97767 1.98756 2.00909 2.02804 2.03613 2.04173 2.05140 2.05405 2.07472 2.07593 2.09965 2.10439 2.11192 2.11806 2.13251 2.15170 2.15702 2.16585 2.18056 2.20353 2.21112 2.22091 2.23068 2.27701 2.30126 2.30844 2.31827 2.34787 2.35781 2.36487 2.36934 2.37795 2.40855 2.41800 2.42811 2.44544 2.45268 2.47833 2.48888 2.50143 2.50271 2.54447 2.54865 2.55988 2.58183 2.59474 2.60581 2.61574 2.62114 2.64175 2.64763 2.65107 2.65585 2.67360 2.67763 2.68356 2.71609 2.72921 2.73131 2.75600 2.78304 2.81879 2.82440 2.84962 2.85333 2.85902 2.86998 2.87248 2.90066 2.90379 2.92432 2.94262 2.95098 2.98372 3.04407 3.04669 3.06542 3.07522 3.13239 3.14999 3.22299 3.26948 3.28360 3.33814 3.39144 3.51129 3.56404 3.59629 3.66180 3.67423 3.68306 3.70878 3.82819 3.86317 3.87223 3.92153 3.95982 4.01131 4.04768 4.06000 4.11138 4.12341 4.13273 4.18738 4.20383 4.29313 4.36921 4.39607 4.52700 4.56680 4.66027 4.67232 4.75653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H 0.366028 -0.471872 -0.532732 -0.421227 -0.409471 -0.438927 -0.434820 -0.406346 0.393755 0.326851 -0.268782 -0.218456 0.346364 -0.069583 0.037994 -0.037346 -0.142112 0.532123 -0.074981 0.650863 -0.130028 -0.088776 0.140545 0.155231 0.164745 0.152940 0.163180 0.143093 0.136151 0.306510 0.129086 -0.00000 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 18 19 20 21 22 23 S O O O O O O N N N N C C C C C C C C C C C C 0.366028 -0.471872 -0.532732 -0.421227 -0.409471 -0.438927 -0.434820 -0.099836 0.393755 0.326851 -0.268782 -0.218456 0.346364 0.085648 0.037994 0.127399 0.010828 0.532123 0.088198 0.650863 0.013065 0.047375 0.269632 -0.00000 766.714 21.523 301.232 0.011 -0.035 85.806 799.563 35.780 439.095 0.021 -0.084 112.375 -13.9586 -4.9314 -4.5774 -0.0016 -0.0013 -0.0006 5.2314 15.0694 21.3293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.1740 14.8024 21.3096 40.1305 57.4717 71.2140 77.5731 95.6469 116.9754 129.0672 152.0040 164.5188 167.6486 207.3986 230.6606 240.8234 252.1362 276.8240 352.3224 358.6949 397.1571 421.6905 439.6027 458.7377 464.9121 484.6853 511.9552 527.6765 553.9276 565.5029 590.4487 609.7308 690.0289 693.0623 731.6163 741.4251 744.9370 755.0093 776.1353 816.1301 819.9788 821.2257 832.3814 870.9100 881.9120 923.2268 936.2833 959.3502 985.6243 997.3685 1010.4003 1043.2766 1047.0345 1076.9147 1151.4758 1161.3549 1190.8976 1226.5531 1253.7665 1256.1592 1272.5036 1281.4362 1294.5663 1324.3304 1369.4881 1376.3996 1389.2913 1394.6078 1435.2662 1477.7709 1507.5021 1566.3202 1573.1311 1578.7084 1597.2220 1606.3203 1653.0487 1682.7081 1732.3287 3079.8479 3193.3713 3204.9077 3234.9373 3266.8252 3281.3879 3302.4234 3528.9319 6.5135 11.7467 10.5837 7.7326 10.6019 9.5235 10.3615 8.9313 7.7892 10.4445 3.2174 9.9524 5.6191 8.4773 3.9622 8.4727 6.8672 9.8972 2.7197 9.5834 4.5549 9.6186 7.6282 6.9496 11.7001 8.4046 1.5033 6.9823 7.0047 2.5314 5.0128 4.3911 4.6748 10.5939 4.9305 8.9560 6.9900 5.7718 5.9902 11.3894 1.2834 11.2019 1.5194 8.0276 1.7744 1.3895 1.4414 1.5537 8.8631 4.9894 1.1145 2.9606 1.2442 2.0390 4.8073 4.1635 1.9751 2.1568 2.9194 2.2012 2.4934 2.1919 2.5583 1.5506 3.9980 2.1820 5.9392 6.1217 3.6210 6.2422 8.8313 3.1342 8.1104 2.9469 8.8012 6.6143 5.8630 5.1491 10.7815 1.0895 1.0927 1.0885 1.0934 1.0969 1.0960 1.1014 1.0778 0.0001 0.0015 0.0028 0.0073 0.0206 0.0285 0.0367 0.0481 0.0628 0.1025 0.0438 0.1587 0.0931 0.2148 0.1242 0.2895 0.2572 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