Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 22-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 51 51 197 (5D, 7F) def2SVP 48 48 C1[X(C3H7N3O3S2)] C1[X(C3H7N3O3S2)] RB3LYP def2SVP FOpt # opt freq b3lyp def2svp em=gd3bj 190.18040000000002 0 1 AuxInfo=1/0/N:1;6;15;3;4;11;5;13;14;2;12;7;8;9;10;16;17;18/rA:18nC0S0N0N0O0C0H0H0H0H0N0S0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7312,.4562,-.4951;.5364,-.1642,-.0612;-.5847,.7547,-.9998;-.5295,-.8699,.9358;-1.8159,-.3386,.5578;1.4933,1.2027,.6832;2.2071,.7515,1.3851;2.0072,1.7438,-.1235;.7857,1.8592,1.204;-2.6929,.8166,-.8759;1.4931,-1.176,-.7007;2.466,-1.9127,.4972;3.6128,-2.4565,-.0838;2.5868,-1.0692,1.6028;1.2828,-3.1989,.8353;.2948,-2.7885,.8169;1.3652,-3.9638,.0916;1.4772,-3.6175,1.8006; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/SIA_ExoCycHet/Nosyl/SIA_Ex_Nosyl.log mem=110GB chk=SIA_Ex_Nosyl.chk # opt freq b3lyp def2svp em=gd3bj 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 2 4 6 6 6 11 12 12 12 15 15 15 3 5 10 3 4 6 11 5 7 8 9 12 13 14 15 16 17 18 1.2877 1.3219 1.0954 1.7269 1.6212 1.8271 1.5323 1.4421 1.0981 1.0989 1.0967 1.71 1.3959 1.3959 1.78 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 5 3 3 3 4 4 6 1 2 1 2 2 2 7 7 8 2 11 11 11 13 13 14 12 12 12 16 16 17 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 11 12 12 12 12 12 12 15 15 15 15 15 15 5 10 10 4 6 11 6 11 11 2 5 4 7 8 9 8 9 9 12 13 14 15 14 15 15 16 17 18 17 18 18 120.5718 124.6891 114.7391 97.9897 99.4027 121.995 114.8018 112.3157 109.699 103.9814 105.3631 111.9071 107.0623 108.3151 107.6636 111.5637 111.2087 110.831 110.3261 110.1037 110.1041 93.7959 119.5981 110.1037 110.1041 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 10 3 10 4 6 11 3 6 11 3 3 3 4 4 4 11 11 11 3 4 6 2 2 2 2 11 11 11 13 13 13 14 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 11 11 11 12 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 208 A 197 A 348 208 967.9600888748 18 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00402 0.00625 0.00779 0.01819 0.02672 0.04254 0.05970 0.06183 0.06325 0.06416 0.07372 0.09111 0.10184 0.10473 0.10991 0.14664 0.15752 0.15874 0.15972 0.15998 0.16077 0.16176 0.16430 0.19937 0.20902 0.22639 0.23366 0.24120 0.27250 0.27416 0.29422 0.32127 0.33828 0.33933 0.34058 0.34198 0.37217 0.37255 0.37602 0.39145 0.42709 0.44458 0.57733 0.67311 0.76476 0.90842 1.23873 -3.79066170e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.45112 2.48119 2.06737 3.17302 3.10329 3.39179 2.95583 2.74272 2.07704 2.07439 2.06943 3.17593 2.74956 2.78809 3.39013 2.07528 2.07247 2.07555 2.10893 2.15442 2.01982 1.72352 1.90072 1.84960 1.87246 2.17275 1.92234 1.80764 1.79415 1.94342 1.83443 1.85081 1.88482 1.92499 1.98368 1.97415 2.09516 1.87071 1.92157 1.77800 2.09424 1.90310 1.87040 1.88441 1.88547 1.86058 1.94728 1.94377 1.93842 0.09281 -3.04185 0.10800 -3.04001 -0.22079 -2.17108 2.04449 0.26825 2.24096 -1.76212 -3.12514 -1.08597 1.03496 1.30871 -2.93532 -0.81438 -1.10381 0.93535 3.05629 -3.09386 -1.12390 1.13610 -0.25033 -2.80347 -0.49806 1.48215 -1.03585 1.07249 -3.12614 -3.00936 -0.90102 1.18354 0.98214 3.09048 -1.10815 0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00006 0.00002 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 0.00001 -0.00001 0.00001 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 -0.00001 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 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 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 0.00002 -0.00004 0.00000 -0.00003 0.00006 0.00001 0.00000 0.00004 -0.00000 0.00000 0.00001 0.00009 -0.00003 -0.00003 -0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00007 -0.00006 0.00002 0.00014 -0.00002 -0.00004 0.00011 0.00012 -0.00003 -0.00000 -0.00002 0.00007 0.00004 -0.00004 -0.00005 -0.00015 -0.00006 -0.00005 -0.00000 0.00003 0.00002 0.00006 0.00004 -0.00002 -0.00006 0.00000 0.00005 -0.00001 -0.00005 -0.00017 -0.00021 -0.00011 0.00026 0.00015 0.00021 -0.00035 -0.00040 -0.00031 -0.00003 0.00001 -0.00002 0.00001 0.00005 0.00002 -0.00006 -0.00002 -0.00005 0.00048 0.00039 0.00056 0.00036 -0.00020 -0.00024 -0.00020 -0.00019 -0.00018 -0.00024 -0.00013 -0.00012 -0.00018 -0.00023 -0.00022 -0.00027 -0.00001 -0.00002 0.00000 -0.00004 0.00011 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00006 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00003 0.00009 -0.00002 0.00003 -0.00009 0.00007 -0.00006 -0.00005 -0.00016 0.00009 -0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00007 0.00013 0.00016 -0.00003 -0.00002 0.00004 0.00011 0.00008 0.00007 -0.00006 -0.00002 -0.00001 0.00002 -0.00007 -0.00006 -0.00003 -0.00003 -0.00002 0.00000 -0.00000 0.00018 0.00003 -0.00013 0.00016 0.00022 0.00021 -0.00017 -0.00016 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 0.00001 -0.00006 0.00000 -0.00007 0.00017 -0.00000 0.00002 0.00004 -0.00000 0.00001 0.00000 0.00011 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00004 0.00004 0.00002 -0.00007 0.00005 0.00005 0.00005 -0.00010 0.00006 -0.00004 0.00006 -0.00001 -0.00000 0.00003 0.00005 -0.00005 -0.00002 -0.00020 -0.00004 -0.00005 -0.00000 0.00007 -0.00003 0.00004 0.00001 -0.00004 -0.00006 0.00003 0.00006 -0.00001 -0.00013 -0.00004 -0.00006 -0.00014 0.00024 0.00020 0.00032 -0.00027 -0.00033 -0.00037 -0.00005 -0.00000 -0.00001 -0.00006 -0.00001 -0.00002 -0.00009 -0.00004 -0.00004 0.00048 0.00057 0.00059 0.00023 -0.00004 -0.00002 0.00001 -0.00036 -0.00034 -0.00041 -0.00030 -0.00029 -0.00035 -0.00040 -0.00038 -0.00045 2.45113 2.48113 2.06737 3.17295 3.10346 3.39179 2.95586 2.74276 2.07704 2.07440 2.06943 3.17604 2.74958 2.78810 3.39013 2.07529 2.07249 2.07556 2.10893 2.15438 2.01986 1.72353 1.90065 1.84965 1.87251 2.17280 1.92225 1.80770 1.79411 1.94348 1.83442 1.85081 1.88485 1.92504 1.98363 1.97413 2.09496 1.87066 1.92152 1.77800 2.09431 1.90307 1.87044 1.88442 1.88543 1.86052 1.94731 1.94383 1.93841 0.09269 -3.04188 0.10795 -3.04015 -0.22056 -2.17089 2.04481 0.26798 2.24063 -1.76249 -3.12519 -1.08598 1.03495 1.30864 -2.93533 -0.81440 -1.10390 0.93531 3.05624 -3.09338 -1.12333 1.13669 -0.25010 -2.80350 -0.49808 1.48216 -1.03621 1.07214 -3.12655 -3.00966 -0.90130 1.18319 0.98174 3.09010 -1.10859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.001287 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.753384e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 2 4 6 6 6 11 12 12 12 15 15 15 3 5 10 3 4 6 11 5 7 8 9 12 13 14 15 16 17 18 1.2971 1.313 1.094 1.6791 1.6422 1.7949 1.5642 1.4514 1.0991 1.0977 1.0951 1.6806 1.455 1.4754 1.794 1.0982 1.0967 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 5 3 3 3 4 4 6 1 2 1 2 2 2 7 7 8 2 11 11 11 13 13 14 12 12 12 16 16 17 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 11 12 12 12 12 12 12 15 15 15 15 15 15 5 10 10 4 6 11 6 11 11 2 5 4 7 8 9 8 9 9 12 13 14 15 14 15 15 16 17 18 17 18 18 120.8328 123.439 115.7271 98.7503 108.9032 105.9743 107.2839 124.4893 110.1421 103.5701 102.7971 111.3495 105.1052 106.0439 107.9922 110.2939 113.6563 113.1104 120.0439 107.1837 110.0978 101.8719 119.9912 109.0395 107.1661 107.9687 108.0295 106.6033 111.5712 111.3698 111.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 3 10 4 6 11 3 6 11 3 3 3 4 4 4 11 11 11 3 4 6 2 2 2 2 11 11 11 13 13 13 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 11 11 11 12 12 12 12 12 12 12 12 3 3 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 5 12 12 12 15 15 15 15 15 15 15 15 2 2 4 4 1 1 1 5 5 5 7 8 9 7 8 9 7 8 9 12 12 12 1 13 14 15 16 17 18 16 17 18 16 17 5.3177 -174.285 6.1881 -174.1799 -12.6505 -124.3938 117.1409 15.3698 128.3977 -100.9621 -179.0572 -62.2218 59.2989 74.9834 -168.1812 -46.6605 -63.2435 53.5918 175.1125 -177.2652 -64.3949 65.0939 -14.3426 -160.6269 -28.5367 84.9209 -59.3499 61.4491 -179.1147 -172.4234 -51.6244 67.8118 56.2727 177.0717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.18040000000002 AuxInfo=1/0/N:1;6;15;3;4;11;5;13;14;2;12;7;8;9;10;16;17;18/rA:18nC0S0N0N0O0C0H0H0H0H0N0S0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7312,.4562,-.4951;.5364,-.1642,-.0612;-.5847,.7547,-.9998;-.5296,-.8699,.9358;-1.8159,-.3386,.5578;1.4933,1.2027,.6832;2.2071,.7515,1.3851;2.0072,1.7438,-.1235;.7857,1.8592,1.204;-2.6929,.8166,-.8759;1.4931,-1.176,-.7007;2.466,-1.9127,.4972;3.6129,-2.4565,-.0838;2.5868,-1.0692,1.6028;1.2828,-3.1989,.8353;.2948,-2.7885,.8169;1.3652,-3.9638,.0916;1.4772,-3.6175,1.8006; 0.000000 2.390594 0.000000 1.287715 1.726899 0.000000 2.291192 1.621171 2.527574 0.000000 1.321866 2.438593 2.266509 1.442129 0.000000 3.513204 1.827053 2.711315 2.907111 3.652646 0.000000 4.374002 2.391923 3.671763 3.212432 4.249317 1.098105 0.000000 3.971364 2.409901 2.909389 3.793234 4.406436 1.098924 1.816728 0.000000 3.345166 2.399374 2.820453 3.041346 3.466448 1.096746 1.811095 1.807674 0.000000 1.095427 3.471935 2.112765 3.287345 2.039420 4.483761 5.396884 4.849475 4.184986 0.000000 3.619693 1.532332 2.852079 2.619688 3.637887 2.752011 2.928398 3.020417 3.652519 4.639415 0.000000 4.920596 2.663179 4.320043 3.202044 4.562427 3.269100 2.820211 3.737124 4.189339 5.995756 1.710000 0.000000 6.100118 3.836654 5.363804 4.551535 5.862442 4.297797 3.798053 4.496925 5.317582 7.148695 2.552173 1.395909 0.000000 5.037145 2.791443 4.489846 3.193187 4.583615 2.683890 1.872564 3.350970 3.461012 6.129936 2.552182 1.395913 2.412878 0.000000 4.920715 3.251215 4.741941 2.952807 4.226118 4.409290 4.094145 5.086695 5.095832 5.904162 2.548631 1.780000 2.612481 2.612490 0.000000 4.043956 2.777839 4.077730 2.091594 3.244075 4.169411 4.063358 4.935418 4.689551 4.978849 2.517718 2.362844 3.454105 2.971006 1.070000 0.000000 5.428442 3.891989 5.220882 3.724922 4.845471 5.201885 4.961430 5.747657 5.956575 6.344854 2.901032 2.362844 2.711965 3.486359 1.070000 1.747303 0.000000 5.670868 4.034496 5.586596 3.510634 4.810423 4.948126 4.449005 5.720769 5.552363 6.649463 3.495401 2.362844 3.075752 2.786475 1.070000 1.747303 1.747303 0.000000 C3H7N3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.18040000000002 AuxInfo=1/0/N:1;6;15;3;4;11;5;13;14;2;12;7;8;9;10;16;17;18/rA:18nC0S0N0N0O0C0H0H0H0H0N0S0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.0439,-.3764,-.38;-.7769,.3616,-.2038;-2.3389,.5602,-.9129;-1.1207,-.9052,.7476;-2.5246,-1.1656,.5446;-.6398,1.9608,.6691;.2957,1.9351,1.2436;-.6313,2.7639,-.0809;-1.5093,2.0543,1.3309;-4.0872,-.5929,-.6342;.4767,.1278,-1.0534;1.8533,-.0275,-.0509;3.0129,.2252,-.7857;1.6442,.6386,1.1578;1.6399,-1.7806,.1716;.5991,-2.0017,.2842;2.0241,-2.2979,-.6825;2.1682,-2.0959,1.0471; 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0.000000 2.350275 0.000000 1.297077 1.679092 0.000000 2.284291 1.642191 2.520931 0.000000 1.312989 2.420573 2.269821 1.451385 0.000000 3.670257 1.794856 2.827291 2.769430 3.766718 0.000000 4.470981 2.336183 3.729920 3.053398 4.315755 1.099122 0.000000 4.109444 2.348520 3.009255 3.673980 4.494331 1.097720 1.802773 0.000000 3.627811 2.373816 3.014234 2.858592 3.684630 1.095094 1.836633 1.829723 0.000000 1.094005 3.424162 2.107876 3.288546 2.041529 4.672621 5.528695 5.023142 4.532047 0.000000 3.377553 1.564159 2.590663 2.837674 3.532452 2.757097 2.956905 2.895413 3.664334 4.331194 0.000000 4.862090 2.811295 4.199706 3.656781 4.688488 3.468957 3.091102 3.691811 4.469671 5.860836 1.680631 0.000000 5.877182 3.961022 5.081891 5.012805 5.898398 4.525861 4.202134 4.439275 5.596168 6.789283 2.527139 1.455004 0.000000 5.329583 3.046648 4.664707 3.694949 5.007084 2.985385 2.194735 3.373435 3.913319 6.407325 2.589480 1.475396 2.537709 0.000000 5.049757 3.538276 4.828229 3.653446 4.527678 4.636082 4.258017 5.130590 5.443246 5.960721 2.698777 1.793977 2.653003 2.637713 0.000000 4.504134 3.191643 4.496149 2.849935 3.757482 4.344199 4.008615 5.037073 4.976580 5.422176 2.861383 2.374855 3.553885 2.835294 1.098190 0.000000 5.048369 3.904786 4.887601 4.095554 4.660534 5.253921 5.051511 5.643089 6.064583 5.829500 2.880844 2.374657 2.828492 3.551072 1.096704 1.815043 0.000000 6.111717 4.492123 5.877014 4.544019 5.514763 5.358554 4.793973 5.852510 6.179504 7.035847 3.646171 2.356000 2.928363 2.870330 1.098332 1.814217 1.809673 0.000000 C3H7N3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.18040000000002 AuxInfo=1/0/N:1;6;15;3;4;11;5;13;14;2;12;7;8;9;10;16;17;18/rA:18nC0S0N0N0O0C0H0H0H0H0N0S0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.9107,-.6287,-.6361;-.8789,.4037,-.0621;-2.1634,.3047,-1.1388;-1.5109,-.4879,1.1636;-2.623,-1.1683,.5258;-.7408,2.0944,.5246;.1221,2.0917,1.2054;-.5252,2.7061,-.361;-1.6843,2.3614,1.0121;-3.8013,-1.0221,-1.135;.3971,.0105,-.8769;1.8911,-.074,-.1119;2.9097,.0061,-1.1478;1.9281,.8568,1.0323;1.8686,-1.7375,.5594;1.0088,-1.8174,1.2379;1.7878,-2.4405,-.2785;2.8167,-1.8718,1.0972; 1.8195191 0.6062359 0.5662993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 16 7 7 8 6 1 1 1 1 7 16 8 8 6 1 1 1 -0.001873860 -0.008427834 0.007894737 -0.016850800 0.031439388 0.012798803 0.013269837 -0.007686085 -0.009026266 -0.015826068 0.007516395 0.001304314 -0.002216969 0.003331526 -0.000085585 -0.001489838 0.006735849 0.000949771 -0.003571142 0.003367135 -0.004021547 -0.001511952 -0.001869126 -0.002193011 -0.002569958 -0.000294344 -0.001541219 0.001370086 0.001531462 0.000051707 0.018992533 0.007283586 -0.015220479 -0.077386099 -0.049823379 -0.054722555 0.069695083 -0.030006651 -0.039599365 0.013247690 0.054005325 0.090761928 0.007892255 -0.006452527 0.006676885 -0.013827444 0.008686950 0.002447405 0.005400781 -0.011522800 -0.015886741 0.007255867 -0.007814872 0.019411220 0.090761928 0.025246820 9 -1303.98230854 PT3679.400S 2025-09-22T10:50:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C S N N O C H H H H N S O O C H H H 0.257913 0.565659 -0.296859 -0.256024 -0.187283 -0.018163 0.119113 0.079641 0.049375 0.081032 -0.503466 0.761920 -0.395508 -0.435218 0.021120 0.064367 0.048133 0.044250 -0.00000 -89.08122 -89.07776 -19.25711 -19.12045 -19.11613 -14.38334 -14.37869 -14.33646 -10.34132 -10.25435 -10.22327 -8.15291 -8.13959 -6.12169 -6.11915 -6.11853 -6.10879 -6.10750 -6.10614 -1.17511 -1.10579 -1.02504 -0.98671 -0.93638 -0.87139 -0.79282 -0.76197 -0.69476 -0.67405 -0.62121 -0.56349 -0.53699 -0.51937 -0.50257 -0.48857 -0.47663 -0.46935 -0.46275 -0.44449 -0.44098 -0.42487 -0.39398 -0.37386 -0.36405 -0.33746 -0.33087 -0.31025 -0.30392 -0.30076 -0.28582 -0.25630 -0.05540 -0.04514 0.00973 0.04232 0.05534 0.05933 0.06534 0.07442 0.07884 0.09072 0.09646 0.10674 0.12300 0.13194 0.14002 0.15154 0.18062 0.19202 0.26236 0.35073 0.36080 0.36983 0.38045 0.40829 0.42096 0.42813 0.43905 0.46047 0.49579 0.50614 0.54926 0.55526 0.56847 0.59480 0.60031 0.60712 0.61583 0.62104 0.62738 0.63779 0.64196 0.65105 0.66453 0.66980 0.68585 0.69789 0.71669 0.73036 0.75626 0.77422 0.78781 0.82574 0.84309 0.85916 0.87186 0.88134 0.89308 0.91450 0.94688 0.96927 0.97334 0.99366 0.99848 1.00905 1.03203 1.03930 1.04245 1.05701 1.09813 1.10451 1.13206 1.14638 1.17326 1.20657 1.22095 1.22902 1.25883 1.29457 1.34061 1.36217 1.41010 1.41876 1.48151 1.48877 1.49219 1.51167 1.54544 1.61053 1.63893 1.68884 1.69959 1.71873 1.72306 1.73034 1.80396 1.83631 1.91345 1.92508 1.94532 1.95159 1.95839 1.98796 2.01098 2.03675 2.11244 2.14857 2.15247 2.22472 2.23007 2.25686 2.29875 2.36636 2.37994 2.38570 2.38871 2.39644 2.40380 2.43968 2.57586 2.60920 2.62323 2.63774 2.63812 2.64880 2.65650 2.67140 2.69694 2.70117 2.72047 2.75298 2.79706 2.79978 2.82180 2.84403 2.86776 2.86908 2.87852 2.92653 2.95004 2.97401 3.03235 3.16016 3.31194 3.36921 3.43182 3.54101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C S N N O C H H H H N S O O C H H H 0.260426 0.560331 -0.279180 -0.264772 -0.181767 -0.001154 0.123201 0.091152 0.069762 0.080995 -0.508444 0.819911 -0.446313 -0.501215 -0.025726 0.063500 0.066543 0.072750 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6888 -0.3678 0.6265 4.7448 -77.9133 -68.9110 -86.9578 -6.1134 7.7913 2.3835 0.0141 9.0164 -9.0304 -6.1134 7.7913 2.3835 -60.5695 8.5152 3.8112 2.4524 -24.2246 0.0940 -1.4883 -2.0539 -1.0224 -16.8626 -1654.4793 -490.2763 -362.2338 24.3255 98.3115 -9.1817 7.0118 -0.2781 6.3899 -358.6997 -375.2598 -138.6727 20.0077 -1.3629 2.6037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1303.9823085 6.363E-9 1.821E-5 -3.6415355,8.7217235,-5.080188,1.9758815,6.1495558,-1.7522107 C01 [X(C3H7N3O3S2)] -1.6031266 0.9560203 0.0262311 -0.000022239 -0.000013493 0.000027144 0.000038891 0.000007145 -0.000040126 0.000011072 -0.000007168 0.000011917 -0.000040914 -0.000011806 0.000049585 0.000001601 0.000017928 -0.000029471 0.000002440 0.000001825 -0.000007104 -0.000002325 0.000002624 0.000001694 0.000000891 0.000001716 -0.000000900 0.000000332 -0.000001497 0.000001904 0.000000270 0.000001340 -0.000001866 0.000001326 0.000016959 -0.000027055 -0.000024354 -0.000004669 0.000045756 0.000034236 -0.000020092 -0.000039971 0.000001204 0.000013013 0.000012793 -0.000010140 -0.000004225 0.000001043 0.000000309 0.000002195 0.000002194 0.000000339 0.000000051 -0.000005569 0.000007061 -0.000001845 -0.000001969 190.18040000000002 AuxInfo=1/0/N:1;6;15;3;4;11;5;13;14;2;12;7;8;9;10;16;17;18/rA:18nC0S0N0N0O0C0H0H0H0H0N0S0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7034,.3513,-.7401;.452,.0128,.1337;-.4953,.6738,-1.0849;-.7365,-.3391,1.2109;-1.9392,-.2493,.4035;1.4592,1.3109,.8561;2.0614,.8105,1.6275;2.1049,1.6789,.0483;.7872,2.0791,1.253;-2.5808,.5465,-1.3637;1.3631,-1.053,-.5595;2.4153,-1.9866,.3601;3.4217,-2.5187,-.546;2.8279,-1.2452,1.5672;1.3476,-3.3236,.8991;.5173,-2.8854,1.4689;.9898,-3.8527,.0076;1.9618,-3.9814,1.5287; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 48 C1[X(C3H7N3O3S2)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.18040000000002 AuxInfo=1/0/N:1;6;15;3;4;11;5;13;14;2;12;7;8;9;10;16;17;18/rA:18nC0S0N0N0O0C0H0H0H0H0N0S0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.7034,.3513,-.7401;.452,.0128,.1337;-.4953,.6738,-1.0849;-.7365,-.3391,1.2109;-1.9392,-.2493,.4035;1.4592,1.3109,.8561;2.0614,.8105,1.6275;2.1049,1.6789,.0483;.7872,2.0791,1.253;-2.5808,.5465,-1.3637;1.3631,-1.053,-.5595;2.4153,-1.9866,.3601;3.4217,-2.5187,-.546;2.8279,-1.2452,1.5672;1.3476,-3.3236,.8991;.5173,-2.8854,1.4689;.9898,-3.8527,.0076;1.9618,-3.9814,1.5287; Title Card Required 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 1 1 1 2 2 2 2 4 6 6 6 11 12 12 12 15 15 15 3 5 10 3 4 6 11 5 7 8 9 12 13 14 15 16 17 18 1.2971 1.313 1.094 1.6791 1.6422 1.7949 1.5642 1.4514 1.0991 1.0977 1.0951 1.6806 1.455 1.4754 1.794 1.0982 1.0967 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 3 3 3 4 4 6 1 2 1 2 2 2 7 7 8 2 11 11 11 13 13 14 12 12 12 16 16 17 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 11 12 12 12 12 12 12 15 15 15 15 15 15 5 10 10 4 6 11 6 11 11 2 5 4 7 8 9 8 9 9 12 13 14 15 14 15 15 16 17 18 17 18 18 120.8328 123.439 115.7271 98.7503 108.9032 105.9743 107.2839 124.4893 110.1421 103.5701 102.7971 111.3495 105.1052 106.0439 107.9922 110.2939 113.6563 113.1104 120.0439 107.1837 110.0978 101.8719 119.9912 109.0395 107.1661 107.9687 108.0295 106.6033 111.5712 111.3698 111.0633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 10 3 10 4 6 11 3 6 11 3 3 3 4 4 4 11 11 11 3 4 6 2 2 2 2 11 11 11 13 13 13 14 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 11 11 11 12 12 12 12 12 12 12 12 12 3 3 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 5 12 12 12 15 15 15 15 15 15 15 15 15 2 2 4 4 1 1 1 5 5 5 7 8 9 7 8 9 7 8 9 12 12 12 1 13 14 15 16 17 18 16 17 18 16 17 18 5.3177 -174.285 6.1881 -174.1799 -12.6505 -124.3938 117.1409 15.3698 128.3977 -100.9621 -179.0572 -62.2218 59.2989 74.9834 -168.1812 -46.6605 -63.2435 53.5918 175.1125 -177.2652 -64.3949 65.0939 -14.3426 -160.6269 -28.5367 84.9209 -59.3499 61.4491 -179.1147 -172.4234 -51.6244 67.8118 56.2727 177.0717 -63.4921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00292 0.00600 0.00718 0.01435 0.02872 0.03821 0.04171 0.04208 0.04270 0.04532 0.05280 0.07757 0.08133 0.09288 0.10360 0.10554 0.11399 0.11481 0.11840 0.12580 0.13495 0.13895 0.14596 0.15204 0.16207 0.18527 0.19485 0.20392 0.21503 0.21739 0.23383 0.27770 0.31462 0.31881 0.34821 0.34929 0.35004 0.35103 0.35276 0.35604 0.35742 0.37358 0.42838 0.55913 0.57913 0.60853 0.64872 Angle between quadratic step and forces= 71.34 degrees. 1 2 0.00060824 0.00000018 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.45112 2.48119 2.06737 3.17302 3.10329 3.39179 2.95583 2.74272 2.07704 2.07439 2.06943 3.17593 2.74956 2.78809 3.39013 2.07528 2.07247 2.07555 2.10893 2.15442 2.01982 1.72352 1.90072 1.84960 1.87246 2.17275 1.92234 1.80764 1.79415 1.94342 1.83443 1.85081 1.88482 1.92499 1.98368 1.97415 2.09516 1.87071 1.92157 1.77800 2.09424 1.90310 1.87040 1.88441 1.88547 1.86058 1.94728 1.94377 1.93842 0.09281 -3.04185 0.10800 -3.04001 -0.22079 -2.17108 2.04449 0.26825 2.24096 -1.76212 -3.12514 -1.08597 1.03496 1.30871 -2.93532 -0.81438 -1.10381 0.93535 3.05629 -3.09386 -1.12390 1.13610 -0.25033 -2.80347 -0.49806 1.48215 -1.03585 1.07249 -3.12614 -3.00936 -0.90102 1.18354 0.98214 3.09048 -1.10815 0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00006 0.00002 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 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 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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-0.00048 -0.00044 -0.00050 -0.00042 -0.00039 -0.00045 -0.00052 -0.00048 -0.00055 0.00004 -0.00012 0.00001 -0.00012 0.00036 0.00002 0.00006 0.00007 -0.00000 0.00000 0.00000 0.00015 0.00009 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00006 -0.00002 -0.00007 0.00007 0.00001 0.00009 -0.00009 0.00009 -0.00007 0.00008 -0.00002 0.00003 0.00001 0.00007 -0.00009 0.00001 -0.00029 -0.00004 -0.00006 0.00001 0.00006 -0.00003 0.00005 -0.00001 -0.00006 -0.00005 0.00006 0.00005 -0.00000 -0.00010 -0.00008 -0.00007 -0.00009 0.00023 0.00025 0.00035 -0.00028 -0.00036 -0.00040 -0.00025 -0.00017 -0.00014 -0.00020 -0.00012 -0.00009 -0.00026 -0.00017 -0.00015 0.00074 0.00083 0.00083 0.00024 0.00003 0.00004 0.00008 -0.00048 -0.00044 -0.00050 -0.00042 -0.00039 -0.00045 -0.00052 -0.00048 -0.00055 2.45116 2.48107 2.06738 3.17290 3.10365 3.39180 2.95589 2.74279 2.07704 2.07439 2.06943 3.17608 2.74965 2.78812 3.39014 2.07528 2.07248 2.07556 2.10894 2.15435 2.01988 1.72350 1.90065 1.84967 1.87246 2.17284 1.92225 1.80773 1.79408 1.94350 1.83441 1.85084 1.88483 1.92506 1.98358 1.97415 2.09487 1.87067 1.92151 1.77801 2.09430 1.90307 1.87045 1.88440 1.88541 1.86053 1.94735 1.94382 1.93842 0.09271 -3.04193 0.10793 -3.04010 -0.22057 -2.17083 2.04485 0.26798 2.24060 -1.76252 -3.12539 -1.08614 1.03482 1.30850 -2.93543 -0.81447 -1.10407 0.93518 3.05614 -3.09312 -1.12307 1.13693 -0.25009 -2.80344 -0.49802 1.48223 -1.03633 1.07205 -3.12665 -3.00978 -0.90140 1.18309 0.98163 3.09000 -1.10869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.001849 0.000608 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.683498e-08 def2SVP (5D, 7F) 208 A 197 A 197 348 208 51 51 944.3564554244 18 18 18 1.00e+00 60 F 0.000000 2.350275 0.000000 1.297077 1.679092 0.000000 2.284291 1.642191 2.520931 0.000000 1.312989 2.420573 2.269821 1.451385 0.000000 3.670257 1.794856 2.827291 2.769430 3.766718 0.000000 4.470981 2.336183 3.729920 3.053398 4.315755 1.099122 0.000000 4.109444 2.348520 3.009255 3.673980 4.494331 1.097720 1.802773 0.000000 3.627811 2.373816 3.014234 2.858592 3.684630 1.095094 1.836633 1.829723 0.000000 1.094005 3.424162 2.107876 3.288546 2.041529 4.672621 5.528695 5.023142 4.532047 0.000000 3.377553 1.564159 2.590663 2.837674 3.532452 2.757097 2.956905 2.895413 3.664334 4.331194 0.000000 4.862090 2.811295 4.199706 3.656781 4.688488 3.468957 3.091102 3.691811 4.469671 5.860836 1.680631 0.000000 5.877182 3.961022 5.081891 5.012805 5.898398 4.525861 4.202134 4.439275 5.596168 6.789283 2.527139 1.455004 0.000000 5.329583 3.046648 4.664707 3.694949 5.007084 2.985385 2.194735 3.373435 3.913319 6.407325 2.589480 1.475396 2.537709 0.000000 5.049757 3.538276 4.828229 3.653446 4.527678 4.636082 4.258017 5.130590 5.443246 5.960721 2.698777 1.793977 2.653003 2.637713 0.000000 4.504134 3.191643 4.496149 2.849935 3.757482 4.344199 4.008615 5.037073 4.976580 5.422176 2.861383 2.374855 3.553885 2.835294 1.098190 0.000000 5.048369 3.904786 4.887601 4.095554 4.660534 5.253921 5.051511 5.643089 6.064583 5.829500 2.880844 2.374657 2.828492 3.551072 1.096704 1.815043 0.000000 6.111717 4.492123 5.877014 4.544019 5.514763 5.358554 4.793973 5.852510 6.179504 7.035847 3.646171 2.356000 2.928363 2.870330 1.098332 1.814217 1.809673 0.000000 C3H7N3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.18040000000002 AuxInfo=1/0/N:1;6;15;3;4;11;5;13;14;2;12;7;8;9;10;16;17;18/rA:18nC0S0N0N0O0C0H0H0H0H0N0S0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.9107,-.6287,-.6361;-.8789,.4037,-.0621;-2.1634,.3047,-1.1388;-1.5109,-.4879,1.1636;-2.623,-1.1683,.5258;-.7408,2.0944,.5246;.1221,2.0917,1.2054;-.5252,2.7061,-.361;-1.6843,2.3614,1.0121;-3.8013,-1.0221,-1.135;.3971,.0105,-.8769;1.8911,-.074,-.1119;2.9097,.0061,-1.1478;1.9281,.8568,1.0323;1.8686,-1.7375,.5594;1.0088,-1.8174,1.2379;1.7878,-2.4405,-.2785;2.8167,-1.8718,1.0972; 1.8195191 0.6062359 0.5662993 1 -1303.98230854 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=227438648. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.31D-14 1.75D-09 XBig12= 1.02D+02 3.30D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.31D-14 1.75D-09 XBig12= 3.80D+01 9.39D-01. 54 vectors produced by pass 2 Test12= 1.31D-14 1.75D-09 XBig12= 2.54D-01 6.09D-02. 54 vectors produced by pass 3 Test12= 1.31D-14 1.75D-09 XBig12= 9.70D-04 3.94D-03. 54 vectors produced by pass 4 Test12= 1.31D-14 1.75D-09 XBig12= 3.17D-06 1.93D-04. 48 vectors produced by pass 5 Test12= 1.31D-14 1.75D-09 XBig12= 4.10D-09 6.94D-06. 13 vectors produced by pass 6 Test12= 1.31D-14 1.75D-09 XBig12= 4.34D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 1.31D-14 1.75D-09 XBig12= 3.53D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 334 with 57 vectors. Isotropic polarizability for W= 0.000000 93.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1152.100S 2025-09-22T10:50:58.000 -89.08122 -89.07776 -19.25711 -19.12045 -19.11613 -14.38334 -14.37869 -14.33646 -10.34132 -10.25435 -10.22327 -8.15291 -8.13959 -6.12169 -6.11915 -6.11853 -6.10879 -6.10750 -6.10614 -1.17511 -1.10579 -1.02504 -0.98671 -0.93638 -0.87139 -0.79282 -0.76197 -0.69476 -0.67405 -0.62121 -0.56349 -0.53699 -0.51937 -0.50257 -0.48857 -0.47663 -0.46935 -0.46275 -0.44449 -0.44098 -0.42487 -0.39398 -0.37386 -0.36405 -0.33746 -0.33087 -0.31025 -0.30392 -0.30076 -0.28582 -0.25630 -0.05540 -0.04514 0.00973 0.04232 0.05534 0.05933 0.06534 0.07442 0.07884 0.09072 0.09646 0.10674 0.12300 0.13194 0.14002 0.15154 0.18062 0.19202 0.26236 0.35073 0.36080 0.36983 0.38045 0.40829 0.42096 0.42813 0.43905 0.46047 0.49579 0.50614 0.54926 0.55526 0.56847 0.59480 0.60031 0.60712 0.61583 0.62104 0.62738 0.63779 0.64196 0.65105 0.66453 0.66980 0.68585 0.69789 0.71669 0.73036 0.75626 0.77422 0.78781 0.82574 0.84309 0.85916 0.87186 0.88134 0.89308 0.91450 0.94688 0.96927 0.97334 0.99366 0.99848 1.00905 1.03203 1.03930 1.04245 1.05701 1.09813 1.10452 1.13206 1.14638 1.17326 1.20657 1.22095 1.22902 1.25883 1.29457 1.34061 1.36217 1.41010 1.41876 1.48151 1.48877 1.49219 1.51167 1.54544 1.61053 1.63893 1.68884 1.69959 1.71873 1.72306 1.73034 1.80396 1.83631 1.91345 1.92508 1.94531 1.95159 1.95839 1.98796 2.01098 2.03675 2.11244 2.14857 2.15247 2.22472 2.23007 2.25686 2.29875 2.36636 2.37994 2.38570 2.38871 2.39644 2.40380 2.43968 2.57586 2.60919 2.62323 2.63774 2.63812 2.64880 2.65650 2.67140 2.69694 2.70117 2.72047 2.75298 2.79706 2.79978 2.82180 2.84403 2.86776 2.86908 2.87852 2.92653 2.95004 2.97401 3.03235 3.16016 3.31194 3.36921 3.43182 3.54101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C S N N O C H H H H N S O O C H H H 0.260426 0.560332 -0.279180 -0.264772 -0.181767 -0.001154 0.123201 0.091152 0.069762 0.080995 -0.508444 0.819911 -0.446312 -0.501215 -0.025727 0.063500 0.066543 0.072750 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 C S N N O C N S O O C 0.341421 0.560332 -0.279180 -0.264772 -0.181767 0.282960 -0.508444 0.819911 -0.446312 -0.501215 0.177066 -0.00000 117.832 2.179 85.719 0.920 0.692 75.959 170.832 12.785 131.515 -9.179 -4.603 151.884 -5.2181 -0.0019 -0.0013 0.0021 0.8556 5.3116 47.7316 61.1311 113.8968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.7306 61.1306 113.8964 155.7184 178.7265 224.3002 243.9561 253.9180 274.1592 298.1035 336.5859 359.4024 417.5725 502.4415 508.6496 544.0723 565.3482 677.9955 688.6623 739.8609 777.9366 783.7549 845.0366 913.2993 924.8493 965.3203 975.5845 981.1291 986.5808 1076.6244 1136.7432 1223.3214 1288.5263 1304.7895 1324.9055 1340.9382 1412.7789 1426.7273 1429.1195 1437.2859 1591.4729 3057.1081 3058.2870 3180.4154 3183.2080 3191.9594 3213.4380 3223.5653 6.0500 5.8371 6.7238 1.5580 3.0951 2.7870 1.4094 2.0120 3.8525 7.4120 4.6871 5.1685 6.7597 8.3342 7.0125 4.1229 6.4879 8.8470 7.5676 8.3614 7.7073 9.1270 8.2907 3.8901 1.5386 1.4497 1.5962 1.3545 1.5008 7.1117 10.8895 2.4910 1.8107 1.3007 1.2470 6.2675 1.0577 1.0499 1.0634 1.0493 7.8099 1.0286 1.0268 1.1096 1.1082 1.1097 1.1128 1.0976 0.0081 0.0129 0.0514 0.0223 0.0583 0.0826 0.0494 0.0764 0.1706 0.3881 0.3129 0.3933 0.6945 1.2396 1.0690 0.7191 1.2218 2.3961 2.1146 2.6967 2.7482 3.3032 3.4881 1.9118 0.7754 0.7959 0.8951 0.7682 0.8607 4.8568 8.2905 2.1963 1.7713 1.3047 1.2897 6.6399 1.2438 1.2592 1.2797 1.2772 11.6545 5.6640 5.6581 6.6128 6.6159 6.6616 6.7705 6.7200 4.4027 3.6763 4.9761 2.6421 4.5402 1.8167 0.2253 0.9427 2.3735 2.0965 7.7554 2.3441 2.2253 48.1403 64.7654 69.5549 28.6116 25.7205 15.5744 59.7733 90.6774 59.5632 21.6374 9.6357 7.8882 54.9394 24.8032 10.5508 56.2649 758.1528 120.2888 53.0730 10.3622 79.2642 19.9614 193.8052 3.8299 10.4840 7.1194 5.2353 152.8858 0.7356 12.3136 0.5070 23.5408 0.5402 5.1011 4.2171 -0.02 0.06 -0.11 -0.02 -0.04 0.06 0.01 0.10 0.00 -0.10 -0.11 -0.04 -0.08 -0.05 -0.15 0.01 -0.09 0.22 0.00 -0.16 0.23 0.04 -0.02 0.28 0.00 -0.13 0.22 -0.01 0.12 -0.18 -0.02 -0.03 0.07 0.03 0.03 -0.03 -0.05 -0.18 -0.12 0.17 0.20 -0.18 0.02 0.13 0.24 0.06 0.25 0.29 -0.04 0.00 0.35 0.05 0.19 0.20 -0.12 0.12 -0.01 -0.01 -0.09 0.01 0.03 -0.01 -0.04 -0.14 0.00 0.01 -0.24 0.15 0.03 0.07 -0.06 -0.07 0.02 -0.07 -0.00 0.17 -0.12 -0.08 0.05 0.02 -0.15 -0.15 0.21 -0.03 -0.00 -0.21 0.09 0.05 0.01 0.01 -0.01 0.19 -0.04 -0.01 -0.02 0.03 0.33 -0.01 -0.04 0.38 -0.15 0.01 0.38 -0.00 -0.05 0.38 0.11 -0.10 0.19 -0.18 -0.16 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