Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization pyrazolynate CONF37 gas EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 113 113 736 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H16Cl2N2O4S)] C1[X(C19H16Cl2N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 423.18529999999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7595,1.8478,2.7934;-3.8115,2.1176,-1.5566;.6672,-2.5378,-.5387;1.346,-1.127,-1.1284;1.6672,-3.17,.2848;.1354,-3.1497,-1.7236;1.9768,2.1911,1.7489;3.6523,-1.1256,-.7733;4.6072,-.4501,-.1278;2.5993,.4839,.299;2.4401,-.6131,-.5388;4.0051,.516,.5241;1.6478,1.4428,.8565;-.6347,-1.9245,.4587;.2699,1.5492,.2797;4.7969,1.4656,1.3492;4.0105,-2.2725,-1.5713;-1.8382,-1.5808,-.1385;-.4535,-1.8359,1.8323;-2.7258,-1.0391,2.0446;-2.8733,-1.1359,.6639;-1.5051,-1.3969,2.6128;-.8518,1.7953,1.0738;.0932,1.5378,-1.1005;-3.8346,-.5255,2.9102;-2.1038,1.9771,.5097;-1.146,1.7266,-1.6853;-2.241,1.9357,-.8662;5.856,1.2381,1.2459;4.6284,2.4983,1.0467;4.5239,1.3988,2.4011;4.1547,-3.15,-.9449;3.2336,-2.4806,-2.3023;4.9352,-2.0448,-2.0938;-1.9732,-1.6622,-1.2079;.487,-2.1141,2.2869;-3.8115,-.8534,.2029;-1.372,-1.3254,3.6845;.9529,1.4035,-1.7425;-4.7609,-.3989,2.3523;-4.0349,-1.2013,3.7419;-3.564,.4414,3.3387;-2.9634,2.1508,1.1413;-1.2546,1.7169,-2.7604; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484991/Gau-338926.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484991/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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 Optimization pyrazolynate CONF37 gas 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 7 8 8 8 9 10 10 10 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 25 26 26 27 27 23 28 4 5 6 14 11 13 9 11 17 12 11 12 13 16 15 18 19 23 24 29 30 31 32 33 34 21 35 22 36 21 22 25 37 38 26 27 39 40 41 42 28 43 28 44 1.7228 1.7252 1.673 1.4415 1.4357 1.751 1.3448 1.2102 1.336 1.3368 1.4424 1.3118 1.3895 1.4241 1.4614 1.4864 1.4976 1.3868 1.3884 1.3962 1.3915 1.0882 1.0893 1.0888 1.0877 1.0868 1.0862 1.3832 1.081 1.3812 1.081 1.392 1.3932 1.4975 1.0828 1.0823 1.3853 1.3833 1.0813 1.0887 1.0902 1.0917 1.3833 1.0807 1.3834 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 4 4 5 5 6 3 9 9 11 8 11 11 12 4 4 8 9 9 10 7 7 10 3 3 18 13 13 23 12 12 12 29 29 30 8 8 8 32 32 33 14 14 21 14 14 22 21 21 22 18 18 20 19 19 20 1 1 15 15 15 27 20 20 20 40 40 41 23 23 28 24 24 28 2 2 26 3 3 3 3 3 3 4 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 5 6 14 6 14 14 11 11 17 17 12 12 13 13 8 10 10 10 16 16 10 15 15 18 19 19 23 24 24 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 22 25 25 20 37 37 20 38 38 15 26 26 27 39 39 40 41 42 41 42 42 28 43 43 28 44 44 26 27 27 106.8438 102.6399 101.9518 122.7883 110.1206 110.119 119.8519 111.69 119.4601 128.8335 106.522 103.0729 132.336 124.5864 120.9503 131.2398 107.7304 110.9747 120.1231 128.9002 120.6623 119.3626 119.9146 119.1314 119.2683 121.5647 122.1799 119.8856 117.6242 109.3999 111.6655 111.3185 108.8064 108.8391 106.7206 110.845 110.292 108.1096 109.1281 109.4623 108.9725 118.6471 121.0439 120.308 118.6871 120.8751 120.4346 118.6583 121.2449 120.0743 121.2275 119.0355 119.7359 121.2133 119.1386 119.6471 122.0124 116.8011 121.1683 122.1364 119.2733 118.5701 111.9452 111.3709 110.3074 107.8633 108.0005 107.1635 119.3934 120.1288 120.4777 118.6481 120.625 120.7259 119.025 119.9682 120.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 6 14 4 4 5 5 6 6 3 3 11 17 9 9 17 17 9 9 9 11 11 11 8 8 12 12 13 13 11 11 13 13 11 11 12 12 9 9 9 10 10 10 7 7 10 10 3 3 19 19 3 3 18 18 13 13 24 24 13 13 23 23 14 14 35 35 14 14 36 36 22 22 25 25 21 21 25 25 21 21 21 22 22 22 1 1 15 15 15 15 39 39 23 23 43 43 24 24 44 44 3 3 3 3 3 3 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 4 4 4 14 14 14 14 14 14 11 11 9 9 11 11 11 11 17 17 17 17 17 17 12 12 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 11 11 18 19 18 19 18 19 8 10 12 12 4 10 4 10 32 33 34 32 33 34 10 16 4 8 4 8 9 16 9 16 7 15 7 15 29 30 31 29 30 31 23 24 23 24 21 35 21 35 22 36 22 36 1 26 1 26 27 39 27 39 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 40 41 42 40 41 42 28 43 28 43 28 44 28 44 2 27 2 27 2 26 2 26 -17.5517 -147.9246 98.009 82.6428 -99.4904 -164.217 13.6499 -25.7633 152.1035 78.4074 -105.2605 -0.4358 -179.0914 178.0391 0.934 -3.4636 179.4314 80.0776 -158.9503 -39.8976 -98.3187 22.6534 141.706 -0.2334 -179.7679 -177.685 -0.9872 1.5302 178.228 0.7634 -179.754 -178.5319 0.9506 167.362 -15.4855 -13.5666 163.5859 3.186 123.6935 -117.1404 -176.2554 -55.7479 63.4182 -39.2582 134.1901 143.5522 -42.9995 178.0583 -1.5806 0.2423 -179.3966 -177.6517 1.7042 0.1614 179.5172 -5.9001 175.7033 -179.4894 2.114 -175.3913 2.9471 -1.6487 176.6896 -0.4234 179.1988 179.2182 -1.1596 -0.3961 179.9749 -179.7549 0.6161 0.1975 -179.4221 178.4722 -1.1474 0.2213 179.8484 -178.0741 1.553 8.5296 129.3796 -111.7585 -173.22 -52.3699 66.4919 -179.5424 0.5359 -1.0656 179.0127 0.1266 179.7566 -178.223 1.407 178.2435 -0.5361 -1.8351 179.3853 -177.7705 0.9977 2.5998 -178.632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 764 A 736 A 1184 764 3390.7598465416 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 736 RedAO= T EigKep= 1.05D-06 NBF= 736 NBsUse= 731 1.00D-06 EigRej= 7.74D-07 NBFU= 731 Berny optimization. local minimum Step number 29 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00268 0.00543 0.00926 0.01123 0.01394 0.01561 0.01604 0.01639 0.01852 0.01888 0.01948 0.02139 0.02201 0.02248 0.02250 0.02266 0.02283 0.02284 0.02292 0.02302 0.02308 0.02311 0.02320 0.02387 0.02541 0.02627 0.02704 0.03413 0.04583 0.04907 0.06877 0.07114 0.07384 0.07407 0.07473 0.07735 0.07963 0.09116 0.11689 0.13039 0.14934 0.15481 0.15969 0.15977 0.15996 0.15999 0.16000 0.16001 0.16005 0.16006 0.16012 0.16019 0.16041 0.16076 0.16093 0.16283 0.16443 0.18204 0.20333 0.21042 0.22041 0.22549 0.23053 0.23924 0.24381 0.24718 0.24845 0.24932 0.24989 0.25014 0.25268 0.25475 0.25975 0.26119 0.27330 0.27782 0.29382 0.31295 0.32162 0.32666 0.32940 0.33386 0.34070 0.34496 0.34725 0.34837 0.34935 0.34965 0.35027 0.35080 0.35169 0.35261 0.35646 0.35720 0.35797 0.35873 0.35895 0.35915 0.35942 0.36422 0.37288 0.39250 0.41378 0.42643 0.43267 0.43939 0.44438 0.45206 0.46976 0.47119 0.47317 0.47791 0.48348 0.48489 0.48588 0.48974 0.51649 0.53500 0.56501 0.60329 0.62354 0.92145 0.98727 1.01303 1.76328 -3.29864502e-08 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.31419 3.31727 3.26987 2.74740 2.73583 3.34718 2.55876 2.30872 2.56725 2.54573 2.74822 2.50560 2.64885 2.70771 2.77018 2.81993 2.85164 2.63105 2.63583 2.65333 2.64430 2.06136 2.06401 2.06337 2.05982 2.05875 2.05704 2.62605 2.04484 2.62171 2.04508 2.64407 2.64767 2.84451 2.04859 2.04789 2.62933 2.62530 2.04389 2.06198 2.06572 2.06943 2.62432 2.04230 2.62491 2.04427 1.85663 1.78170 1.79509 2.14509 1.91921 1.92651 2.08783 1.94770 2.09785 2.23731 1.85246 1.80286 2.30960 2.17051 2.10781 2.29196 1.88137 1.94029 2.10160 2.24123 2.10368 2.08204 2.09663 2.07657 2.07495 2.13159 2.13859 2.09045 2.05008 1.90957 1.93456 1.93227 1.91644 1.91618 1.85425 1.92347 1.90241 1.88247 1.90739 1.92729 1.92058 2.06556 2.10176 2.11586 2.06555 2.10044 2.11715 2.07412 2.11394 2.09450 2.11470 2.07911 2.08927 2.11477 2.08174 2.08653 2.13427 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-0.00004 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00007 -0.00002 0.00008 -0.00006 -0.00004 -0.00006 -0.00004 -0.00037 -0.00026 -0.00037 -0.00026 0.00046 0.00049 0.00046 0.00044 0.00047 0.00044 0.00025 0.00031 0.00014 0.00020 -0.00007 -0.00011 0.00003 -0.00000 0.00006 0.00009 -0.00004 -0.00001 0.00013 0.00012 0.00006 0.00005 -0.00010 -0.00011 -0.00004 -0.00005 -0.00002 0.00001 0.00002 0.00005 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00015 0.00015 0.00016 0.00015 0.00015 0.00016 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00002 3.31422 3.31731 3.26997 2.74743 2.73587 3.34721 2.55874 2.30869 2.56718 2.54571 2.74822 2.50558 2.64881 2.70768 2.77020 2.81993 2.85161 2.63102 2.63580 2.65329 2.64429 2.06134 2.06400 2.06337 2.05982 2.05874 2.05703 2.62603 2.04484 2.62171 2.04508 2.64406 2.64764 2.84451 2.04859 2.04789 2.62931 2.62529 2.04388 2.06198 2.06571 2.06942 2.62430 2.04229 2.62488 2.04426 1.85662 1.78169 1.79506 2.14512 1.91920 1.92653 2.08766 1.94771 2.09783 2.23731 1.85245 1.80286 2.30960 2.17051 2.10780 2.29199 1.88137 1.94029 2.10159 2.24124 2.10365 2.08206 2.09665 2.07653 2.07494 2.13163 2.13856 2.09050 2.05006 1.90957 1.93456 1.93227 1.91647 1.91618 1.85423 1.92344 1.90241 1.88246 1.90740 1.92729 1.92060 2.06554 2.10176 2.11588 2.06553 2.10045 2.11716 2.07413 2.11392 2.09451 2.11469 2.07912 2.08926 2.11477 2.08174 2.08653 2.13425 2.03049 2.11798 2.13330 2.07557 2.07430 1.95122 1.94173 1.91707 1.89133 1.88903 1.87090 2.07927 2.09891 2.10490 2.06778 2.11113 2.10426 2.07384 2.09141 2.11768 -0.34273 -2.61061 1.67478 1.50637 -1.64836 -2.80482 0.32365 -0.38362 2.74484 1.34478 -1.87420 -0.00834 -3.12449 3.09377 0.01320 -0.07580 3.12682 1.46255 -2.72746 -0.64258 -1.64895 0.44423 2.52911 0.00019 -3.13027 -3.08378 -0.01202 0.03566 3.10742 0.00737 3.13670 -3.11439 0.01495 2.99518 -0.19046 -0.17253 2.92501 0.05092 2.16686 -2.06319 -3.07742 -0.96148 1.09165 -0.71384 2.32859 2.47126 -0.76949 3.13313 -0.00507 0.00512 -3.13308 -3.12964 0.00152 -0.00162 3.12955 -0.10888 3.06674 3.12970 0.02213 -3.06502 0.07051 -0.01763 3.11790 0.00113 3.12682 3.13930 -0.01819 -0.00822 -3.13156 -3.13928 0.02056 -0.01056 -3.13617 3.09294 -0.03267 0.01421 3.13750 -3.08973 0.03357 0.18471 2.30193 -1.91262 -2.99542 -0.87820 1.19044 -3.11650 0.00945 -0.00701 3.11894 -0.00202 -3.13713 -3.13756 0.01052 3.10400 -0.01377 -0.02189 -3.13967 -3.09937 0.01817 0.03577 -3.12988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001752 0.000484 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.565436e-08 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 7 8 8 8 9 10 10 10 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 25 26 26 27 27 23 28 4 5 6 14 11 13 9 11 17 12 11 12 13 16 15 18 19 23 24 29 30 31 32 33 34 21 35 22 36 21 22 25 37 38 26 27 39 40 41 42 28 43 28 44 1.7538 1.7554 1.7303 1.4539 1.4477 1.7712 1.354 1.2217 1.3585 1.3471 1.4543 1.3259 1.4017 1.4329 1.4659 1.4922 1.509 1.3923 1.3948 1.4041 1.3993 1.0908 1.0922 1.0919 1.09 1.0894 1.0885 1.3896 1.0821 1.3874 1.0822 1.3992 1.4011 1.5053 1.0841 1.0837 1.3914 1.3893 1.0816 1.0912 1.0931 1.0951 1.3887 1.0807 1.389 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 4 4 5 5 6 3 9 9 11 8 11 11 12 4 4 8 9 9 10 7 7 10 3 3 18 13 13 23 12 12 12 29 29 30 8 8 8 32 32 33 14 14 21 14 14 22 21 21 22 18 18 20 19 19 20 1 1 15 15 15 27 20 20 20 40 40 41 23 23 28 24 24 28 2 2 26 3 3 3 3 3 3 4 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 5 6 14 6 14 14 11 11 17 17 12 12 13 13 8 10 10 10 16 16 10 15 15 18 19 19 23 24 24 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 22 25 25 20 37 37 20 38 38 15 26 26 27 39 39 40 41 42 41 42 42 28 43 43 28 44 44 26 27 27 106.3771 102.0839 102.8511 122.9044 109.9625 110.3811 119.6238 111.5949 120.198 128.1884 106.1381 103.2964 132.3302 124.3611 120.7689 131.3198 107.7947 111.1704 120.4128 128.4131 120.5321 119.2923 120.128 118.9786 118.8861 122.1309 122.5323 119.7741 117.461 109.4101 110.8423 110.7112 109.8041 109.7889 106.2406 110.2065 109.0003 107.8575 109.2855 110.4254 110.0413 118.3481 120.4219 121.2297 118.3475 120.3461 121.3035 118.8381 121.1196 120.0062 121.1632 119.1242 119.7064 121.1676 119.2747 119.5496 122.2844 116.3401 121.3487 122.2292 118.9206 118.8493 111.797 111.2528 109.8405 108.3652 108.2337 107.1935 119.1362 120.2572 120.6005 118.4762 120.9582 120.5645 118.8238 119.8304 121.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 6 14 4 4 5 5 6 6 3 3 11 17 9 9 17 17 9 9 9 11 11 11 8 8 12 12 13 13 11 11 13 13 11 11 12 12 9 9 9 10 10 10 7 7 10 10 3 3 19 19 3 3 18 18 13 13 24 24 13 13 23 23 14 14 35 35 14 14 36 36 22 22 25 25 21 21 25 25 21 21 21 22 22 22 1 1 15 15 15 15 39 39 23 23 43 43 24 24 44 3 3 3 3 3 3 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 4 4 4 14 14 14 14 14 14 11 11 9 9 11 11 11 11 17 17 17 17 17 17 12 12 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 11 11 11 18 19 18 19 18 19 8 10 12 12 4 10 4 10 32 33 34 32 33 34 10 16 4 8 4 8 9 16 9 16 7 15 7 15 29 30 31 29 30 31 23 24 23 24 21 35 21 35 22 36 22 36 1 26 1 26 27 39 27 39 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 40 41 42 40 41 42 28 43 28 43 28 44 28 44 2 27 2 27 2 26 2 -19.6208 -149.5589 95.9756 86.3026 -94.4442 -160.7085 18.5448 -21.9869 157.2663 77.0425 -107.3978 -0.4792 -179.0309 177.2589 0.7599 -4.3339 179.1672 83.8109 -156.2586 -36.8046 -94.4756 25.4549 144.9089 0.0093 -179.3516 -176.6867 -0.6929 2.044 178.0378 0.4256 179.7222 -178.4377 0.8589 171.6324 -10.8979 -9.8641 167.6056 2.891 124.1238 -118.2389 -176.3484 -55.1155 62.5218 -40.914 133.4009 141.5849 -44.1001 179.5192 -0.2841 0.2913 -179.512 -179.3189 0.0822 -0.0903 179.3108 -6.2457 175.7045 179.3151 1.2652 -175.6073 4.0461 -1.008 178.6453 0.0654 179.1533 179.8671 -1.045 -0.4726 -179.4269 -179.8677 1.1781 -0.6056 -179.6882 177.2118 -1.8708 0.8148 179.7662 -177.0275 1.9239 10.5745 131.8822 -109.5942 -171.6334 -50.3256 68.1979 -178.5604 0.5443 -0.4 178.7046 -0.1159 -179.7445 -179.7695 0.6019 177.8446 -0.7882 -1.2568 -179.8897 -177.5798 1.0395 2.0503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0678478105 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 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 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2.944610 4.125187 2.139990 3.145307 6.971195 4.542138 1.092225 5.518719 7.848123 6.721142 8.238548 8.430367 7.407883 5.533068 5.171410 9.162427 6.804089 6.510151 7.208701 1.786105 0.000000 5.253811 9.281497 6.325335 5.400280 5.909315 7.628142 2.718681 4.177554 3.155355 2.985130 4.140092 2.138105 3.242489 6.489000 4.739821 1.091890 5.485865 7.544892 5.938953 7.625999 8.047082 6.586288 5.514029 5.670405 8.520959 6.891317 7.019080 7.528486 1.785665 1.747068 0.000000 7.932566 9.517987 3.484078 3.426577 2.634500 4.066741 6.403099 2.097179 2.913218 4.152515 3.071091 3.997790 5.539589 5.051959 6.197032 5.268019 1.090010 6.192311 5.400270 7.688484 7.417924 6.776967 7.287202 6.169142 9.145809 8.174285 7.188721 8.112509 5.290601 6.066961 5.728597 0.000000 7.835297 8.466699 3.117309 2.591785 3.061074 3.262683 6.325411 2.081709 3.296309 3.998705 2.681788 4.205763 5.285709 4.806960 5.636700 5.624169 1.089444 5.649537 5.549383 7.532581 6.976150 6.894939 6.827215 5.225811 9.014593 7.520306 6.091806 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,2.4111,-1.6013;4.1906,.0771,2.5382;-1.2246,-2.3713,-.0696;-1.6109,-1.0489,.9773;-2.2675,-2.4111,-1.0818;-1.001,-3.4481,.872;-.9979,3.1536,-.4421;-3.7803,-.2833,.5062;-4.4467,.8298,.1031;-2.2101,1.2506,.1663;-2.4496,-.0771,.5466;-3.5226,1.7576,-.1046;-.98,2.041,.0623;.3069,-1.8619,-.7992;.3127,1.5089,.6307;-3.9139,3.1276,-.5482;-4.5099,-1.5065,.8;1.4971,-2.1388,-.1318;.2821,-1.2099,-2.032;2.7062,-1.0795,-1.9531;2.6916,-1.7422,-.7208;1.489,-.8286,-2.6;1.5497,1.6902,-.0082;.3211,.9098,1.8953;3.9955,-.5953,-2.5607;2.7373,1.2666,.5803;1.4942,.4835,2.5053;2.6945,.6599,1.8287;-5.0015,3.1953,-.5991;-3.5278,3.8837,.139;-3.4833,3.3548,-1.5255;-4.6948,-2.0644,-.118;-3.9177,-2.1182,1.4798;-5.4508,-1.2288,1.2718;1.4846,-2.6532,.8201;-.6592,-1.0191,-2.5307;3.6248,-1.9391,-.2056;1.4867,-.3128,-3.553;-.6165,.7788,2.4183;4.8653,-.9855,-2.0298;4.0731,-.8882,-3.611;4.035,.4985,-2.5259;3.6776,1.3962,.0635;1.4765,.019,3.4821; 0.2168517 0.1306659 0.1142444 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 44 MxSgA2= 44. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 736 RedAO= T EigKep= 1.13D-06 NBF= 736 NBsUse= 731 1.00D-06 EigRej= 8.40D-07 NBFU= 731 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 44 MxSgA2= 44. 1 1.08763859e+00 -4.89496847e-01 5.19629245e-02 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 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000879215 0.000936512 0.014783757 -0.012792335 0.001514958 -0.005642566 -0.006281795 -0.001725040 0.003882640 -0.001010548 0.009051869 -0.011045637 0.010472651 -0.007184856 0.008088630 -0.005344899 -0.007256407 -0.012671873 0.006902058 0.011333375 0.013109914 -0.001954557 -0.010070980 -0.008019445 0.018689804 -0.001695733 0.000994146 -0.002434409 0.004089093 0.002976397 -0.002303470 0.003437664 0.000376786 -0.000090701 0.010064142 0.008242305 -0.002145606 -0.008014135 -0.009058707 -0.002833491 -0.000828905 0.001953027 0.001929707 -0.000169616 -0.000817896 0.003078188 0.002115367 0.001862276 0.001858322 -0.006319369 -0.005361046 -0.002493902 -0.000188301 -0.005401442 0.004650208 -0.000962220 0.004070648 -0.002096369 0.000557895 0.001669087 -0.004313254 0.000832328 -0.002471222 0.000590934 -0.000598076 0.004838785 -0.001302112 -0.000225155 -0.004752122 0.003202137 -0.000517307 -0.004626866 -0.003082593 0.001049459 0.001269160 -0.004320819 0.002231949 0.002850489 0.001390093 0.000112310 -0.005362189 0.005214175 -0.001039025 0.002623759 0.001907764 -0.001071638 -0.000838720 -0.001851595 0.001839998 -0.000420938 -0.001894132 0.000151842 0.001627566 -0.000784921 -0.001158291 0.002116748 -0.002778886 0.000621711 0.000081653 0.001923954 0.000973731 -0.000525936 0.001235371 -0.000636055 -0.000948550 0.001257057 -0.000728755 -0.000938597 -0.000910148 0.000240620 -0.000318589 0.000050208 0.000415812 0.001106442 0.000879106 -0.001566300 0.000221448 -0.001398918 0.000291002 -0.001299439 0.000086770 -0.001357869 0.001764380 0.000906445 0.001877509 0.000773977 -0.000250255 -0.000300529 0.000194497 -0.000676025 -0.000124585 -0.000956735 0.018689804 0.004652836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2463.00461215296 -2463.00461376892 -0.000001615952 -2463.00461374848 0.000000020438 -2463.00461379193 -0.000000043452 -2463.00461379424 -0.000000002311 -2463.00461379451 -0.000000000265 -2463.00461379431 0.000000000191 -2463.00461379445 -0.000000000134 -2463.00461379470 -0.000000000255 -2463.00461379 9 2.455746709142e+03 -1.253059401889e+04 4.246830957990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548565581 LenY= 7547981121 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT167281.800S 2024-09-19T12:21:03.000 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.367683 0.293049 0.471880 -0.038572 -0.053271 0.002993 -0.139536 0.103239 -0.025635 0.867056 -0.327673 0.104272 -1.576523 -0.243723 1.473799 -0.497010 -0.296540 0.122829 -0.342544 0.083355 -0.407645 -0.498970 1.377954 -1.454170 -0.429191 -0.862419 -0.854349 0.913038 0.155317 0.162014 0.171229 0.201691 0.192573 0.179460 0.155096 0.168161 0.132146 0.130217 0.150596 0.147082 0.163755 0.185356 0.158229 0.149068 -0.00000 -101.57479 -101.56567 -89.10564 -19.20673 -19.16120 -19.15924 -19.11667 -14.41310 -14.34333 -10.29574 -10.27998 -10.26690 -10.26464 -10.24265 -10.22245 -10.22244 -10.21947 -10.21937 -10.21910 -10.21717 -10.21350 -10.21234 -10.20860 -10.20806 -10.20723 -10.19549 -10.19238 -10.16576 -9.48947 -9.48067 -8.16737 -7.25403 -7.24541 -7.24436 -7.24390 -7.23554 -7.23482 -6.13132 -6.12924 -6.12754 -1.17770 -1.10253 -1.05994 -1.05650 -1.05337 -0.92842 -0.90655 -0.89146 -0.87085 -0.84988 -0.82878 -0.81351 -0.78997 -0.78036 -0.76499 -0.75236 -0.74845 -0.70940 -0.69139 -0.65503 -0.65215 -0.64711 -0.63772 -0.61974 -0.59755 -0.58401 -0.56399 -0.55114 -0.53337 -0.52099 -0.51416 -0.51025 -0.50016 -0.49308 -0.49191 -0.49035 -0.47766 -0.47386 -0.46490 -0.46241 -0.45920 -0.45416 -0.44565 -0.43917 -0.43313 -0.43043 -0.41778 -0.41185 -0.41093 -0.40929 -0.40647 -0.39991 -0.39810 -0.39046 -0.38930 -0.38758 -0.38244 -0.37715 -0.37199 -0.36168 -0.35618 -0.34871 -0.33934 -0.33911 -0.32893 -0.30722 -0.29793 -0.28839 -0.27674 -0.27138 -0.26715 -0.26488 -0.26317 -0.08356 -0.07592 -0.05227 -0.04418 -0.03536 -0.01840 -0.01404 -0.00904 -0.00111 0.00301 0.01072 0.01404 0.01543 0.01950 0.02591 0.02751 0.03103 0.03734 0.03990 0.04197 0.04712 0.04989 0.05233 0.05515 0.05954 0.06198 0.06624 0.06822 0.07125 0.07494 0.07548 0.07941 0.08258 0.08302 0.08572 0.08706 0.09367 0.09392 0.09480 0.09833 0.10212 0.10307 0.10734 0.11068 0.11468 0.11717 0.11958 0.12089 0.12201 0.12832 0.13039 0.13258 0.13618 0.13801 0.14043 0.14356 0.14810 0.14953 0.15256 0.15517 0.15634 0.15805 0.16192 0.16407 0.16558 0.16968 0.17672 0.17835 0.18061 0.18436 0.18564 0.18640 0.19125 0.19453 0.19499 0.19732 0.20143 0.20313 0.20447 0.20623 0.20937 0.21530 0.21758 0.21920 0.22315 0.22382 0.22524 0.22677 0.23082 0.23212 0.23400 0.23643 0.23883 0.24003 0.24223 0.24634 0.25012 0.25142 0.25211 0.25317 0.25492 0.25809 0.25869 0.26297 0.26465 0.26706 0.27149 0.27387 0.27484 0.27649 0.28000 0.28591 0.28841 0.28862 0.29332 0.29608 0.29858 0.29998 0.30108 0.30487 0.30860 0.31314 0.31680 0.31929 0.32061 0.32166 0.32349 0.33053 0.33240 0.33943 0.34184 0.34401 0.34685 0.35124 0.35687 0.35949 0.36346 0.36722 0.36840 0.37648 0.37890 0.38440 0.39048 0.39133 0.39591 0.40105 0.40135 0.40979 0.41372 0.42302 0.42860 0.43321 0.43655 0.43966 0.44321 0.45159 0.45284 0.46136 0.46781 0.47319 0.48119 0.48483 0.48579 0.48973 0.49316 0.49771 0.50869 0.51246 0.51937 0.52637 0.52888 0.53113 0.53730 0.54167 0.54378 0.55199 0.56623 0.56727 0.56973 0.57905 0.57989 0.58229 0.59118 0.59339 0.59740 0.60085 0.60829 0.61117 0.61490 0.62296 0.62896 0.63055 0.64007 0.64312 0.65152 0.65392 0.65896 0.66122 0.66619 0.66894 0.67205 0.67500 0.67949 0.68773 0.69067 0.69278 0.69818 0.70239 0.70272 0.70818 0.71359 0.71436 0.71846 0.72232 0.72528 0.73246 0.73540 0.73617 0.74292 0.74575 0.76068 0.76531 0.76957 0.78279 0.78360 0.78725 0.79348 0.80280 0.80526 0.80632 0.81517 0.82076 0.83621 0.84671 0.84938 0.85313 0.85632 0.85957 0.86407 0.86664 0.87092 0.87610 0.88196 0.88487 0.89204 0.89409 0.89878 0.90279 0.91109 0.92020 0.92157 0.92738 0.93141 0.93414 0.93923 0.94082 0.94811 0.95587 0.96034 0.96654 0.97182 0.97930 0.98673 0.99570 1.00093 1.00340 1.01121 1.01947 1.02515 1.03172 1.04410 1.05124 1.05482 1.06008 1.06657 1.07707 1.08547 1.08869 1.09403 1.09861 1.10410 1.11163 1.11945 1.13197 1.13532 1.13904 1.15455 1.16154 1.16457 1.17241 1.18869 1.19448 1.19824 1.20440 1.21106 1.22183 1.22893 1.23600 1.24390 1.24543 1.25094 1.25601 1.26535 1.27017 1.28092 1.29608 1.30677 1.31631 1.31795 1.32841 1.33983 1.34951 1.35160 1.36796 1.38284 1.38856 1.39757 1.40039 1.42158 1.43371 1.45050 1.45590 1.46859 1.47018 1.47717 1.48221 1.49628 1.50307 1.51011 1.51687 1.52342 1.53067 1.53756 1.54878 1.55148 1.55741 1.55965 1.56778 1.57786 1.58352 1.58458 1.58883 1.59494 1.60191 1.60920 1.61448 1.62755 1.63348 1.63823 1.64225 1.64891 1.65781 1.67267 1.67949 1.68058 1.69251 1.69777 1.70549 1.71313 1.72579 1.73443 1.74861 1.75861 1.76332 1.76526 1.77709 1.78405 1.80171 1.80408 1.80867 1.81119 1.81562 1.84086 1.85837 1.86396 1.88034 1.88342 1.88889 1.90226 1.90882 1.91312 1.91694 1.92958 1.93490 1.94066 1.94419 1.95005 1.97064 1.97457 1.97705 1.98320 1.99031 1.99225 2.00227 2.01411 2.01907 2.02700 2.03118 2.03816 2.04561 2.05848 2.06804 2.07375 2.07681 2.09202 2.09947 2.10423 2.11884 2.13594 2.14618 2.15763 2.16563 2.17567 2.18795 2.19779 2.22118 2.23046 2.23325 2.25042 2.27890 2.28502 2.31589 2.32391 2.34243 2.34436 2.35933 2.36381 2.37508 2.39995 2.41263 2.42677 2.42861 2.43949 2.45713 2.46444 2.47821 2.48397 2.48741 2.49773 2.50849 2.52427 2.52971 2.53330 2.55723 2.56468 2.57705 2.58116 2.58843 2.59234 2.59921 2.60600 2.61352 2.62225 2.63615 2.64707 2.65466 2.66504 2.67966 2.69008 2.69396 2.70606 2.71490 2.72248 2.73352 2.74098 2.74989 2.76159 2.76975 2.77850 2.78477 2.78805 2.79229 2.80476 2.81055 2.81689 2.82835 2.83201 2.84110 2.84621 2.85313 2.85599 2.86716 2.87645 2.88375 2.89084 2.90101 2.91001 2.91528 2.92051 2.92698 2.94368 2.95386 2.96012 2.96377 2.97087 2.98314 2.98957 2.99923 3.00938 3.01989 3.02873 3.04324 3.05801 3.06740 3.07559 3.10015 3.10913 3.11633 3.13701 3.14242 3.16416 3.18797 3.19072 3.20463 3.23623 3.24462 3.26586 3.29174 3.31002 3.33371 3.36226 3.37616 3.38159 3.39211 3.42162 3.46059 3.46935 3.48698 3.52219 3.52760 3.55584 3.59500 3.60311 3.60384 3.63994 3.67035 3.71989 3.74080 3.76432 3.78127 3.78823 3.80977 3.81748 3.82383 3.82586 3.86123 3.88342 3.90339 3.91294 3.98240 4.00982 4.03806 4.06930 4.13659 4.14055 4.14962 4.23037 4.23621 4.30508 4.31245 4.47680 4.62002 4.81399 4.81590 4.98789 5.02654 5.07676 5.09399 5.10508 5.12952 5.14106 5.19173 5.25251 5.29709 5.32080 5.44108 5.72825 5.79636 8.21587 9.78630 9.87251 17.34184 17.45473 17.57723 23.53829 23.61849 23.72750 23.86490 23.89266 23.91306 23.91991 23.93816 23.95179 23.95442 23.98507 23.99082 24.03562 24.03672 24.05146 24.06253 24.08006 24.14182 24.16351 25.94119 26.13421 26.16941 26.35097 26.73563 26.91352 35.52495 35.58312 49.87641 49.90745 49.95846 50.03435 189.33762 215.78247 215.88393 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.333933 0.268145 0.466076 -0.058600 -0.063300 -0.021872 -0.153360 0.089699 -0.013522 0.913972 -0.354394 0.039500 -1.515519 -0.247849 1.424130 -0.521976 -0.287491 0.083241 -0.359333 0.169641 -0.366892 -0.485548 1.313035 -1.399038 -0.457784 -0.863876 -0.870721 0.981647 0.156352 0.165446 0.171130 0.202551 0.192857 0.180069 0.160144 0.170809 0.134074 0.133367 0.151901 0.148610 0.162662 0.186026 0.158323 0.151603 -0.00000 1.11283957e+00 -6.07004423e-01 -1.30454929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8286 -1.5429 -0.3316 3.2390 -177.0689 -203.6625 -175.4031 -1.9545 -11.3974 1.6155 8.3093 -18.2843 9.9750 -1.9545 -11.3974 1.6155 29.2810 -3.2287 -13.3630 -0.5907 -35.4421 -7.6610 3.2571 0.6394 5.7255 5.6513 -7782.2354 -4038.2817 -2326.9914 168.7740 -178.5218 -21.3918 -3.5435 -45.5822 -63.2783 -1846.6074 -1690.5684 -1066.5202 -80.1715 9.4046 -2.6717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2463.0046138 9.909E-9 8.038E-6 5.0757987,-10.7704942,5.6946955,-0.8035525,-9.4291011,-6.1388026 C01 [X(C19H16Cl2N2O4S1)] -1.239972 -0.2912066 0.0394072 -0.000001814 -0.000002177 0.000015019 -0.000010355 -0.000000630 -0.000003739 0.000007685 0.000007674 -0.000002434 -0.000009585 0.000003686 -0.000000873 0.000012709 -0.000008780 0.000006766 -0.000006626 -0.000006159 -0.000013436 -0.000002774 -0.000017559 -0.000007721 -0.000020394 0.000017521 0.000004126 -0.000009905 0.000000245 -0.000002355 -0.000002587 -0.000006619 0.000002851 0.000038214 -0.000011180 -0.000002663 0.000004117 -0.000006783 -0.000009102 -0.000015753 0.000023099 0.000005516 -0.000021167 0.000013759 0.000012089 0.000002490 0.000001480 0.000006934 -0.000002407 0.000000187 -0.000004868 0.000001641 -0.000000985 0.000011236 0.000010566 -0.000008113 -0.000002996 0.000012014 -0.000006779 -0.000008138 0.000000351 -0.000000776 -0.000005231 -0.000001293 -0.000000253 0.000007246 -0.000000869 0.000008141 0.000001881 0.000018747 -0.000002873 -0.000024135 -0.000005695 -0.000000042 0.000003466 0.000000926 -0.000000334 0.000000739 -0.000015341 0.000000809 0.000002827 -0.000007371 0.000000186 -0.000004008 0.000022738 -0.000000710 0.000007637 0.000000167 0.000002027 -0.000000605 -0.000002293 -0.000000733 0.000001228 0.000003768 -0.000001587 0.000000846 0.000000591 0.000001259 -0.000000235 -0.000000891 0.000001488 -0.000001378 -0.000001008 0.000001743 -0.000001644 0.000000052 0.000000812 0.000001094 -0.000001171 0.000000867 0.000000977 0.000000254 -0.000000333 0.000001054 0.000000287 -0.000000989 0.000000390 -0.000002476 0.000004447 -0.000001160 0.000000360 -0.000001595 0.000001522 0.000000275 -0.000001061 -0.000000191 0.000001207 -0.000001647 0.000000256 0.000001886 -0.000001058 -0.000000133 0.000000731 0.000000329 0.000001346 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7321,1.9074,2.8374;-3.8656,2.0723,-1.5235;.6293,-2.527,-.6502;1.372,-1.0613,-1.1925;1.6281,-3.2229,.1447;.088,-3.0656,-1.8801;2.0348,2.2902,1.7024;3.6765,-1.1384,-.7476;4.6448,-.4816,-.0572;2.6287,.5107,.3089;2.4641,-.5861,-.5482;4.0355,.5083,.5807;1.6853,1.4996,.839;-.6763,-1.9437,.3951;.2862,1.5871,.2804;4.8166,1.4507,1.4343;4.0122,-2.3058,-1.5472;-1.904,-1.6197,-.1762;-.4456,-1.839,1.7667;-2.7262,-1.0481,2.0371;-2.9223,-1.1731,.6573;-1.4805,-1.3946,2.5767;-.8351,1.8355,1.0881;.0862,1.5369,-1.1036;-3.8091,-.5056,2.9308;-2.1023,1.9988,.537;-1.1682,1.7023,-1.6774;-2.2553,1.9221,-.8411;5.8768,1.2019,1.3726;4.6597,2.4839,1.1166;4.4841,1.3969,2.473;4.0377,-3.197,-.9202;3.258,-2.4331,-2.3231;4.9869,-2.1316,-1.9995;-2.0551,-1.7188,-1.2431;.5168,-2.1092,2.1814;-3.8789,-.9042,.2241;-1.3148,-1.2986,3.6434;.9374,1.3692,-1.7494;-4.7619,-.419,2.406;-3.9553,-1.1421,3.8074;-3.5272,.4878,3.2954;-2.9566,2.1685,1.1768;-1.3,1.6555,-2.7501; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization pyrazolynate CONF37 gas EM64L-G16RevC.01 126 C1[X(C19H16Cl2N2O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7321,1.9074,2.8374;-3.8656,2.0723,-1.5235;.6293,-2.527,-.6502;1.372,-1.0613,-1.1925;1.6281,-3.2229,.1447;.088,-3.0656,-1.8801;2.0348,2.2902,1.7024;3.6765,-1.1384,-.7476;4.6448,-.4816,-.0572;2.6287,.5107,.3089;2.4641,-.5861,-.5482;4.0355,.5083,.5807;1.6853,1.4996,.839;-.6763,-1.9437,.3951;.2862,1.5871,.2804;4.8166,1.4507,1.4343;4.0122,-2.3058,-1.5472;-1.904,-1.6197,-.1762;-.4456,-1.839,1.7667;-2.7262,-1.0481,2.0371;-2.9223,-1.1731,.6573;-1.4805,-1.3946,2.5767;-.8351,1.8355,1.0881;.0862,1.5369,-1.1036;-3.8091,-.5056,2.9308;-2.1023,1.9988,.537;-1.1682,1.7023,-1.6774;-2.2553,1.9221,-.8411;5.8768,1.2019,1.3726;4.6597,2.4839,1.1166;4.4841,1.3969,2.473;4.0377,-3.197,-.9202;3.258,-2.4331,-2.3231;4.9869,-2.1316,-1.9995;-2.0551,-1.7188,-1.2431;.5168,-2.1092,2.1814;-3.8789,-.9042,.2241;-1.3148,-1.2986,3.6434;.9374,1.3692,-1.7494;-4.7619,-.419,2.406;-3.9553,-1.1421,3.8074;-3.5272,.4878,3.2954;-2.9566,2.1685,1.1768;-1.3,1.6555,-2.7501; Optimization pyrazolynate CONF37 gas Redundant internal coordinates found in file. (old form). 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 7 8 8 8 9 10 10 10 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 25 26 26 27 27 23 28 4 5 6 14 11 13 9 11 17 12 11 12 13 16 15 18 19 23 24 29 30 31 32 33 34 21 35 22 36 21 22 25 37 38 26 27 39 40 41 42 28 43 28 44 1.7538 1.7554 1.7303 1.4539 1.4477 1.7712 1.354 1.2217 1.3585 1.3471 1.4543 1.3259 1.4017 1.4329 1.4659 1.4922 1.509 1.3923 1.3948 1.4041 1.3993 1.0908 1.0922 1.0919 1.09 1.0894 1.0885 1.3896 1.0821 1.3874 1.0822 1.3992 1.4011 1.5053 1.0841 1.0837 1.3914 1.3893 1.0816 1.0912 1.0931 1.0951 1.3887 1.0807 1.389 1.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 4 4 5 5 6 3 9 9 11 8 11 11 12 4 4 8 9 9 10 7 7 10 3 3 18 13 13 23 12 12 12 29 29 30 8 8 8 32 32 33 14 14 21 14 14 22 21 21 22 18 18 20 19 19 20 1 1 15 15 15 27 20 20 20 40 40 41 23 23 28 24 24 28 2 2 26 3 3 3 3 3 3 4 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 5 6 14 6 14 14 11 11 17 17 12 12 13 13 8 10 10 10 16 16 10 15 15 18 19 19 23 24 24 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 22 25 25 20 37 37 20 38 38 15 26 26 27 39 39 40 41 42 41 42 42 28 43 43 28 44 44 26 27 27 106.3771 102.0839 102.8511 122.9044 109.9625 110.3811 119.6238 111.5949 120.198 128.1884 106.1381 103.2964 132.3302 124.3611 120.7689 131.3198 107.7947 111.1704 120.4128 128.4131 120.5321 119.2923 120.128 118.9786 118.8861 122.1309 122.5323 119.7741 117.461 109.4101 110.8423 110.7112 109.8041 109.7889 106.2406 110.2065 109.0003 107.8575 109.2855 110.4254 110.0413 118.3481 120.4219 121.2297 118.3475 120.3461 121.3035 118.8381 121.1196 120.0062 121.1632 119.1242 119.7064 121.1676 119.2747 119.5496 122.2844 116.3401 121.3487 122.2292 118.9206 118.8493 111.797 111.2528 109.8405 108.3652 108.2337 107.1935 119.1362 120.2572 120.6005 118.4762 120.9582 120.5645 118.8238 119.8304 121.3317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 6 14 4 4 5 5 6 6 3 3 11 17 9 9 17 17 9 9 9 11 11 11 8 8 12 12 13 13 11 11 13 13 11 11 12 12 9 9 9 10 10 10 7 7 10 10 3 3 19 19 3 3 18 18 13 13 24 24 13 13 23 23 14 14 35 35 14 14 36 36 22 22 25 25 21 21 25 25 21 21 21 22 22 22 1 1 15 15 15 15 39 39 23 23 43 43 24 24 44 44 3 3 3 3 3 3 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 4 4 4 14 14 14 14 14 14 11 11 9 9 11 11 11 11 17 17 17 17 17 17 12 12 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 11 11 18 19 18 19 18 19 8 10 12 12 4 10 4 10 32 33 34 32 33 34 10 16 4 8 4 8 9 16 9 16 7 15 7 15 29 30 31 29 30 31 23 24 23 24 21 35 21 35 22 36 22 36 1 26 1 26 27 39 27 39 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 40 41 42 40 41 42 28 43 28 43 28 44 28 44 2 27 2 27 2 26 2 26 -19.6208 -149.5589 95.9756 86.3026 -94.4442 -160.7085 18.5448 -21.9869 157.2663 77.0425 -107.3978 -0.4792 -179.0309 177.2589 0.7599 -4.3339 179.1672 83.8109 -156.2586 -36.8046 -94.4756 25.4549 144.9089 0.0093 -179.3516 -176.6867 -0.6929 2.044 178.0378 0.4256 179.7222 -178.4377 0.8589 171.6324 -10.8979 -9.8641 167.6056 2.891 124.1238 -118.2389 -176.3484 -55.1155 62.5218 -40.914 133.4009 141.5849 -44.1001 179.5192 -0.2841 0.2913 -179.512 -179.3189 0.0822 -0.0903 179.3108 -6.2457 175.7045 179.3151 1.2652 -175.6073 4.0461 -1.008 178.6453 0.0654 179.1533 179.8671 -1.045 -0.4726 -179.4269 -179.8677 1.1781 -0.6056 -179.6882 177.2118 -1.8708 0.8148 179.7662 -177.0275 1.9239 10.5745 131.8822 -109.5942 -171.6334 -50.3256 68.1979 -178.5604 0.5443 -0.4 178.7046 -0.1159 -179.7445 -179.7695 0.6019 177.8446 -0.7882 -1.2568 -179.8897 -177.5798 1.0395 2.0503 -179.3304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00164 0.00184 0.00311 0.00450 0.00717 0.00842 0.01103 0.01287 0.01563 0.01663 0.01709 0.01721 0.01747 0.01919 0.01929 0.02058 0.02123 0.02188 0.02252 0.02277 0.02452 0.02476 0.02664 0.02892 0.02953 0.03131 0.03407 0.04377 0.04737 0.05148 0.05505 0.05563 0.05651 0.05882 0.05993 0.06084 0.07842 0.08928 0.10108 0.11342 0.11514 0.11762 0.11842 0.11989 0.12212 0.12477 0.12521 0.12775 0.13210 0.13880 0.14435 0.14452 0.14696 0.14784 0.15199 0.15724 0.15971 0.16041 0.16561 0.17245 0.17605 0.17828 0.18323 0.18593 0.18796 0.19170 0.19432 0.19723 0.19828 0.20095 0.20320 0.20517 0.21544 0.23028 0.24154 0.25031 0.25278 0.25879 0.26601 0.27190 0.28462 0.29565 0.30424 0.31555 0.32100 0.32465 0.33008 0.33467 0.33605 0.33639 0.33839 0.34159 0.34333 0.34541 0.34629 0.34970 0.35563 0.35783 0.35829 0.36060 0.36231 0.36275 0.36362 0.36510 0.37843 0.40095 0.41554 0.41763 0.41997 0.42352 0.45044 0.45433 0.45831 0.46276 0.46382 0.46689 0.49600 0.50830 0.50935 0.52407 0.56158 0.60578 0.62832 0.79066 2.03980 Angle between quadratic step and forces= 80.11 degrees. 1 2 0.00059679 0.00000037 0.00000032 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.31419 3.31727 3.26987 2.74740 2.73583 3.34718 2.55876 2.30872 2.56725 2.54573 2.74822 2.50560 2.64885 2.70771 2.77018 2.81993 2.85164 2.63105 2.63583 2.65333 2.64430 2.06136 2.06401 2.06337 2.05982 2.05875 2.05704 2.62605 2.04484 2.62171 2.04508 2.64407 2.64767 2.84451 2.04859 2.04789 2.62933 2.62530 2.04389 2.06198 2.06572 2.06943 2.62432 2.04230 2.62491 2.04427 1.85663 1.78170 1.79509 2.14509 1.91921 1.92651 2.08783 1.94770 2.09785 2.23731 1.85246 1.80286 2.30960 2.17051 2.10781 2.29196 1.88137 1.94029 2.10160 2.24123 2.10368 2.08204 2.09663 2.07657 2.07495 2.13159 2.13859 2.09045 2.05008 1.90957 1.93456 1.93227 1.91644 1.91618 1.85425 1.92347 1.90241 1.88247 1.90739 1.92729 1.92058 2.06556 2.10176 2.11586 2.06555 2.10044 2.11715 2.07412 2.11394 2.09450 2.11470 2.07911 2.08927 2.11477 2.08174 2.08653 2.13427 2.03052 2.11793 2.13330 2.07556 2.07431 1.95123 1.94173 1.91708 1.89133 1.88903 1.87088 2.07932 2.09888 2.10488 2.06780 2.11112 2.10425 2.07387 2.09144 2.11764 -0.34245 -2.61029 1.67509 1.50626 -1.64836 -2.80489 0.32367 -0.38374 2.74481 1.34465 -1.87445 -0.00836 -3.12468 3.09375 0.01326 -0.07564 3.12706 1.46278 -2.72723 -0.64236 -1.64891 0.44427 2.52914 0.00016 -3.13028 -3.08376 -0.01209 0.03567 3.10735 0.00743 3.13674 -3.11433 0.01499 2.99555 -0.19020 -0.17216 2.92527 0.05046 2.16637 -2.06366 -3.07786 -0.96195 1.09121 -0.71408 2.32829 2.47112 -0.76969 3.13320 -0.00496 0.00508 -3.13308 -3.12970 0.00143 -0.00158 3.12956 -0.10901 3.06662 3.12964 0.02208 -3.06492 0.07062 -0.01759 3.11795 0.00114 3.12682 3.13927 -0.01824 -0.00825 -3.13159 -3.13928 0.02056 -0.01057 -3.13615 3.09293 -0.03265 0.01422 3.13751 -3.08971 0.03358 0.18456 2.30178 -1.91278 -2.99557 -0.87835 1.19028 -3.11647 0.00950 -0.00698 3.11898 -0.00202 -3.13713 -3.13757 0.01051 3.10397 -0.01376 -0.02194 -3.13967 -3.09935 0.01814 0.03578 -3.12991 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 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-0.01053 -3.13614 3.09298 -0.03262 0.01416 3.13751 -3.08980 0.03355 0.18435 2.30154 -1.91301 -2.99576 -0.87856 1.19007 -3.11654 0.00945 -0.00705 3.11894 -0.00203 -3.13714 -3.13754 0.01054 3.10396 -0.01379 -0.02197 -3.13972 -3.09930 0.01821 0.03583 -3.12984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.003192 0.000597 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.199917e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 736 A 736 1184 764 113 113 3365.0793970088 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0676590414 0.000000 5.372452 0.000000 5.803455 6.490031 0.000000 5.429562 6.112422 1.730339 0.000000 6.256317 7.810460 1.453859 2.554683 0.000000 6.903499 6.492810 1.447738 2.477674 2.548819 0.000000 3.015047 6.728183 5.542130 4.477936 5.743400 6.731201 0.000000 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4.051281 5.838603 4.723146 10.811045 9.942682 9.422880 9.808871 9.525799 10.834258 4.725698 5.547260 2.403266 3.766634 7.276536 0.000000 4.541962 6.225634 6.542640 7.306543 6.994254 7.238516 7.217562 8.887761 9.451596 7.636783 7.777464 8.774357 6.899781 4.799814 6.154595 9.449865 9.669934 4.506063 4.119272 2.157222 3.315233 2.775429 5.098628 6.901363 1.093130 4.898408 6.778009 5.821335 10.396840 9.726631 8.913522 9.511060 9.554127 10.708034 5.426790 4.855803 3.591915 2.650264 7.818141 1.771206 0.000000 3.168241 5.083995 6.475557 6.822256 7.090389 7.244489 6.059905 8.419260 8.886012 6.842160 7.198773 8.035275 5.850515 4.738329 4.984103 8.602887 9.386079 4.373577 4.152997 2.141016 3.175495 2.872084 3.733084 5.788688 1.095093 3.452890 5.636394 4.559161 9.625169 8.703916 8.104583 9.411512 9.281088 10.362783 5.256774 4.933493 3.390229 2.864825 6.794129 1.771330 1.761214 0.000000 2.788150 2.850848 6.184163 5.897595 7.152063 6.783094 5.020409 7.657464 8.144109 5.890399 6.320365 7.211195 4.701986 4.766670 3.414273 7.810454 8.718033 4.158021 4.765822 3.337603 3.381912 4.102950 2.149263 3.854567 3.309695 1.080740 3.400337 2.150486 8.888299 7.623082 7.592047 9.061231 8.487973 9.574886 4.666872 5.601103 3.346561 4.560745 4.936098 3.386062 4.344819 2.763860 0.000000 5.621916 2.874162 5.062096 4.116604 6.383750 4.997187 5.598946 6.048258 6.867271 5.109078 4.903174 6.393606 4.670970 4.820302 3.421213 7.413758 6.734860 4.209132 5.774307 5.679807 4.716276 6.140901 3.870434 2.155562 6.575583 3.400997 1.081780 2.151253 8.289112 7.152346 7.797655 7.442187 6.137981 7.377685 3.771901 6.464792 4.695606 7.042979 2.467699 6.547839 7.607734 6.547690 4.292808 0.000000 C19H16Cl2N2O4S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,2.4111,-1.6013;4.1906,.0771,2.5382;-1.2246,-2.3713,-.0696;-1.6109,-1.0489,.9773;-2.2675,-2.4111,-1.0818;-1.001,-3.4481,.872;-.9979,3.1536,-.4421;-3.7803,-.2833,.5062;-4.4467,.8298,.1031;-2.2101,1.2506,.1663;-2.4496,-.0771,.5466;-3.5226,1.7576,-.1046;-.98,2.041,.0623;.3069,-1.8619,-.7992;.3127,1.5089,.6307;-3.9139,3.1276,-.5482;-4.5099,-1.5065,.8;1.4971,-2.1388,-.1318;.2821,-1.2099,-2.032;2.7062,-1.0795,-1.9531;2.6916,-1.7422,-.7208;1.489,-.8286,-2.6;1.5497,1.6902,-.0082;.3211,.9098,1.8953;3.9955,-.5953,-2.5607;2.7373,1.2666,.5803;1.4942,.4835,2.5053;2.6945,.6599,1.8287;-5.0015,3.1953,-.5991;-3.5278,3.8837,.139;-3.4833,3.3548,-1.5255;-4.6948,-2.0644,-.118;-3.9177,-2.1182,1.4798;-5.4508,-1.2288,1.2718;1.4846,-2.6532,.8201;-.6592,-1.0191,-2.5307;3.6248,-1.9391,-.2056;1.4867,-.3128,-3.553;-.6165,.7788,2.4183;4.8653,-.9855,-2.0298;4.0731,-.8882,-3.611;4.035,.4985,-2.5259;3.6776,1.3962,.0635;1.4765,.019,3.4821; 0.2168517 0.1306659 0.1142444 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 736 RedAO= T EigKep= 1.13D-06 NBF= 736 NBsUse= 731 1.00D-06 EigRej= 8.40D-07 NBFU= 731 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2463.00461379402 -2463.00461379432 -0.000000000301 -2463.00461379 2 2.455746709209e+03 -1.253059401724e+04 4.246830956273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548565581 LenY= 7547981121 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13568 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.33% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.98D-14 1.00D-09 XBig12= 4.25D+02 6.05D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.98D-14 1.00D-09 XBig12= 1.34D+02 1.91D+00. 132 vectors produced by pass 2 Test12= 6.98D-14 1.00D-09 XBig12= 1.31D+00 7.26D-02. 132 vectors produced by pass 3 Test12= 6.98D-14 1.00D-09 XBig12= 9.01D-03 5.78D-03. 132 vectors produced by pass 4 Test12= 6.98D-14 1.00D-09 XBig12= 2.89D-05 4.15D-04. 129 vectors produced by pass 5 Test12= 6.98D-14 1.00D-09 XBig12= 5.68D-08 1.74D-05. 73 vectors produced by pass 6 Test12= 6.98D-14 1.00D-09 XBig12= 9.01D-11 5.12D-07. 6 vectors produced by pass 7 Test12= 6.98D-14 1.00D-09 XBig12= 1.31D-13 2.75D-08. 3 vectors produced by pass 8 Test12= 6.98D-14 1.00D-09 XBig12= 1.95D-16 1.55D-09. 1 vectors produced by pass 9 Test12= 6.98D-14 1.00D-09 XBig12= 1.25D-16 1.33D-09. 1 vectors produced by pass 10 Test12= 6.98D-14 1.00D-09 XBig12= 1.46D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 873 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.788 -6.524 254.234 -1.309 -35.886 245.612 545.731 -2.313 418.912 8.331 -101.338 439.417 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63283.500S 2024-09-19T14:35:24.000 -101.57479 -101.56567 -89.10564 -19.20673 -19.16120 -19.15924 -19.11667 -14.41310 -14.34333 -10.29574 -10.27998 -10.26690 -10.26464 -10.24265 -10.22245 -10.22244 -10.21947 -10.21937 -10.21910 -10.21717 -10.21350 -10.21234 -10.20860 -10.20806 -10.20723 -10.19549 -10.19238 -10.16576 -9.48947 -9.48067 -8.16737 -7.25403 -7.24541 -7.24436 -7.24390 -7.23554 -7.23482 -6.13132 -6.12924 -6.12754 -1.17770 -1.10253 -1.05994 -1.05650 -1.05337 -0.92842 -0.90655 -0.89146 -0.87085 -0.84988 -0.82878 -0.81351 -0.78997 -0.78036 -0.76499 -0.75236 -0.74845 -0.70940 -0.69139 -0.65503 -0.65215 -0.64711 -0.63772 -0.61974 -0.59755 -0.58401 -0.56399 -0.55114 -0.53337 -0.52099 -0.51416 -0.51025 -0.50016 -0.49308 -0.49191 -0.49035 -0.47766 -0.47386 -0.46490 -0.46241 -0.45920 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23.86490 23.89266 23.91306 23.91991 23.93816 23.95179 23.95442 23.98507 23.99082 24.03562 24.03672 24.05146 24.06253 24.08006 24.14182 24.16351 25.94119 26.13421 26.16941 26.35097 26.73563 26.91352 35.52495 35.58312 49.87641 49.90745 49.95846 50.03435 189.33762 215.78247 215.88393 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.333933 0.268145 0.466076 -0.058600 -0.063300 -0.021872 -0.153360 0.089699 -0.013522 0.913972 -0.354394 0.039500 -1.515519 -0.247849 1.424130 -0.521976 -0.287491 0.083241 -0.359332 0.169641 -0.366892 -0.485548 1.313035 -1.399038 -0.457784 -0.863876 -0.870721 0.981647 0.156352 0.165446 0.171130 0.202550 0.192857 0.180069 0.160144 0.170809 0.134074 0.133367 0.151901 0.148610 0.162662 0.186026 0.158323 0.151603 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 24 25 26 27 28 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C -0.333933 0.268145 0.466076 -0.058600 -0.063300 -0.021872 -0.153360 0.089699 -0.013522 0.913972 -0.354394 0.039500 -1.515519 -0.247849 1.424130 -0.029048 0.287986 0.243386 -0.188524 0.169641 -0.232819 -0.352181 1.313035 -1.247137 0.039513 -0.705553 -0.719118 0.981647 0.00000 1.11283929e+00 -6.07004782e-01 -1.30454898e-01 3.62788358e+02 -6.52424371e+00 2.54234380e+02 -1.30947502e+00 -3.58863463e+01 2.45612170e+02 -2.4160 -0.0021 -0.0018 0.0016 1.6413 3.1217 17.2428 27.9970 35.4538 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2325 27.9928 35.4502 45.1205 68.5951 72.1348 74.5556 85.8198 88.9058 114.5306 145.3446 150.3559 162.1090 165.2312 169.6503 178.6557 185.1335 190.0032 201.9933 222.0768 241.5471 268.2733 270.5187 290.0005 309.1157 321.3359 343.4037 351.6272 370.5644 374.3145 402.8189 413.6828 419.5047 432.3168 445.7207 472.6215 477.2693 525.3159 535.2865 541.6531 568.7545 582.7035 619.2454 623.2751 645.0061 656.1003 667.9296 681.0195 698.5522 709.9896 726.9389 756.1742 793.0489 800.0363 816.7457 825.3266 845.7426 847.9305 883.1462 913.7970 937.9280 973.7266 982.1071 994.0019 1015.1424 1022.4760 1033.5771 1056.6177 1061.2825 1062.0696 1076.6616 1084.1371 1121.6554 1134.9668 1144.2150 1148.0257 1153.8244 1177.0589 1211.0773 1222.2119 1232.0309 1283.4253 1295.8956 1303.2491 1333.2603 1336.8220 1338.9277 1351.9171 1404.5124 1408.5851 1414.5946 1422.4500 1436.5783 1443.1951 1469.5678 1473.1293 1485.5506 1485.9166 1493.5720 1494.6828 1497.9534 1502.3469 1524.1366 1529.9339 1563.8618 1586.8124 1613.7988 1619.8321 1635.4123 1697.8198 3024.2819 3041.8177 3059.5870 3079.5545 3098.5865 3110.4703 3125.3120 3136.1823 3153.1505 3174.7532 3178.9106 3197.5260 3206.6680 3207.6286 3211.3936 3214.2791 6.0473 12.0627 7.5857 7.9029 4.1910 1.0752 4.1932 5.4230 7.4129 5.7148 4.2780 4.2859 1.2197 1.1832 4.6658 4.7582 7.1403 5.5233 4.3531 11.5231 7.3378 5.0097 5.7231 7.6630 6.3103 4.2643 4.6328 4.3605 8.5492 6.3680 9.4340 2.9001 7.9878 5.2253 4.2705 4.2927 4.7287 7.1262 7.7304 8.8932 7.2781 5.2934 4.4739 4.8592 6.9524 6.7895 5.9363 7.1632 8.3808 3.5945 5.8916 8.8194 4.0163 8.6091 4.7215 1.3782 1.6089 1.2726 1.3986 6.9579 6.2721 1.2824 1.3438 1.3686 1.4289 1.6848 3.7629 2.6363 1.5503 1.5962 3.2750 3.4596 3.7294 3.4970 3.7182 1.6341 1.3437 1.4169 3.4227 1.1918 3.1842 3.6416 1.4438 8.1526 6.9590 6.7212 1.5182 6.1638 2.8059 1.8621 1.2464 2.1690 2.4041 1.5481 1.1122 1.4781 1.1646 1.0759 1.3328 2.0407 1.1597 3.0022 2.1954 2.0272 6.3373 7.1936 6.0023 5.9642 5.4005 12.6217 1.0384 1.0347 1.0313 1.0978 1.0995 1.1021 1.1045 1.1055 1.1062 1.0901 1.0899 1.0884 1.0936 1.0942 1.0950 1.0929 0.0011 0.0056 0.0056 0.0095 0.0116 0.0033 0.0137 0.0235 0.0345 0.0442 0.0532 0.0571 0.0189 0.0190 0.0791 0.0895 0.1442 0.1175 0.1046 0.3348 0.2522 0.2124 0.2468 0.3797 0.3553 0.2594 0.3219 0.3177 0.6917 0.5257 0.9019 0.2924 0.8282 0.5754 0.4999 0.5650 0.6346 1.1586 1.3050 1.5373 1.3871 1.0590 1.0108 1.1122 1.7042 1.7220 1.5604 1.9574 2.4095 1.0676 1.8343 2.9712 1.4883 3.2466 1.8557 0.5531 0.6780 0.5391 0.6427 3.4232 3.2509 0.7164 0.7637 0.7967 0.8676 1.0378 2.3684 1.7341 1.0288 1.0608 2.2368 2.3958 2.7645 2.6541 2.8681 1.2689 1.0540 1.1566 2.9578 1.0489 2.8477 3.5341 1.4285 8.1584 7.2883 7.0770 1.6036 6.6375 3.2612 2.1768 1.4695 2.5858 2.9232 1.8998 1.4152 1.8899 1.5142 1.3997 1.7518 2.6862 1.5332 3.9924 3.0047 2.7957 9.1317 10.6721 9.2101 9.2202 8.5102 21.4364 5.5958 5.6406 5.6878 6.1342 6.2198 6.2823 6.3564 6.4064 6.4798 6.4737 6.4895 6.5567 6.6256 6.6332 6.6535 6.6529 1.0252 0.6285 0.1179 1.3583 0.6169 0.3259 0.0523 0.2861 0.9748 0.6902 0.7415 0.1855 0.2407 0.9039 0.6598 3.2433 0.3128 1.3689 1.8790 0.8057 1.6250 2.5513 3.0145 1.2610 0.9960 2.5957 4.8241 0.5105 0.2348 1.8361 6.9425 0.0664 4.0278 0.3896 3.7994 1.0837 9.7324 38.2204 8.7022 36.6864 137.9758 70.0563 29.6110 27.6878 0.1588 91.4068 3.5656 6.1687 25.0718 5.0985 31.2956 20.0042 18.6354 49.9869 10.5292 23.5571 17.1928 3.7909 16.8535 62.0832 92.6175 1.2633 1.0342 0.1689 2.5301 12.1900 5.5056 31.2895 1.7941 11.6554 17.0414 29.3575 60.8115 51.8713 98.6201 82.5242 5.6241 3.2503 15.9916 3.3063 1.4051 46.4556 6.3044 0.5196 40.3497 66.4367 8.8298 94.9115 15.1346 83.6168 7.3211 38.3807 7.7577 75.7874 14.4581 25.9210 30.3701 6.0513 11.3949 81.7997 15.7294 80.6613 3.7485 69.2935 177.2845 35.7972 1.3574 102.9431 26.2207 228.8809 13.2316 14.0118 22.2489 12.2895 6.9662 10.2676 15.4932 3.6396 4.6512 3.9760 2.8535 0.7468 0.5178 2.3655 0.3272 0.2619 -0.09 -0.01 -0.06 0.02 0.03 -0.10 -0.02 0.03 -0.08 0.02 0.01 -0.04 0.01 0.12 -0.12 -0.11 -0.02 -0.11 -0.05 0.04 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrazolynate CONF37 gas Redundant internal coordinates found in file. (old form). 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,2.4111,-1.6013;4.1906,.0771,2.5382;-1.2246,-2.3713,-.0696;-1.6109,-1.0489,.9773;-2.2675,-2.4111,-1.0818;-1.001,-3.4481,.872;-.9979,3.1536,-.4421;-3.7803,-.2833,.5062;-4.4467,.8298,.1031;-2.2101,1.2506,.1663;-2.4496,-.0771,.5466;-3.5226,1.7576,-.1046;-.98,2.041,.0623;.3069,-1.8619,-.7992;.3127,1.5089,.6307;-3.9139,3.1276,-.5482;-4.5099,-1.5065,.8;1.4971,-2.1388,-.1318;.2821,-1.2099,-2.032;2.7062,-1.0795,-1.9531;2.6916,-1.7422,-.7208;1.489,-.8286,-2.6;1.5497,1.6902,-.0082;.3211,.9098,1.8953;3.9955,-.5953,-2.5607;2.7373,1.2666,.5803;1.4942,.4835,2.5053;2.6945,.6599,1.8287;-5.0015,3.1953,-.5991;-3.5278,3.8837,.139;-3.4833,3.3548,-1.5255;-4.6948,-2.0644,-.118;-3.9177,-2.1182,1.4798;-5.4508,-1.2288,1.2718;1.4846,-2.6532,.8201;-.6592,-1.0191,-2.5307;3.6248,-1.9391,-.2056;1.4867,-.3128,-3.553;-.6165,.7788,2.4183;4.8653,-.9855,-2.0298;4.0731,-.8882,-3.611;4.035,.4985,-2.5259;3.6776,1.3962,.0635;1.4765,.019,3.4821; 0.2168517 0.1306659 0.1142444 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 736 RedAO= T EigKep= 1.13D-06 NBF= 736 NBsUse= 731 1.00D-06 EigRej= 8.40D-07 NBFU= 731 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 758 759 759 759 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2463.00461379463 -2463.00461379446 0.000000000172 -2463.00461379 2 2.455746709220e+03 -1.253059401727e+04 4.246830956288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548565581 LenY= 7547981121 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.86407 0.86664 0.87092 0.87610 0.88196 0.88487 0.89204 0.89409 0.89878 0.90279 0.91109 0.92020 0.92157 0.92738 0.93141 0.93414 0.93923 0.94082 0.94811 0.95587 0.96034 0.96654 0.97182 0.97930 0.98673 0.99570 1.00093 1.00340 1.01121 1.01947 1.02515 1.03172 1.04410 1.05124 1.05482 1.06008 1.06657 1.07707 1.08547 1.08869 1.09403 1.09861 1.10410 1.11163 1.11945 1.13197 1.13532 1.13904 1.15455 1.16154 1.16457 1.17241 1.18869 1.19448 1.19824 1.20440 1.21106 1.22183 1.22893 1.23600 1.24390 1.24543 1.25094 1.25601 1.26535 1.27017 1.28092 1.29608 1.30677 1.31631 1.31795 1.32841 1.33983 1.34951 1.35160 1.36796 1.38284 1.38856 1.39757 1.40039 1.42158 1.43371 1.45050 1.45590 1.46859 1.47018 1.47717 1.48221 1.49628 1.50307 1.51011 1.51687 1.52342 1.53067 1.53756 1.54878 1.55148 1.55741 1.55965 1.56778 1.57786 1.58352 1.58458 1.58883 1.59494 1.60191 1.60920 1.61448 1.62755 1.63348 1.63823 1.64225 1.64891 1.65781 1.67267 1.67949 1.68058 1.69251 1.69777 1.70549 1.71313 1.72579 1.73443 1.74861 1.75861 1.76332 1.76526 1.77709 1.78405 1.80171 1.80408 1.80867 1.81119 1.81562 1.84086 1.85837 1.86396 1.88034 1.88342 1.88889 1.90226 1.90882 1.91312 1.91694 1.92958 1.93490 1.94066 1.94419 1.95005 1.97064 1.97457 1.97705 1.98320 1.99031 1.99225 2.00227 2.01411 2.01907 2.02700 2.03118 2.03816 2.04561 2.05848 2.06804 2.07375 2.07681 2.09202 2.09947 2.10423 2.11884 2.13594 2.14618 2.15763 2.16563 2.17567 2.18795 2.19779 2.22118 2.23046 2.23325 2.25042 2.27890 2.28502 2.31589 2.32391 2.34243 2.34436 2.35933 2.36381 2.37508 2.39995 2.41263 2.42677 2.42861 2.43949 2.45713 2.46444 2.47821 2.48397 2.48741 2.49773 2.50849 2.52427 2.52971 2.53330 2.55723 2.56468 2.57705 2.58116 2.58843 2.59234 2.59921 2.60600 2.61352 2.62225 2.63615 2.64707 2.65466 2.66504 2.67966 2.69008 2.69396 2.70606 2.71490 2.72248 2.73352 2.74098 2.74989 2.76159 2.76975 2.77850 2.78477 2.78805 2.79229 2.80476 2.81055 2.81689 2.82835 2.83201 2.84110 2.84621 2.85313 2.85599 2.86716 2.87645 2.88375 2.89084 2.90101 2.91001 2.91528 2.92051 2.92698 2.94368 2.95386 2.96012 2.96377 2.97087 2.98314 2.98957 2.99923 3.00938 3.01989 3.02873 3.04324 3.05801 3.06740 3.07559 3.10015 3.10913 3.11633 3.13701 3.14242 3.16416 3.18797 3.19072 3.20463 3.23623 3.24462 3.26586 3.29174 3.31002 3.33371 3.36226 3.37616 3.38159 3.39211 3.42162 3.46059 3.46935 3.48698 3.52219 3.52760 3.55584 3.59500 3.60311 3.60384 3.63994 3.67035 3.71989 3.74080 3.76432 3.78127 3.78823 3.80977 3.81748 3.82383 3.82586 3.86123 3.88342 3.90339 3.91294 3.98240 4.00982 4.03806 4.06930 4.13659 4.14055 4.14962 4.23037 4.23621 4.30508 4.31245 4.47680 4.62002 4.81399 4.81590 4.98789 5.02654 5.07676 5.09399 5.10508 5.12952 5.14106 5.19173 5.25251 5.29709 5.32080 5.44108 5.72825 5.79636 8.21587 9.78630 9.87251 17.34184 17.45473 17.57723 23.53829 23.61849 23.72750 23.86490 23.89266 23.91306 23.91991 23.93816 23.95179 23.95442 23.98507 23.99082 24.03562 24.03672 24.05146 24.06253 24.08006 24.14182 24.16351 25.94119 26.13421 26.16941 26.35097 26.73563 26.91352 35.52495 35.58312 49.87641 49.90745 49.95846 50.03435 189.33762 215.78247 215.88393 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.333933 0.268145 0.466076 -0.058600 -0.063300 -0.021872 -0.153360 0.089699 -0.013522 0.913972 -0.354394 0.039500 -1.515519 -0.247849 1.424130 -0.521976 -0.287491 0.083241 -0.359332 0.169641 -0.366892 -0.485548 1.313035 -1.399038 -0.457784 -0.863876 -0.870721 0.981647 0.156352 0.165446 0.171130 0.202550 0.192857 0.180069 0.160144 0.170809 0.134074 0.133367 0.151901 0.148610 0.162662 0.186026 0.158323 0.151603 -0.00000 2.8286 -1.5429 -0.3316 3.2390 -177.0689 -203.6625 -175.4031 -1.9545 -11.3973 1.6155 8.3093 -18.2843 9.9750 -1.9545 -11.3973 1.6155 29.2810 -3.2287 -13.3630 -0.5907 -35.4421 -7.6610 3.2571 0.6394 5.7255 5.6513 -7782.2354 -4038.2818 -2326.9914 168.7740 -178.5217 -21.3918 -3.5435 -45.5822 -63.2783 -1846.6074 -1690.5684 -1066.5202 -80.1715 9.4046 -2.6717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction pyrazolynate CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2463.0046138 RMSD=1.702e-09 Dipole=-1.2399717,-0.2912069,0.0394071 Quadrupole=5.0757985,-10.7704943,5.6946959,-0.8035538,-9.4290997,-6.1388044 PG=C01 [X(C19H16Cl2N2O4S1)] 0 -0.7321358128 1.9074042238 2.8373622619 0 -3.8656404206 2.0722856302 -1.523509372 0 0.6293084803 -2.5269758596 -0.6501630653 0 1.3720162119 -1.0612556314 -1.1924944804 0 1.628105076 -3.2229195162 0.1446794808 0 0.0880325321 -3.0655995025 -1.8801430332 0 2.0347599554 2.2902387183 1.7023579013 0 3.6764964922 -1.1384225348 -0.7476000836 0 4.6447742874 -0.4816282835 -0.0571927575 0 2.6286960224 0.5107228061 0.3088909257 0 2.4640682764 -0.5860988476 -0.5482391829 0 4.0355414161 0.508318782 0.5806743606 0 1.6853114453 1.4996383447 0.8389670491 0 -0.6763150037 -1.9437297109 0.3950616596 0 0.2862128929 1.5871410618 0.2803793854 0 4.8165562622 1.4507100439 1.4343193821 0 4.012213408 -2.3058254322 -1.5472472013 0 -1.9039862242 -1.6197246254 -0.1761771193 0 -0.4455664665 -1.8389858601 1.7666716025 0 -2.7261731736 -1.0480959289 2.0370547662 0 -2.9222689204 -1.1731048049 0.6573351387 0 -1.4804851122 -1.3945841455 2.5767291921 0 -0.8351329047 1.8354525113 1.0880741742 0 0.0861754595 1.5369156513 -1.1036415304 0 -3.8091368781 -0.5056186816 2.930750486 0 -2.1022509454 1.9988092238 0.5370178458 0 -1.1681967429 1.7022718876 -1.677423519 0 -2.255264342 1.9220949305 -0.8411239347 0 5.8768395519 1.2019475534 1.3725701599 0 4.6597369586 2.4838584293 1.1165650629 0 4.4840983711 1.396861229 2.4729702034 0 4.037664505 -3.1970459543 -0.9201898879 0 3.2580363683 -2.4331486722 -2.3230649 0 4.9869014457 -2.1315747722 -1.9995029479 0 -2.0551175556 -1.7188302948 -1.2430605427 0 0.5167993774 -2.1092055875 2.1814172591 0 -3.8789362942 -0.9041506024 0.2241418781 0 -1.3147733171 -1.2986196867 3.6433722672 0 0.9374387949 1.3691648191 -1.7494138263 0 -4.7619176794 -0.4190037903 2.4060365008 0 -3.9553253862 -1.1421190355 3.8073515052 0 -3.5272334031 0.4877592966 3.2953871258 0 -2.9565808169 2.1684972162 1.1768033325 0 -1.3000059102 1.6554560904 -2.7501223085 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H16Cl2N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7321,1.9074,2.8374;-3.8656,2.0723,-1.5235;.6293,-2.527,-.6502;1.372,-1.0613,-1.1925;1.6281,-3.2229,.1447;.088,-3.0656,-1.8801;2.0348,2.2902,1.7024;3.6765,-1.1384,-.7476;4.6448,-.4816,-.0572;2.6287,.5107,.3089;2.4641,-.5861,-.5482;4.0355,.5083,.5807;1.6853,1.4996,.839;-.6763,-1.9437,.3951;.2862,1.5871,.2804;4.8166,1.4507,1.4343;4.0122,-2.3058,-1.5472;-1.904,-1.6197,-.1762;-.4456,-1.839,1.7667;-2.7262,-1.0481,2.0371;-2.9223,-1.1731,.6573;-1.4805,-1.3946,2.5767;-.8351,1.8355,1.0881;.0862,1.5369,-1.1036;-3.8091,-.5056,2.9308;-2.1023,1.9988,.537;-1.1682,1.7023,-1.6774;-2.2553,1.9221,-.8411;5.8768,1.2019,1.3726;4.6597,2.4839,1.1166;4.4841,1.3969,2.473;4.0377,-3.197,-.9202;3.258,-2.4331,-2.3231;4.9869,-2.1316,-1.9995;-2.0551,-1.7188,-1.2431;.5168,-2.1092,2.1814;-3.8789,-.9042,.2241;-1.3148,-1.2986,3.6434;.9374,1.3692,-1.7494;-4.7619,-.419,2.406;-3.9553,-1.1421,3.8074;-3.5272,.4878,3.2954;-2.9566,2.1685,1.1768;-1.3,1.6555,-2.7501; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrazolynate CONF37 gas Redundant internal coordinates found in file. (old form). 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 736 A 736 1184 764 113 113 3365.0793970088 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0676590414 0.000000 5.372452 0.000000 5.803455 6.490031 0.000000 5.429562 6.112422 1.730339 0.000000 6.256317 7.810460 1.453859 2.554683 0.000000 6.903499 6.492810 1.447738 2.477674 2.548819 0.000000 3.015047 6.728183 5.542130 4.477936 5.743400 6.731201 0.000000 6.447097 8.233742 3.350064 2.348300 3.055683 4.227734 4.522534 0.000000 6.557216 9.005538 4.545220 3.512239 4.081142 5.546526 4.194215 1.358530 0.000000 4.431600 6.926224 3.760977 2.510880 3.868880 4.902746 2.336918 2.221202 2.276697 0.000000 5.281626 6.934217 2.672777 1.354037 2.851630 3.683400 3.677337 1.347141 2.237749 1.401710 0.000000 5.457181 8.324798 4.725505 3.563995 4.461836 5.866118 2.904572 2.145922 1.325909 1.432859 2.222999 0.000000 3.162895 6.059892 4.421117 3.283773 4.773663 5.548536 1.221723 3.666249 3.672457 1.465916 2.623186 2.563788 0.000000 4.560612 5.475499 1.771249 2.737655 2.647521 2.649410 5.194751 4.571779 5.536810 4.117628 3.548941 5.314940 4.198942 0.000000 2.770878 4.552721 4.231971 3.219058 4.995575 5.133725 2.360887 4.469839 4.836406 2.578123 3.186320 3.912991 1.509024 3.661511 0.000000 5.741523 9.193239 6.140040 5.007492 5.802776 7.330870 2.918055 3.572690 2.447049 2.633799 3.689624 1.492245 3.187716 6.540177 4.676986 0.000000 7.712649 9.012713 3.506810 2.940314 3.063927 4.010894 5.966076 1.454294 2.438871 3.645862 2.520363 3.528173 5.058660 5.087826 5.690210 4.862948 0.000000 4.784902 4.392531 2.732279 3.475195 3.892153 2.993692 5.859217 5.630272 6.647984 5.031829 4.504077 6.354477 4.862510 1.392289 3.910167 7.562206 6.111627 0.000000 3.906909 6.149816 2.733089 3.558811 2.974264 3.884400 4.817328 4.878909 5.574986 4.134894 3.923584 5.195840 4.067885 1.394823 3.805642 6.214700 5.574208 2.439206 0.000000 3.653992 4.869577 4.546150 5.217789 5.222134 5.228242 5.824344 6.982596 7.683595 5.838758 5.816854 7.089729 5.233313 2.774927 4.370910 7.968694 7.735306 2.429227 2.428946 0.000000 4.363340 4.022262 4.019480 4.677100 5.017017 4.368323 6.136689 6.746759 7.632092 5.811188 5.550731 7.158505 5.329760 2.388924 4.249166 8.208381 7.364121 1.389644 2.794294 1.399181 0.000000 3.395745 5.875382 4.018255 4.738662 4.349829 5.011612 5.167145 6.140948 6.729772 5.065437 5.096918 6.166995 4.628024 2.389126 4.157539 7.003822 6.928729 2.794376 1.387351 1.401086 2.410781 0.000000 1.753794 4.007547 4.919028 4.296908 5.704793 5.803694 2.969926 5.706876 6.058868 3.789478 4.407512 5.073678 2.554890 3.845479 1.404082 5.675342 6.898686 3.831322 3.756828 3.576514 3.686881 3.614652 0.000000 4.042079 4.009957 4.125027 2.900306 5.156732 4.667559 3.498301 4.491615 5.094153 3.084271 3.235744 4.415022 2.516417 3.865539 1.399304 5.368909 5.511553 3.845167 4.462976 4.945257 4.415426 4.959158 2.396153 0.000000 3.911437 5.146767 6.050506 6.644865 6.686517 6.699711 6.593701 8.364533 8.966437 7.025154 7.173768 8.251661 6.211729 4.279305 5.308107 8.970458 9.190578 3.811014 3.800862 1.505252 2.529919 2.517580 4.209604 5.968394 0.000000 2.679021 2.713064 5.417891 4.942241 6.429303 6.023972 4.307877 6.699730 7.213044 4.964706 5.358246 6.316325 3.832228 4.194885 2.437231 6.998247 7.762778 3.693473 4.357215 3.452973 3.278406 4.007759 1.391379 2.773864 3.862069 0.000000 4.540432 2.727050 4.708803 3.784828 5.949527 4.934755 4.693353 5.692554 6.417570 4.447654 4.439037 5.796846 3.809959 4.222614 2.441630 6.750074 6.551217 3.718977 4.992444 4.877414 4.098251 5.271229 2.788664 1.389251 5.751923 2.421599 0.000000 3.981381 1.755425 5.305795 4.709672 6.521008 5.607825 5.000914 6.675425 7.348671 5.212252 5.352468 6.602614 4.304569 4.354978 2.798048 7.443822 7.593102 3.620778 4.921517 4.162656 3.502933 4.825180 2.397099 2.387387 4.747141 1.388731 1.389041 0.000000 6.806015 10.201014 6.747807 5.656419 6.256110 7.893186 4.006833 3.848891 2.529157 3.487068 4.305070 2.120990 4.235830 7.334483 5.709322 1.090824 4.930176 8.420315 7.026764 8.917178 9.142032 7.894441 6.747803 6.306791 9.958004 8.062197 7.693200 8.458733 0.000000 5.689089 8.934285 6.668894 5.358050 6.534728 7.789559 2.696506 4.190799 3.189364 2.944610 4.125187 2.139990 3.145307 6.971195 4.542138 1.092225 5.518719 7.848123 6.721142 8.238548 8.430367 7.407883 5.533068 5.171410 9.162427 6.804089 6.510151 7.208701 1.786105 0.000000 5.253811 9.281497 6.325335 5.400280 5.909315 7.628142 2.718681 4.177554 3.155355 2.985130 4.140092 2.138105 3.242489 6.489000 4.739821 1.091890 5.485865 7.544892 5.938953 7.625999 8.047082 6.586288 5.514029 5.670405 8.520959 6.891317 7.019080 7.528486 1.785665 1.747068 0.000000 7.932566 9.517987 3.484078 3.426577 2.634500 4.066741 6.403099 2.097179 2.913218 4.152515 3.071091 3.997790 5.539589 5.051959 6.197032 5.268019 1.090010 6.192311 5.400270 7.688484 7.417924 6.776967 7.287202 6.169142 9.145809 8.174285 7.188721 8.112509 5.290601 6.066961 5.728597 0.000000 7.835297 8.466699 3.117309 2.591785 3.061074 3.262683 6.325411 2.081709 3.296309 3.998705 2.681788 4.205763 5.285709 4.806960 5.636700 5.624169 1.089444 5.649537 5.549383 7.532581 6.976150 6.894939 6.827215 5.225811 9.014593 7.520306 6.091806 7.180584 5.807734 6.162206 6.258926 1.777475 0.000000 8.509759 9.811550 4.578829 3.855417 4.131593 4.988543 6.478530 2.066585 2.571370 4.227476 3.295353 3.812012 5.669490 6.151524 6.412736 4.965170 1.088538 7.146387 6.616750 8.772642 8.398359 7.956893 7.691978 6.186882 10.213786 8.587787 7.258605 8.379919 4.824442 5.578453 5.718889 1.789189 1.784549 0.000000 5.616913 4.210606 2.865444 3.490015 4.213578 2.610125 6.440126 5.782193 6.915598 5.414570 4.710509 6.736641 5.355762 2.152933 4.328065 8.027095 6.103245 1.082083 3.415198 3.414580 2.158998 3.876355 4.422158 3.899289 4.687128 4.122104 3.560792 3.668508 8.848074 8.265573 8.141116 6.277847 5.468662 7.094547 0.000000 4.257142 7.100502 2.864444 3.634952 2.573647 4.194616 4.678548 4.416475 4.969966 3.851037 3.682762 4.668550 4.023847 2.154523 4.162943 5.631968 5.114638 3.414388 1.082211 3.415211 3.876377 2.157800 4.310852 4.926586 4.674047 5.141912 5.679544 5.750781 6.352008 6.276470 5.302544 4.816623 5.282961 6.120654 4.300488 0.000000 4.963478 3.451613 4.870548 5.440960 5.975827 4.983645 6.881936 7.621268 8.538812 6.660205 6.397768 8.047431 6.092378 3.371457 4.853675 9.089636 8.208091 2.138394 3.878317 2.153192 1.084069 3.395256 4.185277 4.841893 2.736682 3.417847 4.213965 3.429106 10.046377 9.229516 8.960593 8.321024 7.730619 9.222486 2.478447 4.960401 0.000000 3.356741 6.675821 4.870601 5.537218 4.960274 5.966515 5.278903 6.649743 7.062426 5.472060 5.688316 6.424252 4.969451 3.372731 4.711740 7.073325 7.505583 3.878046 2.137644 2.152921 3.393555 1.083696 4.072102 5.704126 2.712661 4.598108 6.110458 5.600735 7.945356 7.509106 6.500952 7.285514 7.602376 8.499821 4.960031 2.479722 4.292048 0.000000 4.910773 4.859525 4.059952 2.531000 5.015162 4.517269 3.737274 3.846305 4.475867 2.798909 2.756170 3.970970 2.697416 4.263596 2.142818 5.019000 4.795901 4.413868 4.956591 5.796770 5.210846 5.674520 3.377984 1.081578 6.924502 3.855377 2.133036 3.365126 5.845719 4.828238 5.514353 5.581155 4.491307 5.358719 4.329838 5.265684 5.679820 6.424303 0.000000 4.673046 4.738266 6.545932 7.140522 7.335398 6.992698 7.350509 9.037136 9.724056 7.738448 7.808363 9.032561 6.906783 4.802183 5.833237 9.807509 9.806830 4.034517 4.588684 2.162443 2.647817 3.427637 4.715850 6.296624 1.091155 4.051281 5.838603 4.723146 10.811045 9.942682 9.422880 9.808871 9.525799 10.834258 4.725698 5.547260 2.403266 3.766634 7.276536 0.000000 4.541962 6.225634 6.542640 7.306543 6.994254 7.238516 7.217562 8.887761 9.451596 7.636783 7.777464 8.774357 6.899781 4.799814 6.154595 9.449865 9.669934 4.506063 4.119272 2.157222 3.315233 2.775429 5.098628 6.901363 1.093130 4.898408 6.778009 5.821335 10.396840 9.726631 8.913522 9.511060 9.554127 10.708034 5.426790 4.855803 3.591915 2.650264 7.818141 1.771206 0.000000 3.168241 5.083995 6.475557 6.822256 7.090389 7.244489 6.059905 8.419260 8.886012 6.842160 7.198773 8.035275 5.850515 4.738329 4.984103 8.602887 9.386079 4.373577 4.152997 2.141016 3.175495 2.872084 3.733084 5.788688 1.095093 3.452890 5.636394 4.559161 9.625169 8.703916 8.104583 9.411512 9.281088 10.362783 5.256774 4.933493 3.390229 2.864825 6.794129 1.771330 1.761214 0.000000 2.788150 2.850848 6.184163 5.897595 7.152063 6.783094 5.020409 7.657464 8.144109 5.890399 6.320365 7.211195 4.701986 4.766670 3.414273 7.810454 8.718033 4.158021 4.765822 3.337603 3.381912 4.102950 2.149263 3.854567 3.309695 1.080740 3.400337 2.150486 8.888299 7.623082 7.592047 9.061231 8.487973 9.574886 4.666872 5.601103 3.346561 4.560745 4.936098 3.386062 4.344819 2.763860 0.000000 5.621916 2.874162 5.062096 4.116604 6.383750 4.997187 5.598946 6.048258 6.867271 5.109078 4.903174 6.393606 4.670970 4.820302 3.421213 7.413758 6.734860 4.209132 5.774307 5.679807 4.716276 6.140901 3.870434 2.155562 6.575583 3.400997 1.081780 2.151253 8.289112 7.152346 7.797655 7.442187 6.137981 7.377685 3.771901 6.464792 4.695606 7.042979 2.467699 6.547839 7.607734 6.547690 4.292808 0.000000 C19H16Cl2N2O4S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,2.4111,-1.6013;4.1906,.0771,2.5382;-1.2246,-2.3713,-.0696;-1.6109,-1.0489,.9773;-2.2675,-2.4111,-1.0818;-1.001,-3.4481,.872;-.9979,3.1536,-.4421;-3.7803,-.2833,.5062;-4.4467,.8298,.1031;-2.2101,1.2506,.1663;-2.4496,-.0771,.5466;-3.5226,1.7576,-.1046;-.98,2.041,.0623;.3069,-1.8619,-.7992;.3127,1.5089,.6307;-3.9139,3.1276,-.5482;-4.5099,-1.5065,.8;1.4971,-2.1388,-.1318;.2821,-1.2099,-2.032;2.7062,-1.0795,-1.9531;2.6916,-1.7422,-.7208;1.489,-.8286,-2.6;1.5497,1.6902,-.0082;.3211,.9098,1.8953;3.9955,-.5953,-2.5607;2.7373,1.2666,.5803;1.4942,.4835,2.5053;2.6945,.6599,1.8287;-5.0015,3.1953,-.5991;-3.5278,3.8837,.139;-3.4833,3.3548,-1.5255;-4.6948,-2.0644,-.118;-3.9177,-2.1182,1.4798;-5.4508,-1.2288,1.2718;1.4846,-2.6532,.8201;-.6592,-1.0191,-2.5307;3.6248,-1.9391,-.2056;1.4867,-.3128,-3.553;-.6165,.7788,2.4183;4.8653,-.9855,-2.0298;4.0731,-.8882,-3.611;4.035,.4985,-2.5259;3.6776,1.3962,.0635;1.4765,.019,3.4821; 0.2168517 0.1306659 0.1142444 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 736 RedAO= T EigKep= 1.13D-06 NBF= 736 NBsUse= 731 1.00D-06 EigRej= 8.40D-07 NBFU= 731 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 758 759 759 759 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2463.00461379464 -2463.00461379455 0.000000000088 -2463.00461379 2 2.455746709220e+03 -1.253059401727e+04 4.246830956288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548565581 LenY= 7547981121 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6816 336.77 0.0021 0.000 110 114 -0.28660 110 115 -0.22325 112 114 0.44006 112 115 0.31698 113 114 -0.15418 113 115 -0.10380 -2462.86931839 2 Singlet-A 4.2521 291.58 0.0577 0.000 111 114 0.30328 112 114 0.12901 113 114 0.60001 3 Singlet-A 4.3645 284.07 0.0763 0.000 110 114 -0.28733 111 114 0.45195 112 114 -0.33853 113 114 -0.17038 113 115 -0.23789 4 Singlet-A 4.4112 281.06 0.0185 0.000 110 114 -0.15282 111 114 -0.29790 112 114 -0.36971 112 115 0.45319 113 114 0.18865 5 Singlet-A 4.4916 276.04 0.0156 0.000 109 114 0.41630 109 115 0.13822 110 114 -0.38650 111 114 -0.10796 111 115 0.11146 112 115 -0.14418 113 115 0.25948 6 Singlet-A 4.5061 275.15 0.0109 0.000 109 114 -0.12247 110 115 0.10615 111 114 0.22286 111 115 -0.19470 112 115 0.15946 113 114 -0.15695 113 115 0.56770 7 Singlet-A 4.5866 270.32 0.0087 0.000 109 114 -0.23138 109 115 -0.11449 110 114 -0.33049 110 115 0.47905 111 115 0.16528 112 115 -0.16970 8 Singlet-A 4.6098 268.95 0.1568 0.000 109 114 -0.19686 110 115 -0.18592 111 115 0.59769 113 114 -0.11702 113 115 0.15113 9 Singlet-A 4.6957 264.04 0.0207 0.000 109 114 0.39978 109 115 -0.36255 110 114 0.14490 110 115 0.21137 111 114 0.12719 111 115 0.19623 112 115 0.19103 10 Singlet-A 4.7936 258.65 0.0197 0.000 109 115 0.47360 110 115 0.30927 111 114 0.12214 112 115 0.24654 112 116 -0.14140 112 117 -0.11049 PT25967S 2024-09-19T15:32:40.000 -101.57479 -101.56567 -89.10564 -19.20673 -19.16120 -19.15924 -19.11667 -14.41310 -14.34333 -10.29574 -10.27998 -10.26690 -10.26464 -10.24265 -10.22245 -10.22244 -10.21947 -10.21937 -10.21910 -10.21717 -10.21350 -10.21234 -10.20860 -10.20806 -10.20723 -10.19549 -10.19238 -10.16576 -9.48947 -9.48067 -8.16737 -7.25403 -7.24541 -7.24436 -7.24390 -7.23554 -7.23482 -6.13132 -6.12924 -6.12754 -1.17770 -1.10253 -1.05994 -1.05650 -1.05337 -0.92842 -0.90655 -0.89146 -0.87085 -0.84988 -0.82878 -0.81351 -0.78997 -0.78036 -0.76499 -0.75236 -0.74845 -0.70940 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0.61117 0.61490 0.62296 0.62896 0.63055 0.64007 0.64312 0.65152 0.65392 0.65896 0.66122 0.66619 0.66894 0.67205 0.67500 0.67949 0.68773 0.69067 0.69278 0.69818 0.70239 0.70272 0.70818 0.71359 0.71436 0.71846 0.72232 0.72528 0.73246 0.73540 0.73617 0.74292 0.74575 0.76068 0.76531 0.76957 0.78279 0.78360 0.78725 0.79348 0.80280 0.80526 0.80632 0.81517 0.82076 0.83621 0.84671 0.84938 0.85313 0.85632 0.85957 0.86407 0.86664 0.87092 0.87610 0.88196 0.88487 0.89204 0.89409 0.89878 0.90279 0.91109 0.92020 0.92157 0.92738 0.93141 0.93414 0.93923 0.94082 0.94811 0.95587 0.96034 0.96654 0.97182 0.97930 0.98673 0.99570 1.00093 1.00340 1.01121 1.01947 1.02515 1.03172 1.04410 1.05124 1.05482 1.06008 1.06657 1.07707 1.08547 1.08869 1.09403 1.09861 1.10410 1.11163 1.11945 1.13197 1.13532 1.13904 1.15455 1.16154 1.16457 1.17241 1.18869 1.19448 1.19824 1.20440 1.21106 1.22183 1.22893 1.23600 1.24390 1.24543 1.25094 1.25601 1.26535 1.27017 1.28092 1.29608 1.30677 1.31631 1.31795 1.32841 1.33983 1.34951 1.35160 1.36796 1.38284 1.38856 1.39757 1.40039 1.42158 1.43371 1.45050 1.45590 1.46859 1.47018 1.47717 1.48221 1.49628 1.50307 1.51011 1.51687 1.52342 1.53067 1.53756 1.54878 1.55148 1.55741 1.55965 1.56778 1.57786 1.58352 1.58458 1.58883 1.59494 1.60191 1.60920 1.61448 1.62755 1.63348 1.63823 1.64225 1.64891 1.65781 1.67267 1.67949 1.68058 1.69251 1.69777 1.70549 1.71313 1.72579 1.73443 1.74861 1.75861 1.76332 1.76526 1.77709 1.78405 1.80171 1.80408 1.80867 1.81119 1.81562 1.84086 1.85837 1.86396 1.88034 1.88342 1.88889 1.90226 1.90882 1.91312 1.91694 1.92958 1.93490 1.94066 1.94419 1.95005 1.97064 1.97457 1.97705 1.98320 1.99031 1.99225 2.00227 2.01411 2.01907 2.02700 2.03118 2.03816 2.04561 2.05848 2.06804 2.07375 2.07681 2.09202 2.09947 2.10423 2.11884 2.13594 2.14618 2.15763 2.16563 2.17567 2.18795 2.19779 2.22118 2.23046 2.23325 2.25042 2.27890 2.28502 2.31589 2.32391 2.34243 2.34436 2.35933 2.36381 2.37508 2.39995 2.41263 2.42677 2.42861 2.43949 2.45713 2.46444 2.47821 2.48397 2.48741 2.49773 2.50849 2.52427 2.52971 2.53330 2.55723 2.56468 2.57705 2.58116 2.58843 2.59234 2.59921 2.60600 2.61352 2.62225 2.63615 2.64707 2.65466 2.66504 2.67966 2.69008 2.69396 2.70606 2.71490 2.72248 2.73352 2.74098 2.74989 2.76159 2.76975 2.77850 2.78477 2.78805 2.79229 2.80476 2.81055 2.81689 2.82835 2.83201 2.84110 2.84621 2.85313 2.85599 2.86716 2.87645 2.88375 2.89084 2.90101 2.91001 2.91528 2.92051 2.92698 2.94368 2.95386 2.96012 2.96377 2.97087 2.98314 2.98957 2.99923 3.00938 3.01989 3.02873 3.04324 3.05801 3.06740 3.07559 3.10015 3.10913 3.11633 3.13701 3.14242 3.16416 3.18797 3.19072 3.20463 3.23623 3.24462 3.26586 3.29174 3.31002 3.33371 3.36226 3.37616 3.38159 3.39211 3.42162 3.46059 3.46935 3.48698 3.52219 3.52760 3.55584 3.59500 3.60311 3.60384 3.63994 3.67035 3.71989 3.74080 3.76432 3.78127 3.78823 3.80977 3.81748 3.82383 3.82586 3.86123 3.88342 3.90339 3.91294 3.98240 4.00982 4.03806 4.06930 4.13659 4.14055 4.14962 4.23037 4.23621 4.30508 4.31245 4.47680 4.62002 4.81399 4.81590 4.98789 5.02654 5.07676 5.09399 5.10508 5.12952 5.14106 5.19173 5.25251 5.29709 5.32080 5.44108 5.72825 5.79636 8.21587 9.78630 9.87251 17.34184 17.45473 17.57723 23.53829 23.61849 23.72750 23.86490 23.89266 23.91306 23.91991 23.93816 23.95179 23.95442 23.98507 23.99082 24.03562 24.03672 24.05146 24.06253 24.08006 24.14182 24.16351 25.94119 26.13421 26.16941 26.35097 26.73563 26.91352 35.52495 35.58312 49.87641 49.90745 49.95846 50.03435 189.33762 215.78247 215.88393 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.333933 0.268145 0.466076 -0.058600 -0.063300 -0.021872 -0.153360 0.089699 -0.013522 0.913972 -0.354394 0.039500 -1.515519 -0.247849 1.424130 -0.521976 -0.287491 0.083241 -0.359332 0.169641 -0.366892 -0.485548 1.313035 -1.399038 -0.457784 -0.863877 -0.870721 0.981647 0.156352 0.165446 0.171130 0.202550 0.192857 0.180069 0.160144 0.170809 0.134074 0.133367 0.151901 0.148610 0.162662 0.186026 0.158323 0.151603 -0.00000 2.8286 -1.5429 -0.3316 3.2390 -177.0689 -203.6625 -175.4031 -1.9545 -11.3973 1.6155 8.3093 -18.2843 9.9750 -1.9545 -11.3973 1.6155 29.2810 -3.2287 -13.3630 -0.5907 -35.4421 -7.6610 3.2571 0.6394 5.7255 5.6513 -7782.2354 -4038.2818 -2326.9914 168.7740 -178.5217 -21.3918 -3.5435 -45.5822 -63.2783 -1846.6074 -1690.5684 -1066.5202 -80.1715 9.4046 -2.6717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum pyrazolynate CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2463.0046138 RMSD=1.693e-09 PG=C01 [X(C19H16Cl2N2O4S1)] 0 -0.7321358128 1.9074042238 2.8373622619 0 -3.8656404206 2.0722856302 -1.523509372 0 0.6293084803 -2.5269758596 -0.6501630653 0 1.3720162119 -1.0612556314 -1.1924944804 0 1.628105076 -3.2229195162 0.1446794808 0 0.0880325321 -3.0655995025 -1.8801430332 0 2.0347599554 2.2902387183 1.7023579013 0 3.6764964922 -1.1384225348 -0.7476000836 0 4.6447742874 -0.4816282835 -0.0571927575 0 2.6286960224 0.5107228061 0.3088909257 0 2.4640682764 -0.5860988476 -0.5482391829 0 4.0355414161 0.508318782 0.5806743606 0 1.6853114453 1.4996383447 0.8389670491 0 -0.6763150037 -1.9437297109 0.3950616596 0 0.2862128929 1.5871410618 0.2803793854 0 4.8165562622 1.4507100439 1.4343193821 0 4.012213408 -2.3058254322 -1.5472472013 0 -1.9039862242 -1.6197246254 -0.1761771193 0 -0.4455664665 -1.8389858601 1.7666716025 0 -2.7261731736 -1.0480959289 2.0370547662 0 -2.9222689204 -1.1731048049 0.6573351387 0 -1.4804851122 -1.3945841455 2.5767291921 0 -0.8351329047 1.8354525113 1.0880741742 0 0.0861754595 1.5369156513 -1.1036415304 0 -3.8091368781 -0.5056186816 2.930750486 0 -2.1022509454 1.9988092238 0.5370178458 0 -1.1681967429 1.7022718876 -1.677423519 0 -2.255264342 1.9220949305 -0.8411239347 0 5.8768395519 1.2019475534 1.3725701599 0 4.6597369586 2.4838584293 1.1165650629 0 4.4840983711 1.396861229 2.4729702034 0 4.037664505 -3.1970459543 -0.9201898879 0 3.2580363683 -2.4331486722 -2.3230649 0 4.9869014457 -2.1315747722 -1.9995029479 0 -2.0551175556 -1.7188302948 -1.2430605427 0 0.5167993774 -2.1092055875 2.1814172591 0 -3.8789362942 -0.9041506024 0.2241418781 0 -1.3147733171 -1.2986196867 3.6433722672 0 0.9374387949 1.3691648191 -1.7494138263 0 -4.7619176794 -0.4190037903 2.4060365008 0 -3.9553253862 -1.1421190355 3.8073515052 0 -3.5272334031 0.4877592966 3.2953871258 0 -2.9565808169 2.1684972162 1.1768033325 0 -1.3000059102 1.6554560904 -2.7501223085 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H16Cl2N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7321,1.9074,2.8374;-3.8656,2.0723,-1.5235;.6293,-2.527,-.6502;1.372,-1.0613,-1.1925;1.6281,-3.2229,.1447;.088,-3.0656,-1.8801;2.0348,2.2902,1.7024;3.6765,-1.1384,-.7476;4.6448,-.4816,-.0572;2.6287,.5107,.3089;2.4641,-.5861,-.5482;4.0355,.5083,.5807;1.6853,1.4996,.839;-.6763,-1.9437,.3951;.2862,1.5871,.2804;4.8166,1.4507,1.4343;4.0122,-2.3058,-1.5472;-1.904,-1.6197,-.1762;-.4456,-1.839,1.7667;-2.7262,-1.0481,2.0371;-2.9223,-1.1731,.6573;-1.4805,-1.3946,2.5767;-.8351,1.8355,1.0881;.0862,1.5369,-1.1036;-3.8091,-.5056,2.9308;-2.1023,1.9988,.537;-1.1682,1.7023,-1.6774;-2.2553,1.9221,-.8411;5.8768,1.2019,1.3726;4.6597,2.4839,1.1166;4.4841,1.3969,2.473;4.0377,-3.197,-.9202;3.258,-2.4331,-2.3231;4.9869,-2.1316,-1.9995;-2.0551,-1.7188,-1.2431;.5168,-2.1092,2.1814;-3.8789,-.9042,.2241;-1.3148,-1.2986,3.6434;.9374,1.3692,-1.7494;-4.7619,-.419,2.406;-3.9553,-1.1421,3.8074;-3.5272,.4878,3.2954;-2.9566,2.1685,1.1768;-1.3,1.6555,-2.7501; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrazolynate CONF37 gas Redundant internal coordinates found in file. (old form). 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1428 A 1260 A 1260 1848 1428 113 113 3365.0793970088 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0676590414 0.000000 5.372452 0.000000 5.803455 6.490031 0.000000 5.429562 6.112422 1.730339 0.000000 6.256317 7.810460 1.453859 2.554683 0.000000 6.903499 6.492810 1.447738 2.477674 2.548819 0.000000 3.015047 6.728183 5.542130 4.477936 5.743400 6.731201 0.000000 6.447097 8.233742 3.350064 2.348300 3.055683 4.227734 4.522534 0.000000 6.557216 9.005538 4.545220 3.512239 4.081142 5.546526 4.194215 1.358530 0.000000 4.431600 6.926224 3.760977 2.510880 3.868880 4.902746 2.336918 2.221202 2.276697 0.000000 5.281626 6.934217 2.672777 1.354037 2.851630 3.683400 3.677337 1.347141 2.237749 1.401710 0.000000 5.457181 8.324798 4.725505 3.563995 4.461836 5.866118 2.904572 2.145922 1.325909 1.432859 2.222999 0.000000 3.162895 6.059892 4.421117 3.283773 4.773663 5.548536 1.221723 3.666249 3.672457 1.465916 2.623186 2.563788 0.000000 4.560612 5.475499 1.771249 2.737655 2.647521 2.649410 5.194751 4.571779 5.536810 4.117628 3.548941 5.314940 4.198942 0.000000 2.770878 4.552721 4.231971 3.219058 4.995575 5.133725 2.360887 4.469839 4.836406 2.578123 3.186320 3.912991 1.509024 3.661511 0.000000 5.741523 9.193239 6.140040 5.007492 5.802776 7.330870 2.918055 3.572690 2.447049 2.633799 3.689624 1.492245 3.187716 6.540177 4.676986 0.000000 7.712649 9.012713 3.506810 2.940314 3.063927 4.010894 5.966076 1.454294 2.438871 3.645862 2.520363 3.528173 5.058660 5.087826 5.690210 4.862948 0.000000 4.784902 4.392531 2.732279 3.475195 3.892153 2.993692 5.859217 5.630272 6.647984 5.031829 4.504077 6.354477 4.862510 1.392289 3.910167 7.562206 6.111627 0.000000 3.906909 6.149816 2.733089 3.558811 2.974264 3.884400 4.817328 4.878909 5.574986 4.134894 3.923584 5.195840 4.067885 1.394823 3.805642 6.214700 5.574208 2.439206 0.000000 3.653992 4.869577 4.546150 5.217789 5.222134 5.228242 5.824344 6.982596 7.683595 5.838758 5.816854 7.089729 5.233313 2.774927 4.370910 7.968694 7.735306 2.429227 2.428946 0.000000 4.363340 4.022262 4.019480 4.677100 5.017017 4.368323 6.136689 6.746759 7.632092 5.811188 5.550731 7.158505 5.329760 2.388924 4.249166 8.208381 7.364121 1.389644 2.794294 1.399181 0.000000 3.395745 5.875382 4.018255 4.738662 4.349829 5.011612 5.167145 6.140948 6.729772 5.065437 5.096918 6.166995 4.628024 2.389126 4.157539 7.003822 6.928729 2.794376 1.387351 1.401086 2.410781 0.000000 1.753794 4.007547 4.919028 4.296908 5.704793 5.803694 2.969926 5.706876 6.058868 3.789478 4.407512 5.073678 2.554890 3.845479 1.404082 5.675342 6.898686 3.831322 3.756828 3.576514 3.686881 3.614652 0.000000 4.042079 4.009957 4.125027 2.900306 5.156732 4.667559 3.498301 4.491615 5.094153 3.084271 3.235744 4.415022 2.516417 3.865539 1.399304 5.368909 5.511553 3.845167 4.462976 4.945257 4.415426 4.959158 2.396153 0.000000 3.911437 5.146767 6.050506 6.644865 6.686517 6.699711 6.593701 8.364533 8.966437 7.025154 7.173768 8.251661 6.211729 4.279305 5.308107 8.970458 9.190578 3.811014 3.800862 1.505252 2.529919 2.517580 4.209604 5.968394 0.000000 2.679021 2.713064 5.417891 4.942241 6.429303 6.023972 4.307877 6.699730 7.213044 4.964706 5.358246 6.316325 3.832228 4.194885 2.437231 6.998247 7.762778 3.693473 4.357215 3.452973 3.278406 4.007759 1.391379 2.773864 3.862069 0.000000 4.540432 2.727050 4.708803 3.784828 5.949527 4.934755 4.693353 5.692554 6.417570 4.447654 4.439037 5.796846 3.809959 4.222614 2.441630 6.750074 6.551217 3.718977 4.992444 4.877414 4.098251 5.271229 2.788664 1.389251 5.751923 2.421599 0.000000 3.981381 1.755425 5.305795 4.709672 6.521008 5.607825 5.000914 6.675425 7.348671 5.212252 5.352468 6.602614 4.304569 4.354978 2.798048 7.443822 7.593102 3.620778 4.921517 4.162656 3.502933 4.825180 2.397099 2.387387 4.747141 1.388731 1.389041 0.000000 6.806015 10.201014 6.747807 5.656419 6.256110 7.893186 4.006833 3.848891 2.529157 3.487068 4.305070 2.120990 4.235830 7.334483 5.709322 1.090824 4.930176 8.420315 7.026764 8.917178 9.142032 7.894441 6.747803 6.306791 9.958004 8.062197 7.693200 8.458733 0.000000 5.689089 8.934285 6.668894 5.358050 6.534728 7.789559 2.696506 4.190799 3.189364 2.944610 4.125187 2.139990 3.145307 6.971195 4.542138 1.092225 5.518719 7.848123 6.721142 8.238548 8.430367 7.407883 5.533068 5.171410 9.162427 6.804089 6.510151 7.208701 1.786105 0.000000 5.253811 9.281497 6.325335 5.400280 5.909315 7.628142 2.718681 4.177554 3.155355 2.985130 4.140092 2.138105 3.242489 6.489000 4.739821 1.091890 5.485865 7.544892 5.938953 7.625999 8.047082 6.586288 5.514029 5.670405 8.520959 6.891317 7.019080 7.528486 1.785665 1.747068 0.000000 7.932566 9.517987 3.484078 3.426577 2.634500 4.066741 6.403099 2.097179 2.913218 4.152515 3.071091 3.997790 5.539589 5.051959 6.197032 5.268019 1.090010 6.192311 5.400270 7.688484 7.417924 6.776967 7.287202 6.169142 9.145809 8.174285 7.188721 8.112509 5.290601 6.066961 5.728597 0.000000 7.835297 8.466699 3.117309 2.591785 3.061074 3.262683 6.325411 2.081709 3.296309 3.998705 2.681788 4.205763 5.285709 4.806960 5.636700 5.624169 1.089444 5.649537 5.549383 7.532581 6.976150 6.894939 6.827215 5.225811 9.014593 7.520306 6.091806 7.180584 5.807734 6.162206 6.258926 1.777475 0.000000 8.509759 9.811550 4.578829 3.855417 4.131593 4.988543 6.478530 2.066585 2.571370 4.227476 3.295353 3.812012 5.669490 6.151524 6.412736 4.965170 1.088538 7.146387 6.616750 8.772642 8.398359 7.956893 7.691978 6.186882 10.213786 8.587787 7.258605 8.379919 4.824442 5.578453 5.718889 1.789189 1.784549 0.000000 5.616913 4.210606 2.865444 3.490015 4.213578 2.610125 6.440126 5.782193 6.915598 5.414570 4.710509 6.736641 5.355762 2.152933 4.328065 8.027095 6.103245 1.082083 3.415198 3.414580 2.158998 3.876355 4.422158 3.899289 4.687128 4.122104 3.560792 3.668508 8.848074 8.265573 8.141116 6.277847 5.468662 7.094547 0.000000 4.257142 7.100502 2.864444 3.634952 2.573647 4.194616 4.678548 4.416475 4.969966 3.851037 3.682762 4.668550 4.023847 2.154523 4.162943 5.631968 5.114638 3.414388 1.082211 3.415211 3.876377 2.157800 4.310852 4.926586 4.674047 5.141912 5.679544 5.750781 6.352008 6.276470 5.302544 4.816623 5.282961 6.120654 4.300488 0.000000 4.963478 3.451613 4.870548 5.440960 5.975827 4.983645 6.881936 7.621268 8.538812 6.660205 6.397768 8.047431 6.092378 3.371457 4.853675 9.089636 8.208091 2.138394 3.878317 2.153192 1.084069 3.395256 4.185277 4.841893 2.736682 3.417847 4.213965 3.429106 10.046377 9.229516 8.960593 8.321024 7.730619 9.222486 2.478447 4.960401 0.000000 3.356741 6.675821 4.870601 5.537218 4.960274 5.966515 5.278903 6.649743 7.062426 5.472060 5.688316 6.424252 4.969451 3.372731 4.711740 7.073325 7.505583 3.878046 2.137644 2.152921 3.393555 1.083696 4.072102 5.704126 2.712661 4.598108 6.110458 5.600735 7.945356 7.509106 6.500952 7.285514 7.602376 8.499821 4.960031 2.479722 4.292048 0.000000 4.910773 4.859525 4.059952 2.531000 5.015162 4.517269 3.737274 3.846305 4.475867 2.798909 2.756170 3.970970 2.697416 4.263596 2.142818 5.019000 4.795901 4.413868 4.956591 5.796770 5.210846 5.674520 3.377984 1.081578 6.924502 3.855377 2.133036 3.365126 5.845719 4.828238 5.514353 5.581155 4.491307 5.358719 4.329838 5.265684 5.679820 6.424303 0.000000 4.673046 4.738266 6.545932 7.140522 7.335398 6.992698 7.350509 9.037136 9.724056 7.738448 7.808363 9.032561 6.906783 4.802183 5.833237 9.807509 9.806830 4.034517 4.588684 2.162443 2.647817 3.427637 4.715850 6.296624 1.091155 4.051281 5.838603 4.723146 10.811045 9.942682 9.422880 9.808871 9.525799 10.834258 4.725698 5.547260 2.403266 3.766634 7.276536 0.000000 4.541962 6.225634 6.542640 7.306543 6.994254 7.238516 7.217562 8.887761 9.451596 7.636783 7.777464 8.774357 6.899781 4.799814 6.154595 9.449865 9.669934 4.506063 4.119272 2.157222 3.315233 2.775429 5.098628 6.901363 1.093130 4.898408 6.778009 5.821335 10.396840 9.726631 8.913522 9.511060 9.554127 10.708034 5.426790 4.855803 3.591915 2.650264 7.818141 1.771206 0.000000 3.168241 5.083995 6.475557 6.822256 7.090389 7.244489 6.059905 8.419260 8.886012 6.842160 7.198773 8.035275 5.850515 4.738329 4.984103 8.602887 9.386079 4.373577 4.152997 2.141016 3.175495 2.872084 3.733084 5.788688 1.095093 3.452890 5.636394 4.559161 9.625169 8.703916 8.104583 9.411512 9.281088 10.362783 5.256774 4.933493 3.390229 2.864825 6.794129 1.771330 1.761214 0.000000 2.788150 2.850848 6.184163 5.897595 7.152063 6.783094 5.020409 7.657464 8.144109 5.890399 6.320365 7.211195 4.701986 4.766670 3.414273 7.810454 8.718033 4.158021 4.765822 3.337603 3.381912 4.102950 2.149263 3.854567 3.309695 1.080740 3.400337 2.150486 8.888299 7.623082 7.592047 9.061231 8.487973 9.574886 4.666872 5.601103 3.346561 4.560745 4.936098 3.386062 4.344819 2.763860 0.000000 5.621916 2.874162 5.062096 4.116604 6.383750 4.997187 5.598946 6.048258 6.867271 5.109078 4.903174 6.393606 4.670970 4.820302 3.421213 7.413758 6.734860 4.209132 5.774307 5.679807 4.716276 6.140901 3.870434 2.155562 6.575583 3.400997 1.081780 2.151253 8.289112 7.152346 7.797655 7.442187 6.137981 7.377685 3.771901 6.464792 4.695606 7.042979 2.467699 6.547839 7.607734 6.547690 4.292808 0.000000 C19H16Cl2N2O4S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 423.18529999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;8;9;4;5;6;7;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,2.4111,-1.6013;4.1906,.0771,2.5382;-1.2246,-2.3713,-.0696;-1.6109,-1.0489,.9773;-2.2675,-2.4111,-1.0818;-1.001,-3.4481,.872;-.9979,3.1536,-.4421;-3.7803,-.2833,.5062;-4.4467,.8298,.1031;-2.2101,1.2506,.1663;-2.4496,-.0771,.5466;-3.5226,1.7576,-.1046;-.98,2.041,.0623;.3069,-1.8619,-.7992;.3127,1.5089,.6307;-3.9139,3.1276,-.5482;-4.5099,-1.5065,.8;1.4971,-2.1388,-.1318;.2821,-1.2099,-2.032;2.7062,-1.0795,-1.9531;2.6916,-1.7422,-.7208;1.489,-.8286,-2.6;1.5497,1.6902,-.0082;.3211,.9098,1.8953;3.9955,-.5953,-2.5607;2.7373,1.2666,.5803;1.4942,.4835,2.5053;2.6945,.6599,1.8287;-5.0015,3.1953,-.5991;-3.5278,3.8837,.139;-3.4833,3.3548,-1.5255;-4.6948,-2.0644,-.118;-3.9177,-2.1182,1.4798;-5.4508,-1.2288,1.2718;1.4846,-2.6532,.8201;-.6592,-1.0191,-2.5307;3.6248,-1.9391,-.2056;1.4867,-.3128,-3.553;-.6165,.7788,2.4183;4.8653,-.9855,-2.0298;4.0731,-.8882,-3.611;4.035,.4985,-2.5259;3.6776,1.3962,.0635;1.4765,.019,3.4821; 0.2168517 0.1306659 0.1142444 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1260 RedAO= T EigKep= 1.06D-06 NBF= 1260 NBsUse= 1252 1.00D-06 EigRej= 8.55D-07 NBFU= 1252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1402 1401 1402 1402 1402 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2463.00918874048 -2463.14577880017 -0.136590059689 -2463.14027463688 0.005504163289 -2463.14891558381 -0.008640946928 -2463.14913294720 -0.000217363388 -2463.14917563753 -0.000042690332 -2463.14918382701 -0.000008189482 -2463.14918451672 -0.000000689702 -2463.14918459294 -0.000000076226 -2463.14918460008 -0.000000007139 -2463.14918460076 -0.000000000685 -2463.14918460116 -0.000000000394 -2463.14918460100 0.000000000155 -2463.14918460 13 2.455177461024e+03 -1.253111930784e+04 4.247780924251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7545644685 LenY= 7543604073 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT29418.100S 2024-09-19T16:34:45.000 -101.57260 -101.56346 -89.08634 -19.20602 -19.15847 -19.15672 -19.11497 -14.41086 -14.34142 -10.29277 -10.27669 -10.26432 -10.26214 -10.23827 -10.22026 -10.21996 -10.21694 -10.21642 -10.21626 -10.21503 -10.21102 -10.21035 -10.20649 -10.20538 -10.20455 -10.19278 -10.19011 -10.16400 -9.48742 -9.47853 -8.14165 -7.25125 -7.24270 -7.24251 -7.24223 -7.23379 -7.23309 -6.10677 -6.10311 -6.10280 -1.16416 -1.09574 -1.05477 -1.04895 -1.04481 -0.92500 -0.90279 -0.88786 -0.86755 -0.84708 -0.82432 -0.80986 -0.78697 -0.77772 -0.76259 -0.75025 -0.74366 -0.70661 -0.68648 -0.65270 -0.64904 -0.64472 -0.63242 -0.61694 -0.59328 -0.58135 -0.56108 -0.54567 -0.53054 -0.51815 -0.51104 -0.50786 -0.49652 -0.49055 -0.48907 -0.48721 -0.47462 -0.47124 -0.46225 -0.46017 -0.45723 -0.45266 -0.44364 -0.43795 -0.43188 -0.42898 -0.41604 -0.41034 -0.40884 -0.40709 -0.40499 -0.39826 -0.39573 -0.38898 -0.38779 -0.38675 -0.38030 -0.37602 -0.37072 -0.36108 -0.35497 -0.34845 -0.33869 -0.33809 -0.32778 -0.30618 -0.29671 -0.28699 -0.27575 -0.27026 -0.26585 -0.26379 -0.26182 -0.08141 -0.07540 -0.05190 -0.04417 -0.03345 -0.01960 -0.01367 -0.00801 -0.00159 0.00254 0.01003 0.01289 0.01662 0.01824 0.02453 0.02700 0.03013 0.03615 0.03954 0.04083 0.04613 0.04849 0.05068 0.05380 0.05803 0.06066 0.06460 0.06689 0.06910 0.07350 0.07408 0.07741 0.08164 0.08185 0.08448 0.08481 0.09135 0.09288 0.09402 0.09595 0.09946 0.10126 0.10483 0.10762 0.11249 0.11528 0.11716 0.11860 0.12112 0.12645 0.12855 0.12927 0.13284 0.13502 0.13797 0.14124 0.14497 0.14749 0.14840 0.15149 0.15378 0.15638 0.15863 0.16005 0.16114 0.16705 0.17185 0.17317 0.17442 0.17805 0.18122 0.18257 0.18447 0.18782 0.18985 0.19094 0.19566 0.19774 0.20053 0.20269 0.20407 0.20989 0.21224 0.21533 0.21607 0.21727 0.21803 0.21866 0.22014 0.22229 0.22399 0.22893 0.23103 0.23205 0.23430 0.23543 0.23811 0.24168 0.24255 0.24422 0.24657 0.24719 0.24877 0.25274 0.25390 0.25697 0.26277 0.26504 0.26629 0.26898 0.27026 0.27354 0.27612 0.27744 0.27866 0.28314 0.28499 0.28765 0.29084 0.29166 0.29524 0.29842 0.30078 0.30400 0.30508 0.30761 0.31088 0.31442 0.31752 0.31845 0.32210 0.32589 0.32889 0.33102 0.33368 0.33439 0.33663 0.33972 0.34474 0.34771 0.34873 0.35134 0.35281 0.35428 0.35861 0.36132 0.36158 0.36715 0.36814 0.37183 0.37617 0.37956 0.38239 0.38516 0.39317 0.39515 0.39640 0.39859 0.40126 0.40919 0.41132 0.41259 0.41520 0.41993 0.42080 0.42368 0.43063 0.43396 0.43497 0.44031 0.44364 0.44782 0.45066 0.45621 0.45943 0.46250 0.46655 0.46910 0.47059 0.47197 0.47458 0.48213 0.48350 0.48915 0.49063 0.49458 0.49792 0.50190 0.50374 0.50631 0.51018 0.51503 0.51828 0.52276 0.52411 0.52704 0.53022 0.53376 0.54020 0.54331 0.54482 0.54712 0.55089 0.55266 0.55733 0.55857 0.56106 0.56437 0.56510 0.56956 0.57212 0.57509 0.58102 0.58418 0.58532 0.58670 0.58902 0.59272 0.59464 0.60215 0.60467 0.60695 0.60994 0.61314 0.61461 0.61617 0.61930 0.62264 0.62835 0.62910 0.63115 0.63416 0.63663 0.64164 0.64243 0.64661 0.64823 0.65130 0.65316 0.65669 0.66392 0.66614 0.67074 0.67450 0.67797 0.68194 0.68630 0.69007 0.69503 0.69923 0.70153 0.70559 0.70721 0.70779 0.71447 0.71553 0.71718 0.72432 0.72792 0.72993 0.73446 0.73927 0.74537 0.74805 0.74917 0.75651 0.75909 0.76203 0.76479 0.76911 0.77182 0.77822 0.78388 0.78756 0.79394 0.79559 0.80161 0.80868 0.81236 0.81546 0.81793 0.82814 0.83055 0.83341 0.83462 0.84313 0.84870 0.85767 0.86009 0.86716 0.87093 0.87431 0.87858 0.88192 0.88650 0.89038 0.89378 0.90244 0.90836 0.91232 0.92170 0.92224 0.92476 0.92950 0.93772 0.94290 0.94619 0.94924 0.95216 0.95512 0.96316 0.96734 0.97018 0.97554 0.97949 0.98511 0.99258 0.99688 0.99912 1.00244 1.00974 1.02035 1.02294 1.02828 1.02901 1.03419 1.03845 1.04185 1.04275 1.04964 1.05864 1.06302 1.06436 1.06525 1.07368 1.08055 1.08400 1.08839 1.09276 1.09450 1.09655 1.10193 1.10711 1.11030 1.11629 1.11704 1.12200 1.12257 1.12429 1.12955 1.13142 1.13436 1.14047 1.14617 1.14979 1.15153 1.15545 1.16118 1.16507 1.16560 1.16772 1.17504 1.18080 1.18331 1.18805 1.19138 1.19514 1.19888 1.20219 1.20471 1.21296 1.21470 1.21782 1.21845 1.22399 1.22727 1.23025 1.23433 1.23820 1.24142 1.24417 1.24999 1.25269 1.25984 1.26387 1.26775 1.26914 1.27153 1.27627 1.27989 1.28371 1.28757 1.29010 1.29355 1.29953 1.30111 1.30652 1.30840 1.31245 1.31716 1.31986 1.32193 1.32259 1.32640 1.33254 1.33804 1.34352 1.34496 1.34543 1.35497 1.36199 1.36611 1.36696 1.37153 1.37324 1.37710 1.38349 1.38896 1.38946 1.39819 1.40049 1.40326 1.41163 1.41484 1.41592 1.42203 1.43152 1.43198 1.43636 1.44266 1.44651 1.44734 1.45223 1.45486 1.45736 1.46044 1.46724 1.47447 1.47832 1.48855 1.49046 1.49601 1.49839 1.50419 1.50941 1.51686 1.51914 1.52466 1.52750 1.53262 1.53775 1.54417 1.54747 1.55027 1.55622 1.56075 1.56305 1.56565 1.57365 1.57573 1.58277 1.58715 1.59341 1.59682 1.60176 1.61638 1.61982 1.62583 1.63626 1.63991 1.64608 1.65703 1.66492 1.66994 1.67443 1.68671 1.69000 1.69373 1.69743 1.70049 1.70735 1.71700 1.72077 1.72469 1.72952 1.73436 1.74787 1.75068 1.76010 1.76186 1.77012 1.77207 1.78101 1.78450 1.79655 1.79992 1.81490 1.81875 1.83082 1.84011 1.84308 1.86076 1.86714 1.88022 1.88901 1.89872 1.90254 1.90474 1.91329 1.91569 1.92724 1.92920 1.93370 1.94359 1.95237 1.95697 1.96658 1.97711 1.99200 1.99388 2.00047 2.00386 2.00986 2.01567 2.01809 2.02635 2.02972 2.03140 2.03906 2.04725 2.04743 2.04815 2.06013 2.06926 2.07394 2.08251 2.09133 2.09650 2.10175 2.10588 2.11563 2.12109 2.12347 2.13190 2.13935 2.14073 2.15066 2.15564 2.16481 2.17380 2.17642 2.18083 2.19449 2.19496 2.20300 2.21024 2.22308 2.22480 2.23265 2.23925 2.24517 2.25202 2.26281 2.26476 2.27188 2.28476 2.28693 2.29719 2.30501 2.31180 2.31840 2.32625 2.33381 2.34295 2.34641 2.35686 2.36046 2.37543 2.38504 2.38605 2.40188 2.40366 2.41361 2.41795 2.43221 2.44001 2.44380 2.45698 2.46606 2.47159 2.47840 2.48769 2.49460 2.50724 2.51410 2.51912 2.52407 2.53346 2.54442 2.55037 2.55425 2.58242 2.60090 2.60842 2.61158 2.61794 2.63248 2.64484 2.65410 2.66619 2.67998 2.69100 2.70721 2.71925 2.72119 2.74173 2.74681 2.75310 2.75787 2.76297 2.77416 2.78108 2.78889 2.79271 2.80117 2.80823 2.81815 2.81881 2.82682 2.83365 2.83841 2.84652 2.85095 2.85851 2.86107 2.87571 2.87780 2.89047 2.90052 2.90289 2.90771 2.91353 2.92080 2.92591 2.93402 2.93982 2.94468 2.94685 2.96069 2.97189 2.97705 2.98424 2.99330 2.99838 3.00153 3.00888 3.01418 3.02039 3.03304 3.03881 3.04752 3.04851 3.05851 3.07630 3.07926 3.09013 3.10173 3.10812 3.11039 3.12164 3.12614 3.13832 3.14372 3.14609 3.15245 3.15759 3.16766 3.17199 3.18115 3.19129 3.19761 3.20295 3.20692 3.21853 3.22359 3.23237 3.23433 3.23905 3.24401 3.24903 3.26135 3.26425 3.27746 3.27924 3.28615 3.28862 3.29305 3.30601 3.30763 3.32271 3.32422 3.33075 3.33627 3.34044 3.34468 3.34720 3.35730 3.36405 3.36990 3.37354 3.38043 3.39298 3.39436 3.40618 3.40739 3.40823 3.41919 3.42940 3.43531 3.44610 3.45744 3.46252 3.46305 3.47103 3.47599 3.49046 3.49425 3.49933 3.50885 3.51244 3.51511 3.52308 3.52437 3.53194 3.54414 3.55014 3.55285 3.56047 3.56524 3.57873 3.58424 3.58973 3.59095 3.60007 3.60523 3.61638 3.61910 3.63355 3.63914 3.64969 3.65076 3.65472 3.66416 3.66623 3.67462 3.67888 3.69247 3.70799 3.71012 3.71872 3.72329 3.72746 3.73685 3.73924 3.75234 3.75957 3.76827 3.77729 3.78457 3.78855 3.79341 3.80004 3.81622 3.82060 3.83403 3.83654 3.84204 3.86285 3.86627 3.87273 3.88759 3.89125 3.89783 3.92072 3.93501 3.95253 3.95540 3.96806 3.97684 3.99345 3.99929 4.00367 4.05318 4.07536 4.08218 4.09151 4.09743 4.11066 4.11844 4.12699 4.14613 4.15289 4.16021 4.16864 4.17009 4.17834 4.18730 4.21525 4.22120 4.22692 4.23644 4.24833 4.25601 4.26094 4.27283 4.28946 4.29816 4.30368 4.31054 4.31549 4.31903 4.32656 4.33031 4.33526 4.33740 4.34406 4.35036 4.35711 4.36335 4.37464 4.37797 4.38353 4.39054 4.39694 4.40126 4.40592 4.40836 4.42106 4.42294 4.43492 4.43962 4.44584 4.45063 4.46632 4.48509 4.49348 4.49702 4.50153 4.51729 4.52797 4.53830 4.54158 4.55902 4.56562 4.57214 4.58240 4.59136 4.59769 4.60783 4.61296 4.62983 4.64617 4.65384 4.67013 4.68151 4.70376 4.71363 4.71785 4.72489 4.73222 4.75107 4.76323 4.78744 4.79995 4.81909 4.83510 4.84500 4.86021 4.86889 4.90011 4.91657 4.94604 4.95111 4.96908 4.99185 5.00867 5.02006 5.03001 5.04097 5.04882 5.05525 5.06887 5.07136 5.08251 5.10631 5.12752 5.13160 5.14812 5.15562 5.16720 5.17243 5.18710 5.19963 5.20737 5.22485 5.23662 5.24351 5.25336 5.26105 5.27948 5.28600 5.29256 5.30471 5.31841 5.32429 5.34106 5.36704 5.39560 5.41553 5.41828 5.42394 5.44163 5.45559 5.47068 5.48436 5.52494 5.54121 5.55807 5.57800 5.58233 5.59875 5.62423 5.68457 5.69579 5.71621 5.73102 5.73904 5.76419 5.77048 5.77312 5.79359 5.79583 5.79913 5.81199 5.82707 5.83778 5.84492 5.85292 5.87027 5.90485 5.91007 5.93385 5.94981 5.97089 5.98534 5.98633 5.99573 6.03002 6.03555 6.07330 6.10672 6.12680 6.17761 6.24619 6.30824 6.50007 6.53097 6.53851 6.54603 6.63136 6.66434 6.82331 6.84998 7.08040 7.09768 7.12352 7.13637 7.15059 7.16137 7.17027 7.17465 7.18027 7.18723 7.20511 7.22398 7.23554 7.24003 7.26374 7.27069 7.27976 7.29417 7.30643 7.31303 7.31958 7.32368 7.34628 7.35397 7.36397 7.37153 7.37351 7.39267 7.40867 7.42185 7.42335 7.43689 7.45392 7.45932 7.46614 7.46715 7.47839 7.48890 7.51749 7.53788 7.56134 7.58155 7.61438 7.62070 7.62953 7.63737 7.64816 7.65478 7.68327 7.68493 7.73155 7.74579 7.77012 7.77670 7.84214 7.84647 7.85840 7.86519 7.88690 7.89751 7.90227 7.90929 7.92693 7.93337 7.93903 7.95639 7.96479 7.97067 7.97992 7.98874 8.01187 8.04741 8.06949 8.07979 8.10517 8.12483 8.15837 8.24459 8.25217 8.26097 8.28196 8.30801 8.32212 8.33249 8.38496 8.39224 8.39987 8.42733 8.43025 8.44714 8.59831 8.62075 8.76997 8.85531 9.24419 9.34368 9.34891 10.07171 10.18676 10.19835 10.50160 10.50393 10.59549 10.78257 10.80494 10.98656 11.07810 11.45849 12.20997 14.33096 14.34754 14.38381 14.39289 14.41221 14.44640 14.44905 14.47662 14.48247 14.49744 14.50883 14.53227 14.61906 14.64232 14.68591 14.70160 14.79715 14.84973 15.04238 15.10848 17.79638 18.02844 18.32325 23.99723 24.01996 24.39531 24.41421 24.43700 24.72686 24.90821 24.91886 24.94090 24.97298 25.04437 25.19684 25.31793 25.33414 25.38592 25.40832 25.42239 25.76335 25.77318 26.21717 26.47773 26.92409 27.28888 28.27853 28.57398 36.16073 36.23863 50.09641 50.16852 50.26999 50.48324 190.22898 216.08866 216.22596 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -1.489699 -0.742200 0.708951 -0.479864 -0.377045 -0.376831 -0.723975 -0.494717 -0.673369 0.244127 0.819034 0.378303 -0.108595 0.035689 1.428765 -0.335903 -0.085390 -0.253099 -0.355311 0.763729 -0.494237 -0.291549 1.949848 -0.361249 -0.598569 -0.977935 -0.913977 1.343394 0.147323 0.166214 0.169077 0.156086 0.168023 0.148505 0.165607 0.172162 0.122060 0.125253 0.156243 0.134931 0.164510 0.178555 0.132584 0.154538 -0.00000 2.7512 -1.5312 -0.2245 3.1566 -176.6258 -202.2622 -174.4603 -1.6973 -11.0677 1.5873 7.8236 -17.8127 9.9891 -1.6973 -11.0677 1.5873 27.5583 -5.6189 -12.0224 -0.1109 -35.5849 -7.4947 2.1180 -0.6909 6.4321 5.8610 -7770.8762 -4005.3998 -2323.9958 171.8194 -170.2328 -13.8098 -7.4768 -41.4909 -61.4436 -1843.4973 -1684.3457 -1058.5989 -74.6915 9.3726 0.4142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Single Point pyrazolynate CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2463.1491846 RMSD=6.796e-09 Dipole=-1.2100787,-0.279312,-0.0016684 Quadrupole=4.6750084,-10.3934669,5.7184586,-0.8594933,-9.1863676,-6.0384977 PG=C01 [X(C19H16Cl2N2O4S1)] 0 -0.7321358128 1.9074042238 2.8373622619 0 -3.8656404206 2.0722856302 -1.523509372 0 0.6293084803 -2.5269758596 -0.6501630653 0 1.3720162119 -1.0612556314 -1.1924944804 0 1.628105076 -3.2229195162 0.1446794808 0 0.0880325321 -3.0655995025 -1.8801430332 0 2.0347599554 2.2902387183 1.7023579013 0 3.6764964922 -1.1384225348 -0.7476000836 0 4.6447742874 -0.4816282835 -0.0571927575 0 2.6286960224 0.5107228061 0.3088909257 0 2.4640682764 -0.5860988476 -0.5482391829 0 4.0355414161 0.508318782 0.5806743606 0 1.6853114453 1.4996383447 0.8389670491 0 -0.6763150037 -1.9437297109 0.3950616596 0 0.2862128929 1.5871410618 0.2803793854 0 4.8165562622 1.4507100439 1.4343193821 0 4.012213408 -2.3058254322 -1.5472472013 0 -1.9039862242 -1.6197246254 -0.1761771193 0 -0.4455664665 -1.8389858601 1.7666716025 0 -2.7261731736 -1.0480959289 2.0370547662 0 -2.9222689204 -1.1731048049 0.6573351387 0 -1.4804851122 -1.3945841455 2.5767291921 0 -0.8351329047 1.8354525113 1.0880741742 0 0.0861754595 1.5369156513 -1.1036415304 0 -3.8091368781 -0.5056186816 2.930750486 0 -2.1022509454 1.9988092238 0.5370178458 0 -1.1681967429 1.7022718876 -1.677423519 0 -2.255264342 1.9220949305 -0.8411239347 0 5.8768395519 1.2019475534 1.3725701599 0 4.6597369586 2.4838584293 1.1165650629 0 4.4840983711 1.396861229 2.4729702034 0 4.037664505 -3.1970459543 -0.9201898879 0 3.2580363683 -2.4331486722 -2.3230649 0 4.9869014457 -2.1315747722 -1.9995029479 0 -2.0551175556 -1.7188302948 -1.2430605427 0 0.5167993774 -2.1092055875 2.1814172591 0 -3.8789362942 -0.9041506024 0.2241418781 0 -1.3147733171 -1.2986196867 3.6433722672 0 0.9374387949 1.3691648191 -1.7494138263 0 -4.7619176794 -0.4190037903 2.4060365008 0 -3.9553253862 -1.1421190355 3.8073515052 0 -3.5272334031 0.4877592966 3.2953871258 0 -2.9565808169 2.1684972162 1.1768033325 0 -1.3000059102 1.6554560904 -2.7501223085