Gaussian 16 GINC-GARGANTA ALCAMI Optimization benazolin_ethyl CONF10 water EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 70 70 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C11H10ClNO3S)] C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 261.64059999999984 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6607,-1.565,2.0621;-2.219,1.046,-1.5913;1.9545,.5958,-.335;-.8231,3.0278,-.5693;2.8069,1.1526,1.6608;-.5459,.9439,.3676;-.9352,-.376,.164;.4665,1.4085,1.2892;-1.8788,-.4969,-.8627;-1.0751,1.8464,-.5186;-.5337,-1.5432,.8098;-2.4348,-1.7056,-1.2348;1.8766,1.0276,.9031;-1.0849,-2.7633,.4451;-2.0311,-2.8471,-.5636;3.24,.1913,-.8438;3.0827,-.0681,-2.3198;.4177,2.4978,1.3181;.2567,1.0776,2.3028;-3.1632,-1.7583,-2.0321;-.7633,-3.6593,.9576;-2.4465,-3.8087,-.8288;3.974,.9767,-.6602;3.5614,-.7078,-.3149;4.0357,-.4061,-2.7248;2.3418,-.8426,-2.5171;2.7937,.8361,-2.8552; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484863/Gau-254507.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484863/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 benazolin_ethyl CONF10 water 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7307 1.7398 1.7607 1.3136 1.4405 1.209 1.2063 1.3912 1.4458 1.3711 1.3996 1.3931 1.5108 1.0907 1.0867 1.3815 1.3877 1.3844 1.0812 1.3856 1.0811 1.0806 1.5068 1.0906 1.0915 1.0893 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 91.2021 118.5681 126.4561 114.9551 118.0847 112.2084 130.2707 117.5209 114.1822 107.846 111.1941 107.476 109.9842 105.7139 111.251 125.759 122.9848 123.6506 110.1992 126.1453 123.0215 116.949 120.0246 118.2614 120.8263 120.9119 125.4718 112.2793 122.2214 121.0453 119.0788 119.8754 120.1493 120.1791 119.6698 107.5293 109.81 108.8451 111.0493 111.3213 108.2601 109.0402 111.7522 111.4747 107.8759 107.8673 108.6908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 0.5189 -178.6687 177.8794 -2.8776 2.0675 -179.8148 -172.1536 -51.214 67.1355 -176.003 3.9203 -4.3607 175.5627 69.3453 -171.2876 -55.8198 -102.0643 17.3028 132.7706 4.6549 -176.1254 177.0402 -3.7401 1.9632 -178.8227 -177.9708 1.2433 -1.9515 178.8797 177.9685 -1.2004 13.6623 -168.1497 -105.9133 72.2747 139.465 -42.347 178.7142 -1.0478 -0.3832 179.8549 -178.8683 0.8827 0.3499 -179.899 -0.526 179.9546 179.2357 -0.2837 0.5454 -179.9328 -179.2037 0.3181 -178.2715 -59.1072 62.7454 61.571 -179.2646 -57.412 -59.1337 60.0307 -178.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 467 A 450 A 723 467 1509.9536932838 27 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= 450 RedAO= T EigKep= 1.55D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.12D-07 NBFU= 448 Berny optimization. local minimum Step number 14 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00309 0.00458 0.00685 0.01203 0.01611 0.01988 0.02023 0.02130 0.02264 0.02268 0.02298 0.02314 0.02322 0.02568 0.02690 0.04300 0.05204 0.05304 0.05523 0.05704 0.05741 0.05950 0.06399 0.10542 0.11251 0.13515 0.13881 0.15898 0.15975 0.15998 0.16011 0.16046 0.16082 0.21765 0.22106 0.22440 0.23275 0.23854 0.24526 0.24912 0.24946 0.24999 0.25110 0.25542 0.26879 0.28164 0.30014 0.31008 0.31983 0.33301 0.34572 0.34713 0.34766 0.34838 0.34855 0.34940 0.35650 0.35841 0.35858 0.35940 0.36086 0.37087 0.39556 0.42053 0.44563 0.46321 0.47458 0.48164 0.48820 0.52222 0.63860 0.67892 1.00414 1.02329 -3.35327904e-09 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 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 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 3.33335 3.32810 3.37051 2.50368 2.76887 2.30700 2.29841 2.65750 2.75831 2.60962 2.66349 2.64802 2.86723 2.05991 2.05305 2.62266 2.63327 2.62793 2.04615 2.63117 2.04519 2.04607 2.85299 2.06211 2.06196 2.06536 2.06469 2.06457 1.58725 2.05388 2.21317 2.00779 2.05031 1.95994 2.27684 2.04640 2.00474 1.87503 1.93779 1.86817 1.90230 1.86967 1.94341 2.19286 2.14686 2.15963 1.92433 2.19919 2.15169 2.03250 2.09898 2.06542 2.10417 2.11358 2.18395 1.97567 2.12351 2.11123 2.07437 2.09759 2.09743 2.09791 2.08784 1.86618 1.88376 1.88159 1.96325 1.96022 1.90519 1.90454 1.93398 1.93718 1.89293 1.89240 1.90182 0.01300 -3.11665 3.10537 -0.04406 0.03947 -3.11370 3.07434 -1.09279 0.96306 -3.02848 0.11105 -0.05752 3.08201 1.20395 -3.00323 -0.96418 -1.76336 0.31265 2.35170 0.06602 -3.08363 3.05376 -0.09589 0.02104 -3.13212 -3.11878 0.01124 -0.01333 3.13561 3.12611 -0.00813 0.12429 -3.02843 -1.95554 1.17493 2.31105 -0.84167 3.12242 -0.01444 -0.00591 3.14042 -3.13460 0.00590 0.00012 3.14063 -0.00264 -3.13999 3.13419 -0.00315 0.00550 -3.14032 -3.13499 0.00238 -3.13327 -1.05011 1.06546 1.08501 -3.11502 -0.99944 -1.07272 1.01043 3.12601 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00003 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00023 0.00023 0.00023 0.00026 0.00031 0.00004 0.00010 -0.00026 -0.00024 -0.00027 -0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00023 -0.00022 -0.00003 -0.00001 -0.00008 -0.00005 0.00005 0.00001 0.00010 0.00006 0.00005 0.00005 0.00004 0.00004 0.00007 0.00007 0.00004 0.00003 0.00001 0.00000 -0.00007 -0.00005 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00009 -0.00008 -0.00007 -0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00005 -0.00008 0.00007 0.00007 0.00004 0.00004 0.00004 0.00009 0.00005 -0.00008 -0.00011 -0.00002 0.00002 -0.00001 0.00014 0.00018 0.00016 0.00010 0.00008 -0.00004 -0.00007 0.00001 0.00001 0.00004 0.00004 -0.00007 0.00001 -0.00011 -0.00002 -0.00011 -0.00011 -0.00014 -0.00014 -0.00012 -0.00012 -0.00003 -0.00002 -0.00002 -0.00001 0.00007 0.00006 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00007 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00003 -0.00005 -0.00007 0.00005 0.00006 0.00027 0.00028 0.00027 0.00035 0.00037 -0.00003 -0.00001 -0.00028 -0.00023 -0.00027 0.00010 0.00016 0.00011 0.00007 0.00005 -0.00028 -0.00029 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00002 -0.00000 0.00004 -0.00006 -0.00006 -0.00010 -0.00009 -0.00006 -0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 -0.00005 -0.00013 -0.00011 -0.00010 3.33337 3.32808 3.37052 2.50364 2.76894 2.30699 2.29842 2.65751 2.75832 2.60962 2.66350 2.64802 2.86724 2.05991 2.05305 2.62266 2.63327 2.62793 2.04616 2.63117 2.04519 2.04607 2.85297 2.06210 2.06196 2.06536 2.06469 2.06457 1.58725 2.05389 2.21314 2.00779 2.05029 1.95994 2.27685 2.04640 2.00474 1.87503 1.93780 1.86822 1.90229 1.86962 1.94341 2.19285 2.14686 2.15963 1.92433 2.19919 2.15169 2.03249 2.09898 2.06542 2.10417 2.11359 2.18395 1.97568 2.12349 2.11123 2.07437 2.09759 2.09743 2.09792 2.08783 1.86618 1.88375 1.88155 1.96326 1.96024 1.90521 1.90455 1.93399 1.93717 1.89293 1.89238 1.90182 0.01305 -3.11662 3.10533 -0.04412 0.03952 -3.11365 3.07461 -1.09251 0.96332 -3.02813 0.11141 -0.05755 3.08199 1.20366 -3.00346 -0.96446 -1.76325 0.31281 2.35181 0.06608 -3.08359 3.05348 -0.09619 0.02102 -3.13212 -3.11882 0.01122 -0.01336 3.13563 3.12610 -0.00809 0.12423 -3.02848 -1.95564 1.17483 2.31099 -0.84172 3.12243 -0.01442 -0.00592 3.14041 -3.13460 0.00591 0.00009 3.14060 -0.00262 -3.13997 3.13421 -0.00314 0.00550 -3.14031 -3.13500 0.00238 -3.13335 -1.05018 1.06541 1.08494 -3.11508 -0.99949 -1.07285 1.01032 3.12591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000986 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.555414e-09 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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7639 1.7612 1.7836 1.3249 1.4652 1.2208 1.2163 1.4063 1.4596 1.381 1.4095 1.4013 1.5173 1.0901 1.0864 1.3879 1.3935 1.3906 1.0828 1.3924 1.0823 1.0827 1.5097 1.0912 1.0911 1.0929 1.0926 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9427 117.6788 126.8051 115.0381 117.4743 112.2962 130.4535 117.2502 114.8629 107.4314 111.0273 107.0384 108.994 107.124 111.3491 125.6413 123.0059 123.7379 110.2562 126.0042 123.2827 116.4534 120.2626 118.3399 120.5603 121.0993 125.1309 113.1977 121.668 120.9644 118.8525 120.1831 120.1739 120.2014 119.6242 106.9244 107.9313 107.8074 112.4857 112.3125 109.1593 109.1223 110.8087 110.992 108.4571 108.4265 108.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 0.7448 -178.5708 177.9248 -2.5242 2.2614 -178.402 176.1467 -62.612 55.1791 -173.5191 6.3625 -3.2957 176.586 68.9812 -172.0726 -55.2436 -101.0329 17.9133 134.7423 3.7824 -176.6792 174.9675 -5.4941 1.2057 -179.4575 -178.693 0.6438 -0.764 179.6573 179.1128 -0.4658 7.1214 -173.516 -112.0442 67.3183 132.4134 -48.2241 178.9014 -0.8273 -0.3385 179.9328 -179.5995 0.338 0.0071 179.9446 -0.1512 -179.9079 179.5761 -0.1807 0.3149 -179.9269 -179.6217 0.1364 -179.523 -60.1671 61.0465 62.1667 -178.4774 -57.2637 -61.4622 57.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0302124411 PCM SMD-Coulomb. 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3.50763 3.52100 3.58624 3.61833 3.65787 3.72468 3.73956 3.81258 3.81822 3.82990 3.83582 3.83651 3.93061 3.95671 4.02715 4.06893 4.10504 4.11900 4.13118 4.18585 4.30828 4.83630 4.88276 5.01342 5.03218 5.07272 5.07661 5.20549 5.22037 5.40368 5.68401 5.75994 5.88588 8.01261 9.84645 17.29790 17.50012 17.54951 23.50971 23.83998 23.87112 23.87703 23.89066 23.92374 23.95298 24.00326 24.03459 24.08485 24.19252 25.97261 26.36172 26.74000 35.57044 49.91624 50.00449 50.01684 189.18877 215.85182 1-A. -3.8251 3.9151 3.8867 6.7131 -109.3263 -124.1436 -106.6619 -6.3148 5.4092 -0.3072 4.0510 -10.7664 6.7154 -6.3148 5.4092 -0.3072 -49.2424 71.9788 -1.8853 -6.3682 -2.2321 63.5985 17.2333 0.4481 23.3789 -1.5593 -2742.8408 -2003.0284 -1009.0522 -59.5438 56.5401 -27.9687 -46.0565 32.7449 -1.0506 -722.2865 -588.1452 -507.7185 33.5996 -21.2185 -4.5777 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.708,-1.6163,2.0292;-2.3058,1.1444,-1.5057;1.9418,.6339,-.3452;-.9425,3.127,-.3651;2.8523,1.3478,1.5914;-.5762,.9819,.4374;-.9379,-.3496,.1653;.4754,1.4348,1.3428;-1.8951,-.4438,-.865;-1.1581,1.9255,-.386;-.5001,-1.5474,.7458;-2.416,-1.6527,-1.3047;1.8886,1.1311,.8817;-1.0135,-2.7675,.3105;-1.9659,-2.8231,-.7037;3.2584,.2712,-.8761;3.0292,-.3508,-2.2326;.3918,2.5186,1.424;.3335,1.0274,2.3398;-3.1511,-1.6789,-2.0993;-.6585,-3.6788,.7742;-2.3509,-3.783,-1.0242;3.8608,1.1795,-.9299;3.7211,-.4244,-.1743;3.9917,-.6438,-2.6594;2.4018,-1.2415,-2.1501;2.5514,.3583,-2.9126; 0.000000 5.403766 0.000000 3.496212 4.432757 0.000000 5.563722 2.662756 3.812426 0.000000 3.684460 6.019902 2.255929 4.625255 0.000000 3.306591 2.606484 2.659675 2.319369 3.635928 0.000000 2.790677 2.625941 3.085582 3.516765 4.390961 1.406290 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2.390420 5.599666 4.188017 4.680117 4.635515 4.742703 5.111435 5.111193 4.770607 5.675013 3.632558 5.352661 5.779294 1.509737 0.000000 4.190873 4.212969 3.014078 2.313281 2.729909 2.066887 3.402800 1.090058 4.386952 2.455630 4.217608 5.720975 2.111772 5.581967 6.214501 4.307989 5.344124 0.000000 2.688033 4.665625 3.154527 3.654158 2.647087 2.109230 2.870704 1.086427 4.171547 3.234447 3.140910 5.293873 2.134349 4.509315 5.419989 4.412416 5.483883 1.750984 0.000000 5.651694 3.006352 5.862043 5.566164 7.669613 4.488303 3.434210 5.890166 2.150966 4.460897 3.890994 1.082778 6.494714 3.400247 2.159123 6.810339 6.322778 6.525750 6.258773 0.000000 2.774301 5.583444 5.158889 6.906278 6.185511 4.673546 3.395941 5.268560 3.831596 5.744894 2.137418 3.393462 5.443789 1.082270 2.150628 5.802427 5.806474 6.319280 5.057994 4.297569 0.000000 4.834829 4.951070 6.196546 7.082753 7.761431 5.290543 3.898693 6.388701 3.373914 5.866610 3.399453 2.149665 6.764203 2.145077 1.082734 6.922598 6.495002 7.295653 6.454641 2.494600 2.471695 0.000000 5.149044 6.193530 2.078980 5.213764 2.720783 4.647123 5.154192 4.085537 5.980733 5.103094 5.409422 6.896377 2.678395 6.393465 7.072628 1.091221 2.174907 4.400932 4.812126 7.661912 6.850624 7.951109 0.000000 3.918508 6.368497 2.077337 5.864960 2.648303 4.562771 4.672039 4.036476 5.658530 5.419731 4.463931 6.360106 2.625430 5.304892 6.194827 1.091142 2.172728 4.722305 4.461460 7.246176 5.538229 6.990848 1.778455 0.000000 5.806140 6.647343 3.345151 6.620322 4.830544 5.753154 5.689220 5.718600 6.157416 6.187877 5.708642 6.626609 4.484688 6.195367 6.638296 2.134219 1.092939 6.295561 6.416199 7.239144 6.528800 7.263397 2.516428 2.509381 0.000000 4.525081 5.316912 2.643207 5.783974 4.572392 4.528519 4.160654 4.803555 4.555327 5.080850 4.111134 4.908696 3.883897 4.477476 4.865216 2.155235 1.092589 5.563555 5.439270 5.570366 4.884417 5.505905 3.078752 2.512401 1.773240 0.000000 5.631940 5.117541 2.653115 5.134420 4.621246 4.625279 4.706413 4.855593 4.960517 4.753919 5.131063 5.595033 3.928497 5.733050 5.950337 2.157472 1.092524 5.304416 5.740640 6.109847 6.339888 6.689441 2.513955 3.078869 1.772846 1.778561 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.666,2.281,-1.2986;-2.2323,-1.9591,.3813;1.875,-.3221,.6978;-.1667,-3.1935,-.7588;3.3617,-.2123,-.9954;-.2103,-.8766,-.8571;-.9657,.2106,-.3827;1.1024,-.8184,-1.4926;-2.1233,-.2029,.3069;-.693,-2.1216,-.5049;-.7413,1.5896,-.4905;-3.0335,.6879,.8582;2.239,-.413,-.5729;-1.6464,2.4937,.0618;-2.7856,2.0501,.7283;2.8894,.0983,1.6679;2.198,.2118,3.0053;1.3312,-1.8182,-1.8616;1.0899,-.155,-2.3529;-3.911,.3264,1.3794;-1.4502,3.5537,-.0341;-3.475,2.7717,1.1482;3.6827,-.651,1.6705;3.2986,1.0519,1.3308;2.9234,.533,3.7571;1.3926,.949,2.9645;1.7833,-.7505,3.3145; 0.4648442 0.3649303 0.2861239 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.70D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.61D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 -1.50491253e+00 1.54033126e+00 1.52915548e+00 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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009622127 -0.002645354 0.011384094 -0.008689591 0.003850131 -0.010680257 -0.005455128 -0.001682358 -0.007859423 0.004795170 0.020766010 -0.000295777 0.012980878 0.001549568 0.009997519 0.000663261 0.001651432 0.003417266 -0.000599957 -0.003291597 0.001352897 0.000570195 0.004419584 0.007081414 -0.002295252 -0.003559875 -0.001843618 -0.002149360 -0.007529747 0.000255328 -0.004058919 -0.001540998 -0.003761779 -0.003517890 -0.001608020 -0.003570162 -0.009387522 0.004117592 0.000979394 0.000664118 -0.005029777 0.001635182 -0.002015906 -0.003999446 -0.001425521 0.011108630 -0.003699770 -0.005104720 -0.000085569 -0.000714602 -0.002874265 0.000737686 0.000417787 -0.001766509 0.000952276 -0.001311539 -0.000277258 -0.000726503 0.000330658 -0.000898564 0.000692448 -0.000497083 0.000791411 -0.000596424 -0.001440605 -0.000345520 -0.001313352 0.001827439 0.001666917 -0.001524928 -0.000258818 0.002031697 0.002447465 -0.000762737 -0.000676850 -0.001803812 -0.001387831 0.000851543 -0.001014141 0.002029955 -0.000064439 0.020766010 0.004801262 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1564.32801418336 -1564.32801620267 -0.000002019310 -1564.32801619554 0.000000007134 -1564.32801623501 -0.000000039465 -1564.32801623706 -0.000000002055 -1564.32801623726 -0.000000000201 -1564.32801623735 -0.000000000089 -1564.32801623739 -0.000000000040 -1564.32801624 8 1.559850323167e+03 -6.682152966706e+03 2.060824539606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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) PT19533.400S 2024-09-12T07:04:06.000 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.387791 -0.195471 0.056996 -0.461914 -0.360271 0.378650 -0.553488 -0.756912 0.115246 0.188892 0.090900 0.292613 0.395965 -0.362546 -0.560449 -0.104063 -0.517617 0.260916 0.277492 0.180588 0.185495 0.177725 0.189626 0.200427 0.170163 0.161046 0.162200 -0.00000 -101.56927 -88.89314 -19.18485 -19.13124 -19.13070 -14.39744 -10.32638 -10.32432 -10.25766 -10.25675 -10.23476 -10.23306 -10.22951 -10.19583 -10.19450 -10.18938 -10.16106 -9.48419 -7.97996 -7.24881 -7.23893 -7.23864 -5.94313 -5.93978 -5.93466 -1.12813 -1.08507 -1.04017 -1.00138 -0.90511 -0.87295 -0.82576 -0.79119 -0.77041 -0.75086 -0.73320 -0.65524 -0.64633 -0.61926 -0.60410 -0.57920 -0.55523 -0.52579 -0.51669 -0.50663 -0.49755 -0.49453 -0.47715 -0.46472 -0.45783 -0.45470 -0.44575 -0.41811 -0.41345 -0.40974 -0.40059 -0.39424 -0.39104 -0.36948 -0.36518 -0.36345 -0.36220 -0.34377 -0.33019 -0.32314 -0.31564 -0.30636 -0.30110 -0.25185 -0.24260 -0.03854 -0.03360 -0.02424 -0.01445 -0.00628 -0.00156 0.00939 0.01657 0.02032 0.02308 0.03425 0.04093 0.04402 0.05118 0.05335 0.05619 0.06441 0.06779 0.07163 0.07573 0.07905 0.08365 0.08512 0.09464 0.09976 0.10295 0.10606 0.10734 0.11425 0.11671 0.11994 0.12584 0.12744 0.13384 0.13840 0.14004 0.14408 0.14898 0.15341 0.15456 0.15933 0.16358 0.16433 0.16939 0.17737 0.17948 0.18157 0.18707 0.19152 0.19393 0.19543 0.20121 0.20708 0.21014 0.21462 0.21680 0.22205 0.22508 0.22873 0.23074 0.23566 0.24093 0.24286 0.24307 0.24864 0.25154 0.25510 0.25846 0.26503 0.26747 0.27111 0.28010 0.28638 0.28921 0.29671 0.30132 0.30639 0.31272 0.31500 0.31767 0.32799 0.32911 0.33518 0.33721 0.33960 0.34496 0.35337 0.35527 0.36408 0.36845 0.37788 0.39054 0.39560 0.40559 0.40957 0.41452 0.42175 0.42680 0.44677 0.45646 0.46172 0.47542 0.48798 0.49229 0.50068 0.51056 0.51458 0.52434 0.53728 0.54414 0.55081 0.55941 0.56233 0.57656 0.58050 0.59179 0.60154 0.60392 0.61160 0.62676 0.62849 0.63730 0.63811 0.64378 0.65016 0.65831 0.66356 0.67581 0.67912 0.69071 0.69203 0.71115 0.71508 0.72727 0.73135 0.73637 0.74965 0.75180 0.75571 0.78386 0.78852 0.79880 0.80725 0.81452 0.81658 0.82946 0.83556 0.84152 0.86192 0.86332 0.87450 0.88050 0.89113 0.89774 0.90931 0.91427 0.92368 0.93827 0.94082 0.94463 0.96395 0.98588 0.99894 1.00062 1.00790 1.02798 1.03554 1.04999 1.05320 1.07225 1.08698 1.10278 1.10667 1.11448 1.13525 1.14029 1.14905 1.16850 1.18461 1.20024 1.22053 1.22256 1.23397 1.24140 1.25036 1.25604 1.26355 1.27508 1.29458 1.30979 1.31532 1.33766 1.35937 1.36768 1.39907 1.42349 1.44064 1.46437 1.46891 1.48539 1.51227 1.51587 1.53407 1.53806 1.55792 1.56631 1.57762 1.58635 1.59341 1.59467 1.60448 1.61561 1.62293 1.63486 1.64652 1.65194 1.66326 1.68051 1.68471 1.69747 1.71906 1.72506 1.73679 1.75163 1.76339 1.77448 1.78957 1.80159 1.82376 1.82733 1.84934 1.86332 1.87479 1.89461 1.89558 1.90960 1.91717 1.92359 1.95061 1.96118 1.97461 1.99446 2.00157 2.02294 2.02314 2.03542 2.05694 2.06778 2.08473 2.12083 2.13292 2.15630 2.17365 2.18560 2.20406 2.22666 2.25550 2.30129 2.30324 2.31638 2.32131 2.35138 2.36680 2.39921 2.43312 2.45538 2.46442 2.47277 2.48787 2.51032 2.52351 2.54539 2.56014 2.57289 2.60030 2.61588 2.62089 2.64799 2.66730 2.67953 2.68815 2.69354 2.70076 2.71963 2.72599 2.74316 2.76604 2.77350 2.77877 2.78747 2.79671 2.80631 2.82897 2.83926 2.84804 2.86259 2.88155 2.89699 2.90740 2.91426 2.92095 2.94231 2.96555 3.00302 3.03590 3.07277 3.09402 3.12490 3.16010 3.18733 3.21243 3.21932 3.22771 3.25092 3.28965 3.32778 3.33765 3.35273 3.38174 3.43990 3.47975 3.50748 3.56534 3.59589 3.63392 3.70042 3.72199 3.80719 3.80814 3.82502 3.82618 3.83078 3.92249 3.94868 4.01908 4.05063 4.09697 4.10735 4.11808 4.16856 4.29503 4.82026 4.84856 4.98956 5.02244 5.06301 5.07114 5.19866 5.21135 5.38693 5.65193 5.74350 5.86689 7.99063 9.82734 17.29339 17.48751 17.53646 23.49942 23.80659 23.84358 23.86363 23.87612 23.90710 23.93166 23.99113 24.00055 24.06103 24.16454 25.96445 26.33826 26.72185 35.54789 49.91254 49.98901 50.00127 189.16491 215.83098 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.377894 -0.193505 0.028109 -0.459190 -0.366934 0.376147 -0.506313 -0.788050 0.123798 0.177256 0.101730 0.225797 0.447722 -0.363334 -0.552253 -0.063957 -0.550672 0.260012 0.280153 0.183648 0.189262 0.180620 0.196107 0.195313 0.172704 0.163816 0.164121 -0.00000 -1.46190600e+00 1.96760174e+00 1.43898405e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7158 5.0011 3.6575 7.2247 -110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393 2.8859 -9.9064 7.0205 -5.0651 5.7881 0.7393 -56.0143 81.7787 1.0348 -2.1249 13.4884 64.3816 19.6634 -3.0197 17.6527 -2.9586 -2796.6116 -2057.6960 -1035.0201 -19.1900 68.8094 -55.2728 -38.6226 34.8712 4.6400 -718.8799 -594.4449 -509.9709 20.9965 -24.3216 4.3808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1564.3280162 6.636E-9 7.323E-6 3.2018909,-4.3632147,1.1613237,3.6977957,-6.1268574,3.0849487 C01 [X(C11H10Cl1N1O3S1)] -0.5713836 -2.5790831 -1.0493579 0.000003769 0.000000433 -0.000002227 -0.000003195 -0.000006158 0.000004145 -0.000009459 0.000011656 0.000024920 0.000000309 0.000000527 0.000002344 0.000014615 0.000005800 0.000002316 -0.000009580 0.000002886 0.000015276 0.000006573 -0.000004179 0.000003238 0.000004650 0.000003512 -0.000009439 -0.000003965 0.000007522 -0.000002766 0.000008261 0.000004586 -0.000006040 0.000001529 0.000001131 0.000007407 -0.000001890 -0.000001100 0.000006701 -0.000005832 -0.000017028 -0.000032379 -0.000001096 0.000001695 0.000002061 -0.000001105 0.000000486 0.000004337 0.000012262 -0.000004775 -0.000018928 -0.000004521 -0.000001450 0.000001858 0.000001681 0.000000346 0.000001789 0.000005160 0.000002416 0.000000794 -0.000003674 0.000001522 0.000006440 0.000000609 0.000000448 0.000003812 -0.000002477 0.000000513 0.000007497 -0.000001264 -0.000003008 -0.000005391 -0.000001971 -0.000001892 -0.000003094 -0.000002916 -0.000002627 -0.000007378 -0.000002772 -0.000001469 -0.000003091 -0.000003702 -0.000001792 -0.000004203 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.708,-1.6163,2.0292;-2.3058,1.1444,-1.5057;1.9418,.6339,-.3452;-.9425,3.127,-.3651;2.8523,1.3478,1.5914;-.5762,.9819,.4374;-.9379,-.3496,.1653;.4754,1.4348,1.3428;-1.8951,-.4438,-.865;-1.1581,1.9255,-.386;-.5001,-1.5474,.7458;-2.416,-1.6527,-1.3047;1.8886,1.1311,.8817;-1.0135,-2.7675,.3105;-1.9659,-2.8231,-.7037;3.2584,.2712,-.8761;3.0292,-.3508,-2.2326;.3918,2.5186,1.424;.3335,1.0274,2.3398;-3.1511,-1.6789,-2.0993;-.6585,-3.6788,.7742;-2.3509,-3.783,-1.0242;3.8608,1.1795,-.9299;3.7211,-.4244,-.1743;3.9917,-.6438,-2.6594;2.4018,-1.2415,-2.1501;2.5514,.3583,-2.9126; Gaussian 16 GINC-GARGANTA ALCAMI Optimization benazolin_ethyl CONF10 water EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.708,-1.6163,2.0292;-2.3058,1.1444,-1.5057;1.9418,.6339,-.3452;-.9425,3.127,-.3651;2.8523,1.3478,1.5914;-.5762,.9819,.4374;-.9379,-.3496,.1653;.4754,1.4348,1.3428;-1.8951,-.4438,-.865;-1.1581,1.9255,-.386;-.5001,-1.5474,.7458;-2.416,-1.6527,-1.3047;1.8886,1.1311,.8817;-1.0135,-2.7675,.3105;-1.9659,-2.8231,-.7037;3.2584,.2712,-.8761;3.0292,-.3508,-2.2326;.3918,2.5186,1.424;.3335,1.0274,2.3398;-3.1511,-1.6789,-2.0993;-.6585,-3.6788,.7742;-2.3509,-3.783,-1.0242;3.8608,1.1795,-.9299;3.7211,-.4244,-.1743;3.9917,-.6438,-2.6594;2.4018,-1.2415,-2.1501;2.5514,.3583,-2.9126; Optimization benazolin_ethyl CONF10 water 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7639 1.7612 1.7836 1.3249 1.4652 1.2208 1.2163 1.4063 1.4596 1.381 1.4095 1.4013 1.5173 1.0901 1.0864 1.3879 1.3935 1.3906 1.0828 1.3924 1.0823 1.0827 1.5097 1.0912 1.0911 1.0929 1.0926 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9427 117.6788 126.8051 115.0381 117.4743 112.2962 130.4535 117.2502 114.8629 107.4314 111.0273 107.0384 108.994 107.124 111.3491 125.6413 123.0059 123.7379 110.2562 126.0042 123.2827 116.4534 120.2626 118.3399 120.5603 121.0993 125.1309 113.1977 121.668 120.9644 118.8525 120.1831 120.1739 120.2014 119.6242 106.9244 107.9313 107.8074 112.4857 112.3125 109.1593 109.1223 110.8087 110.992 108.4571 108.4265 108.9663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 0.7448 -178.5708 177.9248 -2.5242 2.2614 -178.402 176.1467 -62.612 55.1791 -173.5191 6.3625 -3.2957 176.586 68.9812 -172.0726 -55.2436 -101.0329 17.9133 134.7423 3.7824 -176.6792 174.9675 -5.4941 1.2057 -179.4575 -178.693 0.6438 -0.764 179.6573 179.1128 -0.4658 7.1214 -173.516 -112.0442 67.3183 132.4134 -48.2241 178.9014 -0.8273 -0.3385 179.9328 -179.5995 0.338 0.0071 179.9446 -0.1512 -179.9079 179.5761 -0.1807 0.3149 -179.9269 -179.6217 0.1364 -179.523 -60.1671 61.0465 62.1667 -178.4774 -57.2637 -61.4622 57.8937 179.1073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00246 0.00271 0.00345 0.00622 0.01256 0.01664 0.01712 0.01762 0.01824 0.01960 0.02188 0.02386 0.02437 0.02809 0.03213 0.04276 0.04394 0.04471 0.04541 0.04791 0.05102 0.05452 0.06191 0.09105 0.09397 0.11029 0.12026 0.12095 0.12268 0.12390 0.13165 0.13490 0.14593 0.15399 0.16484 0.16589 0.18561 0.18602 0.19093 0.19383 0.21241 0.21561 0.22142 0.22911 0.23562 0.24326 0.24548 0.26343 0.27985 0.28953 0.32052 0.32337 0.33021 0.33465 0.33655 0.33687 0.34336 0.34380 0.34999 0.35271 0.35842 0.36065 0.36264 0.36512 0.37323 0.40410 0.41611 0.44810 0.45177 0.46123 0.49835 0.69948 0.74626 0.80141 Angle between quadratic step and forces= 72.91 degrees. 1 2 0.00033881 0.00000004 0.00000002 0.00000001 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 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 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 3.33335 3.32810 3.37051 2.50368 2.76887 2.30700 2.29841 2.65750 2.75831 2.60962 2.66349 2.64802 2.86723 2.05991 2.05305 2.62266 2.63327 2.62793 2.04615 2.63117 2.04519 2.04607 2.85299 2.06211 2.06196 2.06536 2.06469 2.06457 1.58725 2.05388 2.21317 2.00779 2.05031 1.95994 2.27684 2.04640 2.00474 1.87503 1.93779 1.86817 1.90230 1.86967 1.94341 2.19286 2.14686 2.15963 1.92433 2.19919 2.15169 2.03250 2.09898 2.06542 2.10417 2.11358 2.18395 1.97567 2.12351 2.11123 2.07437 2.09759 2.09743 2.09791 2.08784 1.86618 1.88376 1.88159 1.96325 1.96022 1.90519 1.90454 1.93398 1.93718 1.89293 1.89240 1.90182 0.01300 -3.11665 3.10537 -0.04406 0.03947 -3.11370 3.07434 -1.09279 0.96306 -3.02848 0.11105 -0.05752 3.08201 1.20395 -3.00323 -0.96418 -1.76336 0.31265 2.35170 0.06602 -3.08363 3.05376 -0.09589 0.02104 -3.13212 -3.11878 0.01124 -0.01333 3.13561 3.12611 -0.00813 0.12429 -3.02843 -1.95554 1.17493 2.31105 -0.84167 3.12242 -0.01444 -0.00591 3.14042 -3.13460 0.00590 0.00012 3.14063 -0.00264 -3.13999 3.13419 -0.00315 0.00550 -3.14032 -3.13499 0.00238 -3.13327 -1.05011 1.06546 1.08501 -3.11502 -0.99944 -1.07272 1.01043 3.12601 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00008 0.00008 -0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00004 -0.00008 -0.00014 0.00008 0.00008 0.00027 0.00029 0.00027 0.00048 0.00053 -0.00016 -0.00011 -0.00031 -0.00024 -0.00028 0.00035 0.00041 0.00037 0.00019 0.00014 -0.00038 -0.00044 0.00005 0.00006 0.00001 0.00001 -0.00012 -0.00005 -0.00006 0.00000 -0.00018 -0.00018 -0.00023 -0.00022 -0.00019 -0.00019 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00009 -0.00008 -0.00007 -0.00001 -0.00003 0.00001 -0.00008 0.00008 -0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00004 -0.00008 -0.00014 0.00008 0.00008 0.00027 0.00029 0.00027 0.00048 0.00053 -0.00016 -0.00011 -0.00031 -0.00024 -0.00028 0.00035 0.00041 0.00037 0.00019 0.00014 -0.00038 -0.00044 0.00005 0.00006 0.00001 0.00001 -0.00012 -0.00005 -0.00006 0.00000 -0.00018 -0.00018 -0.00023 -0.00022 -0.00019 -0.00019 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00009 -0.00008 -0.00007 3.33334 3.32807 3.37052 2.50360 2.76894 2.30699 2.29844 2.65752 2.75831 2.60965 2.66350 2.64802 2.86725 2.05991 2.05305 2.62266 2.63328 2.62793 2.04616 2.63117 2.04520 2.04607 2.85297 2.06210 2.06196 2.06536 2.06469 2.06457 1.58725 2.05391 2.21314 2.00778 2.05027 1.95993 2.27685 2.04641 2.00474 1.87504 1.93779 1.86822 1.90228 1.86963 1.94342 2.19285 2.14685 2.15964 1.92433 2.19918 2.15169 2.03250 2.09897 2.06542 2.10416 2.11359 2.18396 1.97569 2.12348 2.11123 2.07437 2.09759 2.09743 2.09792 2.08783 1.86617 1.88375 1.88153 1.96327 1.96025 1.90520 1.90455 1.93399 1.93717 1.89293 1.89238 1.90183 0.01305 -3.11661 3.10530 -0.04419 0.03955 -3.11362 3.07461 -1.09250 0.96333 -3.02800 0.11158 -0.05768 3.08190 1.20364 -3.00347 -0.96447 -1.76301 0.31306 2.35207 0.06621 -3.08350 3.05337 -0.09633 0.02110 -3.13207 -3.11878 0.01125 -0.01345 3.13556 3.12605 -0.00813 0.12411 -3.02860 -1.95577 1.17470 2.31086 -0.84186 3.12241 -0.01444 -0.00592 3.14041 -3.13456 0.00594 0.00011 3.14061 -0.00264 -3.13999 3.13419 -0.00317 0.00551 -3.14030 -3.13498 0.00240 -3.13330 -1.05013 1.06545 1.08499 -3.11504 -0.99945 -1.07281 1.01036 3.12594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001256 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.494110e-09 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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7639 1.7612 1.7836 1.3249 1.4652 1.2208 1.2163 1.4063 1.4596 1.381 1.4095 1.4013 1.5173 1.0901 1.0864 1.3879 1.3935 1.3906 1.0828 1.3924 1.0823 1.0827 1.5097 1.0912 1.0911 1.0929 1.0926 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9427 117.6788 126.8051 115.0381 117.4743 112.2962 130.4535 117.2502 114.8629 107.4314 111.0273 107.0384 108.994 107.124 111.3491 125.6413 123.0059 123.7379 110.2562 126.0042 123.2827 116.4534 120.2626 118.3399 120.5603 121.0993 125.1309 113.1977 121.668 120.9644 118.8525 120.1831 120.1739 120.2014 119.6242 106.9244 107.9313 107.8074 112.4857 112.3125 109.1593 109.1223 110.8087 110.992 108.4571 108.4265 108.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 0.7448 -178.5708 177.9248 -2.5242 2.2614 -178.402 176.1467 -62.612 55.1791 -173.5191 6.3625 -3.2957 176.586 68.9812 -172.0726 -55.2436 -101.0329 17.9133 134.7423 3.7824 -176.6792 174.9675 -5.4941 1.2057 -179.4575 -178.693 0.6438 -0.764 179.6573 179.1128 -0.4658 7.1214 -173.516 -112.0442 67.3183 132.4134 -48.2241 178.9014 -0.8273 -0.3385 179.9328 -179.5995 0.338 0.0071 179.9446 -0.1512 -179.9079 179.5761 -0.1807 0.3149 -179.9269 -179.6217 0.1364 -179.523 -60.1671 61.0465 62.1667 -178.4774 -57.2637 -61.4622 57.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1497.1694484563 27 27 27 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 -0.0301685760 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.403766 0.000000 3.496212 4.432757 0.000000 5.563722 2.662756 3.812426 0.000000 3.684460 6.019902 2.255929 4.625255 0.000000 3.306591 2.606484 2.659675 2.319369 3.635928 0.000000 2.790677 2.625941 3.085582 3.516765 4.390961 1.406290 0.000000 3.135979 3.991615 2.375104 2.791100 2.391461 1.459634 2.562746 0.000000 4.065404 1.761153 4.019075 3.729293 5.637458 2.338423 1.409458 3.744613 0.000000 4.675463 1.783597 3.358417 1.220810 4.508496 1.380951 2.351273 2.428463 2.527100 0.000000 1.763934 3.946678 3.451319 4.824914 4.509544 2.549192 1.401272 3.193985 2.399747 3.711526 0.000000 4.569050 2.806480 5.013931 5.089124 6.719021 3.655238 2.458414 4.990138 1.387851 3.902555 2.808294 0.000000 3.202938 4.826277 1.324891 3.681397 1.216267 2.508973 3.270329 1.517272 4.455043 3.394152 3.591542 5.573115 0.000000 2.691308 4.502494 4.553418 5.933530 5.789743 3.776984 2.423515 4.576233 2.749352 4.746684 1.393468 2.412257 4.893683 0.000000 4.009367 4.062077 5.229662 6.046957 6.773377 4.208490 2.816080 5.317642 2.385869 4.827342 2.424231 1.390643 5.745124 1.392355 0.000000 4.302088 5.667363 1.465222 5.105271 2.722670 4.115164 4.367985 3.744698 5.202813 4.741525 4.479349 6.006974 2.388660 5.375035 6.074317 0.000000 5.015176 5.587996 2.390420 5.599666 4.188017 4.680117 4.635515 4.742703 5.111435 5.111193 4.770607 5.675013 3.632558 5.352661 5.779294 1.509737 0.000000 4.190873 4.212969 3.014078 2.313281 2.729909 2.066887 3.402800 1.090058 4.386952 2.455630 4.217608 5.720975 2.111772 5.581967 6.214501 4.307989 5.344124 0.000000 2.688033 4.665625 3.154527 3.654158 2.647087 2.109230 2.870704 1.086427 4.171547 3.234447 3.140910 5.293873 2.134349 4.509315 5.419989 4.412416 5.483883 1.750984 0.000000 5.651694 3.006352 5.862043 5.566164 7.669613 4.488303 3.434210 5.890166 2.150966 4.460897 3.890994 1.082778 6.494714 3.400247 2.159123 6.810339 6.322778 6.525750 6.258773 0.000000 2.774301 5.583444 5.158889 6.906278 6.185511 4.673546 3.395941 5.268560 3.831596 5.744894 2.137418 3.393462 5.443789 1.082270 2.150628 5.802427 5.806474 6.319280 5.057994 4.297569 0.000000 4.834829 4.951070 6.196546 7.082753 7.761431 5.290543 3.898693 6.388701 3.373914 5.866610 3.399453 2.149665 6.764203 2.145077 1.082734 6.922598 6.495002 7.295653 6.454641 2.494600 2.471695 0.000000 5.149044 6.193530 2.078980 5.213764 2.720783 4.647123 5.154192 4.085537 5.980733 5.103094 5.409422 6.896377 2.678395 6.393465 7.072628 1.091221 2.174907 4.400932 4.812126 7.661912 6.850624 7.951109 0.000000 3.918508 6.368497 2.077337 5.864960 2.648303 4.562771 4.672039 4.036476 5.658530 5.419731 4.463931 6.360106 2.625430 5.304892 6.194827 1.091142 2.172728 4.722305 4.461460 7.246176 5.538229 6.990848 1.778455 0.000000 5.806140 6.647343 3.345151 6.620322 4.830544 5.753154 5.689220 5.718600 6.157416 6.187877 5.708642 6.626609 4.484688 6.195367 6.638296 2.134219 1.092939 6.295561 6.416199 7.239144 6.528800 7.263397 2.516428 2.509381 0.000000 4.525081 5.316912 2.643207 5.783974 4.572392 4.528519 4.160654 4.803555 4.555327 5.080850 4.111134 4.908696 3.883897 4.477476 4.865216 2.155235 1.092589 5.563555 5.439270 5.570366 4.884417 5.505905 3.078752 2.512401 1.773240 0.000000 5.631940 5.117541 2.653115 5.134420 4.621246 4.625279 4.706413 4.855593 4.960517 4.753919 5.131063 5.595033 3.928497 5.733050 5.950337 2.157472 1.092524 5.304416 5.740640 6.109847 6.339888 6.689441 2.513955 3.078869 1.772846 1.778561 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.666,2.281,-1.2986;-2.2323,-1.9591,.3813;1.875,-.3221,.6978;-.1667,-3.1935,-.7588;3.3617,-.2123,-.9954;-.2103,-.8766,-.8571;-.9657,.2106,-.3827;1.1024,-.8184,-1.4926;-2.1233,-.2029,.3069;-.693,-2.1216,-.5049;-.7413,1.5896,-.4905;-3.0335,.6879,.8582;2.239,-.413,-.5729;-1.6464,2.4937,.0618;-2.7856,2.0501,.7283;2.8894,.0983,1.6679;2.198,.2118,3.0053;1.3312,-1.8182,-1.8616;1.0899,-.155,-2.3529;-3.911,.3264,1.3794;-1.4502,3.5537,-.0341;-3.475,2.7717,1.1482;3.6827,-.651,1.6705;3.2986,1.0519,1.3308;2.9234,.533,3.7571;1.3926,.949,2.9645;1.7833,-.7505,3.3145; 0.4648442 0.3649303 0.2861239 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= 450 RedAO= T EigKep= 1.70D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.61D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.32801623746 -1564.32801624 1 1.559850321028e+03 -6.682152961031e+03 2.060824536070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8313 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5199905117. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 101475 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.15D-14 1.19D-09 XBig12= 2.41D+02 9.20D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.15D-14 1.19D-09 XBig12= 3.99D+01 1.08D+00. 81 vectors produced by pass 2 Test12= 3.15D-14 1.19D-09 XBig12= 4.47D-01 9.06D-02. 81 vectors produced by pass 3 Test12= 3.15D-14 1.19D-09 XBig12= 2.25D-03 4.99D-03. 81 vectors produced by pass 4 Test12= 3.15D-14 1.19D-09 XBig12= 7.11D-06 3.07D-04. 74 vectors produced by pass 5 Test12= 3.15D-14 1.19D-09 XBig12= 1.76D-08 1.07D-05. 40 vectors produced by pass 6 Test12= 3.15D-14 1.19D-09 XBig12= 3.60D-11 5.12D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.19D-09 XBig12= 6.11D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 522 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.825 -7.601 294.967 -52.930 8.481 198.940 283.034 -4.307 319.436 -64.826 5.364 213.431 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19476.200S 2024-09-12T07:47:32.000 -101.56927 -88.89314 -19.18485 -19.13124 -19.13070 -14.39744 -10.32638 -10.32432 -10.25766 -10.25675 -10.23476 -10.23306 -10.22951 -10.19583 -10.19450 -10.18938 -10.16106 -9.48419 -7.97996 -7.24881 -7.23893 -7.23864 -5.94313 -5.93978 -5.93466 -1.12813 -1.08507 -1.04017 -1.00138 -0.90511 -0.87295 -0.82576 -0.79119 -0.77041 -0.75086 -0.73320 -0.65524 -0.64633 -0.61926 -0.60410 -0.57920 -0.55523 -0.52579 -0.51669 -0.50663 -0.49755 -0.49453 -0.47715 -0.46472 -0.45783 -0.45470 -0.44575 -0.41811 -0.41345 -0.40974 -0.40059 -0.39424 -0.39104 -0.36948 -0.36518 -0.36345 -0.36220 -0.34377 -0.33019 -0.32314 -0.31564 -0.30636 -0.30110 -0.25185 -0.24260 -0.03854 -0.03360 -0.02424 -0.01445 -0.00628 -0.00156 0.00939 0.01657 0.02032 0.02308 0.03425 0.04093 0.04402 0.05118 0.05335 0.05619 0.06441 0.06779 0.07163 0.07573 0.07905 0.08365 0.08512 0.09464 0.09976 0.10295 0.10606 0.10734 0.11425 0.11671 0.11994 0.12584 0.12744 0.13384 0.13840 0.14004 0.14408 0.14898 0.15341 0.15456 0.15933 0.16358 0.16433 0.16939 0.17737 0.17948 0.18157 0.18707 0.19152 0.19393 0.19543 0.20121 0.20708 0.21014 0.21462 0.21680 0.22205 0.22508 0.22873 0.23074 0.23566 0.24093 0.24286 0.24307 0.24864 0.25154 0.25510 0.25846 0.26503 0.26747 0.27111 0.28010 0.28638 0.28921 0.29671 0.30132 0.30639 0.31272 0.31500 0.31767 0.32799 0.32911 0.33518 0.33721 0.33960 0.34496 0.35337 0.35527 0.36408 0.36845 0.37788 0.39054 0.39560 0.40559 0.40957 0.41452 0.42175 0.42680 0.44677 0.45646 0.46172 0.47542 0.48798 0.49229 0.50068 0.51056 0.51458 0.52434 0.53728 0.54414 0.55081 0.55941 0.56233 0.57656 0.58050 0.59179 0.60154 0.60392 0.61160 0.62676 0.62849 0.63730 0.63811 0.64378 0.65016 0.65831 0.66356 0.67581 0.67912 0.69071 0.69203 0.71115 0.71508 0.72727 0.73135 0.73637 0.74965 0.75180 0.75571 0.78386 0.78852 0.79880 0.80725 0.81452 0.81658 0.82946 0.83556 0.84152 0.86192 0.86332 0.87450 0.88050 0.89113 0.89774 0.90931 0.91427 0.92368 0.93827 0.94082 0.94463 0.96395 0.98588 0.99894 1.00062 1.00790 1.02798 1.03554 1.04999 1.05320 1.07225 1.08698 1.10278 1.10667 1.11448 1.13525 1.14029 1.14905 1.16850 1.18461 1.20024 1.22053 1.22256 1.23397 1.24140 1.25036 1.25604 1.26355 1.27508 1.29458 1.30979 1.31532 1.33766 1.35937 1.36768 1.39907 1.42349 1.44064 1.46437 1.46891 1.48539 1.51227 1.51587 1.53407 1.53806 1.55792 1.56631 1.57762 1.58635 1.59341 1.59467 1.60448 1.61561 1.62293 1.63486 1.64652 1.65194 1.66326 1.68051 1.68471 1.69747 1.71906 1.72506 1.73679 1.75163 1.76339 1.77448 1.78957 1.80159 1.82376 1.82733 1.84934 1.86332 1.87479 1.89461 1.89558 1.90960 1.91717 1.92359 1.95061 1.96118 1.97461 1.99446 2.00157 2.02294 2.02314 2.03542 2.05694 2.06778 2.08473 2.12083 2.13292 2.15630 2.17365 2.18560 2.20406 2.22666 2.25550 2.30129 2.30324 2.31638 2.32131 2.35138 2.36680 2.39921 2.43312 2.45538 2.46442 2.47277 2.48787 2.51032 2.52351 2.54539 2.56014 2.57289 2.60030 2.61588 2.62089 2.64799 2.66730 2.67953 2.68815 2.69354 2.70076 2.71963 2.72599 2.74316 2.76604 2.77350 2.77877 2.78747 2.79671 2.80631 2.82897 2.83926 2.84804 2.86259 2.88155 2.89699 2.90740 2.91426 2.92095 2.94231 2.96555 3.00302 3.03590 3.07277 3.09402 3.12490 3.16010 3.18733 3.21243 3.21932 3.22771 3.25092 3.28965 3.32778 3.33765 3.35273 3.38174 3.43990 3.47975 3.50748 3.56534 3.59589 3.63392 3.70042 3.72199 3.80719 3.80814 3.82502 3.82618 3.83078 3.92249 3.94868 4.01908 4.05063 4.09697 4.10735 4.11808 4.16856 4.29503 4.82026 4.84856 4.98956 5.02244 5.06301 5.07114 5.19866 5.21135 5.38693 5.65193 5.74350 5.86689 7.99063 9.82734 17.29339 17.48751 17.53646 23.49942 23.80659 23.84358 23.86363 23.87612 23.90710 23.93166 23.99113 24.00055 24.06103 24.16454 25.96445 26.33826 26.72185 35.54789 49.91254 49.98901 50.00127 189.16491 215.83098 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.377894 -0.193505 0.028109 -0.459190 -0.366934 0.376147 -0.506314 -0.788050 0.123798 0.177256 0.101730 0.225798 0.447722 -0.363334 -0.552253 -0.063957 -0.550672 0.260012 0.280153 0.183648 0.189262 0.180620 0.196107 0.195313 0.172704 0.163816 0.164121 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 Cl S O O O N C C C C C C C C C C C 0.377894 -0.193505 0.028109 -0.459190 -0.366934 0.376147 -0.506314 -0.247884 0.123798 0.177256 0.101730 0.409445 0.447722 -0.174072 -0.371633 0.327463 -0.050031 -0.00000 -1.46190706e+00 1.96760080e+00 1.43898472e+00 2.59825297e+02 -7.60149051e+00 2.94966657e+02 -5.29297500e+01 8.48062371e+00 1.98940205e+02 -8.3641 -2.1545 0.0020 0.0021 0.0023 4.6615 21.9141 28.0133 51.9717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7827 27.8287 51.9307 69.4333 82.3401 105.4930 141.2530 164.2957 208.7366 220.2851 252.5219 267.6214 304.4889 340.3036 367.3658 382.6746 387.0659 420.9528 459.7686 506.1129 510.1706 535.3649 546.7658 590.3320 627.8628 634.5479 679.4016 707.9949 731.4955 776.6175 805.2350 826.7320 864.8986 877.3625 911.8583 955.2768 987.2699 1004.1237 1022.6040 1051.3343 1098.4468 1118.7470 1132.1341 1169.1326 1175.4497 1185.3019 1249.9791 1266.4951 1300.4790 1313.5475 1340.8820 1359.7010 1387.4892 1394.8616 1421.1845 1448.9218 1461.6899 1465.5088 1475.8376 1489.5299 1498.2595 1598.8470 1618.8679 1649.7658 1705.0178 3036.8594 3067.5520 3101.5315 3108.7574 3109.0860 3127.1690 3164.3345 3192.4853 3202.9860 3211.5897 4.5574 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0.129410e+07 6.111967 14.073325 1 0.100220e+02 1.000955 2.304784 2 0.795761e+01 0.900783 2.074129 3 0.451126e+01 0.654298 1.506578 4 0.351238e+01 0.545602 1.256295 5 0.304972e+01 0.484260 1.115049 6 0.250658e+01 0.399082 0.918921 7 0.202341e+01 0.306085 0.704786 8 0.182668e+01 0.261662 0.602499 9 0.157531e+01 0.197366 0.454453 10 0.152767e+01 0.184030 0.423745 11 0.141974e+01 0.152209 0.350475 12 0.137906e+01 0.139584 0.321405 13 0.129882e+01 0.113549 0.261457 14 0.124001e+01 0.093425 0.215119 15 0.120461e+01 0.080848 0.186159 16 0.118731e+01 0.074565 0.171693 17 0.118267e+01 0.072863 0.167773 18 0.115095e+01 0.061057 0.140589 19 0.112202e+01 0.050001 0.115131 20 0.109524e+01 0.039509 0.090972 21 0.109322e+01 0.038708 0.089127 22 0.108168e+01 0.034097 0.078512 23 0.107697e+01 0.032203 0.074149 24 0.106148e+01 0.025911 0.059661 0.100000e+01 0.000000 0.000000 0.175358e+09 8.243925 18.982338 0.393942e+07 6.595432 15.186544 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7158 5.0011 3.6575 7.2247 -110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393 2.8859 -9.9064 7.0205 -5.0651 5.7881 0.7393 -56.0143 81.7787 1.0348 -2.1249 13.4884 64.3816 19.6634 -3.0197 17.6527 -2.9586 -2796.6116 -2057.6961 -1035.0201 -19.1900 68.8094 -55.2728 -38.6226 34.8712 4.6400 -718.8799 -594.4449 -509.9709 20.9965 -24.3216 4.3808 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1564.3280162 2.559E-9 7.326E-6 0.1961 0.2119089 -1564.1161074 -1564.1151632 -1564.1774658 3.2018957,-4.3632205,1.1613248,3.6977946,-6.126854,3.0849489 C01 [X(C11H10Cl1N1O3S1)] -0.5713846 -2.5790827 -1.0493591 -0.5230016 0.0667663 -0.4872121 0.0140131 -0.1850301 0.0490074 -0.4800233 0.0914222 -0.5929169 -0.2258217 -0.4117012 -0.23111 -0.1926852 -0.5516447 -0.1092834 -0.2814793 -0.3489844 -0.1516238 -1.1063711 0.2037347 0.4111955 0.180591 -0.6540734 -0.6430267 0.363846 -0.6184017 -1.8618381 -0.6891449 -0.5223512 -0.1097333 -0.2845881 -3.1341023 0.007729 -0.1580021 -0.1169639 -0.6200486 -1.493099 -0.3244445 -0.8305901 -0.065359 -0.6416946 -0.2414079 -0.2944624 -0.2922162 -1.281612 -0.7328242 0.1393741 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-0.0695564 0.0614422 -0.0351022 224.5885932|9.9670693|301.241338|57.5725991|-0.5216912|227.902228 0.000003764 0.000000427 -0.000002220 -0.000003178 -0.000006170 0.000004174 -0.000009454 0.000011657 0.000024936 0.000000317 0.000000547 0.000002351 0.000014627 0.000005806 0.000002335 -0.000009547 0.000002907 0.000015297 0.000006522 -0.000004164 0.000003183 0.000004634 0.000003518 -0.000009433 -0.000003963 0.000007567 -0.000002782 0.000008223 0.000004536 -0.000006072 0.000001562 0.000001134 0.000007433 -0.000001876 -0.000001127 0.000006723 -0.000005822 -0.000017048 -0.000032428 -0.000001087 0.000001683 0.000002066 -0.000001139 0.000000506 0.000004303 0.000012233 -0.000004761 -0.000018910 -0.000004516 -0.000001455 0.000001854 0.000001681 0.000000344 0.000001789 0.000005161 0.000002415 0.000000794 -0.000003665 0.000001521 0.000006448 0.000000614 0.000000437 0.000003819 -0.000002474 0.000000510 0.000007499 -0.000001260 -0.000003010 -0.000005392 -0.000001966 -0.000001894 -0.000003095 -0.000002917 -0.000002627 -0.000007379 -0.000002771 -0.000001468 -0.000003091 -0.000003702 -0.000001791 -0.000004203 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.708,-1.6163,2.0292;-2.3058,1.1444,-1.5057;1.9418,.6339,-.3452;-.9425,3.127,-.3651;2.8523,1.3478,1.5914;-.5762,.9819,.4374;-.9379,-.3496,.1653;.4754,1.4348,1.3428;-1.8951,-.4438,-.865;-1.1581,1.9255,-.386;-.5001,-1.5474,.7458;-2.416,-1.6527,-1.3047;1.8886,1.1311,.8817;-1.0135,-2.7675,.3105;-1.9659,-2.8231,-.7037;3.2584,.2712,-.8761;3.0292,-.3508,-2.2326;.3918,2.5186,1.424;.3335,1.0274,2.3398;-3.1511,-1.6789,-2.0993;-.6585,-3.6788,.7742;-2.3509,-3.783,-1.0242;3.8608,1.1795,-.9299;3.7211,-.4244,-.1743;3.9917,-.6438,-2.6594;2.4018,-1.2415,-2.1501;2.5514,.3583,-2.9126; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.708,-1.6163,2.0292;-2.3058,1.1444,-1.5057;1.9418,.6339,-.3452;-.9425,3.127,-.3651;2.8523,1.3478,1.5914;-.5762,.9819,.4374;-.9379,-.3496,.1653;.4754,1.4348,1.3428;-1.8951,-.4438,-.865;-1.1581,1.9255,-.386;-.5001,-1.5474,.7458;-2.416,-1.6527,-1.3047;1.8886,1.1311,.8817;-1.0135,-2.7675,.3105;-1.9659,-2.8231,-.7037;3.2584,.2712,-.8761;3.0292,-.3508,-2.2326;.3918,2.5186,1.424;.3335,1.0274,2.3398;-3.1511,-1.6789,-2.0993;-.6585,-3.6788,.7742;-2.3509,-3.783,-1.0242;3.8608,1.1795,-.9299;3.7211,-.4244,-.1743;3.9917,-.6438,-2.6594;2.4018,-1.2415,-2.1501;2.5514,.3583,-2.9126; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benazolin_ethyl CONF10 water 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1497.1694484563 27 27 27 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 -0.0301685760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.403766 0.000000 3.496212 4.432757 0.000000 5.563722 2.662756 3.812426 0.000000 3.684460 6.019902 2.255929 4.625255 0.000000 3.306591 2.606484 2.659675 2.319369 3.635928 0.000000 2.790677 2.625941 3.085582 3.516765 4.390961 1.406290 0.000000 3.135979 3.991615 2.375104 2.791100 2.391461 1.459634 2.562746 0.000000 4.065404 1.761153 4.019075 3.729293 5.637458 2.338423 1.409458 3.744613 0.000000 4.675463 1.783597 3.358417 1.220810 4.508496 1.380951 2.351273 2.428463 2.527100 0.000000 1.763934 3.946678 3.451319 4.824914 4.509544 2.549192 1.401272 3.193985 2.399747 3.711526 0.000000 4.569050 2.806480 5.013931 5.089124 6.719021 3.655238 2.458414 4.990138 1.387851 3.902555 2.808294 0.000000 3.202938 4.826277 1.324891 3.681397 1.216267 2.508973 3.270329 1.517272 4.455043 3.394152 3.591542 5.573115 0.000000 2.691308 4.502494 4.553418 5.933530 5.789743 3.776984 2.423515 4.576233 2.749352 4.746684 1.393468 2.412257 4.893683 0.000000 4.009367 4.062077 5.229662 6.046957 6.773377 4.208490 2.816080 5.317642 2.385869 4.827342 2.424231 1.390643 5.745124 1.392355 0.000000 4.302088 5.667363 1.465222 5.105271 2.722670 4.115164 4.367985 3.744698 5.202813 4.741525 4.479349 6.006974 2.388660 5.375035 6.074317 0.000000 5.015176 5.587996 2.390420 5.599666 4.188017 4.680117 4.635515 4.742703 5.111435 5.111193 4.770607 5.675013 3.632558 5.352661 5.779294 1.509737 0.000000 4.190873 4.212969 3.014078 2.313281 2.729909 2.066887 3.402800 1.090058 4.386952 2.455630 4.217608 5.720975 2.111772 5.581967 6.214501 4.307989 5.344124 0.000000 2.688033 4.665625 3.154527 3.654158 2.647087 2.109230 2.870704 1.086427 4.171547 3.234447 3.140910 5.293873 2.134349 4.509315 5.419989 4.412416 5.483883 1.750984 0.000000 5.651694 3.006352 5.862043 5.566164 7.669613 4.488303 3.434210 5.890166 2.150966 4.460897 3.890994 1.082778 6.494714 3.400247 2.159123 6.810339 6.322778 6.525750 6.258773 0.000000 2.774301 5.583444 5.158889 6.906278 6.185511 4.673546 3.395941 5.268560 3.831596 5.744894 2.137418 3.393462 5.443789 1.082270 2.150628 5.802427 5.806474 6.319280 5.057994 4.297569 0.000000 4.834829 4.951070 6.196546 7.082753 7.761431 5.290543 3.898693 6.388701 3.373914 5.866610 3.399453 2.149665 6.764203 2.145077 1.082734 6.922598 6.495002 7.295653 6.454641 2.494600 2.471695 0.000000 5.149044 6.193530 2.078980 5.213764 2.720783 4.647123 5.154192 4.085537 5.980733 5.103094 5.409422 6.896377 2.678395 6.393465 7.072628 1.091221 2.174907 4.400932 4.812126 7.661912 6.850624 7.951109 0.000000 3.918508 6.368497 2.077337 5.864960 2.648303 4.562771 4.672039 4.036476 5.658530 5.419731 4.463931 6.360106 2.625430 5.304892 6.194827 1.091142 2.172728 4.722305 4.461460 7.246176 5.538229 6.990848 1.778455 0.000000 5.806140 6.647343 3.345151 6.620322 4.830544 5.753154 5.689220 5.718600 6.157416 6.187877 5.708642 6.626609 4.484688 6.195367 6.638296 2.134219 1.092939 6.295561 6.416199 7.239144 6.528800 7.263397 2.516428 2.509381 0.000000 4.525081 5.316912 2.643207 5.783974 4.572392 4.528519 4.160654 4.803555 4.555327 5.080850 4.111134 4.908696 3.883897 4.477476 4.865216 2.155235 1.092589 5.563555 5.439270 5.570366 4.884417 5.505905 3.078752 2.512401 1.773240 0.000000 5.631940 5.117541 2.653115 5.134420 4.621246 4.625279 4.706413 4.855593 4.960517 4.753919 5.131063 5.595033 3.928497 5.733050 5.950337 2.157472 1.092524 5.304416 5.740640 6.109847 6.339888 6.689441 2.513955 3.078869 1.772846 1.778561 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.666,2.281,-1.2986;-2.2323,-1.9591,.3813;1.875,-.3221,.6978;-.1667,-3.1935,-.7588;3.3617,-.2123,-.9954;-.2103,-.8766,-.8571;-.9657,.2106,-.3827;1.1024,-.8184,-1.4926;-2.1233,-.2029,.3069;-.693,-2.1216,-.5049;-.7413,1.5896,-.4905;-3.0335,.6879,.8582;2.239,-.413,-.5729;-1.6464,2.4937,.0618;-2.7856,2.0501,.7283;2.8894,.0983,1.6679;2.198,.2118,3.0053;1.3312,-1.8182,-1.8616;1.0899,-.155,-2.3529;-3.911,.3264,1.3794;-1.4502,3.5537,-.0341;-3.475,2.7717,1.1482;3.6827,-.651,1.6705;3.2986,1.0519,1.3308;2.9234,.533,3.7571;1.3926,.949,2.9645;1.7833,-.7505,3.3145; 0.4648442 0.3649303 0.2861239 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= 450 RedAO= T EigKep= 1.70D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.61D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.32801623739 -1564.32801624 1 1.559850323406e+03 -6.682152960660e+03 2.060824533322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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. PT151.400S 2024-09-12T07:47:52.000 -101.56927 -88.89314 -19.18485 -19.13124 -19.13070 -14.39744 -10.32638 -10.32432 -10.25766 -10.25675 -10.23476 -10.23306 -10.22951 -10.19583 -10.19450 -10.18938 -10.16106 -9.48419 -7.97996 -7.24881 -7.23893 -7.23864 -5.94313 -5.93978 -5.93466 -1.12813 -1.08507 -1.04017 -1.00138 -0.90511 -0.87295 -0.82576 -0.79119 -0.77041 -0.75086 -0.73320 -0.65524 -0.64633 -0.61926 -0.60410 -0.57920 -0.55523 -0.52579 -0.51669 -0.50663 -0.49755 -0.49453 -0.47715 -0.46472 -0.45783 -0.45470 -0.44575 -0.41811 -0.41345 -0.40974 -0.40059 -0.39424 -0.39104 -0.36948 -0.36518 -0.36345 -0.36220 -0.34377 -0.33019 -0.32314 -0.31564 -0.30636 -0.30110 -0.25185 -0.24260 -0.03854 -0.03360 -0.02424 -0.01445 -0.00628 -0.00156 0.00939 0.01657 0.02032 0.02308 0.03425 0.04093 0.04402 0.05118 0.05335 0.05619 0.06441 0.06779 0.07163 0.07573 0.07905 0.08365 0.08512 0.09464 0.09976 0.10295 0.10606 0.10734 0.11425 0.11671 0.11994 0.12584 0.12744 0.13384 0.13840 0.14004 0.14408 0.14898 0.15341 0.15456 0.15933 0.16358 0.16433 0.16939 0.17737 0.17948 0.18157 0.18707 0.19152 0.19393 0.19543 0.20121 0.20708 0.21014 0.21462 0.21680 0.22205 0.22508 0.22873 0.23074 0.23566 0.24093 0.24286 0.24307 0.24864 0.25154 0.25510 0.25846 0.26503 0.26747 0.27111 0.28010 0.28638 0.28921 0.29671 0.30132 0.30639 0.31272 0.31500 0.31767 0.32799 0.32911 0.33518 0.33721 0.33960 0.34496 0.35337 0.35527 0.36408 0.36845 0.37788 0.39054 0.39560 0.40559 0.40957 0.41452 0.42175 0.42680 0.44677 0.45646 0.46172 0.47542 0.48798 0.49229 0.50068 0.51056 0.51458 0.52434 0.53728 0.54414 0.55081 0.55941 0.56233 0.57656 0.58050 0.59179 0.60154 0.60392 0.61160 0.62676 0.62849 0.63730 0.63811 0.64378 0.65016 0.65831 0.66356 0.67581 0.67912 0.69071 0.69203 0.71115 0.71508 0.72727 0.73135 0.73637 0.74965 0.75180 0.75571 0.78386 0.78852 0.79880 0.80725 0.81452 0.81658 0.82946 0.83556 0.84152 0.86192 0.86332 0.87450 0.88050 0.89113 0.89774 0.90931 0.91427 0.92368 0.93827 0.94082 0.94463 0.96395 0.98588 0.99894 1.00062 1.00790 1.02798 1.03554 1.04999 1.05320 1.07225 1.08698 1.10278 1.10667 1.11448 1.13525 1.14029 1.14905 1.16850 1.18461 1.20024 1.22053 1.22256 1.23397 1.24140 1.25036 1.25604 1.26355 1.27508 1.29458 1.30979 1.31532 1.33766 1.35937 1.36768 1.39907 1.42349 1.44064 1.46437 1.46891 1.48539 1.51227 1.51587 1.53407 1.53806 1.55792 1.56631 1.57762 1.58635 1.59341 1.59467 1.60448 1.61561 1.62293 1.63486 1.64652 1.65194 1.66326 1.68051 1.68471 1.69747 1.71906 1.72506 1.73679 1.75163 1.76339 1.77448 1.78957 1.80159 1.82376 1.82733 1.84934 1.86332 1.87479 1.89461 1.89558 1.90960 1.91717 1.92359 1.95061 1.96118 1.97461 1.99446 2.00157 2.02294 2.02314 2.03542 2.05694 2.06778 2.08473 2.12083 2.13292 2.15630 2.17365 2.18560 2.20406 2.22666 2.25550 2.30129 2.30324 2.31638 2.32131 2.35138 2.36680 2.39921 2.43312 2.45538 2.46442 2.47277 2.48787 2.51032 2.52351 2.54539 2.56014 2.57289 2.60030 2.61588 2.62089 2.64799 2.66730 2.67953 2.68815 2.69354 2.70076 2.71963 2.72599 2.74316 2.76604 2.77350 2.77877 2.78747 2.79671 2.80631 2.82897 2.83926 2.84804 2.86259 2.88155 2.89699 2.90740 2.91426 2.92095 2.94231 2.96555 3.00302 3.03590 3.07277 3.09402 3.12490 3.16010 3.18733 3.21243 3.21932 3.22771 3.25092 3.28965 3.32778 3.33765 3.35273 3.38174 3.43990 3.47975 3.50748 3.56534 3.59589 3.63392 3.70042 3.72199 3.80719 3.80814 3.82502 3.82618 3.83078 3.92249 3.94868 4.01908 4.05063 4.09697 4.10735 4.11808 4.16856 4.29503 4.82026 4.84856 4.98956 5.02244 5.06301 5.07114 5.19866 5.21135 5.38693 5.65193 5.74350 5.86689 7.99063 9.82734 17.29339 17.48751 17.53646 23.49942 23.80659 23.84358 23.86363 23.87612 23.90710 23.93166 23.99113 24.00055 24.06103 24.16454 25.96445 26.33826 26.72185 35.54789 49.91254 49.98901 50.00127 189.16491 215.83098 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.377894 -0.193505 0.028109 -0.459190 -0.366934 0.376147 -0.506313 -0.788050 0.123797 0.177256 0.101730 0.225797 0.447722 -0.363334 -0.552253 -0.063957 -0.550672 0.260012 0.280153 0.183648 0.189262 0.180620 0.196107 0.195313 0.172704 0.163816 0.164121 0.00000 -3.7158 5.0011 3.6575 7.2247 -110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393 2.8859 -9.9064 7.0205 -5.0651 5.7881 0.7393 -56.0142 81.7787 1.0348 -2.1249 13.4884 64.3816 19.6634 -3.0197 17.6527 -2.9586 -2796.6116 -2057.6960 -1035.0201 -19.1900 68.8094 -55.2729 -38.6226 34.8712 4.6400 -718.8799 -594.4449 -509.9709 20.9965 -24.3216 4.3808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction benazolin_ethyl CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3280162 RMSD=3.339e-09 Dipole=-0.5713831,-2.5790829,-1.0493573 Quadrupole=3.2018887,-4.3632106,1.1613219,3.6977957,-6.1268594,3.0849484 PG=C01 [X(C11H10Cl1N1O3S1)] 0 0.7080416446 -1.6162512944 2.0292379109 0 -2.3057853481 1.144439465 -1.5057472713 0 1.9417895527 0.6339247067 -0.3452244999 0 -0.9424609089 3.1269742947 -0.3650581953 0 2.8522600714 1.3478481108 1.5914148303 0 -0.5761989802 0.9818947021 0.4374125779 0 -0.937948343 -0.3495591683 0.1653474066 0 0.4753520332 1.4348075403 1.3427529976 0 -1.8950510423 -0.4437736169 -0.8650168534 0 -1.1580565043 1.9255343983 -0.3860021424 0 -0.5001112034 -1.5474256057 0.7458463098 0 -2.4160117157 -1.6526591236 -1.3047062336 0 1.8886139061 1.1311401365 0.8816758253 0 -1.0134831965 -2.7675433366 0.3105120674 0 -1.9658535991 -2.8231268538 -0.7036645835 0 3.2583901036 0.2712003918 -0.8761386294 0 3.029168128 -0.3507885012 -2.2325655383 0 0.3918377322 2.5186190238 1.4240251515 0 0.333487634 1.0273740242 2.3398463052 0 -3.1511116485 -1.678909001 -2.0992800224 0 -0.6585389045 -3.6787756135 0.774169262 0 -2.3509106226 -3.7829553785 -1.024247335 0 3.8608186606 1.1794686261 -0.9299180615 0 3.7211284693 -0.4244045192 -0.1742851731 0 3.9917193768 -0.6437896874 -2.6593694182 0 2.4018225588 -1.2415129901 -2.1501202854 0 2.5513749486 0.3583372672 -2.9126111906 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.708,-1.6163,2.0292;-2.3058,1.1444,-1.5057;1.9418,.6339,-.3452;-.9425,3.127,-.3651;2.8523,1.3478,1.5914;-.5762,.9819,.4374;-.9379,-.3496,.1653;.4754,1.4348,1.3428;-1.8951,-.4438,-.865;-1.1581,1.9255,-.386;-.5001,-1.5474,.7458;-2.416,-1.6527,-1.3047;1.8886,1.1311,.8817;-1.0135,-2.7675,.3105;-1.9659,-2.8231,-.7037;3.2584,.2712,-.8761;3.0292,-.3508,-2.2326;.3918,2.5186,1.424;.3335,1.0274,2.3398;-3.1511,-1.6789,-2.0993;-.6585,-3.6788,.7742;-2.3509,-3.783,-1.0242;3.8608,1.1795,-.9299;3.7211,-.4244,-.1743;3.9917,-.6438,-2.6594;2.4018,-1.2415,-2.1501;2.5514,.3583,-2.9126; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 benazolin_ethyl CONF10 water 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1497.1694484563 27 27 27 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 -0.0301685760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.403766 0.000000 3.496212 4.432757 0.000000 5.563722 2.662756 3.812426 0.000000 3.684460 6.019902 2.255929 4.625255 0.000000 3.306591 2.606484 2.659675 2.319369 3.635928 0.000000 2.790677 2.625941 3.085582 3.516765 4.390961 1.406290 0.000000 3.135979 3.991615 2.375104 2.791100 2.391461 1.459634 2.562746 0.000000 4.065404 1.761153 4.019075 3.729293 5.637458 2.338423 1.409458 3.744613 0.000000 4.675463 1.783597 3.358417 1.220810 4.508496 1.380951 2.351273 2.428463 2.527100 0.000000 1.763934 3.946678 3.451319 4.824914 4.509544 2.549192 1.401272 3.193985 2.399747 3.711526 0.000000 4.569050 2.806480 5.013931 5.089124 6.719021 3.655238 2.458414 4.990138 1.387851 3.902555 2.808294 0.000000 3.202938 4.826277 1.324891 3.681397 1.216267 2.508973 3.270329 1.517272 4.455043 3.394152 3.591542 5.573115 0.000000 2.691308 4.502494 4.553418 5.933530 5.789743 3.776984 2.423515 4.576233 2.749352 4.746684 1.393468 2.412257 4.893683 0.000000 4.009367 4.062077 5.229662 6.046957 6.773377 4.208490 2.816080 5.317642 2.385869 4.827342 2.424231 1.390643 5.745124 1.392355 0.000000 4.302088 5.667363 1.465222 5.105271 2.722670 4.115164 4.367985 3.744698 5.202813 4.741525 4.479349 6.006974 2.388660 5.375035 6.074317 0.000000 5.015176 5.587996 2.390420 5.599666 4.188017 4.680117 4.635515 4.742703 5.111435 5.111193 4.770607 5.675013 3.632558 5.352661 5.779294 1.509737 0.000000 4.190873 4.212969 3.014078 2.313281 2.729909 2.066887 3.402800 1.090058 4.386952 2.455630 4.217608 5.720975 2.111772 5.581967 6.214501 4.307989 5.344124 0.000000 2.688033 4.665625 3.154527 3.654158 2.647087 2.109230 2.870704 1.086427 4.171547 3.234447 3.140910 5.293873 2.134349 4.509315 5.419989 4.412416 5.483883 1.750984 0.000000 5.651694 3.006352 5.862043 5.566164 7.669613 4.488303 3.434210 5.890166 2.150966 4.460897 3.890994 1.082778 6.494714 3.400247 2.159123 6.810339 6.322778 6.525750 6.258773 0.000000 2.774301 5.583444 5.158889 6.906278 6.185511 4.673546 3.395941 5.268560 3.831596 5.744894 2.137418 3.393462 5.443789 1.082270 2.150628 5.802427 5.806474 6.319280 5.057994 4.297569 0.000000 4.834829 4.951070 6.196546 7.082753 7.761431 5.290543 3.898693 6.388701 3.373914 5.866610 3.399453 2.149665 6.764203 2.145077 1.082734 6.922598 6.495002 7.295653 6.454641 2.494600 2.471695 0.000000 5.149044 6.193530 2.078980 5.213764 2.720783 4.647123 5.154192 4.085537 5.980733 5.103094 5.409422 6.896377 2.678395 6.393465 7.072628 1.091221 2.174907 4.400932 4.812126 7.661912 6.850624 7.951109 0.000000 3.918508 6.368497 2.077337 5.864960 2.648303 4.562771 4.672039 4.036476 5.658530 5.419731 4.463931 6.360106 2.625430 5.304892 6.194827 1.091142 2.172728 4.722305 4.461460 7.246176 5.538229 6.990848 1.778455 0.000000 5.806140 6.647343 3.345151 6.620322 4.830544 5.753154 5.689220 5.718600 6.157416 6.187877 5.708642 6.626609 4.484688 6.195367 6.638296 2.134219 1.092939 6.295561 6.416199 7.239144 6.528800 7.263397 2.516428 2.509381 0.000000 4.525081 5.316912 2.643207 5.783974 4.572392 4.528519 4.160654 4.803555 4.555327 5.080850 4.111134 4.908696 3.883897 4.477476 4.865216 2.155235 1.092589 5.563555 5.439270 5.570366 4.884417 5.505905 3.078752 2.512401 1.773240 0.000000 5.631940 5.117541 2.653115 5.134420 4.621246 4.625279 4.706413 4.855593 4.960517 4.753919 5.131063 5.595033 3.928497 5.733050 5.950337 2.157472 1.092524 5.304416 5.740640 6.109847 6.339888 6.689441 2.513955 3.078869 1.772846 1.778561 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.666,2.281,-1.2986;-2.2323,-1.9591,.3813;1.875,-.3221,.6978;-.1667,-3.1935,-.7588;3.3617,-.2123,-.9954;-.2103,-.8766,-.8571;-.9657,.2106,-.3827;1.1024,-.8184,-1.4926;-2.1233,-.2029,.3069;-.693,-2.1216,-.5049;-.7413,1.5896,-.4905;-3.0335,.6879,.8582;2.239,-.413,-.5729;-1.6464,2.4937,.0618;-2.7856,2.0501,.7283;2.8894,.0983,1.6679;2.198,.2118,3.0053;1.3312,-1.8182,-1.8616;1.0899,-.155,-2.3529;-3.911,.3264,1.3794;-1.4502,3.5537,-.0341;-3.475,2.7717,1.1482;3.6827,-.651,1.6705;3.2986,1.0519,1.3308;2.9234,.533,3.7571;1.3926,.949,2.9645;1.7833,-.7505,3.3145; 0.4648442 0.3649303 0.2861239 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= 450 RedAO= T EigKep= 1.70D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.61D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.32801623739 -1564.32801624 1 1.559850323406e+03 -6.682152960660e+03 2.060824533322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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 4.7248 262.41 0.0336 0.000 69 71 0.10990 69 72 -0.38442 70 71 0.54500 70 72 0.16770 -1564.15438337 2 Singlet-A 4.9259 251.70 0.0006 0.000 69 73 0.15642 70 73 0.66422 70 74 -0.11332 3 Singlet-A 5.0343 246.28 0.0400 0.000 69 71 0.36044 70 71 -0.21245 70 72 0.55020 4 Singlet-A 5.2215 237.45 0.0014 0.000 69 73 0.66320 70 73 -0.18390 5 Singlet-A 5.4066 229.32 0.0304 0.000 68 74 0.11972 69 71 0.24213 69 72 0.16230 69 74 -0.19509 70 74 0.56441 6 Singlet-A 5.4635 226.93 0.2087 0.000 69 71 0.46991 69 74 0.12962 69 75 0.10638 70 72 -0.34842 70 74 -0.20538 70 75 0.22279 7 Singlet-A 5.5487 223.45 0.5025 0.000 69 72 0.53060 69 75 -0.13755 70 71 0.32645 70 74 -0.24266 8 Singlet-A 5.7546 215.45 0.0162 0.000 68 74 -0.11870 69 73 0.10699 69 74 0.55478 69 75 -0.16557 70 74 0.18583 70 75 -0.15308 70 76 -0.20076 9 Singlet-A 5.7913 214.09 0.0053 0.000 69 74 0.16551 70 75 -0.14832 70 76 0.64383 10 Singlet-A 5.8673 211.31 0.1592 0.000 69 71 -0.21370 69 74 0.21074 69 75 0.20346 70 72 0.12830 70 75 0.53431 70 76 0.11714 PT7377.800S 2024-09-12T08:03:51.000 -101.56927 -88.89314 -19.18485 -19.13124 -19.13070 -14.39744 -10.32638 -10.32432 -10.25766 -10.25675 -10.23476 -10.23306 -10.22951 -10.19583 -10.19450 -10.18938 -10.16106 -9.48419 -7.97996 -7.24881 -7.23893 -7.23864 -5.94313 -5.93978 -5.93466 -1.12813 -1.08507 -1.04017 -1.00138 -0.90511 -0.87295 -0.82576 -0.79119 -0.77041 -0.75086 -0.73320 -0.65524 -0.64633 -0.61926 -0.60410 -0.57920 -0.55523 -0.52579 -0.51669 -0.50663 -0.49755 -0.49453 -0.47715 -0.46472 -0.45783 -0.45470 -0.44575 -0.41811 -0.41345 -0.40974 -0.40059 -0.39424 -0.39104 -0.36948 -0.36518 -0.36345 -0.36220 -0.34377 -0.33019 -0.32314 -0.31564 -0.30636 -0.30110 -0.25185 -0.24260 -0.03854 -0.03360 -0.02424 -0.01445 -0.00628 -0.00156 0.00939 0.01657 0.02032 0.02308 0.03425 0.04093 0.04402 0.05118 0.05335 0.05619 0.06441 0.06779 0.07163 0.07573 0.07905 0.08365 0.08512 0.09464 0.09976 0.10295 0.10606 0.10734 0.11425 0.11671 0.11994 0.12584 0.12744 0.13384 0.13840 0.14004 0.14408 0.14898 0.15341 0.15456 0.15933 0.16358 0.16433 0.16939 0.17737 0.17948 0.18157 0.18707 0.19152 0.19393 0.19543 0.20121 0.20708 0.21014 0.21462 0.21680 0.22205 0.22508 0.22873 0.23074 0.23566 0.24093 0.24286 0.24307 0.24864 0.25154 0.25510 0.25846 0.26503 0.26747 0.27111 0.28010 0.28638 0.28921 0.29671 0.30132 0.30639 0.31272 0.31500 0.31767 0.32799 0.32911 0.33518 0.33721 0.33960 0.34496 0.35337 0.35527 0.36408 0.36845 0.37788 0.39054 0.39560 0.40559 0.40957 0.41452 0.42175 0.42680 0.44677 0.45646 0.46172 0.47542 0.48798 0.49229 0.50068 0.51056 0.51458 0.52434 0.53728 0.54414 0.55081 0.55941 0.56233 0.57656 0.58050 0.59179 0.60154 0.60392 0.61160 0.62676 0.62849 0.63730 0.63811 0.64378 0.65016 0.65831 0.66356 0.67581 0.67912 0.69071 0.69203 0.71115 0.71508 0.72727 0.73135 0.73637 0.74965 0.75180 0.75571 0.78386 0.78852 0.79880 0.80725 0.81452 0.81658 0.82946 0.83556 0.84152 0.86192 0.86332 0.87450 0.88050 0.89113 0.89774 0.90931 0.91427 0.92368 0.93827 0.94082 0.94463 0.96395 0.98588 0.99894 1.00062 1.00790 1.02798 1.03554 1.04999 1.05320 1.07225 1.08698 1.10278 1.10667 1.11448 1.13525 1.14029 1.14905 1.16850 1.18461 1.20024 1.22053 1.22256 1.23397 1.24140 1.25036 1.25604 1.26355 1.27508 1.29458 1.30979 1.31532 1.33766 1.35937 1.36768 1.39907 1.42349 1.44064 1.46437 1.46891 1.48539 1.51227 1.51587 1.53407 1.53806 1.55792 1.56631 1.57762 1.58635 1.59341 1.59467 1.60448 1.61561 1.62293 1.63486 1.64652 1.65194 1.66326 1.68051 1.68471 1.69747 1.71906 1.72506 1.73679 1.75163 1.76339 1.77448 1.78957 1.80159 1.82376 1.82733 1.84934 1.86332 1.87479 1.89461 1.89558 1.90960 1.91717 1.92359 1.95061 1.96118 1.97461 1.99446 2.00157 2.02294 2.02314 2.03542 2.05694 2.06778 2.08473 2.12083 2.13292 2.15630 2.17365 2.18560 2.20406 2.22666 2.25550 2.30129 2.30324 2.31638 2.32131 2.35138 2.36680 2.39921 2.43312 2.45538 2.46442 2.47277 2.48787 2.51032 2.52351 2.54539 2.56014 2.57289 2.60030 2.61588 2.62089 2.64799 2.66730 2.67953 2.68815 2.69354 2.70076 2.71963 2.72599 2.74316 2.76604 2.77350 2.77877 2.78747 2.79671 2.80631 2.82897 2.83926 2.84804 2.86259 2.88155 2.89699 2.90740 2.91426 2.92095 2.94231 2.96555 3.00302 3.03590 3.07277 3.09402 3.12490 3.16010 3.18733 3.21243 3.21932 3.22771 3.25092 3.28965 3.32778 3.33765 3.35273 3.38174 3.43990 3.47975 3.50748 3.56534 3.59589 3.63392 3.70042 3.72199 3.80719 3.80814 3.82502 3.82618 3.83078 3.92249 3.94868 4.01908 4.05063 4.09697 4.10735 4.11808 4.16856 4.29503 4.82026 4.84856 4.98956 5.02244 5.06301 5.07114 5.19866 5.21135 5.38693 5.65193 5.74350 5.86689 7.99063 9.82734 17.29339 17.48751 17.53646 23.49942 23.80659 23.84358 23.86363 23.87612 23.90710 23.93166 23.99113 24.00055 24.06103 24.16454 25.96445 26.33826 26.72185 35.54789 49.91254 49.98901 50.00127 189.16491 215.83098 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.377894 -0.193505 0.028109 -0.459190 -0.366934 0.376147 -0.506313 -0.788050 0.123797 0.177256 0.101730 0.225797 0.447722 -0.363334 -0.552253 -0.063957 -0.550672 0.260012 0.280153 0.183648 0.189262 0.180620 0.196107 0.195313 0.172704 0.163816 0.164121 0.00000 -3.7158 5.0011 3.6575 7.2247 -110.8837 -123.6760 -106.7491 -5.0651 5.7881 0.7393 2.8859 -9.9064 7.0205 -5.0651 5.7881 0.7393 -56.0142 81.7787 1.0348 -2.1249 13.4884 64.3816 19.6634 -3.0197 17.6527 -2.9586 -2796.6116 -2057.6960 -1035.0201 -19.1900 68.8094 -55.2729 -38.6226 34.8712 4.6400 -718.8799 -594.4449 -509.9709 20.9965 -24.3216 4.3808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum benazolin_ethyl CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3280162 RMSD=3.329e-09 PG=C01 [X(C11H10Cl1N1O3S1)] 0 0.7080416446 -1.6162512944 2.0292379109 0 -2.3057853481 1.144439465 -1.5057472713 0 1.9417895527 0.6339247067 -0.3452244999 0 -0.9424609089 3.1269742947 -0.3650581953 0 2.8522600714 1.3478481108 1.5914148303 0 -0.5761989802 0.9818947021 0.4374125779 0 -0.937948343 -0.3495591683 0.1653474066 0 0.4753520332 1.4348075403 1.3427529976 0 -1.8950510423 -0.4437736169 -0.8650168534 0 -1.1580565043 1.9255343983 -0.3860021424 0 -0.5001112034 -1.5474256057 0.7458463098 0 -2.4160117157 -1.6526591236 -1.3047062336 0 1.8886139061 1.1311401365 0.8816758253 0 -1.0134831965 -2.7675433366 0.3105120674 0 -1.9658535991 -2.8231268538 -0.7036645835 0 3.2583901036 0.2712003918 -0.8761386294 0 3.029168128 -0.3507885012 -2.2325655383 0 0.3918377322 2.5186190238 1.4240251515 0 0.333487634 1.0273740242 2.3398463052 0 -3.1511116485 -1.678909001 -2.0992800224 0 -0.6585389045 -3.6787756135 0.774169262 0 -2.3509106226 -3.7829553785 -1.024247335 0 3.8608186606 1.1794686261 -0.9299180615 0 3.7211284693 -0.4244045192 -0.1742851731 0 3.9917193768 -0.6437896874 -2.6593694182 0 2.4018225588 -1.2415129901 -2.1501202854 0 2.5513749486 0.3583372672 -2.9126111906 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.708,-1.6163,2.0292;-2.3058,1.1444,-1.5057;1.9418,.6339,-.3452;-.9425,3.127,-.3651;2.8523,1.3478,1.5914;-.5762,.9819,.4374;-.9379,-.3496,.1653;.4754,1.4348,1.3428;-1.8951,-.4438,-.865;-1.1581,1.9255,-.386;-.5001,-1.5474,.7458;-2.416,-1.6527,-1.3047;1.8886,1.1311,.8817;-1.0135,-2.7675,.3105;-1.9659,-2.8231,-.7037;3.2584,.2712,-.8761;3.0292,-.3508,-2.2326;.3918,2.5186,1.424;.3335,1.0274,2.3398;-3.1511,-1.6789,-2.0993;-.6585,-3.6788,.7742;-2.3509,-3.783,-1.0242;3.8608,1.1795,-.9299;3.7211,-.4244,-.1743;3.9917,-.6438,-2.6594;2.4018,-1.2415,-2.1501;2.5514,.3583,-2.9126; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benazolin_ethyl CONF10 water 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 871 A 769 A 769 1127 871 70 70 1497.1694484563 27 27 27 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 -0.0301685760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.403766 0.000000 3.496212 4.432757 0.000000 5.563722 2.662756 3.812426 0.000000 3.684460 6.019902 2.255929 4.625255 0.000000 3.306591 2.606484 2.659675 2.319369 3.635928 0.000000 2.790677 2.625941 3.085582 3.516765 4.390961 1.406290 0.000000 3.135979 3.991615 2.375104 2.791100 2.391461 1.459634 2.562746 0.000000 4.065404 1.761153 4.019075 3.729293 5.637458 2.338423 1.409458 3.744613 0.000000 4.675463 1.783597 3.358417 1.220810 4.508496 1.380951 2.351273 2.428463 2.527100 0.000000 1.763934 3.946678 3.451319 4.824914 4.509544 2.549192 1.401272 3.193985 2.399747 3.711526 0.000000 4.569050 2.806480 5.013931 5.089124 6.719021 3.655238 2.458414 4.990138 1.387851 3.902555 2.808294 0.000000 3.202938 4.826277 1.324891 3.681397 1.216267 2.508973 3.270329 1.517272 4.455043 3.394152 3.591542 5.573115 0.000000 2.691308 4.502494 4.553418 5.933530 5.789743 3.776984 2.423515 4.576233 2.749352 4.746684 1.393468 2.412257 4.893683 0.000000 4.009367 4.062077 5.229662 6.046957 6.773377 4.208490 2.816080 5.317642 2.385869 4.827342 2.424231 1.390643 5.745124 1.392355 0.000000 4.302088 5.667363 1.465222 5.105271 2.722670 4.115164 4.367985 3.744698 5.202813 4.741525 4.479349 6.006974 2.388660 5.375035 6.074317 0.000000 5.015176 5.587996 2.390420 5.599666 4.188017 4.680117 4.635515 4.742703 5.111435 5.111193 4.770607 5.675013 3.632558 5.352661 5.779294 1.509737 0.000000 4.190873 4.212969 3.014078 2.313281 2.729909 2.066887 3.402800 1.090058 4.386952 2.455630 4.217608 5.720975 2.111772 5.581967 6.214501 4.307989 5.344124 0.000000 2.688033 4.665625 3.154527 3.654158 2.647087 2.109230 2.870704 1.086427 4.171547 3.234447 3.140910 5.293873 2.134349 4.509315 5.419989 4.412416 5.483883 1.750984 0.000000 5.651694 3.006352 5.862043 5.566164 7.669613 4.488303 3.434210 5.890166 2.150966 4.460897 3.890994 1.082778 6.494714 3.400247 2.159123 6.810339 6.322778 6.525750 6.258773 0.000000 2.774301 5.583444 5.158889 6.906278 6.185511 4.673546 3.395941 5.268560 3.831596 5.744894 2.137418 3.393462 5.443789 1.082270 2.150628 5.802427 5.806474 6.319280 5.057994 4.297569 0.000000 4.834829 4.951070 6.196546 7.082753 7.761431 5.290543 3.898693 6.388701 3.373914 5.866610 3.399453 2.149665 6.764203 2.145077 1.082734 6.922598 6.495002 7.295653 6.454641 2.494600 2.471695 0.000000 5.149044 6.193530 2.078980 5.213764 2.720783 4.647123 5.154192 4.085537 5.980733 5.103094 5.409422 6.896377 2.678395 6.393465 7.072628 1.091221 2.174907 4.400932 4.812126 7.661912 6.850624 7.951109 0.000000 3.918508 6.368497 2.077337 5.864960 2.648303 4.562771 4.672039 4.036476 5.658530 5.419731 4.463931 6.360106 2.625430 5.304892 6.194827 1.091142 2.172728 4.722305 4.461460 7.246176 5.538229 6.990848 1.778455 0.000000 5.806140 6.647343 3.345151 6.620322 4.830544 5.753154 5.689220 5.718600 6.157416 6.187877 5.708642 6.626609 4.484688 6.195367 6.638296 2.134219 1.092939 6.295561 6.416199 7.239144 6.528800 7.263397 2.516428 2.509381 0.000000 4.525081 5.316912 2.643207 5.783974 4.572392 4.528519 4.160654 4.803555 4.555327 5.080850 4.111134 4.908696 3.883897 4.477476 4.865216 2.155235 1.092589 5.563555 5.439270 5.570366 4.884417 5.505905 3.078752 2.512401 1.773240 0.000000 5.631940 5.117541 2.653115 5.134420 4.621246 4.625279 4.706413 4.855593 4.960517 4.753919 5.131063 5.595033 3.928497 5.733050 5.950337 2.157472 1.092524 5.304416 5.740640 6.109847 6.339888 6.689441 2.513955 3.078869 1.772846 1.778561 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.666,2.281,-1.2986;-2.2323,-1.9591,.3813;1.875,-.3221,.6978;-.1667,-3.1935,-.7588;3.3617,-.2123,-.9954;-.2103,-.8766,-.8571;-.9657,.2106,-.3827;1.1024,-.8184,-1.4926;-2.1233,-.2029,.3069;-.693,-2.1216,-.5049;-.7413,1.5896,-.4905;-3.0335,.6879,.8582;2.239,-.413,-.5729;-1.6464,2.4937,.0618;-2.7856,2.0501,.7283;2.8894,.0983,1.6679;2.198,.2118,3.0053;1.3312,-1.8182,-1.8616;1.0899,-.155,-2.3529;-3.911,.3264,1.3794;-1.4502,3.5537,-.0341;-3.475,2.7717,1.1482;3.6827,-.651,1.6705;3.2986,1.0519,1.3308;2.9234,.533,3.7571;1.3926,.949,2.9645;1.7833,-.7505,3.3145; 0.4648442 0.3649303 0.2861239 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= 769 RedAO= T EigKep= 1.01D-06 NBF= 769 NBsUse= 767 1.00D-06 EigRej= 3.60D-07 NBFU= 767 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= 861 860 860 861 861 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.33084180957 -1564.38941358349 -0.058571773917 -1564.38919941524 0.000214168250 -1564.38988623670 -0.000686821462 -1564.38992623030 -0.000039993596 -1564.38993095196 -0.000004721663 -1564.38993186572 -0.000000913757 -1564.38993189021 -0.000000024493 -1564.38993189902 -0.000000008811 -1564.38993189956 -0.000000000544 -1564.38993189965 -0.000000000089 -1564.38993189973 -0.000000000074 -1564.38993190 12 1.559571765793e+03 -6.682288749504e+03 2.061176964116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323088714 LenY= 11322329202 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. PT6766.400S 2024-09-12T08:18:26.000 -101.56683 -88.89144 -19.18387 -19.12911 -19.12866 -14.39517 -10.32229 -10.32048 -10.25521 -10.25416 -10.23196 -10.23059 -10.22758 -10.19400 -10.19264 -10.18751 -10.15969 -9.48190 -7.97701 -7.24580 -7.23706 -7.23671 -5.93997 -5.93674 -5.93249 -1.12398 -1.08016 -1.03619 -0.99725 -0.90163 -0.86921 -0.82229 -0.78873 -0.76787 -0.74812 -0.73057 -0.65310 -0.64355 -0.61670 -0.60147 -0.57775 -0.55264 -0.52335 -0.51491 -0.50495 -0.49538 -0.49256 -0.47473 -0.46281 -0.45572 -0.45310 -0.44322 -0.41699 -0.41211 -0.40863 -0.39919 -0.39292 -0.38969 -0.36742 -0.36441 -0.36254 -0.36136 -0.34264 -0.32876 -0.32236 -0.31492 -0.30440 -0.29971 -0.25093 -0.24154 -0.03888 -0.03438 -0.02662 -0.01353 -0.00873 -0.00217 0.00659 0.01537 0.01877 0.02199 0.03205 0.03844 0.04277 0.04936 0.05124 0.05429 0.06241 0.06604 0.06984 0.07428 0.07632 0.08123 0.08320 0.09146 0.09761 0.09962 0.10351 0.10394 0.11138 0.11493 0.11734 0.12360 0.12469 0.13045 0.13472 0.13683 0.14155 0.14495 0.14905 0.15053 0.15579 0.15946 0.16091 0.16354 0.17201 0.17397 0.17625 0.18098 0.18451 0.18795 0.18996 0.19545 0.20011 0.20500 0.20808 0.20887 0.21150 0.21519 0.21962 0.22283 0.22808 0.23007 0.23279 0.23515 0.23750 0.24018 0.24461 0.24919 0.25272 0.25475 0.25940 0.27040 0.27312 0.27511 0.27743 0.28119 0.28825 0.28867 0.29798 0.29913 0.30381 0.30665 0.31144 0.31398 0.32039 0.32275 0.32588 0.32642 0.32745 0.33659 0.33705 0.34062 0.34951 0.35291 0.35491 0.36098 0.36870 0.37397 0.37855 0.38446 0.38709 0.39637 0.39879 0.40540 0.40923 0.41358 0.42231 0.42591 0.42956 0.43310 0.43843 0.44134 0.44796 0.45317 0.45977 0.46940 0.47599 0.47670 0.48164 0.48953 0.49850 0.50165 0.50638 0.51599 0.51961 0.53076 0.53184 0.53571 0.54153 0.54451 0.55005 0.55163 0.55715 0.56349 0.56842 0.57385 0.57974 0.58382 0.59312 0.59673 0.60506 0.60840 0.61134 0.61788 0.62111 0.62699 0.63009 0.63546 0.64036 0.64266 0.64998 0.65673 0.66997 0.67159 0.67603 0.68051 0.68499 0.69001 0.69996 0.70583 0.71062 0.71839 0.72478 0.73480 0.73765 0.74096 0.74973 0.75830 0.76002 0.76240 0.76752 0.77113 0.77751 0.79018 0.79362 0.80386 0.80824 0.82200 0.83285 0.83579 0.83969 0.84577 0.85525 0.85872 0.86884 0.87457 0.88362 0.89253 0.89706 0.91160 0.92248 0.93256 0.93898 0.95137 0.95560 0.96467 0.97446 0.98058 0.99246 0.99395 1.00362 1.01103 1.01393 1.02430 1.03521 1.04137 1.04717 1.05263 1.06042 1.06447 1.06857 1.07780 1.08134 1.08902 1.09314 1.10207 1.10656 1.11862 1.11901 1.12235 1.13219 1.13482 1.14001 1.14687 1.15292 1.15737 1.16813 1.16860 1.17417 1.17639 1.18319 1.18652 1.19037 1.19713 1.20328 1.20950 1.21387 1.21712 1.22485 1.23060 1.24268 1.24890 1.25405 1.26059 1.26445 1.27098 1.27425 1.28324 1.28886 1.29210 1.30013 1.30855 1.31578 1.32446 1.33020 1.34054 1.34548 1.34907 1.35558 1.36458 1.36825 1.37371 1.38292 1.38789 1.39767 1.40220 1.40851 1.41001 1.42590 1.43429 1.43917 1.44309 1.44912 1.46135 1.46488 1.47830 1.48836 1.49650 1.50639 1.51818 1.52286 1.52971 1.53217 1.54264 1.54555 1.56095 1.56627 1.58177 1.58869 1.60227 1.60812 1.62589 1.63259 1.64971 1.65232 1.66288 1.68382 1.69762 1.70464 1.71187 1.72448 1.73227 1.74275 1.75080 1.76664 1.77281 1.78667 1.79438 1.80296 1.81918 1.83219 1.84657 1.86383 1.87415 1.88889 1.89145 1.91077 1.92070 1.92963 1.93604 1.95124 1.95709 1.97076 1.98029 1.98797 1.99254 1.99858 2.01859 2.02396 2.03346 2.03753 2.05025 2.05487 2.06741 2.08530 2.10469 2.11335 2.14291 2.14837 2.15765 2.16151 2.17107 2.17728 2.18942 2.20547 2.22555 2.23095 2.23552 2.24355 2.24623 2.25668 2.26423 2.28092 2.30312 2.30372 2.30689 2.31961 2.36046 2.38345 2.39497 2.41556 2.43117 2.44347 2.46060 2.46494 2.49378 2.50474 2.50845 2.54544 2.55828 2.58045 2.61776 2.62593 2.64707 2.65880 2.66094 2.69165 2.69784 2.70432 2.71985 2.75819 2.77165 2.79285 2.79484 2.81014 2.81678 2.81747 2.83289 2.84455 2.84692 2.86096 2.86787 2.87607 2.88411 2.90991 2.91123 2.91729 2.92288 2.93624 2.94190 2.96251 2.96944 2.98202 2.99214 3.00717 3.01187 3.02054 3.02583 3.03938 3.04926 3.05708 3.07220 3.09574 3.10052 3.12336 3.13041 3.13453 3.15032 3.15690 3.16768 3.18054 3.19282 3.19800 3.21138 3.21629 3.22580 3.23235 3.24227 3.24966 3.25825 3.28073 3.29443 3.29611 3.31436 3.34066 3.34784 3.35415 3.35579 3.36539 3.37526 3.37912 3.40379 3.41273 3.41730 3.43729 3.45721 3.47304 3.48844 3.49571 3.51050 3.53850 3.54570 3.55106 3.56342 3.57533 3.58363 3.59681 3.60297 3.61623 3.63988 3.66064 3.66660 3.67440 3.70167 3.71125 3.72423 3.73178 3.73684 3.74765 3.77206 3.78277 3.79304 3.82265 3.83641 3.86283 3.88739 3.90954 3.91228 3.91625 3.93958 3.95718 3.96116 3.96439 4.03381 4.08623 4.09037 4.10703 4.11506 4.12912 4.15056 4.16071 4.17373 4.18129 4.18537 4.20001 4.23315 4.24797 4.26577 4.28079 4.29941 4.30368 4.31793 4.32333 4.32696 4.33645 4.33840 4.34713 4.37649 4.39826 4.42450 4.43833 4.45178 4.46420 4.48524 4.49852 4.51026 4.52462 4.52652 4.55725 4.57804 4.60392 4.61516 4.62104 4.62468 4.63311 4.64041 4.66056 4.67040 4.69054 4.69992 4.73880 4.75043 4.76581 4.79847 4.82163 4.84629 4.86322 4.95767 4.98129 5.01936 5.05570 5.07446 5.10130 5.10585 5.11174 5.11645 5.13573 5.16014 5.19882 5.20740 5.21427 5.24812 5.26208 5.28307 5.29798 5.30910 5.32073 5.35716 5.40251 5.43234 5.44897 5.49831 5.51501 5.52567 5.53723 5.53976 5.55237 5.59081 5.60725 5.63106 5.67587 5.67793 5.73661 5.75076 5.77619 5.78982 5.79982 5.83380 5.86621 5.89271 5.91362 5.92303 5.94945 5.99438 6.04522 6.09315 6.12881 6.27440 6.33491 6.35097 6.38531 6.43202 6.54635 6.63824 6.79796 6.91075 7.08393 7.10257 7.10994 7.13538 7.16799 7.17364 7.18453 7.19695 7.20889 7.23115 7.24165 7.29562 7.29587 7.32255 7.35734 7.37529 7.40041 7.41005 7.41530 7.42876 7.44120 7.44153 7.44517 7.47854 7.50905 7.59922 7.61961 7.63949 7.65838 7.69164 7.73616 7.78332 7.81568 7.84183 7.85404 7.87916 7.88806 7.92953 7.93101 7.96207 7.97457 8.04395 8.06328 8.11871 8.20791 8.22793 8.24554 8.28291 8.30337 8.35156 8.41450 8.44327 8.47315 8.49767 8.54770 8.67612 9.34960 10.09999 10.55826 10.59042 10.85150 11.30588 11.38375 14.35992 14.37942 14.41965 14.43738 14.45097 14.47860 14.54065 14.65665 14.67232 14.77346 14.78320 14.92695 15.04339 15.09092 15.21697 17.47003 17.93698 17.99683 24.01373 24.25384 24.45833 24.52644 24.87174 24.96670 25.00988 25.08956 25.33187 25.37546 25.76497 26.26345 27.27994 28.48984 36.12141 50.24083 50.42177 50.47703 189.64362 216.12822 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H -0.411669 -0.388314 -0.431018 -0.778026 -0.824301 -0.543574 -0.656710 -0.051749 1.238183 0.723288 1.501945 -0.523869 0.808368 -0.855145 -0.166180 0.134894 -0.567315 0.204472 0.246338 0.163683 0.163033 0.162974 0.171278 0.178234 0.162222 0.174759 0.164201 -0.00000 -3.8186 4.9273 3.6694 7.2335 -110.8325 -123.2647 -106.3058 -4.8314 5.9497 0.5895 2.6352 -9.7970 7.1618 -4.8314 5.9497 0.5895 -56.6946 80.1124 0.7070 -2.1064 12.5537 63.1717 19.0760 -3.0532 17.3441 -2.7242 -2793.6257 -2051.9577 -1032.6948 -15.8536 68.9778 -52.8336 -38.8348 34.9103 4.0115 -717.7766 -594.5320 -508.1240 19.7470 -23.4113 4.6108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Single Point benazolin_ethyl CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3899319 RMSD=5.431e-09 Dipole=-0.6133578,-2.5639303,-1.0719996 Quadrupole=3.1661673,-4.4529381,1.2867709,3.5040646,-6.2191468,2.9279719 PG=C01 [X(C11H10Cl1N1O3S1)] 0 0.7080416446 -1.6162512944 2.0292379109 0 -2.3057853481 1.144439465 -1.5057472713 0 1.9417895527 0.6339247067 -0.3452244999 0 -0.9424609089 3.1269742947 -0.3650581953 0 2.8522600714 1.3478481108 1.5914148303 0 -0.5761989802 0.9818947021 0.4374125779 0 -0.937948343 -0.3495591683 0.1653474066 0 0.4753520332 1.4348075403 1.3427529976 0 -1.8950510423 -0.4437736169 -0.8650168534 0 -1.1580565043 1.9255343983 -0.3860021424 0 -0.5001112034 -1.5474256057 0.7458463098 0 -2.4160117157 -1.6526591236 -1.3047062336 0 1.8886139061 1.1311401365 0.8816758253 0 -1.0134831965 -2.7675433366 0.3105120674 0 -1.9658535991 -2.8231268538 -0.7036645835 0 3.2583901036 0.2712003918 -0.8761386294 0 3.029168128 -0.3507885012 -2.2325655383 0 0.3918377322 2.5186190238 1.4240251515 0 0.333487634 1.0273740242 2.3398463052 0 -3.1511116485 -1.678909001 -2.0992800224 0 -0.6585389045 -3.6787756135 0.774169262 0 -2.3509106226 -3.7829553785 -1.024247335 0 3.8608186606 1.1794686261 -0.9299180615 0 3.7211284693 -0.4244045192 -0.1742851731 0 3.9917193768 -0.6437896874 -2.6593694182 0 2.4018225588 -1.2415129901 -2.1501202854 0 2.5513749486 0.3583372672 -2.9126111906