Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization oxadiazon CONF1 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 90 90 608 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H18Cl2N2O3)] C1[X(C15H18Cl2N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 327.0780999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8345,-2.7227,1.1113;4.3545,-1.9141,.0335;-2.8249,1.3777,.8684;3.5609,.7748,-.5385;-.8467,1.9493,1.8228;-1.1332,.1792,.3354;-2.2022,-.3392,-.3469;-4.6069,.3107,-.4402;-3.1855,.3969,-.0035;-5.5036,.2202,.7992;-4.7934,-.932,-1.3052;-4.9561,1.5652,-1.249;.1621,-.3529,.2399;-1.4932,1.2434,1.0923;1.1944,.4881,-.1484;2.5062,.0329,-.1961;3.4668,2.2123,-.5726;.4203,-1.6787,.5607;2.7421,-1.313,.1068;1.7157,-2.1624,.4706;3.2954,2.7782,.8248;4.7446,2.6877,-1.2269;-5.4341,1.1104,1.4253;-6.5431,.1201,.4823;-5.2547,-.6498,1.4102;-4.5623,-1.8459,-.7568;-4.1734,-.9039,-2.2014;-5.8345,-.9893,-1.6242;-5.994,1.5035,-1.5785;-4.3269,1.6535,-2.1356;-4.8495,2.477,-.661;.9536,1.5069,-.4195;2.6206,2.5033,-1.2029;1.9283,-3.195,.711;2.3653,2.4645,1.3009;4.1275,2.4851,1.467;3.2789,3.8672,.7729;5.6195,2.4135,-.6355;4.7262,3.7734,-1.3141;4.8586,2.2758,-2.2298; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491184/Gau-2484692.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491184/" 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 oxadiazon CONF1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 17 17 18 19 20 21 21 21 22 22 22 18 19 9 14 16 17 14 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 18 16 32 19 21 22 33 20 20 34 35 36 37 38 39 40 1.7226 1.7224 1.361 1.3571 1.3342 1.441 1.2041 1.37 1.4036 1.3546 1.2754 1.4895 1.5324 1.5255 1.5329 1.0906 1.0913 1.0919 1.0906 1.0902 1.0904 1.0907 1.0907 1.0902 1.387 1.3883 1.3893 1.0814 1.3996 1.5173 1.5123 1.0945 1.3856 1.3811 1.0813 1.0909 1.0912 1.0905 1.0911 1.0893 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 16 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 5 13 13 16 4 4 15 4 4 4 21 21 22 1 1 13 2 2 16 18 18 19 17 17 17 35 35 36 17 17 17 38 38 39 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 17 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 18 18 5 6 6 16 32 32 15 19 19 21 22 33 22 33 33 13 20 20 16 20 20 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 107.122 120.6084 122.8692 111.6054 125.5253 104.4255 108.9475 109.2699 108.9469 109.8134 109.9869 109.8532 112.5881 118.843 128.5664 112.2638 109.1432 111.4853 107.5947 108.3344 107.8509 111.8188 112.0688 108.9887 108.3282 107.7765 107.6883 109.2592 111.329 112.1823 107.9374 107.6519 108.3255 118.4254 121.1988 120.3515 124.678 104.2587 131.062 120.9094 118.4064 120.6832 124.961 117.1943 117.8273 110.9528 105.5801 109.2276 112.1321 110.1184 108.6904 121.138 119.3556 119.4844 118.9602 119.4949 121.5433 119.8193 120.1773 119.9811 113.0148 110.8358 109.2882 108.431 107.1612 107.9234 111.3488 109.485 111.573 107.9034 108.6542 107.7409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 9 9 17 17 16 16 16 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 18 18 6 6 15 15 13 13 32 32 4 4 15 15 4 4 4 22 22 22 33 33 33 4 4 4 21 21 21 33 33 33 1 1 13 13 2 2 16 16 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 16 16 17 17 17 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 7 8 5 6 15 19 21 22 33 9 9 15 18 15 18 3 5 3 5 3 8 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 1 20 1 20 4 19 4 19 2 20 2 20 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 34 19 34 18 34 18 34 -0.0317 -179.5096 -179.7005 -0.075 15.571 -165.9836 68.0578 -170.235 -53.5182 179.7524 -0.1733 123.9363 -57.8525 -56.1487 122.0626 0.154 179.7454 -179.7693 -0.1778 0.1221 179.5372 -54.836 125.7805 -174.8139 5.8027 65.1601 -114.2234 62.8522 -177.9476 -58.9122 -177.5066 -58.3064 60.729 -56.4987 62.7015 -178.2631 61.0849 -60.773 -179.8665 -58.3592 179.7829 60.6895 -179.4475 58.6945 -60.3989 179.5384 60.4178 -61.1642 -61.1103 179.769 58.187 59.8736 -59.247 179.171 176.7939 -3.5592 -1.433 178.2139 -0.8688 -179.151 177.3082 -0.974 -178.9967 2.5668 1.3645 -177.072 0.526 -179.9352 179.0854 -1.3758 -63.6669 58.2848 177.1042 178.5441 -59.5043 59.3152 57.3856 179.3372 -61.8433 -62.5426 178.2212 59.0468 58.3996 -60.8366 179.9891 -179.6232 61.1406 -58.0337 -176.1614 2.1207 2.1517 -179.5662 178.563 0.2775 -0.9734 -179.2589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 630 A 608 A 970 630 2146.0821675662 40 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= 608 RedAO= T EigKep= 1.63D-06 NBF= 608 NBsUse= 605 1.00D-06 EigRej= 9.84D-07 NBFU= 605 Berny optimization. local minimum Step number 15 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00293 0.00337 0.00345 0.00428 0.00550 0.00606 0.00963 0.01633 0.01807 0.02064 0.02137 0.02204 0.02222 0.02243 0.02254 0.02290 0.02307 0.02372 0.02564 0.03105 0.03727 0.04356 0.04693 0.05211 0.05317 0.05478 0.05487 0.05494 0.05587 0.05671 0.05725 0.05732 0.05734 0.05800 0.05805 0.05893 0.05982 0.08179 0.14917 0.15119 0.15467 0.15966 0.15983 0.15994 0.15998 0.15999 0.16000 0.16000 0.16001 0.16009 0.16012 0.16014 0.16015 0.16028 0.16046 0.16111 0.16417 0.18281 0.21163 0.21514 0.23698 0.24342 0.24665 0.24897 0.24999 0.25003 0.25032 0.25120 0.25198 0.25531 0.28263 0.29215 0.29756 0.30126 0.30979 0.31332 0.32404 0.33359 0.33975 0.34497 0.34599 0.34653 0.34681 0.34712 0.34729 0.34735 0.34743 0.34747 0.34762 0.34766 0.34785 0.34800 0.34857 0.34945 0.34979 0.35599 0.35839 0.36875 0.40819 0.42924 0.44302 0.45191 0.45762 0.47258 0.48159 0.48443 0.48998 0.49349 0.52238 0.54925 0.60573 0.70343 1.02521 -4.52605050e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.31262 3.31511 2.60728 2.61238 2.55127 2.77065 2.29231 2.63852 2.68140 2.56850 2.42743 2.82895 2.91792 2.90132 2.91754 2.06393 2.06498 2.06574 2.06424 2.06427 2.06432 2.06490 2.06577 2.06392 2.63091 2.63566 2.63908 2.04131 2.66041 2.87452 2.86707 2.06617 2.62774 2.62032 2.04380 2.06282 2.06619 2.06515 2.06627 2.06446 2.06401 1.86192 2.11010 2.13598 1.94698 2.19819 1.82260 1.89147 1.91283 1.89292 1.92273 1.92018 1.92316 1.96860 2.06308 2.25150 1.94250 1.90314 1.93586 1.89115 1.89648 1.89357 1.94418 1.94415 1.89849 1.89493 1.89044 1.89018 1.90356 1.93594 1.94226 1.89352 1.89118 1.89624 2.06489 2.11712 2.10106 2.16701 1.82458 2.29157 2.11085 2.06074 2.11159 2.18255 2.04790 2.05245 1.92037 1.83304 1.88734 1.97232 1.93773 1.90855 2.11441 2.08041 2.08815 2.08349 2.07342 2.12628 2.08724 2.09999 2.09582 1.95535 1.92048 1.90819 1.89700 1.88644 1.89518 1.92855 1.91065 1.93392 1.89362 1.90163 1.89469 0.00219 -3.13763 3.13858 -0.00926 0.13011 -3.03774 1.30882 -2.84667 -0.81026 -3.08897 -0.01203 1.97266 -1.18478 -1.09464 2.03111 0.01325 -3.13523 3.08739 -0.06108 0.00572 -3.13788 -1.04659 2.09710 3.13779 -0.00170 1.03758 -2.10191 1.05363 3.13892 -1.06007 -3.13694 -1.05165 1.03255 -1.01332 1.07197 -3.12702 1.05944 -1.05917 -3.14130 -1.02021 -3.13882 1.06224 3.14113 1.02252 -1.05960 -3.13786 1.06087 -1.05241 -1.07180 3.12693 1.01365 1.05155 -1.03290 3.13701 3.12193 -0.01784 -0.00397 3.13944 -0.02461 3.13976 3.10081 -0.01801 3.13554 0.02027 -0.00793 -3.12320 0.01021 -3.13276 3.12755 -0.01542 -1.05017 1.06227 -3.14096 -3.09285 -0.98041 1.09956 1.03853 -3.13221 -1.05225 -1.07586 3.12282 1.03365 1.01765 -1.06686 3.12716 -3.09767 1.10100 -0.98816 -3.09649 0.02800 0.02277 -3.13592 3.13424 0.00970 -0.00598 -3.13052 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00013 0.00015 -0.00011 -0.00012 -0.00011 0.00014 -0.00002 -0.00008 -0.00007 0.00010 0.00011 0.00003 0.00001 -0.00013 -0.00016 -0.00000 -0.00000 0.00020 0.00020 0.00019 0.00019 0.00020 0.00020 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00006 0.00006 0.00007 -0.00000 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00005 0.00002 0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 3.31260 3.31511 2.60725 2.61239 2.55125 2.77064 2.29232 2.63853 2.68143 2.56851 2.42745 2.82896 2.91792 2.90132 2.91753 2.06393 2.06498 2.06575 2.06424 2.06427 2.06432 2.06490 2.06577 2.06393 2.63090 2.63567 2.63909 2.04130 2.66042 2.87454 2.86708 2.06617 2.62774 2.62032 2.04381 2.06282 2.06620 2.06515 2.06627 2.06446 2.06401 1.86193 2.11016 2.13598 1.94698 2.19819 1.82258 1.89147 1.91282 1.89291 1.92274 1.92019 1.92317 1.96861 2.06309 2.25148 1.94250 1.90314 1.93585 1.89115 1.89648 1.89357 1.94417 1.94414 1.89848 1.89494 1.89045 1.89019 1.90357 1.93593 1.94225 1.89352 1.89118 1.89623 2.06490 2.11709 2.10108 2.16701 1.82458 2.29158 2.11085 2.06074 2.11159 2.18258 2.04789 2.05244 1.92036 1.83304 1.88735 1.97232 1.93773 1.90855 2.11441 2.08043 2.08812 2.08348 2.07343 2.12627 2.08727 2.09998 2.09581 1.95534 1.92047 1.90819 1.89700 1.88645 1.89519 1.92854 1.91066 1.93392 1.89362 1.90163 1.89470 0.00222 -3.13760 3.13857 -0.00929 0.13024 -3.03759 1.30871 -2.84678 -0.81037 -3.08883 -0.01205 1.97258 -1.18485 -1.09454 2.03122 0.01328 -3.13522 3.08726 -0.06124 0.00572 -3.13789 -1.04640 2.09730 3.13798 -0.00151 1.03777 -2.10172 1.05364 3.13893 -1.06006 -3.13693 -1.05164 1.03256 -1.01330 1.07199 -3.12699 1.05947 -1.05914 -3.14126 -1.02018 -3.13879 1.06228 3.14115 1.02254 -1.05958 -3.13781 1.06092 -1.05235 -1.07175 3.12697 1.01370 1.05162 -1.03284 3.13708 3.12192 -0.01782 -0.00398 3.13946 -0.02457 3.13977 3.10086 -0.01799 3.13556 0.02027 -0.00794 -3.12323 0.01020 -3.13277 3.12755 -0.01541 -1.05013 1.06230 -3.14092 -3.09281 -0.98038 1.09959 1.03858 -3.13217 -1.05220 -1.07579 3.12289 1.03371 1.01771 -1.06680 3.12721 -3.09762 1.10106 -0.98812 -3.09653 0.02798 0.02276 -3.13592 3.13424 0.00969 -0.00598 -3.13054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000860 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.505269e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 17 17 18 19 20 21 21 21 22 22 22 18 19 9 14 16 17 14 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 18 16 32 19 21 22 33 20 20 34 35 36 37 38 39 40 1.753 1.7543 1.3797 1.3824 1.3501 1.4662 1.213 1.3962 1.4189 1.3592 1.2845 1.497 1.5441 1.5353 1.5439 1.0922 1.0927 1.0931 1.0923 1.0924 1.0924 1.0927 1.0932 1.0922 1.3922 1.3947 1.3965 1.0802 1.4078 1.5211 1.5172 1.0934 1.3905 1.3866 1.0815 1.0916 1.0934 1.0928 1.0934 1.0925 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 16 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 5 13 13 16 4 4 15 4 4 4 21 21 22 1 1 13 2 2 16 18 18 19 17 17 17 35 35 36 17 17 17 38 38 39 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 17 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 18 18 5 6 6 16 32 32 15 19 19 21 22 33 22 33 33 13 20 20 16 20 20 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 106.6802 120.8999 122.3829 111.5537 125.9472 104.4273 108.3734 109.5969 108.4562 110.1644 110.0185 110.1892 112.7924 118.206 129.0014 111.2972 109.0418 110.9164 108.3549 108.6603 108.4936 111.3932 111.3913 108.7755 108.5714 108.3141 108.2995 109.0661 110.921 111.2832 108.4907 108.3569 108.6463 118.3094 121.3023 120.3821 124.1606 104.541 131.2972 120.9429 118.0718 120.9852 125.0511 117.3362 117.5965 110.029 105.0254 108.1368 113.0056 111.0239 109.3521 121.1467 119.1986 119.6421 119.3751 118.7981 121.8268 119.5902 120.3207 120.0818 112.0331 110.0352 109.3311 108.6902 108.0852 108.5857 110.498 109.4723 110.8057 108.4962 108.9553 108.5576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 9 9 17 17 16 16 16 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 18 18 6 6 15 15 13 13 32 32 4 4 15 15 4 4 4 22 22 22 33 33 33 4 4 4 21 21 21 33 33 33 1 1 13 13 2 2 16 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 16 16 17 17 17 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 7 8 5 6 15 19 21 22 33 9 9 15 18 15 18 3 5 3 5 3 8 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 1 20 1 20 4 19 4 19 2 20 2 20 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 34 19 34 18 34 18 0.1257 -179.7728 179.8274 -0.5306 7.455 -174.0496 74.99 -163.1019 -46.4245 -176.9848 -0.6891 113.0249 -67.8829 -62.7183 116.3738 0.759 -179.6353 176.8946 -3.4997 0.3276 -179.7875 -59.9654 120.155 179.7819 -0.0977 59.4488 -120.4308 60.3685 179.8468 -60.7375 -179.7332 -60.2549 59.1609 -58.0589 61.4194 -179.1649 60.7012 -60.6862 -179.983 -58.4539 -179.8413 60.8619 179.9733 58.5859 -60.7108 -179.7863 60.7833 -60.2985 -61.4098 179.1598 58.0779 60.2496 -59.1808 179.7374 178.8733 -1.0224 -0.2275 179.8768 -1.4101 179.8949 177.6633 -1.0317 179.6532 1.1614 -0.4542 -178.946 0.5851 -179.4937 179.1953 -0.8836 -60.1705 60.8634 -179.9635 -177.2071 -56.1732 62.9999 59.5035 -179.4626 -60.2895 -61.6421 178.9243 59.2239 58.3071 -61.1265 179.1731 -177.4835 63.0829 -56.6175 -177.4161 1.6045 1.3045 -179.675 179.5789 0.556 -0.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0444619093 PCM SMD-Coulomb. 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9.546549 4.512807 2.489401 7.822519 3.795436 3.104489 2.606354 1.773968 0.000000 8.226527 4.768466 8.338063 2.605838 7.307654 6.798855 7.531587 9.562393 8.374829 10.834410 9.744711 9.628449 5.864830 7.342846 4.542952 3.797351 2.161487 6.496103 4.723617 6.005321 3.479924 1.092225 10.926014 11.704674 10.986025 9.908019 8.990823 10.699628 10.590150 8.851920 9.714722 4.375356 2.467578 6.794172 4.320121 3.759307 3.792362 1.778875 1.773680 0.000000 C15H18Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7505,3.0155,.5231;-4.4582,1.8902,-.4232;2.8718,-1.0537,1.0624;-3.5896,-.884,-.447;.9652,-1.2357,2.3264;1.1166,-.009,.3345;2.1348,.232,-.59;4.5356,-.5029,-.677;3.1503,-.3983,-.1193;5.523,.073,.3611;4.624,.2905,-1.9884;4.848,-1.9929,-.9336;-.2068,.4678,.149;1.5431,-.8041,1.351;-1.2201,-.4629,-.064;-2.5457,-.0559,-.2298;-3.426,-2.3388,-.3669;-.4993,1.8307,.196;-2.8124,1.3261,-.1985;-1.8084,2.2601,.0072;-3.3203,-2.7718,1.0875;-4.6434,-2.9107,-1.0688;5.4786,-.4816,1.301;6.539,-.0006,-.0342;5.3055,1.1247,.565;4.4057,1.3489,-1.8293;3.9306,-.099,-2.7373;5.6389,.205,-2.3834;5.8594,-2.0812,-1.3377;4.1475,-2.4198,-1.6562;4.7945,-2.5739,-.0103;-.9514,-1.5086,-.0955;-2.5254,-2.6111,-.9237;-2.0467,3.3147,.0362;-2.467,-2.313,1.5904;-4.2321,-2.5004,1.6264;-3.1981,-3.8568,1.1339;-5.5592,-2.6118,-.5517;-4.5852,-4.0016,-1.068;-4.6919,-2.566,-2.1041; 0.3813862 0.1308336 0.1094154 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 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= 608 RedAO= T EigKep= 1.64D-06 NBF= 608 NBsUse= 605 1.00D-06 EigRej= 8.85D-07 NBFU= 605 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 1.18934908e+00 -9.01016895e-01 -1.28460711e+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 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009354375 -0.010543305 0.005797333 0.013580323 -0.006656902 -0.000386504 -0.013756398 0.012726030 0.006220670 0.010396506 0.000046762 -0.003452112 0.008950037 0.010271665 0.010675860 0.008345205 0.001306884 0.002523098 -0.001069053 -0.012220683 -0.011778373 -0.000266867 -0.000531967 -0.000049034 -0.012715592 -0.001104420 -0.004473171 -0.004569136 -0.000693686 0.005049511 -0.001766888 -0.004955156 -0.003634940 -0.001662051 0.005020018 -0.003179471 0.004395696 0.000078222 -0.001267187 0.003884151 -0.003452864 -0.001942646 -0.001623456 0.005488851 -0.002187399 -0.007035931 -0.003565509 0.001893855 -0.000828073 0.010632245 -0.001562782 0.005824191 0.002228664 -0.002095364 -0.006567965 0.000884267 0.000581543 0.000900206 -0.004848297 0.001065272 -0.001749878 0.002152873 0.004446190 0.003190195 0.001912232 -0.002569214 0.001540217 0.001316156 0.000142877 -0.001024060 -0.000085818 -0.000813235 0.000962661 -0.000947447 0.000256059 0.000845319 -0.000756192 0.001178649 0.001402207 0.000615239 -0.000812441 -0.001612880 0.000322466 -0.000224956 -0.001681691 -0.000557779 -0.000298202 0.001514787 -0.000290693 -0.001175329 0.001102205 0.000665878 0.001941817 0.000076696 -0.000539687 0.001011649 -0.000448219 -0.001540205 -0.000357012 0.000068957 -0.000361112 0.000164533 -0.000469294 -0.001372984 -0.000421997 0.001673063 -0.001380465 0.000019795 0.000042599 0.001691232 -0.000793103 0.000603513 -0.001411834 0.001631462 -0.000428724 0.002235380 0.000059133 -0.000668203 -0.001778058 -0.001184832 0.013756398 0.004506715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1838.36581221546 -1838.36581474582 -0.000002530353 -1838.36581476323 -0.000000017414 -1838.36581476451 -0.000000001277 -1838.36581476587 -0.000000001363 -1838.36581476601 -0.000000000140 -1838.36581476625 -0.000000000238 -1838.36581476601 0.000000000235 -1838.36581477 8 1.832346448995e+03 -8.573668695108e+03 2.779302209087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414771828 LenY= 1414374298 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) PT105959.400S 2024-09-20T15:44:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.348315 0.299846 -0.070055 -0.030595 -0.479208 0.296921 -0.024973 0.453221 -0.202214 -0.497838 -0.683339 -0.499616 -0.496324 0.462466 0.090754 -1.492885 -0.022211 0.047012 0.758276 -0.309689 -0.411738 -0.600291 0.168448 0.165250 0.163256 0.163813 0.162859 0.167382 0.165559 0.163846 0.168051 0.200946 0.180014 0.200714 0.165197 0.167848 0.165431 0.164203 0.169957 0.161393 -0.00000 -101.56828 -101.56658 -19.21537 -19.16632 -19.13075 -14.41462 -14.36806 -10.35141 -10.28663 -10.26557 -10.25481 -10.25361 -10.25070 -10.23452 -10.20780 -10.20699 -10.20079 -10.16010 -10.16008 -10.15799 -10.15769 -10.15753 -9.48287 -9.48108 -7.24761 -7.24576 -7.23765 -7.23725 -7.23601 -7.23540 -1.18014 -1.08177 -1.06670 -1.03240 -0.92463 -0.89369 -0.88053 -0.84464 -0.82174 -0.79913 -0.76763 -0.74497 -0.69687 -0.69250 -0.69025 -0.67936 -0.67675 -0.64832 -0.61667 -0.60126 -0.58280 -0.55480 -0.53925 -0.52004 -0.51168 -0.50081 -0.48776 -0.47474 -0.46946 -0.46480 -0.45422 -0.44481 -0.44378 -0.43533 -0.43065 -0.42295 -0.41401 -0.40462 -0.39562 -0.39145 -0.38795 -0.38536 -0.38079 -0.37387 -0.37014 -0.36684 -0.36460 -0.36248 -0.35850 -0.34612 -0.33943 -0.33901 -0.33684 -0.33279 -0.32393 -0.32084 -0.31281 -0.28044 -0.26021 -0.23910 -0.04752 -0.02956 -0.01348 -0.00906 0.00040 0.00690 0.01532 0.01707 0.01927 0.02460 0.03091 0.03542 0.03899 0.04355 0.04571 0.04939 0.05178 0.05414 0.06139 0.06256 0.06488 0.06698 0.06943 0.07336 0.07726 0.08010 0.08418 0.08531 0.09116 0.09295 0.09773 0.09880 0.10421 0.10553 0.10672 0.11097 0.11350 0.11536 0.11844 0.11961 0.12573 0.12681 0.13111 0.13411 0.13875 0.13904 0.14265 0.14591 0.15008 0.15832 0.16024 0.16143 0.16601 0.16905 0.17273 0.17654 0.17839 0.18144 0.18339 0.18402 0.18663 0.19333 0.19612 0.19706 0.20545 0.20777 0.21018 0.21309 0.21358 0.21758 0.22115 0.22146 0.22863 0.23091 0.23341 0.23862 0.24320 0.24394 0.24452 0.24532 0.24917 0.24997 0.25146 0.25283 0.25571 0.25739 0.26217 0.26536 0.26610 0.26996 0.27326 0.27838 0.28159 0.28458 0.28732 0.29260 0.29647 0.30104 0.30430 0.30607 0.31106 0.31449 0.31648 0.32183 0.32708 0.33008 0.33223 0.33930 0.34299 0.34796 0.35045 0.35110 0.35856 0.36885 0.37059 0.37519 0.38262 0.38905 0.39297 0.39811 0.40081 0.40445 0.41444 0.41927 0.42717 0.43313 0.43602 0.44013 0.44701 0.45232 0.46042 0.46390 0.47160 0.47536 0.48443 0.48606 0.49278 0.49818 0.50601 0.50996 0.51845 0.52701 0.52913 0.53279 0.54131 0.54839 0.54885 0.55113 0.56861 0.56925 0.57976 0.58847 0.59213 0.59454 0.60461 0.61129 0.61522 0.62000 0.62786 0.63199 0.63562 0.64495 0.65066 0.65490 0.65742 0.66106 0.66296 0.66870 0.67652 0.68135 0.68905 0.69100 0.69640 0.70266 0.71381 0.71701 0.72044 0.72272 0.72613 0.73134 0.73961 0.74570 0.74994 0.75865 0.76464 0.77174 0.78056 0.78633 0.79622 0.79990 0.80520 0.81845 0.82664 0.83971 0.84382 0.84589 0.85653 0.86288 0.86527 0.86625 0.87710 0.88315 0.89185 0.89315 0.90281 0.91340 0.92079 0.92447 0.93675 0.94476 0.94889 0.95505 0.96124 0.96346 0.97136 0.97673 0.98935 0.99319 1.00520 1.01852 1.02894 1.03255 1.03537 1.04282 1.05103 1.06619 1.07945 1.08610 1.11353 1.12038 1.12149 1.13175 1.13642 1.15517 1.15721 1.17015 1.17114 1.19127 1.20085 1.21020 1.21910 1.22879 1.23409 1.24714 1.25498 1.26650 1.27909 1.28932 1.29396 1.30772 1.31377 1.31756 1.32985 1.33024 1.34731 1.36071 1.39651 1.41266 1.41791 1.43020 1.43425 1.45107 1.46316 1.46641 1.46819 1.46964 1.47602 1.48179 1.48766 1.50326 1.51625 1.52658 1.53527 1.54758 1.55432 1.55647 1.56205 1.56517 1.57185 1.57515 1.58501 1.59868 1.60274 1.60717 1.62030 1.62271 1.63246 1.64050 1.64522 1.65205 1.66817 1.67995 1.68201 1.68696 1.69279 1.71090 1.71188 1.71557 1.73828 1.75569 1.75641 1.76203 1.76647 1.77548 1.79099 1.79778 1.80950 1.81414 1.82072 1.83914 1.84015 1.84689 1.85517 1.86483 1.87482 1.89142 1.90390 1.91769 1.92927 1.93717 1.95435 1.98480 1.98907 1.99880 2.00160 2.01163 2.01276 2.03654 2.04762 2.05662 2.06377 2.07292 2.08589 2.10241 2.10518 2.11317 2.12586 2.13297 2.15711 2.16460 2.17396 2.19031 2.20731 2.21109 2.23645 2.23975 2.26674 2.27014 2.28624 2.29317 2.30783 2.32398 2.33650 2.37001 2.37941 2.38158 2.40311 2.41676 2.44184 2.45122 2.45302 2.45748 2.46814 2.49083 2.49164 2.50100 2.50916 2.51655 2.52918 2.53862 2.54026 2.54438 2.54650 2.54835 2.56467 2.56927 2.57771 2.58416 2.58734 2.59244 2.60051 2.60512 2.61455 2.62026 2.63494 2.64258 2.66475 2.67262 2.67801 2.69005 2.70636 2.71733 2.72139 2.72713 2.74075 2.74892 2.75953 2.77446 2.78083 2.78439 2.81287 2.83255 2.83878 2.84261 2.84574 2.86167 2.88264 2.88669 2.90580 2.91335 2.92873 2.94692 2.96112 2.97041 2.99564 3.01233 3.01559 3.04795 3.05660 3.07252 3.08445 3.09515 3.10114 3.11763 3.12878 3.14594 3.15406 3.15994 3.19618 3.20162 3.23548 3.24389 3.25191 3.27724 3.32320 3.34155 3.35948 3.37923 3.41772 3.43475 3.51077 3.54588 3.55144 3.59602 3.64806 3.77202 3.78065 3.79172 3.79183 3.80350 3.80951 3.82428 3.83041 3.83107 3.83801 3.84812 3.86149 3.87513 3.90328 3.94289 4.00375 4.01072 4.04000 4.09677 4.15528 4.18002 4.18817 4.20547 4.26536 4.28361 4.31990 4.34096 4.61265 4.83950 4.97207 5.01023 5.07223 5.08101 5.20348 5.22595 5.37881 5.45924 5.76109 5.81863 5.91635 9.78876 9.81334 23.50697 23.80679 23.81091 23.85064 23.86796 23.87817 23.90831 23.96911 23.97143 23.98390 23.98531 23.98914 23.99847 24.06675 24.12982 25.84346 25.88508 26.16191 26.31424 26.61274 26.69048 35.52840 35.59235 49.90238 49.97656 50.03836 215.78282 215.81242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325734 0.316479 -0.081453 -0.041213 -0.469997 0.389397 -0.072220 0.412432 -0.146770 -0.489211 -0.666106 -0.519932 -0.654379 0.449620 0.130876 -1.628461 -0.005800 0.108519 0.810578 -0.272052 -0.393945 -0.586978 0.168454 0.166240 0.164822 0.164428 0.162640 0.168768 0.166698 0.163999 0.169003 0.205576 0.180692 0.204941 0.164281 0.167396 0.167143 0.165717 0.171604 0.162480 -0.00000 1.09412634e+00 -1.26540263e+00 -1.56204512e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7810 -3.2163 -3.9703 5.8174 -126.8827 -136.0926 -158.2991 8.4956 -7.5141 9.1251 13.5421 4.3322 -17.8743 8.4956 -7.5141 9.1251 158.6951 -22.6075 -25.1912 -42.4412 -51.1825 -15.0718 -8.4579 10.8261 -10.7181 8.8932 -8981.9746 -2687.4796 -1000.4240 78.6551 -137.4840 80.4275 19.7902 0.5932 46.8042 -1939.5607 -1744.7744 -654.7170 41.0070 9.6809 17.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1838.3658148 2.426E-9 6.646E-6 10.1750852,-0.4173168,-9.7577685,7.2549885,3.89361,-9.697889 C01 [X(C15H18Cl2N2O3)] -1.1088966 0.9029621 -1.7869944 0.000005391 0.000005513 0.000003065 0.000004853 0.000005127 -0.000000079 -0.000010041 -0.000007912 -0.000008637 -0.000009267 0.000005577 -0.000000718 0.000004766 0.000009778 0.000007381 -0.000014010 -0.000000028 0.000006716 0.000005678 -0.000018354 -0.000009376 -0.000003390 -0.000003236 -0.000003273 0.000002266 0.000020392 0.000021760 -0.000001971 -0.000004982 0.000008898 0.000000746 -0.000009588 0.000001969 -0.000001589 -0.000005245 0.000000530 0.000025070 0.000006602 -0.000004162 0.000005178 -0.000002370 -0.000005343 -0.000014899 -0.000001111 0.000000761 0.000013148 0.000006108 -0.000005197 0.000001863 -0.000008299 -0.000008084 -0.000009830 -0.000006367 0.000007841 0.000002610 -0.000001335 0.000002981 0.000002912 0.000011845 0.000000965 -0.000001845 0.000011293 -0.000000270 -0.000000412 0.000006668 -0.000010537 0.000002289 -0.000000453 0.000002763 0.000001034 -0.000004220 0.000003928 0.000002779 -0.000002146 0.000004829 0.000001358 -0.000004295 0.000007570 0.000000022 -0.000005370 0.000004369 -0.000000631 -0.000005548 0.000006077 -0.000002565 -0.000006272 0.000002048 -0.000001543 -0.000005843 0.000000038 -0.000000952 -0.000003503 0.000000814 -0.000000775 -0.000000948 -0.000000081 -0.000000066 0.000002574 -0.000005671 0.000004166 0.000002741 0.000004287 -0.000000566 0.000002306 -0.000005367 -0.000000009 0.000004656 -0.000006755 -0.000002686 0.000002919 -0.000008826 -0.000002331 0.000001874 -0.000005277 -0.000003351 0.000001842 -0.000006705 -0.000003398 -0.000000393 -0.000005231 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7774,-2.8296,1.3854;4.4222,-1.9451,.1709;-2.8929,1.2652,1.0583;3.5538,.7611,-.4398;-.9742,1.71,2.2358;-1.1449,.0847,.5553;-2.1719,-.3469,-.2864;-4.5734,.3574,-.5067;-3.1828,.372,.0475;-5.5508,.02,.6401;-4.6745,-.6988,-1.6163;-4.888,1.7583,-1.0743;.1767,-.4238,.4641;-1.5615,1.0804,1.3813;1.188,.4373,.0468;2.5118,.0013,-.0402;3.3911,2.1996,-.6724;.4694,-1.7454,.7998;2.7786,-1.3423,.2846;1.7765,-2.2082,.6955;3.2994,2.935,.656;4.6018,2.6048,-1.4921;-5.4973,.7633,1.4385;-6.5706,.0092,.2477;-5.3315,-.9639,1.0629;-4.4548,-1.6989,-1.2357;-3.9883,-.4807,-2.4378;-5.6931,-.6978,-2.0109;-5.9032,1.76,-1.4784;-4.1944,2.0186,-1.8782;-4.8256,2.5238,-.2978;.9191,1.4525,-.206;2.4852,2.348,-1.2663;2.0149,-3.2325,.9479;2.4509,2.5967,1.2537;4.2163,2.7836,1.2321;3.1778,4.0049,.4695;5.5225,2.4219,-.9314;4.5438,3.6706,-1.7249;4.6403,2.0458,-2.4296; Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization oxadiazon CONF1 water EM64L-G16RevC.01 114 C1[X(C15H18Cl2N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7774,-2.8296,1.3854;4.4222,-1.9451,.1709;-2.8929,1.2652,1.0583;3.5538,.7611,-.4398;-.9742,1.71,2.2358;-1.1449,.0847,.5553;-2.1719,-.3469,-.2864;-4.5734,.3574,-.5067;-3.1828,.372,.0475;-5.5508,.02,.6401;-4.6745,-.6988,-1.6163;-4.888,1.7583,-1.0743;.1767,-.4238,.4641;-1.5615,1.0804,1.3813;1.188,.4373,.0468;2.5118,.0013,-.0402;3.3911,2.1996,-.6724;.4694,-1.7454,.7998;2.7786,-1.3423,.2846;1.7765,-2.2082,.6955;3.2994,2.935,.656;4.6018,2.6048,-1.4921;-5.4973,.7633,1.4385;-6.5706,.0092,.2477;-5.3315,-.9639,1.0629;-4.4548,-1.6989,-1.2357;-3.9883,-.4807,-2.4378;-5.6931,-.6978,-2.0109;-5.9032,1.76,-1.4784;-4.1944,2.0186,-1.8782;-4.8256,2.5238,-.2978;.9191,1.4525,-.206;2.4852,2.348,-1.2663;2.0149,-3.2325,.9479;2.4509,2.5967,1.2537;4.2163,2.7836,1.2321;3.1778,4.0049,.4695;5.5225,2.4219,-.9314;4.5438,3.6706,-1.7249;4.6403,2.0458,-2.4296; Optimization oxadiazon CONF1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 17 17 18 19 20 21 21 21 22 22 22 18 19 9 14 16 17 14 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 18 16 32 19 21 22 33 20 20 34 35 36 37 38 39 40 1.753 1.7543 1.3797 1.3824 1.3501 1.4662 1.213 1.3962 1.4189 1.3592 1.2845 1.497 1.5441 1.5353 1.5439 1.0922 1.0927 1.0931 1.0923 1.0924 1.0924 1.0927 1.0932 1.0922 1.3922 1.3947 1.3965 1.0802 1.4078 1.5211 1.5172 1.0934 1.3905 1.3866 1.0815 1.0916 1.0934 1.0928 1.0934 1.0925 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 16 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 5 13 13 16 4 4 15 4 4 4 21 21 22 1 1 13 2 2 16 18 18 19 17 17 17 35 35 36 17 17 17 38 38 39 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 17 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 18 18 5 6 6 16 32 32 15 19 19 21 22 33 22 33 33 13 20 20 16 20 20 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 106.6802 120.8999 122.3829 111.5537 125.9472 104.4273 108.3734 109.5969 108.4562 110.1644 110.0185 110.1892 112.7924 118.206 129.0014 111.2972 109.0418 110.9164 108.3549 108.6603 108.4936 111.3932 111.3913 108.7755 108.5714 108.3141 108.2995 109.0661 110.921 111.2832 108.4907 108.3569 108.6463 118.3094 121.3023 120.3821 124.1606 104.541 131.2972 120.9429 118.0718 120.9852 125.0511 117.3362 117.5965 110.029 105.0254 108.1368 113.0056 111.0239 109.3521 121.1467 119.1986 119.6421 119.3751 118.7981 121.8268 119.5902 120.3207 120.0818 112.0331 110.0352 109.3311 108.6902 108.0852 108.5857 110.498 109.4723 110.8057 108.4962 108.9553 108.5576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 9 9 17 17 16 16 16 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 18 18 6 6 15 15 13 13 32 32 4 4 15 15 4 4 4 22 22 22 33 33 33 4 4 4 21 21 21 33 33 33 1 1 13 13 2 2 16 16 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 16 16 17 17 17 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 7 8 5 6 15 19 21 22 33 9 9 15 18 15 18 3 5 3 5 3 8 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 1 20 1 20 4 19 4 19 2 20 2 20 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 34 19 34 18 34 18 34 0.1257 -179.7728 179.8274 -0.5306 7.455 -174.0496 74.99 -163.1019 -46.4245 -176.9848 -0.6891 113.0249 -67.8829 -62.7183 116.3738 0.759 -179.6353 176.8946 -3.4997 0.3276 -179.7875 -59.9654 120.155 179.7819 -0.0977 59.4488 -120.4308 60.3685 179.8468 -60.7375 -179.7332 -60.2549 59.1609 -58.0589 61.4194 -179.1649 60.7012 -60.6862 -179.983 -58.4539 -179.8413 60.8619 179.9733 58.5859 -60.7108 -179.7863 60.7833 -60.2985 -61.4098 179.1598 58.0779 60.2496 -59.1808 179.7374 178.8733 -1.0224 -0.2275 179.8768 -1.4101 179.8949 177.6633 -1.0317 179.6532 1.1614 -0.4542 -178.946 0.5851 -179.4937 179.1953 -0.8836 -60.1705 60.8634 -179.9635 -177.2071 -56.1732 62.9999 59.5035 -179.4626 -60.2895 -61.6421 178.9243 59.2239 58.3071 -61.1265 179.1731 -177.4835 63.0829 -56.6175 -177.4161 1.6045 1.3045 -179.675 179.5789 0.556 -0.3427 -179.3656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00215 0.00254 0.00313 0.00336 0.00377 0.00396 0.00415 0.00746 0.01564 0.01750 0.01808 0.01962 0.02141 0.02213 0.02298 0.02626 0.02708 0.02786 0.03051 0.03699 0.03942 0.04174 0.04289 0.04353 0.04458 0.04482 0.04492 0.04495 0.04536 0.04628 0.04648 0.04701 0.04720 0.04875 0.05519 0.05892 0.06053 0.07065 0.11847 0.11959 0.11966 0.12037 0.12210 0.12418 0.12450 0.12684 0.12719 0.12727 0.14238 0.14343 0.14446 0.14615 0.14768 0.14856 0.15464 0.15576 0.15608 0.15697 0.16175 0.17520 0.17914 0.18165 0.19087 0.19382 0.19645 0.20043 0.20156 0.20953 0.22717 0.23730 0.24644 0.24959 0.25636 0.26691 0.27326 0.27372 0.28164 0.28560 0.28850 0.30316 0.32027 0.32786 0.33318 0.33372 0.33440 0.33448 0.33511 0.33529 0.33597 0.33608 0.33622 0.33788 0.34094 0.34242 0.34287 0.34350 0.34398 0.34500 0.34622 0.34803 0.36471 0.36607 0.38580 0.39837 0.41223 0.44416 0.45409 0.46043 0.47562 0.50656 0.54895 0.62331 0.78937 Angle between quadratic step and forces= 75.82 degrees. 1 2 0.00028601 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.31262 3.31511 2.60728 2.61238 2.55127 2.77065 2.29231 2.63852 2.68140 2.56850 2.42743 2.82895 2.91792 2.90132 2.91754 2.06393 2.06498 2.06574 2.06424 2.06427 2.06432 2.06490 2.06577 2.06392 2.63091 2.63566 2.63908 2.04131 2.66041 2.87452 2.86707 2.06617 2.62774 2.62032 2.04380 2.06282 2.06619 2.06515 2.06627 2.06446 2.06401 1.86192 2.11010 2.13598 1.94698 2.19819 1.82260 1.89147 1.91283 1.89292 1.92273 1.92018 1.92316 1.96860 2.06308 2.25150 1.94250 1.90314 1.93586 1.89115 1.89648 1.89357 1.94418 1.94415 1.89849 1.89493 1.89044 1.89018 1.90356 1.93594 1.94226 1.89352 1.89118 1.89624 2.06489 2.11712 2.10106 2.16701 1.82458 2.29157 2.11085 2.06074 2.11159 2.18255 2.04790 2.05245 1.92037 1.83304 1.88734 1.97232 1.93773 1.90855 2.11441 2.08041 2.08815 2.08349 2.07342 2.12628 2.08724 2.09999 2.09582 1.95535 1.92048 1.90819 1.89700 1.88644 1.89518 1.92855 1.91065 1.93392 1.89362 1.90163 1.89469 0.00219 -3.13763 3.13858 -0.00926 0.13011 -3.03774 1.30882 -2.84667 -0.81026 -3.08897 -0.01203 1.97266 -1.18478 -1.09464 2.03111 0.01325 -3.13523 3.08739 -0.06108 0.00572 -3.13788 -1.04659 2.09710 3.13779 -0.00170 1.03758 -2.10191 1.05363 3.13892 -1.06007 -3.13694 -1.05165 1.03255 -1.01332 1.07197 -3.12702 1.05944 -1.05917 -3.14130 -1.02021 -3.13882 1.06224 3.14113 1.02252 -1.05960 -3.13786 1.06087 -1.05241 -1.07180 3.12693 1.01365 1.05155 -1.03290 3.13701 3.12193 -0.01784 -0.00397 3.13944 -0.02461 3.13976 3.10081 -0.01801 3.13554 0.02027 -0.00793 -3.12320 0.01021 -3.13276 3.12755 -0.01542 -1.05017 1.06227 -3.14096 -3.09285 -0.98041 1.09956 1.03853 -3.13221 -1.05225 -1.07586 3.12282 1.03365 1.01765 -1.06686 3.12716 -3.09767 1.10100 -0.98816 -3.09649 0.02800 0.02277 -3.13592 3.13424 0.00970 -0.00598 -3.13052 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00007 0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00003 -0.00005 0.00012 0.00013 -0.00012 -0.00013 -0.00013 0.00025 -0.00003 -0.00003 -0.00002 0.00029 0.00030 0.00005 0.00003 -0.00024 -0.00026 -0.00000 -0.00000 0.00016 0.00017 0.00016 0.00016 0.00016 0.00016 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00008 0.00007 0.00008 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 0.00001 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00013 0.00011 0.00013 0.00014 0.00012 0.00013 0.00015 0.00013 0.00015 0.00015 0.00015 0.00013 0.00015 0.00015 0.00013 0.00013 0.00013 0.00011 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00007 0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00003 -0.00005 0.00012 0.00013 -0.00012 -0.00013 -0.00013 0.00025 -0.00003 -0.00003 -0.00002 0.00029 0.00030 0.00005 0.00003 -0.00024 -0.00026 -0.00000 -0.00000 0.00016 0.00017 0.00016 0.00016 0.00016 0.00016 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00008 0.00007 0.00008 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 0.00001 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00013 0.00011 0.00013 0.00014 0.00012 0.00013 0.00015 0.00013 0.00015 0.00015 0.00015 0.00013 0.00015 0.00015 0.00013 0.00013 0.00013 0.00011 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 3.31259 3.31512 2.60721 2.61242 2.55124 2.77062 2.29232 2.63855 2.68144 2.56849 2.42746 2.82897 2.91793 2.90132 2.91753 2.06393 2.06498 2.06574 2.06424 2.06426 2.06432 2.06490 2.06577 2.06393 2.63089 2.63567 2.63910 2.04130 2.66041 2.87455 2.86708 2.06617 2.62774 2.62032 2.04381 2.06282 2.06620 2.06515 2.06627 2.06446 2.06401 1.86192 2.11016 2.13597 1.94699 2.19818 1.82257 1.89146 1.91283 1.89290 1.92274 1.92019 1.92317 1.96863 2.06310 2.25145 1.94249 1.90313 1.93585 1.89116 1.89649 1.89358 1.94416 1.94414 1.89848 1.89494 1.89045 1.89019 1.90357 1.93593 1.94225 1.89353 1.89119 1.89624 2.06490 2.11708 2.10109 2.16700 1.82457 2.29160 2.11085 2.06075 2.11158 2.18257 2.04790 2.05243 1.92037 1.83304 1.88736 1.97231 1.93772 1.90855 2.11442 2.08043 2.08811 2.08348 2.07343 2.12627 2.08727 2.09998 2.09581 1.95532 1.92047 1.90818 1.89700 1.88646 1.89520 1.92852 1.91066 1.93392 1.89363 1.90163 1.89471 0.00223 -3.13759 3.13855 -0.00931 0.13024 -3.03761 1.30870 -2.84680 -0.81039 -3.08872 -0.01206 1.97262 -1.18480 -1.09435 2.03141 0.01330 -3.13520 3.08716 -0.06134 0.00572 -3.13789 -1.04643 2.09727 3.13795 -0.00154 1.03773 -2.10175 1.05364 3.13893 -1.06005 -3.13692 -1.05163 1.03257 -1.01329 1.07200 -3.12698 1.05947 -1.05914 -3.14126 -1.02017 -3.13878 1.06229 3.14116 1.02254 -1.05957 -3.13778 1.06094 -1.05233 -1.07174 3.12698 1.01372 1.05163 -1.03283 3.13709 3.12193 -0.01781 -0.00398 3.13946 -0.02459 3.13976 3.10085 -0.01798 3.13553 0.02026 -0.00796 -3.12324 0.01022 -3.13274 3.12756 -0.01540 -1.05004 1.06238 -3.14082 -3.09271 -0.98029 1.09969 1.03869 -3.13208 -1.05210 -1.07571 3.12297 1.03378 1.01780 -1.06670 3.12729 -3.09754 1.10114 -0.98805 -3.09652 0.02799 0.02275 -3.13593 3.13424 0.00969 -0.00599 -3.13054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001146 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.437044e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 6 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 17 17 18 19 20 21 21 21 22 22 22 18 19 9 14 16 17 14 7 13 14 9 9 10 11 12 23 24 25 26 27 28 29 30 31 15 18 16 32 19 21 22 33 20 20 34 35 36 37 38 39 40 1.753 1.7543 1.3797 1.3824 1.3501 1.4662 1.213 1.3962 1.4189 1.3592 1.2845 1.497 1.5441 1.5353 1.5439 1.0922 1.0927 1.0931 1.0923 1.0924 1.0924 1.0927 1.0932 1.0922 1.3922 1.3947 1.3965 1.0802 1.4078 1.5211 1.5172 1.0934 1.3905 1.3866 1.0815 1.0916 1.0934 1.0928 1.0934 1.0925 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 16 7 7 13 6 9 9 9 10 10 11 3 3 7 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 6 6 15 3 3 5 13 13 16 4 4 15 4 4 4 21 21 22 1 1 13 2 2 16 18 18 19 17 17 17 35 35 36 17 17 17 38 38 39 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 17 13 14 14 9 10 11 12 11 12 12 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 18 18 5 6 6 16 32 32 15 19 19 21 22 33 22 33 33 13 20 20 16 20 20 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 106.6802 120.8999 122.3829 111.5537 125.9472 104.4273 108.3734 109.5969 108.4562 110.1644 110.0185 110.1892 112.7924 118.206 129.0014 111.2972 109.0418 110.9164 108.3549 108.6603 108.4936 111.3932 111.3913 108.7755 108.5714 108.3141 108.2995 109.0661 110.921 111.2832 108.4907 108.3569 108.6463 118.3094 121.3023 120.3821 124.1606 104.541 131.2972 120.9429 118.0718 120.9852 125.0511 117.3362 117.5965 110.029 105.0254 108.1368 113.0056 111.0239 109.3521 121.1467 119.1986 119.6421 119.3751 118.7981 121.8268 119.5902 120.3207 120.0818 112.0331 110.0352 109.3311 108.6902 108.0852 108.5857 110.498 109.4723 110.8057 108.4962 108.9553 108.5576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 9 9 17 17 16 16 16 13 14 7 7 14 14 7 7 13 13 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 6 6 18 18 6 6 15 15 13 13 32 32 4 4 15 15 4 4 4 22 22 22 33 33 33 4 4 4 21 21 21 33 33 33 1 1 13 13 2 2 16 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 16 16 17 17 17 7 7 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 7 8 5 6 15 19 21 22 33 9 9 15 18 15 18 3 5 3 5 3 8 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 1 20 1 20 4 19 4 19 2 20 2 20 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 34 19 34 18 34 18 0.1257 -179.7728 179.8274 -0.5306 7.455 -174.0496 74.99 -163.1019 -46.4245 -176.9848 -0.6891 113.0249 -67.8829 -62.7183 116.3738 0.759 -179.6353 176.8946 -3.4997 0.3276 -179.7875 -59.9654 120.155 179.7819 -0.0977 59.4488 -120.4308 60.3685 179.8468 -60.7375 -179.7332 -60.2549 59.1609 -58.0589 61.4194 -179.1649 60.7012 -60.6862 -179.983 -58.4539 -179.8413 60.8619 179.9733 58.5859 -60.7108 -179.7863 60.7833 -60.2985 -61.4098 179.1598 58.0779 60.2496 -59.1808 179.7374 178.8733 -1.0224 -0.2275 179.8768 -1.4101 179.8949 177.6633 -1.0317 179.6532 1.1614 -0.4542 -178.946 0.5851 -179.4937 179.1953 -0.8836 -60.1705 60.8634 -179.9635 -177.2071 -56.1732 62.9999 59.5035 -179.4626 -60.2895 -61.6421 178.9243 59.2239 58.3071 -61.1265 179.1731 -177.4835 63.0829 -56.6175 -177.4161 1.6045 1.3045 -179.675 179.5789 0.556 -0.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 630 A 608 A 608 970 630 90 90 2123.6841031984 40 40 40 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 -0.0439346285 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.412286 0.000000 4.620582 8.037634 0.000000 5.914735 2.907072 6.637591 0.000000 4.622833 6.837050 2.294724 5.344346 0.000000 3.052416 5.938040 2.168405 4.850313 2.344164 0.000000 3.302038 6.800412 2.219640 5.833958 3.468024 1.396244 0.000000 5.305344 9.310240 2.469232 8.137431 4.722780 3.599508 2.512272 0.000000 4.222084 7.951051 1.379713 6.765342 3.384817 2.119731 1.284540 1.497016 0.000000 5.609019 10.175539 2.964755 9.198274 5.132980 4.407151 3.522723 1.544097 2.466277 0.000000 5.360778 9.353972 3.766282 8.439203 5.859484 4.217548 2.855753 1.535313 2.477903 2.525041 0.000000 6.632952 10.096774 2.961643 8.524084 5.126058 4.412155 3.525573 1.543893 2.467395 2.529819 2.525256 0.000000 2.747238 4.519392 3.553543 3.691321 3.002776 1.418936 2.466783 4.910740 3.477423 5.747301 5.285587 5.725251 0.000000 3.987912 6.813480 1.382413 5.439157 1.213039 1.359192 2.278436 3.627478 2.215761 4.193840 4.673575 4.189856 2.474898 0.000000 4.040709 4.018877 4.285081 2.436934 3.329700 2.413570 3.466260 5.788409 4.371227 6.777676 6.198804 6.318150 1.392219 3.123181 0.000000 4.567876 2.735397 5.658200 1.350073 4.500310 3.705876 4.703159 7.109481 5.707342 8.091297 7.390394 7.675543 2.426528 4.447187 1.396539 0.000000 6.848659 4.353492 6.584611 1.466167 5.268162 5.153237 6.130371 8.176444 6.861093 9.296822 8.622430 8.300599 4.301891 5.477112 2.911496 2.450587 0.000000 1.752962 4.007470 4.520570 4.163292 4.010784 2.452567 3.179999 5.617698 4.288091 6.275737 5.778656 6.670086 1.394732 3.528203 2.418204 2.815712 5.125146 0.000000 4.008633 1.754281 6.289980 2.355905 5.216151 4.183764 5.081831 7.587306 6.207522 8.447570 7.718596 8.380782 2.765190 5.090129 2.398716 1.407826 3.719710 2.400103 0.000000 2.717488 2.709943 5.830886 3.642023 5.029093 3.716396 4.474217 6.953313 5.627747 7.658801 7.016985 7.954909 2.407754 4.735800 2.786694 2.442042 4.889411 1.390538 1.386613 0.000000 7.098135 5.031087 6.426088 2.447689 4.718079 5.280782 6.449406 8.365183 6.997011 9.317902 9.052701 8.450546 4.590174 5.252997 3.326858 3.116372 1.521133 5.471401 4.324925 5.364066 0.000000 8.170008 4.847698 8.029260 2.367461 6.766822 6.600580 7.486639 9.497633 8.243491 10.691205 9.847783 9.536589 5.707947 6.968960 4.326720 3.640661 1.517189 6.422960 4.696895 5.994385 2.533696 0.000000 5.932090 10.360436 2.679455 9.243921 4.689383 4.492653 3.907179 2.191379 2.728596 1.092183 3.485217 2.770434 5.878145 3.948977 6.836388 8.180091 9.247869 6.504106 8.617223 7.892439 9.094546 10.675728 0.000000 6.550908 11.165401 3.969893 10.175503 6.177764 5.434912 4.445257 2.163170 3.413072 1.092741 2.751556 2.763735 6.764593 5.246294 7.772964 9.087010 10.241112 7.276340 9.446484 8.648215 10.302620 11.601125 1.771609 0.000000 4.932020 9.843410 3.303892 9.175082 5.245142 4.345652 3.490594 2.187325 2.726307 1.093145 2.771329 3.489242 5.566892 4.300418 6.745331 7.979140 9.439459 5.859227 8.156185 7.225465 9.479439 10.859750 1.775339 1.773937 0.000000 4.655334 8.991114 4.060486 8.415624 5.982192 4.164629 2.817888 2.184926 2.748265 2.770224 1.092347 3.487954 5.095664 4.790052 6.168388 7.270093 8.779202 5.328557 7.400084 6.543575 9.229275 10.030433 3.781596 3.097499 2.567574 0.000000 5.517563 8.926646 4.058347 7.900402 5.977128 4.166851 2.818734 2.184914 2.748125 3.487855 1.092362 2.771605 5.076461 4.786612 5.814552 6.944934 8.047120 5.652635 7.344691 6.784828 8.622568 9.176251 4.341673 3.757678 3.780549 1.773848 0.000000 6.343802 10.422830 4.595065 9.492220 6.789737 5.280526 3.936480 2.151773 3.418079 2.750123 1.092391 2.749215 6.376137 5.633804 7.271322 8.467243 9.628636 6.853799 8.800882 8.087106 10.058614 10.824132 3.751217 2.524113 3.106446 1.771003 1.770853 0.000000 7.452475 11.093295 3.967544 9.566119 6.171914 5.439094 4.447712 2.163271 3.414020 2.763953 2.752159 1.092696 6.745848 5.243088 7.372945 8.716334 9.339574 7.621557 9.386514 8.913466 9.519682 10.538905 3.109046 2.547535 3.768884 3.757690 3.099679 2.523577 0.000000 6.769919 9.703360 3.299129 7.980255 5.233517 4.354445 3.495666 2.187212 2.728153 3.489329 2.771861 1.093156 5.527870 4.293786 5.930935 7.240282 7.682929 6.564342 8.037207 7.755064 7.963629 8.824159 3.778014 3.768694 4.340284 3.781517 2.569432 3.105238 1.773877 0.000000 6.919584 10.281663 2.675535 8.563938 4.681288 4.497191 3.909393 2.191023 2.729230 2.770314 3.485245 1.092181 5.855878 3.944251 6.374593 7.763235 8.231654 6.889737 8.550488 8.183307 8.191119 9.503066 2.562283 3.109017 3.777806 4.341482 3.782582 3.750539 1.771594 1.775192 0.000000 4.873119 4.894648 4.020526 2.733894 3.100565 2.590500 3.577539 5.608616 4.249356 6.680348 6.156729 5.879572 2.126155 2.968399 1.080214 2.161121 2.624243 3.382415 3.392604 3.866318 2.933747 4.067446 6.659545 7.640960 6.820492 6.314289 5.727130 7.183519 6.946730 5.409664 5.844448 0.000000 6.669671 4.924299 5.958207 2.084016 4.963826 4.649628 5.469204 7.373142 6.144675 8.580870 7.788941 7.399241 4.000813 4.999268 2.656693 2.647900 1.093370 5.008894 4.013770 5.010979 2.168558 2.143994 8.576019 9.474716 8.803155 8.033851 7.161025 8.758845 8.411692 6.715701 7.376789 2.092600 0.000000 2.854940 2.838277 6.657884 4.499194 5.917929 4.598043 5.232550 7.642555 6.388938 8.240937 7.598875 8.754829 3.391477 5.619574 3.868192 3.417650 5.833219 2.149833 2.143778 1.081534 6.306571 6.835177 8.522937 9.203785 7.689571 6.998401 7.421127 8.636727 9.669944 8.609056 9.026593 4.947850 6.022124 0.000000 6.315395 5.068154 5.510658 2.730055 3.671839 4.441619 5.692750 7.579820 6.175983 8.428701 8.358753 7.744782 3.862471 4.291254 2.777514 2.900662 2.179736 4.794400 4.069683 4.883954 1.091597 3.487909 8.159034 9.439003 8.560391 8.505172 8.034925 9.372130 8.829247 7.369073 7.440436 2.405481 2.532418 5.853399 0.000000 7.514621 4.850756 7.271629 2.706398 5.394607 6.040306 7.274333 9.282682 7.871842 10.167804 9.964307 9.447678 5.214977 6.025474 4.010135 3.502202 2.156139 5.893955 4.470841 5.582010 1.093383 2.757132 9.923648 11.181406 10.258338 10.068336 9.562360 10.992481 10.526113 8.999967 9.174098 3.835592 3.070542 6.412512 1.775389 0.000000 7.949479 6.086124 6.686310 3.389741 5.062222 5.836289 6.937606 8.621987 7.337179 9.596760 9.388054 8.514004 5.349812 5.643191 4.106885 4.090562 2.146786 6.364873 5.365354 6.373196 1.092833 2.799262 9.311578 10.537901 9.871711 9.679823 8.940166 10.342289 9.555095 7.987980 8.175428 3.474673 2.497613 7.345827 1.768195 1.775230 0.000000 8.522608 4.636453 8.724428 2.622142 7.262625 7.219936 8.202847 10.313528 8.996787 11.439240 10.685816 10.432584 6.214749 7.571756 4.866587 3.964552 2.158533 6.774780 4.814244 6.173863 2.779477 1.093423 11.393144 12.387671 11.543419 10.799080 10.057269 11.691376 11.457924 9.771263 10.367984 4.759978 3.056571 6.914236 3.773571 2.553007 3.156929 0.000000 8.957802 5.928391 8.296745 3.331173 7.069618 7.100677 7.956795 9.776668 8.586139 10.991809 10.201967 9.645614 6.373949 7.323392 4.985453 4.520084 2.144851 7.232466 5.681883 6.933704 2.785391 1.092466 10.921662 11.867017 11.259299 10.490248 9.515099 11.133691 10.623105 8.894299 9.546549 4.512807 2.489401 7.822519 3.795436 3.104489 2.606354 1.773968 0.000000 8.226527 4.768466 8.338063 2.605838 7.307654 6.798855 7.531587 9.562393 8.374829 10.834410 9.744711 9.628449 5.864830 7.342846 4.542952 3.797351 2.161487 6.496103 4.723617 6.005321 3.479924 1.092225 10.926014 11.704674 10.986025 9.908019 8.990823 10.699628 10.590150 8.851920 9.714722 4.375356 2.467578 6.794172 4.320121 3.759307 3.792362 1.778875 1.773680 0.000000 C15H18Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7505,3.0155,.5231;-4.4582,1.8902,-.4232;2.8718,-1.0537,1.0624;-3.5896,-.884,-.447;.9652,-1.2357,2.3264;1.1166,-.009,.3345;2.1348,.232,-.59;4.5356,-.5029,-.677;3.1503,-.3983,-.1193;5.523,.073,.3611;4.624,.2905,-1.9884;4.848,-1.9929,-.9336;-.2068,.4678,.149;1.5431,-.8041,1.351;-1.2201,-.4629,-.064;-2.5457,-.0559,-.2298;-3.426,-2.3388,-.3669;-.4993,1.8307,.196;-2.8124,1.3261,-.1985;-1.8084,2.2601,.0072;-3.3203,-2.7718,1.0875;-4.6434,-2.9107,-1.0688;5.4786,-.4816,1.301;6.539,-.0006,-.0342;5.3055,1.1247,.565;4.4057,1.3489,-1.8293;3.9306,-.099,-2.7373;5.6389,.205,-2.3834;5.8594,-2.0812,-1.3377;4.1475,-2.4198,-1.6562;4.7945,-2.5739,-.0103;-.9514,-1.5086,-.0955;-2.5254,-2.6111,-.9237;-2.0467,3.3147,.0362;-2.467,-2.313,1.5904;-4.2321,-2.5004,1.6264;-3.1981,-3.8568,1.1339;-5.5592,-2.6118,-.5517;-4.5852,-4.0016,-1.068;-4.6919,-2.566,-2.1041; 0.3813862 0.1308336 0.1094154 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= 608 RedAO= T EigKep= 1.64D-06 NBF= 608 NBsUse= 605 1.00D-06 EigRej= 8.85D-07 NBFU= 605 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1838.36581476594 -1838.36581477 1 1.832346448298e+03 -8.573668693442e+03 2.779302208118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414771828 LenY= 1414374298 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12397 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.64D-14 1.00D-09 XBig12= 2.68D+02 5.87D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.64D-14 1.00D-09 XBig12= 4.14D+01 1.36D+00. 120 vectors produced by pass 2 Test12= 4.64D-14 1.00D-09 XBig12= 3.32D-01 5.00D-02. 120 vectors produced by pass 3 Test12= 4.64D-14 1.00D-09 XBig12= 1.23D-03 2.84D-03. 120 vectors produced by pass 4 Test12= 4.64D-14 1.00D-09 XBig12= 4.94D-06 2.08D-04. 95 vectors produced by pass 5 Test12= 4.64D-14 1.00D-09 XBig12= 1.09D-08 8.49D-06. 48 vectors produced by pass 6 Test12= 4.64D-14 1.00D-09 XBig12= 1.84D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 4.64D-14 1.00D-09 XBig12= 2.71D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 746 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.193 2.647 327.696 9.918 -8.965 252.370 395.432 1.357 341.652 12.672 -10.384 262.233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81248.100S 2024-09-20T20:44:46.000 -101.56828 -101.56658 -19.21537 -19.16632 -19.13075 -14.41462 -14.36806 -10.35141 -10.28663 -10.26557 -10.25481 -10.25361 -10.25070 -10.23452 -10.20780 -10.20699 -10.20079 -10.16010 -10.16008 -10.15799 -10.15769 -10.15753 -9.48287 -9.48108 -7.24761 -7.24576 -7.23765 -7.23725 -7.23601 -7.23540 -1.18014 -1.08177 -1.06670 -1.03240 -0.92463 -0.89369 -0.88053 -0.84464 -0.82174 -0.79913 -0.76763 -0.74497 -0.69687 -0.69250 -0.69025 -0.67936 -0.67675 -0.64832 -0.61667 -0.60126 -0.58280 -0.55480 -0.53925 -0.52004 -0.51168 -0.50081 -0.48776 -0.47474 -0.46946 -0.46480 -0.45422 -0.44481 -0.44378 -0.43533 -0.43065 -0.42295 -0.41401 -0.40462 -0.39562 -0.39145 -0.38795 -0.38536 -0.38079 -0.37387 -0.37014 -0.36684 -0.36460 -0.36248 -0.35850 -0.34612 -0.33943 -0.33901 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2.50100 2.50916 2.51655 2.52918 2.53862 2.54026 2.54438 2.54650 2.54835 2.56467 2.56927 2.57771 2.58416 2.58734 2.59244 2.60051 2.60512 2.61455 2.62026 2.63494 2.64258 2.66475 2.67262 2.67801 2.69005 2.70636 2.71733 2.72139 2.72713 2.74075 2.74892 2.75953 2.77446 2.78083 2.78439 2.81287 2.83255 2.83878 2.84261 2.84574 2.86167 2.88264 2.88669 2.90580 2.91335 2.92873 2.94692 2.96112 2.97041 2.99564 3.01233 3.01559 3.04795 3.05660 3.07252 3.08445 3.09515 3.10114 3.11763 3.12878 3.14594 3.15406 3.15994 3.19618 3.20162 3.23548 3.24389 3.25191 3.27724 3.32320 3.34155 3.35948 3.37923 3.41772 3.43475 3.51077 3.54588 3.55144 3.59602 3.64806 3.77202 3.78065 3.79172 3.79183 3.80350 3.80951 3.82428 3.83041 3.83107 3.83801 3.84812 3.86149 3.87513 3.90328 3.94289 4.00375 4.01072 4.04000 4.09677 4.15528 4.18002 4.18817 4.20547 4.26536 4.28361 4.31990 4.34096 4.61265 4.83950 4.97207 5.01023 5.07223 5.08101 5.20348 5.22595 5.37881 5.45924 5.76109 5.81863 5.91635 9.78876 9.81334 23.50697 23.80679 23.81091 23.85064 23.86796 23.87817 23.90831 23.96911 23.97143 23.98390 23.98531 23.98914 23.99847 24.06675 24.12982 25.84346 25.88508 26.16191 26.31424 26.61274 26.69048 35.52840 35.59235 49.90238 49.97656 50.03836 215.78282 215.81242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325734 0.316479 -0.081453 -0.041213 -0.469997 0.389397 -0.072220 0.412432 -0.146770 -0.489211 -0.666106 -0.519932 -0.654379 0.449619 0.130876 -1.628461 -0.005800 0.108518 0.810578 -0.272052 -0.393945 -0.586978 0.168454 0.166240 0.164821 0.164428 0.162640 0.168768 0.166698 0.163999 0.169003 0.205576 0.180692 0.204941 0.164281 0.167396 0.167143 0.165717 0.171604 0.162480 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O N N C C C C C C C C C C C C C C C 0.325734 0.316479 -0.081453 -0.041213 -0.469997 0.389397 -0.072220 0.412432 -0.146770 0.010305 -0.170270 -0.020232 -0.654379 0.449619 0.336452 -1.628461 0.174892 0.108518 0.810578 -0.067111 0.104875 -0.087177 -0.00000 1.09412549e+00 -1.26540303e+00 -1.56204483e+00 3.90192890e+02 2.64694365e+00 3.27695561e+02 9.91773914e+00 -8.96535044e+00 2.52370471e+02 -6.2264 0.0005 0.0020 0.0027 3.9841 9.4604 20.8432 27.7288 35.3418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3077 26.8023 35.3100 47.6923 52.1597 73.7179 105.2137 109.1084 125.7636 160.6947 176.5332 191.1602 208.1862 217.7902 227.0089 236.1573 256.2052 266.0562 278.3985 284.6851 292.3812 303.3978 322.7900 326.9420 352.8871 371.5648 392.3656 402.9994 439.2535 445.9815 467.8590 470.6878 502.5741 533.2708 578.8611 601.5298 622.5731 678.9239 696.2325 718.1201 736.3532 747.6637 764.9292 782.9202 832.4013 852.3904 872.9152 896.6055 903.3755 936.3287 942.6080 954.5264 956.1223 959.3559 962.8698 982.6833 1041.0910 1052.4813 1055.3351 1085.9211 1118.2259 1145.5404 1152.8590 1160.3256 1196.9383 1204.0313 1222.2260 1241.2888 1255.3678 1292.9651 1310.7620 1332.2035 1362.5829 1372.1001 1389.0618 1397.0178 1401.6353 1411.4578 1414.8659 1423.8107 1433.5270 1469.4193 1471.2895 1472.0838 1475.3283 1476.6284 1480.2921 1486.7814 1487.1640 1492.6626 1503.2764 1514.1632 1598.8631 1618.5012 1668.5427 1750.1761 3029.5401 3031.4436 3033.0878 3037.2235 3037.8276 3054.7287 3101.2266 3101.7994 3102.1533 3106.3193 3107.5184 3107.8388 3108.6144 3109.5141 3112.1832 3113.2534 3216.9108 3227.4256 3.3834 4.3632 7.1237 5.3904 7.1945 3.2859 4.2144 5.0553 4.6421 6.5692 12.6837 5.1177 2.8154 1.2753 1.7965 1.9583 1.3785 3.1975 4.7912 1.0967 2.7831 1.3770 3.1136 2.9150 3.7641 3.0566 5.1494 4.0535 3.9010 3.8751 3.2360 3.1903 5.9342 4.5355 4.8311 3.4597 8.5857 7.9438 8.6609 3.5303 9.3875 6.5150 10.0813 7.8759 3.2847 3.2888 1.6195 1.4511 3.5544 5.7270 1.8243 1.5112 1.7803 2.6816 1.5612 1.2004 3.7112 1.3901 1.5941 8.9092 1.7754 3.0036 4.0135 2.1510 2.0609 2.7170 2.5961 2.8287 4.8978 1.3034 8.5342 4.2988 1.3861 5.6625 1.2098 1.2006 1.2231 1.3910 1.2295 1.2422 5.8870 1.0483 1.0451 1.0466 1.0427 1.0420 1.0624 1.0524 1.0501 1.0765 1.0914 3.0726 9.9080 6.4896 11.4545 12.8329 1.0338 1.0342 1.0352 1.0363 1.0351 1.0855 1.1038 1.1036 1.1031 1.1036 1.1032 1.1034 1.1026 1.1027 1.1024 1.1024 1.0934 1.0920 0.0008 0.0018 0.0052 0.0072 0.0115 0.0105 0.0275 0.0355 0.0433 0.0999 0.2329 0.1102 0.0719 0.0356 0.0545 0.0643 0.0533 0.1334 0.2188 0.0524 0.1402 0.0747 0.1911 0.1836 0.2762 0.2486 0.4671 0.3879 0.4435 0.4541 0.4173 0.4164 0.8831 0.7599 0.9538 0.7376 1.9607 2.1574 2.4736 1.0726 2.9990 2.1457 3.4754 2.8444 1.3409 1.4079 0.7271 0.6873 1.7090 2.9583 0.9550 0.8113 0.9589 1.4542 0.8528 0.6830 2.3700 0.9072 1.0460 6.1899 1.3080 2.3223 3.1429 1.7063 1.7396 2.3207 2.2849 2.5679 4.5477 1.2838 8.6390 4.4950 1.5162 6.2810 1.3753 1.3806 1.4157 1.6327 1.4502 1.4837 7.1278 1.3337 1.3330 1.3363 1.3371 1.3386 1.3717 1.3706 1.3683 1.4131 1.4531 4.1505 14.9230 10.0161 18.7890 23.1599 5.5905 5.5994 5.6110 5.6323 5.6280 5.9682 6.2549 6.2556 6.2548 6.2742 6.2764 6.2791 6.2778 6.2820 6.2908 6.2953 6.6664 6.7016 1.4700 1.7443 0.6500 1.8713 1.4110 0.7671 0.5554 0.5605 1.4322 0.9863 0.3623 0.4406 2.6696 0.5584 1.6582 1.2322 0.5353 2.1531 1.8815 0.1489 0.9779 0.1436 3.8460 1.5196 1.4527 1.4777 2.3112 4.0709 9.8083 4.0883 9.8475 5.0619 3.1384 20.0357 3.8636 5.1627 1.7963 65.7131 8.9563 1.8790 14.1974 99.9509 36.4751 6.1529 17.6232 22.3416 8.9305 68.8562 18.6232 216.8630 2.8222 6.0554 13.5807 31.4037 10.9883 0.0057 198.0115 0.7623 41.5309 143.7870 151.7275 79.4328 41.7473 59.4580 8.0629 187.0670 9.9559 32.8745 372.6067 1.0898 71.0646 111.4163 33.7235 43.4546 5.2648 8.0845 5.7313 23.8503 18.0323 16.6214 241.3374 4.2130 0.0462 3.5404 0.0110 0.0186 8.5970 18.7701 16.3345 20.6862 13.0299 379.2299 11.3265 53.9421 218.5902 1394.2131 45.3362 30.9709 24.2903 18.1663 19.3829 20.5608 16.3199 25.2879 3.7914 1.7730 60.0703 52.7260 76.0814 78.6554 37.5197 46.4622 5.8220 2.4446 -0.01 0.02 -0.04 -0.00 -0.01 -0.03 -0.02 -0.05 -0.04 0.01 -0.01 0.01 -0.05 -0.10 -0.08 0.00 0.01 -0.01 0.02 0.05 0.02 0.01 0.02 0.03 0.01 0.01 0.01 0.02 -0.16 0.12 0.08 0.18 0.13 -0.05 0.04 -0.16 0.00 0.01 -0.02 -0.02 -0.05 -0.04 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.08 -0.00 0.01 -0.03 0.00 -0.00 -0.03 -0.00 0.00 -0.04 0.02 0.06 0.10 -0.01 -0.03 0.11 -0.02 -0.28 0.05 0.02 -0.15 0.13 0.06 -0.18 0.25 0.12 0.17 0.26 0.08 0.31 0.06 0.09 0.19 0.14 -0.05 0.04 -0.14 -0.06 0.17 -0.23 -0.11 -0.08 -0.23 0.01 0.01 0.01 -0.00 -0.03 0.08 -0.00 0.00 -0.05 0.02 0.07 0.07 0.02 0.09 0.09 0.01 0.06 0.14 0.00 -0.01 0.11 -0.01 -0.03 0.16 -0.02 -0.08 0.10 0.05 -0.09 -0.01 0.02 0.04 0.01 0.01 -0.03 -0.03 -0.05 0.02 -0.01 -0.01 -0.11 -0.08 -0.01 -0.09 -0.07 0.00 -0.04 -0.03 0.04 0.09 0.04 0.02 -0.00 -0.02 -0.05 0.22 0.06 0.02 0.06 0.01 0.19 0.12 0.10 -0.01 -0.06 -0.05 -0.01 -0.08 -0.06 -0.03 -0.04 -0.04 -0.02 -0.01 -0.02 -0.10 0.02 0.05 0.02 -0.06 -0.03 0.01 -0.00 -0.01 0.03 -0.03 -0.01 -0.09 0.07 0.06 -0.14 0.04 0.09 -0.04 0.25 0.08 -0.03 0.29 0.10 -0.15 0.21 0.01 -0.07 0.05 -0.03 0.08 -0.02 0.00 0.05 0.13 0.05 0.21 0.19 0.14 0.26 0.03 0.09 0.21 0.14 0.12 -0.06 -0.05 -0.06 -0.12 -0.04 0.04 0.06 -0.02 0.00 -0.06 0.05 0.03 -0.06 0.13 0.07 -0.13 0.07 0.10 -0.11 0.09 0.10 -0.18 0.03 0.13 -0.14 -0.00 0.08 -0.03 -0.02 0.24 0.04 -0.01 -0.22 0.03 -0.01 -0.02 0.04 -0.01 -0.14 0.08 -0.04 0.05 0.01 0.01 0.07 -0.03 0.02 0.03 -0.04 0.01 -0.08 -0.01 0.01 -0.02 0.01 0.03 -0.14 -0.11 -0.00 -0.10 -0.04 0.01 -0.08 0.00 -0.01 0.08 0.04 -0.02 0.03 0.02 -0.01 0.00 0.03 -0.01 -0.06 -0.00 -0.01 0.07 -0.01 -0.01 0.10 0.02 -0.01 -0.08 0.01 -0.01 0.02 -0.09 0.19 0.14 0.01 -0.06 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H18Cl2N2O3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7774,-2.8296,1.3854;4.4222,-1.9451,.1709;-2.8929,1.2652,1.0583;3.5538,.7611,-.4398;-.9742,1.71,2.2358;-1.1449,.0847,.5553;-2.1719,-.3469,-.2864;-4.5734,.3574,-.5067;-3.1828,.372,.0475;-5.5508,.02,.6401;-4.6745,-.6988,-1.6163;-4.888,1.7583,-1.0743;.1767,-.4238,.4641;-1.5615,1.0804,1.3813;1.188,.4373,.0468;2.5118,.0013,-.0402;3.3911,2.1996,-.6724;.4694,-1.7454,.7998;2.7786,-1.3423,.2846;1.7765,-2.2082,.6955;3.2994,2.935,.656;4.6018,2.6048,-1.4921;-5.4973,.7633,1.4385;-6.5706,.0092,.2477;-5.3315,-.9639,1.0629;-4.4548,-1.6989,-1.2357;-3.9883,-.4807,-2.4378;-5.6931,-.6978,-2.0109;-5.9032,1.76,-1.4784;-4.1944,2.0186,-1.8782;-4.8256,2.5238,-.2978;.9191,1.4525,-.206;2.4852,2.348,-1.2663;2.0149,-3.2325,.9479;2.4509,2.5967,1.2537;4.2163,2.7836,1.2321;3.1778,4.0049,.4695;5.5225,2.4219,-.9314;4.5438,3.6706,-1.7249;4.6403,2.0458,-2.4296; 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 oxadiazon CONF1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 630 A 608 A 608 970 630 90 90 2123.6841031984 40 40 40 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 -0.0439346285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412286 0.000000 4.620582 8.037634 0.000000 5.914735 2.907072 6.637591 0.000000 4.622833 6.837050 2.294724 5.344346 0.000000 3.052416 5.938040 2.168405 4.850313 2.344164 0.000000 3.302038 6.800412 2.219640 5.833958 3.468024 1.396244 0.000000 5.305344 9.310240 2.469232 8.137431 4.722780 3.599508 2.512272 0.000000 4.222084 7.951051 1.379713 6.765342 3.384817 2.119731 1.284540 1.497016 0.000000 5.609019 10.175539 2.964755 9.198274 5.132980 4.407151 3.522723 1.544097 2.466277 0.000000 5.360778 9.353972 3.766282 8.439203 5.859484 4.217548 2.855753 1.535313 2.477903 2.525041 0.000000 6.632952 10.096774 2.961643 8.524084 5.126058 4.412155 3.525573 1.543893 2.467395 2.529819 2.525256 0.000000 2.747238 4.519392 3.553543 3.691321 3.002776 1.418936 2.466783 4.910740 3.477423 5.747301 5.285587 5.725251 0.000000 3.987912 6.813480 1.382413 5.439157 1.213039 1.359192 2.278436 3.627478 2.215761 4.193840 4.673575 4.189856 2.474898 0.000000 4.040709 4.018877 4.285081 2.436934 3.329700 2.413570 3.466260 5.788409 4.371227 6.777676 6.198804 6.318150 1.392219 3.123181 0.000000 4.567876 2.735397 5.658200 1.350073 4.500310 3.705876 4.703159 7.109481 5.707342 8.091297 7.390394 7.675543 2.426528 4.447187 1.396539 0.000000 6.848659 4.353492 6.584611 1.466167 5.268162 5.153237 6.130371 8.176444 6.861093 9.296822 8.622430 8.300599 4.301891 5.477112 2.911496 2.450587 0.000000 1.752962 4.007470 4.520570 4.163292 4.010784 2.452567 3.179999 5.617698 4.288091 6.275737 5.778656 6.670086 1.394732 3.528203 2.418204 2.815712 5.125146 0.000000 4.008633 1.754281 6.289980 2.355905 5.216151 4.183764 5.081831 7.587306 6.207522 8.447570 7.718596 8.380782 2.765190 5.090129 2.398716 1.407826 3.719710 2.400103 0.000000 2.717488 2.709943 5.830886 3.642023 5.029093 3.716396 4.474217 6.953313 5.627747 7.658801 7.016985 7.954909 2.407754 4.735800 2.786694 2.442042 4.889411 1.390538 1.386613 0.000000 7.098135 5.031087 6.426088 2.447689 4.718079 5.280782 6.449406 8.365183 6.997011 9.317902 9.052701 8.450546 4.590174 5.252997 3.326858 3.116372 1.521133 5.471401 4.324925 5.364066 0.000000 8.170008 4.847698 8.029260 2.367461 6.766822 6.600580 7.486639 9.497633 8.243491 10.691205 9.847783 9.536589 5.707947 6.968960 4.326720 3.640661 1.517189 6.422960 4.696895 5.994385 2.533696 0.000000 5.932090 10.360436 2.679455 9.243921 4.689383 4.492653 3.907179 2.191379 2.728596 1.092183 3.485217 2.770434 5.878145 3.948977 6.836388 8.180091 9.247869 6.504106 8.617223 7.892439 9.094546 10.675728 0.000000 6.550908 11.165401 3.969893 10.175503 6.177764 5.434912 4.445257 2.163170 3.413072 1.092741 2.751556 2.763735 6.764593 5.246294 7.772964 9.087010 10.241112 7.276340 9.446484 8.648215 10.302620 11.601125 1.771609 0.000000 4.932020 9.843410 3.303892 9.175082 5.245142 4.345652 3.490594 2.187325 2.726307 1.093145 2.771329 3.489242 5.566892 4.300418 6.745331 7.979140 9.439459 5.859227 8.156185 7.225465 9.479439 10.859750 1.775339 1.773937 0.000000 4.655334 8.991114 4.060486 8.415624 5.982192 4.164629 2.817888 2.184926 2.748265 2.770224 1.092347 3.487954 5.095664 4.790052 6.168388 7.270093 8.779202 5.328557 7.400084 6.543575 9.229275 10.030433 3.781596 3.097499 2.567574 0.000000 5.517563 8.926646 4.058347 7.900402 5.977128 4.166851 2.818734 2.184914 2.748125 3.487855 1.092362 2.771605 5.076461 4.786612 5.814552 6.944934 8.047120 5.652635 7.344691 6.784828 8.622568 9.176251 4.341673 3.757678 3.780549 1.773848 0.000000 6.343802 10.422830 4.595065 9.492220 6.789737 5.280526 3.936480 2.151773 3.418079 2.750123 1.092391 2.749215 6.376137 5.633804 7.271322 8.467243 9.628636 6.853799 8.800882 8.087106 10.058614 10.824132 3.751217 2.524113 3.106446 1.771003 1.770853 0.000000 7.452475 11.093295 3.967544 9.566119 6.171914 5.439094 4.447712 2.163271 3.414020 2.763953 2.752159 1.092696 6.745848 5.243088 7.372945 8.716334 9.339574 7.621557 9.386514 8.913466 9.519682 10.538905 3.109046 2.547535 3.768884 3.757690 3.099679 2.523577 0.000000 6.769919 9.703360 3.299129 7.980255 5.233517 4.354445 3.495666 2.187212 2.728153 3.489329 2.771861 1.093156 5.527870 4.293786 5.930935 7.240282 7.682929 6.564342 8.037207 7.755064 7.963629 8.824159 3.778014 3.768694 4.340284 3.781517 2.569432 3.105238 1.773877 0.000000 6.919584 10.281663 2.675535 8.563938 4.681288 4.497191 3.909393 2.191023 2.729230 2.770314 3.485245 1.092181 5.855878 3.944251 6.374593 7.763235 8.231654 6.889737 8.550488 8.183307 8.191119 9.503066 2.562283 3.109017 3.777806 4.341482 3.782582 3.750539 1.771594 1.775192 0.000000 4.873119 4.894648 4.020526 2.733894 3.100565 2.590500 3.577539 5.608616 4.249356 6.680348 6.156729 5.879572 2.126155 2.968399 1.080214 2.161121 2.624243 3.382415 3.392604 3.866318 2.933747 4.067446 6.659545 7.640960 6.820492 6.314289 5.727130 7.183519 6.946730 5.409664 5.844448 0.000000 6.669671 4.924299 5.958207 2.084016 4.963826 4.649628 5.469204 7.373142 6.144675 8.580870 7.788941 7.399241 4.000813 4.999268 2.656693 2.647900 1.093370 5.008894 4.013770 5.010979 2.168558 2.143994 8.576019 9.474716 8.803155 8.033851 7.161025 8.758845 8.411692 6.715701 7.376789 2.092600 0.000000 2.854940 2.838277 6.657884 4.499194 5.917929 4.598043 5.232550 7.642555 6.388938 8.240937 7.598875 8.754829 3.391477 5.619574 3.868192 3.417650 5.833219 2.149833 2.143778 1.081534 6.306571 6.835177 8.522937 9.203785 7.689571 6.998401 7.421127 8.636727 9.669944 8.609056 9.026593 4.947850 6.022124 0.000000 6.315395 5.068154 5.510658 2.730055 3.671839 4.441619 5.692750 7.579820 6.175983 8.428701 8.358753 7.744782 3.862471 4.291254 2.777514 2.900662 2.179736 4.794400 4.069683 4.883954 1.091597 3.487909 8.159034 9.439003 8.560391 8.505172 8.034925 9.372130 8.829247 7.369073 7.440436 2.405481 2.532418 5.853399 0.000000 7.514621 4.850756 7.271629 2.706398 5.394607 6.040306 7.274333 9.282682 7.871842 10.167804 9.964307 9.447678 5.214977 6.025474 4.010135 3.502202 2.156139 5.893955 4.470841 5.582010 1.093383 2.757132 9.923648 11.181406 10.258338 10.068336 9.562360 10.992481 10.526113 8.999967 9.174098 3.835592 3.070542 6.412512 1.775389 0.000000 7.949479 6.086124 6.686310 3.389741 5.062222 5.836289 6.937606 8.621987 7.337179 9.596760 9.388054 8.514004 5.349812 5.643191 4.106885 4.090562 2.146786 6.364873 5.365354 6.373196 1.092833 2.799262 9.311578 10.537901 9.871711 9.679823 8.940166 10.342289 9.555095 7.987980 8.175428 3.474673 2.497613 7.345827 1.768195 1.775230 0.000000 8.522608 4.636453 8.724428 2.622142 7.262625 7.219936 8.202847 10.313528 8.996787 11.439240 10.685816 10.432584 6.214749 7.571756 4.866587 3.964552 2.158533 6.774780 4.814244 6.173863 2.779477 1.093423 11.393144 12.387671 11.543419 10.799080 10.057269 11.691376 11.457924 9.771263 10.367984 4.759978 3.056571 6.914236 3.773571 2.553007 3.156929 0.000000 8.957802 5.928391 8.296745 3.331173 7.069618 7.100677 7.956795 9.776668 8.586139 10.991809 10.201967 9.645614 6.373949 7.323392 4.985453 4.520084 2.144851 7.232466 5.681883 6.933704 2.785391 1.092466 10.921662 11.867017 11.259299 10.490248 9.515099 11.133691 10.623105 8.894299 9.546549 4.512807 2.489401 7.822519 3.795436 3.104489 2.606354 1.773968 0.000000 8.226527 4.768466 8.338063 2.605838 7.307654 6.798855 7.531587 9.562393 8.374829 10.834410 9.744711 9.628449 5.864830 7.342846 4.542952 3.797351 2.161487 6.496103 4.723617 6.005321 3.479924 1.092225 10.926014 11.704674 10.986025 9.908019 8.990823 10.699628 10.590150 8.851920 9.714722 4.375356 2.467578 6.794172 4.320121 3.759307 3.792362 1.778875 1.773680 0.000000 C15H18Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7505,3.0155,.5231;-4.4582,1.8902,-.4232;2.8718,-1.0537,1.0624;-3.5896,-.884,-.447;.9652,-1.2357,2.3264;1.1166,-.009,.3345;2.1348,.232,-.59;4.5356,-.5029,-.677;3.1503,-.3983,-.1193;5.523,.073,.3611;4.624,.2905,-1.9884;4.848,-1.9929,-.9336;-.2068,.4678,.149;1.5431,-.8041,1.351;-1.2201,-.4629,-.064;-2.5457,-.0559,-.2298;-3.426,-2.3388,-.3669;-.4993,1.8307,.196;-2.8124,1.3261,-.1985;-1.8084,2.2601,.0072;-3.3203,-2.7718,1.0875;-4.6434,-2.9107,-1.0688;5.4786,-.4816,1.301;6.539,-.0006,-.0342;5.3055,1.1247,.565;4.4057,1.3489,-1.8293;3.9306,-.099,-2.7373;5.6389,.205,-2.3834;5.8594,-2.0812,-1.3377;4.1475,-2.4198,-1.6562;4.7945,-2.5739,-.0103;-.9514,-1.5086,-.0955;-2.5254,-2.6111,-.9237;-2.0467,3.3147,.0362;-2.467,-2.313,1.5904;-4.2321,-2.5004,1.6264;-3.1981,-3.8568,1.1339;-5.5592,-2.6118,-.5517;-4.5852,-4.0016,-1.068;-4.6919,-2.566,-2.1041; 0.3813862 0.1308336 0.1094154 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= 608 RedAO= T EigKep= 1.64D-06 NBF= 608 NBsUse= 605 1.00D-06 EigRej= 8.85D-07 NBFU= 605 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1838.36581476597 -1838.36581477 1 1.832346450026e+03 -8.573668696064e+03 2.779302209012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414771828 LenY= 1414374298 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. PT851.500S 2024-09-20T20:47:39.000 -101.56828 -101.56658 -19.21537 -19.16632 -19.13075 -14.41462 -14.36806 -10.35141 -10.28663 -10.26557 -10.25481 -10.25361 -10.25070 -10.23452 -10.20780 -10.20699 -10.20079 -10.16010 -10.16008 -10.15799 -10.15769 -10.15753 -9.48287 -9.48108 -7.24761 -7.24576 -7.23765 -7.23725 -7.23601 -7.23540 -1.18014 -1.08177 -1.06670 -1.03240 -0.92463 -0.89369 -0.88053 -0.84464 -0.82174 -0.79913 -0.76763 -0.74497 -0.69687 -0.69250 -0.69025 -0.67936 -0.67675 -0.64832 -0.61667 -0.60126 -0.58280 -0.55480 -0.53925 -0.52004 -0.51168 -0.50081 -0.48776 -0.47474 -0.46946 -0.46480 -0.45422 -0.44481 -0.44378 -0.43533 -0.43065 -0.42295 -0.41401 -0.40462 -0.39562 -0.39145 -0.38795 -0.38536 -0.38079 -0.37387 -0.37014 -0.36684 -0.36460 -0.36248 -0.35850 -0.34612 -0.33943 -0.33901 -0.33684 -0.33279 -0.32393 -0.32084 -0.31281 -0.28044 -0.26021 -0.23910 -0.04752 -0.02956 -0.01348 -0.00906 0.00040 0.00690 0.01532 0.01707 0.01927 0.02460 0.03091 0.03542 0.03899 0.04355 0.04571 0.04939 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0.52701 0.52913 0.53279 0.54131 0.54839 0.54885 0.55113 0.56861 0.56925 0.57976 0.58847 0.59213 0.59454 0.60461 0.61129 0.61522 0.62000 0.62786 0.63199 0.63562 0.64495 0.65066 0.65490 0.65742 0.66106 0.66296 0.66870 0.67652 0.68135 0.68905 0.69100 0.69640 0.70266 0.71381 0.71701 0.72044 0.72272 0.72613 0.73134 0.73961 0.74570 0.74994 0.75865 0.76464 0.77174 0.78056 0.78633 0.79622 0.79990 0.80520 0.81845 0.82664 0.83971 0.84382 0.84589 0.85653 0.86288 0.86527 0.86625 0.87710 0.88315 0.89185 0.89315 0.90281 0.91340 0.92079 0.92447 0.93675 0.94476 0.94889 0.95505 0.96124 0.96346 0.97136 0.97673 0.98935 0.99319 1.00520 1.01852 1.02894 1.03255 1.03537 1.04282 1.05103 1.06619 1.07945 1.08610 1.11353 1.12038 1.12149 1.13175 1.13642 1.15517 1.15721 1.17015 1.17114 1.19127 1.20085 1.21020 1.21910 1.22879 1.23409 1.24714 1.25498 1.26650 1.27909 1.28932 1.29396 1.30772 1.31377 1.31756 1.32985 1.33024 1.34731 1.36071 1.39651 1.41266 1.41791 1.43020 1.43425 1.45107 1.46316 1.46641 1.46819 1.46964 1.47602 1.48179 1.48766 1.50326 1.51625 1.52658 1.53527 1.54758 1.55432 1.55647 1.56205 1.56517 1.57185 1.57515 1.58501 1.59868 1.60274 1.60717 1.62030 1.62271 1.63246 1.64050 1.64522 1.65205 1.66817 1.67995 1.68201 1.68696 1.69279 1.71090 1.71188 1.71557 1.73828 1.75569 1.75641 1.76203 1.76647 1.77548 1.79099 1.79778 1.80950 1.81414 1.82072 1.83914 1.84015 1.84689 1.85517 1.86483 1.87482 1.89142 1.90390 1.91769 1.92927 1.93717 1.95435 1.98480 1.98907 1.99880 2.00160 2.01163 2.01276 2.03654 2.04762 2.05662 2.06377 2.07292 2.08589 2.10241 2.10518 2.11317 2.12586 2.13297 2.15711 2.16460 2.17396 2.19031 2.20731 2.21109 2.23645 2.23975 2.26674 2.27014 2.28624 2.29317 2.30783 2.32398 2.33650 2.37001 2.37941 2.38158 2.40311 2.41676 2.44184 2.45122 2.45302 2.45748 2.46814 2.49083 2.49164 2.50100 2.50916 2.51655 2.52918 2.53862 2.54026 2.54438 2.54650 2.54835 2.56467 2.56927 2.57771 2.58416 2.58734 2.59244 2.60051 2.60512 2.61455 2.62026 2.63494 2.64258 2.66475 2.67262 2.67801 2.69005 2.70636 2.71733 2.72139 2.72713 2.74075 2.74892 2.75953 2.77446 2.78083 2.78439 2.81287 2.83255 2.83878 2.84261 2.84574 2.86167 2.88264 2.88669 2.90580 2.91335 2.92873 2.94692 2.96112 2.97041 2.99564 3.01233 3.01559 3.04795 3.05660 3.07252 3.08445 3.09515 3.10114 3.11763 3.12878 3.14594 3.15406 3.15994 3.19618 3.20162 3.23548 3.24389 3.25191 3.27724 3.32320 3.34155 3.35948 3.37923 3.41772 3.43475 3.51077 3.54588 3.55144 3.59602 3.64806 3.77202 3.78065 3.79172 3.79183 3.80350 3.80951 3.82428 3.83041 3.83107 3.83801 3.84812 3.86149 3.87513 3.90328 3.94289 4.00375 4.01072 4.04000 4.09677 4.15528 4.18002 4.18817 4.20547 4.26536 4.28361 4.31990 4.34096 4.61265 4.83950 4.97207 5.01023 5.07223 5.08101 5.20348 5.22595 5.37881 5.45924 5.76109 5.81863 5.91635 9.78876 9.81334 23.50697 23.80679 23.81091 23.85064 23.86796 23.87817 23.90831 23.96911 23.97143 23.98390 23.98531 23.98914 23.99847 24.06675 24.12982 25.84346 25.88508 26.16191 26.31424 26.61274 26.69048 35.52840 35.59235 49.90238 49.97656 50.03836 215.78282 215.81242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325734 0.316479 -0.081453 -0.041213 -0.469998 0.389397 -0.072220 0.412432 -0.146770 -0.489211 -0.666106 -0.519932 -0.654379 0.449620 0.130876 -1.628461 -0.005800 0.108519 0.810578 -0.272052 -0.393945 -0.586978 0.168454 0.166240 0.164822 0.164428 0.162640 0.168768 0.166698 0.163999 0.169003 0.205576 0.180692 0.204941 0.164281 0.167396 0.167143 0.165717 0.171604 0.162480 -0.00000 2.7810 -3.2163 -3.9703 5.8174 -126.8827 -136.0926 -158.2991 8.4956 -7.5141 9.1251 13.5421 4.3322 -17.8743 8.4956 -7.5141 9.1251 158.6951 -22.6075 -25.1912 -42.4413 -51.1825 -15.0718 -8.4579 10.8261 -10.7181 8.8932 -8981.9746 -2687.4796 -1000.4240 78.6551 -137.4840 80.4275 19.7901 0.5932 46.8042 -1939.5606 -1744.7744 -654.7170 41.0070 9.6809 17.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction oxadiazon CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1838.3658148 RMSD=6.344e-09 Dipole=-1.1088972,0.9029616,-1.7869946 Quadrupole=10.1750825,-0.4173149,-9.7577676,7.2549891,3.8936112,-9.6978904 PG=C01 [X(C15H18Cl2N2O3)] 0 -0.7774138378 -2.8296346683 1.3853906259 0 4.4221586347 -1.9451420266 0.1709109364 0 -2.8928938256 1.2651806188 1.0582675838 0 3.5537633737 0.7611474054 -0.4397876321 0 -0.9742371879 1.7100373448 2.2358148755 0 -1.1449281447 0.084662493 0.5553015991 0 -2.1719427661 -0.3469262711 -0.2864047413 0 -4.573371615 0.357433659 -0.5066919464 0 -3.1827759368 0.371954818 0.0474641324 0 -5.5507895747 0.0200063412 0.6400562653 0 -4.6745047809 -0.6988253558 -1.6163205516 0 -4.8879830749 1.7583149932 -1.07428132 0 0.1766509516 -0.423754239 0.4640779894 0 -1.561513813 1.0804311799 1.3813180838 0 1.1879631098 0.4372816354 0.0467777812 0 2.5118413559 0.0012714487 -0.0401828162 0 3.3911283148 2.1995862189 -0.6723567126 0 0.4693896569 -1.7454370983 0.7998378062 0 2.7786213004 -1.3423489907 0.2846045335 0 1.7765111692 -2.2081839143 0.6954568877 0 3.2993962293 2.9350128189 0.6560175188 0 4.6017673501 2.6048354666 -1.4921049603 0 -5.497322826 0.7633205906 1.4384851503 0 -6.570603505 0.0092031339 0.2476974953 0 -5.3315176713 -0.9638993003 1.0629208092 0 -4.4548293174 -1.6988722127 -1.235702433 0 -3.9882688202 -0.4807107051 -2.4377589031 0 -5.6931388044 -0.697826317 -2.0109112328 0 -5.903208676 1.7599626876 -1.4783839836 0 -4.1944261232 2.0185580894 -1.878173883 0 -4.8256033867 2.5238414671 -0.2977904051 0 0.9190780193 1.4524949437 -0.2060146949 0 2.4852195221 2.3480461702 -1.2662807532 0 2.014904789 -3.2324589082 0.9479328549 0 2.450917048 2.5966659509 1.2536705426 0 4.2163016159 2.7836380239 1.2320872365 0 3.177845732 4.0049350798 0.4695355232 0 5.5224972023 2.4218698097 -0.9314330177 0 4.5437502096 3.6706278639 -1.7249180188 0 4.6402572309 2.045824137 -2.4296444477 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H18Cl2N2O3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7774,-2.8296,1.3854;4.4222,-1.9451,.1709;-2.8929,1.2652,1.0583;3.5538,.7611,-.4398;-.9742,1.71,2.2358;-1.1449,.0847,.5553;-2.1719,-.3469,-.2864;-4.5734,.3574,-.5067;-3.1828,.372,.0475;-5.5508,.02,.6401;-4.6745,-.6988,-1.6163;-4.888,1.7583,-1.0743;.1767,-.4238,.4641;-1.5615,1.0804,1.3813;1.188,.4373,.0468;2.5118,.0013,-.0402;3.3911,2.1996,-.6724;.4694,-1.7454,.7998;2.7786,-1.3423,.2846;1.7765,-2.2082,.6955;3.2994,2.935,.656;4.6018,2.6048,-1.4921;-5.4973,.7633,1.4385;-6.5706,.0092,.2477;-5.3315,-.9639,1.0629;-4.4548,-1.6989,-1.2357;-3.9883,-.4807,-2.4378;-5.6931,-.6978,-2.0109;-5.9032,1.76,-1.4784;-4.1944,2.0186,-1.8782;-4.8256,2.5238,-.2978;.9191,1.4525,-.206;2.4852,2.348,-1.2663;2.0149,-3.2325,.9479;2.4509,2.5967,1.2537;4.2163,2.7836,1.2321;3.1778,4.0049,.4695;5.5225,2.4219,-.9314;4.5438,3.6706,-1.7249;4.6403,2.0458,-2.4296; 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 oxadiazon CONF1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 630 A 608 A 608 970 630 90 90 2123.6841031984 40 40 40 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 -0.0439346285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412286 0.000000 4.620582 8.037634 0.000000 5.914735 2.907072 6.637591 0.000000 4.622833 6.837050 2.294724 5.344346 0.000000 3.052416 5.938040 2.168405 4.850313 2.344164 0.000000 3.302038 6.800412 2.219640 5.833958 3.468024 1.396244 0.000000 5.305344 9.310240 2.469232 8.137431 4.722780 3.599508 2.512272 0.000000 4.222084 7.951051 1.379713 6.765342 3.384817 2.119731 1.284540 1.497016 0.000000 5.609019 10.175539 2.964755 9.198274 5.132980 4.407151 3.522723 1.544097 2.466277 0.000000 5.360778 9.353972 3.766282 8.439203 5.859484 4.217548 2.855753 1.535313 2.477903 2.525041 0.000000 6.632952 10.096774 2.961643 8.524084 5.126058 4.412155 3.525573 1.543893 2.467395 2.529819 2.525256 0.000000 2.747238 4.519392 3.553543 3.691321 3.002776 1.418936 2.466783 4.910740 3.477423 5.747301 5.285587 5.725251 0.000000 3.987912 6.813480 1.382413 5.439157 1.213039 1.359192 2.278436 3.627478 2.215761 4.193840 4.673575 4.189856 2.474898 0.000000 4.040709 4.018877 4.285081 2.436934 3.329700 2.413570 3.466260 5.788409 4.371227 6.777676 6.198804 6.318150 1.392219 3.123181 0.000000 4.567876 2.735397 5.658200 1.350073 4.500310 3.705876 4.703159 7.109481 5.707342 8.091297 7.390394 7.675543 2.426528 4.447187 1.396539 0.000000 6.848659 4.353492 6.584611 1.466167 5.268162 5.153237 6.130371 8.176444 6.861093 9.296822 8.622430 8.300599 4.301891 5.477112 2.911496 2.450587 0.000000 1.752962 4.007470 4.520570 4.163292 4.010784 2.452567 3.179999 5.617698 4.288091 6.275737 5.778656 6.670086 1.394732 3.528203 2.418204 2.815712 5.125146 0.000000 4.008633 1.754281 6.289980 2.355905 5.216151 4.183764 5.081831 7.587306 6.207522 8.447570 7.718596 8.380782 2.765190 5.090129 2.398716 1.407826 3.719710 2.400103 0.000000 2.717488 2.709943 5.830886 3.642023 5.029093 3.716396 4.474217 6.953313 5.627747 7.658801 7.016985 7.954909 2.407754 4.735800 2.786694 2.442042 4.889411 1.390538 1.386613 0.000000 7.098135 5.031087 6.426088 2.447689 4.718079 5.280782 6.449406 8.365183 6.997011 9.317902 9.052701 8.450546 4.590174 5.252997 3.326858 3.116372 1.521133 5.471401 4.324925 5.364066 0.000000 8.170008 4.847698 8.029260 2.367461 6.766822 6.600580 7.486639 9.497633 8.243491 10.691205 9.847783 9.536589 5.707947 6.968960 4.326720 3.640661 1.517189 6.422960 4.696895 5.994385 2.533696 0.000000 5.932090 10.360436 2.679455 9.243921 4.689383 4.492653 3.907179 2.191379 2.728596 1.092183 3.485217 2.770434 5.878145 3.948977 6.836388 8.180091 9.247869 6.504106 8.617223 7.892439 9.094546 10.675728 0.000000 6.550908 11.165401 3.969893 10.175503 6.177764 5.434912 4.445257 2.163170 3.413072 1.092741 2.751556 2.763735 6.764593 5.246294 7.772964 9.087010 10.241112 7.276340 9.446484 8.648215 10.302620 11.601125 1.771609 0.000000 4.932020 9.843410 3.303892 9.175082 5.245142 4.345652 3.490594 2.187325 2.726307 1.093145 2.771329 3.489242 5.566892 4.300418 6.745331 7.979140 9.439459 5.859227 8.156185 7.225465 9.479439 10.859750 1.775339 1.773937 0.000000 4.655334 8.991114 4.060486 8.415624 5.982192 4.164629 2.817888 2.184926 2.748265 2.770224 1.092347 3.487954 5.095664 4.790052 6.168388 7.270093 8.779202 5.328557 7.400084 6.543575 9.229275 10.030433 3.781596 3.097499 2.567574 0.000000 5.517563 8.926646 4.058347 7.900402 5.977128 4.166851 2.818734 2.184914 2.748125 3.487855 1.092362 2.771605 5.076461 4.786612 5.814552 6.944934 8.047120 5.652635 7.344691 6.784828 8.622568 9.176251 4.341673 3.757678 3.780549 1.773848 0.000000 6.343802 10.422830 4.595065 9.492220 6.789737 5.280526 3.936480 2.151773 3.418079 2.750123 1.092391 2.749215 6.376137 5.633804 7.271322 8.467243 9.628636 6.853799 8.800882 8.087106 10.058614 10.824132 3.751217 2.524113 3.106446 1.771003 1.770853 0.000000 7.452475 11.093295 3.967544 9.566119 6.171914 5.439094 4.447712 2.163271 3.414020 2.763953 2.752159 1.092696 6.745848 5.243088 7.372945 8.716334 9.339574 7.621557 9.386514 8.913466 9.519682 10.538905 3.109046 2.547535 3.768884 3.757690 3.099679 2.523577 0.000000 6.769919 9.703360 3.299129 7.980255 5.233517 4.354445 3.495666 2.187212 2.728153 3.489329 2.771861 1.093156 5.527870 4.293786 5.930935 7.240282 7.682929 6.564342 8.037207 7.755064 7.963629 8.824159 3.778014 3.768694 4.340284 3.781517 2.569432 3.105238 1.773877 0.000000 6.919584 10.281663 2.675535 8.563938 4.681288 4.497191 3.909393 2.191023 2.729230 2.770314 3.485245 1.092181 5.855878 3.944251 6.374593 7.763235 8.231654 6.889737 8.550488 8.183307 8.191119 9.503066 2.562283 3.109017 3.777806 4.341482 3.782582 3.750539 1.771594 1.775192 0.000000 4.873119 4.894648 4.020526 2.733894 3.100565 2.590500 3.577539 5.608616 4.249356 6.680348 6.156729 5.879572 2.126155 2.968399 1.080214 2.161121 2.624243 3.382415 3.392604 3.866318 2.933747 4.067446 6.659545 7.640960 6.820492 6.314289 5.727130 7.183519 6.946730 5.409664 5.844448 0.000000 6.669671 4.924299 5.958207 2.084016 4.963826 4.649628 5.469204 7.373142 6.144675 8.580870 7.788941 7.399241 4.000813 4.999268 2.656693 2.647900 1.093370 5.008894 4.013770 5.010979 2.168558 2.143994 8.576019 9.474716 8.803155 8.033851 7.161025 8.758845 8.411692 6.715701 7.376789 2.092600 0.000000 2.854940 2.838277 6.657884 4.499194 5.917929 4.598043 5.232550 7.642555 6.388938 8.240937 7.598875 8.754829 3.391477 5.619574 3.868192 3.417650 5.833219 2.149833 2.143778 1.081534 6.306571 6.835177 8.522937 9.203785 7.689571 6.998401 7.421127 8.636727 9.669944 8.609056 9.026593 4.947850 6.022124 0.000000 6.315395 5.068154 5.510658 2.730055 3.671839 4.441619 5.692750 7.579820 6.175983 8.428701 8.358753 7.744782 3.862471 4.291254 2.777514 2.900662 2.179736 4.794400 4.069683 4.883954 1.091597 3.487909 8.159034 9.439003 8.560391 8.505172 8.034925 9.372130 8.829247 7.369073 7.440436 2.405481 2.532418 5.853399 0.000000 7.514621 4.850756 7.271629 2.706398 5.394607 6.040306 7.274333 9.282682 7.871842 10.167804 9.964307 9.447678 5.214977 6.025474 4.010135 3.502202 2.156139 5.893955 4.470841 5.582010 1.093383 2.757132 9.923648 11.181406 10.258338 10.068336 9.562360 10.992481 10.526113 8.999967 9.174098 3.835592 3.070542 6.412512 1.775389 0.000000 7.949479 6.086124 6.686310 3.389741 5.062222 5.836289 6.937606 8.621987 7.337179 9.596760 9.388054 8.514004 5.349812 5.643191 4.106885 4.090562 2.146786 6.364873 5.365354 6.373196 1.092833 2.799262 9.311578 10.537901 9.871711 9.679823 8.940166 10.342289 9.555095 7.987980 8.175428 3.474673 2.497613 7.345827 1.768195 1.775230 0.000000 8.522608 4.636453 8.724428 2.622142 7.262625 7.219936 8.202847 10.313528 8.996787 11.439240 10.685816 10.432584 6.214749 7.571756 4.866587 3.964552 2.158533 6.774780 4.814244 6.173863 2.779477 1.093423 11.393144 12.387671 11.543419 10.799080 10.057269 11.691376 11.457924 9.771263 10.367984 4.759978 3.056571 6.914236 3.773571 2.553007 3.156929 0.000000 8.957802 5.928391 8.296745 3.331173 7.069618 7.100677 7.956795 9.776668 8.586139 10.991809 10.201967 9.645614 6.373949 7.323392 4.985453 4.520084 2.144851 7.232466 5.681883 6.933704 2.785391 1.092466 10.921662 11.867017 11.259299 10.490248 9.515099 11.133691 10.623105 8.894299 9.546549 4.512807 2.489401 7.822519 3.795436 3.104489 2.606354 1.773968 0.000000 8.226527 4.768466 8.338063 2.605838 7.307654 6.798855 7.531587 9.562393 8.374829 10.834410 9.744711 9.628449 5.864830 7.342846 4.542952 3.797351 2.161487 6.496103 4.723617 6.005321 3.479924 1.092225 10.926014 11.704674 10.986025 9.908019 8.990823 10.699628 10.590150 8.851920 9.714722 4.375356 2.467578 6.794172 4.320121 3.759307 3.792362 1.778875 1.773680 0.000000 C15H18Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7505,3.0155,.5231;-4.4582,1.8902,-.4232;2.8718,-1.0537,1.0624;-3.5896,-.884,-.447;.9652,-1.2357,2.3264;1.1166,-.009,.3345;2.1348,.232,-.59;4.5356,-.5029,-.677;3.1503,-.3983,-.1193;5.523,.073,.3611;4.624,.2905,-1.9884;4.848,-1.9929,-.9336;-.2068,.4678,.149;1.5431,-.8041,1.351;-1.2201,-.4629,-.064;-2.5457,-.0559,-.2298;-3.426,-2.3388,-.3669;-.4993,1.8307,.196;-2.8124,1.3261,-.1985;-1.8084,2.2601,.0072;-3.3203,-2.7718,1.0875;-4.6434,-2.9107,-1.0688;5.4786,-.4816,1.301;6.539,-.0006,-.0342;5.3055,1.1247,.565;4.4057,1.3489,-1.8293;3.9306,-.099,-2.7373;5.6389,.205,-2.3834;5.8594,-2.0812,-1.3377;4.1475,-2.4198,-1.6562;4.7945,-2.5739,-.0103;-.9514,-1.5086,-.0955;-2.5254,-2.6111,-.9237;-2.0467,3.3147,.0362;-2.467,-2.313,1.5904;-4.2321,-2.5004,1.6264;-3.1981,-3.8568,1.1339;-5.5592,-2.6118,-.5517;-4.5852,-4.0016,-1.068;-4.6919,-2.566,-2.1041; 0.3813862 0.1308336 0.1094154 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= 608 RedAO= T EigKep= 1.64D-06 NBF= 608 NBsUse= 605 1.00D-06 EigRej= 8.85D-07 NBFU= 605 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1838.36581476597 -1838.36581476582 0.000000000151 -1838.36581477 2 1.832346448784e+03 -8.573668693691e+03 2.779302207882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414771828 LenY= 1414374298 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 4.5328 273.53 0.1130 0.000 88 92 -0.15086 89 92 0.14336 90 91 0.65445 90 92 0.13437 -1838.19923643 2 Singlet-A 4.9708 249.43 0.0830 0.000 89 91 0.63766 90 91 0.10436 90 92 -0.24895 3 Singlet-A 5.2035 238.27 0.0171 0.000 90 92 0.18907 90 93 0.62363 90 94 -0.19845 4 Singlet-A 5.3051 233.71 0.2129 0.000 88 91 0.28198 89 91 0.19277 90 91 -0.13062 90 92 0.55274 90 93 -0.22018 5 Singlet-A 5.5941 221.64 0.0595 0.000 88 92 0.12743 89 92 0.61759 90 94 0.26003 6 Singlet-A 5.6377 219.92 0.0096 0.000 88 91 0.11460 88 92 -0.10828 89 92 -0.24320 90 93 0.20335 90 94 0.60388 7 Singlet-A 5.8312 212.62 0.0004 0.000 90 95 0.64913 90 96 -0.16457 90 98 -0.13486 8 Singlet-A 5.8934 210.38 0.0103 0.000 88 93 0.18871 89 93 -0.31306 90 96 0.53305 90 99 -0.12506 9 Singlet-A 5.9373 208.82 0.0333 0.000 88 93 -0.12626 89 93 0.55518 90 96 0.35712 10 Singlet-A 5.9809 207.30 0.7270 0.000 88 91 0.57934 89 91 -0.14807 89 92 0.10127 89 94 0.16032 90 92 -0.24205 PT35227.700S 2024-09-20T23:03:40.000 -101.56828 -101.56658 -19.21537 -19.16632 -19.13075 -14.41462 -14.36806 -10.35141 -10.28663 -10.26557 -10.25481 -10.25361 -10.25070 -10.23452 -10.20780 -10.20699 -10.20079 -10.16010 -10.16008 -10.15799 -10.15769 -10.15753 -9.48287 -9.48108 -7.24761 -7.24576 -7.23765 -7.23725 -7.23601 -7.23540 -1.18014 -1.08177 -1.06670 -1.03240 -0.92463 -0.89369 -0.88053 -0.84464 -0.82174 -0.79913 -0.76763 -0.74497 -0.69687 -0.69250 -0.69025 -0.67936 -0.67675 -0.64832 -0.61667 -0.60126 -0.58280 -0.55480 -0.53925 -0.52004 -0.51168 -0.50081 -0.48776 -0.47474 -0.46946 -0.46480 -0.45422 -0.44481 -0.44378 -0.43533 -0.43065 -0.42295 -0.41401 -0.40462 -0.39562 -0.39145 -0.38795 -0.38536 -0.38079 -0.37387 -0.37014 -0.36684 -0.36460 -0.36248 -0.35850 -0.34612 -0.33943 -0.33901 -0.33684 -0.33279 -0.32393 -0.32084 -0.31281 -0.28044 -0.26021 -0.23910 -0.04752 -0.02956 -0.01348 -0.00906 0.00040 0.00690 0.01532 0.01707 0.01927 0.02460 0.03091 0.03542 0.03899 0.04355 0.04571 0.04939 0.05178 0.05414 0.06139 0.06256 0.06488 0.06698 0.06943 0.07336 0.07726 0.08010 0.08418 0.08531 0.09116 0.09295 0.09773 0.09880 0.10421 0.10553 0.10672 0.11097 0.11350 0.11536 0.11844 0.11961 0.12573 0.12681 0.13111 0.13411 0.13875 0.13904 0.14265 0.14591 0.15008 0.15832 0.16024 0.16143 0.16601 0.16905 0.17273 0.17654 0.17839 0.18144 0.18339 0.18402 0.18663 0.19333 0.19612 0.19706 0.20545 0.20777 0.21018 0.21309 0.21358 0.21758 0.22115 0.22146 0.22863 0.23091 0.23341 0.23862 0.24320 0.24394 0.24452 0.24532 0.24917 0.24997 0.25146 0.25283 0.25571 0.25739 0.26217 0.26536 0.26610 0.26996 0.27326 0.27838 0.28159 0.28458 0.28732 0.29260 0.29647 0.30104 0.30430 0.30607 0.31106 0.31449 0.31648 0.32183 0.32708 0.33008 0.33223 0.33930 0.34299 0.34796 0.35045 0.35110 0.35856 0.36885 0.37059 0.37519 0.38262 0.38905 0.39297 0.39811 0.40081 0.40445 0.41444 0.41927 0.42717 0.43313 0.43602 0.44013 0.44701 0.45232 0.46042 0.46390 0.47160 0.47536 0.48443 0.48606 0.49278 0.49818 0.50601 0.50996 0.51845 0.52701 0.52913 0.53279 0.54131 0.54839 0.54885 0.55113 0.56861 0.56925 0.57976 0.58847 0.59213 0.59454 0.60461 0.61129 0.61522 0.62000 0.62786 0.63199 0.63562 0.64495 0.65066 0.65490 0.65742 0.66106 0.66296 0.66870 0.67652 0.68135 0.68905 0.69100 0.69640 0.70266 0.71381 0.71701 0.72044 0.72272 0.72613 0.73134 0.73961 0.74570 0.74994 0.75865 0.76464 0.77174 0.78056 0.78633 0.79622 0.79990 0.80520 0.81845 0.82664 0.83971 0.84382 0.84589 0.85653 0.86288 0.86527 0.86625 0.87710 0.88315 0.89185 0.89315 0.90281 0.91340 0.92079 0.92447 0.93675 0.94476 0.94889 0.95505 0.96124 0.96346 0.97136 0.97673 0.98935 0.99319 1.00520 1.01852 1.02894 1.03255 1.03537 1.04282 1.05103 1.06619 1.07945 1.08610 1.11353 1.12038 1.12149 1.13175 1.13642 1.15517 1.15721 1.17015 1.17114 1.19127 1.20085 1.21020 1.21910 1.22879 1.23409 1.24714 1.25498 1.26650 1.27909 1.28932 1.29396 1.30772 1.31377 1.31756 1.32985 1.33024 1.34731 1.36071 1.39651 1.41266 1.41791 1.43020 1.43425 1.45107 1.46316 1.46641 1.46819 1.46964 1.47602 1.48179 1.48766 1.50326 1.51625 1.52658 1.53527 1.54758 1.55432 1.55647 1.56205 1.56517 1.57185 1.57515 1.58501 1.59868 1.60274 1.60717 1.62030 1.62271 1.63246 1.64050 1.64522 1.65205 1.66817 1.67995 1.68201 1.68696 1.69279 1.71090 1.71188 1.71557 1.73828 1.75569 1.75641 1.76203 1.76647 1.77548 1.79099 1.79778 1.80950 1.81414 1.82072 1.83914 1.84015 1.84689 1.85517 1.86483 1.87482 1.89142 1.90390 1.91769 1.92927 1.93717 1.95435 1.98480 1.98907 1.99880 2.00160 2.01163 2.01276 2.03654 2.04762 2.05662 2.06377 2.07292 2.08589 2.10241 2.10518 2.11317 2.12586 2.13297 2.15711 2.16460 2.17396 2.19031 2.20731 2.21109 2.23645 2.23975 2.26674 2.27014 2.28624 2.29317 2.30783 2.32398 2.33650 2.37001 2.37941 2.38158 2.40311 2.41676 2.44184 2.45122 2.45302 2.45748 2.46814 2.49083 2.49164 2.50100 2.50916 2.51655 2.52918 2.53862 2.54026 2.54438 2.54650 2.54835 2.56467 2.56927 2.57771 2.58416 2.58734 2.59244 2.60051 2.60512 2.61455 2.62026 2.63494 2.64258 2.66475 2.67262 2.67801 2.69005 2.70636 2.71733 2.72139 2.72713 2.74075 2.74892 2.75953 2.77446 2.78083 2.78439 2.81287 2.83255 2.83878 2.84261 2.84574 2.86167 2.88264 2.88669 2.90580 2.91335 2.92873 2.94692 2.96112 2.97041 2.99564 3.01233 3.01559 3.04795 3.05660 3.07252 3.08445 3.09515 3.10114 3.11763 3.12878 3.14594 3.15406 3.15994 3.19618 3.20162 3.23548 3.24389 3.25191 3.27724 3.32320 3.34155 3.35948 3.37923 3.41772 3.43475 3.51077 3.54588 3.55144 3.59602 3.64806 3.77202 3.78065 3.79172 3.79183 3.80350 3.80951 3.82428 3.83041 3.83107 3.83801 3.84812 3.86149 3.87513 3.90328 3.94289 4.00375 4.01072 4.04000 4.09677 4.15528 4.18002 4.18817 4.20547 4.26536 4.28361 4.31990 4.34096 4.61265 4.83950 4.97207 5.01023 5.07223 5.08101 5.20348 5.22595 5.37881 5.45924 5.76109 5.81863 5.91635 9.78876 9.81334 23.50697 23.80679 23.81091 23.85064 23.86796 23.87817 23.90831 23.96911 23.97143 23.98390 23.98531 23.98914 23.99847 24.06675 24.12982 25.84346 25.88508 26.16191 26.31424 26.61274 26.69048 35.52840 35.59235 49.90238 49.97656 50.03836 215.78282 215.81242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325734 0.316479 -0.081453 -0.041213 -0.469997 0.389397 -0.072220 0.412432 -0.146770 -0.489211 -0.666106 -0.519932 -0.654379 0.449620 0.130876 -1.628461 -0.005800 0.108518 0.810578 -0.272052 -0.393945 -0.586978 0.168454 0.166240 0.164821 0.164428 0.162640 0.168768 0.166698 0.163999 0.169003 0.205576 0.180692 0.204941 0.164281 0.167396 0.167143 0.165717 0.171604 0.162480 -0.00000 2.7810 -3.2163 -3.9703 5.8174 -126.8827 -136.0926 -158.2991 8.4956 -7.5141 9.1251 13.5421 4.3322 -17.8743 8.4956 -7.5141 9.1251 158.6951 -22.6075 -25.1912 -42.4412 -51.1825 -15.0718 -8.4579 10.8261 -10.7181 8.8932 -8981.9745 -2687.4796 -1000.4240 78.6551 -137.4840 80.4275 19.7902 0.5932 46.8042 -1939.5607 -1744.7744 -654.7170 41.0070 9.6809 17.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum oxadiazon CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1838.3658148 RMSD=3.163e-09 PG=C01 [X(C15H18Cl2N2O3)] 0 -0.7774138378 -2.8296346683 1.3853906259 0 4.4221586347 -1.9451420266 0.1709109364 0 -2.8928938256 1.2651806188 1.0582675838 0 3.5537633737 0.7611474054 -0.4397876321 0 -0.9742371879 1.7100373448 2.2358148755 0 -1.1449281447 0.084662493 0.5553015991 0 -2.1719427661 -0.3469262711 -0.2864047413 0 -4.573371615 0.357433659 -0.5066919464 0 -3.1827759368 0.371954818 0.0474641324 0 -5.5507895747 0.0200063412 0.6400562653 0 -4.6745047809 -0.6988253558 -1.6163205516 0 -4.8879830749 1.7583149932 -1.07428132 0 0.1766509516 -0.423754239 0.4640779894 0 -1.561513813 1.0804311799 1.3813180838 0 1.1879631098 0.4372816354 0.0467777812 0 2.5118413559 0.0012714487 -0.0401828162 0 3.3911283148 2.1995862189 -0.6723567126 0 0.4693896569 -1.7454370983 0.7998378062 0 2.7786213004 -1.3423489907 0.2846045335 0 1.7765111692 -2.2081839143 0.6954568877 0 3.2993962293 2.9350128189 0.6560175188 0 4.6017673501 2.6048354666 -1.4921049603 0 -5.497322826 0.7633205906 1.4384851503 0 -6.570603505 0.0092031339 0.2476974953 0 -5.3315176713 -0.9638993003 1.0629208092 0 -4.4548293174 -1.6988722127 -1.235702433 0 -3.9882688202 -0.4807107051 -2.4377589031 0 -5.6931388044 -0.697826317 -2.0109112328 0 -5.903208676 1.7599626876 -1.4783839836 0 -4.1944261232 2.0185580894 -1.878173883 0 -4.8256033867 2.5238414671 -0.2977904051 0 0.9190780193 1.4524949437 -0.2060146949 0 2.4852195221 2.3480461702 -1.2662807532 0 2.014904789 -3.2324589082 0.9479328549 0 2.450917048 2.5966659509 1.2536705426 0 4.2163016159 2.7836380239 1.2320872365 0 3.177845732 4.0049350798 0.4695355232 0 5.5224972023 2.4218698097 -0.9314330177 0 4.5437502096 3.6706278639 -1.7249180188 0 4.6402572309 2.045824137 -2.4296444477 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H18Cl2N2O3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7774,-2.8296,1.3854;4.4222,-1.9451,.1709;-2.8929,1.2652,1.0583;3.5538,.7611,-.4398;-.9742,1.71,2.2358;-1.1449,.0847,.5553;-2.1719,-.3469,-.2864;-4.5734,.3574,-.5067;-3.1828,.372,.0475;-5.5508,.02,.6401;-4.6745,-.6988,-1.6163;-4.888,1.7583,-1.0743;.1767,-.4238,.4641;-1.5615,1.0804,1.3813;1.188,.4373,.0468;2.5118,.0013,-.0402;3.3911,2.1996,-.6724;.4694,-1.7454,.7998;2.7786,-1.3423,.2846;1.7765,-2.2082,.6955;3.2994,2.935,.656;4.6018,2.6048,-1.4921;-5.4973,.7633,1.4385;-6.5706,.0092,.2477;-5.3315,-.9639,1.0629;-4.4548,-1.6989,-1.2357;-3.9883,-.4807,-2.4378;-5.6931,-.6978,-2.0109;-5.9032,1.76,-1.4784;-4.1944,2.0186,-1.8782;-4.8256,2.5238,-.2978;.9191,1.4525,-.206;2.4852,2.348,-1.2663;2.0149,-3.2325,.9479;2.4509,2.5967,1.2537;4.2163,2.7836,1.2321;3.1778,4.0049,.4695;5.5225,2.4219,-.9314;4.5438,3.6706,-1.7249;4.6403,2.0458,-2.4296; 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 oxadiazon CONF1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1168 A 1036 A 1036 1508 1168 90 90 2123.6841031984 40 40 40 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 -0.0439346285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412286 0.000000 4.620582 8.037634 0.000000 5.914735 2.907072 6.637591 0.000000 4.622833 6.837050 2.294724 5.344346 0.000000 3.052416 5.938040 2.168405 4.850313 2.344164 0.000000 3.302038 6.800412 2.219640 5.833958 3.468024 1.396244 0.000000 5.305344 9.310240 2.469232 8.137431 4.722780 3.599508 2.512272 0.000000 4.222084 7.951051 1.379713 6.765342 3.384817 2.119731 1.284540 1.497016 0.000000 5.609019 10.175539 2.964755 9.198274 5.132980 4.407151 3.522723 1.544097 2.466277 0.000000 5.360778 9.353972 3.766282 8.439203 5.859484 4.217548 2.855753 1.535313 2.477903 2.525041 0.000000 6.632952 10.096774 2.961643 8.524084 5.126058 4.412155 3.525573 1.543893 2.467395 2.529819 2.525256 0.000000 2.747238 4.519392 3.553543 3.691321 3.002776 1.418936 2.466783 4.910740 3.477423 5.747301 5.285587 5.725251 0.000000 3.987912 6.813480 1.382413 5.439157 1.213039 1.359192 2.278436 3.627478 2.215761 4.193840 4.673575 4.189856 2.474898 0.000000 4.040709 4.018877 4.285081 2.436934 3.329700 2.413570 3.466260 5.788409 4.371227 6.777676 6.198804 6.318150 1.392219 3.123181 0.000000 4.567876 2.735397 5.658200 1.350073 4.500310 3.705876 4.703159 7.109481 5.707342 8.091297 7.390394 7.675543 2.426528 4.447187 1.396539 0.000000 6.848659 4.353492 6.584611 1.466167 5.268162 5.153237 6.130371 8.176444 6.861093 9.296822 8.622430 8.300599 4.301891 5.477112 2.911496 2.450587 0.000000 1.752962 4.007470 4.520570 4.163292 4.010784 2.452567 3.179999 5.617698 4.288091 6.275737 5.778656 6.670086 1.394732 3.528203 2.418204 2.815712 5.125146 0.000000 4.008633 1.754281 6.289980 2.355905 5.216151 4.183764 5.081831 7.587306 6.207522 8.447570 7.718596 8.380782 2.765190 5.090129 2.398716 1.407826 3.719710 2.400103 0.000000 2.717488 2.709943 5.830886 3.642023 5.029093 3.716396 4.474217 6.953313 5.627747 7.658801 7.016985 7.954909 2.407754 4.735800 2.786694 2.442042 4.889411 1.390538 1.386613 0.000000 7.098135 5.031087 6.426088 2.447689 4.718079 5.280782 6.449406 8.365183 6.997011 9.317902 9.052701 8.450546 4.590174 5.252997 3.326858 3.116372 1.521133 5.471401 4.324925 5.364066 0.000000 8.170008 4.847698 8.029260 2.367461 6.766822 6.600580 7.486639 9.497633 8.243491 10.691205 9.847783 9.536589 5.707947 6.968960 4.326720 3.640661 1.517189 6.422960 4.696895 5.994385 2.533696 0.000000 5.932090 10.360436 2.679455 9.243921 4.689383 4.492653 3.907179 2.191379 2.728596 1.092183 3.485217 2.770434 5.878145 3.948977 6.836388 8.180091 9.247869 6.504106 8.617223 7.892439 9.094546 10.675728 0.000000 6.550908 11.165401 3.969893 10.175503 6.177764 5.434912 4.445257 2.163170 3.413072 1.092741 2.751556 2.763735 6.764593 5.246294 7.772964 9.087010 10.241112 7.276340 9.446484 8.648215 10.302620 11.601125 1.771609 0.000000 4.932020 9.843410 3.303892 9.175082 5.245142 4.345652 3.490594 2.187325 2.726307 1.093145 2.771329 3.489242 5.566892 4.300418 6.745331 7.979140 9.439459 5.859227 8.156185 7.225465 9.479439 10.859750 1.775339 1.773937 0.000000 4.655334 8.991114 4.060486 8.415624 5.982192 4.164629 2.817888 2.184926 2.748265 2.770224 1.092347 3.487954 5.095664 4.790052 6.168388 7.270093 8.779202 5.328557 7.400084 6.543575 9.229275 10.030433 3.781596 3.097499 2.567574 0.000000 5.517563 8.926646 4.058347 7.900402 5.977128 4.166851 2.818734 2.184914 2.748125 3.487855 1.092362 2.771605 5.076461 4.786612 5.814552 6.944934 8.047120 5.652635 7.344691 6.784828 8.622568 9.176251 4.341673 3.757678 3.780549 1.773848 0.000000 6.343802 10.422830 4.595065 9.492220 6.789737 5.280526 3.936480 2.151773 3.418079 2.750123 1.092391 2.749215 6.376137 5.633804 7.271322 8.467243 9.628636 6.853799 8.800882 8.087106 10.058614 10.824132 3.751217 2.524113 3.106446 1.771003 1.770853 0.000000 7.452475 11.093295 3.967544 9.566119 6.171914 5.439094 4.447712 2.163271 3.414020 2.763953 2.752159 1.092696 6.745848 5.243088 7.372945 8.716334 9.339574 7.621557 9.386514 8.913466 9.519682 10.538905 3.109046 2.547535 3.768884 3.757690 3.099679 2.523577 0.000000 6.769919 9.703360 3.299129 7.980255 5.233517 4.354445 3.495666 2.187212 2.728153 3.489329 2.771861 1.093156 5.527870 4.293786 5.930935 7.240282 7.682929 6.564342 8.037207 7.755064 7.963629 8.824159 3.778014 3.768694 4.340284 3.781517 2.569432 3.105238 1.773877 0.000000 6.919584 10.281663 2.675535 8.563938 4.681288 4.497191 3.909393 2.191023 2.729230 2.770314 3.485245 1.092181 5.855878 3.944251 6.374593 7.763235 8.231654 6.889737 8.550488 8.183307 8.191119 9.503066 2.562283 3.109017 3.777806 4.341482 3.782582 3.750539 1.771594 1.775192 0.000000 4.873119 4.894648 4.020526 2.733894 3.100565 2.590500 3.577539 5.608616 4.249356 6.680348 6.156729 5.879572 2.126155 2.968399 1.080214 2.161121 2.624243 3.382415 3.392604 3.866318 2.933747 4.067446 6.659545 7.640960 6.820492 6.314289 5.727130 7.183519 6.946730 5.409664 5.844448 0.000000 6.669671 4.924299 5.958207 2.084016 4.963826 4.649628 5.469204 7.373142 6.144675 8.580870 7.788941 7.399241 4.000813 4.999268 2.656693 2.647900 1.093370 5.008894 4.013770 5.010979 2.168558 2.143994 8.576019 9.474716 8.803155 8.033851 7.161025 8.758845 8.411692 6.715701 7.376789 2.092600 0.000000 2.854940 2.838277 6.657884 4.499194 5.917929 4.598043 5.232550 7.642555 6.388938 8.240937 7.598875 8.754829 3.391477 5.619574 3.868192 3.417650 5.833219 2.149833 2.143778 1.081534 6.306571 6.835177 8.522937 9.203785 7.689571 6.998401 7.421127 8.636727 9.669944 8.609056 9.026593 4.947850 6.022124 0.000000 6.315395 5.068154 5.510658 2.730055 3.671839 4.441619 5.692750 7.579820 6.175983 8.428701 8.358753 7.744782 3.862471 4.291254 2.777514 2.900662 2.179736 4.794400 4.069683 4.883954 1.091597 3.487909 8.159034 9.439003 8.560391 8.505172 8.034925 9.372130 8.829247 7.369073 7.440436 2.405481 2.532418 5.853399 0.000000 7.514621 4.850756 7.271629 2.706398 5.394607 6.040306 7.274333 9.282682 7.871842 10.167804 9.964307 9.447678 5.214977 6.025474 4.010135 3.502202 2.156139 5.893955 4.470841 5.582010 1.093383 2.757132 9.923648 11.181406 10.258338 10.068336 9.562360 10.992481 10.526113 8.999967 9.174098 3.835592 3.070542 6.412512 1.775389 0.000000 7.949479 6.086124 6.686310 3.389741 5.062222 5.836289 6.937606 8.621987 7.337179 9.596760 9.388054 8.514004 5.349812 5.643191 4.106885 4.090562 2.146786 6.364873 5.365354 6.373196 1.092833 2.799262 9.311578 10.537901 9.871711 9.679823 8.940166 10.342289 9.555095 7.987980 8.175428 3.474673 2.497613 7.345827 1.768195 1.775230 0.000000 8.522608 4.636453 8.724428 2.622142 7.262625 7.219936 8.202847 10.313528 8.996787 11.439240 10.685816 10.432584 6.214749 7.571756 4.866587 3.964552 2.158533 6.774780 4.814244 6.173863 2.779477 1.093423 11.393144 12.387671 11.543419 10.799080 10.057269 11.691376 11.457924 9.771263 10.367984 4.759978 3.056571 6.914236 3.773571 2.553007 3.156929 0.000000 8.957802 5.928391 8.296745 3.331173 7.069618 7.100677 7.956795 9.776668 8.586139 10.991809 10.201967 9.645614 6.373949 7.323392 4.985453 4.520084 2.144851 7.232466 5.681883 6.933704 2.785391 1.092466 10.921662 11.867017 11.259299 10.490248 9.515099 11.133691 10.623105 8.894299 9.546549 4.512807 2.489401 7.822519 3.795436 3.104489 2.606354 1.773968 0.000000 8.226527 4.768466 8.338063 2.605838 7.307654 6.798855 7.531587 9.562393 8.374829 10.834410 9.744711 9.628449 5.864830 7.342846 4.542952 3.797351 2.161487 6.496103 4.723617 6.005321 3.479924 1.092225 10.926014 11.704674 10.986025 9.908019 8.990823 10.699628 10.590150 8.851920 9.714722 4.375356 2.467578 6.794172 4.320121 3.759307 3.792362 1.778875 1.773680 0.000000 C15H18Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0780999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;7;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7505,3.0155,.5231;-4.4582,1.8902,-.4232;2.8718,-1.0537,1.0624;-3.5896,-.884,-.447;.9652,-1.2357,2.3264;1.1166,-.009,.3345;2.1348,.232,-.59;4.5356,-.5029,-.677;3.1503,-.3983,-.1193;5.523,.073,.3611;4.624,.2905,-1.9884;4.848,-1.9929,-.9336;-.2068,.4678,.149;1.5431,-.8041,1.351;-1.2201,-.4629,-.064;-2.5457,-.0559,-.2298;-3.426,-2.3388,-.3669;-.4993,1.8307,.196;-2.8124,1.3261,-.1985;-1.8084,2.2601,.0072;-3.3203,-2.7718,1.0875;-4.6434,-2.9107,-1.0688;5.4786,-.4816,1.301;6.539,-.0006,-.0342;5.3055,1.1247,.565;4.4057,1.3489,-1.8293;3.9306,-.099,-2.7373;5.6389,.205,-2.3834;5.8594,-2.0812,-1.3377;4.1475,-2.4198,-1.6562;4.7945,-2.5739,-.0103;-.9514,-1.5086,-.0955;-2.5254,-2.6111,-.9237;-2.0467,3.3147,.0362;-2.467,-2.313,1.5904;-4.2321,-2.5004,1.6264;-3.1981,-3.8568,1.1339;-5.5592,-2.6118,-.5517;-4.5852,-4.0016,-1.068;-4.6919,-2.566,-2.1041; 0.3813862 0.1308336 0.1094154 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= 1036 RedAO= T EigKep= 1.01D-06 NBF= 1036 NBsUse= 1032 1.00D-06 EigRej= 6.10D-07 NBFU= 1032 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= 1140 1140 1140 1140 1140 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1838.37065718524 -1838.43958396493 -0.068926779689 -1838.43957998770 0.000003977224 -1838.44002375174 -0.000443764039 -1838.44006952948 -0.000045777736 -1838.44007254141 -0.000003011938 -1838.44007311735 -0.000000575931 -1838.44007314052 -0.000000023173 -1838.44007314697 -0.000000006455 -1838.44007314742 -0.000000000450 -1838.44007314742 0.000000000000 -1838.44007314730 0.000000000123 -1838.44007315 12 1.832046018890e+03 -8.573873708620e+03 2.779733394322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412829136 LenY= 1411463744 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. PT32528S 2024-09-21T00:58:14.000 -101.56579 -101.56430 -19.21377 -19.16556 -19.12847 -14.41194 -14.36558 -10.34705 -10.28375 -10.26278 -10.25180 -10.25086 -10.24771 -10.23262 -10.20619 -10.20452 -10.19829 -10.15886 -10.15883 -10.15666 -10.15625 -10.15605 -9.48051 -9.47893 -7.24450 -7.24287 -7.23569 -7.23527 -7.23424 -7.23366 -1.17468 -1.07823 -1.06197 -1.02805 -0.92082 -0.88994 -0.87687 -0.84187 -0.81955 -0.79715 -0.76465 -0.74222 -0.69514 -0.69168 -0.68968 -0.67707 -0.67357 -0.64554 -0.61366 -0.59869 -0.58074 -0.55264 -0.53702 -0.51767 -0.50965 -0.49847 -0.48558 -0.47320 -0.46832 -0.46307 -0.45239 -0.44402 -0.44255 -0.43461 -0.42899 -0.42069 -0.41229 -0.40361 -0.39491 -0.39079 -0.38742 -0.38436 -0.37991 -0.37274 -0.36924 -0.36647 -0.36367 -0.36160 -0.35691 -0.34523 -0.33893 -0.33834 -0.33597 -0.33159 -0.32288 -0.31993 -0.31131 -0.27919 -0.25861 -0.23792 -0.04749 -0.02993 -0.01456 -0.00823 -0.00059 0.00596 0.01504 0.01714 0.01882 0.02350 0.02950 0.03437 0.03672 0.04160 0.04437 0.04716 0.05036 0.05257 0.05943 0.06112 0.06331 0.06579 0.06809 0.07198 0.07546 0.07796 0.08250 0.08357 0.08952 0.09146 0.09587 0.09719 0.10215 0.10391 0.10504 0.10896 0.11090 0.11293 0.11485 0.11740 0.12288 0.12445 0.12850 0.13072 0.13457 0.13567 0.13926 0.14203 0.14702 0.15347 0.15619 0.15786 0.16243 0.16609 0.16765 0.17086 0.17326 0.17695 0.17957 0.18026 0.18278 0.18816 0.19107 0.19177 0.19845 0.20067 0.20315 0.20476 0.20851 0.21105 0.21255 0.21388 0.22214 0.22294 0.22513 0.22990 0.23377 0.23496 0.23502 0.23650 0.23716 0.23914 0.24152 0.24477 0.24651 0.24818 0.25237 0.25339 0.25612 0.26207 0.26224 0.26870 0.27128 0.27233 0.27446 0.28225 0.28321 0.28414 0.28684 0.28874 0.29343 0.29717 0.29947 0.30512 0.30647 0.31116 0.31305 0.31616 0.32087 0.32298 0.32611 0.32890 0.33400 0.33674 0.33892 0.34203 0.34508 0.34846 0.35395 0.35576 0.36182 0.36439 0.36480 0.36799 0.37004 0.37372 0.37542 0.38030 0.38320 0.38849 0.39010 0.39441 0.39891 0.40183 0.40520 0.40774 0.41148 0.41570 0.42050 0.42131 0.42732 0.43045 0.43479 0.43780 0.44421 0.44632 0.44706 0.45339 0.45542 0.46103 0.46478 0.46755 0.46940 0.47829 0.48380 0.48898 0.49120 0.49576 0.49735 0.50604 0.51089 0.51462 0.51840 0.52413 0.52825 0.53333 0.53662 0.53933 0.54019 0.54283 0.54699 0.55514 0.55581 0.55945 0.56550 0.56867 0.57309 0.58157 0.58295 0.58660 0.59144 0.59556 0.59745 0.60035 0.60367 0.60574 0.60902 0.61043 0.61444 0.61637 0.62385 0.62820 0.63273 0.63541 0.63787 0.63971 0.64110 0.65235 0.65594 0.65956 0.66752 0.67062 0.67230 0.67775 0.68054 0.68673 0.68929 0.69464 0.69915 0.70711 0.71124 0.71525 0.72110 0.72620 0.72954 0.73530 0.73761 0.74315 0.74718 0.75029 0.75490 0.76290 0.76404 0.76857 0.77506 0.77764 0.78231 0.78698 0.79536 0.80006 0.80033 0.80251 0.80710 0.80853 0.81494 0.81609 0.81987 0.83055 0.83875 0.84367 0.84895 0.84961 0.85685 0.86344 0.86741 0.86869 0.87416 0.87978 0.88447 0.89223 0.89535 0.90293 0.90979 0.91620 0.92203 0.92753 0.93905 0.94364 0.95169 0.95414 0.96090 0.96586 0.97087 0.97676 0.98233 0.99539 1.00198 1.00417 1.00924 1.01222 1.02266 1.02492 1.02973 1.03315 1.03589 1.04811 1.05232 1.06060 1.06189 1.07016 1.07322 1.07407 1.07834 1.08420 1.08655 1.09119 1.09959 1.10356 1.10667 1.11929 1.12151 1.12316 1.13069 1.13262 1.13875 1.14153 1.14540 1.14767 1.15438 1.15764 1.16061 1.16387 1.17523 1.18127 1.18294 1.19228 1.19392 1.19458 1.20001 1.20254 1.21057 1.21502 1.21636 1.21927 1.22655 1.23303 1.23576 1.23949 1.24416 1.24660 1.25476 1.25884 1.26682 1.27062 1.27550 1.27906 1.28382 1.29209 1.29676 1.30248 1.30766 1.31124 1.31218 1.31585 1.32265 1.32631 1.33033 1.33411 1.33758 1.34235 1.34970 1.35597 1.35869 1.36633 1.36820 1.37507 1.38232 1.39079 1.39545 1.39986 1.40805 1.41301 1.41478 1.42013 1.42755 1.43314 1.43541 1.44081 1.44363 1.45458 1.46351 1.46628 1.46984 1.48050 1.48172 1.48590 1.49128 1.49779 1.50285 1.50420 1.50989 1.51477 1.52595 1.52758 1.54049 1.54417 1.54584 1.55786 1.56000 1.56252 1.56711 1.57199 1.57569 1.59038 1.59313 1.59662 1.60686 1.61477 1.62289 1.62426 1.62761 1.63370 1.64097 1.64770 1.64936 1.65916 1.66547 1.66889 1.68684 1.69238 1.69907 1.71608 1.72219 1.74374 1.74675 1.75833 1.77013 1.77501 1.78965 1.79876 1.79899 1.80896 1.81864 1.82161 1.82815 1.83761 1.85321 1.85864 1.86826 1.87181 1.87741 1.88490 1.90726 1.91368 1.92463 1.93080 1.94231 1.94839 1.95395 1.97105 1.97338 1.98233 1.99630 2.00034 2.01133 2.02436 2.03384 2.04381 2.04684 2.06092 2.06490 2.07358 2.07461 2.07766 2.08696 2.09619 2.09746 2.10785 2.11218 2.11566 2.12601 2.13414 2.14556 2.14736 2.15777 2.16193 2.17518 2.17721 2.19476 2.19893 2.20306 2.20956 2.21377 2.22205 2.22692 2.23596 2.24444 2.25626 2.26155 2.27401 2.27892 2.29390 2.31219 2.31289 2.32670 2.32900 2.33935 2.34408 2.34885 2.35955 2.36153 2.37148 2.38782 2.39006 2.40416 2.42903 2.43090 2.43543 2.44581 2.45154 2.46200 2.47142 2.48892 2.50206 2.52930 2.54660 2.56283 2.59227 2.59622 2.62457 2.63102 2.63459 2.64959 2.67628 2.68008 2.70574 2.71305 2.73628 2.75252 2.76770 2.78781 2.79934 2.80126 2.80577 2.81305 2.82700 2.82874 2.83623 2.84088 2.84619 2.85218 2.85836 2.86818 2.87390 2.88803 2.88946 2.89561 2.89583 2.90338 2.90937 2.91645 2.92095 2.92854 2.94400 2.95379 2.95582 2.96092 2.96498 2.96680 2.96860 2.97774 2.97936 2.98509 2.99106 2.99731 3.01166 3.02122 3.03962 3.04586 3.05883 3.07189 3.07768 3.08198 3.08264 3.09111 3.09632 3.10097 3.10706 3.12710 3.13211 3.13778 3.14393 3.14447 3.14857 3.16623 3.17268 3.17793 3.18597 3.19342 3.19929 3.21239 3.21904 3.22168 3.22932 3.24067 3.24841 3.25191 3.25717 3.26173 3.26551 3.27151 3.27576 3.27779 3.28002 3.29395 3.29958 3.31502 3.32336 3.34334 3.35665 3.36009 3.36836 3.37691 3.39186 3.39562 3.40199 3.42161 3.42731 3.43270 3.44981 3.45895 3.46940 3.47398 3.48707 3.48811 3.50120 3.50544 3.51537 3.53141 3.54259 3.54676 3.55336 3.56699 3.58227 3.58830 3.59392 3.60095 3.61406 3.62482 3.63318 3.64668 3.65411 3.66545 3.67303 3.67979 3.68775 3.68903 3.70944 3.72775 3.73982 3.76165 3.78015 3.78616 3.79795 3.80622 3.82129 3.83508 3.85467 3.85502 3.86056 3.86813 3.87267 3.88414 3.90063 3.90551 3.92217 3.92307 3.93543 3.94132 3.94783 3.95678 3.96655 3.97875 4.00889 4.03208 4.04225 4.04822 4.05149 4.05484 4.07981 4.08726 4.10347 4.10661 4.11393 4.14278 4.16219 4.18948 4.19360 4.19894 4.22152 4.23330 4.24603 4.27290 4.28612 4.29789 4.30090 4.30761 4.31176 4.31926 4.32852 4.32945 4.33758 4.34254 4.34864 4.34936 4.35415 4.35601 4.36831 4.37511 4.38084 4.38434 4.38945 4.40499 4.41261 4.42210 4.43162 4.43933 4.45027 4.46190 4.47745 4.49591 4.49843 4.51427 4.51834 4.53246 4.54075 4.54882 4.56097 4.56408 4.56837 4.57133 4.57922 4.58306 4.60439 4.60731 4.62061 4.63515 4.64309 4.64966 4.66567 4.68873 4.70750 4.72819 4.73948 4.75181 4.75569 4.76126 4.76833 4.80066 4.80461 4.81313 4.83343 4.83890 4.85592 4.90250 4.92107 4.93001 4.95031 4.99319 5.04450 5.06871 5.08310 5.11372 5.13170 5.13544 5.15741 5.18486 5.18909 5.20342 5.22041 5.25255 5.25680 5.26473 5.28123 5.28875 5.29266 5.32317 5.33380 5.34670 5.36472 5.39748 5.40660 5.42542 5.44970 5.46728 5.46874 5.47654 5.49455 5.50993 5.52719 5.56462 5.56984 5.59046 5.60193 5.65194 5.67462 5.71160 5.74280 5.76199 5.76758 5.78818 5.79885 5.80494 5.80763 5.81745 5.81856 5.83191 5.84588 5.84952 5.86866 5.88244 5.90005 5.91421 5.93736 5.96354 5.97238 5.97995 6.02305 6.04191 6.09793 6.28340 6.31976 6.33246 6.37138 6.47745 6.48164 6.64570 6.68568 6.76931 6.88193 6.94549 7.11674 7.13021 7.15070 7.17261 7.18241 7.19022 7.20830 7.23608 7.24839 7.26312 7.26515 7.29290 7.29724 7.30103 7.30818 7.31945 7.32432 7.32890 7.33581 7.34198 7.34718 7.37055 7.42003 7.42678 7.45048 7.46862 7.48967 7.49290 7.51254 7.54278 7.55256 7.60112 7.61614 7.63126 7.65081 7.65466 7.67696 7.69329 7.70994 7.74461 7.78606 7.79755 7.82048 7.85432 7.87539 7.91145 7.91566 7.93748 7.96017 7.96384 7.98408 7.99190 7.99649 8.00265 8.01914 8.12246 8.13959 8.16823 8.17918 8.20230 8.25126 8.27832 8.28486 8.34300 8.35620 8.35899 8.40571 8.46268 8.47884 8.53135 8.56562 8.64382 8.69199 8.70436 8.76022 9.35122 10.06286 10.09310 10.20923 10.49332 10.55145 10.64318 10.72512 10.77534 11.00818 11.07518 11.42880 12.03613 14.37922 14.40150 14.40550 14.44744 14.51707 14.52129 14.53220 14.59456 14.68720 14.74147 14.98421 15.03456 15.10969 15.12193 15.27743 24.03729 24.23948 24.31073 24.38519 24.42617 24.42904 24.54180 24.54559 24.92420 24.95274 25.05495 25.19428 25.31486 25.40602 25.75956 26.05873 26.19358 26.93487 27.28095 28.36164 28.47072 36.17283 36.32217 50.23760 50.28650 50.49036 216.07035 216.11136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.488199 -0.417951 -0.671890 -0.661745 -0.870064 -0.143873 -0.864695 -0.370579 1.177516 -0.390228 -0.362520 -0.405472 -0.212194 1.252465 -0.697920 -0.053009 0.192336 0.961181 1.260030 -0.384130 -0.509192 -0.366548 0.167673 0.162425 0.164842 0.165096 0.161746 0.155299 0.162659 0.162341 0.166635 0.185942 0.181334 0.171093 0.188892 0.172422 0.174621 0.166951 0.168261 0.148444 -0.00000 2.7470 -3.2435 -3.9609 5.8099 -126.0377 -136.1104 -157.6570 8.3407 -7.2762 9.0214 13.8973 3.8246 -17.7219 8.3407 -7.2762 9.0214 156.8080 -22.4060 -24.7614 -41.3145 -52.0033 -14.4085 -8.7248 10.9399 -10.6772 8.5139 -8963.3531 -2688.8799 -998.1026 79.6225 -132.6462 76.5387 19.0679 2.0707 46.5580 -1939.6479 -1740.4503 -652.9690 40.4671 9.5751 16.1580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-21T00:00:00.000 0 Single Point oxadiazon CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1838.4400731 RMSD=4.933e-09 Dipole=-1.0955059,0.9141893,-1.7857851 Quadrupole=10.4357066,-0.7390624,-9.6966443,7.1048421,3.7440213,-9.5232378 PG=C01 [X(C15H18Cl2N2O3)] 0 -0.7774138378 -2.8296346683 1.3853906259 0 4.4221586347 -1.9451420266 0.1709109364 0 -2.8928938256 1.2651806188 1.0582675838 0 3.5537633737 0.7611474054 -0.4397876321 0 -0.9742371879 1.7100373448 2.2358148755 0 -1.1449281447 0.084662493 0.5553015991 0 -2.1719427661 -0.3469262711 -0.2864047413 0 -4.573371615 0.357433659 -0.5066919464 0 -3.1827759368 0.371954818 0.0474641324 0 -5.5507895747 0.0200063412 0.6400562653 0 -4.6745047809 -0.6988253558 -1.6163205516 0 -4.8879830749 1.7583149932 -1.07428132 0 0.1766509516 -0.423754239 0.4640779894 0 -1.561513813 1.0804311799 1.3813180838 0 1.1879631098 0.4372816354 0.0467777812 0 2.5118413559 0.0012714487 -0.0401828162 0 3.3911283148 2.1995862189 -0.6723567126 0 0.4693896569 -1.7454370983 0.7998378062 0 2.7786213004 -1.3423489907 0.2846045335 0 1.7765111692 -2.2081839143 0.6954568877 0 3.2993962293 2.9350128189 0.6560175188 0 4.6017673501 2.6048354666 -1.4921049603 0 -5.497322826 0.7633205906 1.4384851503 0 -6.570603505 0.0092031339 0.2476974953 0 -5.3315176713 -0.9638993003 1.0629208092 0 -4.4548293174 -1.6988722127 -1.235702433 0 -3.9882688202 -0.4807107051 -2.4377589031 0 -5.6931388044 -0.697826317 -2.0109112328 0 -5.903208676 1.7599626876 -1.4783839836 0 -4.1944261232 2.0185580894 -1.878173883 0 -4.8256033867 2.5238414671 -0.2977904051 0 0.9190780193 1.4524949437 -0.2060146949 0 2.4852195221 2.3480461702 -1.2662807532 0 2.014904789 -3.2324589082 0.9479328549 0 2.450917048 2.5966659509 1.2536705426 0 4.2163016159 2.7836380239 1.2320872365 0 3.177845732 4.0049350798 0.4695355232 0 5.5224972023 2.4218698097 -0.9314330177 0 4.5437502096 3.6706278639 -1.7249180188 0 4.6402572309 2.045824137 -2.4296444477