Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization imibenconazole_cis CONF39 water EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2771,-.9113,-2.5332;4.8312,2.8986,1.1674;-3.6529,3.616,-.0013;1.5241,-3.0103,.0034;-1.9688,-1.8884,1.3551;.0047,-.969,-.6365;-2.7006,-2.5268,.4396;-3.9418,-1.0018,1.5218;-.5636,-2.1509,1.4903;2.5586,-2.1303,-1.2081;.2041,-1.8811,.2121;3.14,-.8725,-.6391;2.73,.3759,-1.0934;4.0937,-.9354,.3738;-.8851,.0762,-.4439;3.246,1.5411,-.5441;4.6222,.217,.9311;-2.7166,-.9769,1.9812;-1.9801,.2472,-1.2915;-.6446,1.057,.5182;4.1855,1.4497,.4684;-2.8397,1.3235,-1.155;-1.4851,2.1466,.6616;-2.5841,2.2652,-.1728;-3.8683,-1.9571,.5738;-.4178,-3.1862,1.8027;-.1653,-1.5271,2.2915;1.9747,-1.9434,-2.1072;3.3381,-2.8499,-1.463;1.9963,.4484,-1.8841;4.4307,-1.8971,.741;2.9126,2.5046,-.9044;5.3633,.152,1.7159;-2.3347,-.3429,2.7653;.2238,.9663,1.1582;-3.6938,1.4225,-1.8102;-1.2789,2.8908,1.418;-4.7112,-2.2485,-.0326; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564704/Gau-6439.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564704/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/ #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.724 1.7335 1.731 1.82 1.7496 1.3346 1.4359 1.3349 1.2617 1.3861 1.3061 1.3087 1.3478 1.5153 1.0911 1.0908 1.4979 1.0882 1.0911 1.3903 1.3927 1.3877 1.0811 1.3849 1.0832 1.3952 1.3948 1.3842 1.0813 1.3872 1.0813 1.0783 1.3842 1.3836 1.0826 1.3844 1.081 1.385 1.081 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.3103 120.913 109.9478 128.9686 123.5829 102.1858 102.0837 112.5718 109.343 108.7832 110.0406 109.4345 106.4751 111.9495 109.1534 104.046 112.1999 111.4217 107.6725 120.3732 111.5893 128.0249 121.0242 120.2769 118.693 120.9991 119.9544 119.0464 121.0964 119.9802 118.923 120.7857 121.0247 117.9154 119.1026 120.1105 120.7866 119.0141 120.2412 120.7446 110.2923 122.9633 126.7311 119.3653 119.1145 121.5194 121.3681 119.1581 119.4709 119.5077 119.4023 121.0897 118.9576 120.1394 120.9028 119.1458 119.9235 120.9307 119.1456 119.8072 121.0451 115.4759 121.5411 122.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 66.1528 -58.6821 -173.4008 17.5477 -161.2603 -175.9333 -0.2739 58.5923 -64.0393 -179.943 -116.1574 121.211 5.3073 0.9894 179.7434 176.1985 -5.0474 -170.0292 8.5637 -118.1899 67.9501 -0.5252 -179.9039 -1.198 -179.8936 1.0954 -179.5358 -145.0617 36.2438 -22.8231 158.4825 93.845 -84.8494 -111.5053 67.6001 11.6236 -169.271 132.4421 -48.4525 178.4758 -1.3471 -0.6435 179.5336 -178.6594 1.0862 0.4666 -179.7878 0.1778 -179.6396 -179.9977 0.1849 0.1715 -179.9005 -179.5767 0.3512 3.6387 -176.6815 177.6849 -2.6353 176.0219 -3.359 1.9906 -177.3903 -179.6996 0.4831 0.1165 -179.7008 179.5274 -0.6551 -0.4002 179.4173 -178.8083 1.0269 1.511 -178.6538 -0.2459 179.7427 179.1331 -0.8783 179.7966 0.3274 -0.0373 -179.5065 179.5856 -0.9487 -0.403 179.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2781.9868933646 38 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= 660 RedAO= T EigKep= 1.09D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.14D-07 NBFU= 657 Berny optimization. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00331 0.00569 0.01196 0.01468 0.01654 0.01959 0.02057 0.02181 0.02212 0.02234 0.02235 0.02247 0.02254 0.02265 0.02267 0.02273 0.02282 0.02287 0.02293 0.02296 0.02297 0.02310 0.02370 0.02477 0.02664 0.02665 0.03162 0.05016 0.05273 0.05919 0.06536 0.06797 0.07313 0.10144 0.10583 0.11621 0.13497 0.14195 0.15918 0.15941 0.15988 0.16000 0.16002 0.16006 0.16013 0.16022 0.16047 0.19271 0.21618 0.21995 0.22131 0.22924 0.23132 0.23403 0.23739 0.23945 0.24312 0.24619 0.24714 0.24815 0.24999 0.25014 0.25411 0.25686 0.27061 0.27473 0.29095 0.29626 0.30881 0.32236 0.32337 0.32946 0.34717 0.34769 0.34825 0.35119 0.35612 0.35705 0.35766 0.35838 0.35851 0.35869 0.35876 0.36208 0.36211 0.38609 0.40887 0.43161 0.43234 0.43287 0.43703 0.46832 0.47321 0.47470 0.47527 0.48041 0.48247 0.48271 0.48473 0.49081 0.50766 0.54232 0.56189 0.61836 0.63521 0.65041 0.88037 -2.11190571e-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 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 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 3.32241 3.34247 3.33465 3.50046 3.34717 2.57302 2.74500 2.54190 2.40284 2.64440 2.49422 2.50457 2.57759 2.88688 2.06121 2.06216 2.84425 2.05654 2.06344 2.64059 2.64460 2.63391 2.04568 2.63034 2.04940 2.64947 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62735 2.62355 2.04711 2.62587 2.04378 2.62824 2.04501 2.03833 1.77307 2.11350 1.91444 2.25395 2.14457 1.78943 1.79330 1.97009 1.89642 1.88631 1.92642 1.90276 1.87931 1.96977 1.89328 1.79525 1.95228 1.94909 1.89646 2.09999 1.95858 2.22414 2.10244 2.10743 2.07308 2.11285 2.08956 2.08067 2.11246 2.09187 2.07880 2.12378 2.09934 2.05530 2.07247 2.10455 2.10612 2.07243 2.10587 2.10487 1.92319 2.14310 2.21689 2.08995 2.06800 2.12506 2.11981 2.06847 2.09489 2.08043 2.07985 2.12290 2.06904 2.10037 2.11377 2.07495 2.10090 2.10733 2.07605 2.08583 2.12129 2.00432 2.12567 2.15318 1.05350 -1.11999 -3.12676 0.36154 -2.74944 -3.09546 -0.00389 1.11338 -1.02944 -3.06402 -1.96747 2.17289 0.13832 0.01099 -3.13186 3.09735 -0.04550 -2.90025 0.20566 -2.11527 1.13350 -0.00439 -3.14079 -0.01264 3.13028 0.01076 -3.13611 -2.45148 0.72339 -0.32548 2.84938 1.73534 -1.37298 -1.97262 1.14558 0.16825 -2.99674 2.29808 -0.86691 3.10485 -0.02046 -0.01380 -3.13910 -3.10473 0.02535 0.01385 -3.13926 -0.00005 -3.13027 3.12533 -0.00488 -0.00005 3.13793 -3.13021 0.00777 0.07856 -3.08350 3.11557 -0.04649 3.07791 -0.06866 0.03937 -3.10720 -3.12654 0.01446 0.00366 -3.13852 3.12659 -0.01441 -0.01139 3.13079 -3.13997 0.00623 0.02185 -3.11514 -0.00804 3.13089 3.13860 -0.00565 -3.13522 0.01144 0.00172 -3.13479 3.12849 -0.01820 -0.01043 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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3.33465 3.50044 3.34718 2.57302 2.74500 2.54190 2.40285 2.64440 2.49422 2.50457 2.57760 2.88688 2.06121 2.06216 2.84425 2.05655 2.06344 2.64059 2.64460 2.63391 2.04569 2.63034 2.04940 2.64948 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62736 2.62355 2.04711 2.62587 2.04378 2.62824 2.04501 2.03833 1.77308 2.11350 1.91444 2.25394 2.14459 1.78943 1.79330 1.97010 1.89642 1.88631 1.92641 1.90277 1.87930 1.96978 1.89328 1.79526 1.95227 1.94909 1.89645 2.09999 1.95857 2.22415 2.10244 2.10743 2.07308 2.11285 2.08956 2.08066 2.11246 2.09187 2.07880 2.12377 2.09935 2.05529 2.07247 2.10455 2.10611 2.07244 2.10587 2.10487 1.92319 2.14310 2.21690 2.08996 2.06800 2.12506 2.11981 2.06848 2.09489 2.08044 2.07985 2.12290 2.06904 2.10037 2.11377 2.07495 2.10090 2.10733 2.07606 2.08584 2.12128 2.00432 2.12567 2.15318 1.05368 -1.11980 -3.12657 0.36155 -2.74951 -3.09543 -0.00391 1.11331 -1.02951 -3.06408 -1.96748 2.17289 0.13832 0.01109 -3.13187 3.09738 -0.04557 -2.90030 0.20569 -2.11536 1.13344 -0.00445 -3.14075 -0.01276 3.13027 0.01088 -3.13610 -2.45153 0.72325 -0.32553 2.84925 1.73528 -1.37312 -1.97255 1.14565 0.16831 -2.99668 2.29813 -0.86686 3.10485 -0.02046 -0.01380 -3.13911 -3.10474 0.02536 0.01384 -3.13925 -0.00005 -3.13027 3.12534 -0.00488 -0.00004 3.13794 -3.13022 0.00777 0.07856 -3.08349 3.11555 -0.04650 3.07790 -0.06867 0.03938 -3.10718 -3.12655 0.01446 0.00365 -3.13852 3.12660 -0.01442 -0.01139 3.13078 -3.13995 0.00625 0.02185 -3.11514 -0.00805 3.13088 3.13859 -0.00567 -3.13522 0.01145 0.00173 -3.13479 3.12849 -0.01821 -0.01043 3.12606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001220 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.654782e-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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7581 1.7688 1.7646 1.8524 1.7712 1.3616 1.4526 1.3451 1.2715 1.3994 1.3199 1.3254 1.364 1.5277 1.0907 1.0913 1.5051 1.0883 1.0919 1.3973 1.3995 1.3938 1.0825 1.3919 1.0845 1.402 1.4033 1.3894 1.0825 1.3921 1.0826 1.078 1.3903 1.3883 1.0833 1.3895 1.0815 1.3908 1.0822 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5896 121.0945 109.6894 129.1416 122.8745 102.5269 102.7487 112.878 108.6567 108.0776 110.3758 109.0202 107.6764 112.8596 108.4771 102.8602 111.8574 111.6744 108.6592 120.3208 112.2185 127.4337 120.4608 120.747 118.779 121.0572 119.7229 119.2134 121.0351 119.8553 119.1063 121.6836 120.2833 117.7597 118.7436 120.5817 120.6715 118.7418 120.6575 120.6004 110.1907 122.7905 127.0187 119.7453 118.4878 121.7568 121.4559 118.5149 120.0286 119.2 119.1665 121.6335 118.5472 120.3423 121.11 118.886 120.3726 120.7413 118.9491 119.5095 121.5408 114.8391 121.792 123.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 60.3611 -64.1706 -179.1499 20.7148 -157.5316 -177.3569 -0.223 63.7922 -58.9823 -175.5551 -112.7277 124.4977 7.9249 0.6297 -179.4424 177.465 -2.6071 -166.1719 11.7835 -121.1962 64.9448 -0.2516 -179.954 -0.724 179.352 0.6167 -179.6861 -140.4593 41.4471 -18.6488 163.2576 99.4276 -78.666 -113.0225 65.6367 9.6399 -171.7008 131.6703 -49.6705 177.8947 -1.1721 -0.7906 -179.8574 -177.888 1.4522 0.7934 -179.8663 -0.003 -179.3511 179.0684 -0.2797 -0.0029 179.7903 -179.348 0.4452 4.5013 -176.6716 178.5092 -2.6637 176.3512 -3.9341 2.2557 -178.0296 -179.1377 0.8287 0.2097 -179.8238 179.1407 -0.8258 -0.6527 179.3809 -179.907 0.3569 1.2517 -178.4844 -0.4609 179.3866 179.8287 -0.3239 -179.6351 0.6556 0.0988 -179.6104 179.2494 -1.043 -0.5974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529490733 PCM SMD-Coulomb. 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5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 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0.2088026 0.1270998 0.0950585 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= 676 675 675 676 676 MxSgAt= 38 MxSgA2= 38. 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 -2.11311541e+00 -9.98084517e-01 -1.10038383e+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 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003660377 -0.009215469 -0.012310101 0.005592146 0.012805188 0.006189416 -0.009439477 0.011677707 0.001701443 0.002371569 -0.012072272 0.003128363 0.009206771 0.002184693 0.007930993 0.002333921 0.002598962 -0.007824627 0.000393927 -0.013988136 -0.011829344 -0.013406779 0.007346786 0.002034962 0.006625419 -0.002445697 0.005949771 0.003936556 0.000202612 -0.006911108 0.000592429 -0.003277450 0.005406600 0.000617691 -0.001301852 -0.002156699 -0.002895768 0.001021057 -0.004004619 0.002333360 -0.003623080 0.002047477 0.000128043 0.002293376 0.000617374 -0.002202289 0.004037011 -0.002675462 0.003365858 -0.001252021 0.003720176 0.007460161 0.008295825 0.013691881 0.000287817 0.005439483 0.004077048 0.004131977 0.002351009 0.003825862 -0.002853923 -0.006462984 -0.002928892 -0.004366223 0.001035665 -0.003490912 0.002713028 0.002336420 0.003867618 0.004552720 -0.005862690 -0.001058805 -0.016637946 -0.004311156 -0.009213945 -0.000789967 -0.001144152 -0.000445721 -0.000291967 0.001749943 -0.000207688 -0.000920261 0.000498820 0.000160815 0.000595292 -0.000826216 0.000706479 -0.000901676 -0.000343435 -0.000426833 0.000141263 -0.001039156 0.000115155 0.000029383 0.001246218 0.000089915 0.000819746 0.000565709 0.000826069 0.000940967 0.000045190 -0.000652233 0.000363617 -0.001456501 0.000188032 -0.000491819 0.000078653 -0.000259213 -0.000362161 0.000948821 0.000550186 -0.000313031 -0.000136880 -0.000429433 0.016637946 0.005083993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79960682997 -2653.79961093194 -0.000004101969 -2653.79961092865 0.000000003296 -2653.79961096864 -0.000000039994 -2653.79961096994 -0.000000001297 -2653.79961097081 -0.000000000871 -2653.79961097038 0.000000000432 -2653.79961097060 -0.000000000220 -2653.79961097072 -0.000000000127 -2653.79961097 9 2.646221553729e+03 -1.178859707074e+04 3.724655716283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT211953.300S 2021-07-22T12:49:35.000 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.059843 0.357865 0.380978 -0.066606 0.376927 0.467981 -0.291188 -0.172054 -0.614053 -0.931396 0.254593 1.055369 0.038556 -0.918076 -0.609717 -0.786289 -0.878344 -0.141588 -0.137669 -0.144385 0.898070 -0.470523 -0.634424 0.450025 -0.185861 0.232990 0.260894 0.247249 0.254445 0.171877 0.168866 0.178766 0.182485 0.203517 0.183568 0.195388 0.183903 0.178021 -0.00000 -101.56141 -101.56140 -101.55843 -88.86970 -14.41191 -14.34887 -14.32897 -14.31756 -10.27165 -10.24825 -10.24603 -10.24557 -10.24109 -10.23928 -10.23439 -10.22711 -10.21122 -10.19984 -10.19493 -10.19325 -10.19086 -10.18802 -10.18695 -10.18489 -10.18368 -9.47614 -9.47597 -9.47307 -7.95609 -7.24071 -7.24047 -7.23744 -7.23103 -7.23085 -7.23057 -7.23054 -7.22804 -7.22767 -5.91975 -5.91561 -5.91072 -1.09358 -0.97202 -0.91855 -0.90696 -0.89751 -0.87839 -0.85604 -0.85246 -0.83511 -0.81010 -0.77321 -0.76265 -0.75809 -0.73761 -0.73122 -0.67420 -0.64057 -0.63629 -0.62638 -0.61939 -0.61363 -0.59154 -0.56877 -0.55629 -0.52342 -0.51827 -0.50714 -0.49666 -0.49165 -0.48560 -0.46728 -0.46220 -0.45553 -0.44870 -0.44528 -0.44104 -0.43541 -0.42934 -0.42608 -0.41974 -0.41192 -0.40327 -0.39588 -0.39102 -0.38262 -0.37294 -0.36357 -0.35795 -0.34750 -0.34176 -0.33434 -0.33212 -0.32841 -0.32255 -0.32187 -0.30820 -0.30123 -0.29927 -0.28208 -0.27245 -0.26590 -0.25955 -0.24735 -0.23027 -0.05167 -0.03729 -0.03269 -0.02438 -0.01868 -0.01116 -0.00860 0.00016 0.00485 0.00922 0.01357 0.01518 0.01693 0.02541 0.02890 0.03019 0.03462 0.03616 0.04110 0.04507 0.04964 0.05149 0.05323 0.05803 0.06311 0.06432 0.06825 0.07134 0.07436 0.07575 0.08087 0.08393 0.08486 0.09000 0.09273 0.09485 0.09859 0.10456 0.10733 0.10877 0.11211 0.11352 0.11754 0.11905 0.12203 0.12617 0.12789 0.13029 0.13310 0.13493 0.13783 0.14048 0.14397 0.14737 0.15071 0.15490 0.15798 0.15893 0.16363 0.16671 0.16839 0.17250 0.17328 0.17638 0.17939 0.18157 0.18416 0.18635 0.18805 0.19026 0.19367 0.19647 0.19843 0.20124 0.20236 0.20514 0.20734 0.20962 0.21082 0.21651 0.21740 0.21934 0.22409 0.22592 0.22723 0.22947 0.23034 0.23348 0.23551 0.23692 0.24114 0.24420 0.24841 0.25110 0.25587 0.25847 0.25927 0.26145 0.26395 0.26654 0.26933 0.27189 0.27477 0.27808 0.27929 0.28269 0.28443 0.28831 0.29167 0.29434 0.29816 0.30071 0.30444 0.30629 0.30715 0.31046 0.31228 0.31824 0.32006 0.32454 0.32529 0.32917 0.33268 0.33830 0.34453 0.34667 0.34697 0.35330 0.35984 0.36075 0.36520 0.37253 0.37521 0.37686 0.38510 0.39456 0.40134 0.41444 0.41766 0.42157 0.43281 0.43720 0.43949 0.44328 0.45081 0.45731 0.46163 0.46333 0.47475 0.48023 0.48795 0.48947 0.49754 0.50234 0.51141 0.51957 0.52430 0.53005 0.53903 0.54448 0.55122 0.56020 0.56692 0.57032 0.58041 0.58245 0.58700 0.59075 0.59568 0.59840 0.60409 0.61033 0.62191 0.62476 0.63096 0.64054 0.64195 0.64540 0.64691 0.65146 0.66407 0.66685 0.67042 0.67619 0.67926 0.68647 0.68756 0.69100 0.69644 0.70088 0.70595 0.71107 0.71672 0.71987 0.72763 0.73311 0.73472 0.73742 0.74232 0.74319 0.74756 0.75213 0.76198 0.76656 0.76932 0.78733 0.79183 0.79530 0.80494 0.80947 0.81367 0.82178 0.82783 0.83588 0.83763 0.84687 0.84971 0.85029 0.85539 0.85679 0.86480 0.86560 0.86838 0.87482 0.87658 0.87905 0.88046 0.88479 0.88959 0.89393 0.90135 0.90428 0.91208 0.91785 0.92693 0.93250 0.93402 0.94247 0.94462 0.94704 0.95583 0.96030 0.96168 0.96618 0.96949 0.97419 0.98410 0.99361 0.99754 1.00130 1.00260 1.01131 1.01457 1.01755 1.02674 1.03496 1.04018 1.04290 1.05348 1.06266 1.07657 1.08026 1.09524 1.10076 1.10466 1.11173 1.12343 1.12576 1.14068 1.14955 1.15643 1.16290 1.17259 1.18120 1.19255 1.20190 1.20424 1.22206 1.22633 1.23773 1.24799 1.25546 1.25879 1.27287 1.29348 1.29518 1.29826 1.31688 1.33624 1.34198 1.35127 1.36190 1.37314 1.39009 1.40245 1.43047 1.44679 1.45618 1.47040 1.48480 1.49771 1.50113 1.51799 1.52562 1.52994 1.54240 1.55095 1.56651 1.57544 1.58156 1.58264 1.58583 1.60036 1.62115 1.62537 1.63079 1.63637 1.64281 1.64546 1.66394 1.66838 1.68811 1.69231 1.69484 1.70226 1.70336 1.71152 1.72962 1.73405 1.74363 1.75446 1.76194 1.76678 1.78271 1.79143 1.79511 1.80055 1.81302 1.81592 1.82143 1.83827 1.84580 1.86558 1.87202 1.87359 1.89563 1.90228 1.91637 1.92032 1.92715 1.93380 1.93702 1.94616 1.96229 1.96317 1.97429 1.97629 1.98147 1.99135 2.00031 2.01444 2.02310 2.03880 2.04545 2.05157 2.05923 2.07669 2.08310 2.09137 2.10799 2.12116 2.12739 2.16317 2.16526 2.17589 2.18867 2.20499 2.21715 2.22783 2.24563 2.26418 2.27490 2.28985 2.29269 2.30298 2.30555 2.31919 2.33060 2.33350 2.34853 2.35717 2.36876 2.39248 2.40521 2.41399 2.43029 2.43432 2.44745 2.46251 2.47824 2.48335 2.49303 2.50636 2.53749 2.54633 2.55141 2.56008 2.56319 2.57930 2.57993 2.59319 2.61134 2.62125 2.62878 2.63664 2.64611 2.65684 2.67848 2.68353 2.68899 2.71165 2.73516 2.73721 2.74449 2.75984 2.76687 2.76787 2.77559 2.78755 2.79129 2.79802 2.80350 2.81535 2.82821 2.83350 2.84116 2.84905 2.85412 2.86734 2.87716 2.88512 2.89225 2.90519 2.91284 2.92654 2.93294 2.93925 2.94767 2.95458 2.96485 2.96988 2.99232 3.00244 3.01998 3.05424 3.08639 3.08924 3.10589 3.12049 3.14315 3.15533 3.17321 3.17504 3.19318 3.21032 3.21686 3.25184 3.28512 3.29749 3.32833 3.36676 3.37952 3.42563 3.45455 3.52432 3.53025 3.54776 3.58570 3.58981 3.60800 3.67158 3.67451 3.70693 3.73027 3.78932 3.79113 3.80887 3.81638 3.83157 3.88836 3.94087 3.96020 3.97716 3.99545 4.08325 4.09969 4.11747 4.14775 4.15617 4.15625 4.18893 4.28480 4.46074 4.47175 4.64767 4.81095 4.83151 4.83710 5.06137 5.11528 5.43329 7.99576 9.77891 9.78031 9.83518 17.36095 17.52401 17.54850 23.56087 23.56839 23.84159 23.86829 23.89010 23.89962 23.93307 23.94616 23.95881 23.97137 23.97651 24.02045 24.04864 24.07280 24.09641 24.15677 24.17454 25.86547 25.87819 26.01552 26.10858 26.14935 26.28648 26.65391 26.66439 26.82910 35.49624 35.53532 35.67345 35.68784 189.17838 215.77156 215.77363 215.83912 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.069555 0.371736 0.355569 -0.078421 0.419679 0.441903 -0.312253 -0.187683 -0.653674 -0.910924 0.341653 1.052152 -0.019561 -0.974442 -0.760628 -0.631541 -0.894218 -0.188173 -0.048400 -0.109115 0.812668 -0.446499 -0.769006 0.564583 -0.120257 0.232013 0.264023 0.244268 0.249325 0.170465 0.171687 0.179342 0.184785 0.213095 0.192175 0.200822 0.188492 0.184804 -0.00000 -2.21976853e+00 -1.01887114e+00 -1.10120426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6421 -2.5897 -2.7990 6.8099 -196.7452 -183.1227 -165.2651 12.5837 3.9671 3.6040 -15.0342 -1.4117 16.4459 12.5837 3.9671 3.6040 -25.3604 -12.2551 -18.6336 -36.2225 -76.1463 38.2972 -18.5199 -4.0412 0.8685 3.7815 -9279.1672 -4995.3725 -1514.8603 164.6365 372.6772 56.7584 -38.2677 33.2074 -9.1695 -2311.7896 -1782.8611 -1007.7157 25.4747 -19.9080 19.1464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2653.799611 4.656E-9 2.916E-6 -9.3496645,-2.7798526,12.1295172,-10.2004195,1.7345324,-3.6035336 C01 [X(C17H13Cl3N4S1)] 2.2641705 -0.8420851 1.158683 -0.000000859 0.000003958 0.000001772 0.000000645 -0.000003657 -0.000000987 0.000002209 -0.000000324 0.000003604 -0.000002971 0.000003110 -0.000003328 -0.000001024 -0.000004791 0.000005414 -0.000006171 0.000003784 -0.000005952 -0.000000890 -0.000001205 0.000000359 -0.000002399 -0.000004986 0.000011365 0.000000594 0.000000687 -0.000002507 -0.000002938 -0.000000710 0.000000825 0.000005544 -0.000008013 0.000006063 0.000000672 0.000000816 -0.000002726 0.000000464 -0.000001244 0.000000120 -0.000000302 -0.000001405 -0.000000197 0.000003930 -0.000000038 0.000003772 0.000000117 -0.000001076 -0.000001554 -0.000000122 -0.000002382 -0.000001986 0.000001347 0.000007427 -0.000008110 -0.000001361 -0.000001426 -0.000002518 -0.000003080 0.000000679 -0.000000056 0.000001525 0.000002327 0.000001293 0.000000890 0.000002091 0.000003018 0.000003469 -0.000002360 0.000001852 -0.000003163 0.000003816 0.000001276 0.000002436 0.000005956 -0.000007094 0.000000516 0.000000363 -0.000001073 0.000000022 -0.000001485 0.000000333 -0.000001433 0.000001365 -0.000002064 -0.000000733 -0.000001448 -0.000003727 -0.000001031 0.000000731 -0.000001209 0.000000481 -0.000001141 -0.000002808 -0.000000025 0.000000475 0.000000315 0.000001310 -0.000001783 -0.000001567 0.000001435 -0.000000998 0.000001605 0.000001232 0.000000090 0.000000367 -0.000000421 0.000001645 0.000002417 0.000000968 0.000000063 0.000002128 -0.000000882 0.000001090 0.000001567 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3722,-.7437,-2.5465;4.5092,3.0565,1.1333;-3.3222,3.8467,.1807;1.5018,-3.1016,-.0264;-2.0162,-1.9599,1.3203;.0035,-1.0164,-.6859;-2.7493,-2.7705,.5083;-4.0509,-1.1543,1.4076;-.5848,-2.1512,1.4769;2.6219,-2.2045,-1.1978;.1895,-1.9299,.1788;3.1255,-.8997,-.6417;2.7304,.3131,-1.2122;3.9739,-.8761,.471;-.8161,.0939,-.4537;3.1543,1.5298,-.6806;4.4082,.3284,1.0169;-2.8065,-1.0023,1.8377;-1.9215,.3764,-1.2684;-.4743,1.0318,.5326;3.9827,1.5191,.4348;-2.6965,1.5154,-1.0812;-1.2286,2.18,.7328;-2.3403,2.4025,-.0727;-3.9568,-2.2441,.5928;-.407,-3.1575,1.8583;-.2289,-1.4444,2.2283;2.0961,-2.0671,-2.1407;3.4342,-2.9177,-1.3516;2.0725,.3127,-2.0719;4.2931,-1.8072,.9264;2.8351,2.465,-1.1224;5.0618,.3395,1.8799;-2.439,-.2393,2.5047;.3969,.8414,1.1475;-3.559,1.6985,-1.7075;-.9547,2.8868,1.5052;-4.7961,-2.6582,.0566; Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization imibenconazole_cis CONF39 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3722,-.7437,-2.5465;4.5092,3.0565,1.1333;-3.3222,3.8467,.1807;1.5018,-3.1016,-.0264;-2.0162,-1.9599,1.3203;.0035,-1.0164,-.6859;-2.7493,-2.7705,.5083;-4.0509,-1.1543,1.4076;-.5848,-2.1512,1.4769;2.6219,-2.2045,-1.1978;.1895,-1.9299,.1788;3.1255,-.8997,-.6417;2.7304,.3131,-1.2122;3.9739,-.8761,.471;-.8161,.0939,-.4537;3.1543,1.5298,-.6806;4.4082,.3284,1.0169;-2.8065,-1.0023,1.8377;-1.9215,.3764,-1.2684;-.4743,1.0318,.5326;3.9827,1.5191,.4348;-2.6965,1.5154,-1.0812;-1.2286,2.18,.7328;-2.3403,2.4025,-.0727;-3.9568,-2.2441,.5928;-.407,-3.1575,1.8583;-.2289,-1.4444,2.2283;2.0961,-2.0671,-2.1407;3.4342,-2.9177,-1.3516;2.0725,.3127,-2.0719;4.2931,-1.8072,.9264;2.8351,2.465,-1.1224;5.0618,.3395,1.8799;-2.439,-.2393,2.5047;.3969,.8414,1.1475;-3.559,1.6985,-1.7075;-.9547,2.8868,1.5052;-4.7961,-2.6582,.0566; Optimization imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7581 1.7688 1.7646 1.8524 1.7712 1.3616 1.4526 1.3451 1.2715 1.3994 1.3199 1.3254 1.364 1.5277 1.0907 1.0913 1.5051 1.0883 1.0919 1.3973 1.3995 1.3938 1.0825 1.3919 1.0845 1.402 1.4033 1.3894 1.0825 1.3921 1.0826 1.078 1.3903 1.3883 1.0833 1.3895 1.0815 1.3908 1.0822 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5896 121.0945 109.6894 129.1416 122.8745 102.5269 102.7487 112.878 108.6567 108.0776 110.3758 109.0202 107.6764 112.8596 108.4771 102.8602 111.8574 111.6744 108.6592 120.3208 112.2185 127.4337 120.4608 120.747 118.779 121.0572 119.7229 119.2134 121.0351 119.8553 119.1063 121.6836 120.2833 117.7597 118.7436 120.5817 120.6715 118.7418 120.6575 120.6004 110.1907 122.7905 127.0187 119.7453 118.4878 121.7568 121.4559 118.5149 120.0286 119.2 119.1665 121.6335 118.5472 120.3423 121.11 118.886 120.3726 120.7413 118.9491 119.5095 121.5408 114.8391 121.792 123.3682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 60.3611 -64.1706 -179.1499 20.7148 -157.5316 -177.3569 -0.223 63.7922 -58.9823 -175.5551 -112.7277 124.4977 7.9249 0.6297 -179.4424 177.465 -2.6071 -166.1719 11.7835 -121.1962 64.9448 -0.2516 -179.954 -0.724 179.352 0.6167 -179.6861 -140.4593 41.4471 -18.6488 163.2576 99.4276 -78.666 -113.0225 65.6367 9.6399 -171.7008 131.6703 -49.6705 177.8947 -1.1721 -0.7906 -179.8574 -177.888 1.4522 0.7934 -179.8663 -0.003 -179.3511 179.0684 -0.2797 -0.0029 179.7903 -179.348 0.4452 4.5013 -176.6716 178.5092 -2.6637 176.3512 -3.9341 2.2557 -178.0296 -179.1377 0.8287 0.2097 -179.8238 179.1407 -0.8258 -0.6527 179.3809 -179.907 0.3569 1.2517 -178.4844 -0.4609 179.3866 179.8287 -0.3239 -179.6351 0.6556 0.0988 -179.6104 179.2494 -1.043 -0.5974 179.1102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00325 0.00450 0.00672 0.00787 0.01411 0.01470 0.01642 0.01716 0.01718 0.01739 0.01826 0.02034 0.02204 0.02213 0.02402 0.02456 0.02542 0.02572 0.02576 0.02620 0.02686 0.02868 0.02887 0.02921 0.03074 0.03645 0.03691 0.04778 0.05011 0.05347 0.05818 0.07090 0.07275 0.09051 0.09103 0.09642 0.11189 0.11204 0.11291 0.11469 0.11825 0.11843 0.12018 0.12313 0.12461 0.12609 0.12989 0.14960 0.15077 0.15379 0.15567 0.16173 0.17132 0.17915 0.18222 0.18397 0.18903 0.19136 0.19309 0.20089 0.20473 0.21285 0.21608 0.21936 0.22723 0.24804 0.24868 0.24980 0.25228 0.25457 0.27231 0.29266 0.31633 0.31698 0.32717 0.33816 0.33948 0.34697 0.34738 0.35636 0.35765 0.36026 0.36138 0.36211 0.36215 0.36426 0.36686 0.37193 0.37342 0.37565 0.39972 0.40962 0.41817 0.41935 0.42421 0.44495 0.46156 0.46220 0.46308 0.46617 0.48244 0.48923 0.50379 0.50756 0.55045 0.62736 0.88478 Angle between quadratic step and forces= 69.40 degrees. 1 2 0.00021390 0.00000002 0.00000001 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 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 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 3.32241 3.34247 3.33465 3.50046 3.34717 2.57302 2.74500 2.54190 2.40284 2.64440 2.49422 2.50457 2.57759 2.88688 2.06121 2.06216 2.84425 2.05654 2.06344 2.64059 2.64460 2.63391 2.04568 2.63034 2.04940 2.64947 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62735 2.62355 2.04711 2.62587 2.04378 2.62824 2.04501 2.03833 1.77307 2.11350 1.91444 2.25395 2.14457 1.78943 1.79330 1.97009 1.89642 1.88631 1.92642 1.90276 1.87931 1.96977 1.89328 1.79525 1.95228 1.94909 1.89646 2.09999 1.95858 2.22414 2.10244 2.10743 2.07308 2.11285 2.08956 2.08067 2.11246 2.09187 2.07880 2.12378 2.09934 2.05530 2.07247 2.10455 2.10612 2.07243 2.10587 2.10487 1.92319 2.14310 2.21689 2.08995 2.06800 2.12506 2.11981 2.06847 2.09489 2.08043 2.07985 2.12290 2.06904 2.10037 2.11377 2.07495 2.10090 2.10733 2.07605 2.08583 2.12129 2.00432 2.12567 2.15318 1.05350 -1.11999 -3.12676 0.36154 -2.74944 -3.09546 -0.00389 1.11338 -1.02944 -3.06402 -1.96747 2.17289 0.13832 0.01099 -3.13186 3.09735 -0.04550 -2.90025 0.20566 -2.11527 1.13350 -0.00439 -3.14079 -0.01264 3.13028 0.01076 -3.13611 -2.45148 0.72339 -0.32548 2.84938 1.73534 -1.37298 -1.97262 1.14558 0.16825 -2.99674 2.29808 -0.86691 3.10485 -0.02046 -0.01380 -3.13910 -3.10473 0.02535 0.01385 -3.13926 -0.00005 -3.13027 3.12533 -0.00488 -0.00005 3.13793 -3.13021 0.00777 0.07856 -3.08350 3.11557 -0.04649 3.07791 -0.06866 0.03937 -3.10720 -3.12654 0.01446 0.00366 -3.13852 3.12659 -0.01441 -0.01139 3.13079 -3.13997 0.00623 0.02185 -3.11514 -0.00804 3.13089 3.13860 -0.00565 -3.13522 0.01144 0.00172 -3.13479 3.12849 -0.01820 -0.01043 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 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 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00010 0.00011 0.00012 0.00001 -0.00005 0.00009 -0.00002 -0.00021 -0.00020 -0.00019 -0.00008 -0.00007 -0.00006 0.00007 -0.00001 -0.00005 -0.00013 0.00000 0.00007 -0.00015 -0.00013 -0.00004 0.00003 -0.00009 -0.00000 0.00008 0.00001 -0.00013 -0.00019 -0.00012 -0.00018 -0.00014 -0.00020 0.00004 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 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 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00010 0.00011 0.00012 0.00001 -0.00005 0.00009 -0.00002 -0.00021 -0.00020 -0.00019 -0.00008 -0.00007 -0.00006 0.00007 -0.00001 -0.00005 -0.00013 0.00000 0.00007 -0.00015 -0.00013 -0.00004 0.00003 -0.00009 -0.00000 0.00008 0.00001 -0.00013 -0.00019 -0.00012 -0.00018 -0.00014 -0.00020 0.00004 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.32239 3.34245 3.33464 3.50044 3.34715 2.57302 2.74500 2.54190 2.40285 2.64439 2.49422 2.50457 2.57760 2.88687 2.06121 2.06216 2.84425 2.05655 2.06344 2.64059 2.64460 2.63391 2.04569 2.63034 2.04940 2.64948 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62736 2.62354 2.04711 2.62586 2.04378 2.62824 2.04501 2.03833 1.77308 2.11351 1.91444 2.25393 2.14458 1.78943 1.79330 1.97009 1.89643 1.88631 1.92641 1.90278 1.87929 1.96978 1.89328 1.79525 1.95227 1.94910 1.89645 2.09999 1.95858 2.22414 2.10243 2.10744 2.07308 2.11285 2.08956 2.08066 2.11246 2.09187 2.07880 2.12377 2.09936 2.05529 2.07247 2.10455 2.10611 2.07244 2.10587 2.10487 1.92319 2.14309 2.21690 2.08996 2.06799 2.12505 2.11981 2.06847 2.09489 2.08044 2.07985 2.12290 2.06905 2.10036 2.11377 2.07496 2.10090 2.10733 2.07606 2.08583 2.12128 2.00432 2.12567 2.15318 1.05360 -1.11988 -3.12664 0.36155 -2.74949 -3.09537 -0.00391 1.11317 -1.02964 -3.06420 -1.96755 2.17282 0.13826 0.01106 -3.13187 3.09730 -0.04563 -2.90025 0.20573 -2.11543 1.13337 -0.00443 -3.14076 -0.01272 3.13028 0.01085 -3.13610 -2.45160 0.72320 -0.32561 2.84920 1.73520 -1.37318 -1.97258 1.14561 0.16828 -2.99672 2.29810 -0.86690 3.10484 -0.02047 -0.01380 -3.13911 -3.10473 0.02537 0.01384 -3.13924 -0.00005 -3.13027 3.12534 -0.00487 -0.00004 3.13794 -3.13023 0.00776 0.07853 -3.08350 3.11552 -0.04651 3.07790 -0.06866 0.03938 -3.10717 -3.12655 0.01447 0.00366 -3.13852 3.12659 -0.01442 -0.01140 3.13078 -3.13993 0.00626 0.02186 -3.11514 -0.00804 3.13088 3.13859 -0.00567 -3.13522 0.01145 0.00173 -3.13478 3.12848 -0.01821 -0.01043 3.12606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001127 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.124477e-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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7581 1.7688 1.7646 1.8524 1.7712 1.3616 1.4526 1.3451 1.2715 1.3994 1.3199 1.3254 1.364 1.5277 1.0907 1.0913 1.5051 1.0883 1.0919 1.3973 1.3995 1.3938 1.0825 1.3919 1.0845 1.402 1.4033 1.3894 1.0825 1.3921 1.0826 1.078 1.3903 1.3883 1.0833 1.3895 1.0815 1.3908 1.0822 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5896 121.0945 109.6894 129.1416 122.8745 102.5269 102.7487 112.878 108.6567 108.0776 110.3758 109.0202 107.6764 112.8596 108.4771 102.8602 111.8574 111.6744 108.6592 120.3208 112.2185 127.4337 120.4608 120.747 118.779 121.0572 119.7229 119.2134 121.0351 119.8553 119.1063 121.6836 120.2833 117.7597 118.7436 120.5817 120.6715 118.7418 120.6575 120.6004 110.1907 122.7905 127.0187 119.7453 118.4878 121.7568 121.4559 118.5149 120.0286 119.2 119.1665 121.6335 118.5472 120.3423 121.11 118.886 120.3726 120.7413 118.9491 119.5095 121.5408 114.8391 121.792 123.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 60.3611 -64.1706 -179.1499 20.7148 -157.5316 -177.3569 -0.223 63.7922 -58.9823 -175.5551 -112.7277 124.4977 7.9249 0.6297 -179.4424 177.465 -2.6071 -166.1719 11.7835 -121.1962 64.9448 -0.2516 -179.954 -0.724 179.352 0.6167 -179.6861 -140.4593 41.4471 -18.6488 163.2576 99.4276 -78.666 -113.0225 65.6367 9.6399 -171.7008 131.6703 -49.6705 177.8947 -1.1721 -0.7906 -179.8574 -177.888 1.4522 0.7934 -179.8663 -0.003 -179.3511 179.0684 -0.2797 -0.0029 179.7903 -179.348 0.4452 4.5013 -176.6716 178.5092 -2.6637 176.3512 -3.9341 2.2557 -178.0296 -179.1377 0.8287 0.2097 -179.8238 179.1407 -0.8258 -0.6527 179.3809 -179.907 0.3569 1.2517 -178.4844 -0.4609 179.3866 179.8287 -0.3239 -179.6351 0.6556 0.0988 -179.6104 179.2494 -1.043 -0.5974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 0.000000 2.739117 6.297169 4.557056 3.970649 2.967428 1.399356 3.587124 3.935293 2.970059 4.201842 2.346618 4.069169 3.633256 4.973876 0.000000 6.260389 2.730686 6.932182 4.960623 6.551034 4.050980 7.399904 7.967403 5.673253 3.807344 4.636573 2.429975 1.393804 2.790382 4.228133 0.000000 7.734372 2.732439 8.534438 4.615174 6.826532 4.910116 7.816123 8.596908 5.593779 3.809386 4.857948 2.429917 2.790044 1.391916 5.432344 2.428364 0.000000 4.413249 8.395819 5.150125 5.142386 1.345115 3.776925 2.213000 1.325363 2.527078 6.334590 3.548031 6.430103 6.456731 6.917891 3.227080 6.948693 7.382146 0.000000 1.758142 7.369259 4.013054 5.035717 3.488418 2.446397 3.707399 3.746786 3.963928 5.225757 3.445238 5.243431 4.652677 6.272996 1.402040 5.238332 6.729822 3.511720 0.000000 4.029243 5.412598 4.019706 4.615422 3.456606 2.430613 4.430951 4.282076 3.321957 4.801460 3.055658 4.250644 3.718993 4.840476 1.403282 3.858335 4.956626 3.358525 2.401596 0.000000 7.375154 1.768758 7.670958 5.264809 6.991077 4.849615 7.982889 8.522437 5.951473 4.287516 5.133197 2.782898 2.394898 2.395559 5.084173 1.389371 1.392054 7.376917 6.250344 4.484649 0.000000 2.712180 7.694261 2.723684 6.328925 4.278760 3.722389 4.571425 3.892998 4.944416 6.491273 4.667585 6.318353 5.560028 7.254168 2.439395 5.864552 7.502518 3.856246 1.390335 2.788599 6.849090 0.000000 4.539784 5.818153 2.732395 5.993880 4.254949 3.707766 5.183685 4.420210 4.441592 6.146294 4.382792 5.507397 4.789739 6.039346 2.435149 4.650801 5.939869 3.719895 2.781769 1.388322 5.261430 2.426330 0.000000 4.002410 6.985592 1.764622 6.712620 4.590887 4.190252 5.221558 4.215200 5.120503 6.863944 5.023206 6.411184 5.601436 7.135410 2.792560 5.596621 7.143632 3.931851 2.389635 2.393171 6.404555 1.389549 1.390803 0.000000 3.823248 10.003049 6.137558 5.560136 2.091793 4.338901 1.319885 1.364004 3.487124 6.818067 4.178679 7.313621 7.383421 8.048655 4.052798 8.150501 8.761820 2.101181 3.804381 4.781426 8.787579 4.303968 5.199539 4.964529 0.000000 5.393612 7.956669 7.769924 2.683112 2.076885 3.350573 2.731150 4.182632 1.090746 4.407047 2.164217 4.881169 5.596110 5.130409 4.010535 6.410886 6.003767 3.225420 4.955729 4.394561 6.570144 5.976533 5.516433 6.195207 3.877734 0.000000 5.280410 6.626234 6.461901 3.290214 2.069930 2.954615 3.327076 3.919829 1.091250 4.521365 2.147372 4.448050 4.866534 4.590667 3.147044 5.362200 5.110074 2.644221 4.290356 3.011111 5.453142 5.079535 4.046216 4.954887 4.148596 1.761643 0.000000 4.677763 6.541613 8.349785 2.427625 5.375988 2.756668 5.566850 7.156054 4.503500 1.088276 3.005632 2.160865 2.632396 3.430093 3.999511 4.023557 4.588500 6.402887 4.782532 4.832813 4.801378 6.076665 6.111285 6.628380 6.643809 4.842162 4.988098 0.000000 6.314190 6.559041 9.682694 2.350302 6.145257 3.978484 6.458898 8.170090 4.974023 1.091926 3.721064 2.161397 3.309545 2.789485 5.285919 4.506533 4.134660 7.265508 6.288294 5.867315 4.814318 7.570485 7.216180 7.955256 7.672112 5.011578 5.329612 1.771164 0.000000 4.593106 4.872276 6.831258 4.020845 5.778433 2.822827 6.278052 7.194135 5.072188 2.720733 3.693342 2.150443 1.082530 3.390474 3.318197 2.141816 3.872539 6.389018 4.074570 3.713078 3.374594 5.017154 4.717030 5.276107 7.070382 5.799792 5.184192 2.380909 3.578987 0.000000 7.590662 4.872860 9.513970 3.220935 6.323497 4.650361 7.120327 8.383356 4.920980 2.731867 4.172999 2.155389 3.392853 1.084497 5.623380 3.874853 2.140591 7.203007 6.943152 5.562669 3.376766 7.995318 6.813535 7.919744 8.268168 4.978240 4.719699 3.781708 2.675800 4.291277 0.000000 6.280078 2.870676 6.443562 5.827981 7.005874 4.508692 7.826573 8.180274 6.305721 4.674980 5.292186 3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5317,-.6196,2.4184;-4.8756,2.6084,-.7515;2.8706,4.1703,-.1023;-1.1985,-3.2481,-.0503;2.1135,-1.6802,-1.4878;.1083,-1.051,.6518;2.9649,-2.4472,-.7524;4.0479,-.662,-1.6215;.7034,-2.0131,-1.5914;-2.346,-2.5307,1.2146;-.025,-1.9366,-.2508;-3.0075,-1.2609,.7505;-2.7116,-.042,1.3662;-3.9074,-1.2734,-.3213;.7972,.149,.4427;-3.2838,1.1475,.9184;-4.4893,-.0964,-.7834;2.775,-.6212,-1.9881;1.9064,.5068,1.2221;.313,1.0919,-.4769;-4.1603,1.1032,-.1586;2.5502,1.7286,1.0612;.9346,2.3213,-.6492;2.0558,2.6205,.1174;4.1063,-1.7934,-.8619;.6113,-3.0131,-2.0171;.2404,-1.3124,-2.2882;-1.7915,-2.384,2.1395;-3.0723,-3.3318,1.366;-2.0158,-.0143,2.1951;-4.1513,-2.21,-.8106;-3.041,2.0889,1.3945;-5.1821,-.1127,-1.6152;2.2988,.1299,-2.5973;-.5632,.8407,-1.0623;3.4189,1.9711,1.6581;.5521,3.0315,-1.3706;5.0089,-2.1423,-.3854; 0.2088026 0.1270998 0.0950585 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79961097071 -2653.79961097 1 2.646221553434e+03 -1.178859706961e+04 3.724655715450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.06D+02 7.14D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 6.82D+01 1.25D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.91D-01 5.83D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.34D-03 3.94D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.38D-05 3.21D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 3.32D-08 1.22D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 5.61D-11 4.89D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 7.44D-14 2.30D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.15D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 409.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.211 32.672 485.693 53.934 -32.251 337.555 423.760 35.176 531.939 68.052 -36.996 380.023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT113784.700S 2021-07-22T14:49:11.000 -101.56141 -101.56140 -101.55843 -88.86970 -14.41191 -14.34887 -14.32897 -14.31756 -10.27165 -10.24825 -10.24603 -10.24557 -10.24109 -10.23928 -10.23439 -10.22711 -10.21122 -10.19984 -10.19493 -10.19325 -10.19086 -10.18802 -10.18695 -10.18489 -10.18368 -9.47614 -9.47597 -9.47307 -7.95609 -7.24071 -7.24047 -7.23744 -7.23103 -7.23085 -7.23057 -7.23054 -7.22804 -7.22767 -5.91975 -5.91561 -5.91072 -1.09358 -0.97202 -0.91855 -0.90696 -0.89751 -0.87839 -0.85604 -0.85246 -0.83511 -0.81010 -0.77321 -0.76265 -0.75809 -0.73761 -0.73122 -0.67420 -0.64057 -0.63629 -0.62638 -0.61939 -0.61363 -0.59154 -0.56877 -0.55629 -0.52342 -0.51827 -0.50714 -0.49666 -0.49165 -0.48560 -0.46728 -0.46220 -0.45553 -0.44870 -0.44528 -0.44104 -0.43541 -0.42934 -0.42608 -0.41974 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0.26145 0.26395 0.26654 0.26933 0.27189 0.27477 0.27808 0.27929 0.28269 0.28443 0.28831 0.29167 0.29434 0.29816 0.30071 0.30444 0.30629 0.30715 0.31046 0.31228 0.31824 0.32006 0.32454 0.32529 0.32917 0.33268 0.33830 0.34453 0.34667 0.34697 0.35330 0.35984 0.36075 0.36520 0.37253 0.37521 0.37686 0.38510 0.39456 0.40134 0.41444 0.41766 0.42157 0.43281 0.43720 0.43949 0.44328 0.45081 0.45731 0.46163 0.46333 0.47475 0.48023 0.48795 0.48947 0.49754 0.50234 0.51141 0.51957 0.52430 0.53005 0.53903 0.54448 0.55122 0.56020 0.56692 0.57032 0.58041 0.58245 0.58700 0.59075 0.59568 0.59840 0.60409 0.61033 0.62191 0.62476 0.63096 0.64054 0.64195 0.64540 0.64691 0.65146 0.66407 0.66685 0.67042 0.67619 0.67926 0.68647 0.68756 0.69100 0.69644 0.70088 0.70595 0.71107 0.71672 0.71987 0.72763 0.73311 0.73472 0.73742 0.74232 0.74319 0.74756 0.75213 0.76198 0.76656 0.76932 0.78733 0.79183 0.79530 0.80494 0.80947 0.81367 0.82178 0.82783 0.83588 0.83763 0.84687 0.84971 0.85029 0.85539 0.85679 0.86480 0.86560 0.86838 0.87482 0.87658 0.87905 0.88046 0.88479 0.88959 0.89393 0.90135 0.90428 0.91208 0.91785 0.92693 0.93250 0.93402 0.94247 0.94462 0.94704 0.95583 0.96030 0.96168 0.96618 0.96949 0.97419 0.98410 0.99361 0.99754 1.00130 1.00260 1.01131 1.01457 1.01755 1.02674 1.03496 1.04018 1.04290 1.05348 1.06266 1.07657 1.08026 1.09524 1.10076 1.10466 1.11173 1.12343 1.12576 1.14068 1.14955 1.15643 1.16290 1.17259 1.18120 1.19255 1.20190 1.20424 1.22206 1.22633 1.23773 1.24799 1.25546 1.25879 1.27287 1.29348 1.29518 1.29826 1.31688 1.33624 1.34198 1.35127 1.36190 1.37314 1.39009 1.40245 1.43047 1.44679 1.45618 1.47040 1.48480 1.49771 1.50113 1.51799 1.52562 1.52994 1.54240 1.55095 1.56651 1.57544 1.58156 1.58264 1.58583 1.60036 1.62115 1.62537 1.63079 1.63637 1.64281 1.64546 1.66394 1.66838 1.68811 1.69231 1.69484 1.70226 1.70336 1.71152 1.72962 1.73405 1.74363 1.75446 1.76194 1.76678 1.78271 1.79143 1.79511 1.80055 1.81302 1.81592 1.82143 1.83827 1.84580 1.86558 1.87202 1.87359 1.89563 1.90228 1.91637 1.92032 1.92715 1.93380 1.93702 1.94616 1.96229 1.96317 1.97429 1.97629 1.98147 1.99135 2.00031 2.01444 2.02310 2.03880 2.04545 2.05157 2.05923 2.07669 2.08310 2.09137 2.10799 2.12116 2.12739 2.16317 2.16526 2.17589 2.18867 2.20499 2.21715 2.22783 2.24563 2.26418 2.27490 2.28985 2.29269 2.30298 2.30555 2.31919 2.33060 2.33350 2.34853 2.35717 2.36876 2.39248 2.40521 2.41399 2.43029 2.43432 2.44745 2.46251 2.47824 2.48335 2.49303 2.50636 2.53749 2.54633 2.55141 2.56008 2.56319 2.57930 2.57993 2.59319 2.61134 2.62125 2.62878 2.63664 2.64611 2.65684 2.67848 2.68353 2.68899 2.71165 2.73516 2.73721 2.74449 2.75984 2.76687 2.76787 2.77559 2.78755 2.79129 2.79802 2.80350 2.81535 2.82821 2.83350 2.84116 2.84905 2.85412 2.86734 2.87716 2.88512 2.89225 2.90519 2.91284 2.92654 2.93294 2.93925 2.94767 2.95458 2.96485 2.96988 2.99232 3.00244 3.01998 3.05424 3.08639 3.08924 3.10589 3.12049 3.14315 3.15533 3.17321 3.17504 3.19318 3.21032 3.21686 3.25184 3.28512 3.29749 3.32833 3.36676 3.37952 3.42563 3.45455 3.52432 3.53025 3.54776 3.58570 3.58981 3.60800 3.67158 3.67451 3.70693 3.73027 3.78932 3.79113 3.80887 3.81638 3.83157 3.88836 3.94087 3.96020 3.97716 3.99545 4.08325 4.09969 4.11747 4.14775 4.15617 4.15625 4.18893 4.28480 4.46074 4.47175 4.64767 4.81095 4.83151 4.83710 5.06137 5.11528 5.43329 7.99576 9.77891 9.78031 9.83518 17.36095 17.52401 17.54850 23.56087 23.56839 23.84159 23.86829 23.89010 23.89962 23.93307 23.94616 23.95881 23.97137 23.97651 24.02045 24.04864 24.07280 24.09641 24.15677 24.17454 25.86547 25.87819 26.01552 26.10858 26.14935 26.28648 26.65391 26.66439 26.82910 35.49624 35.53532 35.67345 35.68784 189.17838 215.77156 215.77363 215.83912 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.069555 0.371736 0.355569 -0.078421 0.419679 0.441903 -0.312253 -0.187683 -0.653674 -0.910924 0.341653 1.052152 -0.019561 -0.974441 -0.760628 -0.631541 -0.894218 -0.188173 -0.048400 -0.109115 0.812668 -0.446499 -0.769005 0.564584 -0.120257 0.232013 0.264023 0.244268 0.249325 0.170465 0.171687 0.179342 0.184785 0.213095 0.192175 0.200822 0.188492 0.184804 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C 0.069555 0.371736 0.355569 -0.078421 0.419679 0.441903 -0.312253 -0.187683 -0.157638 -0.417331 0.341653 1.052152 0.150904 -0.802754 -0.760628 -0.452199 -0.709433 0.024922 -0.048400 0.083060 0.812668 -0.245677 -0.580514 0.564584 0.064547 -0.00000 -2.21976882e+00 -1.01887137e+00 -1.10120455e+00 4.04211137e+02 3.26718566e+01 4.85693443e+02 5.39338614e+01 -3.22512819e+01 3.37555132e+02 -6.6945 0.0022 0.0027 0.0027 0.8375 5.5310 11.4949 17.7998 21.2545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1317 17.5746 20.7822 36.0589 48.5130 54.4233 66.0138 85.4469 95.0079 106.2212 114.4793 155.7037 174.3454 176.4321 202.0379 256.0489 262.3100 269.9962 302.0086 329.2220 336.9646 360.7747 375.1958 391.2657 398.4966 412.8297 420.9726 454.3284 473.7086 492.7286 513.9571 570.6144 581.0214 636.7377 644.8016 650.4734 660.6285 672.8561 685.7159 706.6299 721.5583 734.7964 747.7214 811.0757 820.4987 833.1907 842.4157 846.0407 863.4116 883.5896 885.8743 893.6926 908.9901 921.0475 952.6363 967.4022 968.7774 986.6492 1020.2856 1026.9892 1060.3710 1070.9053 1091.8903 1111.4343 1130.9229 1132.5368 1172.0087 1181.8469 1193.6070 1204.7951 1220.9376 1236.8920 1250.1025 1279.1285 1282.8152 1288.5973 1300.5142 1320.6555 1327.7825 1341.4506 1378.0888 1397.5697 1409.8758 1430.2593 1457.7495 1458.4476 1481.2863 1495.6608 1516.1989 1538.2996 1585.4174 1612.1307 1614.0451 1627.4348 1744.3919 3075.3633 3080.8614 3129.0900 3140.5198 3176.2071 3188.7628 3193.2078 3202.6059 3206.9477 3207.8717 3214.2854 3262.9866 3274.4615 11.5655 9.8364 7.4546 5.8909 9.0695 5.8280 8.6390 7.7051 6.8043 7.7384 7.0898 6.6337 9.8970 5.7193 15.4375 7.8482 3.8873 8.9824 10.7883 7.7301 7.6179 2.5193 2.7674 5.8460 10.0541 5.6869 3.2806 4.0831 7.4548 5.3725 3.2986 3.8498 5.1404 5.6039 5.9380 4.0341 8.0448 5.3615 3.4922 4.8036 7.0792 3.5798 4.4281 2.6227 3.8077 1.2973 1.6703 2.4991 4.3793 1.4297 1.4609 1.8002 1.4158 7.0613 2.4192 1.3776 1.3635 1.3638 6.7783 4.2639 4.1995 4.3617 2.9586 2.7191 2.1527 1.3675 1.3323 1.1275 1.7985 1.1244 2.8695 2.1682 3.3661 1.4013 1.9236 1.7507 4.1149 2.5593 2.6819 1.7296 2.3540 1.5418 3.0669 2.4766 1.1311 1.1198 4.0642 2.4093 2.2883 3.4815 7.5816 6.6409 6.4405 5.7118 11.1675 1.0625 1.0607 1.1061 1.1045 1.0901 1.0901 1.0893 1.0947 1.0958 1.0954 1.0935 1.0956 1.0995 0.0008 0.0018 0.0019 0.0045 0.0126 0.0102 0.0222 0.0331 0.0362 0.0514 0.0547 0.0948 0.1772 0.1049 0.3713 0.3032 0.1576 0.3858 0.5798 0.4936 0.5096 0.1932 0.2295 0.5273 0.9407 0.5710 0.3425 0.4966 0.9856 0.7685 0.5134 0.7385 1.0224 1.3386 1.4546 1.0057 2.0686 1.4301 0.9675 1.4132 2.1716 1.1388 1.4586 1.0165 1.5103 0.5306 0.6984 1.0540 1.9235 0.6577 0.6755 0.8471 0.6892 3.5294 1.2935 0.7596 0.7540 0.7822 4.1573 2.6496 2.7820 2.9472 2.0783 1.9790 1.6222 1.0335 1.0782 0.9279 1.5096 0.9616 2.5203 1.9544 3.0994 1.3508 1.8650 1.7127 4.1005 2.6299 2.7858 1.8337 2.6340 1.7743 3.5918 2.9850 1.4161 1.4033 5.2541 3.1755 3.0994 4.8539 11.2279 10.1690 9.8856 8.9131 20.0214 5.9207 5.9318 6.3808 6.4183 6.4793 6.5306 6.5443 6.6151 6.6401 6.6416 6.6563 6.8729 6.9459 0.7158 1.1070 3.1223 0.7628 0.5758 0.1083 1.8932 1.3007 2.4232 0.2316 1.3745 1.7823 3.8099 0.2477 0.8911 1.5927 2.2541 0.4765 6.5684 1.1681 3.3509 7.5672 2.9048 21.1517 4.0416 8.3422 1.6446 10.8699 19.3381 9.5257 45.5159 16.0613 20.5731 21.2753 12.1073 20.2947 12.0200 16.4788 37.9471 75.3921 47.1876 21.3666 77.0638 8.4534 39.4865 7.2818 83.9487 35.5034 106.5196 32.5736 28.8016 1.7332 8.3725 15.9493 17.2673 1.1239 2.3227 0.4883 2.8036 51.1710 136.3320 278.4608 62.8502 41.3049 81.4726 19.2077 0.7534 2.4459 3.5934 0.7597 2.0577 53.9502 85.0354 7.6636 55.9216 16.6174 19.8485 4.8245 30.8900 3.6451 22.4626 0.9248 26.3261 6.5143 5.9393 54.9938 24.7695 245.7355 100.8787 110.3630 20.6867 2.9685 20.2923 19.5003 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Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 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5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5317,-.6196,2.4184;-4.8756,2.6084,-.7515;2.8706,4.1703,-.1023;-1.1985,-3.2481,-.0503;2.1135,-1.6802,-1.4878;.1083,-1.051,.6518;2.9649,-2.4472,-.7524;4.0479,-.662,-1.6215;.7034,-2.0131,-1.5914;-2.346,-2.5307,1.2146;-.025,-1.9366,-.2508;-3.0075,-1.2609,.7505;-2.7116,-.042,1.3662;-3.9074,-1.2734,-.3213;.7972,.149,.4427;-3.2838,1.1475,.9184;-4.4893,-.0964,-.7834;2.775,-.6212,-1.9881;1.9064,.5068,1.2221;.313,1.0919,-.4769;-4.1603,1.1032,-.1586;2.5502,1.7286,1.0612;.9346,2.3213,-.6492;2.0558,2.6205,.1174;4.1063,-1.7934,-.8619;.6113,-3.0131,-2.0171;.2404,-1.3124,-2.2882;-1.7915,-2.384,2.1395;-3.0723,-3.3318,1.366;-2.0158,-.0143,2.1951;-4.1513,-2.21,-.8106;-3.041,2.0889,1.3945;-5.1821,-.1127,-1.6152;2.2988,.1299,-2.5973;-.5632,.8407,-1.0623;3.4189,1.9711,1.6581;.5521,3.0315,-1.3706;5.0089,-2.1423,-.3854; 0.2088026 0.1270998 0.0950585 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79961097080 -2653.79961097 1 2.646221553676e+03 -1.178859706927e+04 3.724655714871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.16526 2.17589 2.18867 2.20499 2.21715 2.22783 2.24563 2.26418 2.27490 2.28985 2.29269 2.30298 2.30555 2.31919 2.33060 2.33350 2.34853 2.35717 2.36876 2.39248 2.40521 2.41399 2.43029 2.43432 2.44745 2.46251 2.47824 2.48335 2.49303 2.50636 2.53749 2.54633 2.55141 2.56008 2.56319 2.57930 2.57993 2.59319 2.61134 2.62125 2.62878 2.63664 2.64611 2.65684 2.67848 2.68353 2.68899 2.71165 2.73516 2.73721 2.74449 2.75984 2.76687 2.76787 2.77559 2.78755 2.79129 2.79802 2.80350 2.81535 2.82821 2.83350 2.84116 2.84905 2.85412 2.86734 2.87716 2.88512 2.89225 2.90519 2.91284 2.92654 2.93294 2.93925 2.94767 2.95458 2.96485 2.96988 2.99232 3.00244 3.01998 3.05424 3.08639 3.08924 3.10589 3.12049 3.14315 3.15533 3.17321 3.17504 3.19318 3.21032 3.21686 3.25184 3.28512 3.29749 3.32833 3.36676 3.37952 3.42563 3.45455 3.52432 3.53025 3.54776 3.58570 3.58981 3.60800 3.67158 3.67451 3.70693 3.73027 3.78932 3.79113 3.80887 3.81638 3.83157 3.88836 3.94087 3.96020 3.97716 3.99545 4.08325 4.09969 4.11747 4.14775 4.15617 4.15625 4.18893 4.28480 4.46074 4.47175 4.64767 4.81095 4.83151 4.83710 5.06137 5.11528 5.43329 7.99576 9.77891 9.78031 9.83518 17.36095 17.52401 17.54850 23.56087 23.56839 23.84159 23.86829 23.89010 23.89962 23.93307 23.94616 23.95881 23.97137 23.97651 24.02045 24.04864 24.07280 24.09641 24.15677 24.17454 25.86547 25.87819 26.01552 26.10858 26.14935 26.28648 26.65391 26.66439 26.82910 35.49624 35.53532 35.67345 35.68784 189.17838 215.77156 215.77363 215.83912 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.069555 0.371736 0.355569 -0.078421 0.419679 0.441903 -0.312253 -0.187683 -0.653674 -0.910924 0.341653 1.052152 -0.019561 -0.974442 -0.760628 -0.631541 -0.894218 -0.188173 -0.048400 -0.109115 0.812668 -0.446499 -0.769006 0.564583 -0.120257 0.232013 0.264023 0.244268 0.249325 0.170465 0.171687 0.179342 0.184785 0.213095 0.192175 0.200822 0.188492 0.184804 -0.00000 -5.6421 -2.5897 -2.7990 6.8099 -196.7452 -183.1227 -165.2651 12.5836 3.9671 3.6040 -15.0342 -1.4117 16.4459 12.5836 3.9671 3.6040 -25.3604 -12.2551 -18.6336 -36.2225 -76.1463 38.2972 -18.5199 -4.0412 0.8685 3.7815 -9279.1672 -4995.3725 -1514.8603 164.6365 372.6772 56.7584 -38.2677 33.2074 -9.1695 -2311.7897 -1782.8611 -1007.7157 25.4747 -19.9080 19.1464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 PAULAPLA 2021-07-22T00:00:00.000 0 Wavefunction imibenconazole_cis CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.799611 RMSD=4.334e-09 Dipole=2.2641704,-0.8420849,1.1586829 Quadrupole=-9.3496639,-2.7798534,12.1295173,-10.2004164,1.734533,-3.6035344 PG=C01[X(C17H13Cl3N4S1)] 0 -2.3721978036 -0.7436969118 -2.546481549 0 4.509241378 3.0564658881 1.1332544323 0 -3.3222216317 3.8466562666 0.1806852315 0 1.5018489081 -3.1015695864 -0.026437642 0 -2.0162405233 -1.9599203833 1.3203226629 0 0.0034905928 -1.0163638469 -0.6859341868 0 -2.7493417626 -2.7704900466 0.5082591176 0 -4.0508973673 -1.154253109 1.4076301751 0 -0.5848423777 -2.1512381045 1.4769181773 0 2.6218537137 -2.2045109852 -1.1978146285 0 0.1894709949 -1.9298738084 0.1787601435 0 3.1254587261 -0.8997263333 -0.6416841547 0 2.7303610051 0.3130913537 -1.2122382089 0 3.9738650496 -0.8761307909 0.4710363953 0 -0.8160621356 0.0938613904 -0.4537078038 0 3.1543050764 1.5297660828 -0.6805767273 0 4.4081785241 0.3283770314 1.0168964053 0 -2.8065087669 -1.0022652656 1.8377267183 0 -1.9215453633 0.3763934682 -1.2684467994 0 -0.4743263157 1.0317513351 0.5325873846 0 3.9826865165 1.5191378128 0.4347805807 0 -2.6965324327 1.5154058786 -1.0811549096 0 -1.2285595024 2.1800039514 0.7328024544 0 -2.3403244571 2.402504963 -0.0726822635 0 -3.9567539369 -2.244085233 0.592824012 0 -0.4069736305 -3.1575248495 1.8583319194 0 -0.2289287554 -1.4443872284 2.2282602759 0 2.0960773842 -2.067070012 -2.1406905273 0 3.434242506 -2.917732412 -1.3515708685 0 2.0725073458 0.312729608 -2.0719466752 0 4.2931243103 -1.8072009489 0.9263553196 0 2.8350815106 2.4649955036 -1.1224338801 0 5.0617697779 0.3395399604 1.8798718443 0 -2.4389622939 -0.2393155218 2.5046989901 0 0.3969251225 0.8413595168 1.1475436084 0 -3.558982052 1.6984906134 -1.7075357352 0 -0.9547058905 2.8867766078 1.5051845978 0 -4.7960645732 -2.6582221452 0.056626016 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3722,-.7437,-2.5465;4.5092,3.0565,1.1333;-3.3222,3.8467,.1807;1.5018,-3.1016,-.0264;-2.0162,-1.9599,1.3203;.0035,-1.0164,-.6859;-2.7493,-2.7705,.5083;-4.0509,-1.1543,1.4076;-.5848,-2.1512,1.4769;2.6219,-2.2045,-1.1978;.1895,-1.9299,.1788;3.1255,-.8997,-.6417;2.7304,.3131,-1.2122;3.9739,-.8761,.471;-.8161,.0939,-.4537;3.1543,1.5298,-.6806;4.4082,.3284,1.0169;-2.8065,-1.0023,1.8377;-1.9215,.3764,-1.2684;-.4743,1.0318,.5326;3.9827,1.5191,.4348;-2.6965,1.5154,-1.0812;-1.2286,2.18,.7328;-2.3403,2.4025,-.0727;-3.9568,-2.2441,.5928;-.407,-3.1575,1.8583;-.2289,-1.4444,2.2283;2.0961,-2.0671,-2.1407;3.4342,-2.9177,-1.3516;2.0725,.3127,-2.0719;4.2931,-1.8072,.9264;2.8351,2.465,-1.1224;5.0618,.3395,1.8799;-2.439,-.2393,2.5047;.3969,.8414,1.1475;-3.559,1.6985,-1.7075;-.9547,2.8868,1.5052;-4.7961,-2.6582,.0566; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 0.000000 2.739117 6.297169 4.557056 3.970649 2.967428 1.399356 3.587124 3.935293 2.970059 4.201842 2.346618 4.069169 3.633256 4.973876 0.000000 6.260389 2.730686 6.932182 4.960623 6.551034 4.050980 7.399904 7.967403 5.673253 3.807344 4.636573 2.429975 1.393804 2.790382 4.228133 0.000000 7.734372 2.732439 8.534438 4.615174 6.826532 4.910116 7.816123 8.596908 5.593779 3.809386 4.857948 2.429917 2.790044 1.391916 5.432344 2.428364 0.000000 4.413249 8.395819 5.150125 5.142386 1.345115 3.776925 2.213000 1.325363 2.527078 6.334590 3.548031 6.430103 6.456731 6.917891 3.227080 6.948693 7.382146 0.000000 1.758142 7.369259 4.013054 5.035717 3.488418 2.446397 3.707399 3.746786 3.963928 5.225757 3.445238 5.243431 4.652677 6.272996 1.402040 5.238332 6.729822 3.511720 0.000000 4.029243 5.412598 4.019706 4.615422 3.456606 2.430613 4.430951 4.282076 3.321957 4.801460 3.055658 4.250644 3.718993 4.840476 1.403282 3.858335 4.956626 3.358525 2.401596 0.000000 7.375154 1.768758 7.670958 5.264809 6.991077 4.849615 7.982889 8.522437 5.951473 4.287516 5.133197 2.782898 2.394898 2.395559 5.084173 1.389371 1.392054 7.376917 6.250344 4.484649 0.000000 2.712180 7.694261 2.723684 6.328925 4.278760 3.722389 4.571425 3.892998 4.944416 6.491273 4.667585 6.318353 5.560028 7.254168 2.439395 5.864552 7.502518 3.856246 1.390335 2.788599 6.849090 0.000000 4.539784 5.818153 2.732395 5.993880 4.254949 3.707766 5.183685 4.420210 4.441592 6.146294 4.382792 5.507397 4.789739 6.039346 2.435149 4.650801 5.939869 3.719895 2.781769 1.388322 5.261430 2.426330 0.000000 4.002410 6.985592 1.764622 6.712620 4.590887 4.190252 5.221558 4.215200 5.120503 6.863944 5.023206 6.411184 5.601436 7.135410 2.792560 5.596621 7.143632 3.931851 2.389635 2.393171 6.404555 1.389549 1.390803 0.000000 3.823248 10.003049 6.137558 5.560136 2.091793 4.338901 1.319885 1.364004 3.487124 6.818067 4.178679 7.313621 7.383421 8.048655 4.052798 8.150501 8.761820 2.101181 3.804381 4.781426 8.787579 4.303968 5.199539 4.964529 0.000000 5.393612 7.956669 7.769924 2.683112 2.076885 3.350573 2.731150 4.182632 1.090746 4.407047 2.164217 4.881169 5.596110 5.130409 4.010535 6.410886 6.003767 3.225420 4.955729 4.394561 6.570144 5.976533 5.516433 6.195207 3.877734 0.000000 5.280410 6.626234 6.461901 3.290214 2.069930 2.954615 3.327076 3.919829 1.091250 4.521365 2.147372 4.448050 4.866534 4.590667 3.147044 5.362200 5.110074 2.644221 4.290356 3.011111 5.453142 5.079535 4.046216 4.954887 4.148596 1.761643 0.000000 4.677763 6.541613 8.349785 2.427625 5.375988 2.756668 5.566850 7.156054 4.503500 1.088276 3.005632 2.160865 2.632396 3.430093 3.999511 4.023557 4.588500 6.402887 4.782532 4.832813 4.801378 6.076665 6.111285 6.628380 6.643809 4.842162 4.988098 0.000000 6.314190 6.559041 9.682694 2.350302 6.145257 3.978484 6.458898 8.170090 4.974023 1.091926 3.721064 2.161397 3.309545 2.789485 5.285919 4.506533 4.134660 7.265508 6.288294 5.867315 4.814318 7.570485 7.216180 7.955256 7.672112 5.011578 5.329612 1.771164 0.000000 4.593106 4.872276 6.831258 4.020845 5.778433 2.822827 6.278052 7.194135 5.072188 2.720733 3.693342 2.150443 1.082530 3.390474 3.318197 2.141816 3.872539 6.389018 4.074570 3.713078 3.374594 5.017154 4.717030 5.276107 7.070382 5.799792 5.184192 2.380909 3.578987 0.000000 7.590662 4.872860 9.513970 3.220935 6.323497 4.650361 7.120327 8.383356 4.920980 2.731867 4.172999 2.155389 3.392853 1.084497 5.623380 3.874853 2.140591 7.203007 6.943152 5.562669 3.376766 7.995318 6.813535 7.919744 8.268168 4.978240 4.719699 3.781708 2.675800 4.291277 0.000000 6.280078 2.870676 6.443562 5.827981 7.005874 4.508692 7.826573 8.180274 6.305721 4.674980 5.292186 3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5317,-.6196,2.4184;-4.8756,2.6084,-.7515;2.8706,4.1703,-.1023;-1.1985,-3.2481,-.0503;2.1135,-1.6802,-1.4878;.1083,-1.051,.6518;2.9649,-2.4472,-.7524;4.0479,-.662,-1.6215;.7034,-2.0131,-1.5914;-2.346,-2.5307,1.2146;-.025,-1.9366,-.2508;-3.0075,-1.2609,.7505;-2.7116,-.042,1.3662;-3.9074,-1.2734,-.3213;.7972,.149,.4427;-3.2838,1.1475,.9184;-4.4893,-.0964,-.7834;2.775,-.6212,-1.9881;1.9064,.5068,1.2221;.313,1.0919,-.4769;-4.1603,1.1032,-.1586;2.5502,1.7286,1.0612;.9346,2.3213,-.6492;2.0558,2.6205,.1174;4.1063,-1.7934,-.8619;.6113,-3.0131,-2.0171;.2404,-1.3124,-2.2882;-1.7915,-2.384,2.1395;-3.0723,-3.3318,1.366;-2.0158,-.0143,2.1951;-4.1513,-2.21,-.8106;-3.041,2.0889,1.3945;-5.1821,-.1127,-1.6152;2.2988,.1299,-2.5973;-.5632,.8407,-1.0623;3.4189,1.9711,1.6581;.5521,3.0315,-1.3706;5.0089,-2.1423,-.3854; 0.2088026 0.1270998 0.0950585 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79961097080 -2653.79961097 1 2.646221553676e+03 -1.178859706927e+04 3.724655714871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9758 311.85 0.1187 0.000 105 106 0.68132 -2653.65350457 2 Singlet-A 4.5131 274.72 0.0175 0.000 102 106 0.22274 105 107 0.59526 105 108 0.25193 3 Singlet-A 4.6654 265.75 0.1025 0.000 104 106 0.68411 4 Singlet-A 4.7095 263.26 0.0347 0.000 105 107 -0.30398 105 108 0.60257 5 Singlet-A 4.9324 251.37 0.0823 0.000 103 106 0.57450 104 107 -0.13867 104 109 -0.17761 105 110 -0.26161 6 Singlet-A 4.9896 248.48 0.0248 0.000 105 109 0.67114 7 Singlet-A 5.0824 243.95 0.0016 0.000 101 106 0.13901 101 107 -0.18063 101 108 0.14941 102 106 0.10695 102 107 -0.10354 103 107 0.16603 103 108 -0.14574 104 107 -0.10207 104 108 0.26090 104 109 0.43157 105 109 0.15208 105 110 -0.13483 8 Singlet-A 5.0995 243.13 0.0432 0.000 103 106 0.14707 104 107 -0.25773 105 110 0.55720 105 111 -0.22418 9 Singlet-A 5.1333 241.53 0.0067 0.000 105 111 -0.42306 105 112 0.52609 10 Singlet-A 5.1633 240.12 0.0395 0.000 103 106 0.25023 103 107 0.25917 103 108 -0.13410 104 107 0.51225 105 110 0.18829 105 111 -0.11065 105 112 -0.12384 PT51587.300S 2021-07-22T15:44:32.000 -101.56141 -101.56140 -101.55843 -88.86970 -14.41191 -14.34887 -14.32897 -14.31756 -10.27165 -10.24825 -10.24603 -10.24557 -10.24109 -10.23928 -10.23439 -10.22711 -10.21122 -10.19984 -10.19493 -10.19325 -10.19086 -10.18802 -10.18695 -10.18489 -10.18368 -9.47614 -9.47597 -9.47307 -7.95609 -7.24071 -7.24047 -7.23744 -7.23103 -7.23085 -7.23057 -7.23054 -7.22804 -7.22767 -5.91975 -5.91561 -5.91072 -1.09358 -0.97202 -0.91855 -0.90696 -0.89751 -0.87839 -0.85604 -0.85246 -0.83511 -0.81010 -0.77321 -0.76265 -0.75809 -0.73761 -0.73122 -0.67420 -0.64057 -0.63629 -0.62638 -0.61939 -0.61363 -0.59154 -0.56877 -0.55629 -0.52342 -0.51827 -0.50714 -0.49666 -0.49165 -0.48560 -0.46728 -0.46220 -0.45553 -0.44870 -0.44528 -0.44104 -0.43541 -0.42934 -0.42608 -0.41974 -0.41192 -0.40327 -0.39588 -0.39102 -0.38262 -0.37294 -0.36357 -0.35795 -0.34750 -0.34176 -0.33434 -0.33212 -0.32841 -0.32255 -0.32187 -0.30820 -0.30123 -0.29927 -0.28208 -0.27245 -0.26590 -0.25955 -0.24735 -0.23027 -0.05167 -0.03729 -0.03269 -0.02438 -0.01868 -0.01116 -0.00860 0.00016 0.00485 0.00922 0.01357 0.01518 0.01693 0.02541 0.02890 0.03019 0.03462 0.03616 0.04110 0.04507 0.04964 0.05149 0.05323 0.05803 0.06311 0.06432 0.06825 0.07134 0.07436 0.07575 0.08087 0.08393 0.08486 0.09000 0.09273 0.09485 0.09859 0.10456 0.10733 0.10877 0.11211 0.11352 0.11754 0.11905 0.12203 0.12617 0.12789 0.13029 0.13310 0.13493 0.13783 0.14048 0.14397 0.14737 0.15071 0.15490 0.15798 0.15893 0.16363 0.16671 0.16839 0.17250 0.17328 0.17638 0.17939 0.18157 0.18416 0.18635 0.18805 0.19026 0.19367 0.19647 0.19843 0.20124 0.20236 0.20514 0.20734 0.20962 0.21082 0.21651 0.21740 0.21934 0.22409 0.22592 0.22723 0.22947 0.23034 0.23348 0.23551 0.23692 0.24114 0.24420 0.24841 0.25110 0.25587 0.25847 0.25927 0.26145 0.26395 0.26654 0.26933 0.27189 0.27477 0.27808 0.27929 0.28269 0.28443 0.28831 0.29167 0.29434 0.29816 0.30071 0.30444 0.30629 0.30715 0.31046 0.31228 0.31824 0.32006 0.32454 0.32529 0.32917 0.33268 0.33830 0.34453 0.34667 0.34697 0.35330 0.35984 0.36075 0.36520 0.37253 0.37521 0.37686 0.38510 0.39456 0.40134 0.41444 0.41766 0.42157 0.43281 0.43720 0.43949 0.44328 0.45081 0.45731 0.46163 0.46333 0.47475 0.48023 0.48795 0.48947 0.49754 0.50234 0.51141 0.51957 0.52430 0.53005 0.53903 0.54448 0.55122 0.56020 0.56692 0.57032 0.58041 0.58245 0.58700 0.59075 0.59568 0.59840 0.60409 0.61033 0.62191 0.62476 0.63096 0.64054 0.64195 0.64540 0.64691 0.65146 0.66407 0.66685 0.67042 0.67619 0.67926 0.68647 0.68756 0.69100 0.69644 0.70088 0.70595 0.71107 0.71672 0.71987 0.72763 0.73311 0.73472 0.73742 0.74232 0.74319 0.74756 0.75213 0.76198 0.76656 0.76932 0.78733 0.79183 0.79530 0.80494 0.80947 0.81367 0.82178 0.82783 0.83588 0.83763 0.84687 0.84971 0.85029 0.85539 0.85679 0.86480 0.86560 0.86838 0.87482 0.87658 0.87905 0.88046 0.88479 0.88959 0.89393 0.90135 0.90428 0.91208 0.91785 0.92693 0.93250 0.93402 0.94247 0.94462 0.94704 0.95583 0.96030 0.96168 0.96618 0.96949 0.97419 0.98410 0.99361 0.99754 1.00130 1.00260 1.01131 1.01457 1.01755 1.02674 1.03496 1.04018 1.04290 1.05348 1.06266 1.07657 1.08026 1.09524 1.10076 1.10466 1.11173 1.12343 1.12576 1.14068 1.14955 1.15643 1.16290 1.17259 1.18120 1.19255 1.20190 1.20424 1.22206 1.22633 1.23773 1.24799 1.25546 1.25879 1.27287 1.29348 1.29518 1.29826 1.31688 1.33624 1.34198 1.35127 1.36190 1.37314 1.39009 1.40245 1.43047 1.44679 1.45618 1.47040 1.48480 1.49771 1.50113 1.51799 1.52562 1.52994 1.54240 1.55095 1.56651 1.57544 1.58156 1.58264 1.58583 1.60036 1.62115 1.62537 1.63079 1.63637 1.64281 1.64546 1.66394 1.66838 1.68811 1.69231 1.69484 1.70226 1.70336 1.71152 1.72962 1.73405 1.74363 1.75446 1.76194 1.76678 1.78271 1.79143 1.79511 1.80055 1.81302 1.81592 1.82143 1.83827 1.84580 1.86558 1.87202 1.87359 1.89563 1.90228 1.91637 1.92032 1.92715 1.93380 1.93702 1.94616 1.96229 1.96317 1.97429 1.97629 1.98147 1.99135 2.00031 2.01444 2.02310 2.03880 2.04545 2.05157 2.05923 2.07669 2.08310 2.09137 2.10799 2.12116 2.12739 2.16317 2.16526 2.17589 2.18867 2.20499 2.21715 2.22783 2.24563 2.26418 2.27490 2.28985 2.29269 2.30298 2.30555 2.31919 2.33060 2.33350 2.34853 2.35717 2.36876 2.39248 2.40521 2.41399 2.43029 2.43432 2.44745 2.46251 2.47824 2.48335 2.49303 2.50636 2.53749 2.54633 2.55141 2.56008 2.56319 2.57930 2.57993 2.59319 2.61134 2.62125 2.62878 2.63664 2.64611 2.65684 2.67848 2.68353 2.68899 2.71165 2.73516 2.73721 2.74449 2.75984 2.76687 2.76787 2.77559 2.78755 2.79129 2.79802 2.80350 2.81535 2.82821 2.83350 2.84116 2.84905 2.85412 2.86734 2.87716 2.88512 2.89225 2.90519 2.91284 2.92654 2.93294 2.93925 2.94767 2.95458 2.96485 2.96988 2.99232 3.00244 3.01998 3.05424 3.08639 3.08924 3.10589 3.12049 3.14315 3.15533 3.17321 3.17504 3.19318 3.21032 3.21686 3.25184 3.28512 3.29749 3.32833 3.36676 3.37952 3.42563 3.45455 3.52432 3.53025 3.54776 3.58570 3.58981 3.60800 3.67158 3.67451 3.70693 3.73027 3.78932 3.79113 3.80887 3.81638 3.83157 3.88836 3.94087 3.96020 3.97716 3.99545 4.08325 4.09969 4.11747 4.14775 4.15617 4.15625 4.18893 4.28480 4.46074 4.47175 4.64767 4.81095 4.83151 4.83710 5.06137 5.11528 5.43329 7.99576 9.77891 9.78031 9.83518 17.36095 17.52401 17.54850 23.56087 23.56839 23.84159 23.86829 23.89010 23.89962 23.93307 23.94616 23.95881 23.97137 23.97651 24.02045 24.04864 24.07280 24.09641 24.15677 24.17454 25.86547 25.87819 26.01552 26.10858 26.14935 26.28648 26.65391 26.66439 26.82910 35.49624 35.53532 35.67345 35.68784 189.17838 215.77156 215.77363 215.83912 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.069555 0.371736 0.355569 -0.078421 0.419679 0.441903 -0.312253 -0.187683 -0.653674 -0.910924 0.341653 1.052152 -0.019561 -0.974442 -0.760628 -0.631541 -0.894218 -0.188173 -0.048400 -0.109115 0.812668 -0.446499 -0.769006 0.564583 -0.120257 0.232013 0.264023 0.244268 0.249325 0.170465 0.171687 0.179342 0.184785 0.213095 0.192175 0.200822 0.188492 0.184804 -0.00000 -5.6421 -2.5897 -2.7990 6.8099 -196.7452 -183.1227 -165.2651 12.5836 3.9671 3.6040 -15.0342 -1.4117 16.4459 12.5836 3.9671 3.6040 -25.3604 -12.2551 -18.6336 -36.2225 -76.1463 38.2972 -18.5199 -4.0412 0.8685 3.7815 -9279.1672 -4995.3725 -1514.8603 164.6365 372.6772 56.7584 -38.2677 33.2074 -9.1695 -2311.7897 -1782.8611 -1007.7157 25.4747 -19.9080 19.1464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 PAULAPLA 2021-07-22T00:00:00.000 0 Electronic spectrum imibenconazole_cis CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.799611 RMSD=5.234e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.3721978036 -0.7436969118 -2.546481549 0 4.509241378 3.0564658881 1.1332544323 0 -3.3222216317 3.8466562666 0.1806852315 0 1.5018489081 -3.1015695864 -0.026437642 0 -2.0162405233 -1.9599203833 1.3203226629 0 0.0034905928 -1.0163638469 -0.6859341868 0 -2.7493417626 -2.7704900466 0.5082591176 0 -4.0508973673 -1.154253109 1.4076301751 0 -0.5848423777 -2.1512381045 1.4769181773 0 2.6218537137 -2.2045109852 -1.1978146285 0 0.1894709949 -1.9298738084 0.1787601435 0 3.1254587261 -0.8997263333 -0.6416841547 0 2.7303610051 0.3130913537 -1.2122382089 0 3.9738650496 -0.8761307909 0.4710363953 0 -0.8160621356 0.0938613904 -0.4537078038 0 3.1543050764 1.5297660828 -0.6805767273 0 4.4081785241 0.3283770314 1.0168964053 0 -2.8065087669 -1.0022652656 1.8377267183 0 -1.9215453633 0.3763934682 -1.2684467994 0 -0.4743263157 1.0317513351 0.5325873846 0 3.9826865165 1.5191378128 0.4347805807 0 -2.6965324327 1.5154058786 -1.0811549096 0 -1.2285595024 2.1800039514 0.7328024544 0 -2.3403244571 2.402504963 -0.0726822635 0 -3.9567539369 -2.244085233 0.592824012 0 -0.4069736305 -3.1575248495 1.8583319194 0 -0.2289287554 -1.4443872284 2.2282602759 0 2.0960773842 -2.067070012 -2.1406905273 0 3.434242506 -2.917732412 -1.3515708685 0 2.0725073458 0.312729608 -2.0719466752 0 4.2931243103 -1.8072009489 0.9263553196 0 2.8350815106 2.4649955036 -1.1224338801 0 5.0617697779 0.3395399604 1.8798718443 0 -2.4389622939 -0.2393155218 2.5046989901 0 0.3969251225 0.8413595168 1.1475436084 0 -3.558982052 1.6984906134 -1.7075357352 0 -0.9547058905 2.8867766078 1.5051845978 0 -4.7960645732 -2.6582221452 0.056626016 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3722,-.7437,-2.5465;4.5092,3.0565,1.1333;-3.3222,3.8467,.1807;1.5018,-3.1016,-.0264;-2.0162,-1.9599,1.3203;.0035,-1.0164,-.6859;-2.7493,-2.7705,.5083;-4.0509,-1.1543,1.4076;-.5848,-2.1512,1.4769;2.6219,-2.2045,-1.1978;.1895,-1.9299,.1788;3.1255,-.8997,-.6417;2.7304,.3131,-1.2122;3.9739,-.8761,.471;-.8161,.0939,-.4537;3.1543,1.5298,-.6806;4.4082,.3284,1.0169;-2.8065,-1.0023,1.8377;-1.9215,.3764,-1.2684;-.4743,1.0318,.5326;3.9827,1.5191,.4348;-2.6965,1.5154,-1.0812;-1.2286,2.18,.7328;-2.3403,2.4025,-.0727;-3.9568,-2.2441,.5928;-.407,-3.1575,1.8583;-.2289,-1.4444,2.2283;2.0961,-2.0671,-2.1407;3.4342,-2.9177,-1.3516;2.0725,.3127,-2.0719;4.2931,-1.8072,.9264;2.8351,2.465,-1.1224;5.0618,.3395,1.8799;-2.439,-.2393,2.5047;.3969,.8414,1.1475;-3.559,1.6985,-1.7075;-.9547,2.8868,1.5052;-4.7961,-2.6582,.0566; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1274 A 1124 A 1124 1658 1274 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 0.000000 2.739117 6.297169 4.557056 3.970649 2.967428 1.399356 3.587124 3.935293 2.970059 4.201842 2.346618 4.069169 3.633256 4.973876 0.000000 6.260389 2.730686 6.932182 4.960623 6.551034 4.050980 7.399904 7.967403 5.673253 3.807344 4.636573 2.429975 1.393804 2.790382 4.228133 0.000000 7.734372 2.732439 8.534438 4.615174 6.826532 4.910116 7.816123 8.596908 5.593779 3.809386 4.857948 2.429917 2.790044 1.391916 5.432344 2.428364 0.000000 4.413249 8.395819 5.150125 5.142386 1.345115 3.776925 2.213000 1.325363 2.527078 6.334590 3.548031 6.430103 6.456731 6.917891 3.227080 6.948693 7.382146 0.000000 1.758142 7.369259 4.013054 5.035717 3.488418 2.446397 3.707399 3.746786 3.963928 5.225757 3.445238 5.243431 4.652677 6.272996 1.402040 5.238332 6.729822 3.511720 0.000000 4.029243 5.412598 4.019706 4.615422 3.456606 2.430613 4.430951 4.282076 3.321957 4.801460 3.055658 4.250644 3.718993 4.840476 1.403282 3.858335 4.956626 3.358525 2.401596 0.000000 7.375154 1.768758 7.670958 5.264809 6.991077 4.849615 7.982889 8.522437 5.951473 4.287516 5.133197 2.782898 2.394898 2.395559 5.084173 1.389371 1.392054 7.376917 6.250344 4.484649 0.000000 2.712180 7.694261 2.723684 6.328925 4.278760 3.722389 4.571425 3.892998 4.944416 6.491273 4.667585 6.318353 5.560028 7.254168 2.439395 5.864552 7.502518 3.856246 1.390335 2.788599 6.849090 0.000000 4.539784 5.818153 2.732395 5.993880 4.254949 3.707766 5.183685 4.420210 4.441592 6.146294 4.382792 5.507397 4.789739 6.039346 2.435149 4.650801 5.939869 3.719895 2.781769 1.388322 5.261430 2.426330 0.000000 4.002410 6.985592 1.764622 6.712620 4.590887 4.190252 5.221558 4.215200 5.120503 6.863944 5.023206 6.411184 5.601436 7.135410 2.792560 5.596621 7.143632 3.931851 2.389635 2.393171 6.404555 1.389549 1.390803 0.000000 3.823248 10.003049 6.137558 5.560136 2.091793 4.338901 1.319885 1.364004 3.487124 6.818067 4.178679 7.313621 7.383421 8.048655 4.052798 8.150501 8.761820 2.101181 3.804381 4.781426 8.787579 4.303968 5.199539 4.964529 0.000000 5.393612 7.956669 7.769924 2.683112 2.076885 3.350573 2.731150 4.182632 1.090746 4.407047 2.164217 4.881169 5.596110 5.130409 4.010535 6.410886 6.003767 3.225420 4.955729 4.394561 6.570144 5.976533 5.516433 6.195207 3.877734 0.000000 5.280410 6.626234 6.461901 3.290214 2.069930 2.954615 3.327076 3.919829 1.091250 4.521365 2.147372 4.448050 4.866534 4.590667 3.147044 5.362200 5.110074 2.644221 4.290356 3.011111 5.453142 5.079535 4.046216 4.954887 4.148596 1.761643 0.000000 4.677763 6.541613 8.349785 2.427625 5.375988 2.756668 5.566850 7.156054 4.503500 1.088276 3.005632 2.160865 2.632396 3.430093 3.999511 4.023557 4.588500 6.402887 4.782532 4.832813 4.801378 6.076665 6.111285 6.628380 6.643809 4.842162 4.988098 0.000000 6.314190 6.559041 9.682694 2.350302 6.145257 3.978484 6.458898 8.170090 4.974023 1.091926 3.721064 2.161397 3.309545 2.789485 5.285919 4.506533 4.134660 7.265508 6.288294 5.867315 4.814318 7.570485 7.216180 7.955256 7.672112 5.011578 5.329612 1.771164 0.000000 4.593106 4.872276 6.831258 4.020845 5.778433 2.822827 6.278052 7.194135 5.072188 2.720733 3.693342 2.150443 1.082530 3.390474 3.318197 2.141816 3.872539 6.389018 4.074570 3.713078 3.374594 5.017154 4.717030 5.276107 7.070382 5.799792 5.184192 2.380909 3.578987 0.000000 7.590662 4.872860 9.513970 3.220935 6.323497 4.650361 7.120327 8.383356 4.920980 2.731867 4.172999 2.155389 3.392853 1.084497 5.623380 3.874853 2.140591 7.203007 6.943152 5.562669 3.376766 7.995318 6.813535 7.919744 8.268168 4.978240 4.719699 3.781708 2.675800 4.291277 0.000000 6.280078 2.870676 6.443562 5.827981 7.005874 4.508692 7.826573 8.180274 6.305721 4.674980 5.292186 3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5317,-.6196,2.4184;-4.8756,2.6084,-.7515;2.8706,4.1703,-.1023;-1.1985,-3.2481,-.0503;2.1135,-1.6802,-1.4878;.1083,-1.051,.6518;2.9649,-2.4472,-.7524;4.0479,-.662,-1.6215;.7034,-2.0131,-1.5914;-2.346,-2.5307,1.2146;-.025,-1.9366,-.2508;-3.0075,-1.2609,.7505;-2.7116,-.042,1.3662;-3.9074,-1.2734,-.3213;.7972,.149,.4427;-3.2838,1.1475,.9184;-4.4893,-.0964,-.7834;2.775,-.6212,-1.9881;1.9064,.5068,1.2221;.313,1.0919,-.4769;-4.1603,1.1032,-.1586;2.5502,1.7286,1.0612;.9346,2.3213,-.6492;2.0558,2.6205,.1174;4.1063,-1.7934,-.8619;.6113,-3.0131,-2.0171;.2404,-1.3124,-2.2882;-1.7915,-2.384,2.1395;-3.0723,-3.3318,1.366;-2.0158,-.0143,2.1951;-4.1513,-2.21,-.8106;-3.041,2.0889,1.3945;-5.1821,-.1127,-1.6152;2.2988,.1299,-2.5973;-.5632,.8407,-1.0623;3.4189,1.9711,1.6581;.5521,3.0315,-1.3706;5.0089,-2.1423,-.3854; 0.2088026 0.1270998 0.0950585 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= 1124 RedAO= T EigKep= 1.14D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 8.88D-07 NBFU= 1119 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= 1257 1257 1257 1257 1257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80348012195 -2653.88182797736 -0.078347855414 -2653.88169308844 0.000134888925 -2653.88237120861 -0.000678120175 -2653.88242526208 -0.000054053467 -2653.88242993905 -0.000004676971 -2653.88243088707 -0.000000948023 -2653.88243090979 -0.000000022718 -2653.88243091954 -0.000000009746 -2653.88243091972 -0.000000000179 -2653.88243091958 0.000000000140 -2653.88243091990 -0.000000000323 -2653.88243092 12 2.645858887979e+03 -1.178879736294e+04 3.725135854288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT48914.200S 2021-07-22T16:35:35.000 -101.55925 -101.55916 -101.55651 -88.86882 -14.41014 -14.34727 -14.32740 -14.31613 -10.26896 -10.24558 -10.24347 -10.24309 -10.23906 -10.23685 -10.23196 -10.22498 -10.20920 -10.19752 -10.19365 -10.19118 -10.18873 -10.18631 -10.18524 -10.18332 -10.18213 -9.47403 -9.47393 -9.47127 -7.95407 -7.23786 -7.23771 -7.23494 -7.22931 -7.22920 -7.22888 -7.22884 -7.22661 -7.22625 -5.91738 -5.91366 -5.90941 -1.08918 -0.96852 -0.91526 -0.90354 -0.89475 -0.87494 -0.85286 -0.85005 -0.83233 -0.80729 -0.77084 -0.76092 -0.75574 -0.73498 -0.72876 -0.67200 -0.63804 -0.63387 -0.62466 -0.61709 -0.61146 -0.58985 -0.56667 -0.55403 -0.52172 -0.51652 -0.50464 -0.49466 -0.48939 -0.48378 -0.46595 -0.46016 -0.45347 -0.44732 -0.44331 -0.43941 -0.43385 -0.42737 -0.42470 -0.41862 -0.41083 -0.40101 -0.39475 -0.38937 -0.38126 -0.37193 -0.36233 -0.35667 -0.34645 -0.34060 -0.33358 -0.33148 -0.32738 -0.32151 -0.32103 -0.30723 -0.30024 -0.29825 -0.28092 -0.27202 -0.26513 -0.25892 -0.24670 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0.74843 0.75143 0.75399 0.75812 0.76909 0.76969 0.77458 0.77764 0.78416 0.78610 0.78794 0.79652 0.80011 0.80228 0.80408 0.81503 0.82110 0.82136 0.82772 0.83501 0.83865 0.84710 0.85093 0.85433 0.86521 0.86788 0.87061 0.88035 0.88122 0.88820 0.89595 0.89737 0.90208 0.90881 0.91400 0.91542 0.92268 0.92985 0.93084 0.93544 0.94158 0.94457 0.95370 0.95800 0.96371 0.97163 0.97273 0.98541 0.98871 0.99612 1.00130 1.00763 1.01961 1.02118 1.02591 1.03484 1.03900 1.04359 1.04672 1.04864 1.05515 1.06190 1.06542 1.07153 1.07403 1.07549 1.08896 1.09425 1.09564 1.09773 1.10502 1.11187 1.11275 1.11691 1.12001 1.12865 1.13045 1.13237 1.13528 1.13950 1.14388 1.14565 1.14855 1.15623 1.16329 1.16546 1.17030 1.17233 1.17521 1.17786 1.17942 1.18647 1.19246 1.19802 1.20086 1.20359 1.20693 1.20894 1.21514 1.21996 1.22920 1.23239 1.23320 1.23746 1.23826 1.24294 1.24648 1.25306 1.25391 1.25874 1.26099 1.26696 1.27209 1.27637 1.28058 1.28186 1.28870 1.29353 1.29851 1.29907 1.30412 1.30697 1.31302 1.31984 1.32313 1.32891 1.32993 1.34006 1.34133 1.34435 1.34984 1.35257 1.35830 1.36070 1.36692 1.37007 1.37259 1.37703 1.38354 1.38785 1.39100 1.39325 1.40130 1.40416 1.41228 1.41429 1.41568 1.42582 1.42938 1.43935 1.44106 1.44351 1.44878 1.45734 1.45924 1.46394 1.46847 1.47351 1.47896 1.48420 1.49335 1.49572 1.50542 1.51097 1.51287 1.51595 1.52304 1.52685 1.53063 1.53436 1.54147 1.55996 1.56491 1.57529 1.58353 1.59041 1.59204 1.60015 1.61003 1.62426 1.62504 1.63180 1.63806 1.64596 1.65086 1.65377 1.66917 1.67394 1.68724 1.68976 1.69375 1.69940 1.70561 1.71123 1.71564 1.72001 1.72324 1.73060 1.73635 1.74559 1.74993 1.76270 1.76901 1.77629 1.78271 1.79287 1.80602 1.81640 1.82275 1.83004 1.84215 1.85168 1.85588 1.87142 1.87522 1.88490 1.89192 1.89938 1.90888 1.91311 1.92416 1.92675 1.93678 1.94382 1.95183 1.96221 1.96763 1.97283 1.97823 1.98337 1.99078 2.00026 2.00556 2.00762 2.01708 2.02435 2.03281 2.03498 2.03959 2.04292 2.05989 2.06480 2.06742 2.07542 2.08139 2.09329 2.09998 2.10159 2.10472 2.11214 2.11506 2.12341 2.12716 2.13578 2.14040 2.14897 2.15685 2.16672 2.17037 2.18585 2.19314 2.20141 2.20261 2.20473 2.20813 2.20972 2.21998 2.22837 2.23349 2.24310 2.24638 2.25420 2.26395 2.26810 2.28584 2.28960 2.29935 2.30823 2.30837 2.31557 2.32982 2.33549 2.35038 2.36163 2.36898 2.38120 2.38532 2.39048 2.40190 2.40571 2.42050 2.42499 2.43005 2.43324 2.43756 2.45032 2.46244 2.46525 2.48000 2.48855 2.50918 2.52127 2.52838 2.53102 2.53462 2.55110 2.56895 2.57178 2.57837 2.58233 2.58724 2.61643 2.62172 2.63479 2.64201 2.64809 2.66843 2.67630 2.68268 2.69092 2.70336 2.72695 2.73281 2.74751 2.75760 2.77390 2.78242 2.78773 2.79811 2.80257 2.80854 2.81095 2.81974 2.82640 2.83330 2.83902 2.85161 2.85531 2.86396 2.87044 2.87990 2.88225 2.88538 2.89546 2.89951 2.90631 2.90910 2.91314 2.91542 2.92631 2.93508 2.93826 2.94564 2.94738 2.96204 2.96317 2.97513 2.97706 2.98983 2.99104 3.00263 3.00423 3.01799 3.02168 3.03097 3.04738 3.05541 3.06304 3.07777 3.07990 3.08406 3.08938 3.10975 3.11360 3.12653 3.12957 3.13814 3.14922 3.16150 3.16660 3.17099 3.17874 3.18112 3.19748 3.20524 3.20648 3.21222 3.22196 3.23164 3.24155 3.24419 3.25336 3.25679 3.26559 3.27422 3.27642 3.28318 3.29865 3.30021 3.30309 3.30919 3.31546 3.32338 3.32446 3.33249 3.33257 3.34952 3.35883 3.36260 3.37655 3.38379 3.39330 3.40104 3.40703 3.41203 3.41495 3.42362 3.42698 3.44196 3.45136 3.45345 3.47109 3.47835 3.48123 3.48816 3.50346 3.51413 3.51743 3.52961 3.53146 3.54972 3.56442 3.56642 3.57417 3.58271 3.59129 3.59927 3.61084 3.62051 3.62354 3.63539 3.63929 3.65013 3.65515 3.66240 3.67123 3.67241 3.68276 3.68404 3.69276 3.72036 3.72807 3.73691 3.75548 3.76084 3.77552 3.79072 3.80026 3.82535 3.82800 3.83814 3.85215 3.86255 3.86892 3.88301 3.88545 3.89403 3.90842 3.92243 3.93152 3.94559 3.96261 3.98722 3.99088 4.00392 4.02092 4.02343 4.05150 4.06844 4.07690 4.08719 4.10024 4.12008 4.12994 4.13909 4.17113 4.17655 4.18842 4.19109 4.19670 4.20302 4.21224 4.21976 4.22387 4.24042 4.24892 4.26465 4.27067 4.27637 4.28422 4.28805 4.29580 4.30234 4.30733 4.33554 4.33967 4.34812 4.35322 4.36773 4.37882 4.38077 4.39218 4.39614 4.40702 4.42112 4.42581 4.43126 4.43766 4.44838 4.45586 4.45738 4.48063 4.48356 4.48844 4.49622 4.51965 4.52260 4.54078 4.54404 4.55164 4.56126 4.58203 4.59067 4.59704 4.61122 4.61664 4.62555 4.64170 4.65789 4.66659 4.67461 4.70064 4.71939 4.72856 4.74062 4.75681 4.77411 4.78009 4.80786 4.81692 4.84788 4.86003 4.87025 4.87703 4.88583 4.91263 4.92356 4.93953 4.94718 4.96467 4.98715 4.98998 5.02018 5.03707 5.06575 5.09911 5.10146 5.12406 5.14328 5.15732 5.16359 5.19087 5.19608 5.20319 5.20973 5.23496 5.24397 5.25135 5.26127 5.26699 5.27671 5.27860 5.30479 5.31573 5.33400 5.35871 5.39492 5.41853 5.43656 5.44210 5.45277 5.50484 5.51728 5.56978 5.57183 5.65392 5.71214 5.76890 5.78251 5.81645 5.83060 5.84274 5.85058 5.86266 5.87695 5.88691 5.93857 5.96012 6.01154 6.07735 6.07952 6.13514 6.18187 6.19008 6.21689 6.39092 6.50325 6.54856 6.59020 6.67440 7.10769 7.11733 7.12827 7.14432 7.15491 7.15704 7.18119 7.18810 7.19235 7.20251 7.21762 7.22192 7.24306 7.27491 7.27750 7.28836 7.30112 7.30796 7.31025 7.31345 7.32528 7.34095 7.35632 7.36922 7.37645 7.37966 7.38678 7.40891 7.42623 7.43256 7.43698 7.44268 7.45619 7.46638 7.48824 7.49758 7.50383 7.55668 7.56453 7.58172 7.59743 7.61928 7.62445 7.63469 7.64571 7.66747 7.68138 7.74137 7.78541 7.79064 7.84813 7.85409 7.86263 7.87575 7.88973 7.89212 7.90683 7.93847 7.94413 7.95279 7.95883 7.96121 7.96707 7.97923 7.98192 8.02362 8.09049 8.11083 8.12218 8.17342 8.24043 8.25242 8.27572 8.28651 8.29324 8.31678 8.39203 8.41880 8.42533 8.42862 8.45516 8.56417 8.59031 8.65036 9.34889 9.37438 10.03451 10.04019 10.11485 10.18661 10.45028 10.49494 10.49872 10.51095 10.54188 10.56400 10.57770 10.66269 10.70618 10.78740 10.81740 10.90842 10.97414 11.08891 11.18154 11.27702 11.35370 11.49350 12.28967 17.55023 17.97501 18.00475 23.95972 24.02320 24.36585 24.44133 24.91608 24.95992 24.96522 24.98266 25.00304 25.01413 25.15120 25.34526 25.36566 25.40277 25.40590 25.78080 25.78811 26.06759 26.09057 26.35295 26.84892 27.06379 27.24288 28.12408 28.18709 28.63402 36.17756 36.22097 36.32334 36.40943 189.60987 216.04840 216.05634 216.14131 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.713860 -0.466469 -0.524872 -0.606769 0.017483 -0.497637 -0.781751 -0.907643 0.183937 -0.596433 0.702173 1.289544 -0.313093 -0.413449 0.561480 -0.706834 -0.980129 0.366697 0.443634 -0.031993 1.326897 -0.572838 -0.727783 1.149087 0.417407 0.175014 0.202716 0.171748 0.197770 0.156224 0.159905 0.160281 0.167029 0.258138 0.184444 0.170757 0.170201 0.208991 -0.00000 -5.6522 -2.6994 -2.7155 6.8271 -196.0334 -182.5491 -164.8582 12.4795 3.5997 3.6503 -14.8865 -1.4022 16.2887 12.4795 3.5997 3.6503 -25.9097 -15.0173 -18.5319 -36.5123 -76.5917 38.5244 -18.3413 -3.9421 1.3065 3.7504 -9246.7936 -4983.4784 -1511.6063 162.4046 361.4053 53.5776 -35.7135 31.5460 -8.0065 -2310.7926 -1778.8067 -1005.7532 25.9782 -20.5417 20.0366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 PAULAPLA 2021-07-22T00:00:00.000 0 Single Point imibenconazole_cisCONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8824309 RMSD=5.223e-09 Dipole=2.2740974,-0.8828328,1.1240636 Quadrupole=-9.2341692,-2.7497297,11.9838989,-10.097795,1.481741,-3.6536601 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.3721978036 -0.7436969118 -2.546481549 0 4.509241378 3.0564658881 1.1332544323 0 -3.3222216317 3.8466562666 0.1806852315 0 1.5018489081 -3.1015695864 -0.026437642 0 -2.0162405233 -1.9599203833 1.3203226629 0 0.0034905928 -1.0163638469 -0.6859341868 0 -2.7493417626 -2.7704900466 0.5082591176 0 -4.0508973673 -1.154253109 1.4076301751 0 -0.5848423777 -2.1512381045 1.4769181773 0 2.6218537137 -2.2045109852 -1.1978146285 0 0.1894709949 -1.9298738084 0.1787601435 0 3.1254587261 -0.8997263333 -0.6416841547 0 2.7303610051 0.3130913537 -1.2122382089 0 3.9738650496 -0.8761307909 0.4710363953 0 -0.8160621356 0.0938613904 -0.4537078038 0 3.1543050764 1.5297660828 -0.6805767273 0 4.4081785241 0.3283770314 1.0168964053 0 -2.8065087669 -1.0022652656 1.8377267183 0 -1.9215453633 0.3763934682 -1.2684467994 0 -0.4743263157 1.0317513351 0.5325873846 0 3.9826865165 1.5191378128 0.4347805807 0 -2.6965324327 1.5154058786 -1.0811549096 0 -1.2285595024 2.1800039514 0.7328024544 0 -2.3403244571 2.402504963 -0.0726822635 0 -3.9567539369 -2.244085233 0.592824012 0 -0.4069736305 -3.1575248495 1.8583319194 0 -0.2289287554 -1.4443872284 2.2282602759 0 2.0960773842 -2.067070012 -2.1406905273 0 3.434242506 -2.917732412 -1.3515708685 0 2.0725073458 0.312729608 -2.0719466752 0 4.2931243103 -1.8072009489 0.9263553196 0 2.8350815106 2.4649955036 -1.1224338801 0 5.0617697779 0.3395399604 1.8798718443 0 -2.4389622939 -0.2393155218 2.5046989901 0 0.3969251225 0.8413595168 1.1475436084 0 -3.558982052 1.6984906134 -1.7075357352 0 -0.9547058905 2.8867766078 1.5051845978 0 -4.7960645732 -2.6582221452 0.056626016