Gaussian 16 GINC-BELVIS5 APULGAR Optimization triadimefon CONF26 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 77 77 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17ClN3O2)] C1[X(C14H17ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 1 1 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.31,.7201,.4026;-.275,-.5782,-.8124;-3.2296,-.2838,-1.1197;-1.3719,1.169,.2692;-1.6835,1.9927,-.7392;-1.1803,3.2264,.9799;-2.8724,-2.3206,.1079;-2.5396,-.9268,-.3718;-1.2351,-.2794,.1429;-1.6334,-3.2192,.1522;-3.4427,-2.1574,1.5283;-3.9257,-2.9423,-.8036;1.0321,-.2727,-.4868;-1.0546,1.9524,1.2948;1.6765,-.9082,.5632;1.6909,.6638,-1.265;-1.5697,3.2244,-.2862;2.9985,-.5989,.8395;3.0167,.9682,-.9958;3.6584,.3377,.0583;-.9772,-.6178,1.1501;-1.9342,-4.21,.4951;-1.1756,-3.3361,-.8303;-.8711,-2.8668,.8485;-2.7241,-1.7162,2.2213;-3.7065,-3.1418,1.9177;-4.3436,-1.5426,1.5335;-3.5642,-3.0431,-1.8281;-4.8514,-2.3676,-.8238;-4.1684,-3.9421,-.4415;-.7387,1.5514,2.2456;1.1666,-1.6524,1.1626;1.1801,1.1489,-2.0871;-1.7793,4.0881,-.8971;3.5066,-1.0951,1.6551;3.5361,1.6955,-1.6048;-1.9931,1.6529,-1.6456; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600261/Gau-1605164.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600261/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 triadimefon CONF26 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 37 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7299 1.387 1.3813 1.2037 1.3388 1.4603 1.329 1.3173 1.0162 1.3183 1.3245 1.5112 1.5312 1.5393 1.5254 1.5446 1.0933 1.0907 1.0902 1.0909 1.0915 1.091 1.0907 1.091 1.0897 1.0907 1.3862 1.3844 1.0791 1.3855 1.0831 1.3866 1.0826 1.0785 1.3867 1.0815 1.3858 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 5 5 9 4 4 17 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 37 37 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 116.4236 124.5327 105.9145 128.9768 107.2213 122.4783 130.2165 104.7705 111.8568 106.0653 109.7724 109.5917 109.6868 109.8007 124.3091 117.8634 117.8245 109.7582 105.3531 113.866 111.4312 104.4431 112.1158 108.6045 112.1248 113.226 107.5559 106.5904 108.4457 112.6266 108.8604 111.7286 107.2984 108.2344 107.8941 111.7124 112.4971 109.1963 108.2273 107.5083 107.4934 121.1324 117.8659 120.9801 111.2522 122.0531 126.6946 119.4858 121.0247 119.4843 119.6235 120.3561 120.0165 110.8261 122.4934 126.68 119.5035 119.7553 120.7394 119.3763 119.8352 120.7879 119.4381 119.5336 121.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 13 13 9 9 9 9 14 14 5 5 5 14 14 14 5 5 9 9 4 4 37 37 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 5 5 9 9 9 9 9 9 14 14 14 14 17 17 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 37 17 37 2 8 21 2 8 21 6 31 6 31 6 34 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 69.035 -170.8833 -47.6265 64.3943 -117.2814 -173.1129 9.905 -1.1506 -178.1327 57.4812 -58.8284 179.9237 -112.5583 131.1321 9.8842 1.271 -178.68 172.75 -7.201 0.6669 -179.1037 177.3325 -2.4381 -0.862 179.0863 0.1045 179.8632 139.7943 -40.8529 -100.7676 78.5852 17.7953 -162.8519 -179.4833 -60.7702 62.3331 63.1776 -178.1093 -55.006 -57.4352 61.2779 -175.6188 -61.5323 179.5992 60.5431 59.3798 -59.4888 -178.5448 179.9235 61.0549 -58.0011 61.9603 -59.9993 -179.2548 -61.3237 176.7167 57.4611 178.1902 56.2306 -63.025 -87.323 31.6486 148.3114 93.2817 -147.7467 -31.0839 178.4289 -0.7466 0.1567 -179.0187 -178.0531 1.2307 0.2739 179.5577 -0.252 -179.7548 178.9362 -0.5665 -0.6017 179.6868 -179.888 0.4006 -179.8718 -0.0819 -0.374 179.4159 -179.6991 0.5112 0.0095 -179.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1713.2227157210 37 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= 550 RedAO= T EigKep= 1.14D-06 NBF= 550 NBsUse= 550 1.00D-06 EigRej= -1.00D+00 NBFU= 550 Berny optimization. local minimum Step number 30 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00293 0.00394 0.00428 0.00537 0.01021 0.01368 0.01934 0.02100 0.02258 0.02268 0.02271 0.02273 0.02274 0.02275 0.02278 0.02283 0.02436 0.02608 0.02749 0.02875 0.03105 0.03261 0.03561 0.04734 0.05117 0.05265 0.05423 0.05521 0.05742 0.05769 0.05797 0.06466 0.07056 0.08498 0.10133 0.12447 0.14242 0.15467 0.15573 0.15757 0.15883 0.15977 0.15989 0.15998 0.16001 0.16002 0.16008 0.16041 0.16065 0.16110 0.16321 0.17081 0.17343 0.20068 0.20585 0.22046 0.22121 0.23073 0.23343 0.23673 0.24304 0.25004 0.26170 0.27538 0.28137 0.28537 0.29930 0.30310 0.30791 0.31751 0.34102 0.34664 0.34698 0.34704 0.34718 0.34734 0.34789 0.34799 0.34840 0.34973 0.35618 0.35692 0.35778 0.35838 0.35984 0.36135 0.36178 0.40438 0.43637 0.43904 0.45575 0.46095 0.47248 0.48033 0.48353 0.48959 0.50911 0.51359 0.51717 0.52601 0.59713 0.61500 0.63953 1.02260 -2.77135663e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.33249 2.64762 2.64956 2.29088 2.56371 2.79257 2.53359 2.50961 1.92740 2.51489 2.52677 2.86708 2.91691 2.93027 2.89846 2.93959 2.05908 2.06523 2.06444 2.06391 2.06518 2.06575 2.06575 2.06546 2.06364 2.06468 2.62737 2.62438 2.03915 2.63100 2.04703 2.63290 2.04699 2.03883 2.63148 2.04560 2.62932 2.04568 2.02743 2.15996 1.84761 2.25805 1.87025 2.10109 2.30237 1.83104 1.92725 1.86824 1.90747 1.91812 1.92438 1.91758 2.17658 2.05136 2.05510 1.92185 1.83367 1.97867 1.94265 1.81948 1.97013 1.89269 1.94306 1.96803 1.88953 1.87551 1.89235 1.96581 1.89032 1.94047 1.87865 1.89664 1.88952 1.93939 1.94538 1.90754 1.88865 1.89083 1.89061 2.10566 2.05333 2.12356 1.94092 2.12911 2.21315 2.08073 2.09950 2.10290 2.08217 2.09137 2.10963 1.93434 2.13829 2.21055 2.07844 2.09989 2.10481 2.07727 2.10119 2.10472 2.07932 2.07970 2.12416 1.23173 -2.95792 -0.79888 1.16243 -2.01676 -2.99026 0.28195 -0.03252 -3.04350 1.06381 -0.96243 -3.09136 -1.84827 2.40868 0.27975 0.03030 -3.10782 2.97396 -0.16415 0.02437 -3.11386 3.01439 -0.12383 -0.01564 3.12227 -0.00580 3.13225 2.31689 -0.80620 -1.87877 1.28132 0.19715 -2.92595 -3.11694 -1.03996 1.09150 1.10911 -3.09710 -0.96564 -1.00725 1.06973 -3.08200 -1.09583 3.11163 1.03770 0.99755 -1.07817 3.13108 3.11799 1.04226 -1.03167 1.07048 -1.03764 -3.12690 -1.05100 3.12406 1.03480 3.11551 1.00738 -1.08188 -1.41920 0.66047 2.69951 1.70524 -2.49827 -0.45923 3.10792 -0.02328 0.00546 -3.12575 -3.10230 0.03312 0.00128 3.13670 -0.00578 -3.13642 3.12540 -0.00524 -0.00751 3.13760 3.14032 0.00225 -3.13893 -0.00051 -0.00832 3.13010 -3.13754 0.00722 0.00052 -3.13790 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -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 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00003 -0.00003 0.00029 0.00032 -0.00005 0.00009 -0.00001 0.00013 0.00028 0.00024 0.00022 0.00025 0.00021 0.00019 -0.00006 0.00008 -0.00003 0.00011 0.00008 0.00004 -0.00005 -0.00009 0.00010 -0.00004 -0.00011 -0.00007 0.00020 0.00001 0.00027 0.00008 0.00021 0.00002 -0.00013 -0.00015 -0.00017 -0.00017 -0.00019 -0.00021 -0.00014 -0.00015 -0.00018 0.00030 0.00025 0.00028 0.00038 0.00033 0.00036 0.00035 0.00030 0.00033 0.00005 0.00006 0.00005 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00016 -0.00012 -0.00008 0.00002 0.00006 0.00009 0.00005 0.00006 0.00002 0.00003 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00007 0.00002 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00003 -0.00001 -0.00001 -0.00000 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00011 0.00000 0.00004 -0.00004 -0.00002 -0.00010 0.00014 0.00004 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00007 -0.00001 -0.00003 0.00004 -0.00007 0.00002 0.00005 -0.00000 -0.00004 -0.00002 0.00003 -0.00000 0.00004 0.00002 -0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00005 0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00010 -0.00003 0.00009 0.00004 0.00006 -0.00007 0.00005 -0.00008 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00000 0.00008 -0.00008 0.00009 -0.00008 -0.00017 -0.00005 -0.00005 0.00007 -0.00018 -0.00000 0.00022 0.00009 -0.00006 0.00008 -0.00006 0.00007 -0.00006 0.00008 0.00017 0.00018 0.00019 0.00021 0.00022 0.00023 0.00020 0.00021 0.00022 0.00022 0.00019 0.00019 0.00020 0.00017 0.00017 0.00020 0.00017 0.00017 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 -0.00002 -0.00001 -0.00008 -0.00015 -0.00014 -0.00005 -0.00005 -0.00000 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 0.00004 0.00003 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00010 -0.00000 -0.00007 0.00002 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 -0.00007 -0.00006 0.00038 0.00036 0.00001 0.00002 0.00004 0.00005 0.00024 0.00028 0.00023 0.00020 0.00024 0.00019 0.00003 -0.00001 0.00006 0.00002 -0.00009 -0.00001 -0.00009 -0.00001 -0.00008 -0.00004 0.00010 0.00002 0.00014 0.00009 0.00020 0.00015 0.00015 0.00010 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00006 0.00006 0.00004 0.00052 0.00044 0.00047 0.00058 0.00050 0.00053 0.00055 0.00047 0.00050 0.00013 0.00013 0.00012 0.00009 0.00009 0.00008 0.00006 0.00006 0.00005 -0.00011 -0.00014 -0.00009 -0.00006 -0.00009 -0.00005 -0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 3.33249 2.64766 2.64958 2.29088 2.56368 2.79256 2.53360 2.50961 1.92741 2.51490 2.52679 2.86710 2.91688 2.93027 2.89848 2.93960 2.05906 2.06523 2.06443 2.06391 2.06518 2.06575 2.06575 2.06546 2.06364 2.06468 2.62737 2.62437 2.03915 2.63099 2.04703 2.63290 2.04699 2.03883 2.63148 2.04560 2.62932 2.04568 2.02744 2.15996 1.84763 2.25803 1.87026 2.10112 2.30232 1.83105 1.92730 1.86819 1.90748 1.91817 1.92434 1.91755 2.17657 2.05139 2.05509 1.92184 1.83364 1.97866 1.94266 1.81949 1.97016 1.89268 1.94303 1.96806 1.88955 1.87552 1.89234 1.96591 1.89032 1.94040 1.87867 1.89659 1.88953 1.93937 1.94539 1.90754 1.88866 1.89083 1.89061 2.10566 2.05333 2.12356 1.94090 2.12911 2.21317 2.08074 2.09949 2.10291 2.08216 2.09138 2.10962 1.93433 2.13828 2.21057 2.07843 2.09989 2.10481 2.07727 2.10119 2.10472 2.07932 2.07970 2.12416 1.23167 -2.95799 -0.79895 1.16280 -2.01640 -2.99025 0.28197 -0.03249 -3.04345 1.06405 -0.96215 -3.09113 -1.84806 2.40892 0.27994 0.03032 -3.10783 2.97402 -0.16413 0.02428 -3.11387 3.01430 -0.12385 -0.01572 3.12223 -0.00570 3.13227 2.31703 -0.80611 -1.87857 1.28147 0.19730 -2.92585 -3.11691 -1.03993 1.09151 1.10914 -3.09706 -0.96562 -1.00719 1.06979 -3.08195 -1.09531 3.11207 1.03816 0.99814 -1.07767 3.13161 3.11854 1.04274 -1.03117 1.07062 -1.03751 -3.12678 -1.05091 3.12415 1.03488 3.11557 1.00744 -1.08183 -1.41931 0.66033 2.69942 1.70518 -2.49836 -0.45928 3.10792 -0.02328 0.00547 -3.12572 -3.10231 0.03312 0.00126 3.13669 -0.00578 -3.13641 3.12539 -0.00524 -0.00750 3.13761 3.14032 0.00225 -3.13893 -0.00051 -0.00833 3.13008 -3.13755 0.00722 0.00051 -3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001249 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.221282e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 37 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7635 1.4011 1.4021 1.2123 1.3567 1.4778 1.3407 1.328 1.0199 1.3308 1.3371 1.5172 1.5436 1.5506 1.5338 1.5556 1.0896 1.0929 1.0925 1.0922 1.0928 1.0931 1.0931 1.093 1.092 1.0926 1.3903 1.3888 1.0791 1.3923 1.0832 1.3933 1.0832 1.0789 1.3925 1.0825 1.3914 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 5 5 9 4 4 17 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 37 37 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 116.1634 123.7565 105.8604 129.3767 107.1577 120.3834 131.916 104.9107 110.4234 107.0423 109.2901 109.9001 110.2587 109.869 124.709 117.5343 117.7487 110.1141 105.0616 113.3694 111.3055 104.2484 112.88 108.4431 111.329 112.76 108.2624 107.459 108.4238 112.6327 108.3072 111.1805 107.6387 108.6696 108.2618 111.1188 111.4622 109.294 108.2117 108.3366 108.324 120.6454 117.647 121.6713 111.2067 121.9889 126.804 119.2173 120.2926 120.4875 119.2994 119.8268 120.8729 110.8296 122.5148 126.6552 119.0857 120.3146 120.5967 119.0186 120.3894 120.5917 119.1362 119.1579 121.7056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 9 9 9 9 14 14 5 5 5 14 14 14 5 5 9 9 4 4 37 37 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 5 5 9 9 9 9 9 9 14 14 14 14 17 17 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 37 17 37 2 8 21 2 8 21 6 31 6 31 6 34 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 70.5729 -169.4762 -45.7727 66.6022 -115.5518 -171.3293 16.1543 -1.8634 -174.3797 60.9519 -55.1432 -177.1218 -105.8978 138.0071 16.0284 1.7359 -178.065 170.3956 -9.4053 1.3962 -178.4108 172.7119 -7.0952 -0.8959 178.8931 -0.3323 179.4649 132.7481 -46.1921 -107.6456 73.4142 11.2957 -167.6444 -178.5878 -59.5856 62.5381 63.5472 -177.4506 -55.3269 -57.7112 61.291 -176.5853 -62.7865 178.2835 59.4556 57.1556 -61.7744 179.3978 178.6474 59.7174 -59.1104 61.3342 -59.4525 -179.1584 -60.2177 178.9955 59.2896 178.5053 57.7186 -61.9874 -81.3143 37.8422 154.6707 97.7032 -143.1403 -26.3118 178.0707 -1.334 0.3127 -179.092 -177.749 1.8974 0.0736 179.7199 -0.3313 -179.7038 179.0722 -0.3003 -0.4305 179.7713 179.9269 0.1287 -179.8476 -0.0291 -0.4768 179.3416 -179.7678 0.4138 0.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422869164 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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0.000000 7.927877 3.024825 2.193216 2.068936 1.019936 3.192797 4.334429 2.827686 2.731818 5.177950 5.018897 4.943675 3.945120 3.115896 5.153008 4.066737 2.147943 6.220119 5.356685 6.286490 3.724619 6.201523 5.123147 5.254395 5.070219 6.070641 4.862356 4.888834 4.803785 6.013629 4.100830 5.463339 3.472491 2.595745 7.177990 5.815052 0.000000 C14H17ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.4714,-.8175,.2513;-.3185,-.3929,-.8687;-3.0694,.6374,-1.1302;-.9029,1.5252,.3764;-1.0881,2.4783,-.5711;-.0674,3.4222,1.1263;-3.3127,-1.4119,.1376;-2.5989,-.1669,-.3548;-1.1501,.0855,.1523;-2.3826,-2.6399,.0408;-3.6999,-1.1584,1.6175;-4.5773,-1.636,-.7011;1.0458,-.49,-.5603;-.2589,2.1308,1.3843;1.4947,-1.4015,.3888;1.9254,.3198,-1.2668;-.5937,3.6122,-.0881;2.86,-1.5012,.6427;3.2931,.2175,-1.0216;3.7416,-.6894,-.0664;-.954,-.3741,1.1205;-2.9356,-3.52,.3785;-2.0589,-2.8131,-.9881;-1.4953,-2.5486,.6711;-2.8287,-1.0159,2.2617;-4.244,-2.0326,1.9847;-4.3511,-.2853,1.7115;-4.329,-1.7907,-1.7542;-5.2582,-.785,-.6324;-5.0993,-2.524,-.3369;.0478,1.5961,2.27;.79,-2.0326,.9164;1.5433,1.0166,-2.003;-.6348,4.5419,-.634;3.2294,-2.2082,1.3745;3.9948,.8375,-1.5648;-1.6375,2.2756,-1.4063; 0.4942961 0.1811653 0.1480129 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= 566 565 565 566 566 MxSgAt= 37 MxSgA2= 37. 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= 550 RedAO= T EigKep= 1.23D-06 NBF= 550 NBsUse= 550 1.00D-06 EigRej= -1.00D+00 NBFU= 550 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 -2.17328374e+00 1.67889527e+00 5.07283898e-01 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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014190231 0.003347549 0.002928015 -0.004688094 -0.006245364 -0.009800635 -0.007128072 0.006830240 -0.008965197 -0.000609079 -0.008209525 0.003792471 -0.004416069 -0.000334041 -0.015499759 0.002302370 0.012449393 0.008664780 -0.000014929 -0.001478052 -0.000718579 0.002106361 -0.005151526 0.004481621 -0.002355452 -0.004383421 0.006970966 0.005182050 -0.003584744 0.001119190 -0.002091209 0.001005610 0.005874821 -0.004194248 -0.003037213 -0.002709083 0.008671994 0.001849873 0.002153029 0.004343467 -0.004235299 0.015105689 -0.002209988 -0.004303014 0.003093194 -0.001393889 0.002293900 -0.004420247 -0.002674858 0.013578456 -0.007851566 0.001571177 -0.002837201 0.004350840 0.001569515 0.003766802 -0.003401280 -0.007021474 -0.001596096 -0.001539633 -0.000180281 -0.000042980 -0.001243115 -0.001013263 -0.001386487 0.000534062 0.000405639 0.001061589 -0.001532768 0.000934883 0.001489997 0.000232338 0.001340965 0.000617399 0.000718543 -0.000204661 -0.001794866 0.000027632 -0.001274146 0.001190881 -0.000851831 0.001160382 0.000923124 -0.001388339 -0.000399207 0.002155072 0.000134209 -0.000175002 -0.001455378 0.001024175 0.000079845 -0.000436372 -0.000103913 -0.001304899 0.000017547 -0.000687329 -0.001495787 -0.000369971 -0.000065346 -0.000144283 0.000140054 -0.000344372 0.000967798 -0.000119341 0.000460018 0.000987864 0.000475897 -0.000136570 -0.000825650 -0.002192491 -0.000406032 0.015499759 0.004446853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.74668328295 -1318.74669035080 -0.000007067850 -1318.74669037510 -0.000000024304 -1318.74669045256 -0.000000077458 -1318.74669045672 -0.000000004159 -1318.74669045764 -0.000000000919 -1318.74669045763 0.000000000006 -1318.74669045789 -0.000000000260 -1318.74669045772 0.000000000176 -1318.74669046 9 1.313972800286e+03 -6.471773264357e+03 2.138216643417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414916911 LenY= 1414591441 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) PT186660.400S 2024-12-24T00:51:45.000 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.332649 0.118529 -0.289767 0.381016 -0.058665 -0.169668 0.616901 0.274001 -1.031298 -0.612155 -0.578031 -0.570223 -0.261063 0.146272 0.550976 -0.608277 0.029152 -0.939519 -0.592978 0.889043 0.248272 0.177318 0.177366 0.159902 0.162103 0.180712 0.174991 0.164582 0.168674 0.164915 0.221561 0.178851 0.173974 0.223016 0.188055 0.188590 0.420224 1.00000 -101.56916 -19.19935 -19.16843 -14.48035 -14.47116 -14.37330 -10.33318 -10.31105 -10.31052 -10.31031 -10.26300 -10.25673 -10.21714 -10.20792 -10.20724 -10.20649 -10.20526 -10.17923 -10.17507 -10.16710 -9.48372 -7.24825 -7.23861 -7.23824 -1.18130 -1.12201 -1.09913 -0.98267 -0.94233 -0.91286 -0.86265 -0.84711 -0.80185 -0.78526 -0.74555 -0.72398 -0.70666 -0.70530 -0.69881 -0.67899 -0.65409 -0.64075 -0.60712 -0.58102 -0.58028 -0.56764 -0.53839 -0.53534 -0.51225 -0.51018 -0.50271 -0.49709 -0.48633 -0.47641 -0.46820 -0.45655 -0.45161 -0.44323 -0.42724 -0.41516 -0.40345 -0.40191 -0.40014 -0.39751 -0.38920 -0.38125 -0.37486 -0.36450 -0.36035 -0.35693 -0.35198 -0.35017 -0.33990 -0.33269 -0.30006 -0.28946 -0.26616 -0.09376 -0.06983 -0.04631 -0.04136 -0.02399 -0.01212 -0.00177 0.00269 0.00389 0.01327 0.02153 0.02539 0.02618 0.02815 0.03237 0.04080 0.04206 0.04620 0.04924 0.05231 0.05441 0.05759 0.06270 0.06588 0.07164 0.07258 0.07593 0.08222 0.08564 0.08870 0.09207 0.09545 0.10162 0.10302 0.10657 0.11080 0.11210 0.11652 0.12001 0.12115 0.12383 0.12408 0.12943 0.13090 0.13435 0.14184 0.14208 0.14496 0.15219 0.15265 0.15804 0.16316 0.16547 0.16801 0.17091 0.17645 0.17992 0.18230 0.18434 0.18516 0.19063 0.19314 0.19676 0.19894 0.20324 0.20338 0.20507 0.20924 0.20950 0.21216 0.21651 0.22136 0.22259 0.22388 0.22762 0.23085 0.23163 0.23579 0.23740 0.24014 0.24439 0.24697 0.24916 0.25427 0.25666 0.25830 0.26091 0.26625 0.26980 0.27667 0.27992 0.28695 0.29376 0.29598 0.29876 0.29918 0.30551 0.30962 0.31334 0.32088 0.32256 0.32434 0.32696 0.33590 0.34062 0.34378 0.34521 0.34810 0.36289 0.36688 0.37224 0.38136 0.38251 0.39100 0.39984 0.40557 0.41637 0.42031 0.42941 0.43314 0.43751 0.44335 0.44937 0.45508 0.46166 0.46968 0.47832 0.49169 0.49378 0.50616 0.51559 0.52070 0.52779 0.53714 0.53742 0.54651 0.54972 0.56109 0.57270 0.57914 0.58052 0.58667 0.58850 0.59218 0.59930 0.60693 0.61239 0.61725 0.62229 0.62920 0.64063 0.64427 0.64765 0.65363 0.65910 0.66214 0.67376 0.67498 0.67695 0.68530 0.69078 0.69674 0.70131 0.70810 0.71469 0.71805 0.72055 0.72805 0.73033 0.74673 0.75007 0.75437 0.75753 0.76604 0.77015 0.78164 0.78566 0.79573 0.81218 0.81504 0.82738 0.83246 0.83797 0.84417 0.84674 0.85017 0.85327 0.85470 0.86209 0.87436 0.88308 0.88827 0.88998 0.89312 0.90571 0.92081 0.92871 0.92994 0.94015 0.95132 0.96978 0.98009 0.98481 0.99029 0.99411 1.00693 1.01665 1.02813 1.04195 1.05499 1.05887 1.06106 1.07805 1.08759 1.09875 1.11396 1.12038 1.13389 1.13675 1.14681 1.15554 1.18526 1.19285 1.19906 1.20773 1.22391 1.23489 1.25294 1.27516 1.28546 1.28871 1.29684 1.30851 1.32418 1.32985 1.34460 1.35919 1.37951 1.38297 1.41027 1.41851 1.42864 1.45141 1.46255 1.46462 1.48157 1.48992 1.50109 1.50441 1.51264 1.51833 1.53245 1.54115 1.55191 1.55852 1.56016 1.58019 1.58809 1.59238 1.60056 1.60527 1.60999 1.61610 1.62599 1.64218 1.65170 1.65513 1.66084 1.66674 1.67103 1.68410 1.69004 1.70340 1.71589 1.71911 1.72504 1.73706 1.74839 1.75418 1.76386 1.76998 1.77301 1.77901 1.78637 1.79715 1.81289 1.82558 1.83759 1.84345 1.84798 1.86497 1.88199 1.89881 1.90928 1.91317 1.92119 1.93144 1.94965 1.95832 1.96947 1.98724 1.99183 2.01525 2.01950 2.02540 2.03715 2.04466 2.04708 2.06807 2.07144 2.08367 2.09747 2.11694 2.13275 2.16130 2.17927 2.20138 2.21344 2.22817 2.23915 2.25473 2.26749 2.27323 2.28325 2.28611 2.29200 2.31386 2.32719 2.38021 2.38459 2.39571 2.39804 2.41540 2.42674 2.43151 2.43252 2.45900 2.47234 2.50360 2.51770 2.52081 2.52578 2.53456 2.54293 2.54956 2.55412 2.57797 2.57968 2.58701 2.59488 2.59979 2.61807 2.63256 2.64838 2.65090 2.66562 2.67127 2.67640 2.69713 2.70520 2.71095 2.71484 2.72735 2.74858 2.75416 2.76340 2.77307 2.78226 2.78830 2.79514 2.81572 2.82152 2.82761 2.83480 2.84926 2.85635 2.87096 2.87115 2.87546 2.89410 2.89497 2.92111 2.92743 2.93509 2.94126 2.96849 2.99276 3.00511 3.03117 3.03737 3.06304 3.07776 3.10322 3.12824 3.17032 3.18534 3.19424 3.20712 3.21134 3.24117 3.27622 3.29131 3.32674 3.33813 3.35241 3.42656 3.45746 3.48609 3.49534 3.55489 3.57851 3.60430 3.63543 3.65858 3.73507 3.74051 3.76301 3.77119 3.78439 3.78678 3.80129 3.80626 3.82012 3.83687 3.86269 3.88440 3.93082 3.97450 4.01562 4.11614 4.13146 4.14154 4.14829 4.20149 4.24546 4.29134 4.32416 4.44158 4.72925 4.79712 4.82107 5.07432 5.09196 5.21761 5.25205 5.41081 5.42010 5.69046 5.77811 9.76786 23.55538 23.71657 23.80451 23.83246 23.86667 23.88687 23.90335 23.94651 23.96349 23.97558 23.98273 24.02864 24.07655 24.16094 25.82487 26.11758 26.59775 35.42671 35.48049 35.63059 49.94541 49.96427 215.75930 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.338024 0.111142 -0.297989 0.384328 -0.067251 -0.167424 0.601526 0.333159 -1.114185 -0.611791 -0.578675 -0.562101 -0.300188 0.130869 0.603245 -0.556626 0.037131 -0.969555 -0.629538 0.914106 0.249815 0.178914 0.178480 0.161601 0.162782 0.181624 0.174659 0.166120 0.167986 0.166249 0.227246 0.182964 0.176404 0.227293 0.191126 0.191186 0.417342 1.00000 -2.44049668e+00 1.70786450e+00 6.89442611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2031 4.3410 1.7524 7.7713 -121.4878 -95.2707 -115.0318 1.5093 -7.4074 -15.3526 -10.8910 15.3261 -4.4350 1.5093 -7.4074 -15.3526 -90.3341 71.9246 1.8621 -47.9994 -9.2364 10.3776 0.4788 10.4775 -39.5071 -5.9687 -6823.4871 -1923.9807 -638.4313 156.6479 -101.3398 -109.4122 -230.6779 11.1835 -31.0187 -1401.9898 -1208.0255 -478.6146 -56.5663 27.8017 -6.4180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1318.7466905 6.872E-9 7.833E-6 -6.9565132,9.2147034,-2.2581901,-3.7158127,-2.1238469,-13.3225591 C01 [X(C14H17Cl1N3O2)] -2.8515434 0.9861398 0.4943529 -0.000004547 0.000000496 0.000003015 0.000003276 -0.000010567 -0.000005056 0.000000978 -0.000005492 -0.000006695 -0.000002601 0.000007301 -0.000031596 0.000006959 -0.000010708 0.000005571 -0.000002975 -0.000000339 -0.000015781 0.000004640 -0.000003129 0.000011361 0.000002737 0.000007101 -0.000004752 -0.000011701 0.000003084 0.000023400 -0.000003267 -0.000004752 0.000008178 0.000007155 0.000001847 -0.000004126 -0.000003191 -0.000007770 0.000003950 0.000005201 0.000004331 -0.000001586 0.000006119 0.000004789 0.000001750 0.000009567 -0.000000165 0.000008504 -0.000001444 -0.000007101 0.000000428 -0.000001479 0.000002651 -0.000023162 -0.000006514 0.000001897 0.000006758 0.000002115 -0.000006849 0.000002124 0.000004414 0.000003173 0.000002345 -0.000000740 0.000009240 -0.000004418 -0.000001679 0.000003047 0.000014189 -0.000000142 -0.000001665 0.000011042 -0.000003453 0.000001095 0.000007300 -0.000011408 0.000015110 0.000007413 -0.000002086 0.000006914 0.000006250 -0.000001587 0.000008067 -0.000003705 0.000004000 -0.000007628 0.000007389 0.000002487 -0.000003653 0.000001163 0.000000505 -0.000000663 0.000009409 -0.000003010 0.000008136 -0.000009686 -0.000002595 0.000004368 0.000006357 0.000004134 -0.000008369 -0.000004295 0.000001973 -0.000004689 -0.000023213 -0.000001695 0.000006327 0.000009557 0.000002466 -0.000006424 -0.000002677 -0.000002612 -0.000009013 -0.000016707 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3702,.7068,.5051;-.243,-.5648,-.8486;-3.1544,-.3615,-1.2726;-1.4017,1.1705,.2546;-1.795,1.9862,-.7556;-1.1667,3.26,.9168;-2.8841,-2.3325,.1087;-2.5199,-.9628,-.4327;-1.2269,-.2897,.1103;-1.6455,-3.2536,.1212;-3.403,-2.1262,1.5553;-3.991,-2.9429,-.7601;1.0765,-.2602,-.4854;-1.0048,1.9808,1.2463;1.7111,-.9618,.5334;1.7318,.7285,-1.2078;-1.6612,3.2354,-.3253;3.0352,-.6621,.8424;3.0593,1.026,-.9072;3.6919,.3289,.1174;-.9614,-.6283,1.1113;-1.9488,-4.2359,.4919;-1.2333,-3.3788,-.8828;-.8526,-2.8865,.7765;-2.6404,-1.7139,2.2208;-3.7008,-3.0989,1.9553;-4.2751,-1.4674,1.5718;-3.6551,-3.0729,-1.792;-4.8843,-2.3149,-.7685;-4.2638,-3.9229,-.3614;-.608,1.5973,2.1736;1.1832,-1.7389,1.0727;1.2098,1.2534,-1.9986;-1.9307,4.0885,-.9283;3.548,-1.2006,1.6291;3.5882,1.7908,-1.4615;-2.2221,1.5971,-1.5962; Gaussian 16 GINC-BELVIS5 APULGAR Optimization triadimefon CONF26 octanol EM64L-G16RevC.01 105 C1[X(C14H17ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3702,.7068,.5051;-.243,-.5648,-.8486;-3.1544,-.3615,-1.2726;-1.4017,1.1705,.2546;-1.795,1.9862,-.7556;-1.1667,3.26,.9168;-2.8841,-2.3325,.1087;-2.5199,-.9628,-.4327;-1.2269,-.2897,.1103;-1.6455,-3.2536,.1212;-3.403,-2.1262,1.5553;-3.991,-2.9429,-.7601;1.0765,-.2602,-.4854;-1.0048,1.9808,1.2463;1.7111,-.9618,.5334;1.7318,.7285,-1.2078;-1.6612,3.2354,-.3253;3.0352,-.6621,.8424;3.0593,1.026,-.9072;3.6919,.3289,.1174;-.9614,-.6283,1.1113;-1.9488,-4.2359,.4919;-1.2333,-3.3788,-.8828;-.8526,-2.8865,.7765;-2.6404,-1.7139,2.2208;-3.7008,-3.0989,1.9553;-4.2751,-1.4674,1.5718;-3.6551,-3.0729,-1.792;-4.8843,-2.3149,-.7685;-4.2638,-3.9229,-.3614;-.608,1.5973,2.1736;1.1832,-1.7389,1.0727;1.2098,1.2534,-1.9986;-1.9307,4.0885,-.9283;3.548,-1.2006,1.6291;3.5882,1.7908,-1.4615;-2.2221,1.5971,-1.5962; Optimization triadimefon CONF26 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 37 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7635 1.4011 1.4021 1.2123 1.3567 1.4778 1.3407 1.328 1.0199 1.3308 1.3371 1.5172 1.5436 1.5506 1.5338 1.5556 1.0896 1.0929 1.0925 1.0922 1.0928 1.0931 1.0931 1.093 1.092 1.0926 1.3903 1.3888 1.0791 1.3923 1.0832 1.3933 1.0832 1.0789 1.3925 1.0825 1.3914 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 5 5 9 4 4 17 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 37 37 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 116.1634 123.7565 105.8604 129.3767 107.1577 120.3834 131.916 104.9107 110.4234 107.0423 109.2901 109.9001 110.2587 109.869 124.709 117.5343 117.7487 110.1141 105.0616 113.3694 111.3055 104.2484 112.88 108.4431 111.329 112.76 108.2624 107.459 108.4238 112.6327 108.3072 111.1805 107.6387 108.6696 108.2618 111.1188 111.4622 109.294 108.2117 108.3366 108.324 120.6454 117.647 121.6713 111.2067 121.9889 126.804 119.2173 120.2926 120.4875 119.2994 119.8268 120.8729 110.8296 122.5148 126.6552 119.0857 120.3146 120.5967 119.0186 120.3894 120.5917 119.1362 119.1579 121.7056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 13 13 9 9 9 9 14 14 5 5 5 14 14 14 5 5 9 9 4 4 37 37 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 5 5 9 9 9 9 9 9 14 14 14 14 17 17 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 37 17 37 2 8 21 2 8 21 6 31 6 31 6 34 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 70.5729 -169.4762 -45.7727 66.6022 -115.5518 -171.3293 16.1543 -1.8634 -174.3797 60.9519 -55.1432 -177.1218 -105.8978 138.0071 16.0284 1.7359 -178.065 170.3956 -9.4053 1.3962 -178.4108 172.7119 -7.0952 -0.8959 178.8931 -0.3323 179.4649 132.7481 -46.1921 -107.6456 73.4142 11.2957 -167.6444 -178.5878 -59.5856 62.5381 63.5472 -177.4506 -55.3269 -57.7112 61.291 -176.5853 -62.7865 178.2835 59.4556 57.1556 -61.7744 179.3978 178.6474 59.7174 -59.1104 61.3342 -59.4525 -179.1584 -60.2177 178.9955 59.2896 178.5053 57.7186 -61.9874 -81.3143 37.8422 154.6707 97.7032 -143.1403 -26.3118 178.0707 -1.334 0.3127 -179.092 -177.749 1.8974 0.0736 179.7199 -0.3313 -179.7038 179.0722 -0.3003 -0.4305 179.7713 179.9269 0.1287 -179.8476 -0.0291 -0.4768 179.3416 -179.7678 0.4138 0.03 -179.7884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00186 0.00343 0.00426 0.00514 0.00680 0.00752 0.00980 0.01690 0.01739 0.01765 0.01858 0.02132 0.02456 0.02543 0.02672 0.02690 0.02759 0.02868 0.02983 0.03040 0.03405 0.04060 0.04402 0.04457 0.04482 0.04640 0.04699 0.04725 0.04774 0.05028 0.05777 0.06094 0.06293 0.08086 0.08678 0.10184 0.10801 0.11059 0.11094 0.11611 0.11678 0.11963 0.12014 0.12291 0.12471 0.12851 0.13762 0.14537 0.14612 0.15519 0.15597 0.15692 0.16384 0.17068 0.17791 0.18041 0.18225 0.18535 0.19190 0.19717 0.21270 0.21869 0.23305 0.24290 0.25282 0.25524 0.25750 0.27140 0.27896 0.28863 0.30247 0.31511 0.33335 0.33357 0.33365 0.33488 0.33542 0.33616 0.33975 0.34213 0.34366 0.34598 0.35586 0.36002 0.36193 0.36257 0.36460 0.36889 0.37377 0.37452 0.39341 0.41099 0.41369 0.41756 0.43736 0.45037 0.46733 0.46867 0.47123 0.49046 0.49804 0.51704 0.58483 0.81977 Angle between quadratic step and forces= 75.60 degrees. 1 2 0.00053546 0.00000022 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.33249 2.64762 2.64956 2.29088 2.56371 2.79257 2.53359 2.50961 1.92740 2.51489 2.52677 2.86708 2.91691 2.93027 2.89846 2.93959 2.05908 2.06523 2.06444 2.06391 2.06518 2.06575 2.06575 2.06546 2.06364 2.06468 2.62737 2.62438 2.03915 2.63100 2.04703 2.63290 2.04699 2.03883 2.63148 2.04560 2.62932 2.04568 2.02743 2.15996 1.84761 2.25805 1.87025 2.10109 2.30237 1.83104 1.92725 1.86824 1.90747 1.91812 1.92438 1.91758 2.17658 2.05136 2.05510 1.92185 1.83367 1.97867 1.94265 1.81948 1.97013 1.89269 1.94306 1.96803 1.88953 1.87551 1.89235 1.96581 1.89032 1.94047 1.87865 1.89664 1.88952 1.93939 1.94538 1.90754 1.88865 1.89083 1.89061 2.10566 2.05333 2.12356 1.94092 2.12911 2.21315 2.08073 2.09950 2.10290 2.08217 2.09137 2.10963 1.93434 2.13829 2.21055 2.07844 2.09989 2.10481 2.07727 2.10119 2.10472 2.07932 2.07970 2.12416 1.23173 -2.95792 -0.79888 1.16243 -2.01676 -2.99026 0.28195 -0.03252 -3.04350 1.06381 -0.96243 -3.09136 -1.84827 2.40868 0.27975 0.03030 -3.10782 2.97396 -0.16415 0.02437 -3.11386 3.01439 -0.12383 -0.01564 3.12227 -0.00580 3.13225 2.31689 -0.80620 -1.87877 1.28132 0.19715 -2.92595 -3.11694 -1.03996 1.09150 1.10911 -3.09710 -0.96564 -1.00725 1.06973 -3.08200 -1.09583 3.11163 1.03770 0.99755 -1.07817 3.13108 3.11799 1.04226 -1.03167 1.07048 -1.03764 -3.12690 -1.05100 3.12406 1.03480 3.11551 1.00738 -1.08188 -1.41920 0.66047 2.69951 1.70524 -2.49827 -0.45923 3.10792 -0.02328 0.00546 -3.12575 -3.10230 0.03312 0.00128 3.13670 -0.00578 -3.13642 3.12540 -0.00524 -0.00751 3.13760 3.14032 0.00225 -3.13893 -0.00051 -0.00832 3.13010 -3.13754 0.00722 0.00052 -3.13790 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 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3.12227 -0.00581 3.13225 2.31707 -0.80601 -1.87846 1.28165 0.19738 -2.92570 -3.11675 -1.03978 1.09167 1.10926 -3.09696 -0.96550 -1.00705 1.06992 -3.08181 -1.09463 3.11267 1.03878 0.99885 -1.07703 3.13227 3.11922 1.04333 -1.03055 1.07079 -1.03735 -3.12662 -1.05072 3.12433 1.03506 3.11573 1.00760 -1.08167 -1.41918 0.66047 2.69960 1.70524 -2.49829 -0.45916 3.10791 -0.02331 0.00546 -3.12576 -3.10229 0.03312 0.00128 3.13669 -0.00579 -3.13642 3.12542 -0.00522 -0.00751 3.13760 3.14033 0.00226 -3.13892 -0.00050 -0.00832 3.13010 -3.13755 0.00722 0.00052 -3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002801 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.065817e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 77 77 1700.8815037589 37 37 37 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 -0.0419507374 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.912530 0.000000 8.773318 2.949136 0.000000 6.792350 2.360246 2.784149 0.000000 7.386939 2.987424 2.761632 1.356658 0.000000 7.029917 4.312616 4.675381 2.204421 2.194171 0.000000 8.804993 3.319090 2.422001 3.806615 4.536983 5.905795 0.000000 8.119168 2.348498 1.212283 2.504802 3.053883 4.635108 1.517191 0.000000 6.683592 1.401060 2.373381 1.477763 2.500463 3.640683 2.630465 1.555566 0.000000 8.065445 3.183810 3.547355 4.432804 5.314674 6.579372 1.543565 2.513739 2.993243 0.000000 9.278845 4.266329 3.342554 4.070037 4.983670 5.866749 1.550634 2.466846 3.193101 2.533074 0.000000 10.126848 4.439629 2.761544 4.965309 5.396080 7.018806 1.533800 2.488355 3.928997 2.524814 2.524615 0.000000 4.511343 1.402085 4.304725 2.955617 3.655752 4.403351 4.509301 3.664761 2.379317 4.091138 5.264210 5.740371 0.000000 6.543145 3.383603 4.056100 1.340718 2.152263 1.330824 4.840525 3.712078 2.548568 5.392094 4.765900 6.097990 3.514581 0.000000 4.021695 2.426145 5.224516 3.783384 4.758692 5.123714 4.814043 4.339907 3.043427 4.085165 5.343569 6.173471 1.390342 4.067331 0.000000 4.021528 2.387793 5.006733 3.485999 3.771517 4.395823 5.692905 4.640903 3.395229 5.387832 6.492233 6.813934 1.388761 3.883192 2.426784 0.000000 7.518227 4.089783 4.008056 2.160367 1.328029 1.337111 5.717120 4.286469 3.578381 6.504291 5.942761 6.617241 4.442882 2.115353 5.452166 4.309893 0.000000 2.727682 3.689933 6.547886 4.836268 5.735668 5.748400 6.194021 5.707450 4.340454 5.398504 6.640839 7.558881 2.400250 4.844482 1.392266 2.799306 6.213666 0.000000 2.727038 3.666003 6.377251 4.612025 4.950697 5.116330 6.901855 5.942056 4.597571 6.442593 7.600049 8.092003 2.400763 4.697417 2.800764 1.393273 5.244321 2.431375 0.000000 1.763480 4.149162 7.020040 5.164417 5.797827 5.730267 7.094127 6.368471 4.957503 6.428172 7.644050 8.396510 2.747863 5.105034 2.400508 2.399565 6.107263 1.392518 1.391378 0.000000 6.499129 2.088379 3.250211 2.040508 3.319029 3.898537 2.758006 2.219250 1.089617 2.887975 2.898641 4.247140 2.614952 2.612930 2.754517 3.804222 4.181099 4.005681 4.793415 4.853518 0.000000 8.831637 4.264176 4.424694 5.439204 6.347730 7.548505 2.155070 3.448759 4.029737 1.092873 2.774247 2.722109 5.090552 6.333032 4.910809 6.409406 7.521313 6.142815 7.397682 7.265995 3.791233 0.000000 7.888233 2.983332 3.598198 4.692351 5.395772 6.878652 2.191510 2.773946 3.244733 1.092452 3.495795 2.794656 3.901123 5.771486 4.064067 5.076137 6.651393 5.345658 6.150538 6.245379 3.408157 1.770902 0.000000 7.190884 2.898789 3.984127 4.127177 5.194107 6.156109 2.209039 2.818301 2.706891 1.092176 2.772902 3.494848 3.494522 4.892292 3.214995 4.866715 6.272597 4.479597 5.783226 5.605862 2.285501 1.761660 1.772139 0.000000 8.542452 4.060649 3.781093 3.704083 4.823268 5.348940 2.214276 2.760370 2.912141 2.787276 1.092845 3.495702 4.822063 4.156378 4.727456 6.069293 5.651226 5.934488 7.055354 6.978189 2.286618 3.134982 3.792612 2.580182 0.000000 9.943339 5.122472 4.267458 5.138745 6.069523 6.923542 2.159704 3.414682 4.173249 2.759050 1.093148 2.735270 6.069455 5.794370 5.989828 7.359837 7.034513 7.249111 8.420688 8.353425 3.784294 2.550289 3.771143 3.089820 1.764445 0.000000 9.944710 4.788606 3.251078 4.117083 4.847133 5.695501 2.196435 2.711752 3.579779 3.494283 1.093149 2.774099 5.859126 4.763492 6.096638 6.973577 5.705033 7.390566 8.133645 8.295477 3.449223 3.773987 4.351016 3.789496 1.775984 1.771683 0.000000 10.050808 4.338495 2.805716 5.222338 5.488854 7.323539 2.180647 2.754737 4.154593 2.780579 3.487722 1.092992 5.657416 6.464888 6.217733 6.618924 6.776483 7.583631 7.916239 8.318430 4.654198 3.079003 2.604914 3.806079 4.356474 3.747669 3.778554 0.000000 10.766058 4.960919 2.657500 5.032247 5.295529 6.909361 2.184208 2.744316 4.272035 3.487542 2.762232 1.092031 6.311360 6.128845 6.857512 7.295745 6.433514 8.248926 8.618699 9.018083 4.665609 3.727775 3.804632 4.355322 3.785746 3.071534 2.562495 1.770090 0.000000 10.723736 5.261217 3.839841 5.874843 6.416126 7.925809 2.157243 3.436285 4.758662 2.745268 2.764548 1.092581 6.476833 6.932445 6.728142 7.635345 7.616768 8.084315 8.855335 9.033254 4.891739 2.487027 3.122798 3.742346 3.765957 2.522445 3.125200 1.771932 1.771012 0.000000 6.270262 3.733871 4.711418 2.120083 3.184450 2.157803 4.988811 4.123432 2.863824 5.368416 4.696639 6.376878 3.654907 1.079072 3.823350 4.202762 3.168104 4.488855 4.823588 4.932115 2.491326 6.217101 5.873169 4.702829 3.885480 5.627416 4.816856 6.842628 6.499840 7.089665 0.000000 4.882069 2.665344 5.119840 3.976853 5.107687 5.525817 4.221903 4.072034 2.972315 3.346793 4.627695 5.619705 2.150779 4.318914 1.083244 3.404359 5.898128 2.154566 3.883866 3.388490 2.415345 4.047438 3.514633 2.355685 3.992324 5.146080 5.487799 5.778876 6.366840 6.041204 3.943411 0.000000 4.886314 2.596039 4.709788 3.450164 3.333325 4.263068 5.836107 4.612459 3.572995 5.741021 6.732741 6.796462 2.144407 3.995350 3.401414 1.083222 3.869209 3.882365 2.159502 3.390120 4.234001 6.805296 5.354588 5.393920 6.436825 7.660999 7.087706 6.513620 7.168330 7.709433 4.564022 4.288099 0.000000 8.172702 4.950510 4.628004 3.192729 2.113770 2.162030 6.573736 5.109660 4.554434 7.422156 6.852574 7.328950 5.305633 3.166774 6.395667 4.978032 1.078904 7.096693 5.854820 6.844025 5.229502 8.444667 7.499914 7.260819 6.639862 7.944014 6.527984 7.416510 7.053551 8.363413 4.192502 6.903487 4.364141 0.000000 2.867452 4.573274 7.351602 5.657777 6.662589 6.529369 6.705505 6.412988 5.092691 5.784444 7.012645 8.098105 3.385833 5.567346 2.152115 3.881754 7.115685 1.082487 3.410196 2.155313 4.574879 6.381223 5.823560 4.788925 6.237756 7.500302 7.827832 8.191039 8.837038 8.508572 5.039572 2.488236 4.964828 8.033074 0.000000 2.866744 4.539016 7.080317 5.313011 5.432797 5.515784 7.833094 6.778591 5.475735 7.439170 8.562676 8.963456 3.386395 5.335103 3.883263 2.153844 5.561794 3.410396 1.082526 2.154265 5.759310 8.413931 7.092668 6.826890 8.039732 9.418762 9.035930 8.730942 9.440339 9.772895 5.555135 4.966364 2.496737 6.001765 4.301399 0.000000 7.927877 3.024825 2.193216 2.068936 1.019936 3.192797 4.334429 2.827686 2.731818 5.177950 5.018897 4.943675 3.945120 3.115896 5.153008 4.066737 2.147943 6.220119 5.356685 6.286490 3.724619 6.201523 5.123147 5.254395 5.070219 6.070641 4.862356 4.888834 4.803785 6.013629 4.100830 5.463339 3.472491 2.595745 7.177990 5.815052 0.000000 C14H17ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.4714,-.8175,.2513;-.3185,-.3929,-.8687;-3.0694,.6374,-1.1302;-.9029,1.5252,.3764;-1.0881,2.4783,-.5711;-.0674,3.4222,1.1263;-3.3127,-1.4119,.1376;-2.5989,-.1669,-.3548;-1.1501,.0855,.1523;-2.3826,-2.6399,.0408;-3.6999,-1.1584,1.6175;-4.5773,-1.636,-.7011;1.0458,-.49,-.5603;-.2589,2.1308,1.3843;1.4947,-1.4015,.3888;1.9254,.3198,-1.2668;-.5937,3.6122,-.0881;2.86,-1.5012,.6427;3.2931,.2175,-1.0216;3.7416,-.6894,-.0664;-.954,-.3741,1.1205;-2.9356,-3.52,.3785;-2.0589,-2.8131,-.9881;-1.4953,-2.5486,.6711;-2.8287,-1.0159,2.2617;-4.244,-2.0326,1.9847;-4.3511,-.2853,1.7115;-4.329,-1.7907,-1.7542;-5.2582,-.785,-.6324;-5.0993,-2.524,-.3369;.0478,1.5961,2.27;.79,-2.0326,.9164;1.5433,1.0166,-2.003;-.6348,4.5419,-.634;3.2294,-2.2082,1.3745;3.9948,.8375,-1.5648;-1.6375,2.2756,-1.4063; 0.4942961 0.1811653 0.1480129 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= 550 RedAO= T EigKep= 1.23D-06 NBF= 550 NBsUse= 550 1.00D-06 EigRej= -1.00D+00 NBFU= 550 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1318.74669045766 -1318.74669046 1 1.313972798182e+03 -6.471773259090e+03 2.138216640255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414916911 LenY= 1414591441 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 2.03D+02 7.18D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 3.25D+01 1.45D+00. 111 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 2.56D-01 5.66D-02. 111 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 8.35D-04 2.59D-03. 111 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 2.49D-06 2.02D-04. 97 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 5.64D-09 9.67D-06. 42 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 8.57D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 3.64D-14 1.00D-09 XBig12= 1.02D-14 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 697 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.430 6.108 255.597 16.321 -30.968 225.616 315.723 7.645 285.152 24.428 -41.531 270.384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67899S 2024-12-24T03:15:48.000 -101.56916 -19.19935 -19.16843 -14.48035 -14.47116 -14.37330 -10.33318 -10.31105 -10.31052 -10.31031 -10.26300 -10.25673 -10.21714 -10.20792 -10.20724 -10.20649 -10.20526 -10.17923 -10.17507 -10.16710 -9.48372 -7.24825 -7.23861 -7.23824 -1.18130 -1.12201 -1.09913 -0.98267 -0.94233 -0.91286 -0.86265 -0.84711 -0.80185 -0.78526 -0.74555 -0.72398 -0.70666 -0.70530 -0.69881 -0.67899 -0.65409 -0.64075 -0.60712 -0.58102 -0.58028 -0.56764 -0.53839 -0.53534 -0.51225 -0.51018 -0.50271 -0.49709 -0.48633 -0.47641 -0.46820 -0.45655 -0.45161 -0.44323 -0.42724 -0.41516 -0.40345 -0.40191 -0.40014 -0.39751 -0.38920 -0.38125 -0.37486 -0.36450 -0.36035 -0.35693 -0.35198 -0.35017 -0.33990 -0.33269 -0.30006 -0.28946 -0.26616 -0.09376 -0.06983 -0.04631 -0.04136 -0.02399 -0.01212 -0.00177 0.00269 0.00389 0.01327 0.02153 0.02539 0.02618 0.02815 0.03237 0.04080 0.04206 0.04620 0.04924 0.05231 0.05441 0.05759 0.06270 0.06588 0.07164 0.07258 0.07593 0.08222 0.08564 0.08870 0.09207 0.09545 0.10162 0.10302 0.10657 0.11080 0.11210 0.11652 0.12001 0.12115 0.12383 0.12408 0.12943 0.13090 0.13435 0.14184 0.14208 0.14496 0.15219 0.15265 0.15804 0.16316 0.16547 0.16801 0.17091 0.17645 0.17992 0.18230 0.18434 0.18516 0.19063 0.19314 0.19676 0.19894 0.20324 0.20338 0.20507 0.20924 0.20950 0.21216 0.21651 0.22136 0.22259 0.22388 0.22762 0.23085 0.23163 0.23579 0.23740 0.24014 0.24439 0.24697 0.24916 0.25427 0.25666 0.25830 0.26091 0.26625 0.26980 0.27667 0.27992 0.28695 0.29376 0.29598 0.29876 0.29918 0.30551 0.30962 0.31334 0.32088 0.32256 0.32434 0.32696 0.33590 0.34062 0.34378 0.34521 0.34810 0.36289 0.36688 0.37224 0.38136 0.38251 0.39100 0.39984 0.40557 0.41637 0.42031 0.42941 0.43314 0.43751 0.44335 0.44937 0.45508 0.46166 0.46968 0.47832 0.49169 0.49378 0.50616 0.51559 0.52070 0.52779 0.53714 0.53742 0.54651 0.54972 0.56109 0.57270 0.57914 0.58052 0.58667 0.58850 0.59218 0.59930 0.60693 0.61239 0.61725 0.62229 0.62920 0.64063 0.64427 0.64765 0.65363 0.65910 0.66214 0.67376 0.67498 0.67695 0.68530 0.69078 0.69674 0.70131 0.70810 0.71469 0.71805 0.72055 0.72805 0.73033 0.74673 0.75007 0.75437 0.75753 0.76604 0.77015 0.78164 0.78566 0.79573 0.81218 0.81504 0.82738 0.83246 0.83797 0.84417 0.84674 0.85017 0.85327 0.85470 0.86209 0.87436 0.88308 0.88827 0.88998 0.89312 0.90571 0.92081 0.92871 0.92994 0.94015 0.95132 0.96978 0.98009 0.98481 0.99029 0.99411 1.00693 1.01665 1.02813 1.04195 1.05499 1.05887 1.06106 1.07805 1.08759 1.09875 1.11396 1.12038 1.13389 1.13675 1.14681 1.15554 1.18526 1.19285 1.19906 1.20773 1.22391 1.23489 1.25294 1.27516 1.28546 1.28871 1.29684 1.30851 1.32418 1.32985 1.34460 1.35919 1.37951 1.38297 1.41027 1.41851 1.42864 1.45141 1.46255 1.46462 1.48157 1.48992 1.50109 1.50441 1.51264 1.51833 1.53245 1.54115 1.55191 1.55852 1.56016 1.58019 1.58809 1.59238 1.60057 1.60527 1.60999 1.61610 1.62599 1.64218 1.65170 1.65513 1.66084 1.66674 1.67103 1.68410 1.69004 1.70340 1.71589 1.71911 1.72504 1.73706 1.74839 1.75418 1.76386 1.76998 1.77301 1.77901 1.78637 1.79715 1.81289 1.82558 1.83759 1.84345 1.84798 1.86497 1.88199 1.89881 1.90928 1.91317 1.92119 1.93144 1.94965 1.95832 1.96947 1.98724 1.99183 2.01525 2.01950 2.02540 2.03715 2.04466 2.04708 2.06807 2.07144 2.08367 2.09747 2.11694 2.13275 2.16130 2.17927 2.20138 2.21344 2.22817 2.23915 2.25473 2.26749 2.27323 2.28325 2.28611 2.29200 2.31386 2.32719 2.38021 2.38459 2.39571 2.39804 2.41540 2.42674 2.43151 2.43252 2.45900 2.47234 2.50360 2.51770 2.52081 2.52578 2.53456 2.54293 2.54956 2.55412 2.57797 2.57968 2.58701 2.59488 2.59979 2.61807 2.63256 2.64838 2.65090 2.66562 2.67127 2.67640 2.69713 2.70520 2.71095 2.71484 2.72735 2.74858 2.75416 2.76340 2.77307 2.78226 2.78830 2.79514 2.81572 2.82152 2.82761 2.83480 2.84926 2.85635 2.87096 2.87115 2.87546 2.89410 2.89497 2.92111 2.92743 2.93509 2.94126 2.96849 2.99276 3.00511 3.03117 3.03737 3.06304 3.07776 3.10322 3.12824 3.17032 3.18534 3.19424 3.20712 3.21134 3.24117 3.27622 3.29131 3.32674 3.33813 3.35241 3.42656 3.45746 3.48609 3.49534 3.55489 3.57851 3.60430 3.63543 3.65858 3.73507 3.74051 3.76301 3.77119 3.78439 3.78678 3.80129 3.80626 3.82012 3.83687 3.86269 3.88440 3.93082 3.97450 4.01562 4.11614 4.13146 4.14153 4.14829 4.20149 4.24546 4.29134 4.32416 4.44158 4.72925 4.79712 4.82107 5.07432 5.09196 5.21761 5.25205 5.41081 5.42010 5.69046 5.77811 9.76786 23.55538 23.71657 23.80451 23.83246 23.86667 23.88687 23.90335 23.94651 23.96349 23.97558 23.98273 24.02864 24.07655 24.16094 25.82487 26.11758 26.59775 35.42671 35.48049 35.63059 49.94541 49.96427 215.75930 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.338024 0.111143 -0.297989 0.384328 -0.067251 -0.167424 0.601526 0.333159 -1.114185 -0.611791 -0.578675 -0.562101 -0.300188 0.130869 0.603245 -0.556626 0.037131 -0.969555 -0.629538 0.914107 0.249815 0.178914 0.178480 0.161601 0.162782 0.181624 0.174659 0.166120 0.167986 0.166249 0.227246 0.182964 0.176404 0.227293 0.191126 0.191186 0.417342 1.00000 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 Cl O O N N N C C C C C C C C C C C C C C 0.338024 0.111143 -0.297989 0.384328 0.350091 -0.167424 0.601526 0.333159 -0.864370 -0.092796 -0.059609 -0.061747 -0.300188 0.358115 0.786209 -0.380222 0.264424 -0.778428 -0.438352 0.914107 1.00000 -2.44049551e+00 1.70786469e+00 6.89443461e-01 2.96430281e+02 6.10760034e+00 2.55596719e+02 1.63210727e+01 -3.09679280e+01 2.25615741e+02 0.0004 0.0008 0.0023 9.7594 14.7731 26.2360 34.1525 36.2678 48.8327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3029 34.4233 48.0762 58.8493 73.4497 79.8125 98.1940 132.6003 156.5145 180.8209 185.1733 221.4899 250.2432 277.9063 279.2038 295.2329 323.0301 329.3346 353.5197 371.8659 390.6639 410.5180 428.7092 444.4329 469.0430 475.2110 549.1372 575.4993 599.4021 638.3418 646.1352 654.1030 662.5574 724.5990 749.0161 777.7841 821.4249 830.4216 840.0650 854.4253 915.0599 930.8243 938.7708 944.3588 956.3014 962.4424 967.2492 984.0852 986.8207 1012.5115 1028.0908 1048.8157 1055.4697 1075.3257 1093.4684 1095.4135 1127.5637 1137.6996 1175.6856 1184.6507 1211.9201 1217.8281 1235.7366 1264.9741 1278.1758 1285.3140 1314.2914 1319.1970 1357.4987 1381.2329 1386.5847 1404.4213 1412.0268 1427.0061 1434.1402 1469.1684 1479.0850 1482.1222 1483.0823 1499.3309 1507.0312 1510.7932 1521.8408 1539.6588 1547.6339 1620.8375 1627.0197 1755.0644 3028.9579 3034.7594 3040.2522 3100.2790 3100.6382 3102.7259 3106.5319 3110.0325 3114.3910 3141.1405 3195.4485 3197.9529 3208.0351 3210.7782 3270.6419 3274.3159 3509.3083 7.0254 5.4867 3.8292 3.2380 4.5114 4.6863 6.3036 8.0444 5.7628 1.4002 4.5290 4.0765 1.8484 1.5467 1.9484 4.1932 3.9758 1.5501 4.1159 3.0148 2.5737 6.6348 3.0144 4.7492 5.5620 2.8934 3.0947 1.4956 3.7353 5.9446 6.7847 3.3912 2.4255 4.0957 5.1168 6.2494 3.2668 1.2937 4.1741 1.6902 1.5353 2.6027 1.6485 1.9015 1.7450 5.6913 1.3947 1.2557 1.3049 2.2438 3.5294 1.7892 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0.000007410 -0.000002085 0.000006918 0.000006247 -0.000001585 0.000008066 -0.000003704 0.000004000 -0.000007628 0.000007386 0.000002487 -0.000003653 0.000001163 0.000000506 -0.000000661 0.000009408 -0.000003011 0.000008132 -0.000009689 -0.000002601 0.000004365 0.000006358 0.000004127 -0.000008365 -0.000004303 0.000001973 -0.000004695 -0.000023216 -0.000001701 0.000006329 0.000009552 0.000002463 -0.000006424 -0.000002679 -0.000002620 -0.000009021 -0.000016718 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3702,.7068,.5051;-.243,-.5648,-.8486;-3.1544,-.3615,-1.2726;-1.4017,1.1705,.2546;-1.795,1.9862,-.7556;-1.1667,3.26,.9168;-2.8841,-2.3325,.1087;-2.5199,-.9628,-.4327;-1.2269,-.2897,.1103;-1.6455,-3.2536,.1212;-3.403,-2.1262,1.5553;-3.991,-2.9429,-.7601;1.0765,-.2602,-.4854;-1.0048,1.9808,1.2463;1.7111,-.9618,.5334;1.7318,.7285,-1.2078;-1.6612,3.2354,-.3253;3.0352,-.6621,.8424;3.0593,1.026,-.9072;3.6919,.3289,.1174;-.9614,-.6283,1.1113;-1.9488,-4.2359,.4919;-1.2333,-3.3788,-.8828;-.8526,-2.8865,.7765;-2.6404,-1.7139,2.2208;-3.7008,-3.0989,1.9553;-4.2751,-1.4674,1.5718;-3.6551,-3.0729,-1.792;-4.8843,-2.3149,-.7685;-4.2638,-3.9229,-.3614;-.608,1.5973,2.1736;1.1832,-1.7389,1.0727;1.2098,1.2534,-1.9986;-1.9307,4.0885,-.9283;3.548,-1.2006,1.6291;3.5882,1.7908,-1.4615;-2.2221,1.5971,-1.5962; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3702,.7068,.5051;-.243,-.5648,-.8486;-3.1544,-.3615,-1.2726;-1.4017,1.1705,.2546;-1.795,1.9862,-.7556;-1.1667,3.26,.9168;-2.8841,-2.3325,.1087;-2.5199,-.9628,-.4327;-1.2269,-.2897,.1103;-1.6455,-3.2536,.1212;-3.403,-2.1262,1.5553;-3.991,-2.9429,-.7601;1.0765,-.2602,-.4854;-1.0048,1.9808,1.2463;1.7111,-.9618,.5334;1.7318,.7285,-1.2078;-1.6612,3.2354,-.3253;3.0352,-.6621,.8424;3.0593,1.026,-.9072;3.6919,.3289,.1174;-.9614,-.6283,1.1113;-1.9488,-4.2359,.4919;-1.2333,-3.3788,-.8828;-.8526,-2.8865,.7765;-2.6404,-1.7139,2.2208;-3.7008,-3.0989,1.9553;-4.2751,-1.4674,1.5718;-3.6551,-3.0729,-1.792;-4.8843,-2.3149,-.7685;-4.2638,-3.9229,-.3614;-.608,1.5973,2.1736;1.1832,-1.7389,1.0727;1.2098,1.2534,-1.9986;-1.9307,4.0885,-.9283;3.548,-1.2006,1.6291;3.5882,1.7908,-1.4615;-2.2221,1.5971,-1.5962; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimefon CONF26 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 77 77 1700.8815037590 37 37 37 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 -0.0419507374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.912530 0.000000 8.773318 2.949136 0.000000 6.792350 2.360246 2.784149 0.000000 7.386939 2.987424 2.761632 1.356658 0.000000 7.029917 4.312616 4.675381 2.204421 2.194171 0.000000 8.804993 3.319090 2.422001 3.806615 4.536983 5.905795 0.000000 8.119168 2.348498 1.212283 2.504802 3.053883 4.635108 1.517191 0.000000 6.683592 1.401060 2.373381 1.477763 2.500463 3.640683 2.630465 1.555566 0.000000 8.065445 3.183810 3.547355 4.432804 5.314674 6.579372 1.543565 2.513739 2.993243 0.000000 9.278845 4.266329 3.342554 4.070037 4.983670 5.866749 1.550634 2.466846 3.193101 2.533074 0.000000 10.126848 4.439629 2.761544 4.965309 5.396080 7.018806 1.533800 2.488355 3.928997 2.524814 2.524615 0.000000 4.511343 1.402085 4.304725 2.955617 3.655752 4.403351 4.509301 3.664761 2.379317 4.091138 5.264210 5.740371 0.000000 6.543145 3.383603 4.056100 1.340718 2.152263 1.330824 4.840525 3.712078 2.548568 5.392094 4.765900 6.097990 3.514581 0.000000 4.021695 2.426145 5.224516 3.783384 4.758692 5.123714 4.814043 4.339907 3.043427 4.085165 5.343569 6.173471 1.390342 4.067331 0.000000 4.021528 2.387793 5.006733 3.485999 3.771517 4.395823 5.692905 4.640903 3.395229 5.387832 6.492233 6.813934 1.388761 3.883192 2.426784 0.000000 7.518227 4.089783 4.008056 2.160367 1.328029 1.337111 5.717120 4.286469 3.578381 6.504291 5.942761 6.617241 4.442882 2.115353 5.452166 4.309893 0.000000 2.727682 3.689933 6.547886 4.836268 5.735668 5.748400 6.194021 5.707450 4.340454 5.398504 6.640839 7.558881 2.400250 4.844482 1.392266 2.799306 6.213666 0.000000 2.727038 3.666003 6.377251 4.612025 4.950697 5.116330 6.901855 5.942056 4.597571 6.442593 7.600049 8.092003 2.400763 4.697417 2.800764 1.393273 5.244321 2.431375 0.000000 1.763480 4.149162 7.020040 5.164417 5.797827 5.730267 7.094127 6.368471 4.957503 6.428172 7.644050 8.396510 2.747863 5.105034 2.400508 2.399565 6.107263 1.392518 1.391378 0.000000 6.499129 2.088379 3.250211 2.040508 3.319029 3.898537 2.758006 2.219250 1.089617 2.887975 2.898641 4.247140 2.614952 2.612930 2.754517 3.804222 4.181099 4.005681 4.793415 4.853518 0.000000 8.831637 4.264176 4.424694 5.439204 6.347730 7.548505 2.155070 3.448759 4.029737 1.092873 2.774247 2.722109 5.090552 6.333032 4.910809 6.409406 7.521313 6.142815 7.397682 7.265995 3.791233 0.000000 7.888233 2.983332 3.598198 4.692351 5.395772 6.878652 2.191510 2.773946 3.244733 1.092452 3.495795 2.794656 3.901123 5.771486 4.064067 5.076137 6.651393 5.345658 6.150538 6.245379 3.408157 1.770902 0.000000 7.190884 2.898789 3.984127 4.127177 5.194107 6.156109 2.209039 2.818301 2.706891 1.092176 2.772902 3.494848 3.494522 4.892292 3.214995 4.866715 6.272597 4.479597 5.783226 5.605862 2.285501 1.761660 1.772139 0.000000 8.542452 4.060649 3.781093 3.704083 4.823268 5.348940 2.214276 2.760370 2.912141 2.787276 1.092845 3.495702 4.822063 4.156378 4.727456 6.069293 5.651226 5.934488 7.055354 6.978189 2.286618 3.134982 3.792612 2.580182 0.000000 9.943339 5.122472 4.267458 5.138745 6.069523 6.923542 2.159704 3.414682 4.173249 2.759050 1.093148 2.735270 6.069455 5.794370 5.989828 7.359837 7.034513 7.249111 8.420688 8.353425 3.784294 2.550289 3.771143 3.089820 1.764445 0.000000 9.944710 4.788606 3.251078 4.117083 4.847133 5.695501 2.196435 2.711752 3.579779 3.494283 1.093149 2.774099 5.859126 4.763492 6.096638 6.973577 5.705033 7.390566 8.133645 8.295477 3.449223 3.773987 4.351016 3.789496 1.775984 1.771683 0.000000 10.050808 4.338495 2.805716 5.222338 5.488854 7.323539 2.180647 2.754737 4.154593 2.780579 3.487722 1.092992 5.657416 6.464888 6.217733 6.618924 6.776483 7.583631 7.916239 8.318430 4.654198 3.079003 2.604914 3.806079 4.356474 3.747669 3.778554 0.000000 10.766058 4.960919 2.657500 5.032247 5.295529 6.909361 2.184208 2.744316 4.272035 3.487542 2.762232 1.092031 6.311360 6.128845 6.857512 7.295745 6.433514 8.248926 8.618699 9.018083 4.665609 3.727775 3.804632 4.355322 3.785746 3.071534 2.562495 1.770090 0.000000 10.723736 5.261217 3.839841 5.874843 6.416126 7.925809 2.157243 3.436285 4.758662 2.745268 2.764548 1.092581 6.476833 6.932445 6.728142 7.635345 7.616768 8.084315 8.855335 9.033254 4.891739 2.487027 3.122798 3.742346 3.765957 2.522445 3.125200 1.771932 1.771012 0.000000 6.270262 3.733871 4.711418 2.120083 3.184450 2.157803 4.988811 4.123432 2.863824 5.368416 4.696639 6.376878 3.654907 1.079072 3.823350 4.202762 3.168104 4.488855 4.823588 4.932115 2.491326 6.217101 5.873169 4.702829 3.885480 5.627416 4.816856 6.842628 6.499840 7.089665 0.000000 4.882069 2.665344 5.119840 3.976853 5.107687 5.525817 4.221903 4.072034 2.972315 3.346793 4.627695 5.619705 2.150779 4.318914 1.083244 3.404359 5.898128 2.154566 3.883866 3.388490 2.415345 4.047438 3.514633 2.355685 3.992324 5.146080 5.487799 5.778876 6.366840 6.041204 3.943411 0.000000 4.886314 2.596039 4.709788 3.450164 3.333325 4.263068 5.836107 4.612459 3.572995 5.741021 6.732741 6.796462 2.144407 3.995350 3.401414 1.083222 3.869209 3.882365 2.159502 3.390120 4.234001 6.805296 5.354588 5.393920 6.436825 7.660999 7.087706 6.513620 7.168330 7.709433 4.564022 4.288099 0.000000 8.172702 4.950510 4.628004 3.192729 2.113770 2.162030 6.573736 5.109660 4.554434 7.422156 6.852574 7.328950 5.305633 3.166774 6.395667 4.978032 1.078904 7.096693 5.854820 6.844025 5.229502 8.444667 7.499914 7.260819 6.639862 7.944014 6.527984 7.416510 7.053551 8.363413 4.192502 6.903487 4.364141 0.000000 2.867452 4.573274 7.351602 5.657777 6.662589 6.529369 6.705505 6.412988 5.092691 5.784444 7.012645 8.098105 3.385833 5.567346 2.152115 3.881754 7.115685 1.082487 3.410196 2.155313 4.574879 6.381223 5.823560 4.788925 6.237756 7.500302 7.827832 8.191039 8.837038 8.508572 5.039572 2.488236 4.964828 8.033074 0.000000 2.866744 4.539016 7.080317 5.313011 5.432797 5.515784 7.833094 6.778591 5.475735 7.439170 8.562676 8.963456 3.386395 5.335103 3.883263 2.153844 5.561794 3.410396 1.082526 2.154265 5.759310 8.413931 7.092668 6.826890 8.039732 9.418762 9.035930 8.730942 9.440339 9.772895 5.555135 4.966364 2.496737 6.001765 4.301399 0.000000 7.927877 3.024825 2.193216 2.068936 1.019936 3.192797 4.334429 2.827686 2.731818 5.177950 5.018897 4.943675 3.945120 3.115896 5.153008 4.066737 2.147943 6.220119 5.356685 6.286490 3.724619 6.201523 5.123147 5.254395 5.070219 6.070641 4.862356 4.888834 4.803785 6.013629 4.100830 5.463339 3.472491 2.595745 7.177990 5.815052 0.000000 C14H17ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.4714,-.8175,.2513;-.3185,-.3929,-.8687;-3.0694,.6374,-1.1302;-.9029,1.5252,.3764;-1.0881,2.4783,-.5711;-.0674,3.4222,1.1263;-3.3127,-1.4119,.1376;-2.5989,-.1669,-.3548;-1.1501,.0855,.1523;-2.3826,-2.6399,.0408;-3.6999,-1.1584,1.6175;-4.5773,-1.636,-.7011;1.0458,-.49,-.5603;-.2589,2.1308,1.3843;1.4947,-1.4015,.3888;1.9254,.3198,-1.2668;-.5937,3.6122,-.0881;2.86,-1.5012,.6427;3.2931,.2175,-1.0216;3.7416,-.6894,-.0664;-.954,-.3741,1.1205;-2.9356,-3.52,.3785;-2.0589,-2.8131,-.9881;-1.4953,-2.5486,.6711;-2.8287,-1.0159,2.2617;-4.244,-2.0326,1.9847;-4.3511,-.2853,1.7115;-4.329,-1.7907,-1.7542;-5.2582,-.785,-.6324;-5.0993,-2.524,-.3369;.0478,1.5961,2.27;.79,-2.0326,.9164;1.5433,1.0166,-2.003;-.6348,4.5419,-.634;3.2294,-2.2082,1.3745;3.9948,.8375,-1.5648;-1.6375,2.2756,-1.4063; 0.4942961 0.1811653 0.1480129 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= 550 RedAO= T EigKep= 1.23D-06 NBF= 550 NBsUse= 550 1.00D-06 EigRej= -1.00D+00 NBFU= 550 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1318.74669045771 -1318.74669045781 -0.000000000101 -1318.74669046 2 1.313972799588e+03 -6.471773259017e+03 2.138216638775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414916911 LenY= 1414591441 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. PT960.900S 2024-12-24T03:17:50.000 -101.56916 -19.19935 -19.16843 -14.48035 -14.47116 -14.37330 -10.33318 -10.31105 -10.31052 -10.31031 -10.26300 -10.25673 -10.21714 -10.20792 -10.20724 -10.20649 -10.20526 -10.17923 -10.17507 -10.16710 -9.48372 -7.24825 -7.23861 -7.23824 -1.18130 -1.12201 -1.09913 -0.98267 -0.94233 -0.91286 -0.86265 -0.84711 -0.80185 -0.78526 -0.74555 -0.72398 -0.70666 -0.70530 -0.69881 -0.67899 -0.65409 -0.64075 -0.60712 -0.58102 -0.58028 -0.56764 -0.53839 -0.53534 -0.51225 -0.51018 -0.50271 -0.49709 -0.48633 -0.47641 -0.46820 -0.45655 -0.45161 -0.44323 -0.42724 -0.41516 -0.40345 -0.40191 -0.40014 -0.39751 -0.38920 -0.38125 -0.37486 -0.36450 -0.36035 -0.35693 -0.35198 -0.35017 -0.33990 -0.33269 -0.30006 -0.28946 -0.26616 -0.09376 -0.06983 -0.04631 -0.04136 -0.02399 -0.01212 -0.00177 0.00269 0.00389 0.01327 0.02153 0.02539 0.02618 0.02815 0.03237 0.04080 0.04206 0.04620 0.04924 0.05231 0.05441 0.05759 0.06270 0.06588 0.07164 0.07258 0.07593 0.08222 0.08564 0.08870 0.09207 0.09545 0.10162 0.10302 0.10657 0.11080 0.11210 0.11652 0.12001 0.12115 0.12383 0.12408 0.12943 0.13090 0.13435 0.14184 0.14208 0.14496 0.15219 0.15265 0.15804 0.16316 0.16547 0.16801 0.17091 0.17645 0.17992 0.18230 0.18434 0.18516 0.19063 0.19314 0.19676 0.19894 0.20324 0.20338 0.20507 0.20924 0.20950 0.21216 0.21651 0.22136 0.22259 0.22388 0.22762 0.23085 0.23163 0.23579 0.23740 0.24014 0.24439 0.24697 0.24916 0.25427 0.25666 0.25830 0.26091 0.26625 0.26980 0.27667 0.27992 0.28695 0.29376 0.29598 0.29876 0.29918 0.30551 0.30962 0.31334 0.32088 0.32256 0.32434 0.32696 0.33590 0.34062 0.34378 0.34521 0.34810 0.36289 0.36688 0.37224 0.38136 0.38251 0.39100 0.39984 0.40557 0.41637 0.42031 0.42941 0.43314 0.43751 0.44335 0.44937 0.45508 0.46166 0.46968 0.47832 0.49169 0.49378 0.50616 0.51559 0.52070 0.52779 0.53714 0.53742 0.54651 0.54972 0.56109 0.57270 0.57914 0.58052 0.58667 0.58850 0.59218 0.59930 0.60693 0.61239 0.61725 0.62229 0.62920 0.64063 0.64427 0.64765 0.65363 0.65910 0.66214 0.67376 0.67498 0.67695 0.68530 0.69078 0.69674 0.70131 0.70810 0.71469 0.71805 0.72055 0.72805 0.73033 0.74673 0.75007 0.75437 0.75753 0.76604 0.77015 0.78164 0.78566 0.79573 0.81218 0.81504 0.82738 0.83246 0.83797 0.84417 0.84674 0.85017 0.85327 0.85470 0.86209 0.87436 0.88308 0.88827 0.88998 0.89312 0.90571 0.92081 0.92871 0.92994 0.94015 0.95132 0.96978 0.98009 0.98481 0.99029 0.99411 1.00693 1.01665 1.02813 1.04195 1.05499 1.05887 1.06106 1.07805 1.08759 1.09875 1.11396 1.12038 1.13389 1.13675 1.14681 1.15554 1.18526 1.19285 1.19906 1.20773 1.22391 1.23489 1.25294 1.27516 1.28546 1.28871 1.29684 1.30851 1.32418 1.32985 1.34460 1.35919 1.37951 1.38297 1.41027 1.41851 1.42864 1.45141 1.46255 1.46462 1.48157 1.48992 1.50109 1.50441 1.51264 1.51833 1.53245 1.54115 1.55191 1.55852 1.56016 1.58019 1.58809 1.59238 1.60056 1.60527 1.60999 1.61610 1.62599 1.64218 1.65170 1.65513 1.66084 1.66674 1.67103 1.68410 1.69004 1.70340 1.71589 1.71911 1.72504 1.73706 1.74839 1.75418 1.76386 1.76998 1.77301 1.77901 1.78637 1.79715 1.81289 1.82558 1.83759 1.84345 1.84798 1.86497 1.88199 1.89881 1.90928 1.91317 1.92119 1.93144 1.94965 1.95832 1.96947 1.98724 1.99183 2.01525 2.01950 2.02540 2.03715 2.04466 2.04708 2.06807 2.07144 2.08367 2.09747 2.11694 2.13275 2.16130 2.17927 2.20138 2.21344 2.22817 2.23915 2.25473 2.26749 2.27323 2.28325 2.28611 2.29200 2.31386 2.32719 2.38021 2.38459 2.39571 2.39804 2.41540 2.42674 2.43151 2.43252 2.45900 2.47234 2.50360 2.51770 2.52081 2.52578 2.53456 2.54293 2.54956 2.55412 2.57797 2.57968 2.58701 2.59488 2.59979 2.61807 2.63256 2.64838 2.65090 2.66562 2.67127 2.67640 2.69713 2.70520 2.71095 2.71484 2.72735 2.74858 2.75416 2.76340 2.77307 2.78226 2.78830 2.79514 2.81572 2.82152 2.82761 2.83480 2.84926 2.85635 2.87096 2.87115 2.87546 2.89410 2.89497 2.92111 2.92743 2.93509 2.94126 2.96849 2.99276 3.00511 3.03117 3.03737 3.06304 3.07776 3.10322 3.12824 3.17032 3.18534 3.19424 3.20712 3.21134 3.24117 3.27622 3.29131 3.32674 3.33813 3.35241 3.42656 3.45746 3.48609 3.49534 3.55489 3.57851 3.60430 3.63543 3.65858 3.73507 3.74051 3.76301 3.77119 3.78439 3.78678 3.80129 3.80626 3.82012 3.83687 3.86269 3.88440 3.93082 3.97450 4.01562 4.11614 4.13146 4.14154 4.14829 4.20149 4.24546 4.29134 4.32416 4.44158 4.72925 4.79712 4.82107 5.07432 5.09196 5.21761 5.25205 5.41081 5.42010 5.69046 5.77811 9.76786 23.55538 23.71657 23.80451 23.83246 23.86667 23.88687 23.90335 23.94651 23.96349 23.97558 23.98273 24.02864 24.07655 24.16094 25.82487 26.11758 26.59775 35.42671 35.48049 35.63059 49.94541 49.96427 215.75930 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.338024 0.111143 -0.297989 0.384328 -0.067251 -0.167424 0.601526 0.333159 -1.114185 -0.611791 -0.578675 -0.562101 -0.300188 0.130869 0.603245 -0.556626 0.037131 -0.969555 -0.629538 0.914107 0.249815 0.178914 0.178480 0.161601 0.162782 0.181624 0.174659 0.166120 0.167986 0.166249 0.227246 0.182964 0.176404 0.227293 0.191126 0.191186 0.417342 1.00000 -6.2031 4.3410 1.7524 7.7713 -121.4878 -95.2707 -115.0318 1.5093 -7.4074 -15.3526 -10.8910 15.3261 -4.4350 1.5093 -7.4074 -15.3526 -90.3341 71.9246 1.8621 -47.9994 -9.2364 10.3776 0.4788 10.4775 -39.5071 -5.9687 -6823.4872 -1923.9806 -638.4313 156.6479 -101.3398 -109.4122 -230.6779 11.1835 -31.0187 -1401.9898 -1208.0255 -478.6146 -56.5663 27.8017 -6.4180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction triadimefon CONF26 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.7466905 RMSD=7.360e-09 Dipole=-2.851543,0.9861401,0.4943532 Quadrupole=-6.9565124,9.2147043,-2.2581919,-3.7158126,-2.123847,-13.3225581 PG=C01 [X(C14H17Cl1N3O2)] 0 5.3702115863 0.7067959546 0.5050935605 0 -0.2430361377 -0.5648051021 -0.8486021718 0 -3.1544455861 -0.3614786076 -1.2725803256 0 -1.4016578953 1.1705256565 0.2545682543 0 -1.7950275262 1.9861524918 -0.7556462446 0 -1.1667278745 3.2599622245 0.9167879097 0 -2.8840712323 -2.332542867 0.1086849004 0 -2.5198916576 -0.9628301762 -0.4327298227 0 -1.2268636588 -0.2897492583 0.1102501604 0 -1.6454566009 -3.2535587469 0.1211733294 0 -3.4029519287 -2.1261659335 1.5552797255 0 -3.9909990825 -2.9428809341 -0.760072493 0 1.0764880463 -0.2601575912 -0.4854389548 0 -1.0047673247 1.9807831213 1.2462769153 0 1.7111186416 -0.9618183747 0.5333679923 0 1.7317674298 0.7285221858 -1.207781537 0 -1.6611820313 3.2353711999 -0.3252972353 0 3.0351524984 -0.6621263465 0.8424372091 0 3.0593060613 1.0260066333 -0.9071940306 0 3.6918783978 0.3289306445 0.1174375567 0 -0.961350625 -0.6282980347 1.1113261974 0 -1.9487711474 -4.2358876975 0.4918518883 0 -1.2332773154 -3.3787924091 -0.8827570744 0 -0.8525833735 -2.8865257234 0.7765264387 0 -2.6404259362 -1.71386999 2.2207689252 0 -3.7008126439 -3.0989197133 1.9552816367 0 -4.2751184999 -1.4673587754 1.5718224351 0 -3.6551000538 -3.0728572297 -1.7920174296 0 -4.8843319123 -2.314854186 -0.7684744019 0 -4.2637917483 -3.922860317 -0.3613767048 0 -0.6080147047 1.5973282577 2.1736097558 0 1.1831902756 -1.738859322 1.0727346658 0 1.2098405534 1.253447511 -1.9986137503 0 -1.9306507571 4.0884896195 -0.9282968545 0 3.5479586677 -1.2006461576 1.6290777743 0 3.5881756947 1.7907898987 -1.4615089279 0 -2.2220894431 1.5971360976 -1.5962132352 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3702,.7068,.5051;-.243,-.5648,-.8486;-3.1544,-.3615,-1.2726;-1.4017,1.1705,.2546;-1.795,1.9862,-.7556;-1.1667,3.26,.9168;-2.8841,-2.3325,.1087;-2.5199,-.9628,-.4327;-1.2269,-.2897,.1103;-1.6455,-3.2536,.1212;-3.403,-2.1262,1.5553;-3.991,-2.9429,-.7601;1.0765,-.2602,-.4854;-1.0048,1.9808,1.2463;1.7111,-.9618,.5334;1.7318,.7285,-1.2078;-1.6612,3.2354,-.3253;3.0352,-.6621,.8424;3.0593,1.026,-.9072;3.6919,.3289,.1174;-.9614,-.6283,1.1113;-1.9488,-4.2359,.4919;-1.2333,-3.3788,-.8828;-.8526,-2.8865,.7765;-2.6404,-1.7139,2.2208;-3.7008,-3.0989,1.9553;-4.2751,-1.4674,1.5718;-3.6551,-3.0729,-1.792;-4.8843,-2.3149,-.7685;-4.2638,-3.9229,-.3614;-.608,1.5973,2.1736;1.1832,-1.7389,1.0727;1.2098,1.2534,-1.9986;-1.9307,4.0885,-.9283;3.548,-1.2006,1.6291;3.5882,1.7908,-1.4615;-2.2221,1.5971,-1.5962; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 triadimefon CONF26 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 77 77 1700.8815037590 37 37 37 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 -0.0419507374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.912530 0.000000 8.773318 2.949136 0.000000 6.792350 2.360246 2.784149 0.000000 7.386939 2.987424 2.761632 1.356658 0.000000 7.029917 4.312616 4.675381 2.204421 2.194171 0.000000 8.804993 3.319090 2.422001 3.806615 4.536983 5.905795 0.000000 8.119168 2.348498 1.212283 2.504802 3.053883 4.635108 1.517191 0.000000 6.683592 1.401060 2.373381 1.477763 2.500463 3.640683 2.630465 1.555566 0.000000 8.065445 3.183810 3.547355 4.432804 5.314674 6.579372 1.543565 2.513739 2.993243 0.000000 9.278845 4.266329 3.342554 4.070037 4.983670 5.866749 1.550634 2.466846 3.193101 2.533074 0.000000 10.126848 4.439629 2.761544 4.965309 5.396080 7.018806 1.533800 2.488355 3.928997 2.524814 2.524615 0.000000 4.511343 1.402085 4.304725 2.955617 3.655752 4.403351 4.509301 3.664761 2.379317 4.091138 5.264210 5.740371 0.000000 6.543145 3.383603 4.056100 1.340718 2.152263 1.330824 4.840525 3.712078 2.548568 5.392094 4.765900 6.097990 3.514581 0.000000 4.021695 2.426145 5.224516 3.783384 4.758692 5.123714 4.814043 4.339907 3.043427 4.085165 5.343569 6.173471 1.390342 4.067331 0.000000 4.021528 2.387793 5.006733 3.485999 3.771517 4.395823 5.692905 4.640903 3.395229 5.387832 6.492233 6.813934 1.388761 3.883192 2.426784 0.000000 7.518227 4.089783 4.008056 2.160367 1.328029 1.337111 5.717120 4.286469 3.578381 6.504291 5.942761 6.617241 4.442882 2.115353 5.452166 4.309893 0.000000 2.727682 3.689933 6.547886 4.836268 5.735668 5.748400 6.194021 5.707450 4.340454 5.398504 6.640839 7.558881 2.400250 4.844482 1.392266 2.799306 6.213666 0.000000 2.727038 3.666003 6.377251 4.612025 4.950697 5.116330 6.901855 5.942056 4.597571 6.442593 7.600049 8.092003 2.400763 4.697417 2.800764 1.393273 5.244321 2.431375 0.000000 1.763480 4.149162 7.020040 5.164417 5.797827 5.730267 7.094127 6.368471 4.957503 6.428172 7.644050 8.396510 2.747863 5.105034 2.400508 2.399565 6.107263 1.392518 1.391378 0.000000 6.499129 2.088379 3.250211 2.040508 3.319029 3.898537 2.758006 2.219250 1.089617 2.887975 2.898641 4.247140 2.614952 2.612930 2.754517 3.804222 4.181099 4.005681 4.793415 4.853518 0.000000 8.831637 4.264176 4.424694 5.439204 6.347730 7.548505 2.155070 3.448759 4.029737 1.092873 2.774247 2.722109 5.090552 6.333032 4.910809 6.409406 7.521313 6.142815 7.397682 7.265995 3.791233 0.000000 7.888233 2.983332 3.598198 4.692351 5.395772 6.878652 2.191510 2.773946 3.244733 1.092452 3.495795 2.794656 3.901123 5.771486 4.064067 5.076137 6.651393 5.345658 6.150538 6.245379 3.408157 1.770902 0.000000 7.190884 2.898789 3.984127 4.127177 5.194107 6.156109 2.209039 2.818301 2.706891 1.092176 2.772902 3.494848 3.494522 4.892292 3.214995 4.866715 6.272597 4.479597 5.783226 5.605862 2.285501 1.761660 1.772139 0.000000 8.542452 4.060649 3.781093 3.704083 4.823268 5.348940 2.214276 2.760370 2.912141 2.787276 1.092845 3.495702 4.822063 4.156378 4.727456 6.069293 5.651226 5.934488 7.055354 6.978189 2.286618 3.134982 3.792612 2.580182 0.000000 9.943339 5.122472 4.267458 5.138745 6.069523 6.923542 2.159704 3.414682 4.173249 2.759050 1.093148 2.735270 6.069455 5.794370 5.989828 7.359837 7.034513 7.249111 8.420688 8.353425 3.784294 2.550289 3.771143 3.089820 1.764445 0.000000 9.944710 4.788606 3.251078 4.117083 4.847133 5.695501 2.196435 2.711752 3.579779 3.494283 1.093149 2.774099 5.859126 4.763492 6.096638 6.973577 5.705033 7.390566 8.133645 8.295477 3.449223 3.773987 4.351016 3.789496 1.775984 1.771683 0.000000 10.050808 4.338495 2.805716 5.222338 5.488854 7.323539 2.180647 2.754737 4.154593 2.780579 3.487722 1.092992 5.657416 6.464888 6.217733 6.618924 6.776483 7.583631 7.916239 8.318430 4.654198 3.079003 2.604914 3.806079 4.356474 3.747669 3.778554 0.000000 10.766058 4.960919 2.657500 5.032247 5.295529 6.909361 2.184208 2.744316 4.272035 3.487542 2.762232 1.092031 6.311360 6.128845 6.857512 7.295745 6.433514 8.248926 8.618699 9.018083 4.665609 3.727775 3.804632 4.355322 3.785746 3.071534 2.562495 1.770090 0.000000 10.723736 5.261217 3.839841 5.874843 6.416126 7.925809 2.157243 3.436285 4.758662 2.745268 2.764548 1.092581 6.476833 6.932445 6.728142 7.635345 7.616768 8.084315 8.855335 9.033254 4.891739 2.487027 3.122798 3.742346 3.765957 2.522445 3.125200 1.771932 1.771012 0.000000 6.270262 3.733871 4.711418 2.120083 3.184450 2.157803 4.988811 4.123432 2.863824 5.368416 4.696639 6.376878 3.654907 1.079072 3.823350 4.202762 3.168104 4.488855 4.823588 4.932115 2.491326 6.217101 5.873169 4.702829 3.885480 5.627416 4.816856 6.842628 6.499840 7.089665 0.000000 4.882069 2.665344 5.119840 3.976853 5.107687 5.525817 4.221903 4.072034 2.972315 3.346793 4.627695 5.619705 2.150779 4.318914 1.083244 3.404359 5.898128 2.154566 3.883866 3.388490 2.415345 4.047438 3.514633 2.355685 3.992324 5.146080 5.487799 5.778876 6.366840 6.041204 3.943411 0.000000 4.886314 2.596039 4.709788 3.450164 3.333325 4.263068 5.836107 4.612459 3.572995 5.741021 6.732741 6.796462 2.144407 3.995350 3.401414 1.083222 3.869209 3.882365 2.159502 3.390120 4.234001 6.805296 5.354588 5.393920 6.436825 7.660999 7.087706 6.513620 7.168330 7.709433 4.564022 4.288099 0.000000 8.172702 4.950510 4.628004 3.192729 2.113770 2.162030 6.573736 5.109660 4.554434 7.422156 6.852574 7.328950 5.305633 3.166774 6.395667 4.978032 1.078904 7.096693 5.854820 6.844025 5.229502 8.444667 7.499914 7.260819 6.639862 7.944014 6.527984 7.416510 7.053551 8.363413 4.192502 6.903487 4.364141 0.000000 2.867452 4.573274 7.351602 5.657777 6.662589 6.529369 6.705505 6.412988 5.092691 5.784444 7.012645 8.098105 3.385833 5.567346 2.152115 3.881754 7.115685 1.082487 3.410196 2.155313 4.574879 6.381223 5.823560 4.788925 6.237756 7.500302 7.827832 8.191039 8.837038 8.508572 5.039572 2.488236 4.964828 8.033074 0.000000 2.866744 4.539016 7.080317 5.313011 5.432797 5.515784 7.833094 6.778591 5.475735 7.439170 8.562676 8.963456 3.386395 5.335103 3.883263 2.153844 5.561794 3.410396 1.082526 2.154265 5.759310 8.413931 7.092668 6.826890 8.039732 9.418762 9.035930 8.730942 9.440339 9.772895 5.555135 4.966364 2.496737 6.001765 4.301399 0.000000 7.927877 3.024825 2.193216 2.068936 1.019936 3.192797 4.334429 2.827686 2.731818 5.177950 5.018897 4.943675 3.945120 3.115896 5.153008 4.066737 2.147943 6.220119 5.356685 6.286490 3.724619 6.201523 5.123147 5.254395 5.070219 6.070641 4.862356 4.888834 4.803785 6.013629 4.100830 5.463339 3.472491 2.595745 7.177990 5.815052 0.000000 C14H17ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.4714,-.8175,.2513;-.3185,-.3929,-.8687;-3.0694,.6374,-1.1302;-.9029,1.5252,.3764;-1.0881,2.4783,-.5711;-.0674,3.4222,1.1263;-3.3127,-1.4119,.1376;-2.5989,-.1669,-.3548;-1.1501,.0855,.1523;-2.3826,-2.6399,.0408;-3.6999,-1.1584,1.6175;-4.5773,-1.636,-.7011;1.0458,-.49,-.5603;-.2589,2.1308,1.3843;1.4947,-1.4015,.3888;1.9254,.3198,-1.2668;-.5937,3.6122,-.0881;2.86,-1.5012,.6427;3.2931,.2175,-1.0216;3.7416,-.6894,-.0664;-.954,-.3741,1.1205;-2.9356,-3.52,.3785;-2.0589,-2.8131,-.9881;-1.4953,-2.5486,.6711;-2.8287,-1.0159,2.2617;-4.244,-2.0326,1.9847;-4.3511,-.2853,1.7115;-4.329,-1.7907,-1.7542;-5.2582,-.785,-.6324;-5.0993,-2.524,-.3369;.0478,1.5961,2.27;.79,-2.0326,.9164;1.5433,1.0166,-2.003;-.6348,4.5419,-.634;3.2294,-2.2082,1.3745;3.9948,.8375,-1.5648;-1.6375,2.2756,-1.4063; 0.4942961 0.1811653 0.1480129 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= 550 RedAO= T EigKep= 1.23D-06 NBF= 550 NBsUse= 550 1.00D-06 EigRej= -1.00D+00 NBFU= 550 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1318.74669045771 -1318.74669046 1 1.313972800454e+03 -6.471773260055e+03 2.138216638948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414916911 LenY= 1414591441 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0590 305.46 0.0182 0.000 77 78 0.70373 -1318.59752614 2 Singlet-A 4.2412 292.33 0.0049 0.000 75 78 0.54094 75 79 0.42133 76 78 0.11259 3 Singlet-A 4.7004 263.78 0.0010 0.000 76 78 0.68722 4 Singlet-A 4.7417 261.48 0.0048 0.000 77 79 0.69706 5 Singlet-A 5.0988 243.16 0.0245 0.000 75 78 0.18434 75 79 -0.24064 76 81 -0.29579 77 80 0.54197 6 Singlet-A 5.1045 242.89 0.0239 0.000 75 78 -0.39391 75 79 0.47710 76 79 0.11857 76 81 -0.14320 77 80 0.27105 7 Singlet-A 5.4030 229.47 0.0016 0.000 75 79 -0.15146 76 79 0.68762 8 Singlet-A 5.6345 220.04 0.1943 0.000 76 80 0.25469 77 80 -0.10797 77 81 0.64143 9 Singlet-A 5.7674 214.98 0.0061 0.000 68 78 -0.14762 69 78 -0.20892 69 79 0.10238 70 78 -0.27674 72 78 0.16520 73 78 0.54770 10 Singlet-A 5.9904 206.97 0.0053 0.000 77 82 0.65436 77 83 -0.19581 PT29793.400S 2024-12-24T04:21:13.000 -101.56916 -19.19935 -19.16843 -14.48035 -14.47116 -14.37330 -10.33318 -10.31105 -10.31052 -10.31031 -10.26300 -10.25673 -10.21714 -10.20792 -10.20724 -10.20649 -10.20526 -10.17923 -10.17507 -10.16710 -9.48372 -7.24825 -7.23861 -7.23824 -1.18130 -1.12201 -1.09913 -0.98267 -0.94233 -0.91286 -0.86265 -0.84711 -0.80185 -0.78526 -0.74555 -0.72398 -0.70666 -0.70530 -0.69881 -0.67899 -0.65409 -0.64075 -0.60712 -0.58102 -0.58028 -0.56764 -0.53839 -0.53534 -0.51225 -0.51018 -0.50271 -0.49709 -0.48633 -0.47641 -0.46820 -0.45655 -0.45161 -0.44323 -0.42724 -0.41516 -0.40345 -0.40191 -0.40014 -0.39751 -0.38920 -0.38125 -0.37486 -0.36450 -0.36035 -0.35693 -0.35198 -0.35017 -0.33990 -0.33269 -0.30006 -0.28946 -0.26616 -0.09376 -0.06983 -0.04631 -0.04136 -0.02399 -0.01212 -0.00177 0.00269 0.00389 0.01327 0.02153 0.02539 0.02618 0.02815 0.03237 0.04080 0.04206 0.04620 0.04924 0.05231 0.05441 0.05759 0.06270 0.06588 0.07164 0.07258 0.07593 0.08222 0.08564 0.08870 0.09207 0.09545 0.10162 0.10302 0.10657 0.11080 0.11210 0.11652 0.12001 0.12115 0.12383 0.12408 0.12943 0.13090 0.13435 0.14184 0.14208 0.14496 0.15219 0.15265 0.15804 0.16316 0.16547 0.16801 0.17091 0.17645 0.17992 0.18230 0.18434 0.18516 0.19063 0.19314 0.19676 0.19894 0.20324 0.20338 0.20507 0.20924 0.20950 0.21216 0.21651 0.22136 0.22259 0.22388 0.22762 0.23085 0.23163 0.23579 0.23740 0.24014 0.24439 0.24697 0.24916 0.25427 0.25666 0.25830 0.26091 0.26625 0.26980 0.27667 0.27992 0.28695 0.29376 0.29598 0.29876 0.29918 0.30551 0.30962 0.31334 0.32088 0.32256 0.32434 0.32696 0.33590 0.34062 0.34378 0.34521 0.34810 0.36289 0.36688 0.37224 0.38136 0.38251 0.39100 0.39984 0.40557 0.41637 0.42031 0.42941 0.43314 0.43751 0.44335 0.44937 0.45508 0.46166 0.46968 0.47832 0.49169 0.49378 0.50616 0.51559 0.52070 0.52779 0.53714 0.53742 0.54651 0.54972 0.56109 0.57270 0.57914 0.58052 0.58667 0.58850 0.59218 0.59930 0.60693 0.61239 0.61725 0.62229 0.62920 0.64063 0.64427 0.64765 0.65363 0.65910 0.66214 0.67376 0.67498 0.67695 0.68530 0.69078 0.69674 0.70131 0.70810 0.71469 0.71805 0.72055 0.72805 0.73033 0.74673 0.75007 0.75437 0.75753 0.76604 0.77015 0.78164 0.78566 0.79573 0.81218 0.81504 0.82738 0.83246 0.83797 0.84417 0.84674 0.85017 0.85327 0.85470 0.86209 0.87436 0.88308 0.88827 0.88998 0.89312 0.90571 0.92081 0.92871 0.92994 0.94015 0.95132 0.96978 0.98009 0.98481 0.99029 0.99411 1.00693 1.01665 1.02813 1.04195 1.05499 1.05887 1.06106 1.07805 1.08759 1.09875 1.11396 1.12038 1.13389 1.13675 1.14681 1.15554 1.18526 1.19285 1.19906 1.20773 1.22391 1.23489 1.25294 1.27516 1.28546 1.28871 1.29684 1.30851 1.32418 1.32985 1.34460 1.35919 1.37951 1.38297 1.41027 1.41851 1.42864 1.45141 1.46255 1.46462 1.48157 1.48992 1.50109 1.50441 1.51264 1.51833 1.53245 1.54115 1.55191 1.55852 1.56016 1.58019 1.58809 1.59238 1.60057 1.60527 1.60999 1.61610 1.62599 1.64218 1.65170 1.65513 1.66084 1.66674 1.67103 1.68410 1.69004 1.70340 1.71589 1.71911 1.72504 1.73706 1.74839 1.75418 1.76386 1.76998 1.77301 1.77901 1.78637 1.79715 1.81289 1.82558 1.83759 1.84345 1.84798 1.86497 1.88199 1.89881 1.90928 1.91317 1.92119 1.93144 1.94965 1.95832 1.96947 1.98724 1.99183 2.01525 2.01950 2.02540 2.03715 2.04466 2.04708 2.06807 2.07144 2.08367 2.09747 2.11694 2.13275 2.16130 2.17927 2.20138 2.21344 2.22817 2.23915 2.25473 2.26749 2.27323 2.28325 2.28611 2.29200 2.31386 2.32719 2.38021 2.38459 2.39571 2.39804 2.41540 2.42674 2.43151 2.43252 2.45900 2.47234 2.50360 2.51770 2.52081 2.52578 2.53456 2.54293 2.54956 2.55412 2.57797 2.57968 2.58701 2.59488 2.59979 2.61807 2.63256 2.64838 2.65090 2.66562 2.67127 2.67640 2.69713 2.70520 2.71095 2.71484 2.72735 2.74858 2.75416 2.76340 2.77307 2.78226 2.78830 2.79514 2.81572 2.82152 2.82761 2.83480 2.84926 2.85635 2.87096 2.87115 2.87546 2.89410 2.89497 2.92111 2.92743 2.93509 2.94126 2.96849 2.99276 3.00511 3.03117 3.03737 3.06304 3.07776 3.10322 3.12824 3.17032 3.18534 3.19424 3.20712 3.21134 3.24117 3.27622 3.29131 3.32674 3.33813 3.35241 3.42656 3.45746 3.48609 3.49534 3.55489 3.57851 3.60430 3.63543 3.65858 3.73507 3.74051 3.76301 3.77119 3.78439 3.78678 3.80129 3.80626 3.82012 3.83687 3.86269 3.88440 3.93082 3.97450 4.01562 4.11614 4.13146 4.14154 4.14829 4.20149 4.24546 4.29134 4.32416 4.44158 4.72925 4.79712 4.82107 5.07432 5.09196 5.21761 5.25205 5.41081 5.42010 5.69046 5.77811 9.76786 23.55538 23.71657 23.80451 23.83246 23.86667 23.88687 23.90335 23.94651 23.96349 23.97558 23.98273 24.02864 24.07655 24.16094 25.82487 26.11758 26.59775 35.42671 35.48049 35.63059 49.94541 49.96427 215.75930 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.338025 0.111142 -0.297989 0.384328 -0.067251 -0.167424 0.601526 0.333159 -1.114185 -0.611791 -0.578675 -0.562101 -0.300188 0.130869 0.603245 -0.556626 0.037131 -0.969555 -0.629538 0.914106 0.249815 0.178914 0.178480 0.161601 0.162782 0.181624 0.174659 0.166120 0.167986 0.166249 0.227246 0.182964 0.176404 0.227293 0.191126 0.191186 0.417342 1.00000 -6.2031 4.3410 1.7524 7.7713 -121.4878 -95.2707 -115.0318 1.5093 -7.4074 -15.3526 -10.8910 15.3261 -4.4350 1.5093 -7.4074 -15.3526 -90.3341 71.9246 1.8621 -47.9994 -9.2364 10.3776 0.4788 10.4775 -39.5071 -5.9687 -6823.4871 -1923.9808 -638.4313 156.6480 -101.3398 -109.4122 -230.6780 11.1835 -31.0187 -1401.9898 -1208.0255 -478.6146 -56.5663 27.8017 -6.4180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum triadimefon CONF26 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.7466905 RMSD=7.435e-09 PG=C01 [X(C14H17Cl1N3O2)] 0 5.3702115863 0.7067959546 0.5050935605 0 -0.2430361377 -0.5648051021 -0.8486021718 0 -3.1544455861 -0.3614786076 -1.2725803256 0 -1.4016578953 1.1705256565 0.2545682543 0 -1.7950275262 1.9861524918 -0.7556462446 0 -1.1667278745 3.2599622245 0.9167879097 0 -2.8840712323 -2.332542867 0.1086849004 0 -2.5198916576 -0.9628301762 -0.4327298227 0 -1.2268636588 -0.2897492583 0.1102501604 0 -1.6454566009 -3.2535587469 0.1211733294 0 -3.4029519287 -2.1261659335 1.5552797255 0 -3.9909990825 -2.9428809341 -0.760072493 0 1.0764880463 -0.2601575912 -0.4854389548 0 -1.0047673247 1.9807831213 1.2462769153 0 1.7111186416 -0.9618183747 0.5333679923 0 1.7317674298 0.7285221858 -1.207781537 0 -1.6611820313 3.2353711999 -0.3252972353 0 3.0351524984 -0.6621263465 0.8424372091 0 3.0593060613 1.0260066333 -0.9071940306 0 3.6918783978 0.3289306445 0.1174375567 0 -0.961350625 -0.6282980347 1.1113261974 0 -1.9487711474 -4.2358876975 0.4918518883 0 -1.2332773154 -3.3787924091 -0.8827570744 0 -0.8525833735 -2.8865257234 0.7765264387 0 -2.6404259362 -1.71386999 2.2207689252 0 -3.7008126439 -3.0989197133 1.9552816367 0 -4.2751184999 -1.4673587754 1.5718224351 0 -3.6551000538 -3.0728572297 -1.7920174296 0 -4.8843319123 -2.314854186 -0.7684744019 0 -4.2637917483 -3.922860317 -0.3613767048 0 -0.6080147047 1.5973282577 2.1736097558 0 1.1831902756 -1.738859322 1.0727346658 0 1.2098405534 1.253447511 -1.9986137503 0 -1.9306507571 4.0884896195 -0.9282968545 0 3.5479586677 -1.2006461576 1.6290777743 0 3.5881756947 1.7907898987 -1.4615089279 0 -2.2220894431 1.5971360976 -1.5962132352 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3702,.7068,.5051;-.243,-.5648,-.8486;-3.1544,-.3615,-1.2726;-1.4017,1.1705,.2546;-1.795,1.9862,-.7556;-1.1667,3.26,.9168;-2.8841,-2.3325,.1087;-2.5199,-.9628,-.4327;-1.2269,-.2897,.1103;-1.6455,-3.2536,.1212;-3.403,-2.1262,1.5553;-3.991,-2.9429,-.7601;1.0765,-.2602,-.4854;-1.0048,1.9808,1.2463;1.7111,-.9618,.5334;1.7318,.7285,-1.2078;-1.6612,3.2354,-.3253;3.0352,-.6621,.8424;3.0593,1.026,-.9072;3.6919,.3289,.1174;-.9614,-.6283,1.1113;-1.9488,-4.2359,.4919;-1.2333,-3.3788,-.8828;-.8526,-2.8865,.7765;-2.6404,-1.7139,2.2208;-3.7008,-3.0989,1.9553;-4.2751,-1.4674,1.5718;-3.6551,-3.0729,-1.792;-4.8843,-2.3149,-.7685;-4.2638,-3.9229,-.3614;-.608,1.5973,2.1736;1.1832,-1.7389,1.0727;1.2098,1.2534,-1.9986;-1.9307,4.0885,-.9283;3.548,-1.2006,1.6291;3.5882,1.7908,-1.4615;-2.2221,1.5971,-1.5962; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimefon CONF26 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 77 77 1700.8815037590 37 37 37 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 -0.0419507374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.912530 0.000000 8.773318 2.949136 0.000000 6.792350 2.360246 2.784149 0.000000 7.386939 2.987424 2.761632 1.356658 0.000000 7.029917 4.312616 4.675381 2.204421 2.194171 0.000000 8.804993 3.319090 2.422001 3.806615 4.536983 5.905795 0.000000 8.119168 2.348498 1.212283 2.504802 3.053883 4.635108 1.517191 0.000000 6.683592 1.401060 2.373381 1.477763 2.500463 3.640683 2.630465 1.555566 0.000000 8.065445 3.183810 3.547355 4.432804 5.314674 6.579372 1.543565 2.513739 2.993243 0.000000 9.278845 4.266329 3.342554 4.070037 4.983670 5.866749 1.550634 2.466846 3.193101 2.533074 0.000000 10.126848 4.439629 2.761544 4.965309 5.396080 7.018806 1.533800 2.488355 3.928997 2.524814 2.524615 0.000000 4.511343 1.402085 4.304725 2.955617 3.655752 4.403351 4.509301 3.664761 2.379317 4.091138 5.264210 5.740371 0.000000 6.543145 3.383603 4.056100 1.340718 2.152263 1.330824 4.840525 3.712078 2.548568 5.392094 4.765900 6.097990 3.514581 0.000000 4.021695 2.426145 5.224516 3.783384 4.758692 5.123714 4.814043 4.339907 3.043427 4.085165 5.343569 6.173471 1.390342 4.067331 0.000000 4.021528 2.387793 5.006733 3.485999 3.771517 4.395823 5.692905 4.640903 3.395229 5.387832 6.492233 6.813934 1.388761 3.883192 2.426784 0.000000 7.518227 4.089783 4.008056 2.160367 1.328029 1.337111 5.717120 4.286469 3.578381 6.504291 5.942761 6.617241 4.442882 2.115353 5.452166 4.309893 0.000000 2.727682 3.689933 6.547886 4.836268 5.735668 5.748400 6.194021 5.707450 4.340454 5.398504 6.640839 7.558881 2.400250 4.844482 1.392266 2.799306 6.213666 0.000000 2.727038 3.666003 6.377251 4.612025 4.950697 5.116330 6.901855 5.942056 4.597571 6.442593 7.600049 8.092003 2.400763 4.697417 2.800764 1.393273 5.244321 2.431375 0.000000 1.763480 4.149162 7.020040 5.164417 5.797827 5.730267 7.094127 6.368471 4.957503 6.428172 7.644050 8.396510 2.747863 5.105034 2.400508 2.399565 6.107263 1.392518 1.391378 0.000000 6.499129 2.088379 3.250211 2.040508 3.319029 3.898537 2.758006 2.219250 1.089617 2.887975 2.898641 4.247140 2.614952 2.612930 2.754517 3.804222 4.181099 4.005681 4.793415 4.853518 0.000000 8.831637 4.264176 4.424694 5.439204 6.347730 7.548505 2.155070 3.448759 4.029737 1.092873 2.774247 2.722109 5.090552 6.333032 4.910809 6.409406 7.521313 6.142815 7.397682 7.265995 3.791233 0.000000 7.888233 2.983332 3.598198 4.692351 5.395772 6.878652 2.191510 2.773946 3.244733 1.092452 3.495795 2.794656 3.901123 5.771486 4.064067 5.076137 6.651393 5.345658 6.150538 6.245379 3.408157 1.770902 0.000000 7.190884 2.898789 3.984127 4.127177 5.194107 6.156109 2.209039 2.818301 2.706891 1.092176 2.772902 3.494848 3.494522 4.892292 3.214995 4.866715 6.272597 4.479597 5.783226 5.605862 2.285501 1.761660 1.772139 0.000000 8.542452 4.060649 3.781093 3.704083 4.823268 5.348940 2.214276 2.760370 2.912141 2.787276 1.092845 3.495702 4.822063 4.156378 4.727456 6.069293 5.651226 5.934488 7.055354 6.978189 2.286618 3.134982 3.792612 2.580182 0.000000 9.943339 5.122472 4.267458 5.138745 6.069523 6.923542 2.159704 3.414682 4.173249 2.759050 1.093148 2.735270 6.069455 5.794370 5.989828 7.359837 7.034513 7.249111 8.420688 8.353425 3.784294 2.550289 3.771143 3.089820 1.764445 0.000000 9.944710 4.788606 3.251078 4.117083 4.847133 5.695501 2.196435 2.711752 3.579779 3.494283 1.093149 2.774099 5.859126 4.763492 6.096638 6.973577 5.705033 7.390566 8.133645 8.295477 3.449223 3.773987 4.351016 3.789496 1.775984 1.771683 0.000000 10.050808 4.338495 2.805716 5.222338 5.488854 7.323539 2.180647 2.754737 4.154593 2.780579 3.487722 1.092992 5.657416 6.464888 6.217733 6.618924 6.776483 7.583631 7.916239 8.318430 4.654198 3.079003 2.604914 3.806079 4.356474 3.747669 3.778554 0.000000 10.766058 4.960919 2.657500 5.032247 5.295529 6.909361 2.184208 2.744316 4.272035 3.487542 2.762232 1.092031 6.311360 6.128845 6.857512 7.295745 6.433514 8.248926 8.618699 9.018083 4.665609 3.727775 3.804632 4.355322 3.785746 3.071534 2.562495 1.770090 0.000000 10.723736 5.261217 3.839841 5.874843 6.416126 7.925809 2.157243 3.436285 4.758662 2.745268 2.764548 1.092581 6.476833 6.932445 6.728142 7.635345 7.616768 8.084315 8.855335 9.033254 4.891739 2.487027 3.122798 3.742346 3.765957 2.522445 3.125200 1.771932 1.771012 0.000000 6.270262 3.733871 4.711418 2.120083 3.184450 2.157803 4.988811 4.123432 2.863824 5.368416 4.696639 6.376878 3.654907 1.079072 3.823350 4.202762 3.168104 4.488855 4.823588 4.932115 2.491326 6.217101 5.873169 4.702829 3.885480 5.627416 4.816856 6.842628 6.499840 7.089665 0.000000 4.882069 2.665344 5.119840 3.976853 5.107687 5.525817 4.221903 4.072034 2.972315 3.346793 4.627695 5.619705 2.150779 4.318914 1.083244 3.404359 5.898128 2.154566 3.883866 3.388490 2.415345 4.047438 3.514633 2.355685 3.992324 5.146080 5.487799 5.778876 6.366840 6.041204 3.943411 0.000000 4.886314 2.596039 4.709788 3.450164 3.333325 4.263068 5.836107 4.612459 3.572995 5.741021 6.732741 6.796462 2.144407 3.995350 3.401414 1.083222 3.869209 3.882365 2.159502 3.390120 4.234001 6.805296 5.354588 5.393920 6.436825 7.660999 7.087706 6.513620 7.168330 7.709433 4.564022 4.288099 0.000000 8.172702 4.950510 4.628004 3.192729 2.113770 2.162030 6.573736 5.109660 4.554434 7.422156 6.852574 7.328950 5.305633 3.166774 6.395667 4.978032 1.078904 7.096693 5.854820 6.844025 5.229502 8.444667 7.499914 7.260819 6.639862 7.944014 6.527984 7.416510 7.053551 8.363413 4.192502 6.903487 4.364141 0.000000 2.867452 4.573274 7.351602 5.657777 6.662589 6.529369 6.705505 6.412988 5.092691 5.784444 7.012645 8.098105 3.385833 5.567346 2.152115 3.881754 7.115685 1.082487 3.410196 2.155313 4.574879 6.381223 5.823560 4.788925 6.237756 7.500302 7.827832 8.191039 8.837038 8.508572 5.039572 2.488236 4.964828 8.033074 0.000000 2.866744 4.539016 7.080317 5.313011 5.432797 5.515784 7.833094 6.778591 5.475735 7.439170 8.562676 8.963456 3.386395 5.335103 3.883263 2.153844 5.561794 3.410396 1.082526 2.154265 5.759310 8.413931 7.092668 6.826890 8.039732 9.418762 9.035930 8.730942 9.440339 9.772895 5.555135 4.966364 2.496737 6.001765 4.301399 0.000000 7.927877 3.024825 2.193216 2.068936 1.019936 3.192797 4.334429 2.827686 2.731818 5.177950 5.018897 4.943675 3.945120 3.115896 5.153008 4.066737 2.147943 6.220119 5.356685 6.286490 3.724619 6.201523 5.123147 5.254395 5.070219 6.070641 4.862356 4.888834 4.803785 6.013629 4.100830 5.463339 3.472491 2.595745 7.177990 5.815052 0.000000 C14H17ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.4714,-.8175,.2513;-.3185,-.3929,-.8687;-3.0694,.6374,-1.1302;-.9029,1.5252,.3764;-1.0881,2.4783,-.5711;-.0674,3.4222,1.1263;-3.3127,-1.4119,.1376;-2.5989,-.1669,-.3548;-1.1501,.0855,.1523;-2.3826,-2.6399,.0408;-3.6999,-1.1584,1.6175;-4.5773,-1.636,-.7011;1.0458,-.49,-.5603;-.2589,2.1308,1.3843;1.4947,-1.4015,.3888;1.9254,.3198,-1.2668;-.5937,3.6122,-.0881;2.86,-1.5012,.6427;3.2931,.2175,-1.0216;3.7416,-.6894,-.0664;-.954,-.3741,1.1205;-2.9356,-3.52,.3785;-2.0589,-2.8131,-.9881;-1.4953,-2.5486,.6711;-2.8287,-1.0159,2.2617;-4.244,-2.0326,1.9847;-4.3511,-.2853,1.7115;-4.329,-1.7907,-1.7542;-5.2582,-.785,-.6324;-5.0993,-2.524,-.3369;.0478,1.5961,2.27;.79,-2.0326,.9164;1.5433,1.0166,-2.003;-.6348,4.5419,-.634;3.2294,-2.2082,1.3745;3.9948,.8375,-1.5648;-1.6375,2.2756,-1.4063; 0.4942961 0.1811653 0.1480129 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= 941 RedAO= T EigKep= 1.02D-06 NBF= 941 NBsUse= 940 1.00D-06 EigRej= 8.43D-07 NBFU= 940 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= 1045 1045 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1318.75176093824 -1318.81152722811 -0.059766289864 -1318.81151272488 0.000014503223 -1318.81184247432 -0.000329749440 -1318.81188860649 -0.000046132170 -1318.81189211128 -0.000003504792 -1318.81189258216 -0.000000470875 -1318.81189260933 -0.000000027167 -1318.81189261526 -0.000000005932 -1318.81189261523 0.000000000031 -1318.81189261550 -0.000000000274 -1318.81189261542 0.000000000086 -1318.81189262 12 1.313690314473e+03 -6.471922606205e+03 2.138583268921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413307927 LenY= 1412181145 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. PT28110.100S 2024-12-24T05:20:38.000 -101.56711 -19.19837 -19.16686 -14.47811 -14.46883 -14.37168 -10.33005 -10.30807 -10.30774 -10.30771 -10.26074 -10.25447 -10.21573 -10.20597 -10.20530 -10.20444 -10.20325 -10.17796 -10.17378 -10.16590 -9.48181 -7.24562 -7.23709 -7.23672 -1.17646 -1.11802 -1.09489 -0.97874 -0.93891 -0.90981 -0.85992 -0.84571 -0.79887 -0.78318 -0.74318 -0.72072 -0.70566 -0.70393 -0.69717 -0.67683 -0.65204 -0.63849 -0.60510 -0.57880 -0.57834 -0.56496 -0.53678 -0.53308 -0.51045 -0.50824 -0.50093 -0.49489 -0.48478 -0.47498 -0.46716 -0.45485 -0.45066 -0.44229 -0.42623 -0.41434 -0.40224 -0.40068 -0.39914 -0.39663 -0.38864 -0.38103 -0.37380 -0.36315 -0.35934 -0.35613 -0.35154 -0.34953 -0.33908 -0.33184 -0.29886 -0.28888 -0.26522 -0.09229 -0.06840 -0.04653 -0.04158 -0.02389 -0.01330 -0.00345 0.00165 0.00302 0.01219 0.02013 0.02400 0.02513 0.02692 0.03112 0.03907 0.04119 0.04470 0.04788 0.05067 0.05322 0.05613 0.06137 0.06457 0.07018 0.07117 0.07469 0.08086 0.08535 0.08686 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1.17150 1.18202 1.18556 1.18805 1.19345 1.20002 1.20193 1.20859 1.21452 1.21721 1.21914 1.22599 1.23097 1.23480 1.24080 1.24406 1.24974 1.25652 1.26324 1.26889 1.27266 1.27431 1.28009 1.28924 1.29040 1.30052 1.30306 1.30533 1.31357 1.31784 1.32705 1.33235 1.33473 1.34033 1.34441 1.35032 1.35925 1.36455 1.37002 1.37930 1.38115 1.39380 1.39806 1.40278 1.40613 1.41280 1.41787 1.42321 1.42622 1.43054 1.43774 1.44352 1.45042 1.45300 1.46662 1.46998 1.48488 1.48886 1.49411 1.49536 1.50019 1.50766 1.51281 1.52332 1.52754 1.53313 1.54133 1.54911 1.55591 1.55890 1.56381 1.57117 1.58063 1.58557 1.58762 1.59917 1.60827 1.61970 1.63137 1.63776 1.65065 1.65408 1.66012 1.66613 1.67005 1.67517 1.68899 1.69299 1.71075 1.71695 1.72122 1.72876 1.75497 1.76008 1.76624 1.77526 1.79249 1.80162 1.80742 1.81845 1.82228 1.84010 1.85367 1.85661 1.86441 1.86884 1.87867 1.88848 1.89283 1.90231 1.90998 1.91366 1.92475 1.94173 1.94521 1.96544 1.97550 1.97793 1.98274 1.99524 2.00462 2.01020 2.03091 2.03929 2.04860 2.05759 2.07193 2.08092 2.08584 2.08850 2.10313 2.10547 2.11740 2.11949 2.12843 2.14067 2.14464 2.15672 2.17259 2.18516 2.19027 2.19373 2.20491 2.21220 2.22304 2.23254 2.24806 2.25253 2.26335 2.26847 2.27614 2.30318 2.31432 2.32201 2.33895 2.34941 2.35304 2.36673 2.37669 2.38766 2.39665 2.40060 2.40816 2.41518 2.43269 2.45870 2.46596 2.47185 2.48148 2.50938 2.51189 2.52543 2.53341 2.54405 2.55502 2.56263 2.58921 2.60243 2.61693 2.63144 2.64358 2.65764 2.69027 2.69659 2.73154 2.74861 2.75319 2.77235 2.77839 2.78318 2.79434 2.80144 2.81039 2.81400 2.81975 2.82702 2.83096 2.84314 2.85139 2.85688 2.86294 2.87477 2.88098 2.88167 2.90076 2.90528 2.91066 2.91746 2.93583 2.93962 2.94120 2.94880 2.95224 2.96118 2.97350 2.97744 2.99048 3.00071 3.00643 3.00910 3.02017 3.02920 3.03773 3.05251 3.06846 3.07430 3.08123 3.08839 3.09392 3.10126 3.10423 3.11676 3.13756 3.14254 3.14782 3.15885 3.16334 3.17284 3.17701 3.18150 3.19664 3.20631 3.21475 3.23151 3.24066 3.24702 3.24834 3.25238 3.26307 3.26723 3.26884 3.28052 3.28442 3.28903 3.30250 3.30917 3.32210 3.32388 3.34521 3.34983 3.35778 3.36325 3.37704 3.39228 3.39623 3.41150 3.41887 3.42549 3.43106 3.44059 3.45771 3.46846 3.47608 3.48147 3.48668 3.49338 3.50867 3.51548 3.52956 3.53654 3.54928 3.56227 3.57337 3.58750 3.59415 3.61275 3.62188 3.63210 3.63311 3.64215 3.65456 3.67042 3.67512 3.68311 3.69668 3.71262 3.71730 3.73301 3.75057 3.76456 3.76909 3.77894 3.79613 3.79762 3.81143 3.82052 3.83198 3.85416 3.85857 3.88248 3.88902 3.89412 3.90653 3.92051 3.92967 3.92995 3.94835 3.95272 3.96029 3.97542 3.97978 3.98127 3.99148 3.99796 4.01711 4.03666 4.05048 4.06835 4.08547 4.08892 4.11143 4.13374 4.13521 4.13808 4.16160 4.17049 4.20256 4.20717 4.21851 4.22770 4.24458 4.25965 4.28198 4.29859 4.29988 4.31599 4.31770 4.32801 4.33528 4.34272 4.34877 4.35166 4.35832 4.36582 4.37748 4.38039 4.38444 4.39229 4.40057 4.41060 4.42714 4.42981 4.43609 4.46005 4.46834 4.47980 4.48543 4.49831 4.51275 4.51746 4.52888 4.53499 4.54369 4.55455 4.56560 4.57831 4.58810 4.59626 4.60676 4.61806 4.63413 4.63869 4.64785 4.68328 4.70797 4.71210 4.72992 4.75537 4.76164 4.77013 4.77436 4.77917 4.79085 4.79997 4.81350 4.83538 4.85850 4.86999 4.88875 4.89994 4.94175 4.95450 4.97403 4.99376 5.00288 5.02628 5.07141 5.08382 5.10252 5.10706 5.13045 5.14678 5.17370 5.17629 5.22231 5.25866 5.28971 5.30665 5.35042 5.36094 5.38031 5.40083 5.41049 5.41503 5.42524 5.44657 5.48736 5.49055 5.50558 5.57378 5.59811 5.63635 5.66176 5.68320 5.68874 5.73627 5.78491 5.78869 5.80224 5.81804 5.82700 5.84924 5.86541 5.88979 5.89777 5.90207 5.92540 5.94149 5.95329 5.98320 6.07779 6.15630 6.19415 6.24499 6.29100 6.33028 6.35418 6.54005 6.56697 6.57559 6.65714 6.69921 6.75077 6.77338 7.07222 7.10869 7.12436 7.13539 7.16605 7.17644 7.20234 7.21934 7.23612 7.25513 7.26315 7.27561 7.28249 7.29408 7.30007 7.31177 7.32189 7.32547 7.33361 7.34190 7.35847 7.36619 7.39427 7.42219 7.43308 7.44248 7.48700 7.54869 7.56763 7.57711 7.59573 7.60280 7.61128 7.63268 7.64831 7.67857 7.71661 7.76264 7.77620 7.81216 7.83638 7.86669 7.87618 7.90290 7.91572 7.92793 7.94522 7.95655 7.96676 7.99179 8.00575 8.01082 8.05505 8.10688 8.16966 8.17470 8.24658 8.26188 8.27118 8.32431 8.35445 8.39372 8.41616 8.44733 8.52962 8.64341 8.69240 8.72936 8.82777 9.36288 10.01755 10.09492 10.39217 10.41698 10.49575 10.52828 10.57479 10.61510 10.71669 10.81825 10.84816 10.98473 11.08049 11.27809 11.49386 12.25845 14.41171 14.47238 14.48365 14.50060 14.64599 14.68479 14.79559 14.96887 15.06257 15.13556 23.89971 24.30083 24.37186 24.39896 24.42103 24.51642 24.92035 24.93323 24.95758 24.96739 25.12139 25.36758 25.38780 25.78839 26.03207 27.08161 28.07645 36.12071 36.15401 36.31373 50.29457 50.43843 216.02728 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.329945 -0.597171 -0.775294 -0.275166 -0.450020 -0.912215 -0.233359 0.811592 0.526838 -0.532409 -0.326082 -0.322903 0.604896 0.503438 0.397574 -0.662529 0.688924 -1.178739 -0.338165 1.151219 0.183106 0.168355 0.176235 0.214461 0.175407 0.168266 0.174056 0.163994 0.160866 0.160542 0.251445 0.186674 0.171885 0.244161 0.169772 0.167549 0.312739 1.00000 -6.2500 4.3398 1.6739 7.7910 -121.0734 -94.8212 -114.5644 1.4699 -7.3124 -14.8892 -10.9204 15.3318 -4.4114 1.4699 -7.3124 -14.8892 -91.6695 73.0577 1.6780 -47.4163 -8.9629 9.9349 0.3654 10.6445 -38.9032 -5.5691 -6813.0074 -1915.8861 -636.7046 153.4881 -101.6355 -109.8693 -225.6382 11.4728 -29.5456 -1399.0471 -1204.5118 -477.1273 -55.0108 27.8661 -6.7826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 APULGAR 2024-12-24T00:00:00.000 0 Single Point triadimefonCONF26 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.8118926 RMSD=4.291e-09 Dipole=-2.8675196,0.9790319,0.4629106 Quadrupole=-6.9576556,9.2352342,-2.2775787,-3.7670752,-2.1504497,-12.9744284 PG=C01 [X(C14H17Cl1N3O2)] 0 5.3702115863 0.7067959546 0.5050935605 0 -0.2430361377 -0.5648051021 -0.8486021718 0 -3.1544455861 -0.3614786076 -1.2725803256 0 -1.4016578953 1.1705256565 0.2545682543 0 -1.7950275262 1.9861524918 -0.7556462446 0 -1.1667278745 3.2599622245 0.9167879097 0 -2.8840712323 -2.332542867 0.1086849004 0 -2.5198916576 -0.9628301762 -0.4327298227 0 -1.2268636588 -0.2897492583 0.1102501604 0 -1.6454566009 -3.2535587469 0.1211733294 0 -3.4029519287 -2.1261659335 1.5552797255 0 -3.9909990825 -2.9428809341 -0.760072493 0 1.0764880463 -0.2601575912 -0.4854389548 0 -1.0047673247 1.9807831213 1.2462769153 0 1.7111186416 -0.9618183747 0.5333679923 0 1.7317674298 0.7285221858 -1.207781537 0 -1.6611820313 3.2353711999 -0.3252972353 0 3.0351524984 -0.6621263465 0.8424372091 0 3.0593060613 1.0260066333 -0.9071940306 0 3.6918783978 0.3289306445 0.1174375567 0 -0.961350625 -0.6282980347 1.1113261974 0 -1.9487711474 -4.2358876975 0.4918518883 0 -1.2332773154 -3.3787924091 -0.8827570744 0 -0.8525833735 -2.8865257234 0.7765264387 0 -2.6404259362 -1.71386999 2.2207689252 0 -3.7008126439 -3.0989197133 1.9552816367 0 -4.2751184999 -1.4673587754 1.5718224351 0 -3.6551000538 -3.0728572297 -1.7920174296 0 -4.8843319123 -2.314854186 -0.7684744019 0 -4.2637917483 -3.922860317 -0.3613767048 0 -0.6080147047 1.5973282577 2.1736097558 0 1.1831902756 -1.738859322 1.0727346658 0 1.2098405534 1.253447511 -1.9986137503 0 -1.9306507571 4.0884896195 -0.9282968545 0 3.5479586677 -1.2006461576 1.6290777743 0 3.5881756947 1.7907898987 -1.4615089279 0 -2.2220894431 1.5971360976 -1.5962132352