Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF5 octanol EM64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1785,2.4691,-1.2514;-5.4098,-.6129,-.1041;2.8075,1.38,1.9152;1.2489,-1.4145,.1917;1.775,-2.4355,.8809;.6807,-3.1877,-.9226;3.6716,.8157,-.2401;2.8276,.3443,.9702;3.7358,-.2855,-1.2994;5.0952,1.0906,.2525;3.0983,2.0836,-.8697;1.4117,-.0748,.6153;.366,.7486,.6834;-1.0419,.3927,.4719;.6002,-1.883,-.8845;-1.857,1.1401,-.3754;-1.6321,-.6782,1.1448;1.4053,-3.4743,.1802;-3.198,.8456,-.5635;-2.9663,-.9994,.9752;-3.7386,-.2303,.1186;3.3297,-.544,1.3802;4.4706,-.0217,-2.0625;4.04,-1.2467,-.8784;2.7871,-.4261,-1.8185;5.5414,.2008,.7053;5.1345,1.8947,.987;5.7331,1.3822,-.585;2.0904,1.9312,-1.2615;3.7231,2.3942,-1.7107;3.0631,2.9192,-.1696;.5772,1.7816,.9339;2.4257,1.0425,2.7329;.1124,-1.2432,-1.6036;-1.0379,-1.2672,1.8315;1.6684,-4.479,.473;-3.8035,1.4428,-1.2309;-3.3946,-1.8333,1.5132; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508861/Gau-69208.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508861/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF5/opt #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 diniconazole_Z CONF5 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 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7303 1.7289 1.4022 0.9635 1.3395 1.4146 1.341 1.3064 1.3078 1.3502 1.549 1.5294 1.5313 1.5273 1.5186 1.0997 1.0916 1.0926 1.0906 1.0935 1.0898 1.0924 1.092 1.0928 1.0907 1.3327 1.4675 1.0838 1.3932 1.3957 1.0791 1.3857 1.3827 1.0823 1.0791 1.3839 1.0811 1.3863 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5928 121.5058 109.6729 128.821 102.643 102.7634 110.1802 108.0517 111.7285 108.2414 109.146 109.4212 108.032 110.3649 110.6021 114.1675 106.7571 106.859 109.7812 112.2242 112.7029 107.133 106.4983 108.1936 111.4952 112.507 110.1307 107.8516 107.245 107.38 112.2368 109.7894 112.5512 106.9324 107.9052 107.1439 116.0175 120.6728 123.3091 126.5571 116.6025 116.8344 121.2551 121.4825 117.2265 110.0076 123.1148 126.8656 119.3769 118.2922 122.3224 121.8046 119.4299 118.7581 114.9117 121.718 123.3702 118.4478 120.5594 120.9924 118.9811 120.0328 120.9836 119.0898 119.6946 121.2154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -169.7754 64.7673 -53.2689 179.8374 -0.3373 48.7284 -131.5357 -131.0604 48.6755 0.1788 -178.6422 179.9876 1.1666 0.3983 -179.694 0.0604 178.8261 -0.2982 179.7959 179.5223 -57.3018 60.5437 61.4525 -175.3716 -57.526 -58.9692 64.2067 -177.9478 -169.9536 -50.9323 71.517 -52.0007 67.0206 -170.5301 67.0137 -173.9649 -51.5156 58.4859 -62.8337 177.4135 -60.8185 177.8619 58.1091 -179.6587 59.0217 -60.7311 -61.889 179.3276 60.0773 60.2154 -58.568 -177.8183 178.4932 59.7099 -59.5405 -152.4771 27.7947 85.6203 -94.1078 -32.1669 148.1049 5.9954 -174.9269 -174.2886 4.7891 -130.985 51.2541 49.9392 -127.8217 2.8525 -178.2273 -179.2949 -0.3747 178.4055 -0.5963 0.5581 -178.4437 178.9429 -0.849 0.0115 -179.7804 -0.3744 -179.8091 178.6339 -0.8009 -179.9827 0.1902 -0.1917 179.9812 -179.8394 -0.0134 -0.4102 179.4158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1975.7643123429 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.07D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.17D-07 NBFU= 577 Berny optimization. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00389 0.00396 0.00558 0.00606 0.00858 0.01189 0.01553 0.01801 0.01897 0.02105 0.02114 0.02181 0.02223 0.02240 0.02266 0.02284 0.02290 0.02291 0.02299 0.02582 0.02631 0.02687 0.03162 0.03978 0.04705 0.04990 0.05137 0.05343 0.05420 0.05453 0.05626 0.05668 0.05689 0.06061 0.06580 0.08330 0.14064 0.14910 0.15655 0.15709 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16029 0.16030 0.16050 0.16115 0.16315 0.18477 0.19285 0.22343 0.22524 0.23296 0.23780 0.24169 0.24474 0.24814 0.24991 0.25231 0.26140 0.27926 0.28508 0.29239 0.29741 0.29953 0.31361 0.32294 0.32796 0.33756 0.34185 0.34425 0.34506 0.34529 0.34588 0.34661 0.34706 0.34830 0.34961 0.35578 0.35704 0.35862 0.35889 0.36111 0.36116 0.36654 0.39642 0.42440 0.43440 0.43970 0.44220 0.47161 0.47775 0.48198 0.48602 0.50664 0.52352 0.54721 0.55590 0.60220 0.61513 0.67513 -5.86538007e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33340 3.32874 2.70111 1.82422 2.58121 2.69863 2.55379 2.49326 2.49646 2.57759 2.94854 2.90784 2.91011 2.90341 2.87777 2.07108 2.06698 2.06827 2.06367 2.06964 2.06326 2.06772 2.06565 2.06787 2.06429 2.52781 2.78141 2.04866 2.64954 2.65436 2.03747 2.62895 2.62325 2.04702 2.03994 2.62471 2.04378 2.62965 2.04522 1.89192 2.12441 1.90784 2.25094 1.79285 1.79998 1.91983 1.88017 1.93966 1.89799 1.91082 1.91472 1.88135 1.92702 1.91346 2.00467 1.86917 1.86629 1.91081 1.95049 1.95563 1.88152 1.87207 1.89021 1.93757 1.94705 1.91998 1.88835 1.88255 1.88632 1.94808 1.91384 1.94702 1.87936 1.88928 1.88387 2.01190 2.11196 2.15927 2.22129 2.02568 2.03615 2.12250 2.11997 2.04003 1.92276 2.14034 2.22005 2.09188 2.05205 2.13902 2.12920 2.07647 2.07744 2.00133 2.12666 2.15520 2.06334 2.10607 2.11377 2.07335 2.10364 2.10618 2.07549 2.08630 2.12140 -2.98311 1.09760 -0.95417 3.13325 -0.00571 0.91007 -2.24197 -2.23471 0.89643 0.00340 -3.12963 -3.13532 0.01484 0.00634 -3.13629 0.00044 3.13298 -0.00444 3.13821 -3.12931 -0.97332 1.09618 1.08769 -3.03951 -0.97002 -1.01027 1.14572 -3.06797 -2.97653 -0.89324 1.23192 -0.92134 1.16195 -2.99608 1.17047 -3.02942 -0.90426 1.03910 -1.06853 3.12148 -1.04107 3.13448 1.04131 -3.13046 1.04509 -1.04808 -1.07631 3.12582 1.03980 1.04799 -1.03306 -3.11909 3.12952 1.04846 -1.03756 -2.63816 0.51420 1.51356 -1.61726 -0.55755 2.59481 0.11669 -3.03797 -3.03626 0.09226 -2.37978 0.80283 0.77495 -2.32563 0.05510 -3.11006 -3.12571 -0.00769 3.11061 -0.01780 0.00818 -3.12024 3.12045 -0.01632 0.00191 -3.13486 -0.00293 -3.13795 3.12548 -0.00955 -3.14079 0.00379 -0.00404 3.14054 3.14130 -0.00330 -0.00687 3.13171 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00021 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00000 -0.00000 -0.00003 0.00002 -0.00003 -0.00005 -0.00000 0.00008 0.00003 0.00004 0.00005 0.00001 0.00001 0.00010 0.00006 0.00007 0.00001 0.00006 0.00006 0.00001 0.00006 0.00006 -0.00003 0.00002 0.00002 -0.00007 0.00006 -0.00007 0.00006 -0.00007 0.00006 0.00003 -0.00003 -0.00011 -0.00016 0.00003 0.00010 0.00009 0.00015 0.00004 -0.00000 -0.00002 -0.00006 -0.00002 -0.00001 0.00004 0.00005 0.00001 0.00000 0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00007 -0.00004 -0.00003 -0.00007 -0.00005 0.00000 -0.00005 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00007 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00000 -0.00005 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00008 0.00009 0.00001 -0.00010 0.00000 0.00001 -0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00003 0.00007 0.00003 -0.00006 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00005 -0.00002 -0.00003 0.00004 0.00002 0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00086 -0.00086 -0.00087 0.00022 0.00010 -0.00028 -0.00036 -0.00014 -0.00022 -0.00001 -0.00001 -0.00014 -0.00014 -0.00016 0.00002 -0.00008 -0.00008 0.00016 -0.00003 0.00003 0.00010 -0.00001 0.00000 0.00008 -0.00003 0.00002 0.00010 -0.00002 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 -0.00014 -0.00008 -0.00007 -0.00009 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00010 -0.00009 -0.00009 -0.00016 -0.00017 -0.00018 -0.00018 -0.00019 -0.00020 -0.00012 -0.00012 -0.00013 0.00005 0.00013 -0.00001 0.00008 0.00010 0.00019 0.00011 0.00008 0.00002 -0.00000 -0.00014 -0.00012 -0.00011 -0.00010 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 3.33337 3.32867 2.70106 1.82423 2.58116 2.69861 2.55381 2.49330 2.49645 2.57758 2.94861 2.90783 2.91014 2.90340 2.87778 2.07107 2.06696 2.06826 2.06366 2.06962 2.06325 2.06771 2.06564 2.06785 2.06427 2.52781 2.78141 2.04866 2.64955 2.65432 2.03747 2.62890 2.62322 2.04702 2.03993 2.62468 2.04378 2.62964 2.04522 1.89201 2.12449 1.90785 2.25084 1.79286 1.79999 1.91983 1.88015 1.93962 1.89802 1.91084 1.91474 1.88138 1.92709 1.91349 2.00461 1.86914 1.86625 1.91080 1.95046 1.95561 1.88155 1.87210 1.89023 1.93754 1.94703 1.91996 1.88837 1.88258 1.88636 1.94804 1.91382 1.94699 1.87940 1.88930 1.88391 2.01186 2.11198 2.15930 2.22132 2.02564 2.03615 2.12250 2.11997 2.04003 1.92275 2.14031 2.22009 2.09188 2.05206 2.13901 2.12920 2.07644 2.07746 2.00131 2.12666 2.15521 2.06335 2.10607 2.11375 2.07335 2.10367 2.10615 2.07548 2.08631 2.12139 -2.98397 1.09674 -0.95504 3.13347 -0.00561 0.90979 -2.24233 -2.23485 0.89621 0.00339 -3.12964 -3.13546 0.01470 0.00618 -3.13627 0.00036 3.13290 -0.00429 3.13818 -3.12928 -0.97322 1.09617 1.08769 -3.03943 -0.97005 -1.01024 1.14582 -3.06798 -2.97664 -0.89335 1.23179 -0.92147 1.16183 -2.99622 1.17040 -3.02949 -0.90435 1.03906 -1.06857 3.12144 -1.04112 3.13445 1.04127 -3.13056 1.04500 -1.04818 -1.07647 3.12565 1.03962 1.04782 -1.03325 -3.11928 3.12940 1.04834 -1.03769 -2.63811 0.51433 1.51355 -1.61719 -0.55745 2.59500 0.11680 -3.03789 -3.03624 0.09226 -2.37991 0.80270 0.77484 -2.32573 0.05510 -3.11008 -3.12572 -0.00772 3.11061 -0.01784 0.00819 -3.12026 3.12046 -0.01632 0.00194 -3.13483 -0.00293 -3.13797 3.12552 -0.00952 -3.14079 0.00378 -0.00404 3.14053 3.14128 -0.00330 -0.00687 3.13173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001260 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.879646e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.764 1.7615 1.4294 0.9653 1.3659 1.4281 1.3514 1.3194 1.3211 1.364 1.5603 1.5388 1.54 1.5364 1.5229 1.096 1.0938 1.0945 1.092 1.0952 1.0918 1.0942 1.0931 1.0943 1.0924 1.3377 1.4719 1.0841 1.4021 1.4046 1.0782 1.3912 1.3882 1.0832 1.0795 1.3889 1.0815 1.3916 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3991 121.7194 109.311 128.9693 102.7229 103.131 109.9982 107.7259 111.1344 108.7466 109.4822 109.7055 107.7934 110.4104 109.6331 114.859 107.0958 106.9305 109.4816 111.7549 112.0496 107.803 107.2617 108.3012 111.0145 111.5579 110.007 108.1944 107.8623 108.0783 111.6169 109.6547 111.5559 107.6793 108.2476 107.9381 115.2734 121.0066 123.7171 127.2705 116.0628 116.6627 121.6105 121.4651 116.8852 110.1662 122.6323 127.1994 119.8561 117.574 122.5568 121.9941 118.9731 119.0285 114.6676 121.8487 123.4837 118.2207 120.6689 121.1099 118.7942 120.5297 120.675 118.9166 119.5361 121.5471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -170.9194 62.8879 -54.6697 179.5223 -0.3273 52.1432 -128.4557 -128.0394 51.3617 0.1949 -179.3144 -179.6405 0.8502 0.3635 -179.6962 0.0253 179.5065 -0.2546 179.8062 -179.296 -55.767 62.8062 62.3199 -174.1511 -55.5778 -57.8839 65.645 -175.7817 -170.5424 -51.1787 70.5841 -52.7891 66.5746 -171.6626 67.0632 -173.5731 -51.8103 59.536 -61.2224 178.8478 -59.649 179.5925 59.6628 -179.3624 59.8791 -60.0506 -61.6679 179.0963 59.5761 60.0456 -59.1902 -178.7104 179.3082 60.0724 -59.4478 -151.1555 29.4617 86.7206 -92.6622 -31.9454 148.6718 6.686 -174.0629 -173.9651 5.286 -136.3513 45.9985 44.4016 -133.2487 3.1569 -178.1933 -179.0902 -0.4404 178.2249 -1.0199 0.4685 -178.7763 178.7885 -0.9353 0.1096 -179.6142 -0.1676 -179.7914 179.0768 -0.5469 -179.9542 0.2173 -0.2317 179.9398 179.9833 -0.1892 -0.3934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489614635 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 0 309.0859999999998 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2.748542 1.095205 3.478660 4.146744 5.226083 6.616008 5.542441 7.596517 7.245757 5.566654 8.916654 8.610738 9.345448 2.426548 2.988172 2.616979 3.791332 0.000000 6.820586 10.962465 2.543433 5.154220 5.495275 7.015461 2.190710 2.761333 3.470756 1.091831 2.774325 4.224362 4.929584 6.399159 6.173585 7.215407 7.250598 6.599004 8.595842 8.621288 9.201300 3.014034 3.691128 3.817100 4.338932 1.771529 0.000000 7.156389 11.428427 3.865388 5.373609 5.778991 6.855685 2.172961 3.468520 2.733046 1.094192 2.753344 4.742787 5.579558 6.968505 6.096864 7.677260 7.865186 6.630730 9.033630 9.191715 9.696211 3.663202 2.439692 3.173537 3.705367 1.769712 1.769408 0.000000 3.431257 8.102389 3.289768 3.809180 4.978227 5.429781 2.189258 2.829385 2.771062 3.482026 1.093097 2.851339 2.856011 3.923515 4.193281 4.193482 5.163303 5.758809 5.523817 6.297438 6.429037 3.827905 3.191805 3.754526 2.523957 4.339393 3.788749 3.759834 0.000000 5.045695 9.856552 3.878227 4.990021 5.935462 6.503337 2.165408 3.502212 2.734988 2.747280 1.094272 4.139076 4.459868 5.649841 5.421451 5.954539 6.832047 6.715436 7.275318 8.015151 8.189018 4.297279 2.575654 3.771263 2.997993 3.752446 3.109188 2.531080 1.766013 0.000000 4.505139 9.283688 2.568660 4.752979 5.670858 6.672614 2.187953 2.811485 3.477178 2.770118 1.092376 3.526444 3.590862 4.904659 5.501664 5.308771 6.097953 6.693867 6.688121 7.334625 7.568568 3.779021 3.786882 4.341635 3.746195 3.784160 2.581036 3.107462 1.770856 1.768340 0.000000 2.866524 6.579599 2.504359 3.364271 4.413484 5.347806 3.446538 2.677327 4.360683 4.643929 3.095215 2.058859 1.084105 2.184883 4.125650 2.822205 3.347974 5.415814 4.166929 4.539045 4.846739 3.637828 5.206022 4.919641 4.100626 5.239122 4.576738 5.399398 2.612622 4.132550 2.944901 0.000000 5.578538 8.538411 0.965337 3.736580 4.004407 5.886122 3.259101 1.961122 4.480659 3.675847 3.809009 2.610619 2.940185 4.203892 5.024378 5.296332 4.717963 5.312499 6.528159 6.056324 6.829330 2.287063 5.358794 4.610176 4.807572 3.863166 3.324207 4.721801 4.085876 4.825707 3.478600 2.713473 0.000000 4.213676 5.951979 5.184306 2.135465 3.242346 2.151747 4.309119 4.047733 3.674016 5.774759 4.569809 2.838178 3.093564 2.996469 1.078184 3.540270 3.349575 3.161446 4.276494 4.111759 4.504442 4.413948 4.463749 3.867293 2.715976 5.999268 6.436495 6.260946 3.821545 5.158761 5.354858 4.011630 5.447649 0.000000 4.893624 4.865800 4.712865 2.722909 3.064237 3.668327 5.535946 4.263952 5.733110 6.749509 5.974357 2.945722 2.715195 2.149524 3.152511 3.376746 1.083239 3.556393 3.870190 2.135356 3.372161 4.429240 6.801140 5.674034 5.266439 6.808028 6.971113 7.652572 5.429220 6.971643 6.208449 3.610864 4.307764 3.576285 0.000000 7.900397 8.146340 6.191763 3.139245 2.099799 2.156497 5.802486 5.036818 5.131436 6.609173 6.973437 4.460817 5.431581 5.617321 3.144604 6.793049 5.039355 1.079490 7.389563 5.787763 6.926446 4.415468 5.988914 4.342537 4.944895 6.109034 7.295157 7.314356 6.784293 7.643521 7.639486 6.412578 6.039158 4.174109 4.283749 0.000000 2.831184 2.866433 7.357886 6.086258 7.210750 6.655682 7.654042 7.127107 7.822015 9.121450 7.038122 5.795674 4.662408 3.425805 5.725040 2.154060 3.868578 7.445251 1.081520 3.408792 2.156640 7.908826 8.538619 8.372429 6.952484 9.700872 9.288829 9.663189 6.011720 7.711859 7.196403 4.889766 7.394090 5.018557 4.951706 8.372863 0.000000 5.620813 2.875736 7.049942 4.831553 5.186343 4.919612 7.772939 6.634732 7.808710 9.095000 7.993050 5.203284 4.658916 3.421008 4.672975 3.857396 2.150517 5.188159 3.406174 1.082285 2.155097 6.862628 8.816087 7.799240 7.130084 9.206758 9.337998 9.932981 7.243161 8.926122 8.244254 5.449780 6.648823 4.778425 2.463647 5.726860 4.302651 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2514,-2.821,-.7662;5.6015,.3101,-.0185;-2.8213,-.9957,2.0167;-1.0903,1.4922,-.0399;-1.5349,2.64,.5523;-.4476,3.1097,-1.3715;-3.6213,-.6966,-.2441;-2.7645,-.0916,.911;-3.5808,.2313,-1.471;-5.0753,-.7962,.2532;-3.1123,-2.0913,-.6395;-1.3173,.2092,.5447;-.3097,-.6504,.7326;1.1257,-.4005,.5243;-.4472,1.8015,-1.1875;1.9494,-1.3374,-.1157;1.7434,.7674,1.0011;-1.1209,3.5758,-.2806;3.3151,-1.1377,-.2904;3.1031,.9976,.8425;3.8742,.0379,.1939;-3.2277,.8616,1.1906;-4.3116,-.1092,-2.2102;-3.8284,1.2642,-1.2068;-2.6026,.2266,-1.9564;-5.4639,.1895,.5306;-5.1581,-1.4522,1.1221;-5.7149,-1.1986,-.5381;-2.0844,-2.0549,-1.0095;-3.7389,-2.4989,-1.4386;-3.1481,-2.7854,.2033;-.5852,-1.6366,1.0889;-2.4169,-.5675,2.7815;-.0181,1.0525,-1.8336;1.1423,1.505,1.5188;-1.3088,4.6232,-.0995;3.9209,-1.8785,-.7944;3.5552,1.9046,1.2224; 0.4251086 0.1593545 0.1306034 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= 595 594 595 595 595 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.11D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 -3.07609086e-01 -2.50484594e-01 6.48163556e-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 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004829512 0.011822582 -0.008279621 -0.014367473 -0.003336841 -0.001931505 0.001349877 0.010928849 0.010443793 -0.000949851 0.011709931 -0.001966415 0.009826825 -0.003794452 0.015172692 -0.004677175 -0.011062527 -0.008621402 0.002190427 0.000501234 -0.001972766 0.000589835 -0.011923226 -0.006898780 0.000247513 -0.004241868 -0.004597603 0.005700217 0.000805298 0.001570526 -0.002528401 0.005003340 -0.003292617 0.000177549 0.004931478 0.002330005 -0.000432047 0.002851920 0.001661037 0.003161305 0.000341354 0.002098285 -0.006850001 0.010049638 -0.011929285 -0.003734998 -0.004347295 0.002869045 0.001110280 -0.003493158 0.003596913 0.002957777 -0.017539825 0.002912147 -0.002675404 0.002827429 -0.003025124 -0.000393555 -0.003789295 0.003157984 0.006735250 0.001314097 0.000817539 -0.000652726 0.001661658 0.000142450 0.001243118 0.001064538 -0.000808145 -0.000086802 -0.001008932 0.001257515 -0.001707816 -0.000007929 0.000449369 -0.000231800 -0.001456180 0.000683801 -0.001379859 0.000984227 0.001319929 0.000375303 0.000383176 -0.001463343 -0.000963426 -0.000931896 0.000438375 0.001267785 -0.000171974 -0.000850594 0.000035759 0.000089781 0.002194537 0.000320444 0.000313609 -0.000502514 -0.000756922 0.000453810 0.001901832 0.000389566 0.000365672 0.001148783 0.001384344 -0.000304187 0.000076840 0.000048279 -0.000517741 0.000109744 -0.000272484 0.000233738 -0.000373721 -0.001280226 -0.000710034 0.000160293 0.017539825 0.004755261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.02352966892 -1742.02353078058 -0.000001111659 -1742.02353077324 0.000000007334 -1742.02353079587 -0.000000022631 -1742.02353079670 -0.000000000824 -1742.02353079693 -0.000000000233 -1742.02353079700 -0.000000000071 -1742.02353079678 0.000000000226 -1742.02353079710 -0.000000000320 -1742.02353080 9 1.736268999224e+03 -8.010051970617e+03 2.575407557818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT117371S Wed Jul 7 06:09:10 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.419115 0.379164 -0.305571 0.282227 -0.163230 -0.183743 0.786497 -0.754241 -0.570121 -0.606079 -0.665409 -0.232488 -0.609799 0.826805 -0.156147 -0.265119 -0.491735 -0.040163 -0.607000 -0.596812 0.449671 0.214616 0.162668 0.164697 0.150887 0.149459 0.158505 0.152973 0.170261 0.155875 0.167268 0.205622 0.323222 0.205762 0.178513 0.169989 0.194015 0.179844 -0.00000 -101.56615 -101.56477 -19.13100 -14.41478 -14.35204 -14.32021 -10.25536 -10.25286 -10.24938 -10.23585 -10.23481 -10.23026 -10.21410 -10.20318 -10.19803 -10.19645 -10.19615 -10.18681 -10.15277 -10.14940 -10.14878 -9.48084 -9.47931 -7.24534 -7.24385 -7.23578 -7.23529 -7.23421 -7.23381 -1.09567 -1.03501 -0.92680 -0.91850 -0.88491 -0.86661 -0.83981 -0.82009 -0.79687 -0.76283 -0.74886 -0.69290 -0.68191 -0.68002 -0.65772 -0.63902 -0.63202 -0.61115 -0.58757 -0.55188 -0.53658 -0.52668 -0.51226 -0.49938 -0.48806 -0.48663 -0.46836 -0.45848 -0.45293 -0.44723 -0.44150 -0.43045 -0.42340 -0.42082 -0.41788 -0.38954 -0.38413 -0.38259 -0.37864 -0.37350 -0.37172 -0.36110 -0.35339 -0.34156 -0.33427 -0.33116 -0.32709 -0.32663 -0.32449 -0.32389 -0.29907 -0.29822 -0.28760 -0.28138 -0.26839 -0.24177 -0.05950 -0.03791 -0.02204 -0.01138 0.00031 0.00918 0.01161 0.01539 0.01830 0.02271 0.02700 0.03212 0.03584 0.03975 0.04280 0.04648 0.04979 0.05598 0.05721 0.06176 0.06436 0.06844 0.07281 0.07766 0.08055 0.08333 0.08720 0.09121 0.09692 0.09907 0.10272 0.10474 0.11058 0.11322 0.11579 0.11869 0.12400 0.12670 0.12930 0.13062 0.13465 0.13896 0.14433 0.14533 0.14764 0.14978 0.15455 0.15871 0.16125 0.16430 0.16945 0.17420 0.17577 0.17848 0.18228 0.18401 0.18828 0.19388 0.19548 0.19720 0.19993 0.20167 0.20232 0.20652 0.20857 0.21194 0.21560 0.21781 0.22008 0.22385 0.22545 0.22678 0.22940 0.23385 0.23452 0.23902 0.24119 0.24441 0.24817 0.25090 0.25152 0.25671 0.26147 0.26604 0.26665 0.26848 0.27152 0.27553 0.27731 0.28039 0.28555 0.28703 0.29064 0.29337 0.29584 0.29911 0.30507 0.31034 0.31270 0.31441 0.31684 0.31980 0.32544 0.33043 0.33304 0.34359 0.34679 0.34854 0.35649 0.36350 0.36726 0.37300 0.37532 0.38184 0.38950 0.39591 0.40592 0.41305 0.42361 0.42950 0.43807 0.44137 0.44935 0.45433 0.45791 0.45937 0.46382 0.47198 0.47976 0.49077 0.49348 0.50291 0.50597 0.51464 0.52250 0.53088 0.54484 0.54837 0.55645 0.55752 0.56436 0.57202 0.57565 0.59077 0.59260 0.60018 0.60377 0.61066 0.61262 0.61747 0.62603 0.63146 0.63979 0.64120 0.64292 0.65013 0.65513 0.66601 0.66692 0.67106 0.67752 0.68838 0.69204 0.69567 0.69950 0.70039 0.71122 0.71730 0.72009 0.72850 0.73179 0.73236 0.73646 0.74156 0.74975 0.75373 0.75970 0.76490 0.77313 0.78315 0.79177 0.80034 0.80629 0.81318 0.82192 0.83378 0.83691 0.84424 0.85037 0.85533 0.85819 0.86157 0.86428 0.86952 0.87632 0.88247 0.88708 0.89405 0.90330 0.90624 0.91390 0.92113 0.92656 0.93015 0.94326 0.94969 0.95697 0.96407 0.97534 0.97749 0.98061 0.98843 0.99296 1.00600 1.01419 1.02540 1.03093 1.03488 1.05173 1.06416 1.07800 1.08303 1.08854 1.09507 1.12410 1.12875 1.13309 1.13834 1.15299 1.16901 1.18054 1.19376 1.19753 1.21253 1.21874 1.23975 1.24775 1.25451 1.25784 1.26685 1.27252 1.28001 1.30867 1.31657 1.32452 1.33479 1.34304 1.34999 1.36525 1.39259 1.39855 1.41985 1.44910 1.45254 1.46779 1.47054 1.48321 1.48982 1.50429 1.51817 1.52275 1.53324 1.54060 1.55223 1.55676 1.56399 1.56676 1.57323 1.58415 1.58993 1.60450 1.60881 1.62153 1.62428 1.63528 1.64569 1.65086 1.65910 1.67474 1.67530 1.68656 1.69393 1.69596 1.70652 1.71484 1.73285 1.73828 1.74108 1.76088 1.76597 1.77226 1.78422 1.78791 1.80174 1.80758 1.82187 1.82711 1.84153 1.84862 1.85548 1.86163 1.87307 1.87639 1.89118 1.91214 1.91816 1.93266 1.93929 1.95895 1.96514 1.97025 1.98495 1.99515 2.01263 2.02253 2.02760 2.03260 2.04345 2.04826 2.06248 2.06949 2.09925 2.11353 2.13476 2.13958 2.14108 2.14676 2.16039 2.20028 2.21801 2.23622 2.24500 2.24588 2.25821 2.26588 2.27348 2.28711 2.30267 2.31758 2.33120 2.33274 2.34458 2.37088 2.37940 2.38373 2.39124 2.41608 2.44017 2.45154 2.45870 2.47146 2.47786 2.48679 2.49412 2.52415 2.52677 2.53662 2.54451 2.54913 2.55589 2.55926 2.56148 2.57113 2.57939 2.58769 2.60667 2.61677 2.61846 2.62818 2.63315 2.65363 2.66406 2.66650 2.68075 2.70581 2.70903 2.72764 2.72816 2.74666 2.75358 2.76666 2.77438 2.78366 2.80093 2.80356 2.80695 2.81674 2.82472 2.83175 2.83947 2.84732 2.85166 2.87717 2.88568 2.89850 2.90308 2.92481 2.92971 2.94682 2.95897 2.97943 3.01140 3.04056 3.06266 3.08223 3.08715 3.09331 3.11281 3.12943 3.13952 3.15699 3.16761 3.17396 3.18857 3.20737 3.22660 3.25024 3.26330 3.30214 3.32126 3.34875 3.36030 3.38183 3.46698 3.53613 3.55225 3.56546 3.63256 3.64666 3.66809 3.69749 3.74728 3.78413 3.79665 3.79918 3.80387 3.82513 3.83735 3.85007 3.86699 3.88046 3.91402 3.92320 3.95227 3.99908 4.04709 4.07042 4.13713 4.16993 4.19660 4.28029 4.30593 4.31474 4.41046 4.46863 4.65141 4.82096 4.82167 5.14401 5.17274 5.42945 5.46006 5.67733 9.77104 9.81242 23.49597 23.73711 23.81691 23.83209 23.87254 23.93218 23.93644 23.96912 23.98522 24.00342 24.00776 24.00997 24.06764 24.14738 24.23834 25.82770 25.88415 26.10527 26.29077 26.58864 26.71650 35.49901 35.53855 35.68552 49.95872 215.76250 215.81182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432384 0.388852 -0.323674 0.291454 -0.178091 -0.190488 0.757259 -0.672600 -0.568876 -0.583792 -0.672886 -0.335301 -0.659539 0.808977 -0.139624 -0.246004 -0.462964 -0.037607 -0.583340 -0.666669 0.518967 0.215942 0.163215 0.164839 0.148662 0.149700 0.158730 0.153553 0.168936 0.156327 0.167763 0.207653 0.321234 0.204861 0.185420 0.176660 0.197061 0.183007 -0.00000 -3.25613245e-01 -1.83927461e-01 5.38743171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8276 -0.4675 1.3693 1.6669 -147.4131 -148.0377 -139.8927 -2.2332 3.8756 9.2769 -2.2986 -2.9232 5.2218 -2.2332 3.8756 9.2769 -35.3782 0.1640 25.3838 8.9274 1.1419 -18.1418 -0.7739 -17.7875 22.9148 2.2656 -7976.1557 -2468.6509 -763.2053 -55.4008 27.3292 -45.9905 104.3918 -60.3670 40.8536 -1691.0903 -1426.1745 -641.0884 69.9082 24.0048 8.6539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.0235308 4.386E-9 9.6E-6 -1.4021859,-4.2517068,5.6538927,-1.8104676,-2.4580133,-5.8875565 C01 [X(C15H17Cl2N3O1)] 0.3010167 0.2774452 0.5123579 0.000002988 -0.000000702 -0.000005765 0.000003710 0.000003097 -0.000001746 0.000018055 -0.000011068 0.000004415 0.000014125 -0.000006712 0.000027061 -0.000011523 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-0.000008246 0.000000316 -0.000001411 -0.000003533 -0.000015978 0.000014854 -0.000005074 0.000000161 0.000001422 0.000004262 0.000002148 0.000006522 -0.000000925 -0.000001738 0.000003784 0.000010627 0.000000279 -0.000003490 -0.000004176 -0.000003315 0.000007750 -0.000000222 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2612,2.5969,-1.1921;-5.4755,-.6113,-.0814;2.8139,1.4117,1.9146;1.2632,-1.4366,.2124;1.7454,-2.4608,.9768;.7369,-3.2628,-.8787;3.6911,.8263,-.2599;2.8319,.3536,.9537;3.7299,-.2722,-1.3368;5.1239,1.0726,.2477;3.1271,2.1198,-.8676;1.4117,-.0719,.6057;.3592,.7528,.6433;-1.0562,.4013,.4441;.6684,-1.9435,-.8901;-1.9054,1.1905,-.3444;-1.6304,-.7144,1.0753;1.4005,-3.5286,.2829;-3.2544,.8972,-.5163;-2.9724,-1.0353,.924;-3.77,-.2221,.1246;3.3321,-.523,1.3807;4.4641,-.0064,-2.1027;4.0192,-1.241,-.9177;2.7667,-.3892,-1.8379;5.5514,.1597,.6757;5.1505,1.8522,1.0116;5.7657,1.3872,-.5809;2.113,1.9766,-1.2496;3.7559,2.4378,-1.7049;3.1057,2.9308,-.136;.5768,1.7934,.8556;2.4089,1.0799,2.7257;.2224,-1.3205,-1.6486;-1.0095,-1.3362,1.7088;1.6333,-4.5271,.6207;-3.8805,1.5238,-1.1368;-3.391,-1.8989,1.4241; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF5 octanol EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2612,2.5969,-1.1921;-5.4756,-.6113,-.0814;2.8139,1.4117,1.9146;1.2632,-1.4366,.2124;1.7454,-2.4608,.9768;.7369,-3.2628,-.8787;3.6911,.8263,-.2599;2.8319,.3536,.9537;3.7299,-.2722,-1.3368;5.1239,1.0726,.2477;3.1271,2.1198,-.8676;1.4117,-.0719,.6057;.3592,.7528,.6433;-1.0562,.4013,.4441;.6684,-1.9435,-.8901;-1.9054,1.1905,-.3444;-1.6304,-.7144,1.0753;1.4005,-3.5286,.2829;-3.2544,.8972,-.5163;-2.9724,-1.0353,.924;-3.77,-.2221,.1246;3.3321,-.523,1.3807;4.4641,-.0064,-2.1027;4.0192,-1.241,-.9177;2.7667,-.3892,-1.8379;5.5514,.1597,.6757;5.1505,1.8522,1.0116;5.7657,1.3872,-.5809;2.113,1.9766,-1.2496;3.7559,2.4378,-1.7049;3.1057,2.9308,-.136;.5768,1.7934,.8556;2.4089,1.0799,2.7257;.2224,-1.3205,-1.6486;-1.0095,-1.3362,1.7088;1.6333,-4.5271,.6207;-3.8805,1.5238,-1.1368;-3.391,-1.8989,1.4241; Optimization diniconazole_Z CONF5 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 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.764 1.7615 1.4294 0.9653 1.3659 1.4281 1.3514 1.3194 1.3211 1.364 1.5603 1.5388 1.54 1.5364 1.5229 1.096 1.0938 1.0945 1.092 1.0952 1.0918 1.0942 1.0931 1.0943 1.0924 1.3377 1.4719 1.0841 1.4021 1.4046 1.0782 1.3912 1.3882 1.0832 1.0795 1.3889 1.0815 1.3916 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3991 121.7194 109.311 128.9693 102.7229 103.131 109.9982 107.7259 111.1344 108.7466 109.4822 109.7055 107.7934 110.4104 109.6331 114.859 107.0958 106.9305 109.4816 111.7549 112.0496 107.803 107.2617 108.3012 111.0145 111.5579 110.007 108.1944 107.8623 108.0783 111.6169 109.6547 111.5559 107.6793 108.2476 107.9381 115.2734 121.0066 123.7171 127.2705 116.0628 116.6627 121.6105 121.4651 116.8852 110.1662 122.6323 127.1994 119.8561 117.574 122.5568 121.9941 118.9731 119.0285 114.6676 121.8487 123.4837 118.2207 120.6689 121.1099 118.7942 120.5297 120.675 118.9166 119.5361 121.5471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -170.9194 62.8879 -54.6697 179.5223 -0.3273 52.1432 -128.4557 -128.0394 51.3617 0.1949 -179.3144 -179.6405 0.8502 0.3635 -179.6962 0.0253 179.5065 -0.2546 179.8062 -179.296 -55.767 62.8062 62.3199 -174.1511 -55.5778 -57.8839 65.645 -175.7817 -170.5424 -51.1787 70.5841 -52.7891 66.5746 -171.6626 67.0632 -173.5731 -51.8103 59.536 -61.2224 178.8478 -59.649 179.5925 59.6628 -179.3624 59.8791 -60.0506 -61.6679 179.0963 59.5761 60.0456 -59.1902 -178.7104 179.3082 60.0724 -59.4478 -151.1555 29.4617 86.7206 -92.6622 -31.9454 148.6718 6.686 -174.0629 -173.9651 5.286 -136.3513 45.9985 44.4016 -133.2487 3.1569 -178.1933 -179.0902 -0.4404 178.2249 -1.0199 0.4685 -178.7763 178.7885 -0.9353 0.1096 -179.6142 -0.1676 -179.7914 179.0768 -0.5469 -179.9542 0.2173 -0.2317 179.9398 179.9833 -0.1892 -0.3934 179.434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00347 0.00378 0.00402 0.00628 0.00743 0.00778 0.00965 0.01034 0.01576 0.01686 0.01761 0.01985 0.02198 0.02256 0.02451 0.02474 0.02573 0.02725 0.02917 0.03033 0.03665 0.03788 0.04481 0.04486 0.04532 0.04545 0.04633 0.04701 0.04789 0.04989 0.05052 0.05800 0.06074 0.07079 0.07208 0.07464 0.10840 0.11404 0.11677 0.11862 0.11867 0.11891 0.12274 0.12405 0.12467 0.13273 0.13798 0.14169 0.14487 0.14570 0.15129 0.15375 0.15455 0.16338 0.16616 0.17250 0.17403 0.18034 0.18458 0.18930 0.19480 0.20017 0.21421 0.22550 0.22970 0.24762 0.25216 0.25329 0.25638 0.26980 0.27321 0.27609 0.29405 0.31688 0.31780 0.32552 0.32889 0.33065 0.33128 0.33174 0.33264 0.33317 0.33513 0.33932 0.34154 0.34263 0.35027 0.35891 0.36227 0.36266 0.36402 0.36505 0.36881 0.37298 0.39750 0.40131 0.40264 0.42224 0.43566 0.44155 0.46273 0.46848 0.50139 0.50388 0.51855 0.56268 0.62715 Angle between quadratic step and forces= 72.19 degrees. 1 2 0.00037358 0.00000038 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33340 3.32874 2.70111 1.82422 2.58121 2.69863 2.55379 2.49326 2.49646 2.57759 2.94854 2.90784 2.91011 2.90341 2.87777 2.07108 2.06698 2.06827 2.06367 2.06964 2.06326 2.06772 2.06565 2.06787 2.06429 2.52781 2.78141 2.04866 2.64954 2.65436 2.03747 2.62895 2.62325 2.04702 2.03994 2.62471 2.04378 2.62965 2.04522 1.89192 2.12441 1.90784 2.25094 1.79285 1.79998 1.91983 1.88017 1.93966 1.89799 1.91082 1.91472 1.88135 1.92702 1.91346 2.00467 1.86917 1.86629 1.91081 1.95049 1.95563 1.88152 1.87207 1.89021 1.93757 1.94705 1.91998 1.88835 1.88255 1.88632 1.94808 1.91384 1.94702 1.87936 1.88928 1.88387 2.01190 2.11196 2.15927 2.22129 2.02568 2.03615 2.12250 2.11997 2.04003 1.92276 2.14034 2.22005 2.09188 2.05205 2.13902 2.12920 2.07647 2.07744 2.00133 2.12666 2.15520 2.06334 2.10607 2.11377 2.07335 2.10364 2.10618 2.07549 2.08630 2.12140 -2.98311 1.09760 -0.95417 3.13325 -0.00571 0.91007 -2.24197 -2.23471 0.89643 0.00340 -3.12963 -3.13532 0.01484 0.00634 -3.13629 0.00044 3.13298 -0.00444 3.13821 -3.12931 -0.97332 1.09618 1.08769 -3.03951 -0.97002 -1.01027 1.14572 -3.06797 -2.97653 -0.89324 1.23192 -0.92134 1.16195 -2.99608 1.17047 -3.02942 -0.90426 1.03910 -1.06853 3.12148 -1.04107 3.13448 1.04131 -3.13046 1.04509 -1.04808 -1.07631 3.12582 1.03980 1.04799 -1.03306 -3.11909 3.12952 1.04846 -1.03756 -2.63816 0.51420 1.51356 -1.61726 -0.55755 2.59481 0.11669 -3.03797 -3.03626 0.09226 -2.37978 0.80283 0.77495 -2.32563 0.05510 -3.11006 -3.12571 -0.00769 3.11061 -0.01780 0.00818 -3.12024 3.12045 -0.01632 0.00191 -3.13486 -0.00293 -3.13795 3.12548 -0.00955 -3.14079 0.00379 -0.00404 3.14054 3.14130 -0.00330 -0.00687 3.13171 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 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1.79999 1.91981 1.88013 1.93967 1.89801 1.91084 1.91473 1.88134 1.92714 1.91347 2.00461 1.86911 1.86630 1.91079 1.95045 1.95562 1.88155 1.87210 1.89024 1.93753 1.94704 1.91995 1.88838 1.88259 1.88636 1.94804 1.91381 1.94700 1.87939 1.88932 1.88391 2.01185 2.11199 2.15929 2.22129 2.02568 2.03615 2.12252 2.11995 2.04004 1.92276 2.14029 2.22010 2.09185 2.05206 2.13904 2.12919 2.07643 2.07749 2.00132 2.12665 2.15522 2.06330 2.10611 2.11377 2.07332 2.10369 2.10615 2.07545 2.08629 2.12145 -2.98564 1.09507 -0.95679 3.13355 -0.00570 0.90965 -2.24254 -2.23479 0.89621 0.00343 -3.12962 -3.13560 0.01454 0.00629 -3.13625 0.00039 3.13294 -0.00437 3.13819 -3.12946 -0.97337 1.09605 1.08755 -3.03955 -0.97013 -1.01040 1.14569 -3.06808 -2.97663 -0.89334 1.23181 -0.92149 1.16179 -2.99623 1.17036 -3.02954 -0.90438 1.03894 -1.06870 3.12132 -1.04119 3.13436 1.04118 -3.13063 1.04492 -1.04825 -1.07658 3.12556 1.03953 1.04772 -1.03334 -3.11936 3.12928 1.04823 -1.03779 -2.63808 0.51442 1.51361 -1.61707 -0.55739 2.59512 0.11684 -3.03785 -3.03627 0.09223 -2.37972 0.80287 0.77503 -2.32556 0.05504 -3.11012 -3.12575 -0.00773 3.11066 -0.01784 0.00821 -3.12029 3.12048 -0.01629 0.00195 -3.13482 -0.00293 -3.13796 3.12555 -0.00947 -3.14078 0.00378 -0.00403 3.14053 3.14127 -0.00331 -0.00690 3.13171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.003269 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.696258e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1956.4050882736 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486524364 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.411752 0.000000 5.259529 8.763048 0.000000 4.961323 6.795479 3.662665 0.000000 6.270889 7.528752 4.125227 1.365917 0.000000 6.198887 6.801489 5.828185 2.191456 2.259078 0.000000 5.341237 9.280365 2.416749 3.352356 4.014996 5.082398 0.000000 5.137117 8.427079 1.429367 2.493059 3.016977 4.563512 1.560298 0.000000 5.758760 9.296823 3.774389 3.136918 3.752470 4.255772 1.538763 2.538604 0.000000 6.720589 10.737470 2.868820 4.604667 4.942850 6.269873 1.539966 2.503829 2.502482 0.000000 4.426090 9.059989 2.887921 4.158020 5.127719 5.889511 1.536416 2.554175 2.511043 2.515482 0.000000 4.183138 6.942419 2.424951 1.428052 2.440524 3.583424 2.598339 1.522851 3.031032 3.901137 3.149086 0.000000 3.065116 6.035720 2.841818 2.407644 3.515711 4.310966 3.452917 2.523872 4.041410 4.791861 3.437016 1.337662 0.000000 2.745870 4.564272 4.261498 2.968385 4.040312 4.288423 4.817906 3.921565 5.150848 6.219560 4.708894 2.517995 1.471860 0.000000 4.942678 6.338556 4.871056 1.351406 2.216506 1.321072 4.147945 3.654775 3.516451 5.499424 4.749414 2.508595 3.117275 3.201985 0.000000 1.763960 4.007687 5.236776 4.153572 5.329722 5.205658 5.608943 4.982702 5.905989 7.055236 5.144303 3.674160 2.509080 1.402075 4.092015 0.000000 4.030159 4.016710 4.997611 3.104660 3.801978 3.989489 5.698587 4.589874 5.894538 7.035565 5.868681 3.144439 2.509510 1.404627 3.264633 2.391637 0.000000 6.839770 7.478221 5.391398 2.097687 1.319378 1.364004 4.950417 4.191776 4.318992 5.919212 6.017496 3.471838 4.421003 4.637440 2.103441 5.795942 4.211154 0.000000 2.705329 2.719931 6.557287 5.136787 6.205083 5.776398 6.950558 6.284828 7.128878 8.414945 6.507110 4.895949 3.797815 2.449592 4.857768 1.391180 2.787067 6.472608 0.000000 4.538578 2.730572 6.360063 4.313717 4.928750 4.687260 7.019184 5.968232 7.114356 8.393569 7.097109 4.500003 3.791517 2.442573 4.167925 2.775130 1.388164 5.074495 2.426522 0.000000 3.996778 1.761491 7.015746 5.178428 6.013109 5.528501 7.544138 6.678578 7.641073 8.988521 7.351132 5.206139 4.274276 2.802787 4.867496 2.385776 2.392547 6.139429 1.388934 1.391552 0.000000 6.119802 8.928640 2.072904 2.545570 2.536894 4.398484 2.154315 1.095967 2.757840 2.653412 3.475856 2.119499 3.318145 4.581341 3.777531 5.774434 4.975557 3.737638 6.999853 6.341802 7.218622 0.000000 6.354965 10.161148 4.568693 4.201309 4.785303 5.098491 2.164907 3.483618 1.093797 2.669037 2.798937 4.081274 4.996753 6.093105 4.430603 6.715293 6.909661 5.242409 7.931525 8.094537 8.532754 3.698940 0.000000 6.533535 9.552276 4.063468 2.985093 3.201169 3.855225 2.194105 2.730388 1.094482 2.816311 3.477593 3.238305 4.450602 5.505532 3.423732 6.429753 6.013866 3.678613 7.591976 7.233032 7.924380 2.504039 1.768142 0.000000 5.055467 8.430290 4.162594 2.749834 3.641117 3.646632 2.195914 2.889566 1.092049 3.470348 2.714197 2.812129 3.641027 4.521837 2.777987 5.153134 5.284584 4.027483 6.297259 6.401818 6.826994 3.270668 1.760072 1.772313 0.000000 7.472622 11.079745 3.255210 4.599038 4.630686 6.108122 2.186458 2.740565 2.748542 1.095205 3.478660 4.146744 5.226083 6.616008 5.542441 7.596517 7.245757 5.566654 8.916654 8.610738 9.345448 2.426548 2.988172 2.616979 3.791332 0.000000 6.820586 10.962465 2.543433 5.154220 5.495275 7.015461 2.190710 2.761333 3.470756 1.091831 2.774325 4.224362 4.929584 6.399159 6.173585 7.215407 7.250598 6.599004 8.595842 8.621288 9.201300 3.014034 3.691128 3.817100 4.338932 1.771529 0.000000 7.156389 11.428427 3.865388 5.373609 5.778991 6.855685 2.172961 3.468520 2.733046 1.094192 2.753344 4.742787 5.579558 6.968505 6.096864 7.677260 7.865186 6.630730 9.033630 9.191715 9.696211 3.663202 2.439692 3.173537 3.705367 1.769712 1.769408 0.000000 3.431257 8.102389 3.289768 3.809180 4.978227 5.429781 2.189258 2.829385 2.771062 3.482026 1.093097 2.851339 2.856011 3.923515 4.193281 4.193482 5.163303 5.758809 5.523817 6.297438 6.429037 3.827905 3.191805 3.754526 2.523957 4.339393 3.788749 3.759834 0.000000 5.045695 9.856552 3.878227 4.990021 5.935462 6.503337 2.165408 3.502212 2.734988 2.747280 1.094272 4.139076 4.459868 5.649841 5.421451 5.954539 6.832047 6.715436 7.275318 8.015151 8.189018 4.297279 2.575654 3.771263 2.997993 3.752446 3.109188 2.531080 1.766013 0.000000 4.505139 9.283688 2.568660 4.752979 5.670858 6.672614 2.187953 2.811485 3.477178 2.770118 1.092376 3.526444 3.590862 4.904659 5.501664 5.308771 6.097953 6.693867 6.688121 7.334625 7.568568 3.779021 3.786882 4.341635 3.746195 3.784160 2.581036 3.107462 1.770856 1.768340 0.000000 2.866524 6.579599 2.504359 3.364271 4.413484 5.347806 3.446538 2.677327 4.360683 4.643929 3.095215 2.058859 1.084105 2.184883 4.125650 2.822205 3.347974 5.415814 4.166929 4.539045 4.846739 3.637828 5.206022 4.919641 4.100626 5.239122 4.576738 5.399398 2.612622 4.132550 2.944901 0.000000 5.578538 8.538411 0.965337 3.736580 4.004407 5.886122 3.259101 1.961122 4.480659 3.675847 3.809009 2.610619 2.940185 4.203892 5.024378 5.296332 4.717963 5.312499 6.528159 6.056324 6.829330 2.287063 5.358794 4.610176 4.807572 3.863166 3.324207 4.721801 4.085876 4.825707 3.478600 2.713473 0.000000 4.213676 5.951979 5.184306 2.135465 3.242346 2.151747 4.309119 4.047733 3.674016 5.774759 4.569809 2.838178 3.093564 2.996469 1.078184 3.540270 3.349575 3.161446 4.276494 4.111759 4.504442 4.413948 4.463749 3.867293 2.715976 5.999268 6.436495 6.260946 3.821545 5.158761 5.354858 4.011630 5.447649 0.000000 4.893624 4.865800 4.712865 2.722909 3.064237 3.668327 5.535946 4.263952 5.733110 6.749509 5.974357 2.945722 2.715195 2.149524 3.152511 3.376746 1.083239 3.556393 3.870190 2.135356 3.372161 4.429240 6.801140 5.674034 5.266439 6.808028 6.971113 7.652572 5.429220 6.971643 6.208449 3.610864 4.307764 3.576285 0.000000 7.900397 8.146340 6.191763 3.139245 2.099799 2.156497 5.802486 5.036818 5.131436 6.609173 6.973437 4.460817 5.431581 5.617321 3.144604 6.793049 5.039355 1.079490 7.389563 5.787763 6.926446 4.415468 5.988914 4.342537 4.944895 6.109034 7.295157 7.314356 6.784293 7.643521 7.639486 6.412578 6.039158 4.174109 4.283749 0.000000 2.831184 2.866433 7.357886 6.086258 7.210750 6.655682 7.654042 7.127107 7.822015 9.121450 7.038122 5.795674 4.662408 3.425805 5.725040 2.154060 3.868578 7.445251 1.081520 3.408792 2.156640 7.908826 8.538619 8.372429 6.952484 9.700872 9.288829 9.663189 6.011720 7.711859 7.196403 4.889766 7.394090 5.018557 4.951706 8.372863 0.000000 5.620813 2.875736 7.049942 4.831553 5.186343 4.919612 7.772939 6.634732 7.808710 9.095000 7.993050 5.203284 4.658916 3.421008 4.672975 3.857396 2.150517 5.188159 3.406174 1.082285 2.155097 6.862628 8.816087 7.799240 7.130084 9.206758 9.337998 9.932981 7.243161 8.926122 8.244254 5.449780 6.648823 4.778425 2.463647 5.726860 4.302651 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2514,-2.821,-.7662;5.6015,.3101,-.0185;-2.8213,-.9957,2.0167;-1.0903,1.4922,-.0399;-1.5349,2.64,.5523;-.4476,3.1097,-1.3715;-3.6213,-.6966,-.2441;-2.7645,-.0916,.911;-3.5808,.2313,-1.471;-5.0753,-.7962,.2532;-3.1123,-2.0913,-.6395;-1.3173,.2092,.5447;-.3097,-.6504,.7326;1.1257,-.4005,.5243;-.4472,1.8015,-1.1875;1.9494,-1.3374,-.1157;1.7434,.7674,1.0011;-1.1209,3.5758,-.2806;3.3151,-1.1377,-.2904;3.1031,.9976,.8425;3.8742,.0379,.1939;-3.2277,.8616,1.1906;-4.3116,-.1092,-2.2102;-3.8284,1.2642,-1.2068;-2.6026,.2266,-1.9564;-5.4639,.1895,.5306;-5.1581,-1.4522,1.1221;-5.7149,-1.1986,-.5381;-2.0844,-2.0549,-1.0095;-3.7389,-2.4989,-1.4386;-3.1481,-2.7854,.2033;-.5852,-1.6366,1.0889;-2.4169,-.5675,2.7815;-.0181,1.0525,-1.8336;1.1423,1.505,1.5188;-1.3088,4.6232,-.0995;3.9209,-1.8785,-.7944;3.5552,1.9046,1.2224; 0.4251086 0.1593545 0.1306034 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= 580 RedAO= T EigKep= 1.11D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02353079694 -1742.02353080 1 1.736268999623e+03 -8.010051970325e+03 2.575407557127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 2.96D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 4.27D+01 8.71D-01. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 3.83D-01 6.53D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 2.17D-03 4.29D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 7.29D-06 2.61D-04. 100 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 1.58D-08 1.11D-05. 46 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 2.24D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 2.88D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 719 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.996 0.777 321.694 -15.502 15.854 237.181 393.360 1.297 365.935 -24.780 22.981 277.877 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124280.300S Wed Jul 7 08:19:06 2021 -101.56615 -101.56477 -19.13100 -14.41478 -14.35204 -14.32021 -10.25537 -10.25286 -10.24938 -10.23585 -10.23481 -10.23026 -10.21410 -10.20318 -10.19803 -10.19645 -10.19615 -10.18681 -10.15277 -10.14940 -10.14878 -9.48084 -9.47931 -7.24534 -7.24385 -7.23578 -7.23529 -7.23421 -7.23381 -1.09567 -1.03501 -0.92680 -0.91850 -0.88491 -0.86661 -0.83981 -0.82009 -0.79687 -0.76283 -0.74886 -0.69290 -0.68191 -0.68002 -0.65772 -0.63902 -0.63202 -0.61115 -0.58757 -0.55188 -0.53658 -0.52668 -0.51226 -0.49938 -0.48806 -0.48663 -0.46836 -0.45848 -0.45293 -0.44723 -0.44150 -0.43045 -0.42340 -0.42082 -0.41788 -0.38954 -0.38413 -0.38259 -0.37864 -0.37350 -0.37172 -0.36110 -0.35339 -0.34156 -0.33427 -0.33116 -0.32709 -0.32663 -0.32449 -0.32389 -0.29907 -0.29822 -0.28760 -0.28138 -0.26839 -0.24177 -0.05950 -0.03791 -0.02204 -0.01138 0.00031 0.00918 0.01161 0.01539 0.01830 0.02271 0.02700 0.03212 0.03584 0.03975 0.04280 0.04648 0.04979 0.05598 0.05721 0.06176 0.06436 0.06844 0.07281 0.07766 0.08055 0.08333 0.08720 0.09121 0.09692 0.09907 0.10272 0.10474 0.11058 0.11322 0.11579 0.11869 0.12400 0.12670 0.12930 0.13062 0.13465 0.13896 0.14433 0.14533 0.14764 0.14978 0.15455 0.15871 0.16125 0.16430 0.16945 0.17420 0.17577 0.17848 0.18228 0.18401 0.18828 0.19388 0.19548 0.19720 0.19993 0.20167 0.20232 0.20652 0.20857 0.21194 0.21560 0.21781 0.22008 0.22385 0.22545 0.22678 0.22940 0.23385 0.23452 0.23902 0.24119 0.24441 0.24817 0.25090 0.25152 0.25671 0.26147 0.26604 0.26665 0.26848 0.27152 0.27553 0.27731 0.28039 0.28555 0.28703 0.29064 0.29337 0.29584 0.29911 0.30507 0.31034 0.31270 0.31441 0.31684 0.31980 0.32544 0.33043 0.33304 0.34359 0.34679 0.34854 0.35649 0.36350 0.36726 0.37300 0.37532 0.38184 0.38950 0.39591 0.40592 0.41305 0.42361 0.42950 0.43807 0.44137 0.44935 0.45433 0.45791 0.45937 0.46382 0.47198 0.47976 0.49077 0.49348 0.50291 0.50597 0.51464 0.52250 0.53088 0.54484 0.54837 0.55645 0.55752 0.56436 0.57202 0.57565 0.59077 0.59260 0.60018 0.60377 0.61066 0.61262 0.61747 0.62603 0.63146 0.63979 0.64120 0.64292 0.65013 0.65513 0.66601 0.66692 0.67106 0.67752 0.68838 0.69204 0.69567 0.69950 0.70039 0.71122 0.71730 0.72009 0.72850 0.73179 0.73236 0.73646 0.74156 0.74975 0.75373 0.75970 0.76490 0.77313 0.78315 0.79177 0.80034 0.80629 0.81318 0.82192 0.83378 0.83691 0.84424 0.85037 0.85533 0.85819 0.86157 0.86428 0.86952 0.87632 0.88247 0.88708 0.89405 0.90330 0.90624 0.91390 0.92113 0.92656 0.93015 0.94326 0.94969 0.95697 0.96407 0.97534 0.97749 0.98061 0.98843 0.99296 1.00600 1.01419 1.02540 1.03093 1.03488 1.05173 1.06416 1.07800 1.08303 1.08854 1.09507 1.12410 1.12875 1.13309 1.13834 1.15299 1.16901 1.18054 1.19376 1.19753 1.21253 1.21874 1.23975 1.24775 1.25451 1.25784 1.26685 1.27252 1.28001 1.30867 1.31657 1.32452 1.33479 1.34304 1.34999 1.36525 1.39259 1.39855 1.41985 1.44910 1.45254 1.46779 1.47054 1.48321 1.48982 1.50429 1.51817 1.52275 1.53324 1.54060 1.55223 1.55676 1.56399 1.56676 1.57323 1.58415 1.58993 1.60450 1.60881 1.62153 1.62428 1.63528 1.64569 1.65086 1.65910 1.67474 1.67530 1.68656 1.69393 1.69596 1.70652 1.71484 1.73285 1.73828 1.74108 1.76088 1.76597 1.77226 1.78422 1.78791 1.80174 1.80758 1.82187 1.82711 1.84153 1.84862 1.85548 1.86163 1.87307 1.87639 1.89118 1.91214 1.91816 1.93266 1.93929 1.95895 1.96514 1.97025 1.98495 1.99515 2.01263 2.02253 2.02760 2.03260 2.04345 2.04826 2.06248 2.06949 2.09925 2.11353 2.13476 2.13958 2.14108 2.14676 2.16039 2.20028 2.21801 2.23622 2.24500 2.24588 2.25821 2.26588 2.27348 2.28711 2.30267 2.31758 2.33120 2.33274 2.34458 2.37088 2.37940 2.38373 2.39124 2.41608 2.44017 2.45154 2.45870 2.47146 2.47786 2.48679 2.49412 2.52415 2.52677 2.53662 2.54451 2.54913 2.55589 2.55926 2.56148 2.57113 2.57939 2.58769 2.60667 2.61677 2.61846 2.62818 2.63315 2.65363 2.66406 2.66650 2.68075 2.70581 2.70903 2.72764 2.72816 2.74666 2.75358 2.76666 2.77438 2.78366 2.80093 2.80356 2.80695 2.81674 2.82472 2.83175 2.83947 2.84732 2.85166 2.87717 2.88568 2.89850 2.90308 2.92481 2.92971 2.94682 2.95897 2.97943 3.01140 3.04056 3.06266 3.08223 3.08715 3.09331 3.11281 3.12943 3.13952 3.15699 3.16761 3.17396 3.18857 3.20737 3.22660 3.25024 3.26330 3.30214 3.32126 3.34875 3.36030 3.38183 3.46698 3.53613 3.55225 3.56546 3.63256 3.64666 3.66809 3.69749 3.74728 3.78413 3.79665 3.79918 3.80387 3.82513 3.83735 3.85007 3.86699 3.88046 3.91402 3.92320 3.95227 3.99908 4.04709 4.07042 4.13713 4.16993 4.19660 4.28029 4.30593 4.31474 4.41046 4.46863 4.65141 4.82096 4.82167 5.14401 5.17274 5.42945 5.46006 5.67733 9.77104 9.81242 23.49597 23.73711 23.81691 23.83209 23.87254 23.93218 23.93644 23.96912 23.98522 24.00342 24.00776 24.00997 24.06764 24.14738 24.23834 25.82770 25.88415 26.10527 26.29077 26.58864 26.71650 35.49901 35.53855 35.68552 49.95872 215.76250 215.81182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432384 0.388851 -0.323674 0.291454 -0.178092 -0.190488 0.757258 -0.672600 -0.568876 -0.583792 -0.672886 -0.335301 -0.659539 0.808977 -0.139624 -0.246004 -0.462964 -0.037607 -0.583340 -0.666669 0.518967 0.215942 0.163215 0.164839 0.148662 0.149700 0.158730 0.153553 0.168936 0.156327 0.167763 0.207653 0.321234 0.204861 0.185420 0.176660 0.197061 0.183007 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.432384 0.388851 -0.002439 0.291454 -0.178092 -0.190488 0.757258 -0.456658 -0.092160 -0.121809 -0.179860 -0.335301 -0.451886 0.808977 0.065237 -0.246004 -0.277544 0.139054 -0.386279 -0.483663 0.518967 0.00000 -3.25612848e-01 -1.83927524e-01 5.38742856e-01 3.73996017e+02 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0235308 6.011E-9 9.6E-6 0.298961 0.3193047 -1741.704226 -1741.7032819 -1741.7748019 -1.4021844,-4.2517068,5.6538912,-1.8104661,-2.4580139,-5.8875561 C01 [X(C15H17Cl2N3O1)] 0.3010163 0.2774452 0.5123576 -0.2396787 -0.2593551 0.139907 -0.2475094 -0.7340801 0.3677223 0.1392918 0.3926453 -0.303103 -1.180702 -0.2050728 -0.0949718 -0.2458393 -0.1666697 0.0071614 -0.130169 0.0002991 -0.110852 -0.7884137 0.0170583 -0.0080174 -0.0981266 -0.7557735 -0.3846614 -0.1898563 -0.4687477 -1.0461247 -0.2599041 -0.1872114 -0.0596757 0.0573742 -0.9717486 -0.3424271 0.0475254 -0.2880085 -0.0539393 -0.2016404 -0.2878224 -0.1812118 -0.0546928 -0.050623 -0.0471259 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2612,2.5969,-1.1921;-5.4755,-.6113,-.0814;2.8139,1.4117,1.9146;1.2632,-1.4366,.2124;1.7454,-2.4608,.9768;.7369,-3.2628,-.8787;3.6911,.8263,-.2599;2.8319,.3536,.9537;3.7299,-.2722,-1.3368;5.1239,1.0726,.2477;3.1271,2.1198,-.8676;1.4117,-.0719,.6057;.3592,.7528,.6433;-1.0562,.4013,.4441;.6684,-1.9435,-.8901;-1.9054,1.1905,-.3444;-1.6304,-.7144,1.0753;1.4005,-3.5286,.2829;-3.2544,.8972,-.5163;-2.9724,-1.0353,.924;-3.77,-.2221,.1246;3.3321,-.523,1.3807;4.4641,-.0064,-2.1027;4.0192,-1.241,-.9177;2.7667,-.3892,-1.8379;5.5514,.1597,.6757;5.1505,1.8522,1.0116;5.7657,1.3872,-.5809;2.113,1.9766,-1.2496;3.7559,2.4378,-1.7049;3.1057,2.9308,-.136;.5768,1.7934,.8556;2.4089,1.0799,2.7257;.2224,-1.3205,-1.6486;-1.0095,-1.3362,1.7088;1.6333,-4.5271,.6207;-3.8805,1.5238,-1.1368;-3.391,-1.8989,1.4241; Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2612,2.5969,-1.1921;-5.4756,-.6113,-.0814;2.8139,1.4117,1.9146;1.2632,-1.4366,.2124;1.7454,-2.4608,.9768;.7369,-3.2628,-.8787;3.6911,.8263,-.2599;2.8319,.3536,.9537;3.7299,-.2722,-1.3368;5.1239,1.0726,.2477;3.1271,2.1198,-.8676;1.4117,-.0719,.6057;.3592,.7528,.6433;-1.0562,.4013,.4441;.6684,-1.9435,-.8901;-1.9054,1.1905,-.3444;-1.6304,-.7144,1.0753;1.4005,-3.5286,.2829;-3.2544,.8972,-.5163;-2.9724,-1.0353,.924;-3.77,-.2221,.1246;3.3321,-.523,1.3807;4.4641,-.0064,-2.1027;4.0192,-1.241,-.9177;2.7667,-.3892,-1.8379;5.5514,.1597,.6757;5.1505,1.8522,1.0116;5.7657,1.3872,-.5809;2.113,1.9766,-1.2496;3.7559,2.4378,-1.7049;3.1057,2.9308,-.136;.5768,1.7934,.8556;2.4089,1.0799,2.7257;.2224,-1.3205,-1.6486;-1.0095,-1.3362,1.7088;1.6333,-4.5271,.6207;-3.8805,1.5238,-1.1368;-3.391,-1.8989,1.4241; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF5/ #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 diniconazole_Z CONF5 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 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 601 A 580 A 580 926 601 85 85 1956.4050882736 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486524364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411752 0.000000 5.259529 8.763048 0.000000 4.961323 6.795479 3.662665 0.000000 6.270889 7.528752 4.125227 1.365917 0.000000 6.198887 6.801489 5.828185 2.191456 2.259078 0.000000 5.341237 9.280365 2.416749 3.352356 4.014996 5.082398 0.000000 5.137117 8.427079 1.429367 2.493059 3.016977 4.563512 1.560298 0.000000 5.758760 9.296823 3.774389 3.136918 3.752470 4.255772 1.538763 2.538604 0.000000 6.720589 10.737470 2.868820 4.604667 4.942850 6.269873 1.539966 2.503829 2.502482 0.000000 4.426090 9.059989 2.887921 4.158020 5.127719 5.889511 1.536416 2.554175 2.511043 2.515482 0.000000 4.183138 6.942419 2.424951 1.428052 2.440524 3.583424 2.598339 1.522851 3.031032 3.901137 3.149086 0.000000 3.065116 6.035720 2.841818 2.407644 3.515711 4.310966 3.452917 2.523872 4.041410 4.791861 3.437016 1.337662 0.000000 2.745870 4.564272 4.261498 2.968385 4.040312 4.288423 4.817906 3.921565 5.150848 6.219560 4.708894 2.517995 1.471860 0.000000 4.942678 6.338556 4.871056 1.351406 2.216506 1.321072 4.147945 3.654775 3.516451 5.499424 4.749414 2.508595 3.117275 3.201985 0.000000 1.763960 4.007687 5.236776 4.153572 5.329722 5.205658 5.608943 4.982702 5.905989 7.055236 5.144303 3.674160 2.509080 1.402075 4.092015 0.000000 4.030159 4.016710 4.997611 3.104660 3.801978 3.989489 5.698587 4.589874 5.894538 7.035565 5.868681 3.144439 2.509510 1.404627 3.264633 2.391637 0.000000 6.839770 7.478221 5.391398 2.097687 1.319378 1.364004 4.950417 4.191776 4.318992 5.919212 6.017496 3.471838 4.421003 4.637440 2.103441 5.795942 4.211154 0.000000 2.705329 2.719931 6.557287 5.136787 6.205083 5.776398 6.950558 6.284828 7.128878 8.414945 6.507110 4.895949 3.797815 2.449592 4.857768 1.391180 2.787067 6.472608 0.000000 4.538578 2.730572 6.360063 4.313717 4.928750 4.687260 7.019184 5.968232 7.114356 8.393569 7.097109 4.500003 3.791517 2.442573 4.167925 2.775130 1.388164 5.074495 2.426522 0.000000 3.996778 1.761491 7.015746 5.178428 6.013109 5.528501 7.544138 6.678578 7.641073 8.988521 7.351132 5.206139 4.274276 2.802787 4.867496 2.385776 2.392547 6.139429 1.388934 1.391552 0.000000 6.119802 8.928640 2.072904 2.545570 2.536894 4.398484 2.154315 1.095967 2.757840 2.653412 3.475856 2.119499 3.318145 4.581341 3.777531 5.774434 4.975557 3.737638 6.999853 6.341802 7.218622 0.000000 6.354965 10.161148 4.568693 4.201309 4.785303 5.098491 2.164907 3.483618 1.093797 2.669037 2.798937 4.081274 4.996753 6.093105 4.430603 6.715293 6.909661 5.242409 7.931525 8.094537 8.532754 3.698940 0.000000 6.533535 9.552276 4.063468 2.985093 3.201169 3.855225 2.194105 2.730388 1.094482 2.816311 3.477593 3.238305 4.450602 5.505532 3.423732 6.429753 6.013866 3.678613 7.591976 7.233032 7.924380 2.504039 1.768142 0.000000 5.055467 8.430290 4.162594 2.749834 3.641117 3.646632 2.195914 2.889566 1.092049 3.470348 2.714197 2.812129 3.641027 4.521837 2.777987 5.153134 5.284584 4.027483 6.297259 6.401818 6.826994 3.270668 1.760072 1.772313 0.000000 7.472622 11.079745 3.255210 4.599038 4.630686 6.108122 2.186458 2.740565 2.748542 1.095205 3.478660 4.146744 5.226083 6.616008 5.542441 7.596517 7.245757 5.566654 8.916654 8.610738 9.345448 2.426548 2.988172 2.616979 3.791332 0.000000 6.820586 10.962465 2.543433 5.154220 5.495275 7.015461 2.190710 2.761333 3.470756 1.091831 2.774325 4.224362 4.929584 6.399159 6.173585 7.215407 7.250598 6.599004 8.595842 8.621288 9.201300 3.014034 3.691128 3.817100 4.338932 1.771529 0.000000 7.156389 11.428427 3.865388 5.373609 5.778991 6.855685 2.172961 3.468520 2.733046 1.094192 2.753344 4.742787 5.579558 6.968505 6.096864 7.677260 7.865186 6.630730 9.033630 9.191715 9.696211 3.663202 2.439692 3.173537 3.705367 1.769712 1.769408 0.000000 3.431257 8.102389 3.289768 3.809180 4.978227 5.429781 2.189258 2.829385 2.771062 3.482026 1.093097 2.851339 2.856011 3.923515 4.193281 4.193482 5.163303 5.758809 5.523817 6.297438 6.429037 3.827905 3.191805 3.754526 2.523957 4.339393 3.788749 3.759834 0.000000 5.045695 9.856552 3.878227 4.990021 5.935462 6.503337 2.165408 3.502212 2.734988 2.747280 1.094272 4.139076 4.459868 5.649841 5.421451 5.954539 6.832047 6.715436 7.275318 8.015151 8.189018 4.297279 2.575654 3.771263 2.997993 3.752446 3.109188 2.531080 1.766013 0.000000 4.505139 9.283688 2.568660 4.752979 5.670858 6.672614 2.187953 2.811485 3.477178 2.770118 1.092376 3.526444 3.590862 4.904659 5.501664 5.308771 6.097953 6.693867 6.688121 7.334625 7.568568 3.779021 3.786882 4.341635 3.746195 3.784160 2.581036 3.107462 1.770856 1.768340 0.000000 2.866524 6.579599 2.504359 3.364271 4.413484 5.347806 3.446538 2.677327 4.360683 4.643929 3.095215 2.058859 1.084105 2.184883 4.125650 2.822205 3.347974 5.415814 4.166929 4.539045 4.846739 3.637828 5.206022 4.919641 4.100626 5.239122 4.576738 5.399398 2.612622 4.132550 2.944901 0.000000 5.578538 8.538411 0.965337 3.736580 4.004407 5.886122 3.259101 1.961122 4.480659 3.675847 3.809009 2.610619 2.940185 4.203892 5.024378 5.296332 4.717963 5.312499 6.528159 6.056324 6.829330 2.287063 5.358794 4.610176 4.807572 3.863166 3.324207 4.721801 4.085876 4.825707 3.478600 2.713473 0.000000 4.213676 5.951979 5.184306 2.135465 3.242346 2.151747 4.309119 4.047733 3.674016 5.774759 4.569809 2.838178 3.093564 2.996469 1.078184 3.540270 3.349575 3.161446 4.276494 4.111759 4.504442 4.413948 4.463749 3.867293 2.715976 5.999268 6.436495 6.260946 3.821545 5.158761 5.354858 4.011630 5.447649 0.000000 4.893624 4.865800 4.712865 2.722909 3.064237 3.668327 5.535946 4.263952 5.733110 6.749509 5.974357 2.945722 2.715195 2.149524 3.152511 3.376746 1.083239 3.556393 3.870190 2.135356 3.372161 4.429240 6.801140 5.674034 5.266439 6.808028 6.971113 7.652572 5.429220 6.971643 6.208449 3.610864 4.307764 3.576285 0.000000 7.900397 8.146340 6.191763 3.139245 2.099799 2.156497 5.802486 5.036818 5.131436 6.609173 6.973437 4.460817 5.431581 5.617321 3.144604 6.793049 5.039355 1.079490 7.389563 5.787763 6.926446 4.415468 5.988914 4.342537 4.944895 6.109034 7.295157 7.314356 6.784293 7.643521 7.639486 6.412578 6.039158 4.174109 4.283749 0.000000 2.831184 2.866433 7.357886 6.086258 7.210750 6.655682 7.654042 7.127107 7.822015 9.121450 7.038122 5.795674 4.662408 3.425805 5.725040 2.154060 3.868578 7.445251 1.081520 3.408792 2.156640 7.908826 8.538619 8.372429 6.952484 9.700872 9.288829 9.663189 6.011720 7.711859 7.196403 4.889766 7.394090 5.018557 4.951706 8.372863 0.000000 5.620813 2.875736 7.049942 4.831553 5.186343 4.919612 7.772939 6.634732 7.808710 9.095000 7.993050 5.203284 4.658916 3.421008 4.672975 3.857396 2.150517 5.188159 3.406174 1.082285 2.155097 6.862628 8.816087 7.799240 7.130084 9.206758 9.337998 9.932981 7.243161 8.926122 8.244254 5.449780 6.648823 4.778425 2.463647 5.726860 4.302651 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2514,-2.821,-.7662;5.6015,.3101,-.0185;-2.8213,-.9957,2.0167;-1.0903,1.4922,-.0399;-1.5349,2.64,.5523;-.4476,3.1097,-1.3715;-3.6213,-.6966,-.2441;-2.7645,-.0916,.911;-3.5808,.2313,-1.471;-5.0753,-.7962,.2532;-3.1123,-2.0913,-.6395;-1.3173,.2092,.5447;-.3097,-.6504,.7326;1.1257,-.4005,.5243;-.4472,1.8015,-1.1875;1.9494,-1.3374,-.1157;1.7434,.7674,1.0011;-1.1209,3.5758,-.2806;3.3151,-1.1377,-.2904;3.1031,.9976,.8425;3.8742,.0379,.1939;-3.2277,.8616,1.1906;-4.3116,-.1092,-2.2102;-3.8284,1.2642,-1.2068;-2.6026,.2266,-1.9564;-5.4639,.1895,.5306;-5.1581,-1.4522,1.1221;-5.7149,-1.1986,-.5381;-2.0844,-2.0549,-1.0095;-3.7389,-2.4989,-1.4386;-3.1481,-2.7854,.2033;-.5852,-1.6366,1.0889;-2.4169,-.5675,2.7815;-.0181,1.0525,-1.8336;1.1423,1.505,1.5188;-1.3088,4.6232,-.0995;3.9209,-1.8785,-.7944;3.5552,1.9046,1.2224; 0.4251086 0.1593545 0.1306034 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= 580 RedAO= T EigKep= 1.11D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02353079684 -1742.02353080 1 1.736268999364e+03 -8.010051971727e+03 2.575407558788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT1246.300S Wed Jul 7 08:20:30 2021 -101.56615 -101.56477 -19.13100 -14.41478 -14.35204 -14.32021 -10.25536 -10.25286 -10.24938 -10.23585 -10.23481 -10.23026 -10.21410 -10.20318 -10.19803 -10.19645 -10.19615 -10.18681 -10.15277 -10.14940 -10.14878 -9.48084 -9.47931 -7.24534 -7.24385 -7.23578 -7.23529 -7.23421 -7.23381 -1.09567 -1.03501 -0.92680 -0.91850 -0.88491 -0.86661 -0.83981 -0.82009 -0.79687 -0.76283 -0.74886 -0.69290 -0.68191 -0.68002 -0.65772 -0.63902 -0.63202 -0.61115 -0.58757 -0.55188 -0.53658 -0.52668 -0.51226 -0.49938 -0.48806 -0.48663 -0.46836 -0.45848 -0.45293 -0.44723 -0.44150 -0.43045 -0.42340 -0.42082 -0.41788 -0.38954 -0.38413 -0.38259 -0.37864 -0.37350 -0.37172 -0.36110 -0.35339 -0.34156 -0.33427 -0.33116 -0.32709 -0.32663 -0.32449 -0.32389 -0.29907 -0.29822 -0.28760 -0.28138 -0.26839 -0.24177 -0.05950 -0.03791 -0.02204 -0.01138 0.00031 0.00918 0.01161 0.01539 0.01830 0.02271 0.02700 0.03212 0.03584 0.03975 0.04280 0.04648 0.04979 0.05598 0.05721 0.06176 0.06436 0.06844 0.07281 0.07766 0.08055 0.08333 0.08720 0.09121 0.09692 0.09907 0.10272 0.10474 0.11058 0.11322 0.11579 0.11869 0.12400 0.12670 0.12930 0.13062 0.13465 0.13896 0.14433 0.14533 0.14764 0.14978 0.15455 0.15871 0.16125 0.16430 0.16945 0.17420 0.17577 0.17848 0.18228 0.18401 0.18828 0.19388 0.19548 0.19720 0.19993 0.20167 0.20232 0.20652 0.20857 0.21194 0.21560 0.21781 0.22008 0.22385 0.22545 0.22678 0.22940 0.23385 0.23452 0.23902 0.24119 0.24441 0.24817 0.25090 0.25152 0.25671 0.26147 0.26604 0.26665 0.26848 0.27152 0.27553 0.27731 0.28039 0.28555 0.28703 0.29064 0.29337 0.29584 0.29911 0.30507 0.31034 0.31270 0.31441 0.31684 0.31980 0.32544 0.33043 0.33304 0.34359 0.34679 0.34854 0.35649 0.36350 0.36726 0.37300 0.37532 0.38184 0.38950 0.39591 0.40592 0.41305 0.42361 0.42950 0.43807 0.44137 0.44935 0.45433 0.45791 0.45937 0.46382 0.47198 0.47976 0.49077 0.49348 0.50291 0.50597 0.51464 0.52250 0.53088 0.54484 0.54837 0.55645 0.55752 0.56436 0.57202 0.57565 0.59077 0.59260 0.60018 0.60377 0.61066 0.61262 0.61747 0.62603 0.63146 0.63979 0.64120 0.64292 0.65013 0.65513 0.66601 0.66692 0.67106 0.67752 0.68838 0.69204 0.69567 0.69950 0.70039 0.71122 0.71730 0.72009 0.72850 0.73179 0.73236 0.73646 0.74156 0.74975 0.75373 0.75970 0.76490 0.77313 0.78315 0.79177 0.80034 0.80629 0.81318 0.82192 0.83378 0.83691 0.84424 0.85037 0.85533 0.85819 0.86157 0.86428 0.86952 0.87632 0.88247 0.88708 0.89405 0.90330 0.90624 0.91390 0.92113 0.92656 0.93015 0.94326 0.94969 0.95697 0.96407 0.97534 0.97749 0.98061 0.98843 0.99296 1.00600 1.01419 1.02540 1.03093 1.03488 1.05173 1.06416 1.07800 1.08303 1.08854 1.09507 1.12410 1.12875 1.13309 1.13834 1.15299 1.16901 1.18054 1.19376 1.19753 1.21253 1.21874 1.23975 1.24775 1.25451 1.25784 1.26685 1.27252 1.28001 1.30867 1.31657 1.32452 1.33479 1.34304 1.34999 1.36525 1.39259 1.39855 1.41985 1.44910 1.45254 1.46779 1.47054 1.48321 1.48982 1.50429 1.51817 1.52275 1.53324 1.54060 1.55223 1.55676 1.56399 1.56676 1.57323 1.58415 1.58993 1.60450 1.60881 1.62153 1.62428 1.63528 1.64569 1.65086 1.65910 1.67474 1.67530 1.68656 1.69393 1.69596 1.70652 1.71484 1.73285 1.73828 1.74108 1.76088 1.76597 1.77226 1.78422 1.78791 1.80174 1.80758 1.82187 1.82711 1.84153 1.84862 1.85548 1.86163 1.87307 1.87639 1.89118 1.91214 1.91816 1.93266 1.93929 1.95895 1.96514 1.97025 1.98495 1.99515 2.01263 2.02253 2.02760 2.03260 2.04345 2.04826 2.06248 2.06949 2.09925 2.11353 2.13476 2.13958 2.14108 2.14676 2.16039 2.20028 2.21801 2.23622 2.24500 2.24588 2.25821 2.26588 2.27348 2.28711 2.30267 2.31758 2.33120 2.33274 2.34458 2.37088 2.37940 2.38373 2.39124 2.41608 2.44017 2.45154 2.45870 2.47146 2.47786 2.48679 2.49412 2.52415 2.52677 2.53662 2.54451 2.54913 2.55589 2.55926 2.56148 2.57113 2.57939 2.58769 2.60667 2.61677 2.61846 2.62818 2.63315 2.65363 2.66406 2.66650 2.68075 2.70581 2.70903 2.72764 2.72816 2.74666 2.75358 2.76666 2.77438 2.78366 2.80093 2.80356 2.80695 2.81674 2.82472 2.83175 2.83947 2.84732 2.85166 2.87717 2.88568 2.89850 2.90308 2.92481 2.92971 2.94682 2.95897 2.97943 3.01140 3.04056 3.06266 3.08223 3.08715 3.09331 3.11281 3.12943 3.13952 3.15699 3.16761 3.17396 3.18857 3.20737 3.22660 3.25024 3.26330 3.30214 3.32126 3.34875 3.36030 3.38183 3.46698 3.53613 3.55225 3.56546 3.63256 3.64666 3.66809 3.69749 3.74728 3.78413 3.79665 3.79918 3.80387 3.82513 3.83735 3.85007 3.86699 3.88046 3.91402 3.92320 3.95227 3.99908 4.04709 4.07042 4.13713 4.16993 4.19660 4.28029 4.30593 4.31474 4.41046 4.46863 4.65141 4.82096 4.82167 5.14401 5.17274 5.42945 5.46006 5.67733 9.77104 9.81242 23.49597 23.73711 23.81691 23.83209 23.87254 23.93218 23.93644 23.96912 23.98522 24.00342 24.00776 24.00997 24.06764 24.14738 24.23834 25.82770 25.88415 26.10527 26.29077 26.58864 26.71650 35.49901 35.53855 35.68552 49.95872 215.76250 215.81182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432384 0.388852 -0.323674 0.291454 -0.178091 -0.190488 0.757259 -0.672600 -0.568876 -0.583792 -0.672886 -0.335301 -0.659539 0.808977 -0.139624 -0.246004 -0.462964 -0.037607 -0.583340 -0.666669 0.518967 0.215942 0.163215 0.164839 0.148662 0.149700 0.158730 0.153553 0.168936 0.156327 0.167763 0.207653 0.321234 0.204861 0.185420 0.176660 0.197061 0.183007 0.00000 -0.8276 -0.4675 1.3693 1.6669 -147.4131 -148.0377 -139.8927 -2.2332 3.8756 9.2769 -2.2986 -2.9232 5.2218 -2.2332 3.8756 9.2769 -35.3782 0.1640 25.3838 8.9274 1.1419 -18.1418 -0.7739 -17.7875 22.9148 2.2656 -7976.1557 -2468.6510 -763.2053 -55.4008 27.3292 -45.9905 104.3918 -60.3670 40.8536 -1691.0903 -1426.1745 -641.0884 69.9082 24.0048 8.6539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-07T00:00:00.000 0 Wavefunction diniconazole_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0235308 RMSD=5.056e-09 Dipole=0.301017,0.2774453,0.5123581 Quadrupole=-1.4021869,-4.2517068,5.6538937,-1.8104689,-2.4580126,-5.8875573 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2611874602 2.5968847201 -1.1921392032 0 -5.4755498549 -0.6112887858 -0.0813606251 0 2.8138761033 1.411712511 1.9146064581 0 1.2632205515 -1.436640438 0.2124109524 0 1.7453652425 -2.460803854 0.9768422452 0 0.7368563394 -3.2627909627 -0.8787326625 0 3.691056968 0.8262822597 -0.2599054926 0 2.8318638764 0.3536479364 0.9537393278 0 3.7298786564 -0.2722018395 -1.336760593 0 5.1239499819 1.0726398688 0.2476584062 0 3.1271337681 2.1198469316 -0.8675694481 0 1.4116978003 -0.0718587964 0.6056755212 0 0.3591708957 0.7528291747 0.6432989337 0 -1.0561530395 0.4013296884 0.4441075 0 0.668415949 -1.9435424798 -0.8901121505 0 -1.9054097552 1.1905018581 -0.3444257347 0 -1.6303556132 -0.7144203924 1.0752725738 0 1.4005066341 -3.528642599 0.2829033491 0 -3.254410212 0.8971596858 -0.5162680478 0 -2.972430942 -1.0352589152 0.923958954 0 -3.7699876382 -0.2220563607 0.1245703292 0 3.3321295921 -0.5230434644 1.3806928309 0 4.4641365807 -0.0064177063 -2.1026694132 0 4.0191820216 -1.2410141458 -0.9177165992 0 2.7667113089 -0.3892016502 -1.8379490238 0 5.5513808454 0.1596585889 0.6757272707 0 5.1504632789 1.852216093 1.0116299523 0 5.7656866536 1.3872165709 -0.5808777064 0 2.1130461221 1.9765855839 -1.2496197802 0 3.7558686406 2.4377779697 -1.7048522537 0 3.1056670185 2.9308283513 -0.1360416422 0 0.5767628908 1.7934309916 0.8556307483 0 2.4089291946 1.0799043842 2.7256531727 0 0.2224169552 -1.3204624612 -1.6486214275 0 -1.0094554093 -1.3361712964 1.7087668001 0 1.6333237723 -4.5271416419 0.6206822064 0 -3.8805338606 1.5237774787 -1.1367548793 0 -3.3910144704 -1.8989456865 1.4241328721 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2612,2.5969,-1.1921;-5.4756,-.6113,-.0814;2.8139,1.4117,1.9146;1.2632,-1.4366,.2124;1.7454,-2.4608,.9768;.7369,-3.2628,-.8787;3.6911,.8263,-.2599;2.8319,.3536,.9537;3.7299,-.2722,-1.3368;5.1239,1.0726,.2477;3.1271,2.1198,-.8676;1.4117,-.0719,.6057;.3592,.7528,.6433;-1.0562,.4013,.4441;.6684,-1.9435,-.8901;-1.9054,1.1905,-.3444;-1.6304,-.7144,1.0753;1.4005,-3.5286,.2829;-3.2544,.8972,-.5163;-2.9724,-1.0353,.924;-3.77,-.2221,.1246;3.3321,-.523,1.3807;4.4641,-.0064,-2.1027;4.0192,-1.241,-.9177;2.7667,-.3892,-1.8379;5.5514,.1597,.6757;5.1505,1.8522,1.0116;5.7657,1.3872,-.5809;2.113,1.9766,-1.2496;3.7559,2.4378,-1.7049;3.1057,2.9308,-.136;.5768,1.7934,.8556;2.4089,1.0799,2.7257;.2224,-1.3205,-1.6486;-1.0095,-1.3362,1.7088;1.6333,-4.5271,.6207;-3.8805,1.5238,-1.1368;-3.391,-1.8989,1.4241; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF5/ #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 diniconazole_Z CONF5 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 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 601 A 580 A 580 926 601 85 85 1956.4050882736 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486524364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411752 0.000000 5.259529 8.763048 0.000000 4.961323 6.795479 3.662665 0.000000 6.270889 7.528752 4.125227 1.365917 0.000000 6.198887 6.801489 5.828185 2.191456 2.259078 0.000000 5.341237 9.280365 2.416749 3.352356 4.014996 5.082398 0.000000 5.137117 8.427079 1.429367 2.493059 3.016977 4.563512 1.560298 0.000000 5.758760 9.296823 3.774389 3.136918 3.752470 4.255772 1.538763 2.538604 0.000000 6.720589 10.737470 2.868820 4.604667 4.942850 6.269873 1.539966 2.503829 2.502482 0.000000 4.426090 9.059989 2.887921 4.158020 5.127719 5.889511 1.536416 2.554175 2.511043 2.515482 0.000000 4.183138 6.942419 2.424951 1.428052 2.440524 3.583424 2.598339 1.522851 3.031032 3.901137 3.149086 0.000000 3.065116 6.035720 2.841818 2.407644 3.515711 4.310966 3.452917 2.523872 4.041410 4.791861 3.437016 1.337662 0.000000 2.745870 4.564272 4.261498 2.968385 4.040312 4.288423 4.817906 3.921565 5.150848 6.219560 4.708894 2.517995 1.471860 0.000000 4.942678 6.338556 4.871056 1.351406 2.216506 1.321072 4.147945 3.654775 3.516451 5.499424 4.749414 2.508595 3.117275 3.201985 0.000000 1.763960 4.007687 5.236776 4.153572 5.329722 5.205658 5.608943 4.982702 5.905989 7.055236 5.144303 3.674160 2.509080 1.402075 4.092015 0.000000 4.030159 4.016710 4.997611 3.104660 3.801978 3.989489 5.698587 4.589874 5.894538 7.035565 5.868681 3.144439 2.509510 1.404627 3.264633 2.391637 0.000000 6.839770 7.478221 5.391398 2.097687 1.319378 1.364004 4.950417 4.191776 4.318992 5.919212 6.017496 3.471838 4.421003 4.637440 2.103441 5.795942 4.211154 0.000000 2.705329 2.719931 6.557287 5.136787 6.205083 5.776398 6.950558 6.284828 7.128878 8.414945 6.507110 4.895949 3.797815 2.449592 4.857768 1.391180 2.787067 6.472608 0.000000 4.538578 2.730572 6.360063 4.313717 4.928750 4.687260 7.019184 5.968232 7.114356 8.393569 7.097109 4.500003 3.791517 2.442573 4.167925 2.775130 1.388164 5.074495 2.426522 0.000000 3.996778 1.761491 7.015746 5.178428 6.013109 5.528501 7.544138 6.678578 7.641073 8.988521 7.351132 5.206139 4.274276 2.802787 4.867496 2.385776 2.392547 6.139429 1.388934 1.391552 0.000000 6.119802 8.928640 2.072904 2.545570 2.536894 4.398484 2.154315 1.095967 2.757840 2.653412 3.475856 2.119499 3.318145 4.581341 3.777531 5.774434 4.975557 3.737638 6.999853 6.341802 7.218622 0.000000 6.354965 10.161148 4.568693 4.201309 4.785303 5.098491 2.164907 3.483618 1.093797 2.669037 2.798937 4.081274 4.996753 6.093105 4.430603 6.715293 6.909661 5.242409 7.931525 8.094537 8.532754 3.698940 0.000000 6.533535 9.552276 4.063468 2.985093 3.201169 3.855225 2.194105 2.730388 1.094482 2.816311 3.477593 3.238305 4.450602 5.505532 3.423732 6.429753 6.013866 3.678613 7.591976 7.233032 7.924380 2.504039 1.768142 0.000000 5.055467 8.430290 4.162594 2.749834 3.641117 3.646632 2.195914 2.889566 1.092049 3.470348 2.714197 2.812129 3.641027 4.521837 2.777987 5.153134 5.284584 4.027483 6.297259 6.401818 6.826994 3.270668 1.760072 1.772313 0.000000 7.472622 11.079745 3.255210 4.599038 4.630686 6.108122 2.186458 2.740565 2.748542 1.095205 3.478660 4.146744 5.226083 6.616008 5.542441 7.596517 7.245757 5.566654 8.916654 8.610738 9.345448 2.426548 2.988172 2.616979 3.791332 0.000000 6.820586 10.962465 2.543433 5.154220 5.495275 7.015461 2.190710 2.761333 3.470756 1.091831 2.774325 4.224362 4.929584 6.399159 6.173585 7.215407 7.250598 6.599004 8.595842 8.621288 9.201300 3.014034 3.691128 3.817100 4.338932 1.771529 0.000000 7.156389 11.428427 3.865388 5.373609 5.778991 6.855685 2.172961 3.468520 2.733046 1.094192 2.753344 4.742787 5.579558 6.968505 6.096864 7.677260 7.865186 6.630730 9.033630 9.191715 9.696211 3.663202 2.439692 3.173537 3.705367 1.769712 1.769408 0.000000 3.431257 8.102389 3.289768 3.809180 4.978227 5.429781 2.189258 2.829385 2.771062 3.482026 1.093097 2.851339 2.856011 3.923515 4.193281 4.193482 5.163303 5.758809 5.523817 6.297438 6.429037 3.827905 3.191805 3.754526 2.523957 4.339393 3.788749 3.759834 0.000000 5.045695 9.856552 3.878227 4.990021 5.935462 6.503337 2.165408 3.502212 2.734988 2.747280 1.094272 4.139076 4.459868 5.649841 5.421451 5.954539 6.832047 6.715436 7.275318 8.015151 8.189018 4.297279 2.575654 3.771263 2.997993 3.752446 3.109188 2.531080 1.766013 0.000000 4.505139 9.283688 2.568660 4.752979 5.670858 6.672614 2.187953 2.811485 3.477178 2.770118 1.092376 3.526444 3.590862 4.904659 5.501664 5.308771 6.097953 6.693867 6.688121 7.334625 7.568568 3.779021 3.786882 4.341635 3.746195 3.784160 2.581036 3.107462 1.770856 1.768340 0.000000 2.866524 6.579599 2.504359 3.364271 4.413484 5.347806 3.446538 2.677327 4.360683 4.643929 3.095215 2.058859 1.084105 2.184883 4.125650 2.822205 3.347974 5.415814 4.166929 4.539045 4.846739 3.637828 5.206022 4.919641 4.100626 5.239122 4.576738 5.399398 2.612622 4.132550 2.944901 0.000000 5.578538 8.538411 0.965337 3.736580 4.004407 5.886122 3.259101 1.961122 4.480659 3.675847 3.809009 2.610619 2.940185 4.203892 5.024378 5.296332 4.717963 5.312499 6.528159 6.056324 6.829330 2.287063 5.358794 4.610176 4.807572 3.863166 3.324207 4.721801 4.085876 4.825707 3.478600 2.713473 0.000000 4.213676 5.951979 5.184306 2.135465 3.242346 2.151747 4.309119 4.047733 3.674016 5.774759 4.569809 2.838178 3.093564 2.996469 1.078184 3.540270 3.349575 3.161446 4.276494 4.111759 4.504442 4.413948 4.463749 3.867293 2.715976 5.999268 6.436495 6.260946 3.821545 5.158761 5.354858 4.011630 5.447649 0.000000 4.893624 4.865800 4.712865 2.722909 3.064237 3.668327 5.535946 4.263952 5.733110 6.749509 5.974357 2.945722 2.715195 2.149524 3.152511 3.376746 1.083239 3.556393 3.870190 2.135356 3.372161 4.429240 6.801140 5.674034 5.266439 6.808028 6.971113 7.652572 5.429220 6.971643 6.208449 3.610864 4.307764 3.576285 0.000000 7.900397 8.146340 6.191763 3.139245 2.099799 2.156497 5.802486 5.036818 5.131436 6.609173 6.973437 4.460817 5.431581 5.617321 3.144604 6.793049 5.039355 1.079490 7.389563 5.787763 6.926446 4.415468 5.988914 4.342537 4.944895 6.109034 7.295157 7.314356 6.784293 7.643521 7.639486 6.412578 6.039158 4.174109 4.283749 0.000000 2.831184 2.866433 7.357886 6.086258 7.210750 6.655682 7.654042 7.127107 7.822015 9.121450 7.038122 5.795674 4.662408 3.425805 5.725040 2.154060 3.868578 7.445251 1.081520 3.408792 2.156640 7.908826 8.538619 8.372429 6.952484 9.700872 9.288829 9.663189 6.011720 7.711859 7.196403 4.889766 7.394090 5.018557 4.951706 8.372863 0.000000 5.620813 2.875736 7.049942 4.831553 5.186343 4.919612 7.772939 6.634732 7.808710 9.095000 7.993050 5.203284 4.658916 3.421008 4.672975 3.857396 2.150517 5.188159 3.406174 1.082285 2.155097 6.862628 8.816087 7.799240 7.130084 9.206758 9.337998 9.932981 7.243161 8.926122 8.244254 5.449780 6.648823 4.778425 2.463647 5.726860 4.302651 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2514,-2.821,-.7662;5.6015,.3101,-.0185;-2.8213,-.9957,2.0167;-1.0903,1.4922,-.0399;-1.5349,2.64,.5523;-.4476,3.1097,-1.3715;-3.6213,-.6966,-.2441;-2.7645,-.0916,.911;-3.5808,.2313,-1.471;-5.0753,-.7962,.2532;-3.1123,-2.0913,-.6395;-1.3173,.2092,.5447;-.3097,-.6504,.7326;1.1257,-.4005,.5243;-.4472,1.8015,-1.1875;1.9494,-1.3374,-.1157;1.7434,.7674,1.0011;-1.1209,3.5758,-.2806;3.3151,-1.1377,-.2904;3.1031,.9976,.8425;3.8742,.0379,.1939;-3.2277,.8616,1.1906;-4.3116,-.1092,-2.2102;-3.8284,1.2642,-1.2068;-2.6026,.2266,-1.9564;-5.4639,.1895,.5306;-5.1581,-1.4522,1.1221;-5.7149,-1.1986,-.5381;-2.0844,-2.0549,-1.0095;-3.7389,-2.4989,-1.4386;-3.1481,-2.7854,.2033;-.5852,-1.6366,1.0889;-2.4169,-.5675,2.7815;-.0181,1.0525,-1.8336;1.1423,1.505,1.5188;-1.3088,4.6232,-.0995;3.9209,-1.8785,-.7944;3.5552,1.9046,1.2224; 0.4251086 0.1593545 0.1306034 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= 580 RedAO= T EigKep= 1.11D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02353079685 -1742.02353080 1 1.736268999364e+03 -8.010051971727e+03 2.575407558788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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 4.3829 282.88 0.4561 0.000 85 86 0.69285 -1741.86246323 2 Singlet-A 4.6441 266.97 0.0240 0.000 84 86 0.43789 85 87 0.53418 3 Singlet-A 5.1169 242.30 0.0448 0.000 83 86 0.34759 84 86 0.43978 85 87 -0.30965 85 88 0.25954 4 Singlet-A 5.2851 234.59 0.0929 0.000 82 86 0.13006 83 86 0.12900 84 86 -0.25926 85 87 0.22246 85 88 0.55873 5 Singlet-A 5.3210 233.01 0.0968 0.000 82 86 -0.19506 83 86 0.56641 84 86 -0.14476 85 87 0.17960 85 88 -0.23601 6 Singlet-A 5.4213 228.70 0.0025 0.000 85 89 0.68190 7 Singlet-A 5.5694 222.61 0.0347 0.000 80 86 0.12490 81 86 -0.16293 82 86 0.56675 84 87 0.26906 85 88 -0.14205 8 Singlet-A 5.6617 218.99 0.0097 0.000 80 86 -0.35088 80 88 0.12063 81 86 0.52508 81 88 -0.16022 82 86 0.15056 84 87 0.13953 9 Singlet-A 5.7481 215.70 0.0065 0.000 80 86 0.55746 81 86 0.38718 84 87 -0.11483 10 Singlet-A 5.8273 212.77 0.1624 0.000 80 86 0.11216 82 86 -0.15861 82 87 0.24754 83 87 0.27253 84 87 0.40576 84 88 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1.60450 1.60881 1.62153 1.62428 1.63528 1.64569 1.65086 1.65910 1.67474 1.67530 1.68656 1.69393 1.69596 1.70652 1.71484 1.73285 1.73828 1.74108 1.76088 1.76597 1.77226 1.78422 1.78791 1.80174 1.80758 1.82187 1.82711 1.84153 1.84862 1.85548 1.86163 1.87307 1.87639 1.89118 1.91214 1.91816 1.93266 1.93929 1.95895 1.96514 1.97025 1.98495 1.99515 2.01263 2.02253 2.02760 2.03260 2.04345 2.04826 2.06248 2.06949 2.09925 2.11353 2.13476 2.13958 2.14108 2.14676 2.16039 2.20028 2.21801 2.23622 2.24500 2.24588 2.25821 2.26588 2.27348 2.28711 2.30267 2.31758 2.33120 2.33274 2.34458 2.37088 2.37940 2.38373 2.39124 2.41608 2.44017 2.45154 2.45870 2.47146 2.47786 2.48679 2.49412 2.52415 2.52677 2.53662 2.54451 2.54913 2.55589 2.55926 2.56148 2.57113 2.57939 2.58769 2.60667 2.61677 2.61846 2.62818 2.63315 2.65363 2.66406 2.66650 2.68075 2.70581 2.70903 2.72764 2.72816 2.74666 2.75358 2.76666 2.77438 2.78366 2.80093 2.80356 2.80695 2.81674 2.82472 2.83175 2.83947 2.84732 2.85166 2.87717 2.88568 2.89850 2.90308 2.92481 2.92971 2.94682 2.95897 2.97943 3.01140 3.04056 3.06266 3.08223 3.08715 3.09331 3.11281 3.12943 3.13952 3.15699 3.16761 3.17396 3.18857 3.20737 3.22660 3.25024 3.26330 3.30214 3.32126 3.34875 3.36030 3.38183 3.46698 3.53613 3.55225 3.56546 3.63256 3.64666 3.66809 3.69749 3.74728 3.78413 3.79665 3.79918 3.80387 3.82513 3.83735 3.85007 3.86699 3.88046 3.91402 3.92320 3.95227 3.99908 4.04709 4.07042 4.13713 4.16993 4.19660 4.28029 4.30593 4.31474 4.41046 4.46863 4.65141 4.82096 4.82167 5.14401 5.17274 5.42945 5.46006 5.67733 9.77104 9.81242 23.49597 23.73711 23.81691 23.83209 23.87254 23.93218 23.93644 23.96912 23.98522 24.00342 24.00776 24.00997 24.06764 24.14738 24.23834 25.82770 25.88415 26.10527 26.29077 26.58864 26.71650 35.49901 35.53855 35.68552 49.95872 215.76250 215.81182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432384 0.388852 -0.323674 0.291454 -0.178091 -0.190488 0.757259 -0.672600 -0.568876 -0.583792 -0.672886 -0.335301 -0.659539 0.808977 -0.139624 -0.246004 -0.462964 -0.037607 -0.583340 -0.666669 0.518967 0.215942 0.163215 0.164839 0.148662 0.149700 0.158730 0.153553 0.168936 0.156327 0.167763 0.207653 0.321234 0.204861 0.185420 0.176660 0.197061 0.183007 0.00000 -0.8276 -0.4675 1.3693 1.6669 -147.4131 -148.0377 -139.8927 -2.2332 3.8756 9.2769 -2.2986 -2.9232 5.2218 -2.2332 3.8756 9.2769 -35.3782 0.1640 25.3838 8.9274 1.1419 -18.1418 -0.7739 -17.7875 22.9148 2.2656 -7976.1557 -2468.6510 -763.2053 -55.4008 27.3292 -45.9905 104.3918 -60.3670 40.8536 -1691.0903 -1426.1745 -641.0884 69.9082 24.0048 8.6539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-07T00:00:00.000 0 Electronic spectrum diniconazole_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0235308 RMSD=3.175e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2611874602 2.5968847201 -1.1921392032 0 -5.4755498549 -0.6112887858 -0.0813606251 0 2.8138761033 1.411712511 1.9146064581 0 1.2632205515 -1.436640438 0.2124109524 0 1.7453652425 -2.460803854 0.9768422452 0 0.7368563394 -3.2627909627 -0.8787326625 0 3.691056968 0.8262822597 -0.2599054926 0 2.8318638764 0.3536479364 0.9537393278 0 3.7298786564 -0.2722018395 -1.336760593 0 5.1239499819 1.0726398688 0.2476584062 0 3.1271337681 2.1198469316 -0.8675694481 0 1.4116978003 -0.0718587964 0.6056755212 0 0.3591708957 0.7528291747 0.6432989337 0 -1.0561530395 0.4013296884 0.4441075 0 0.668415949 -1.9435424798 -0.8901121505 0 -1.9054097552 1.1905018581 -0.3444257347 0 -1.6303556132 -0.7144203924 1.0752725738 0 1.4005066341 -3.528642599 0.2829033491 0 -3.254410212 0.8971596858 -0.5162680478 0 -2.972430942 -1.0352589152 0.923958954 0 -3.7699876382 -0.2220563607 0.1245703292 0 3.3321295921 -0.5230434644 1.3806928309 0 4.4641365807 -0.0064177063 -2.1026694132 0 4.0191820216 -1.2410141458 -0.9177165992 0 2.7667113089 -0.3892016502 -1.8379490238 0 5.5513808454 0.1596585889 0.6757272707 0 5.1504632789 1.852216093 1.0116299523 0 5.7656866536 1.3872165709 -0.5808777064 0 2.1130461221 1.9765855839 -1.2496197802 0 3.7558686406 2.4377779697 -1.7048522537 0 3.1056670185 2.9308283513 -0.1360416422 0 0.5767628908 1.7934309916 0.8556307483 0 2.4089291946 1.0799043842 2.7256531727 0 0.2224169552 -1.3204624612 -1.6486214275 0 -1.0094554093 -1.3361712964 1.7087668001 0 1.6333237723 -4.5271416419 0.6206822064 0 -3.8805338606 1.5237774787 -1.1367548793 0 -3.3910144704 -1.8989456865 1.4241328721 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2612,2.5969,-1.1921;-5.4756,-.6113,-.0814;2.8139,1.4117,1.9146;1.2632,-1.4366,.2124;1.7454,-2.4608,.9768;.7369,-3.2628,-.8787;3.6911,.8263,-.2599;2.8319,.3536,.9537;3.7299,-.2722,-1.3368;5.1239,1.0726,.2477;3.1271,2.1198,-.8676;1.4117,-.0719,.6057;.3592,.7528,.6433;-1.0562,.4013,.4441;.6684,-1.9435,-.8901;-1.9054,1.1905,-.3444;-1.6304,-.7144,1.0753;1.4005,-3.5286,.2829;-3.2544,.8972,-.5163;-2.9724,-1.0353,.924;-3.77,-.2221,.1246;3.3321,-.523,1.3807;4.4641,-.0064,-2.1027;4.0192,-1.241,-.9177;2.7667,-.3892,-1.8379;5.5514,.1597,.6757;5.1505,1.8522,1.0116;5.7657,1.3872,-.5809;2.113,1.9766,-1.2496;3.7559,2.4378,-1.7049;3.1057,2.9308,-.136;.5768,1.7934,.8556;2.4089,1.0799,2.7257;.2224,-1.3205,-1.6486;-1.0095,-1.3362,1.7088;1.6333,-4.5271,.6207;-3.8805,1.5238,-1.1368;-3.391,-1.8989,1.4241; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF5/ #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 diniconazole_Z CONF5 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 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 1114 A 988 A 988 1439 1114 85 85 1956.4050882736 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486524364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411752 0.000000 5.259529 8.763048 0.000000 4.961323 6.795479 3.662665 0.000000 6.270889 7.528752 4.125227 1.365917 0.000000 6.198887 6.801489 5.828185 2.191456 2.259078 0.000000 5.341237 9.280365 2.416749 3.352356 4.014996 5.082398 0.000000 5.137117 8.427079 1.429367 2.493059 3.016977 4.563512 1.560298 0.000000 5.758760 9.296823 3.774389 3.136918 3.752470 4.255772 1.538763 2.538604 0.000000 6.720589 10.737470 2.868820 4.604667 4.942850 6.269873 1.539966 2.503829 2.502482 0.000000 4.426090 9.059989 2.887921 4.158020 5.127719 5.889511 1.536416 2.554175 2.511043 2.515482 0.000000 4.183138 6.942419 2.424951 1.428052 2.440524 3.583424 2.598339 1.522851 3.031032 3.901137 3.149086 0.000000 3.065116 6.035720 2.841818 2.407644 3.515711 4.310966 3.452917 2.523872 4.041410 4.791861 3.437016 1.337662 0.000000 2.745870 4.564272 4.261498 2.968385 4.040312 4.288423 4.817906 3.921565 5.150848 6.219560 4.708894 2.517995 1.471860 0.000000 4.942678 6.338556 4.871056 1.351406 2.216506 1.321072 4.147945 3.654775 3.516451 5.499424 4.749414 2.508595 3.117275 3.201985 0.000000 1.763960 4.007687 5.236776 4.153572 5.329722 5.205658 5.608943 4.982702 5.905989 7.055236 5.144303 3.674160 2.509080 1.402075 4.092015 0.000000 4.030159 4.016710 4.997611 3.104660 3.801978 3.989489 5.698587 4.589874 5.894538 7.035565 5.868681 3.144439 2.509510 1.404627 3.264633 2.391637 0.000000 6.839770 7.478221 5.391398 2.097687 1.319378 1.364004 4.950417 4.191776 4.318992 5.919212 6.017496 3.471838 4.421003 4.637440 2.103441 5.795942 4.211154 0.000000 2.705329 2.719931 6.557287 5.136787 6.205083 5.776398 6.950558 6.284828 7.128878 8.414945 6.507110 4.895949 3.797815 2.449592 4.857768 1.391180 2.787067 6.472608 0.000000 4.538578 2.730572 6.360063 4.313717 4.928750 4.687260 7.019184 5.968232 7.114356 8.393569 7.097109 4.500003 3.791517 2.442573 4.167925 2.775130 1.388164 5.074495 2.426522 0.000000 3.996778 1.761491 7.015746 5.178428 6.013109 5.528501 7.544138 6.678578 7.641073 8.988521 7.351132 5.206139 4.274276 2.802787 4.867496 2.385776 2.392547 6.139429 1.388934 1.391552 0.000000 6.119802 8.928640 2.072904 2.545570 2.536894 4.398484 2.154315 1.095967 2.757840 2.653412 3.475856 2.119499 3.318145 4.581341 3.777531 5.774434 4.975557 3.737638 6.999853 6.341802 7.218622 0.000000 6.354965 10.161148 4.568693 4.201309 4.785303 5.098491 2.164907 3.483618 1.093797 2.669037 2.798937 4.081274 4.996753 6.093105 4.430603 6.715293 6.909661 5.242409 7.931525 8.094537 8.532754 3.698940 0.000000 6.533535 9.552276 4.063468 2.985093 3.201169 3.855225 2.194105 2.730388 1.094482 2.816311 3.477593 3.238305 4.450602 5.505532 3.423732 6.429753 6.013866 3.678613 7.591976 7.233032 7.924380 2.504039 1.768142 0.000000 5.055467 8.430290 4.162594 2.749834 3.641117 3.646632 2.195914 2.889566 1.092049 3.470348 2.714197 2.812129 3.641027 4.521837 2.777987 5.153134 5.284584 4.027483 6.297259 6.401818 6.826994 3.270668 1.760072 1.772313 0.000000 7.472622 11.079745 3.255210 4.599038 4.630686 6.108122 2.186458 2.740565 2.748542 1.095205 3.478660 4.146744 5.226083 6.616008 5.542441 7.596517 7.245757 5.566654 8.916654 8.610738 9.345448 2.426548 2.988172 2.616979 3.791332 0.000000 6.820586 10.962465 2.543433 5.154220 5.495275 7.015461 2.190710 2.761333 3.470756 1.091831 2.774325 4.224362 4.929584 6.399159 6.173585 7.215407 7.250598 6.599004 8.595842 8.621288 9.201300 3.014034 3.691128 3.817100 4.338932 1.771529 0.000000 7.156389 11.428427 3.865388 5.373609 5.778991 6.855685 2.172961 3.468520 2.733046 1.094192 2.753344 4.742787 5.579558 6.968505 6.096864 7.677260 7.865186 6.630730 9.033630 9.191715 9.696211 3.663202 2.439692 3.173537 3.705367 1.769712 1.769408 0.000000 3.431257 8.102389 3.289768 3.809180 4.978227 5.429781 2.189258 2.829385 2.771062 3.482026 1.093097 2.851339 2.856011 3.923515 4.193281 4.193482 5.163303 5.758809 5.523817 6.297438 6.429037 3.827905 3.191805 3.754526 2.523957 4.339393 3.788749 3.759834 0.000000 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7.314356 6.784293 7.643521 7.639486 6.412578 6.039158 4.174109 4.283749 0.000000 2.831184 2.866433 7.357886 6.086258 7.210750 6.655682 7.654042 7.127107 7.822015 9.121450 7.038122 5.795674 4.662408 3.425805 5.725040 2.154060 3.868578 7.445251 1.081520 3.408792 2.156640 7.908826 8.538619 8.372429 6.952484 9.700872 9.288829 9.663189 6.011720 7.711859 7.196403 4.889766 7.394090 5.018557 4.951706 8.372863 0.000000 5.620813 2.875736 7.049942 4.831553 5.186343 4.919612 7.772939 6.634732 7.808710 9.095000 7.993050 5.203284 4.658916 3.421008 4.672975 3.857396 2.150517 5.188159 3.406174 1.082285 2.155097 6.862628 8.816087 7.799240 7.130084 9.206758 9.337998 9.932981 7.243161 8.926122 8.244254 5.449780 6.648823 4.778425 2.463647 5.726860 4.302651 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2514,-2.821,-.7662;5.6015,.3101,-.0185;-2.8213,-.9957,2.0167;-1.0903,1.4922,-.0399;-1.5349,2.64,.5523;-.4476,3.1097,-1.3715;-3.6213,-.6966,-.2441;-2.7645,-.0916,.911;-3.5808,.2313,-1.471;-5.0753,-.7962,.2532;-3.1123,-2.0913,-.6395;-1.3173,.2092,.5447;-.3097,-.6504,.7326;1.1257,-.4005,.5243;-.4472,1.8015,-1.1875;1.9494,-1.3374,-.1157;1.7434,.7674,1.0011;-1.1209,3.5758,-.2806;3.3151,-1.1377,-.2904;3.1031,.9976,.8425;3.8742,.0379,.1939;-3.2277,.8616,1.1906;-4.3116,-.1092,-2.2102;-3.8284,1.2642,-1.2068;-2.6026,.2266,-1.9564;-5.4639,.1895,.5306;-5.1581,-1.4522,1.1221;-5.7149,-1.1986,-.5381;-2.0844,-2.0549,-1.0095;-3.7389,-2.4989,-1.4386;-3.1481,-2.7854,.2033;-.5852,-1.6366,1.0889;-2.4169,-.5675,2.7815;-.0181,1.0525,-1.8336;1.1423,1.505,1.5188;-1.3088,4.6232,-.0995;3.9209,-1.8785,-.7944;3.5552,1.9046,1.2224; 0.4251086 0.1593545 0.1306034 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= 988 RedAO= T EigKep= 1.13D-06 NBF= 988 NBsUse= 983 1.00D-06 EigRej= 9.84D-07 NBFU= 983 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= 1091 1091 1091 1091 1091 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02842048877 -1742.08807572203 -0.059655233263 -1742.08800991569 0.000065806347 -1742.08843570547 -0.000425789786 -1742.08847570131 -0.000039995832 -1742.08847889443 -0.000003193121 -1742.08847957343 -0.000000679002 -1742.08847960438 -0.000000030947 -1742.08847961115 -0.000000006776 -1742.08847961152 -0.000000000369 -1742.08847961114 0.000000000383 -1742.08847961138 -0.000000000245 -1742.08847961 12 1.735985723479e+03 -8.010195104770e+03 2.575769018901e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.55648 6.68787 7.09652 7.11442 7.14864 7.17903 7.18327 7.19433 7.20909 7.23444 7.23608 7.26301 7.26614 7.27507 7.28122 7.29583 7.30173 7.32507 7.35096 7.35659 7.36038 7.37027 7.37970 7.38814 7.41085 7.41428 7.43006 7.43522 7.44313 7.45706 7.47946 7.52036 7.55992 7.57137 7.59275 7.61904 7.62356 7.62814 7.66479 7.67888 7.68851 7.75110 7.75624 7.79707 7.80501 7.83493 7.84516 7.86117 7.88963 7.90636 7.93207 7.95295 7.96806 7.97452 8.00348 8.01634 8.02448 8.03150 8.05044 8.07416 8.10320 8.17041 8.17601 8.23932 8.25564 8.29074 8.32732 8.36515 8.39856 8.41441 8.44195 8.50467 8.65368 8.68546 8.74038 8.79082 8.92263 9.33958 10.02648 10.08266 10.19656 10.44561 10.50194 10.53461 10.57831 10.58160 10.68429 10.70732 10.78731 10.92726 10.98851 11.11343 11.30490 11.49841 12.29216 14.48705 14.53449 14.54946 14.85184 15.12467 24.02037 24.33659 24.41883 24.44534 24.46033 24.50278 24.54817 24.90919 24.97024 24.99936 25.14897 25.32606 25.39407 25.72610 25.79194 26.02422 26.15878 27.03505 27.22504 28.10061 28.40277 36.19373 36.22524 36.33604 50.28671 216.03405 216.10496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.436915 -0.339690 -0.815352 -0.026815 -0.768378 -0.912015 -0.567840 0.957287 -0.334304 -0.319298 -0.548180 0.139345 -0.284216 0.608047 0.336011 0.625986 -0.243220 0.491051 -0.839231 -0.910258 1.170361 0.145827 0.147841 0.151349 0.170921 0.150865 0.159812 0.158360 0.191722 0.153527 0.158717 0.173987 0.314263 0.239311 0.169794 0.197683 0.167023 0.166621 -0.00000 -0.8715 -0.5134 1.3879 1.7174 -147.1671 -147.6101 -139.4163 -2.1039 3.7915 8.9138 -2.4360 -2.8789 5.3149 -2.1039 3.7915 8.9138 -36.0634 0.1701 25.2450 8.8065 0.4817 -17.2361 -0.2523 -17.6665 22.9163 2.2641 -7973.7016 -2465.0139 -762.1404 -56.0053 27.3029 -45.8168 100.4933 -60.1542 39.5922 -1687.0503 -1422.5378 -638.6625 67.2932 22.8459 8.5769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-07T00:00:00.000 0 Single Point diniconazole_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0884796 RMSD=4.823e-09 Dipole=0.3171886,0.2972497,0.5172559 Quadrupole=-1.5158692,-4.1294647,5.6453339,-1.7233932,-2.4260892,-5.6199777 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2611874602 2.5968847201 -1.1921392032 0 -5.4755498549 -0.6112887858 -0.0813606251 0 2.8138761033 1.411712511 1.9146064581 0 1.2632205515 -1.436640438 0.2124109524 0 1.7453652425 -2.460803854 0.9768422452 0 0.7368563394 -3.2627909627 -0.8787326625 0 3.691056968 0.8262822597 -0.2599054926 0 2.8318638764 0.3536479364 0.9537393278 0 3.7298786564 -0.2722018395 -1.336760593 0 5.1239499819 1.0726398688 0.2476584062 0 3.1271337681 2.1198469316 -0.8675694481 0 1.4116978003 -0.0718587964 0.6056755212 0 0.3591708957 0.7528291747 0.6432989337 0 -1.0561530395 0.4013296884 0.4441075 0 0.668415949 -1.9435424798 -0.8901121505 0 -1.9054097552 1.1905018581 -0.3444257347 0 -1.6303556132 -0.7144203924 1.0752725738 0 1.4005066341 -3.528642599 0.2829033491 0 -3.254410212 0.8971596858 -0.5162680478 0 -2.972430942 -1.0352589152 0.923958954 0 -3.7699876382 -0.2220563607 0.1245703292 0 3.3321295921 -0.5230434644 1.3806928309 0 4.4641365807 -0.0064177063 -2.1026694132 0 4.0191820216 -1.2410141458 -0.9177165992 0 2.7667113089 -0.3892016502 -1.8379490238 0 5.5513808454 0.1596585889 0.6757272707 0 5.1504632789 1.852216093 1.0116299523 0 5.7656866536 1.3872165709 -0.5808777064 0 2.1130461221 1.9765855839 -1.2496197802 0 3.7558686406 2.4377779697 -1.7048522537 0 3.1056670185 2.9308283513 -0.1360416422 0 0.5767628908 1.7934309916 0.8556307483 0 2.4089291946 1.0799043842 2.7256531727 0 0.2224169552 -1.3204624612 -1.6486214275 0 -1.0094554093 -1.3361712964 1.7087668001 0 1.6333237723 -4.5271416419 0.6206822064 0 -3.8805338606 1.5237774787 -1.1367548793 0 -3.3910144704 -1.8989456865 1.4241328721