Gaussian 16 GINC-CIBELES2-154 PAULAPLA Optimization fenbuconazole CONF17 octanol EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512763/Gau-29275.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512763/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF17/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 fenbuconazole CONF17 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 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7346 1.3355 1.4385 1.338 1.3067 1.3097 1.3485 1.1501 1.5467 1.5531 1.5215 1.4664 1.5285 1.0928 1.0919 1.0897 1.0885 1.3929 1.389 1.5021 1.0927 1.0913 1.3905 1.3929 1.385 1.0832 1.3891 1.0827 1.3873 1.0831 1.3841 1.0839 1.3889 1.0823 1.3852 1.0823 1.0787 1.0823 1.3837 1.0818 1.3867 1.0818 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.1317 109.7921 128.9918 102.6635 102.6255 107.206 113.06 109.2926 110.0258 106.0959 110.8631 115.9303 108.3381 107.88 110.0376 108.3347 105.835 113.2881 109.0414 107.6807 109.9228 109.078 107.6561 118.8689 122.3276 118.7669 113.6757 106.9529 109.8952 109.8614 109.9293 106.2227 121.188 120.4688 118.3029 120.682 120.6034 118.7146 120.6055 120.7577 118.6366 121.2824 119.8932 118.8228 121.3009 119.9527 118.7448 120.2277 119.59 120.1823 120.2913 119.4434 120.2652 110.0042 123.2045 126.787 119.4246 120.2506 120.3247 119.0429 120.206 120.7511 119.0464 120.2869 120.6668 114.9145 121.7895 123.2943 119.569 119.4208 121.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 4 4 -1 -2 176.4189 estimate D2E/DX2|estimate D2E/DX2 176.893 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.0977 0.1519 -91.501 145.7468 29.2091 84.8007 -37.9514 -154.4891 -0.1743 -179.4648 -176.8104 3.8992 -0.085 179.4443 0.1122 179.3709 -0.0152 -179.5365 -172.0701 63.6983 -50.4428 -50.6408 -174.8723 70.9866 73.3537 -50.8778 -165.0189 176.8722 -60.8649 56.9562 53.5532 175.8161 -66.3628 -66.4265 55.8364 173.6575 -50.7064 131.524 69.1184 -108.6512 -173.8356 8.3947 -60.06 178.5084 63.6157 63.2877 -58.1439 -173.0366 178.5552 57.1236 -57.7692 -178.3841 1.5976 -0.534 179.4476 178.0961 -2.046 0.3243 -179.8178 107.79 -69.8607 -132.4143 49.935 -15.8671 166.4822 -176.4751 3.0585 1.2252 -179.2413 176.4968 -3.038 -1.2205 179.2446 0.3755 -179.7276 -179.6065 0.2904 0.0447 179.9734 -179.8162 0.1126 -0.2173 179.6823 -179.7558 0.1439 0.2077 -179.8416 179.748 -0.3013 0.0012 179.9739 -179.8951 0.0775 -0.2097 179.8176 179.8621 -0.1105 179.7337 -0.8395 -0.1654 179.2614 -179.7281 0.8442 0.3214 -179.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2124.2113184722 41 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= 638 RedAO= T EigKep= 1.27D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.89D-07 NBFU= 635 Berny optimization. local minimum Step number 22 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00451 0.00554 0.00708 0.00816 0.01124 0.01556 0.01643 0.01787 0.02019 0.02149 0.02232 0.02239 0.02247 0.02250 0.02257 0.02261 0.02263 0.02268 0.02274 0.02275 0.02280 0.02285 0.02291 0.02309 0.02625 0.02641 0.03356 0.03696 0.04268 0.04603 0.04845 0.05096 0.05408 0.05569 0.06865 0.07023 0.07258 0.07987 0.08071 0.08980 0.09550 0.09845 0.12814 0.12966 0.13246 0.15751 0.15961 0.15986 0.15996 0.15999 0.16000 0.16000 0.16001 0.16004 0.16017 0.16150 0.17976 0.19426 0.20429 0.21992 0.22002 0.22013 0.23019 0.23245 0.23340 0.23528 0.23915 0.24880 0.25024 0.25050 0.25714 0.27044 0.28786 0.29118 0.29900 0.30533 0.32083 0.32783 0.34511 0.34518 0.34649 0.34741 0.34932 0.35173 0.35521 0.35606 0.35683 0.35717 0.35718 0.35733 0.35771 0.35785 0.35895 0.36118 0.36189 0.36909 0.38601 0.41654 0.43126 0.43179 0.43289 0.43468 0.47110 0.47269 0.47458 0.47697 0.47785 0.48009 0.48241 0.48965 0.49897 0.51333 0.55834 0.60306 0.64787 1.34686 -1.59867340e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34462 2.57309 2.74595 2.54701 2.49473 2.50212 2.57463 2.17864 2.95517 2.96336 2.89927 2.78004 2.90965 2.06645 2.06463 2.06027 2.05653 2.64498 2.63711 2.85528 2.06853 2.06336 2.64092 2.64493 2.62979 2.04837 2.63720 2.04754 2.63449 2.04871 2.62959 2.05084 2.63752 2.04941 2.63110 2.04933 2.03830 2.04934 2.62504 2.04654 2.63019 2.04656 2.03988 2.11807 1.91014 2.25368 1.79375 1.79724 1.86066 1.97082 1.90227 1.92657 1.85876 1.93976 2.02991 1.88406 1.86979 1.91856 1.89074 1.86354 1.98712 1.89227 1.87451 1.91409 1.89456 1.89938 2.07660 2.13170 2.07458 1.99461 1.86375 1.91183 1.91169 1.91294 1.86412 2.11190 2.10401 2.06646 2.10486 2.09831 2.08001 2.10458 2.10019 2.07841 2.11682 2.08853 2.07768 2.11687 2.08960 2.07665 2.09858 2.08721 2.09738 2.09879 2.08548 2.09891 1.92285 2.14346 2.21687 2.08496 2.09835 2.09988 2.07266 2.10577 2.10473 2.07275 2.10714 2.10328 2.00079 2.12694 2.15543 2.08230 2.08022 2.12065 3.10026 3.08904 3.09467 0.00304 -1.58973 2.55797 0.50826 1.49112 -0.64437 -2.69407 -0.00361 3.13873 -3.09020 0.05214 -0.00157 3.13314 0.00246 -3.13992 -0.00050 -3.13509 -2.97203 1.14628 -0.85496 -0.85350 -3.01837 1.26357 1.31123 -0.85364 -2.85489 3.11774 -1.04202 1.03106 0.97129 3.09472 -1.11538 -1.13623 0.98720 3.06028 -0.88899 2.27958 1.19180 -1.92281 -3.03298 0.13559 -1.07189 3.09461 1.08208 1.07512 -1.04157 -3.05410 3.10538 0.98870 -1.02383 -3.12141 0.01446 -0.00590 3.12997 3.11896 -0.02491 0.00431 -3.13956 1.86605 -1.23179 -2.32714 0.85821 -0.28732 2.89802 -3.08356 0.03871 0.01520 3.13747 3.08353 -0.04508 -0.01543 3.13914 0.00298 -3.14109 -3.13295 0.00617 0.00020 3.14159 -3.13914 0.00225 -0.00199 3.13190 -3.12437 0.00951 0.00244 -3.13493 3.13114 -0.00622 0.00161 3.14110 -3.13750 0.00200 -0.00319 3.14050 3.13861 -0.00089 3.13526 -0.01163 0.00138 3.13766 -3.13548 0.01141 0.00189 -3.13440 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.34463 2.57310 2.74594 2.54701 2.49473 2.50212 2.57463 2.17864 2.95518 2.96337 2.89927 2.78004 2.90964 2.06645 2.06463 2.06027 2.05654 2.64498 2.63711 2.85528 2.06853 2.06336 2.64092 2.64493 2.62979 2.04838 2.63719 2.04754 2.63449 2.04870 2.62959 2.05083 2.63752 2.04941 2.63110 2.04933 2.03830 2.04934 2.62504 2.04654 2.63019 2.04656 2.03988 2.11807 1.91014 2.25367 1.79375 1.79724 1.86066 1.97083 1.90228 1.92657 1.85875 1.93975 2.02990 1.88407 1.86979 1.91857 1.89074 1.86354 1.98713 1.89226 1.87452 1.91408 1.89456 1.89938 2.07660 2.13169 2.07458 1.99461 1.86376 1.91183 1.91168 1.91293 1.86412 2.11190 2.10401 2.06647 2.10486 2.09831 2.08000 2.10458 2.10019 2.07841 2.11682 2.08853 2.07768 2.11687 2.08960 2.07664 2.09858 2.08721 2.09739 2.09879 2.08548 2.09891 1.92285 2.14346 2.21687 2.08495 2.09835 2.09988 2.07266 2.10577 2.10473 2.07275 2.10714 2.10329 2.00080 2.12694 2.15543 2.08230 2.08022 2.12065 3.10027 3.08902 3.09475 0.00313 -1.58959 2.55813 0.50842 1.49125 -0.64421 -2.69392 -0.00359 3.13868 -3.09018 0.05210 -0.00173 3.13315 0.00235 -3.13997 -0.00033 -3.13509 -2.97203 1.14627 -0.85496 -0.85350 -3.01838 1.26357 1.31124 -0.85365 -2.85488 3.11778 -1.04199 1.03108 0.97133 3.09474 -1.11537 -1.13618 0.98723 3.06031 -0.88898 2.27959 1.19181 -1.92281 -3.03299 0.13558 -1.07192 3.09457 1.08204 1.07509 -1.04160 -3.05413 3.10536 0.98867 -1.02387 -3.12140 0.01447 -0.00589 3.12998 3.11895 -0.02493 0.00431 -3.13957 1.86605 -1.23180 -2.32712 0.85822 -0.28732 2.89802 -3.08357 0.03870 0.01520 3.13746 3.08354 -0.04506 -0.01542 3.13915 0.00298 -3.14108 -3.13295 0.00617 0.00020 3.14159 -3.13913 0.00225 -0.00199 3.13190 -3.12437 0.00951 0.00244 -3.13492 3.13114 -0.00622 0.00160 3.14110 -3.13751 0.00199 -0.00318 3.14051 3.13862 -0.00088 3.13526 -0.01163 0.00137 3.13767 -3.13547 0.01141 0.00189 -3.13441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000413 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.948043e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7699 1.3616 1.4531 1.3478 1.3202 1.3241 1.3624 1.1529 1.5638 1.5681 1.5342 1.4711 1.5397 1.0935 1.0926 1.0902 1.0883 1.3997 1.3955 1.5109 1.0946 1.0919 1.3975 1.3996 1.3916 1.084 1.3955 1.0835 1.3941 1.0841 1.3915 1.0853 1.3957 1.0845 1.3923 1.0845 1.0786 1.0845 1.3891 1.083 1.3918 1.083 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.3564 109.4428 129.1266 102.7745 102.9744 106.6083 112.9198 108.9919 110.3843 106.499 111.1401 116.305 107.9488 107.1313 109.9254 108.3314 106.7731 113.8537 108.4189 107.4015 109.6693 108.5504 108.8263 118.9802 122.1373 118.8648 114.2825 106.7849 109.5397 109.5316 109.6034 106.8064 121.0031 120.5511 118.3997 120.5995 120.2242 119.1755 120.5837 120.3318 119.0843 121.2849 119.6639 119.0421 121.2877 119.7252 118.983 120.24 119.5886 120.1713 120.2518 119.4894 120.2587 110.1712 122.8113 127.0175 119.4592 120.2267 120.314 118.7546 120.6519 120.592 118.7599 120.7303 120.5094 114.6368 121.8649 123.4969 119.3073 119.1879 121.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 4 -1 177.6319 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 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-0.1825 179.9375 179.829 -0.0509 179.6374 -0.6666 0.0788 179.7748 -179.6497 0.6539 0.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520192540 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 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.429011 0.000000 9.356725 1.335502 0.000000 9.129404 2.169026 2.238418 0.000000 4.910693 3.618099 4.714553 4.481346 0.000000 6.692029 2.499590 3.309281 4.374124 2.614310 0.000000 6.726519 3.805269 4.594612 5.821448 3.465984 1.546655 0.000000 7.952166 1.438496 2.416464 3.571398 3.348633 1.553102 2.495074 0.000000 7.081229 2.920595 3.140233 4.496724 3.480771 1.521534 2.559443 2.519056 0.000000 6.016209 5.082964 5.760662 6.963769 3.989520 2.606896 1.528488 3.909351 3.051288 0.000000 4.515715 5.561549 6.370512 7.156198 3.402738 3.130824 2.537040 4.574790 3.602677 1.502117 0.000000 5.575902 2.938473 3.978999 4.280472 1.150084 1.466427 2.457895 2.413586 2.460632 3.162694 2.972571 0.000000 8.220186 3.599640 3.429642 5.268060 4.828625 2.510344 3.025506 3.127118 1.392928 3.422802 4.367177 3.750677 0.000000 6.677710 3.469537 3.558429 4.417400 3.477789 2.550418 3.722205 3.524305 1.388980 3.928395 4.025980 2.799638 2.394097 0.000000 3.986644 5.884327 6.546311 7.198383 3.558901 3.632910 3.526268 5.170787 3.627377 2.520507 1.390468 3.295966 4.473082 3.568297 0.000000 3.984465 6.133398 7.132921 7.652796 3.472701 3.877378 3.195060 5.111584 4.702300 2.513649 1.392906 3.381014 5.568366 5.122252 2.389598 0.000000 8.897789 4.568852 4.066178 5.883171 5.859742 3.794728 4.350074 4.383105 2.413959 4.483714 5.312326 4.872480 1.384971 2.768234 5.130137 6.615369 0.000000 7.499807 4.466726 4.173385 5.133156 4.810395 3.823956 4.864262 4.676177 2.413224 4.885178 5.040333 4.187339 2.766690 1.389135 4.368173 6.249325 2.395452 0.000000 8.289498 1.338004 2.187222 1.309746 3.452604 3.350418 4.716065 2.506317 3.843051 5.926160 6.117840 3.197491 4.748307 4.019650 6.332465 6.511230 5.628016 5.027771 0.000000 8.577201 4.943105 4.405639 5.827552 5.858090 4.315682 5.123912 5.032837 2.794986 5.123280 5.608407 5.053778 2.405004 2.406159 5.089480 6.918843 1.388911 1.385194 5.753626 0.000000 2.700464 6.678856 7.410530 7.702685 3.766812 4.647950 4.693979 6.116136 4.711632 3.800343 2.420980 3.919917 5.702768 4.365248 1.387266 2.771656 6.289119 5.111519 6.882903 6.033402 0.000000 2.700889 6.899708 7.936428 8.131763 3.684375 4.841246 4.445858 6.063783 5.586997 3.793351 2.420582 3.991150 6.602397 5.715676 2.771695 1.384115 7.558206 6.801957 7.048119 7.651505 2.411306 0.000000 9.700587 2.063049 1.306701 1.348496 5.081401 4.276801 5.687177 3.445814 4.074611 6.809517 7.227635 4.597455 4.526002 4.107332 7.258609 7.924875 4.973136 4.592285 2.075085 5.007565 7.948181 8.564998 0.000000 1.734623 7.132569 8.046362 8.139856 3.809924 5.152952 5.053018 6.496804 5.573848 4.281937 2.781110 4.213499 6.643414 5.374876 2.388093 2.387943 7.401803 6.292376 7.207230 7.251126 1.383724 1.386652 8.559721 0.000000 6.644551 4.082347 5.079148 6.042923 3.397170 2.156330 1.092757 2.726751 3.480056 2.162170 2.820866 2.611568 4.060160 4.552650 4.003055 2.973303 5.410044 5.792716 4.819107 6.156012 4.984333 4.192237 6.099629 5.044561 0.000000 7.785002 3.961503 4.549474 6.099100 4.441214 2.149757 1.091920 2.607499 2.869101 2.139763 3.456026 3.372574 2.838283 4.204897 4.415058 4.156475 4.149234 5.184265 5.066750 5.167772 5.667294 5.463818 5.767573 6.091629 1.742865 0.000000 7.932900 2.068739 3.238422 3.940961 3.332338 2.180164 2.726213 1.089747 3.463380 4.207947 4.765541 2.616698 4.130591 4.417931 5.540662 5.007736 5.432126 5.655615 2.720517 6.087631 6.383733 5.920945 4.095536 6.535278 2.502781 2.920486 0.000000 8.798798 2.050628 2.522316 4.180612 4.374922 2.168397 2.680172 1.088454 2.797678 4.088459 5.050952 3.359379 2.888142 3.995036 5.715185 5.691223 4.115704 4.956851 3.304645 5.012792 6.802947 6.780423 3.745410 7.259502 3.039040 2.327471 1.758352 0.000000 6.494720 5.903496 6.595017 7.876124 4.868900 3.507358 2.122325 4.611758 4.042983 1.092698 2.136735 4.094028 4.202925 4.996809 3.293316 2.750242 5.236778 5.897754 6.788979 6.005282 4.481022 4.092269 7.705849 4.785605 2.439037 2.406096 4.767997 4.646634 0.000000 6.484160 5.256734 5.697229 7.092091 4.553492 2.890642 2.159268 4.219779 2.763663 1.091286 2.136531 3.652064 2.830117 3.572995 2.617123 3.398150 3.665807 4.269850 6.196913 4.313316 4.000462 4.552328 6.763298 4.776853 3.061146 2.454661 4.751476 4.261612 1.746758 0.000000 8.748088 3.805721 3.707713 5.706800 5.271089 2.708888 2.790141 3.054607 2.156367 3.357395 4.578029 4.130820 1.083225 3.383619 4.971679 5.682527 2.129106 3.849698 5.077472 3.377409 6.278466 6.857724 4.944686 7.097593 3.763147 2.227105 3.943368 2.496386 3.909817 2.875779 0.000000 5.941046 3.589781 3.925663 4.225848 2.773155 2.779407 4.028924 3.756729 2.153970 4.234659 3.976487 2.432540 3.384727 1.082677 3.412851 4.871924 3.850664 2.131540 3.792787 3.376617 3.904301 5.237743 4.245673 4.797618 4.668483 4.715983 4.473260 4.465374 5.326989 4.097009 4.293835 0.000000 4.832592 5.816643 6.266825 7.105228 4.064277 3.667868 3.720359 5.206377 3.216044 2.730769 2.146519 3.621056 3.880168 3.024705 1.083068 3.376415 4.304599 3.556893 6.373568 4.166846 2.132198 3.854699 6.991596 3.364824 4.438245 4.443102 5.770191 5.636907 3.577617 2.380518 4.504354 3.109287 0.000000 4.830099 6.260666 7.324446 7.910404 3.928871 4.091895 3.139170 5.100627 5.136488 2.719750 2.150069 3.759237 5.895559 5.774306 3.377236 1.083945 7.055450 6.959329 6.688547 7.530945 3.855523 2.129256 8.185626 3.365453 2.613512 3.971259 4.819301 5.593275 2.630865 3.752905 5.818554 5.596836 4.280621 0.000000 9.840309 5.333635 4.709794 6.682484 6.866785 4.647744 4.999898 5.095837 3.390208 5.102481 6.085368 5.837554 2.137728 3.850505 5.980975 7.396645 1.082307 3.379234 6.470204 2.147548 7.191509 8.413802 5.652761 8.309216 6.056734 4.595865 6.123367 4.627882 5.698479 4.221719 2.439857 4.932968 5.133686 7.763962 0.000000 7.473825 5.174942 4.873097 5.465872 5.208316 4.688560 5.783124 5.539851 3.388082 5.721925 5.655558 4.792446 3.848942 2.139899 4.778324 6.802544 3.380366 1.082302 5.514922 2.145074 5.265148 7.167030 5.043026 6.471669 6.657159 6.193782 6.472673 5.918770 6.753102 5.135977 4.931985 2.440045 3.981092 7.605584 4.279640 0.000000 7.757462 2.129486 3.214184 2.138042 2.972356 3.540009 4.766069 2.842858 4.331576 5.949998 5.959735 3.012291 5.386633 4.500443 6.247330 6.127735 6.376227 5.647664 1.078720 6.493883 6.654719 6.540737 3.133059 6.778974 4.653251 5.267289 2.687732 3.790664 6.769683 6.387551 5.678665 4.074317 6.466841 6.258660 7.262514 6.088231 0.000000 9.317527 5.899387 5.226830 6.595426 6.863803 5.397915 6.170466 6.073222 3.877293 6.081920 6.541371 6.105988 3.386440 3.388485 5.917691 7.875595 2.148272 2.145707 6.664662 1.082309 6.788326 8.561992 5.707430 8.067670 7.216098 6.168520 7.139235 6.002571 6.919382 5.199413 4.268277 4.268270 4.925720 8.522943 2.478293 2.477136 7.446284 0.000000 2.852229 7.178040 7.789349 7.990100 4.383871 5.323335 5.550430 6.781449 5.137481 4.664805 3.398416 4.592066 6.103833 4.518659 2.145881 3.853420 6.484139 5.023822 7.316029 6.005516 1.081779 3.393416 8.216674 2.148413 5.937746 6.485415 7.145417 7.474580 5.394776 4.677613 6.807356 4.013422 2.453711 4.937290 7.394026 4.964066 7.150527 6.632601 0.000000 2.850222 7.543305 8.664743 8.716308 4.259692 5.623941 5.176702 6.700188 6.515875 4.656284 3.398955 4.702371 7.548437 6.682562 3.853453 2.143897 8.563511 7.815619 7.593482 8.687968 3.392386 1.081780 9.256422 2.150172 4.727851 6.169434 6.400558 7.440966 4.815493 5.503711 7.740130 6.149095 4.936453 2.451027 9.414554 8.168187 6.963767 9.614917 4.288768 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1.539719 3.938495 3.069849 0.000000 4.558050 5.658565 6.479822 7.295567 3.472143 3.187518 2.562641 4.644085 3.640807 1.510948 0.000000 5.719657 2.966595 4.018413 4.333374 1.152886 1.471132 2.471255 2.435908 2.479132 3.206187 3.054412 0.000000 8.291629 3.667210 3.514306 5.383688 4.857131 2.528593 3.051428 3.152444 1.399663 3.428789 4.387652 3.774374 0.000000 6.760795 3.554796 3.640871 4.566872 3.504855 2.564975 3.743426 3.566923 1.395497 3.945512 4.057895 2.818864 2.406717 0.000000 4.026214 5.980405 6.646666 7.349710 3.628904 3.676923 3.547594 5.233380 3.652077 2.532052 1.397514 3.368915 4.480301 3.586034 0.000000 4.024670 6.255873 7.267856 7.811434 3.571046 3.956212 3.232932 5.211968 4.760543 2.528214 1.399638 3.488420 5.608382 5.173565 2.402638 0.000000 8.948940 4.654144 4.165885 6.031506 5.894509 3.818533 4.378948 4.419932 2.424599 4.485368 5.321060 4.901427 1.391626 2.781832 5.122542 6.642184 0.000000 7.554972 4.567366 4.273316 5.315176 4.843832 3.845540 4.889785 4.726783 2.424190 4.895158 5.056008 4.212792 2.781337 1.395544 4.364829 6.282956 2.407902 0.000000 8.524521 1.347820 2.211877 1.324065 3.516874 3.397348 4.758377 2.529799 3.935405 6.001723 6.241299 3.243762 4.839560 4.148188 6.467152 6.657047 5.744979 5.177025 0.000000 8.619668 5.043284 4.512667 6.006113 5.894860 4.340688 5.152415 5.080642 2.807020 5.126736 5.615044 5.083368 2.416824 2.417416 5.076508 6.942928 1.395716 1.392317 5.896280 0.000000 2.732963 6.803987 7.534597 7.889393 3.869038 4.710158 4.726963 6.206666 4.753254 3.819150 2.433117 4.015544 5.724987 4.399631 1.394110 2.787507 6.293060 5.119497 7.054324 6.029781 0.000000 2.733577 7.048081 8.091499 8.324208 3.813549 4.931582 4.491114 6.186563 5.656124 3.814525 2.432746 4.115971 6.651593 5.778096 2.787341 1.391520 7.591526 6.842506 7.229234 7.680635 2.426417 0.000000 9.919001 2.095650 1.320154 1.362434 5.143987 4.341532 5.765771 3.492200 4.177007 6.908741 7.361201 4.649299 4.642019 4.234808 7.392328 8.079586 5.117448 4.750558 2.102238 5.171910 8.108832 8.744529 0.000000 1.769898 7.278268 8.192737 8.343476 3.937971 5.231130 5.090206 6.609961 5.631083 4.297944 2.788175 4.329077 6.679552 5.426679 2.395075 2.395257 7.420299 6.318957 7.397575 7.264429 1.389111 1.391838 8.739219 0.000000 6.698479 4.111755 5.145049 6.082163 3.372575 2.166852 1.093519 2.751455 3.498335 2.171204 2.833150 2.603328 4.090693 4.562859 4.009208 3.000972 5.442499 5.809275 4.839234 6.181832 4.999907 4.224135 6.164335 5.065134 0.000000 7.854835 3.977941 4.606497 6.141808 4.439422 2.155394 1.092554 2.595358 2.891456 2.150017 3.478633 3.376631 2.870501 4.229732 4.437344 4.187620 4.188917 5.218271 5.084288 5.207374 5.699968 5.503585 5.832724 6.125789 1.754713 0.000000 8.101490 2.073942 3.272591 3.964424 3.373863 2.190578 2.724293 1.090247 3.488608 4.226762 4.832102 2.642711 4.149443 4.461374 5.604384 5.111510 5.463423 5.706577 2.728786 6.132893 6.480811 6.053489 4.133501 6.658777 2.512618 2.882913 0.000000 8.929103 2.059534 2.550756 4.210614 4.403699 2.174687 2.701295 1.088271 2.797131 4.104484 5.101307 3.375521 2.883449 4.006771 5.751115 5.777641 4.120348 4.973755 3.322867 5.026278 6.865059 6.885440 3.783371 7.347788 3.090170 2.325138 1.771646 0.000000 6.540750 5.951071 6.667562 7.958867 4.902597 3.534835 2.131278 4.632879 4.060556 1.094618 2.141739 4.137431 4.205731 5.014750 3.307316 2.755130 5.234534 5.907743 6.850942 6.006424 4.499660 4.104734 7.796303 4.796716 2.456310 2.411710 4.776913 4.658768 0.000000 6.527956 5.299808 5.758898 7.181421 4.576554 2.901505 2.165070 4.228503 2.761763 1.091883 2.140606 3.680313 2.813750 3.573394 2.621966 3.408631 3.646906 4.263524 6.264177 4.298613 4.011757 4.568113 6.852050 4.786110 3.067696 2.465818 4.751430 4.249472 1.755435 0.000000 8.818395 3.845693 3.771863 5.786859 5.290120 2.719112 2.813290 3.058723 2.159039 3.362413 4.597531 4.146432 1.083953 3.393962 4.980441 5.720366 2.140627 3.865176 5.133754 3.392915 6.301102 6.904407 5.032507 7.131682 3.798480 2.259193 3.939491 2.477454 3.911349 2.862047 0.000000 6.045073 3.661142 3.989068 4.365574 2.794249 2.782851 4.039685 3.792006 2.156058 4.252992 4.015980 2.441154 3.394932 1.083511 3.445859 4.931167 3.865232 2.142797 3.915751 3.391826 3.959882 5.313848 4.353372 4.870004 4.662650 4.727952 4.513818 4.473559 5.347163 4.101938 4.299559 0.000000 4.874386 5.872773 6.326593 7.221671 4.094769 3.674073 3.722244 5.227337 3.202913 2.735542 2.151289 3.650821 3.856645 3.004018 1.084128 3.388463 4.269663 3.520924 6.470382 4.125587 2.141564 3.871406 7.088974 3.375012 4.427686 4.450223 5.791776 5.629485 3.592351 2.381763 4.487171 3.104506 0.000000 4.873028 6.369782 7.451832 8.046308 4.008774 4.164339 3.172563 5.193792 5.190767 2.729912 2.154784 3.851451 5.934900 5.821920 3.389584 1.085255 7.083745 6.993137 6.811348 7.557041 3.872725 2.139532 8.326178 3.376297 2.646813 3.997056 4.915812 5.681783 2.630793 3.761016 5.856305 5.648042 4.290673 0.000000 9.883173 5.414083 4.806086 6.824657 6.902965 4.673743 5.031563 5.129781 3.403031 5.102895 6.090207 5.868488 2.145499 3.866298 5.970116 7.417930 1.084499 3.393419 6.579993 2.155375 7.189677 8.440108 5.793038 8.320150 6.096221 4.640487 6.150670 4.631974 5.693209 4.203503 2.455539 4.949722 5.100708 7.787751 0.000000 7.523615 5.279514 4.971119 5.663041 5.244159 4.711303 5.808662 5.595063 3.401308 5.733628 5.670910 4.818992 3.865752 2.147925 4.774846 6.834479 3.394500 1.084458 5.676045 2.153206 5.270456 7.205131 5.205740 6.496334 6.670629 6.227947 6.530929 5.940133 6.765151 5.133644 4.949610 2.456076 3.949495 7.637830 4.295386 0.000000 8.009861 2.134382 3.238690 2.153196 3.045711 3.576312 4.789853 2.858273 4.411861 6.013479 6.078524 3.058315 5.462079 4.619622 6.382739 6.272442 6.476741 5.785564 1.078622 6.621836 6.834431 6.729413 3.160160 6.981535 4.650761 5.262645 2.689399 3.803997 6.818464 6.443509 5.719003 4.196779 6.562747 6.376153 7.355660 6.242415 0.000000 9.345921 6.003514 5.335791 6.785502 6.903059 5.425090 6.200358 6.123771 3.891484 6.083698 6.542446 6.137675 3.399912 3.401620 5.898349 7.892211 2.155933 2.153795 6.814828 1.084464 6.774444 8.581336 5.879701 8.070076 7.243477 6.211213 7.187749 6.018468 6.917911 5.185009 4.286705 4.286745 4.883553 8.542661 2.486714 2.486152 7.582674 0.000000 2.872379 7.298891 7.906317 8.179704 4.473688 5.378320 5.583035 6.865637 5.174562 4.688089 3.414532 4.674714 6.124472 4.548004 2.157739 3.870483 6.486545 5.026746 7.487902 5.998296 1.082981 3.406735 8.374785 2.152603 5.950820 6.520105 7.236287 7.528571 5.419913 4.695568 6.829304 4.064907 2.472597 4.955689 7.391310 4.963101 7.331650 6.614597 0.000000 2.870805 7.701464 8.830634 8.913634 4.391159 5.721833 5.229191 6.836533 6.592098 4.682967 3.415067 4.829719 7.606486 6.750207 3.870324 2.156236 8.605022 7.861754 7.781052 8.723857 3.405753 1.082992 9.443243 2.154202 4.770875 6.216471 6.551199 7.564510 4.834017 5.524433 7.796722 6.228330 4.954377 2.470864 9.449301 8.210633 7.160756 9.640299 4.298372 0.000000 10.750621 3.136793 2.100632 2.155175 6.117609 5.270955 6.686476 4.479052 4.886747 7.764088 8.242802 5.629518 5.178455 4.813363 8.177543 9.037131 5.399333 5.048763 3.144047 5.341365 8.888739 9.691576 1.079457 9.603919 7.158834 6.688718 5.169368 4.635066 8.660844 7.599766 5.610063 5.004560 7.773700 9.324428 5.970715 5.396337 4.173377 5.878494 9.065293 10.424417 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700117 0.1392506 0.1275682 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2088.8275769694 41 41 41 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 -0.0498587493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6450089346 41 41 41 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 -0.0514837214 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.6862792619 41 41 41 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 -0.0510604394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2093.6222042703 41 41 41 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 -0.0502960427 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2106.4074079731 41 41 41 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 -0.0515580105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2097.6509401127 41 41 41 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 -0.0507290264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2098.5209629610 41 41 41 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 -0.0507865140 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2099.7110954478 41 41 41 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 -0.0508807099 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2098.6624111362 41 41 41 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 -0.0507996501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.1160161965 41 41 41 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 -0.0509022294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.0736228218 41 41 41 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 -0.0508985658 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.4586562793 41 41 41 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 -0.0509411556 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.9254693374 41 41 41 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 -0.0509763164 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.5132047982 41 41 41 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 -0.0510588198 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.0487030346 41 41 41 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 -0.0509935454 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3423093663 41 41 41 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 -0.0510246686 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.2659878928 41 41 41 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 -0.0510277891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3073329209 41 41 41 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 -0.0510218817 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3823395879 41 41 41 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 -0.0510324343 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3150392286 41 41 41 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 -0.0510297670 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3511299376 41 41 41 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 -0.0510284638 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.55D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.24074560897 -1413.46117529296 -0.220429683994 -1413.71694434233 -0.255769049367 -1413.43642925959 0.280515082740 -1413.75544849176 -0.319019232174 -1413.78126284471 -0.025814352950 -1413.78156342738 -0.000300582666 -1413.78157219858 -0.000008771200 -1413.78157347579 -0.000001277209 -1413.78157368169 -0.000000205909 -1413.78157368776 -0.000000006068 -1413.78157368903 -0.000000001265 -1413.78157368918 -0.000000000153 -1413.78157368918 -0.000000000004 -1413.78157368919 -0.000000000004 -1413.78157369 15 1.409138038042e+03 -7.557156032678e+03 2.610081496907e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. -6.83944820e-01 1.92323868e+00 2.65026763e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010179263 -0.001871818 -0.010985419 0.003701107 -0.011566558 0.002304001 -0.004893843 0.011040661 0.014542809 -0.003555372 0.004555867 -0.014349819 0.002590261 -0.002130041 -0.005682618 0.001352708 -0.000802609 -0.001861782 -0.002826378 -0.004696914 0.004570380 -0.002986161 -0.007492475 0.005753828 0.000376546 0.000576334 0.000751460 0.001305540 0.000886507 0.004599090 0.000174234 0.000009432 0.003013454 -0.001081421 0.000562226 0.001090188 -0.001973522 -0.002379520 0.005009899 0.002346359 -0.001022427 -0.004764450 0.000253158 0.005002132 0.001950534 -0.001623285 -0.004362186 0.002023128 -0.001546085 0.001870602 0.003963510 0.002176809 0.002737486 -0.003428674 0.005871324 -0.014080705 -0.006204048 0.000468317 0.005095716 0.001209211 0.002016711 0.004905364 -0.001016605 0.000627526 -0.005343233 -0.000837131 -0.008465479 0.015320810 -0.004711609 -0.004852830 0.000845032 0.005023321 0.000577899 -0.000678077 -0.001150385 -0.000889651 0.000792492 -0.000019770 0.000381772 -0.000556663 -0.001119091 0.000428317 0.001267081 0.000383214 0.000538198 -0.001301860 0.000800339 -0.000196873 0.000917063 -0.000575337 -0.000284559 -0.000699579 -0.000307625 -0.000082603 -0.001033243 -0.000267929 -0.000908924 0.000640870 0.000213328 -0.000945973 -0.000449703 0.000500620 -0.000645429 0.000620009 0.001328416 0.000690377 0.000950786 -0.001061599 0.000530390 -0.000025623 0.000823695 0.000103657 0.001569696 0.000283651 0.000718248 0.000437561 -0.000905121 0.000551309 -0.000691192 -0.000893280 -0.000201639 0.000580700 0.000004217 0.015320810 0.004170876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.78480624129 -1413.78486319440 -0.000056953116 -1413.78486340981 -0.000000215408 -1413.78486366837 -0.000000258564 -1413.78486369871 -0.000000030337 -1413.78486370556 -0.000000006845 -1413.78486370649 -0.000000000931 -1413.78486370639 0.000000000098 -1413.78486370658 -0.000000000196 -1413.78486370645 0.000000000136 -1413.78486370648 -0.000000000033 -1413.78486371 11 1.408482963301e+03 -7.510858449979e+03 2.587294330050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT131609.799S Wed Jul 14 01:34:08 2021 -7.08589970e-01 1.88525480e+00 2.73700937e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7848637 2.07E-9 4.38E-6 -13.6962863,15.8144343,-2.1181481,12.2509021,-6.5263978,-3.4116209 C01 [X(C19H17Cl1N4)] -0.8219577 -0.470615 3.263497 -0.000001367 0.000004669 -0.000007237 -0.000003083 -0.000005730 0.000007377 0.000005256 0.000000849 0.000004652 0.000002626 -0.000004572 0.000003262 -0.000001213 -0.000002065 0.000002480 0.000002410 -0.000000517 0.000003234 0.000005419 0.000000938 0.000002084 -0.000001265 -0.000000523 0.000002086 -0.000000712 0.000000515 0.000001420 0.000001997 0.000003174 -0.000000788 0.000004937 0.000003579 -0.000002820 -0.000001014 -0.000000403 0.000000214 0.000001247 -0.000001085 -0.000001127 -0.000004408 -0.000000146 -0.000002102 0.000000653 0.000005016 -0.000006119 0.000004589 0.000003784 -0.000000040 -0.000000214 0.000002307 -0.000001684 -0.000004741 -0.000001137 -0.000004403 -0.000008639 -0.000009752 0.000005655 -0.000003372 0.000000902 -0.000002055 -0.000001105 0.000004649 -0.000006164 0.000003524 0.000004162 -0.000003252 -0.000015676 -0.000014830 0.000008079 0.000000493 0.000003740 -0.000004992 0.000004367 0.000000205 0.000003838 0.000005235 -0.000000188 0.000003191 0.000003296 -0.000004702 0.000005842 0.000001860 -0.000003821 0.000006226 0.000007714 0.000004578 0.000000052 0.000004332 0.000003624 -0.000001282 0.000003169 0.000000985 0.000002061 -0.000003727 -0.000001228 -0.000002139 0.000000651 0.000003930 -0.000004973 0.000006251 0.000003521 0.000000143 0.000000662 0.000001015 -0.000001043 -0.000006415 -0.000000273 -0.000005214 -0.000003514 -0.000006622 0.000005577 -0.000004443 0.000001123 -0.000005034 -0.000002459 0.000004524 -0.000007822 0.000003373 0.000004001 -0.000002178 -0.000006691 -0.000008197 0.000004996 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-154 PAULAPLA Optimization fenbuconazole CONF17 octanol EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF17 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 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/fenbuconazole/octanol/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7699 1.3616 1.4531 1.3478 1.3202 1.3241 1.3624 1.1529 1.5638 1.5681 1.5342 1.4711 1.5397 1.0935 1.0926 1.0902 1.0883 1.3997 1.3955 1.5109 1.0946 1.0919 1.3975 1.3996 1.3916 1.084 1.3955 1.0835 1.3941 1.0841 1.3915 1.0853 1.3957 1.0845 1.3923 1.0845 1.0786 1.0845 1.3891 1.083 1.3918 1.083 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.3564 109.4428 129.1266 102.7745 102.9744 106.6083 112.9198 108.9919 110.3843 106.499 111.1401 116.305 107.9488 107.1313 109.9254 108.3314 106.7731 113.8537 108.4189 107.4015 109.6693 108.5504 108.8263 118.9802 122.1373 118.8648 114.2825 106.7849 109.5397 109.5316 109.6034 106.8064 121.0031 120.5511 118.3997 120.5995 120.2242 119.1755 120.5837 120.3318 119.0843 121.2849 119.6639 119.0421 121.2877 119.7252 118.983 120.24 119.5886 120.1713 120.2518 119.4894 120.2587 110.1712 122.8113 127.0175 119.4592 120.2267 120.314 118.7546 120.6519 120.592 118.7599 120.7303 120.5094 114.6368 121.8649 123.4969 119.3073 119.1879 121.5041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 4 4 -1 -2 177.6319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9887 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.3116 0.1743 -91.0849 146.5608 29.1214 85.4347 -36.9196 -154.359 -0.2069 179.8358 -177.0554 2.9872 -0.09 179.5157 0.1407 -179.9042 -0.0289 -179.6273 -170.2847 65.6772 -48.9856 -48.9021 -172.9401 72.397 75.128 -48.9101 -163.5729 178.6331 -59.7032 59.0755 55.6509 177.3146 -63.9067 -65.1013 56.5624 175.3411 -50.9352 130.6103 68.2854 -110.1691 -173.7768 7.7687 -61.4146 177.3083 61.9987 61.5998 -59.6773 -174.9869 177.9254 56.6483 -58.6612 -178.8438 0.8282 -0.3381 179.3339 178.7034 -1.4273 0.2472 -179.8835 106.9166 -70.5764 -133.3351 49.1719 -16.4624 166.0446 -176.6748 2.2179 0.8708 179.7636 176.6732 -2.583 -0.884 179.8598 0.1707 -179.9709 -179.5047 0.3536 0.0115 180.0 -179.8595 0.129 -0.1138 179.4445 -179.0133 0.5451 0.1395 -179.618 179.4012 -0.3564 0.092 179.972 -179.7655 0.1145 -0.1825 179.9375 179.829 -0.0509 179.6374 -0.6666 0.0788 179.7748 -179.6497 0.6539 0.1085 -179.5879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00242 0.00403 0.00521 0.00614 0.00695 0.00822 0.00948 0.01527 0.01590 0.01712 0.01725 0.01740 0.01780 0.02075 0.02149 0.02231 0.02344 0.02403 0.02466 0.02521 0.02598 0.02628 0.02841 0.02853 0.02879 0.02885 0.03656 0.03843 0.04048 0.04323 0.04361 0.04652 0.05260 0.05779 0.06495 0.06700 0.07049 0.07293 0.07508 0.08108 0.08423 0.08550 0.08992 0.10856 0.10899 0.11278 0.11383 0.11555 0.11693 0.11749 0.11882 0.12146 0.12306 0.12599 0.12783 0.12935 0.13235 0.15077 0.17672 0.17876 0.18154 0.18808 0.19036 0.19188 0.19283 0.19385 0.20185 0.20502 0.22039 0.22872 0.23500 0.24728 0.24799 0.25270 0.25709 0.26187 0.27495 0.28504 0.29324 0.30733 0.31715 0.32686 0.32940 0.33216 0.33529 0.33769 0.34090 0.34235 0.35043 0.35403 0.35510 0.35569 0.35708 0.35734 0.35960 0.36114 0.36163 0.36618 0.36875 0.37247 0.37755 0.40237 0.41136 0.41223 0.41713 0.42661 0.44081 0.44468 0.46321 0.46354 0.46558 0.46853 0.49934 0.50442 0.50453 0.55629 1.24426 Angle between quadratic step and forces= 67.27 degrees. 1 2 0.00017728 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34462 2.57309 2.74595 2.54701 2.49473 2.50212 2.57463 2.17864 2.95517 2.96336 2.89927 2.78004 2.90965 2.06645 2.06463 2.06027 2.05653 2.64498 2.63711 2.85528 2.06853 2.06336 2.64092 2.64493 2.62979 2.04837 2.63720 2.04754 2.63449 2.04871 2.62959 2.05084 2.63752 2.04941 2.63110 2.04933 2.03830 2.04934 2.62504 2.04654 2.63019 2.04656 2.03988 2.11807 1.91014 2.25368 1.79375 1.79724 1.86066 1.97082 1.90227 1.92657 1.85876 1.93976 2.02991 1.88406 1.86979 1.91856 1.89074 1.86354 1.98712 1.89227 1.87451 1.91409 1.89456 1.89938 2.07660 2.13170 2.07458 1.99461 1.86375 1.91183 1.91169 1.91294 1.86412 2.11190 2.10401 2.06646 2.10486 2.09831 2.08001 2.10458 2.10019 2.07841 2.11682 2.08853 2.07768 2.11687 2.08960 2.07665 2.09858 2.08721 2.09738 2.09879 2.08548 2.09891 1.92285 2.14346 2.21687 2.08496 2.09835 2.09988 2.07266 2.10577 2.10473 2.07275 2.10714 2.10328 2.00079 2.12694 2.15543 2.08230 2.08022 2.12065 3.10026 3.08904 3.09467 0.00304 -1.58973 2.55797 0.50826 1.49112 -0.64437 -2.69407 -0.00361 3.13873 -3.09020 0.05214 -0.00157 3.13314 0.00246 -3.13992 -0.00050 -3.13509 -2.97203 1.14628 -0.85496 -0.85350 -3.01837 1.26357 1.31123 -0.85364 -2.85489 3.11774 -1.04202 1.03106 0.97129 3.09472 -1.11538 -1.13623 0.98720 3.06028 -0.88899 2.27958 1.19180 -1.92281 -3.03298 0.13559 -1.07189 3.09461 1.08208 1.07512 -1.04157 -3.05410 3.10538 0.98870 -1.02383 -3.12141 0.01446 -0.00590 3.12997 3.11896 -0.02491 0.00431 -3.13956 1.86605 -1.23179 -2.32714 0.85821 -0.28732 2.89802 -3.08356 0.03871 0.01520 3.13747 3.08353 -0.04508 -0.01543 3.13914 0.00298 -3.14109 -3.13295 0.00617 0.00020 3.14159 -3.13914 0.00225 -0.00199 3.13190 -3.12437 0.00951 0.00244 -3.13493 3.13114 -0.00622 0.00161 3.14110 -3.13750 0.00200 -0.00319 3.14050 3.13861 -0.00089 3.13526 -0.01163 0.00138 3.13766 -3.13548 0.01141 0.00189 -3.13440 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00005 0.00004 0.00024 0.00028 0.00027 0.00026 0.00029 0.00029 0.00001 -0.00003 -0.00000 -0.00004 -0.00007 0.00001 -0.00005 -0.00001 0.00008 -0.00000 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 0.00008 0.00005 0.00004 0.00006 0.00003 0.00002 0.00007 0.00004 0.00003 0.00002 0.00005 0.00003 0.00005 0.00002 0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00000 -0.00001 -0.00013 -0.00012 -0.00013 -0.00012 -0.00014 -0.00012 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00005 0.00004 0.00024 0.00028 0.00027 0.00026 0.00029 0.00029 0.00001 -0.00003 -0.00000 -0.00004 -0.00007 0.00001 -0.00005 -0.00001 0.00008 -0.00000 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 0.00008 0.00005 0.00004 0.00006 0.00003 0.00002 0.00007 0.00004 0.00003 0.00002 0.00005 0.00003 0.00005 0.00002 0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00000 -0.00001 -0.00013 -0.00012 -0.00013 -0.00012 -0.00014 -0.00012 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 3.34462 2.57309 2.74594 2.54701 2.49473 2.50212 2.57463 2.17864 2.95517 2.96337 2.89927 2.78003 2.90964 2.06645 2.06463 2.06027 2.05654 2.64497 2.63711 2.85529 2.06853 2.06336 2.64092 2.64493 2.62980 2.04837 2.63719 2.04754 2.63448 2.04870 2.62959 2.05084 2.63752 2.04941 2.63110 2.04933 2.03830 2.04934 2.62504 2.04654 2.63019 2.04656 2.03988 2.11809 1.91014 2.25366 1.79375 1.79724 1.86066 1.97084 1.90226 1.92658 1.85875 1.93975 2.02990 1.88406 1.86980 1.91856 1.89075 1.86353 1.98713 1.89225 1.87454 1.91407 1.89456 1.89938 2.07661 2.13169 2.07458 1.99460 1.86375 1.91183 1.91168 1.91295 1.86412 2.11191 2.10401 2.06646 2.10486 2.09831 2.08000 2.10458 2.10019 2.07841 2.11682 2.08853 2.07768 2.11687 2.08960 2.07664 2.09858 2.08721 2.09739 2.09879 2.08548 2.09891 1.92285 2.14346 2.21688 2.08495 2.09835 2.09988 2.07266 2.10577 2.10473 2.07275 2.10714 2.10329 2.00080 2.12694 2.15542 2.08230 2.08022 2.12065 3.10029 3.08904 3.09472 0.00308 -1.58949 2.55825 0.50854 1.49138 -0.64408 -2.69378 -0.00360 3.13870 -3.09020 0.05209 -0.00165 3.13315 0.00240 -3.13993 -0.00042 -3.13509 -2.97209 1.14623 -0.85500 -0.85355 -3.01842 1.26353 1.31118 -0.85369 -2.85492 3.11782 -1.04197 1.03110 0.97136 3.09476 -1.11536 -1.13616 0.98724 3.06031 -0.88896 2.27963 1.19183 -1.92276 -3.03295 0.13564 -1.07196 3.09455 1.08202 1.07505 -1.04163 -3.05416 3.10531 0.98863 -1.02390 -3.12139 0.01448 -0.00590 3.12997 3.11894 -0.02494 0.00431 -3.13957 1.86591 -1.23191 -2.32727 0.85809 -0.28746 2.89790 -3.08355 0.03873 0.01520 3.13748 3.08352 -0.04509 -0.01542 3.13915 0.00298 -3.14109 -3.13295 0.00618 0.00020 3.14159 -3.13914 0.00225 -0.00199 3.13190 -3.12439 0.00950 0.00243 -3.13493 3.13114 -0.00622 0.00160 3.14110 -3.13750 0.00199 -0.00318 3.14051 3.13862 -0.00088 3.13527 -0.01163 0.00138 3.13766 -3.13548 0.01141 0.00189 -3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000593 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.176014e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7699 1.3616 1.4531 1.3478 1.3202 1.3241 1.3624 1.1529 1.5638 1.5681 1.5342 1.4711 1.5397 1.0935 1.0926 1.0902 1.0883 1.3997 1.3955 1.5109 1.0946 1.0919 1.3975 1.3996 1.3916 1.084 1.3955 1.0835 1.3941 1.0841 1.3915 1.0853 1.3957 1.0845 1.3923 1.0845 1.0786 1.0845 1.3891 1.083 1.3918 1.083 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.3564 109.4428 129.1266 102.7745 102.9744 106.6083 112.9198 108.9919 110.3843 106.499 111.1401 116.305 107.9488 107.1313 109.9254 108.3314 106.7731 113.8537 108.4189 107.4015 109.6693 108.5504 108.8263 118.9802 122.1373 118.8648 114.2825 106.7849 109.5397 109.5316 109.6034 106.8064 121.0031 120.5511 118.3997 120.5995 120.2242 119.1755 120.5837 120.3318 119.0843 121.2849 119.6639 119.0421 121.2877 119.7252 118.983 120.24 119.5886 120.1713 120.2518 119.4894 120.2587 110.1712 122.8113 127.0175 119.4592 120.2267 120.314 118.7546 120.6519 120.592 118.7599 120.7303 120.5094 114.6368 121.8649 123.4969 119.3073 119.1879 121.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 4 -1 177.6319 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 177.3116 0.1743 -91.0849 146.5608 29.1214 85.4347 -36.9196 -154.359 -0.2069 179.8358 -177.0554 2.9872 -0.09 179.5157 0.1407 -179.9042 -0.0289 -179.6273 -170.2847 65.6772 -48.9856 -48.9021 -172.9401 72.397 75.128 -48.9101 -163.5729 178.6331 -59.7032 59.0755 55.6509 177.3146 -63.9067 -65.1013 56.5624 175.3411 -50.9352 130.6103 68.2854 -110.1691 -173.7768 7.7687 -61.4146 177.3083 61.9987 61.5998 -59.6773 -174.9869 177.9254 56.6483 -58.6612 -178.8438 0.8282 -0.3381 179.3339 178.7034 -1.4273 0.2472 -179.8835 106.9166 -70.5764 -133.3351 49.1719 -16.4624 166.0446 -176.6748 2.2179 0.8708 179.7636 176.6732 -2.583 -0.884 179.8598 0.1707 -179.9709 -179.5047 0.3536 0.0115 180.0 -179.8595 0.129 -0.1138 179.4445 -179.0133 0.5451 0.1395 -179.618 179.4012 -0.3564 0.092 179.972 -179.7655 0.1145 -0.1825 179.9375 179.829 -0.0509 179.6374 -0.6666 0.0788 179.7748 -179.6497 0.6539 0.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.3511299376 41 41 41 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 -0.0510284638 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.615643 0.000000 9.540842 1.361623 0.000000 9.377218 2.191009 2.258008 0.000000 5.068455 3.659880 4.764406 4.549485 0.000000 6.804010 2.532500 3.359838 4.434361 2.622579 0.000000 6.798646 3.842943 4.663598 5.884286 3.469794 1.563810 0.000000 8.106487 1.453095 2.454513 3.608240 3.383231 1.568145 2.511261 0.000000 7.172435 2.985748 3.212394 4.606187 3.504596 1.534229 2.582265 2.547344 0.000000 6.067490 5.140462 5.839515 7.059150 4.022104 2.636341 1.539719 3.938495 3.069849 0.000000 4.558050 5.658565 6.479822 7.295567 3.472143 3.187518 2.562641 4.644085 3.640807 1.510948 0.000000 5.719657 2.966595 4.018413 4.333374 1.152886 1.471132 2.471255 2.435908 2.479132 3.206187 3.054412 0.000000 8.291629 3.667210 3.514306 5.383688 4.857131 2.528593 3.051428 3.152444 1.399663 3.428789 4.387652 3.774374 0.000000 6.760795 3.554796 3.640871 4.566872 3.504855 2.564975 3.743426 3.566923 1.395497 3.945512 4.057895 2.818864 2.406717 0.000000 4.026214 5.980405 6.646666 7.349710 3.628904 3.676923 3.547594 5.233380 3.652077 2.532052 1.397514 3.368915 4.480301 3.586034 0.000000 4.024670 6.255873 7.267856 7.811434 3.571046 3.956212 3.232932 5.211968 4.760543 2.528214 1.399638 3.488420 5.608382 5.173565 2.402638 0.000000 8.948940 4.654144 4.165885 6.031506 5.894509 3.818533 4.378948 4.419932 2.424599 4.485368 5.321060 4.901427 1.391626 2.781832 5.122542 6.642184 0.000000 7.554972 4.567366 4.273316 5.315176 4.843832 3.845540 4.889785 4.726783 2.424190 4.895158 5.056008 4.212792 2.781337 1.395544 4.364829 6.282956 2.407902 0.000000 8.524521 1.347820 2.211877 1.324065 3.516874 3.397348 4.758377 2.529799 3.935405 6.001723 6.241299 3.243762 4.839560 4.148188 6.467152 6.657047 5.744979 5.177025 0.000000 8.619668 5.043284 4.512667 6.006113 5.894860 4.340688 5.152415 5.080642 2.807020 5.126736 5.615044 5.083368 2.416824 2.417416 5.076508 6.942928 1.395716 1.392317 5.896280 0.000000 2.732963 6.803987 7.534597 7.889393 3.869038 4.710158 4.726963 6.206666 4.753254 3.819150 2.433117 4.015544 5.724987 4.399631 1.394110 2.787507 6.293060 5.119497 7.054324 6.029781 0.000000 2.733577 7.048081 8.091499 8.324208 3.813549 4.931582 4.491114 6.186563 5.656124 3.814525 2.432746 4.115971 6.651593 5.778096 2.787341 1.391520 7.591526 6.842506 7.229234 7.680635 2.426417 0.000000 9.919001 2.095650 1.320154 1.362434 5.143987 4.341532 5.765771 3.492200 4.177007 6.908741 7.361201 4.649299 4.642019 4.234808 7.392328 8.079586 5.117448 4.750558 2.102238 5.171910 8.108832 8.744529 0.000000 1.769898 7.278268 8.192737 8.343476 3.937971 5.231130 5.090206 6.609961 5.631083 4.297944 2.788175 4.329077 6.679552 5.426679 2.395075 2.395257 7.420299 6.318957 7.397575 7.264429 1.389111 1.391838 8.739219 0.000000 6.698479 4.111755 5.145049 6.082163 3.372575 2.166852 1.093519 2.751455 3.498335 2.171204 2.833150 2.603328 4.090693 4.562859 4.009208 3.000972 5.442499 5.809275 4.839234 6.181832 4.999907 4.224135 6.164335 5.065134 0.000000 7.854835 3.977941 4.606497 6.141808 4.439422 2.155394 1.092554 2.595358 2.891456 2.150017 3.478633 3.376631 2.870501 4.229732 4.437344 4.187620 4.188917 5.218271 5.084288 5.207374 5.699968 5.503585 5.832724 6.125789 1.754713 0.000000 8.101490 2.073942 3.272591 3.964424 3.373863 2.190578 2.724293 1.090247 3.488608 4.226762 4.832102 2.642711 4.149443 4.461374 5.604384 5.111510 5.463423 5.706577 2.728786 6.132893 6.480811 6.053489 4.133501 6.658777 2.512618 2.882913 0.000000 8.929103 2.059534 2.550756 4.210614 4.403699 2.174687 2.701295 1.088271 2.797131 4.104484 5.101307 3.375521 2.883449 4.006771 5.751115 5.777641 4.120348 4.973755 3.322867 5.026278 6.865059 6.885440 3.783371 7.347788 3.090170 2.325138 1.771646 0.000000 6.540750 5.951071 6.667562 7.958867 4.902597 3.534835 2.131278 4.632879 4.060556 1.094618 2.141739 4.137431 4.205731 5.014750 3.307316 2.755130 5.234534 5.907743 6.850942 6.006424 4.499660 4.104734 7.796303 4.796716 2.456310 2.411710 4.776913 4.658768 0.000000 6.527956 5.299808 5.758898 7.181421 4.576554 2.901505 2.165070 4.228503 2.761763 1.091883 2.140606 3.680313 2.813750 3.573394 2.621966 3.408631 3.646906 4.263524 6.264177 4.298613 4.011757 4.568113 6.852050 4.786110 3.067696 2.465818 4.751430 4.249472 1.755435 0.000000 8.818395 3.845693 3.771863 5.786859 5.290120 2.719112 2.813290 3.058723 2.159039 3.362413 4.597531 4.146432 1.083953 3.393962 4.980441 5.720366 2.140627 3.865176 5.133754 3.392915 6.301102 6.904407 5.032507 7.131682 3.798480 2.259193 3.939491 2.477454 3.911349 2.862047 0.000000 6.045073 3.661142 3.989068 4.365574 2.794249 2.782851 4.039685 3.792006 2.156058 4.252992 4.015980 2.441154 3.394932 1.083511 3.445859 4.931167 3.865232 2.142797 3.915751 3.391826 3.959882 5.313848 4.353372 4.870004 4.662650 4.727952 4.513818 4.473559 5.347163 4.101938 4.299559 0.000000 4.874386 5.872773 6.326593 7.221671 4.094769 3.674073 3.722244 5.227337 3.202913 2.735542 2.151289 3.650821 3.856645 3.004018 1.084128 3.388463 4.269663 3.520924 6.470382 4.125587 2.141564 3.871406 7.088974 3.375012 4.427686 4.450223 5.791776 5.629485 3.592351 2.381763 4.487171 3.104506 0.000000 4.873028 6.369782 7.451832 8.046308 4.008774 4.164339 3.172563 5.193792 5.190767 2.729912 2.154784 3.851451 5.934900 5.821920 3.389584 1.085255 7.083745 6.993137 6.811348 7.557041 3.872725 2.139532 8.326178 3.376297 2.646813 3.997056 4.915812 5.681783 2.630793 3.761016 5.856305 5.648042 4.290673 0.000000 9.883173 5.414083 4.806086 6.824657 6.902965 4.673743 5.031563 5.129781 3.403031 5.102895 6.090207 5.868488 2.145499 3.866298 5.970116 7.417930 1.084499 3.393419 6.579993 2.155375 7.189677 8.440108 5.793038 8.320150 6.096221 4.640487 6.150670 4.631974 5.693209 4.203503 2.455539 4.949722 5.100708 7.787751 0.000000 7.523615 5.279514 4.971119 5.663041 5.244159 4.711303 5.808662 5.595063 3.401308 5.733628 5.670910 4.818992 3.865752 2.147925 4.774846 6.834479 3.394500 1.084458 5.676045 2.153206 5.270456 7.205131 5.205740 6.496334 6.670629 6.227947 6.530929 5.940133 6.765151 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4.695568 6.829304 4.064907 2.472597 4.955689 7.391310 4.963101 7.331650 6.614597 0.000000 2.870805 7.701464 8.830634 8.913634 4.391159 5.721833 5.229191 6.836533 6.592098 4.682967 3.415067 4.829719 7.606486 6.750207 3.870324 2.156236 8.605022 7.861754 7.781052 8.723857 3.405753 1.082992 9.443243 2.154202 4.770875 6.216471 6.551199 7.564510 4.834017 5.524433 7.796722 6.228330 4.954377 2.470864 9.449301 8.210633 7.160756 9.640299 4.298372 0.000000 10.750621 3.136793 2.100632 2.155175 6.117609 5.270955 6.686476 4.479052 4.886747 7.764088 8.242802 5.629518 5.178455 4.813363 8.177543 9.037131 5.399333 5.048763 3.144047 5.341365 8.888739 9.691576 1.079457 9.603919 7.158834 6.688718 5.169368 4.635066 8.660844 7.599766 5.610063 5.004560 7.773700 9.324428 5.970715 5.396337 4.173377 5.878494 9.065293 10.424417 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700117 0.1392506 0.1275682 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.55D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78486370655 -1413.78486371 1 1.408482963345e+03 -7.510858449754e+03 2.587294329781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12653 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.78D+02 4.66D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 5.69D+01 1.00D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 6.03D-01 5.90D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.35D-03 3.60D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 6.50D-06 1.71D-04. 118 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.56D-08 8.97D-06. 45 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 2.37D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 3.14D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 781 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.532 -64.689 329.049 -16.784 -0.517 347.788 358.483 -84.573 380.795 -26.170 5.228 415.261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68608.600S Wed Jul 14 02:50:30 2021 -7.08590143e-01 1.88525483e+00 2.73700975e+00 3.32531806e+02 -6.46887861e+01 3.29049142e+02 -1.67843280e+01 -5.16770842e-01 3.47787954e+02 -9.1789 -5.9586 -0.0019 -0.0017 -0.0014 11.8589 22.1231 28.8893 33.0838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF17/ #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 fenbuconazole CONF17 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 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 662 A 638 A 638 1017 662 88 88 2101.3511299376 41 41 41 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 -0.0510284638 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.615643 0.000000 9.540842 1.361623 0.000000 9.377218 2.191009 2.258008 0.000000 5.068455 3.659880 4.764406 4.549485 0.000000 6.804010 2.532500 3.359838 4.434361 2.622579 0.000000 6.798646 3.842943 4.663598 5.884286 3.469794 1.563810 0.000000 8.106487 1.453095 2.454513 3.608240 3.383231 1.568145 2.511261 0.000000 7.172435 2.985748 3.212394 4.606187 3.504596 1.534229 2.582265 2.547344 0.000000 6.067490 5.140462 5.839515 7.059150 4.022104 2.636341 1.539719 3.938495 3.069849 0.000000 4.558050 5.658565 6.479822 7.295567 3.472143 3.187518 2.562641 4.644085 3.640807 1.510948 0.000000 5.719657 2.966595 4.018413 4.333374 1.152886 1.471132 2.471255 2.435908 2.479132 3.206187 3.054412 0.000000 8.291629 3.667210 3.514306 5.383688 4.857131 2.528593 3.051428 3.152444 1.399663 3.428789 4.387652 3.774374 0.000000 6.760795 3.554796 3.640871 4.566872 3.504855 2.564975 3.743426 3.566923 1.395497 3.945512 4.057895 2.818864 2.406717 0.000000 4.026214 5.980405 6.646666 7.349710 3.628904 3.676923 3.547594 5.233380 3.652077 2.532052 1.397514 3.368915 4.480301 3.586034 0.000000 4.024670 6.255873 7.267856 7.811434 3.571046 3.956212 3.232932 5.211968 4.760543 2.528214 1.399638 3.488420 5.608382 5.173565 2.402638 0.000000 8.948940 4.654144 4.165885 6.031506 5.894509 3.818533 4.378948 4.419932 2.424599 4.485368 5.321060 4.901427 1.391626 2.781832 5.122542 6.642184 0.000000 7.554972 4.567366 4.273316 5.315176 4.843832 3.845540 4.889785 4.726783 2.424190 4.895158 5.056008 4.212792 2.781337 1.395544 4.364829 6.282956 2.407902 0.000000 8.524521 1.347820 2.211877 1.324065 3.516874 3.397348 4.758377 2.529799 3.935405 6.001723 6.241299 3.243762 4.839560 4.148188 6.467152 6.657047 5.744979 5.177025 0.000000 8.619668 5.043284 4.512667 6.006113 5.894860 4.340688 5.152415 5.080642 2.807020 5.126736 5.615044 5.083368 2.416824 2.417416 5.076508 6.942928 1.395716 1.392317 5.896280 0.000000 2.732963 6.803987 7.534597 7.889393 3.869038 4.710158 4.726963 6.206666 4.753254 3.819150 2.433117 4.015544 5.724987 4.399631 1.394110 2.787507 6.293060 5.119497 7.054324 6.029781 0.000000 2.733577 7.048081 8.091499 8.324208 3.813549 4.931582 4.491114 6.186563 5.656124 3.814525 2.432746 4.115971 6.651593 5.778096 2.787341 1.391520 7.591526 6.842506 7.229234 7.680635 2.426417 0.000000 9.919001 2.095650 1.320154 1.362434 5.143987 4.341532 5.765771 3.492200 4.177007 6.908741 7.361201 4.649299 4.642019 4.234808 7.392328 8.079586 5.117448 4.750558 2.102238 5.171910 8.108832 8.744529 0.000000 1.769898 7.278268 8.192737 8.343476 3.937971 5.231130 5.090206 6.609961 5.631083 4.297944 2.788175 4.329077 6.679552 5.426679 2.395075 2.395257 7.420299 6.318957 7.397575 7.264429 1.389111 1.391838 8.739219 0.000000 6.698479 4.111755 5.145049 6.082163 3.372575 2.166852 1.093519 2.751455 3.498335 2.171204 2.833150 2.603328 4.090693 4.562859 4.009208 3.000972 5.442499 5.809275 4.839234 6.181832 4.999907 4.224135 6.164335 5.065134 0.000000 7.854835 3.977941 4.606497 6.141808 4.439422 2.155394 1.092554 2.595358 2.891456 2.150017 3.478633 3.376631 2.870501 4.229732 4.437344 4.187620 4.188917 5.218271 5.084288 5.207374 5.699968 5.503585 5.832724 6.125789 1.754713 0.000000 8.101490 2.073942 3.272591 3.964424 3.373863 2.190578 2.724293 1.090247 3.488608 4.226762 4.832102 2.642711 4.149443 4.461374 5.604384 5.111510 5.463423 5.706577 2.728786 6.132893 6.480811 6.053489 4.133501 6.658777 2.512618 2.882913 0.000000 8.929103 2.059534 2.550756 4.210614 4.403699 2.174687 2.701295 1.088271 2.797131 4.104484 5.101307 3.375521 2.883449 4.006771 5.751115 5.777641 4.120348 4.973755 3.322867 5.026278 6.865059 6.885440 3.783371 7.347788 3.090170 2.325138 1.771646 0.000000 6.540750 5.951071 6.667562 7.958867 4.902597 3.534835 2.131278 4.632879 4.060556 1.094618 2.141739 4.137431 4.205731 5.014750 3.307316 2.755130 5.234534 5.907743 6.850942 6.006424 4.499660 4.104734 7.796303 4.796716 2.456310 2.411710 4.776913 4.658768 0.000000 6.527956 5.299808 5.758898 7.181421 4.576554 2.901505 2.165070 4.228503 2.761763 1.091883 2.140606 3.680313 2.813750 3.573394 2.621966 3.408631 3.646906 4.263524 6.264177 4.298613 4.011757 4.568113 6.852050 4.786110 3.067696 2.465818 4.751430 4.249472 1.755435 0.000000 8.818395 3.845693 3.771863 5.786859 5.290120 2.719112 2.813290 3.058723 2.159039 3.362413 4.597531 4.146432 1.083953 3.393962 4.980441 5.720366 2.140627 3.865176 5.133754 3.392915 6.301102 6.904407 5.032507 7.131682 3.798480 2.259193 3.939491 2.477454 3.911349 2.862047 0.000000 6.045073 3.661142 3.989068 4.365574 2.794249 2.782851 4.039685 3.792006 2.156058 4.252992 4.015980 2.441154 3.394932 1.083511 3.445859 4.931167 3.865232 2.142797 3.915751 3.391826 3.959882 5.313848 4.353372 4.870004 4.662650 4.727952 4.513818 4.473559 5.347163 4.101938 4.299559 0.000000 4.874386 5.872773 6.326593 7.221671 4.094769 3.674073 3.722244 5.227337 3.202913 2.735542 2.151289 3.650821 3.856645 3.004018 1.084128 3.388463 4.269663 3.520924 6.470382 4.125587 2.141564 3.871406 7.088974 3.375012 4.427686 4.450223 5.791776 5.629485 3.592351 2.381763 4.487171 3.104506 0.000000 4.873028 6.369782 7.451832 8.046308 4.008774 4.164339 3.172563 5.193792 5.190767 2.729912 2.154784 3.851451 5.934900 5.821920 3.389584 1.085255 7.083745 6.993137 6.811348 7.557041 3.872725 2.139532 8.326178 3.376297 2.646813 3.997056 4.915812 5.681783 2.630793 3.761016 5.856305 5.648042 4.290673 0.000000 9.883173 5.414083 4.806086 6.824657 6.902965 4.673743 5.031563 5.129781 3.403031 5.102895 6.090207 5.868488 2.145499 3.866298 5.970116 7.417930 1.084499 3.393419 6.579993 2.155375 7.189677 8.440108 5.793038 8.320150 6.096221 4.640487 6.150670 4.631974 5.693209 4.203503 2.455539 4.949722 5.100708 7.787751 0.000000 7.523615 5.279514 4.971119 5.663041 5.244159 4.711303 5.808662 5.595063 3.401308 5.733628 5.670910 4.818992 3.865752 2.147925 4.774846 6.834479 3.394500 1.084458 5.676045 2.153206 5.270456 7.205131 5.205740 6.496334 6.670629 6.227947 6.530929 5.940133 6.765151 5.133644 4.949610 2.456076 3.949495 7.637830 4.295386 0.000000 8.009861 2.134382 3.238690 2.153196 3.045711 3.576312 4.789853 2.858273 4.411861 6.013479 6.078524 3.058315 5.462079 4.619622 6.382739 6.272442 6.476741 5.785564 1.078622 6.621836 6.834431 6.729413 3.160160 6.981535 4.650761 5.262645 2.689399 3.803997 6.818464 6.443509 5.719003 4.196779 6.562747 6.376153 7.355660 6.242415 0.000000 9.345921 6.003514 5.335791 6.785502 6.903059 5.425090 6.200358 6.123771 3.891484 6.083698 6.542446 6.137675 3.399912 3.401620 5.898349 7.892211 2.155933 2.153795 6.814828 1.084464 6.774444 8.581336 5.879701 8.070076 7.243477 6.211213 7.187749 6.018468 6.917911 5.185009 4.286705 4.286745 4.883553 8.542661 2.486714 2.486152 7.582674 0.000000 2.872379 7.298891 7.906317 8.179704 4.473688 5.378320 5.583035 6.865637 5.174562 4.688089 3.414532 4.674714 6.124472 4.548004 2.157739 3.870483 6.486545 5.026746 7.487902 5.998296 1.082981 3.406735 8.374785 2.152603 5.950820 6.520105 7.236287 7.528571 5.419913 4.695568 6.829304 4.064907 2.472597 4.955689 7.391310 4.963101 7.331650 6.614597 0.000000 2.870805 7.701464 8.830634 8.913634 4.391159 5.721833 5.229191 6.836533 6.592098 4.682967 3.415067 4.829719 7.606486 6.750207 3.870324 2.156236 8.605022 7.861754 7.781052 8.723857 3.405753 1.082992 9.443243 2.154202 4.770875 6.216471 6.551199 7.564510 4.834017 5.524433 7.796722 6.228330 4.954377 2.470864 9.449301 8.210633 7.160756 9.640299 4.298372 0.000000 10.750621 3.136793 2.100632 2.155175 6.117609 5.270955 6.686476 4.479052 4.886747 7.764088 8.242802 5.629518 5.178455 4.813363 8.177543 9.037131 5.399333 5.048763 3.144047 5.341365 8.888739 9.691576 1.079457 9.603919 7.158834 6.688718 5.169368 4.635066 8.660844 7.599766 5.610063 5.004560 7.773700 9.324428 5.970715 5.396337 4.173377 5.878494 9.065293 10.424417 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700117 0.1392506 0.1275682 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.55D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78486370656 -1413.78486371 1 1.408482963263e+03 -7.510858449786e+03 2.587294329895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT778.700S Wed Jul 14 02:51:26 2021 GINC-CIBELES2-154 PAULAPLA 14-Jul-2021 0 Wavefunction fenbuconazole CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7848637 RMSD=3.098e-09 Dipole=-0.8219575,-0.4706149,3.2634968 Quadrupole=-13.6962853,15.8144343,-2.118149,12.2509025,-6.5263984,-3.4116207 PG=C01 [X(C19H17Cl1N4)] 0 4.9579944157 -1.7986766857 -1.8945317245 0 -3.3508718355 0.1118698178 -0.6528139076 0 -3.9327986082 1.3108773232 -0.3739602171 0 -3.9955539563 0.8991048084 -2.5932178963 0 -0.0645264236 -1.174845648 -1.621845054 0 -1.2143912673 -0.403615044 0.6054709854 0 -0.7442539493 -1.3262031797 1.7773509129 0 -2.7405785669 -0.693473851 0.3914310568 0 -0.9883913463 1.086802625 0.8908454095 0 0.6673656105 -1.0596274332 2.3314292908 0 1.7761347128 -1.242881957 1.3214722267 0 -0.5332674871 -0.8162122668 -0.6314859669 0 -1.4532274751 1.624499449 2.0966090793 0 -0.3621051849 1.9316303086 -0.0264571431 0 2.4489211697 -0.1424355805 0.7834930644 0 2.1176488788 -2.5207674823 0.8639088222 0 -1.2876880646 2.9769518828 2.3796165021 0 -0.1972450315 3.2884171227 0.2554893217 0 -3.3973955916 -0.1112502757 -1.9812238256 0 -0.6571834176 3.8156455936 1.459246906 0 3.4254312078 -0.3003177072 -0.1988734123 0 3.088870173 -2.7018506816 -0.1160224334 0 -4.3023733772 1.7403170981 -1.5663534745 0 3.7275107561 -1.5821027283 -0.6409196395 0 -0.8230052618 -2.3639369707 1.4416552195 0 -1.4620104763 -1.2029546619 2.5917897894 0 -2.8829750188 -1.7453847222 0.1427458986 0 -3.2674155593 -0.4774245803 1.3188467562 0 0.8150243425 -1.7516431989 3.1665941028 0 0.7124496152 -0.0504614453 2.7458678012 0 -1.9525515831 0.9904748015 2.8202403153 0 0.0050726801 1.54094024 -0.968018567 0 2.1980155303 0.8570234897 1.1203335876 0 1.6104255479 -3.3906360864 1.2686707464 0 -1.6537807793 3.3761581874 3.3191629388 0 0.2920125917 3.9288440227 -0.4701336445 0 -2.9933650822 -1.0003955841 -2.4390502625 0 -0.5287009507 4.8696395506 1.6798163078 0 3.9341261706 0.5604061271 -0.6150843365 0 3.3417105791 -3.6943993267 -0.4678626963 0 -4.8123082064 2.6823045086 -1.6999708275 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF17/ #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 fenbuconazole CONF17 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 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 662 A 638 A 638 1017 662 88 88 2101.3511299376 41 41 41 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 -0.0510284638 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.615643 0.000000 9.540842 1.361623 0.000000 9.377218 2.191009 2.258008 0.000000 5.068455 3.659880 4.764406 4.549485 0.000000 6.804010 2.532500 3.359838 4.434361 2.622579 0.000000 6.798646 3.842943 4.663598 5.884286 3.469794 1.563810 0.000000 8.106487 1.453095 2.454513 3.608240 3.383231 1.568145 2.511261 0.000000 7.172435 2.985748 3.212394 4.606187 3.504596 1.534229 2.582265 2.547344 0.000000 6.067490 5.140462 5.839515 7.059150 4.022104 2.636341 1.539719 3.938495 3.069849 0.000000 4.558050 5.658565 6.479822 7.295567 3.472143 3.187518 2.562641 4.644085 3.640807 1.510948 0.000000 5.719657 2.966595 4.018413 4.333374 1.152886 1.471132 2.471255 2.435908 2.479132 3.206187 3.054412 0.000000 8.291629 3.667210 3.514306 5.383688 4.857131 2.528593 3.051428 3.152444 1.399663 3.428789 4.387652 3.774374 0.000000 6.760795 3.554796 3.640871 4.566872 3.504855 2.564975 3.743426 3.566923 1.395497 3.945512 4.057895 2.818864 2.406717 0.000000 4.026214 5.980405 6.646666 7.349710 3.628904 3.676923 3.547594 5.233380 3.652077 2.532052 1.397514 3.368915 4.480301 3.586034 0.000000 4.024670 6.255873 7.267856 7.811434 3.571046 3.956212 3.232932 5.211968 4.760543 2.528214 1.399638 3.488420 5.608382 5.173565 2.402638 0.000000 8.948940 4.654144 4.165885 6.031506 5.894509 3.818533 4.378948 4.419932 2.424599 4.485368 5.321060 4.901427 1.391626 2.781832 5.122542 6.642184 0.000000 7.554972 4.567366 4.273316 5.315176 4.843832 3.845540 4.889785 4.726783 2.424190 4.895158 5.056008 4.212792 2.781337 1.395544 4.364829 6.282956 2.407902 0.000000 8.524521 1.347820 2.211877 1.324065 3.516874 3.397348 4.758377 2.529799 3.935405 6.001723 6.241299 3.243762 4.839560 4.148188 6.467152 6.657047 5.744979 5.177025 0.000000 8.619668 5.043284 4.512667 6.006113 5.894860 4.340688 5.152415 5.080642 2.807020 5.126736 5.615044 5.083368 2.416824 2.417416 5.076508 6.942928 1.395716 1.392317 5.896280 0.000000 2.732963 6.803987 7.534597 7.889393 3.869038 4.710158 4.726963 6.206666 4.753254 3.819150 2.433117 4.015544 5.724987 4.399631 1.394110 2.787507 6.293060 5.119497 7.054324 6.029781 0.000000 2.733577 7.048081 8.091499 8.324208 3.813549 4.931582 4.491114 6.186563 5.656124 3.814525 2.432746 4.115971 6.651593 5.778096 2.787341 1.391520 7.591526 6.842506 7.229234 7.680635 2.426417 0.000000 9.919001 2.095650 1.320154 1.362434 5.143987 4.341532 5.765771 3.492200 4.177007 6.908741 7.361201 4.649299 4.642019 4.234808 7.392328 8.079586 5.117448 4.750558 2.102238 5.171910 8.108832 8.744529 0.000000 1.769898 7.278268 8.192737 8.343476 3.937971 5.231130 5.090206 6.609961 5.631083 4.297944 2.788175 4.329077 6.679552 5.426679 2.395075 2.395257 7.420299 6.318957 7.397575 7.264429 1.389111 1.391838 8.739219 0.000000 6.698479 4.111755 5.145049 6.082163 3.372575 2.166852 1.093519 2.751455 3.498335 2.171204 2.833150 2.603328 4.090693 4.562859 4.009208 3.000972 5.442499 5.809275 4.839234 6.181832 4.999907 4.224135 6.164335 5.065134 0.000000 7.854835 3.977941 4.606497 6.141808 4.439422 2.155394 1.092554 2.595358 2.891456 2.150017 3.478633 3.376631 2.870501 4.229732 4.437344 4.187620 4.188917 5.218271 5.084288 5.207374 5.699968 5.503585 5.832724 6.125789 1.754713 0.000000 8.101490 2.073942 3.272591 3.964424 3.373863 2.190578 2.724293 1.090247 3.488608 4.226762 4.832102 2.642711 4.149443 4.461374 5.604384 5.111510 5.463423 5.706577 2.728786 6.132893 6.480811 6.053489 4.133501 6.658777 2.512618 2.882913 0.000000 8.929103 2.059534 2.550756 4.210614 4.403699 2.174687 2.701295 1.088271 2.797131 4.104484 5.101307 3.375521 2.883449 4.006771 5.751115 5.777641 4.120348 4.973755 3.322867 5.026278 6.865059 6.885440 3.783371 7.347788 3.090170 2.325138 1.771646 0.000000 6.540750 5.951071 6.667562 7.958867 4.902597 3.534835 2.131278 4.632879 4.060556 1.094618 2.141739 4.137431 4.205731 5.014750 3.307316 2.755130 5.234534 5.907743 6.850942 6.006424 4.499660 4.104734 7.796303 4.796716 2.456310 2.411710 4.776913 4.658768 0.000000 6.527956 5.299808 5.758898 7.181421 4.576554 2.901505 2.165070 4.228503 2.761763 1.091883 2.140606 3.680313 2.813750 3.573394 2.621966 3.408631 3.646906 4.263524 6.264177 4.298613 4.011757 4.568113 6.852050 4.786110 3.067696 2.465818 4.751430 4.249472 1.755435 0.000000 8.818395 3.845693 3.771863 5.786859 5.290120 2.719112 2.813290 3.058723 2.159039 3.362413 4.597531 4.146432 1.083953 3.393962 4.980441 5.720366 2.140627 3.865176 5.133754 3.392915 6.301102 6.904407 5.032507 7.131682 3.798480 2.259193 3.939491 2.477454 3.911349 2.862047 0.000000 6.045073 3.661142 3.989068 4.365574 2.794249 2.782851 4.039685 3.792006 2.156058 4.252992 4.015980 2.441154 3.394932 1.083511 3.445859 4.931167 3.865232 2.142797 3.915751 3.391826 3.959882 5.313848 4.353372 4.870004 4.662650 4.727952 4.513818 4.473559 5.347163 4.101938 4.299559 0.000000 4.874386 5.872773 6.326593 7.221671 4.094769 3.674073 3.722244 5.227337 3.202913 2.735542 2.151289 3.650821 3.856645 3.004018 1.084128 3.388463 4.269663 3.520924 6.470382 4.125587 2.141564 3.871406 7.088974 3.375012 4.427686 4.450223 5.791776 5.629485 3.592351 2.381763 4.487171 3.104506 0.000000 4.873028 6.369782 7.451832 8.046308 4.008774 4.164339 3.172563 5.193792 5.190767 2.729912 2.154784 3.851451 5.934900 5.821920 3.389584 1.085255 7.083745 6.993137 6.811348 7.557041 3.872725 2.139532 8.326178 3.376297 2.646813 3.997056 4.915812 5.681783 2.630793 3.761016 5.856305 5.648042 4.290673 0.000000 9.883173 5.414083 4.806086 6.824657 6.902965 4.673743 5.031563 5.129781 3.403031 5.102895 6.090207 5.868488 2.145499 3.866298 5.970116 7.417930 1.084499 3.393419 6.579993 2.155375 7.189677 8.440108 5.793038 8.320150 6.096221 4.640487 6.150670 4.631974 5.693209 4.203503 2.455539 4.949722 5.100708 7.787751 0.000000 7.523615 5.279514 4.971119 5.663041 5.244159 4.711303 5.808662 5.595063 3.401308 5.733628 5.670910 4.818992 3.865752 2.147925 4.774846 6.834479 3.394500 1.084458 5.676045 2.153206 5.270456 7.205131 5.205740 6.496334 6.670629 6.227947 6.530929 5.940133 6.765151 5.133644 4.949610 2.456076 3.949495 7.637830 4.295386 0.000000 8.009861 2.134382 3.238690 2.153196 3.045711 3.576312 4.789853 2.858273 4.411861 6.013479 6.078524 3.058315 5.462079 4.619622 6.382739 6.272442 6.476741 5.785564 1.078622 6.621836 6.834431 6.729413 3.160160 6.981535 4.650761 5.262645 2.689399 3.803997 6.818464 6.443509 5.719003 4.196779 6.562747 6.376153 7.355660 6.242415 0.000000 9.345921 6.003514 5.335791 6.785502 6.903059 5.425090 6.200358 6.123771 3.891484 6.083698 6.542446 6.137675 3.399912 3.401620 5.898349 7.892211 2.155933 2.153795 6.814828 1.084464 6.774444 8.581336 5.879701 8.070076 7.243477 6.211213 7.187749 6.018468 6.917911 5.185009 4.286705 4.286745 4.883553 8.542661 2.486714 2.486152 7.582674 0.000000 2.872379 7.298891 7.906317 8.179704 4.473688 5.378320 5.583035 6.865637 5.174562 4.688089 3.414532 4.674714 6.124472 4.548004 2.157739 3.870483 6.486545 5.026746 7.487902 5.998296 1.082981 3.406735 8.374785 2.152603 5.950820 6.520105 7.236287 7.528571 5.419913 4.695568 6.829304 4.064907 2.472597 4.955689 7.391310 4.963101 7.331650 6.614597 0.000000 2.870805 7.701464 8.830634 8.913634 4.391159 5.721833 5.229191 6.836533 6.592098 4.682967 3.415067 4.829719 7.606486 6.750207 3.870324 2.156236 8.605022 7.861754 7.781052 8.723857 3.405753 1.082992 9.443243 2.154202 4.770875 6.216471 6.551199 7.564510 4.834017 5.524433 7.796722 6.228330 4.954377 2.470864 9.449301 8.210633 7.160756 9.640299 4.298372 0.000000 10.750621 3.136793 2.100632 2.155175 6.117609 5.270955 6.686476 4.479052 4.886747 7.764088 8.242802 5.629518 5.178455 4.813363 8.177543 9.037131 5.399333 5.048763 3.144047 5.341365 8.888739 9.691576 1.079457 9.603919 7.158834 6.688718 5.169368 4.635066 8.660844 7.599766 5.610063 5.004560 7.773700 9.324428 5.970715 5.396337 4.173377 5.878494 9.065293 10.424417 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700117 0.1392506 0.1275682 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.55D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78486370656 -1413.78486371 1 1.408482963263e+03 -7.510858449786e+03 2.587294329895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 5.0273 246.62 0.0209 0.000 85 89 -0.11456 85 90 0.21839 85 91 -0.11757 86 90 0.14997 88 89 0.49846 88 90 0.22229 88 91 0.21662 88 92 0.16810 -1413.60011418 2 Singlet-A 5.2354 236.82 0.0035 0.000 85 89 0.17820 86 89 -0.27512 86 91 0.30011 87 89 0.22016 87 90 0.26536 87 92 -0.29270 88 91 -0.14229 88 92 -0.18399 3 Singlet-A 5.3829 230.33 0.0715 0.000 86 89 0.16248 88 89 0.43747 88 90 -0.36185 88 91 -0.32701 4 Singlet-A 5.5192 224.64 0.0887 0.000 85 89 -0.15153 88 90 0.47248 88 91 -0.44459 5 Singlet-A 5.5907 221.77 0.0218 0.000 87 89 0.25313 88 90 -0.13897 88 91 -0.25072 88 92 0.56802 6 Singlet-A 5.6477 219.53 0.0303 0.000 85 90 -0.10111 86 89 0.20428 87 89 0.56154 87 90 -0.18845 87 92 0.15245 88 90 0.10290 88 92 -0.17064 7 Singlet-A 5.7969 213.88 0.0083 0.000 86 89 0.26879 87 90 0.48220 87 91 -0.26549 87 92 0.18102 88 93 0.18125 8 Singlet-A 5.8031 213.65 0.0132 0.000 86 89 -0.19923 87 90 -0.16548 87 91 -0.11783 87 92 -0.11223 87 93 0.16304 88 93 0.52287 88 94 -0.21011 88 95 0.17934 9 Singlet-A 5.8209 213.00 0.0249 0.000 85 89 0.13218 85 91 0.10197 86 89 -0.10060 86 90 -0.24656 86 91 -0.13285 87 90 0.21176 87 91 0.46370 87 92 0.22061 88 93 0.11742 88 95 0.10865 10 Singlet-A 5.8443 212.15 0.0043 0.000 87 93 0.13497 88 93 0.28796 88 94 0.42913 88 95 -0.37868 88 97 0.10717 PT30015.200S Wed Jul 14 03:24:38 2021 GINC-CIBELES2-154 PAULAPLA 14-Jul-2021 0 Electronic spectrum fenbuconazole CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7848637 RMSD=3.790e-09 PG=C01 [X(C19H17Cl1N4)] 0 4.9579944157 -1.7986766857 -1.8945317245 0 -3.3508718355 0.1118698178 -0.6528139076 0 -3.9327986082 1.3108773232 -0.3739602171 0 -3.9955539563 0.8991048084 -2.5932178963 0 -0.0645264236 -1.174845648 -1.621845054 0 -1.2143912673 -0.403615044 0.6054709854 0 -0.7442539493 -1.3262031797 1.7773509129 0 -2.7405785669 -0.693473851 0.3914310568 0 -0.9883913463 1.086802625 0.8908454095 0 0.6673656105 -1.0596274332 2.3314292908 0 1.7761347128 -1.242881957 1.3214722267 0 -0.5332674871 -0.8162122668 -0.6314859669 0 -1.4532274751 1.624499449 2.0966090793 0 -0.3621051849 1.9316303086 -0.0264571431 0 2.4489211697 -0.1424355805 0.7834930644 0 2.1176488788 -2.5207674823 0.8639088222 0 -1.2876880646 2.9769518828 2.3796165021 0 -0.1972450315 3.2884171227 0.2554893217 0 -3.3973955916 -0.1112502757 -1.9812238256 0 -0.6571834176 3.8156455936 1.459246906 0 3.4254312078 -0.3003177072 -0.1988734123 0 3.088870173 -2.7018506816 -0.1160224334 0 -4.3023733772 1.7403170981 -1.5663534745 0 3.7275107561 -1.5821027283 -0.6409196395 0 -0.8230052618 -2.3639369707 1.4416552195 0 -1.4620104763 -1.2029546619 2.5917897894 0 -2.8829750188 -1.7453847222 0.1427458986 0 -3.2674155593 -0.4774245803 1.3188467562 0 0.8150243425 -1.7516431989 3.1665941028 0 0.7124496152 -0.0504614453 2.7458678012 0 -1.9525515831 0.9904748015 2.8202403153 0 0.0050726801 1.54094024 -0.968018567 0 2.1980155303 0.8570234897 1.1203335876 0 1.6104255479 -3.3906360864 1.2686707464 0 -1.6537807793 3.3761581874 3.3191629388 0 0.2920125917 3.9288440227 -0.4701336445 0 -2.9933650822 -1.0003955841 -2.4390502625 0 -0.5287009507 4.8696395506 1.6798163078 0 3.9341261706 0.5604061271 -0.6150843365 0 3.3417105791 -3.6943993267 -0.4678626963 0 -4.8123082064 2.6823045086 -1.6999708275 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF17/ #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 fenbuconazole CONF17 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 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1241 A 1097 A 1097 1596 1241 88 88 2101.3511299376 41 41 41 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 -0.0510284638 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.615643 0.000000 9.540842 1.361623 0.000000 9.377218 2.191009 2.258008 0.000000 5.068455 3.659880 4.764406 4.549485 0.000000 6.804010 2.532500 3.359838 4.434361 2.622579 0.000000 6.798646 3.842943 4.663598 5.884286 3.469794 1.563810 0.000000 8.106487 1.453095 2.454513 3.608240 3.383231 1.568145 2.511261 0.000000 7.172435 2.985748 3.212394 4.606187 3.504596 1.534229 2.582265 2.547344 0.000000 6.067490 5.140462 5.839515 7.059150 4.022104 2.636341 1.539719 3.938495 3.069849 0.000000 4.558050 5.658565 6.479822 7.295567 3.472143 3.187518 2.562641 4.644085 3.640807 1.510948 0.000000 5.719657 2.966595 4.018413 4.333374 1.152886 1.471132 2.471255 2.435908 2.479132 3.206187 3.054412 0.000000 8.291629 3.667210 3.514306 5.383688 4.857131 2.528593 3.051428 3.152444 1.399663 3.428789 4.387652 3.774374 0.000000 6.760795 3.554796 3.640871 4.566872 3.504855 2.564975 3.743426 3.566923 1.395497 3.945512 4.057895 2.818864 2.406717 0.000000 4.026214 5.980405 6.646666 7.349710 3.628904 3.676923 3.547594 5.233380 3.652077 2.532052 1.397514 3.368915 4.480301 3.586034 0.000000 4.024670 6.255873 7.267856 7.811434 3.571046 3.956212 3.232932 5.211968 4.760543 2.528214 1.399638 3.488420 5.608382 5.173565 2.402638 0.000000 8.948940 4.654144 4.165885 6.031506 5.894509 3.818533 4.378948 4.419932 2.424599 4.485368 5.321060 4.901427 1.391626 2.781832 5.122542 6.642184 0.000000 7.554972 4.567366 4.273316 5.315176 4.843832 3.845540 4.889785 4.726783 2.424190 4.895158 5.056008 4.212792 2.781337 1.395544 4.364829 6.282956 2.407902 0.000000 8.524521 1.347820 2.211877 1.324065 3.516874 3.397348 4.758377 2.529799 3.935405 6.001723 6.241299 3.243762 4.839560 4.148188 6.467152 6.657047 5.744979 5.177025 0.000000 8.619668 5.043284 4.512667 6.006113 5.894860 4.340688 5.152415 5.080642 2.807020 5.126736 5.615044 5.083368 2.416824 2.417416 5.076508 6.942928 1.395716 1.392317 5.896280 0.000000 2.732963 6.803987 7.534597 7.889393 3.869038 4.710158 4.726963 6.206666 4.753254 3.819150 2.433117 4.015544 5.724987 4.399631 1.394110 2.787507 6.293060 5.119497 7.054324 6.029781 0.000000 2.733577 7.048081 8.091499 8.324208 3.813549 4.931582 4.491114 6.186563 5.656124 3.814525 2.432746 4.115971 6.651593 5.778096 2.787341 1.391520 7.591526 6.842506 7.229234 7.680635 2.426417 0.000000 9.919001 2.095650 1.320154 1.362434 5.143987 4.341532 5.765771 3.492200 4.177007 6.908741 7.361201 4.649299 4.642019 4.234808 7.392328 8.079586 5.117448 4.750558 2.102238 5.171910 8.108832 8.744529 0.000000 1.769898 7.278268 8.192737 8.343476 3.937971 5.231130 5.090206 6.609961 5.631083 4.297944 2.788175 4.329077 6.679552 5.426679 2.395075 2.395257 7.420299 6.318957 7.397575 7.264429 1.389111 1.391838 8.739219 0.000000 6.698479 4.111755 5.145049 6.082163 3.372575 2.166852 1.093519 2.751455 3.498335 2.171204 2.833150 2.603328 4.090693 4.562859 4.009208 3.000972 5.442499 5.809275 4.839234 6.181832 4.999907 4.224135 6.164335 5.065134 0.000000 7.854835 3.977941 4.606497 6.141808 4.439422 2.155394 1.092554 2.595358 2.891456 2.150017 3.478633 3.376631 2.870501 4.229732 4.437344 4.187620 4.188917 5.218271 5.084288 5.207374 5.699968 5.503585 5.832724 6.125789 1.754713 0.000000 8.101490 2.073942 3.272591 3.964424 3.373863 2.190578 2.724293 1.090247 3.488608 4.226762 4.832102 2.642711 4.149443 4.461374 5.604384 5.111510 5.463423 5.706577 2.728786 6.132893 6.480811 6.053489 4.133501 6.658777 2.512618 2.882913 0.000000 8.929103 2.059534 2.550756 4.210614 4.403699 2.174687 2.701295 1.088271 2.797131 4.104484 5.101307 3.375521 2.883449 4.006771 5.751115 5.777641 4.120348 4.973755 3.322867 5.026278 6.865059 6.885440 3.783371 7.347788 3.090170 2.325138 1.771646 0.000000 6.540750 5.951071 6.667562 7.958867 4.902597 3.534835 2.131278 4.632879 4.060556 1.094618 2.141739 4.137431 4.205731 5.014750 3.307316 2.755130 5.234534 5.907743 6.850942 6.006424 4.499660 4.104734 7.796303 4.796716 2.456310 2.411710 4.776913 4.658768 0.000000 6.527956 5.299808 5.758898 7.181421 4.576554 2.901505 2.165070 4.228503 2.761763 1.091883 2.140606 3.680313 2.813750 3.573394 2.621966 3.408631 3.646906 4.263524 6.264177 4.298613 4.011757 4.568113 6.852050 4.786110 3.067696 2.465818 4.751430 4.249472 1.755435 0.000000 8.818395 3.845693 3.771863 5.786859 5.290120 2.719112 2.813290 3.058723 2.159039 3.362413 4.597531 4.146432 1.083953 3.393962 4.980441 5.720366 2.140627 3.865176 5.133754 3.392915 6.301102 6.904407 5.032507 7.131682 3.798480 2.259193 3.939491 2.477454 3.911349 2.862047 0.000000 6.045073 3.661142 3.989068 4.365574 2.794249 2.782851 4.039685 3.792006 2.156058 4.252992 4.015980 2.441154 3.394932 1.083511 3.445859 4.931167 3.865232 2.142797 3.915751 3.391826 3.959882 5.313848 4.353372 4.870004 4.662650 4.727952 4.513818 4.473559 5.347163 4.101938 4.299559 0.000000 4.874386 5.872773 6.326593 7.221671 4.094769 3.674073 3.722244 5.227337 3.202913 2.735542 2.151289 3.650821 3.856645 3.004018 1.084128 3.388463 4.269663 3.520924 6.470382 4.125587 2.141564 3.871406 7.088974 3.375012 4.427686 4.450223 5.791776 5.629485 3.592351 2.381763 4.487171 3.104506 0.000000 4.873028 6.369782 7.451832 8.046308 4.008774 4.164339 3.172563 5.193792 5.190767 2.729912 2.154784 3.851451 5.934900 5.821920 3.389584 1.085255 7.083745 6.993137 6.811348 7.557041 3.872725 2.139532 8.326178 3.376297 2.646813 3.997056 4.915812 5.681783 2.630793 3.761016 5.856305 5.648042 4.290673 0.000000 9.883173 5.414083 4.806086 6.824657 6.902965 4.673743 5.031563 5.129781 3.403031 5.102895 6.090207 5.868488 2.145499 3.866298 5.970116 7.417930 1.084499 3.393419 6.579993 2.155375 7.189677 8.440108 5.793038 8.320150 6.096221 4.640487 6.150670 4.631974 5.693209 4.203503 2.455539 4.949722 5.100708 7.787751 0.000000 7.523615 5.279514 4.971119 5.663041 5.244159 4.711303 5.808662 5.595063 3.401308 5.733628 5.670910 4.818992 3.865752 2.147925 4.774846 6.834479 3.394500 1.084458 5.676045 2.153206 5.270456 7.205131 5.205740 6.496334 6.670629 6.227947 6.530929 5.940133 6.765151 5.133644 4.949610 2.456076 3.949495 7.637830 4.295386 0.000000 8.009861 2.134382 3.238690 2.153196 3.045711 3.576312 4.789853 2.858273 4.411861 6.013479 6.078524 3.058315 5.462079 4.619622 6.382739 6.272442 6.476741 5.785564 1.078622 6.621836 6.834431 6.729413 3.160160 6.981535 4.650761 5.262645 2.689399 3.803997 6.818464 6.443509 5.719003 4.196779 6.562747 6.376153 7.355660 6.242415 0.000000 9.345921 6.003514 5.335791 6.785502 6.903059 5.425090 6.200358 6.123771 3.891484 6.083698 6.542446 6.137675 3.399912 3.401620 5.898349 7.892211 2.155933 2.153795 6.814828 1.084464 6.774444 8.581336 5.879701 8.070076 7.243477 6.211213 7.187749 6.018468 6.917911 5.185009 4.286705 4.286745 4.883553 8.542661 2.486714 2.486152 7.582674 0.000000 2.872379 7.298891 7.906317 8.179704 4.473688 5.378320 5.583035 6.865637 5.174562 4.688089 3.414532 4.674714 6.124472 4.548004 2.157739 3.870483 6.486545 5.026746 7.487902 5.998296 1.082981 3.406735 8.374785 2.152603 5.950820 6.520105 7.236287 7.528571 5.419913 4.695568 6.829304 4.064907 2.472597 4.955689 7.391310 4.963101 7.331650 6.614597 0.000000 2.870805 7.701464 8.830634 8.913634 4.391159 5.721833 5.229191 6.836533 6.592098 4.682967 3.415067 4.829719 7.606486 6.750207 3.870324 2.156236 8.605022 7.861754 7.781052 8.723857 3.405753 1.082992 9.443243 2.154202 4.770875 6.216471 6.551199 7.564510 4.834017 5.524433 7.796722 6.228330 4.954377 2.470864 9.449301 8.210633 7.160756 9.640299 4.298372 0.000000 10.750621 3.136793 2.100632 2.155175 6.117609 5.270955 6.686476 4.479052 4.886747 7.764088 8.242802 5.629518 5.178455 4.813363 8.177543 9.037131 5.399333 5.048763 3.144047 5.341365 8.888739 9.691576 1.079457 9.603919 7.158834 6.688718 5.169368 4.635066 8.660844 7.599766 5.610063 5.004560 7.773700 9.324428 5.970715 5.396337 4.173377 5.878494 9.065293 10.424417 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700117 0.1392506 0.1275682 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= 1097 RedAO= T EigKep= 1.06D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 8.89D-07 NBFU= 1092 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= 1223 1218 1220 1221 1223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78966155458 -1413.85373601422 -0.064074459639 -1413.85371044013 0.000025574089 -1413.85402107621 -0.000310636085 -1413.85406035955 -0.000039283334 -1413.85406570458 -0.000005345031 -1413.85406669564 -0.000000991060 -1413.85406675253 -0.000000056892 -1413.85406676007 -0.000000007539 -1413.85406676051 -0.000000000443 -1413.85406676057 -0.000000000057 -1413.85406676037 0.000000000200 -1413.85406676 12 1.408167868926e+03 -7.510926822393e+03 2.587608593786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT27186.700S Wed Jul 14 03:53:02 2021 GINC-CIBELES2-154 PAULAPLA 14-Jul-2021 0 Single Point fenbuconazole CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8540668 RMSD=5.345e-09 Dipole=-0.8290332,-0.4529602,3.2520623 Quadrupole=-13.434146,15.5151288,-2.0809828,12.1046125,-6.2286777,-3.4477231 PG=C01[X(C19H17Cl1N4)] 0 4.9579944157 -1.7986766857 -1.8945317245 0 -3.3508718355 0.1118698178 -0.6528139076 0 -3.9327986082 1.3108773232 -0.3739602171 0 -3.9955539563 0.8991048084 -2.5932178963 0 -0.0645264236 -1.174845648 -1.621845054 0 -1.2143912673 -0.403615044 0.6054709854 0 -0.7442539493 -1.3262031797 1.7773509129 0 -2.7405785669 -0.693473851 0.3914310568 0 -0.9883913463 1.086802625 0.8908454095 0 0.6673656105 -1.0596274332 2.3314292908 0 1.7761347128 -1.242881957 1.3214722267 0 -0.5332674871 -0.8162122668 -0.6314859669 0 -1.4532274751 1.624499449 2.0966090793 0 -0.3621051849 1.9316303086 -0.0264571431 0 2.4489211697 -0.1424355805 0.7834930644 0 2.1176488788 -2.5207674823 0.8639088222 0 -1.2876880646 2.9769518828 2.3796165021 0 -0.1972450315 3.2884171227 0.2554893217 0 -3.3973955916 -0.1112502757 -1.9812238256 0 -0.6571834176 3.8156455936 1.459246906 0 3.4254312078 -0.3003177072 -0.1988734123 0 3.088870173 -2.7018506816 -0.1160224334 0 -4.3023733772 1.7403170981 -1.5663534745 0 3.7275107561 -1.5821027283 -0.6409196395 0 -0.8230052618 -2.3639369707 1.4416552195 0 -1.4620104763 -1.2029546619 2.5917897894 0 -2.8829750188 -1.7453847222 0.1427458986 0 -3.2674155593 -0.4774245803 1.3188467562 0 0.8150243425 -1.7516431989 3.1665941028 0 0.7124496152 -0.0504614453 2.7458678012 0 -1.9525515831 0.9904748015 2.8202403153 0 0.0050726801 1.54094024 -0.968018567 0 2.1980155303 0.8570234897 1.1203335876 0 1.6104255479 -3.3906360864 1.2686707464 0 -1.6537807793 3.3761581874 3.3191629388 0 0.2920125917 3.9288440227 -0.4701336445 0 -2.9933650822 -1.0003955841 -2.4390502625 0 -0.5287009507 4.8696395506 1.6798163078 0 3.9341261706 0.5604061271 -0.6150843365 0 3.3417105791 -3.6943993267 -0.4678626963 0 -4.8123082064 2.6823045086 -1.6999708275