Gaussian 16 GINC-CIBELES17 PAULAPLA Optimization cyproconazole_RS CONF1 octanol EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 77 77 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H18ClN3O)] C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 273.6329999999998 0 1 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2507957/Gau-22396.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2507957/" chk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/octanol/CONF1/o #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 cyproconazole_RS CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.733 1.4052 0.9704 1.3358 1.4452 1.3315 1.3107 1.3138 1.3439 1.4992 1.4969 1.514 1.0854 1.4971 1.084 1.0831 1.0828 1.0842 1.5475 1.5264 1.0968 1.5449 1.5259 1.0906 1.0907 1.0906 1.0897 1.0884 1.3938 1.3895 1.3852 1.0834 1.3881 1.0811 1.3859 1.0817 1.3834 1.0818 1.0787 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.6875 120.4617 109.6135 129.687 102.9564 102.7797 121.4136 115.7016 119.0957 115.422 114.5141 118.3022 118.2775 117.5441 118.569 113.9456 118.4367 117.8878 118.5387 117.663 113.9895 112.2547 110.2289 107.8675 111.4139 107.2067 107.65 106.9231 109.499 111.4025 110.0611 110.2096 108.7339 111.9498 112.2271 109.888 107.8549 107.474 107.219 111.0694 108.777 107.3868 110.1459 111.7253 107.6049 120.5522 121.3438 118.1027 121.4557 120.7353 117.8089 121.253 120.3979 118.347 119.1277 120.1001 120.7721 119.3559 119.973 120.6711 110.146 123.0226 126.8297 119.5762 119.7218 120.702 114.4988 121.915 123.586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 -164.6512 -45.4353 74.8785 175.3905 0.4699 -57.3669 64.02 -179.7992 116.4115 -122.2016 -6.0208 -0.7786 179.6564 -175.0872 5.3478 -0.0196 179.8219 0.7088 -179.7469 -0.4292 179.7323 0.5866 -143.815 147.047 2.6454 140.0765 -3.9882 -2.1325 -146.1972 90.3958 -144.7694 -27.4919 161.0343 -74.1309 43.1466 -56.4309 68.4039 -174.3186 -143.3644 0.4976 0.2657 144.1277 63.1223 -55.7294 -175.6485 -61.057 -179.9087 60.1722 -178.5986 62.5497 -57.3694 -62.3816 176.1658 56.9632 62.933 -58.5196 -177.7222 -179.7938 58.7536 -60.449 70.9788 -49.6025 -169.1386 -171.7597 67.659 -51.8771 -50.95 -171.5312 68.9326 -177.0096 2.5738 64.4721 -115.9446 -56.2462 123.3371 179.1303 -0.9489 -0.4662 179.4545 -179.1279 1.4143 0.4653 -178.9925 0.0367 -179.8011 -179.8863 0.2759 -0.0362 179.93 179.4324 -0.6015 -179.6095 0.4101 0.2271 -179.7532 179.6087 -0.411 -0.3572 179.6231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1722.4245502391 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.03D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.33D-07 NBFU= 554 Berny optimization. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00333 0.00419 0.00538 0.00635 0.00879 0.01515 0.01557 0.01660 0.01960 0.02223 0.02239 0.02243 0.02258 0.02275 0.02280 0.02287 0.02293 0.02343 0.02620 0.02647 0.02834 0.03154 0.03169 0.03570 0.03648 0.03998 0.04417 0.04803 0.04995 0.05242 0.05342 0.05458 0.05500 0.05686 0.06969 0.07946 0.09550 0.09931 0.10552 0.10584 0.13026 0.14917 0.15479 0.15902 0.15983 0.16000 0.16000 0.16001 0.16002 0.16005 0.16011 0.16047 0.16405 0.16926 0.17322 0.17366 0.18485 0.19352 0.20248 0.22013 0.23265 0.23456 0.24087 0.24991 0.25034 0.25601 0.26692 0.27575 0.28212 0.28761 0.29349 0.29974 0.30995 0.32321 0.32766 0.34013 0.34524 0.34746 0.34784 0.34826 0.34911 0.35353 0.35424 0.35495 0.35550 0.35591 0.35627 0.35662 0.35775 0.35796 0.35954 0.36162 0.36234 0.41076 0.42889 0.43185 0.43690 0.47110 0.47836 0.48063 0.49200 0.50115 0.53005 0.53682 0.57795 0.60089 0.63919 -6.28712826e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.34247 2.70373 1.83752 2.57259 2.75825 2.53644 2.50131 2.50934 2.56630 2.85312 2.85057 2.87354 2.05085 2.85488 2.05006 2.04940 2.04887 2.05090 2.94525 2.90168 2.07039 2.93132 2.90179 2.06507 2.06486 2.06525 2.05658 2.05721 2.64630 2.63601 2.62962 2.04853 2.63628 2.04464 2.62910 2.04645 2.62369 2.04666 2.03830 2.03966 1.89314 2.10540 1.90831 2.26598 1.79749 1.79932 2.11854 2.02487 2.07943 2.02117 1.99049 2.05391 2.06460 2.04926 2.06820 1.99742 2.06572 2.04980 2.06713 2.05125 1.99811 1.96289 1.92661 1.88240 1.93624 1.86172 1.89066 1.86065 1.89959 1.94290 1.92615 1.92833 1.90584 1.93597 1.95281 1.91643 1.88619 1.88519 1.88521 1.94649 1.88947 1.87237 1.91252 1.93917 1.90244 2.09821 2.11851 2.06645 2.11737 2.09979 2.06603 2.11501 2.09161 2.07654 2.07382 2.10456 2.10480 2.07671 2.10199 2.10449 1.92435 2.14320 2.21563 2.08136 2.08482 2.11701 1.99524 2.12802 2.15992 -2.83824 -0.76066 1.34079 3.06736 0.00717 -1.06370 1.04166 3.09236 1.97782 -2.20000 -0.14931 -0.01210 3.13070 -3.06246 0.08034 -0.00006 3.13762 0.01124 -3.13163 -0.00693 3.13866 0.01052 -2.50965 2.55841 0.03823 2.44715 -0.06944 -0.03089 -2.54748 1.57295 -2.53752 -0.47504 2.80848 -1.30200 0.76049 -0.98565 1.18707 -3.03363 -2.51602 0.00529 0.00241 2.52371 1.11018 -0.95001 -3.05952 -1.05721 -3.11740 1.05627 -3.11277 1.11022 -0.99929 -1.08493 3.09055 0.99743 1.10297 -1.00473 -3.09785 3.14084 1.03314 -1.05998 1.20415 -0.88765 -2.99098 -3.04290 1.14848 -0.95485 -0.92001 -3.01182 1.16804 -3.13385 0.00269 1.08548 -2.06117 -1.03609 2.10045 3.13770 -0.00475 0.00101 -3.14144 -3.13617 0.01321 0.00046 -3.13335 -0.00229 3.14147 3.14015 0.00072 -0.00060 -3.14073 3.13328 -0.00685 -3.13950 0.00214 -0.00008 3.14157 3.14092 -0.00072 -0.00214 3.13940 -0.00002 -0.00003 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 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-0.00004 -0.00004 -0.00013 -0.00010 0.00000 -0.00004 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00000 -0.00004 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00007 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00003 0.00001 0.00003 0.00000 -0.00005 -0.00005 0.00001 0.00003 0.00000 -0.00004 0.00005 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00009 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00025 -0.00027 -0.00024 -0.00021 0.00014 0.00008 0.00004 0.00013 -0.00036 -0.00039 -0.00030 0.00001 -0.00001 0.00040 0.00038 -0.00025 0.00000 -0.00015 -0.00013 0.00026 0.00000 -0.00000 0.00005 -0.00002 0.00003 -0.00005 -0.00001 -0.00006 -0.00003 0.00000 -0.00002 0.00006 0.00002 -0.00001 0.00007 0.00003 0.00000 0.00009 0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00004 -0.00009 -0.00006 -0.00009 -0.00010 -0.00007 -0.00011 -0.00010 -0.00009 -0.00016 -0.00009 -0.00009 -0.00016 -0.00012 -0.00012 -0.00019 0.00021 0.00022 0.00020 0.00022 0.00025 0.00026 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.34234 2.70363 1.83752 2.57254 2.75826 2.53648 2.50134 2.50931 2.56631 2.85312 2.85056 2.87350 2.05085 2.85486 2.05007 2.04940 2.04887 2.05090 2.94526 2.90168 2.07038 2.93135 2.90178 2.06506 2.06485 2.06523 2.05656 2.05720 2.64626 2.63601 2.62960 2.04853 2.63624 2.04464 2.62908 2.04645 2.62370 2.04666 2.03830 2.03965 1.89313 2.10544 1.90830 2.26591 1.79750 1.79932 2.11857 2.02484 2.07946 2.02116 1.99049 2.05393 2.06461 2.04929 2.06823 1.99738 2.06574 2.04981 2.06716 2.05125 1.99806 1.96285 1.92662 1.88242 1.93624 1.86168 1.89071 1.86065 1.89962 1.94291 1.92612 1.92832 1.90584 1.93592 1.95280 1.91643 1.88620 1.88521 1.88524 1.94648 1.88949 1.87234 1.91249 1.93914 1.90252 2.09822 2.11849 2.06647 2.11736 2.09979 2.06603 2.11500 2.09162 2.07654 2.07384 2.10457 2.10478 2.07672 2.10201 2.10446 1.92435 2.14317 2.21566 2.08137 2.08483 2.11699 1.99522 2.12802 2.15994 -2.83849 -0.76093 1.34055 3.06715 0.00731 -1.06362 1.04171 3.09249 1.97747 -2.20039 -0.14961 -0.01209 3.13069 -3.06206 0.08072 -0.00031 3.13762 0.01109 -3.13176 -0.00667 3.13866 0.01052 -2.50960 2.55839 0.03826 2.44711 -0.06945 -0.03095 -2.54751 1.57295 -2.53755 -0.47498 2.80849 -1.30201 0.76056 -0.98562 1.18707 -3.03355 -2.51599 0.00529 0.00242 2.52369 1.11017 -0.95004 -3.05953 -1.05720 -3.11741 1.05628 -3.11280 1.11017 -0.99932 -1.08497 3.09055 0.99739 1.10289 -1.00478 -3.09794 3.14074 1.03307 -1.06009 1.20406 -0.88774 -2.99114 -3.04299 1.14839 -0.95501 -0.92014 -3.01194 1.16785 -3.13365 0.00290 1.08568 -2.06095 -1.03584 2.10071 3.13770 -0.00473 0.00100 -3.14143 -3.13618 0.01321 0.00046 -3.13333 -0.00228 3.14148 3.14013 0.00071 -0.00060 -3.14072 3.13326 -0.00686 -3.13950 0.00214 -0.00007 3.14156 3.14091 -0.00072 -0.00216 3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000798 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.761901e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7688 1.4308 0.9724 1.3614 1.4596 1.3422 1.3236 1.3279 1.358 1.5098 1.5085 1.5206 1.0853 1.5107 1.0848 1.0845 1.0842 1.0853 1.5586 1.5355 1.0956 1.5512 1.5356 1.0928 1.0927 1.0929 1.0883 1.0886 1.4004 1.3949 1.3915 1.084 1.3951 1.082 1.3913 1.0829 1.3884 1.083 1.0786 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.4692 120.6304 109.3379 129.8308 102.9885 103.0933 121.3835 116.0165 119.1428 115.8044 114.0468 117.6804 118.2931 117.4142 118.4993 114.444 118.3568 117.4449 118.4378 117.5278 114.4832 112.4655 110.3865 107.8533 110.9383 106.6689 108.3268 106.6073 108.8384 111.3199 110.3601 110.4851 109.1964 110.9227 111.8877 109.8032 108.0705 108.0135 108.0146 111.5255 108.2588 107.279 109.5794 111.106 109.0016 120.2186 121.3818 118.399 121.3163 120.309 118.3747 121.1812 119.8402 118.9771 118.8211 120.5824 120.5964 118.9867 120.4351 120.5782 110.2571 122.7964 126.9464 119.2532 119.4512 121.2956 114.3186 121.9264 123.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 -162.6193 -43.5826 76.8215 175.747 0.4108 -60.9454 59.6829 177.1789 113.3208 -126.0509 -8.5549 -0.6935 179.376 -175.4662 4.6033 -0.0033 179.7722 0.644 -179.4291 -0.3971 179.8321 0.603 -143.7924 146.5861 2.1906 140.2115 -3.9784 -1.7699 -145.9598 90.1235 -145.3894 -27.2176 160.9139 -74.5989 43.5728 -56.4733 68.0139 -173.8144 -144.1571 0.3031 0.1378 144.598 63.6088 -54.4315 -175.2977 -60.5737 -178.614 60.5198 -178.3489 63.6109 -57.2553 -62.1621 177.0757 57.1487 63.1956 -57.5665 -177.4935 179.9567 59.1945 -60.7325 68.993 -50.8588 -171.3705 -174.3453 65.803 -54.7087 -52.7128 -172.5645 66.9238 -179.5565 0.1539 62.1932 -118.0964 -59.3637 120.3467 179.7768 -0.2724 0.0578 -179.9914 -179.6891 0.7566 0.0264 -179.5278 -0.1311 179.9932 179.9171 0.0415 -0.0346 -179.9506 179.5234 -0.3926 -179.8802 0.1228 -0.0046 179.9984 179.9616 -0.0414 -0.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461257487 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.694388 0.000000 6.369061 2.971106 0.000000 6.667669 2.837101 1.335846 0.000000 6.218940 4.797241 2.168890 2.232637 0.000000 8.237378 2.909984 4.355887 4.920097 6.518502 0.000000 9.031275 4.057762 4.619523 5.402650 6.719885 1.499242 0.000000 9.200405 4.386536 5.654978 6.343629 7.797374 1.496925 1.497065 0.000000 6.748818 2.373853 3.814067 4.445085 5.849961 1.514046 2.627982 2.595630 0.000000 6.046043 1.405185 2.465900 2.963863 4.428147 2.541987 3.466541 3.911931 1.547480 0.000000 6.643263 2.880412 4.999949 5.408609 6.897096 2.494072 3.827921 3.226326 1.526394 2.539560 0.000000 6.686983 2.410526 1.445173 2.414626 3.580342 2.967538 3.230868 4.218816 2.534105 1.544937 3.897615 0.000000 4.520276 2.422384 2.824398 3.312266 4.203756 3.876573 4.762496 5.085331 2.520844 1.525935 2.995426 2.495920 0.000000 3.985466 3.719705 3.316681 4.146092 4.390054 4.498796 5.090339 5.452243 3.116877 2.536459 3.680029 3.014352 1.393850 0.000000 3.989388 2.764754 3.569148 3.582874 4.498124 4.889959 5.955868 6.160204 3.573823 2.542681 3.588186 3.604458 1.389549 2.387123 0.000000 2.700961 4.844776 4.320357 5.016021 4.837540 5.837414 6.448255 6.735239 4.401789 3.820230 4.688029 4.306038 2.424200 1.385212 2.771628 0.000000 2.700858 4.151482 4.518906 4.557886 4.936094 6.147642 7.158131 7.326085 4.739696 3.824826 4.616106 4.741941 2.420543 2.766640 1.388084 2.406796 0.000000 6.085260 4.213957 1.331533 2.179818 1.313806 5.475429 5.568996 6.662321 4.820957 3.545425 5.997077 2.513800 3.460764 3.502467 4.135677 4.196961 4.742180 0.000000 1.733018 5.005422 4.824261 5.179472 5.084096 6.538687 7.358600 7.566357 5.066919 4.313100 5.078329 5.014669 2.787278 2.389268 2.392392 1.385937 1.383448 4.757956 0.000000 6.547129 4.053367 2.070618 1.310671 1.343879 6.168910 6.566752 7.563832 5.591537 4.078606 6.523907 3.454846 4.058794 4.659130 4.135890 5.245082 4.782185 2.076825 5.288502 0.000000 8.704669 2.639735 4.529707 4.810482 6.671027 1.085439 2.199410 2.194078 2.198697 2.822643 2.862952 3.303250 4.259127 5.132463 5.055998 6.455367 6.395678 5.774329 6.987964 6.113116 0.000000 8.632505 4.431967 4.387342 5.386213 6.362300 2.228004 1.084042 2.217496 2.822644 3.533232 4.160664 3.048563 4.613033 4.656582 5.925938 5.967228 7.011925 5.123349 7.019484 6.426251 3.099066 0.000000 9.890720 4.483980 4.909405 5.573507 6.955537 2.226971 1.083104 2.228262 3.523823 4.123010 4.707032 3.660025 5.525115 5.947181 6.662268 7.322721 7.920738 5.881539 8.197054 6.731316 2.483611 1.816961 0.000000 10.152639 4.983393 6.490094 7.056551 8.652672 2.226419 2.227684 1.082807 3.484941 4.751841 3.872522 5.085412 5.994134 6.468317 6.972092 7.748612 8.178770 7.565299 8.512765 8.317530 2.478925 3.102367 2.532341 0.000000 8.919091 4.921199 6.080293 6.885457 8.157229 2.221396 2.218984 1.084219 2.765563 4.233417 3.189233 4.642353 5.149924 5.291003 6.257819 6.469132 7.288532 6.966709 7.372369 8.047160 3.088964 2.501743 3.106392 1.817313 0.000000 6.529530 3.305126 4.029507 4.915519 5.950793 2.124691 2.698984 2.730695 1.096800 2.145190 2.132619 2.751534 2.699235 2.761402 3.937142 4.010780 4.902143 4.799658 4.922820 5.938322 3.067757 2.496912 3.727283 3.766886 2.548175 0.000000 7.098162 2.608543 5.238044 5.386470 7.118172 2.783657 4.263277 3.656216 2.182608 2.831553 1.090597 4.248341 3.421112 4.389442 3.705698 5.366813 4.819564 6.353768 5.539960 6.544028 2.722768 4.792669 4.972481 4.076759 3.857426 3.060645 0.000000 5.691259 3.269616 5.142063 5.552260 6.818644 3.458892 4.698748 4.187945 2.186111 2.801002 1.090709 4.231382 2.655067 3.192929 3.043896 3.952413 3.831699 5.983528 4.220239 6.526584 3.875015 4.850971 5.628472 4.901278 3.985623 2.485338 1.763089 0.000000 7.363958 3.874984 5.904886 6.402556 7.853912 2.709675 3.875316 2.898837 2.156857 3.484751 1.090647 4.685834 3.969260 4.434766 4.619395 5.394561 5.549120 6.875643 5.882380 7.537973 3.185404 4.241366 4.788243 3.427908 2.626658 2.461632 1.758760 1.755974 0.000000 7.752380 2.598711 2.071162 2.732381 4.160979 2.681739 2.737925 3.897465 2.834896 2.175740 4.233134 1.089676 3.445131 4.063797 4.464513 5.381355 5.693588 3.200557 6.066003 3.871777 2.814729 2.787300 2.879000 4.617179 4.538266 3.212868 4.442207 4.794060 4.921281 0.000000 6.669773 3.353897 2.052608 3.284443 3.886869 3.200302 3.109401 4.158913 2.732070 2.194606 4.173979 1.088403 2.829051 2.829837 4.120242 4.101961 5.086568 2.622996 5.067909 4.109562 3.820201 2.570816 3.659863 5.128873 4.396092 2.504240 4.755135 4.444867 4.807531 1.757678 0.000000 6.723311 0.970353 2.538520 2.035706 4.130865 3.688660 4.652407 5.185205 3.217954 1.946765 3.822799 2.463319 2.710759 3.994183 2.857647 5.026630 4.173859 3.760183 5.086557 3.225860 3.362758 4.955989 4.945383 5.775762 5.766255 4.043263 3.540419 4.105426 4.835167 2.641676 3.515507 0.000000 4.820606 4.112980 3.413835 4.492224 4.644500 4.217071 4.518489 4.976573 3.009668 2.750067 3.850157 2.862143 2.158750 1.083426 3.379853 2.119651 3.849696 3.542246 3.359320 5.061016 5.012044 3.909807 5.397923 6.041701 4.744206 2.340785 4.700357 3.563461 4.430377 3.834904 2.305838 4.450114 0.000000 4.827055 2.400173 3.845655 3.517652 4.831302 4.932135 6.127332 6.282071 3.808248 2.755543 3.682246 3.898668 2.149426 3.376191 1.081139 3.852486 2.126205 4.611527 3.362786 4.169003 4.864480 6.275426 6.729829 6.970087 6.518490 4.425346 3.475609 3.311715 4.748827 4.564281 4.628336 2.407446 4.289563 0.000000 2.853842 5.811840 5.010628 5.840167 5.365506 6.490687 6.930459 7.233647 5.105195 4.678860 5.445328 4.982061 3.400608 2.142824 3.853274 1.081669 3.389616 4.685028 2.150536 5.976840 7.214275 6.314262 7.828323 8.280023 6.853526 4.519133 6.229655 4.715929 6.020107 6.048165 4.568883 6.006257 2.433235 4.934148 0.000000 2.852976 4.761691 5.314918 5.129482 5.524990 6.982532 8.077372 8.193038 5.618415 4.686143 5.334284 5.644313 3.396424 3.848466 2.144211 3.389498 1.081847 5.536178 2.147385 5.241642 7.119289 8.001954 8.805214 8.986844 8.188351 5.880046 5.373455 4.534217 6.264709 6.538651 6.082899 4.702021 4.931535 2.441964 4.287399 0.000000 6.092612 4.872602 2.121812 3.206878 2.142134 5.662830 5.564873 6.676666 4.987041 3.945109 6.222679 2.851384 3.775291 3.420273 4.639488 4.043793 5.124041 1.078702 4.854303 3.134236 6.137802 4.928811 5.946248 7.641459 6.854638 4.726087 6.741220 6.175283 6.998007 3.579742 2.518688 4.579860 3.198690 5.283627 4.296966 6.010215 0.000000 6.974521 4.651055 3.110113 2.092143 2.138743 6.998759 7.477040 8.433590 6.445255 4.913498 7.257066 4.437059 4.852607 5.546246 4.669968 6.015845 5.211696 3.119531 5.852459 1.078911 6.823747 7.414520 7.586220 9.129169 8.961559 6.880284 7.154188 7.237145 8.302621 4.767461 5.160549 3.735614 6.046368 4.529581 6.779708 5.468442 4.148221 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4252119 0.2278621 0.1726311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.757652 0.000000 6.488997 2.975742 0.000000 6.897350 2.865145 1.361355 0.000000 6.390716 4.802791 2.190670 2.253165 0.000000 8.293532 2.938842 4.376596 4.940662 6.562338 0.000000 9.087906 4.096531 4.643690 5.415737 6.771579 1.509807 0.000000 9.257629 4.425958 5.693379 6.376438 7.864138 1.508456 1.510736 0.000000 6.797343 2.398090 3.852143 4.510566 5.913392 1.520612 2.642527 2.611854 0.000000 6.094413 1.430753 2.489600 3.037090 4.467789 2.559810 3.488245 3.940009 1.558561 0.000000 6.684703 2.887176 5.036390 5.476579 6.956039 2.509337 3.855169 3.253450 1.535505 2.548990 0.000000 6.755303 2.426213 1.459603 2.451227 3.617016 2.981761 3.249045 4.247828 2.552955 1.551189 3.917662 0.000000 4.558936 2.450014 2.877067 3.447950 4.273775 3.903753 4.791288 5.121456 2.542081 1.535563 3.014926 2.516058 0.000000 4.024246 3.753255 3.429392 4.334419 4.553656 4.507052 5.103108 5.461481 3.115810 2.546271 3.672593 3.060781 1.400360 0.000000 4.028572 2.785758 3.577545 3.685790 4.502242 4.934586 5.996796 6.218574 3.615086 2.556278 3.639448 3.607065 1.394914 2.401017 0.000000 2.732975 4.882639 4.439469 5.227950 5.026191 5.852450 6.466333 6.749100 4.408678 3.836446 4.686410 4.355564 2.433733 1.391537 2.787324 0.000000 2.733322 4.179753 4.556016 4.699276 4.977811 6.193053 7.201084 7.383147 4.779772 3.844495 4.662371 4.759828 2.430439 2.783489 1.395060 2.422813 0.000000 6.169521 4.210315 1.342224 2.205673 1.327883 5.516101 5.623770 6.727805 4.866025 3.558884 6.035341 2.538055 3.481460 3.606588 4.093848 4.305706 4.724085 0.000000 1.768759 5.033961 4.904249 5.366303 5.211024 6.562977 7.383745 7.595534 5.084132 4.325670 5.092664 5.045131 2.790177 2.395530 2.398147 1.391259 1.388398 4.803106 0.000000 6.803365 4.076694 2.101261 1.323637 1.358030 6.204735 6.599114 7.615446 5.667089 4.148494 6.600388 3.499120 4.188788 4.866908 4.221653 5.488007 4.918582 2.103461 5.495992 0.000000 8.758633 2.655457 4.525159 4.794831 6.681644 1.085262 2.212403 2.208724 2.198855 2.832891 2.867832 3.302924 4.279745 5.138806 5.093142 6.468969 6.434975 5.788116 7.008532 6.111347 0.000000 8.672728 4.461962 4.418572 5.413525 6.428515 2.231178 1.084847 2.228990 2.825886 3.541355 4.178091 3.064316 4.626281 4.657029 5.947768 5.972235 7.036063 5.188683 7.028904 6.474779 3.104405 0.000000 9.951663 4.522753 4.919198 5.557144 6.987778 2.237819 1.084497 2.240975 3.539191 4.145900 4.733568 3.673246 5.554998 5.965945 6.700585 7.346890 7.962644 5.925601 8.225035 6.734377 2.500222 1.823930 0.000000 10.212777 5.019973 6.518156 7.069680 8.705060 2.237084 2.240057 1.084215 3.501570 4.780365 3.900257 5.110022 6.031931 6.479121 7.034256 7.764188 8.240033 7.621831 8.544743 8.348917 2.496113 3.115802 2.544511 0.000000 8.962202 4.953758 6.126308 6.935415 8.238096 2.227636 2.230636 1.085289 2.774411 4.253223 3.212023 4.670780 5.177142 5.286380 6.310702 6.467954 7.338676 7.039860 7.390535 8.117454 3.097994 2.511823 3.119269 1.824466 0.000000 6.568064 3.326359 4.078387 4.994636 6.034402 2.129350 2.709682 2.747052 1.095604 2.146872 2.148506 2.771264 2.710469 2.748042 3.968416 4.006554 4.933474 4.861148 4.931250 6.032366 3.067401 2.496990 3.738375 3.784418 2.560952 0.000000 7.149984 2.587847 5.239128 5.412095 7.134902 2.782808 4.274429 3.673725 2.179542 2.825710 1.092788 4.242151 3.434774 4.383977 3.755935 5.371602 4.870145 6.355316 5.560952 6.576008 2.709818 4.794700 4.981347 4.097025 3.875354 3.066069 0.000000 5.720909 3.259530 5.175045 5.630747 6.876317 3.472726 4.725152 4.218912 2.191497 2.795153 1.092677 4.243111 2.656872 3.172988 3.080285 3.938805 3.865421 6.011912 4.222498 6.612714 3.876338 4.867543 5.653069 4.933831 4.016142 2.502307 1.768868 0.000000 7.398255 3.885788 5.948013 6.469375 7.923483 2.725875 3.906455 2.926880 2.165465 3.497418 1.092883 4.711932 3.989397 4.422801 4.672366 5.385607 5.596488 6.927499 5.893432 7.617351 3.193067 4.264892 4.818848 3.457366 2.653275 2.481330 1.768397 1.768319 0.000000 7.818109 2.605076 2.076100 2.727458 4.192886 2.669742 2.737511 3.901065 2.828556 2.173019 4.227629 1.088293 3.458839 4.097291 4.466828 5.422265 5.710632 3.234438 6.092480 3.888420 2.791439 2.792041 2.879935 4.616371 4.541087 3.209115 4.409413 4.783071 4.920278 0.000000 6.702035 3.371841 2.063849 3.319413 3.923752 3.237647 3.154565 4.215916 2.762117 2.192591 4.207426 1.088628 2.823672 2.845900 4.100976 4.118038 5.075823 2.647199 5.064888 4.153090 3.842774 2.614194 3.699297 5.183082 4.452347 2.537614 4.764572 4.465807 4.853336 1.772282 0.000000 6.816801 0.972374 2.520420 2.042524 4.113818 3.701598 4.670111 5.209675 3.237504 1.968256 3.836074 2.461793 2.751714 4.049777 2.889317 5.092269 4.220886 3.733686 5.142202 3.228410 3.361213 4.968197 4.959334 5.795856 5.788301 4.060658 3.528576 4.108179 4.849665 2.631793 3.512543 0.000000 4.864928 4.137290 3.542268 4.672102 4.838561 4.200920 4.510796 4.957701 2.983086 2.748249 3.818625 2.914769 2.160635 1.084036 3.390400 2.131964 3.867375 3.691644 3.371011 5.271513 4.996409 3.895215 5.399733 6.024035 4.709777 2.298701 4.670135 3.526750 4.392155 3.869055 2.343157 4.494578 0.000000 4.873223 2.400833 3.795701 3.540355 4.756248 4.978985 6.165412 6.347819 3.853056 2.758209 3.751157 3.871418 2.149052 3.386266 1.081976 3.869227 2.139948 4.512431 3.374706 4.163412 4.904164 6.291850 6.761898 7.042079 6.582061 4.458903 3.547950 3.366446 4.822344 4.538591 4.589197 2.403475 4.293149 0.000000 2.872538 5.855198 5.156361 6.071697 5.602945 6.503805 6.949138 7.240690 5.109719 4.700442 5.435749 5.048114 3.414960 2.154651 3.870259 1.082935 3.403434 4.839772 2.154548 6.251917 7.226990 6.323272 7.855489 8.287664 6.842472 4.513286 6.227488 4.695933 5.999328 6.104955 4.605461 6.079251 2.457775 4.952154 0.000000 2.874021 4.793787 5.334260 5.250165 5.527237 7.040220 8.129709 8.264654 5.669873 4.711696 5.397625 5.658670 3.410575 3.866534 2.156369 3.403861 1.083046 5.489617 2.151870 5.346870 7.172104 8.032554 8.855500 9.064946 8.253769 5.921059 5.445817 4.585074 6.330972 6.554721 6.068808 4.749960 4.950405 2.467906 4.297463 0.000000 6.079955 4.857645 2.129169 3.233077 2.156040 5.712085 5.642587 6.758065 5.019534 3.932762 6.243208 2.870524 3.736988 3.452880 4.539136 4.066122 5.028243 1.078624 4.807812 3.160545 6.163607 5.018226 6.023076 7.719021 6.939130 4.775017 6.729161 6.175112 7.038810 3.629052 2.542444 4.543808 3.306373 5.145991 4.375539 5.888723 0.000000 7.296256 4.684817 3.141808 2.104288 2.153626 7.031143 7.499798 8.478060 6.527364 4.995881 7.344909 4.482867 5.007495 5.776702 4.798070 6.296611 5.403156 3.146509 6.113934 1.079343 6.816501 7.455135 7.573888 9.149575 9.028255 6.980683 7.197655 7.341728 8.389768 4.779232 5.204601 3.755233 6.269963 4.565997 7.091996 5.636554 4.175049 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4093149 0.2253886 0.1686359 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1703.8106442126 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453417655 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 576 A 556 A 556 881 576 77 77 1707.8549194722 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0457877195 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 576 A 556 A 556 881 576 77 77 1705.5768207126 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455158805 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 576 A 556 A 556 881 576 77 77 1706.0891520353 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456806450 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 576 A 556 A 556 881 576 77 77 1706.7029424917 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456388626 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 576 A 556 A 556 881 576 77 77 1706.5090138562 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456216179 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 576 A 556 A 556 881 576 77 77 1706.4738375401 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456161250 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 576 A 556 A 556 881 576 77 77 1706.4943458898 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456241709 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 576 A 556 A 556 881 576 77 77 1706.5708385141 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456345879 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 576 A 556 A 556 881 576 77 77 1706.6292561611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456399473 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.57D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1281.86132293341 -1282.07048839135 -0.209165457942 -1282.35812628634 -0.287637894992 -1282.37181084913 -0.013684562784 -1282.38344843671 -0.011637587580 -1282.38386964623 -0.000421209522 -1282.38392372137 -0.000054075145 -1282.38392650390 -0.000002782524 -1282.38392672475 -0.000000220850 -1282.38392677924 -0.000000054495 -1282.38392678077 -0.000000001530 -1282.38392678130 -0.000000000524 -1282.38392678121 0.000000000083 -1282.38392678143 -0.000000000221 -1282.38392678121 0.000000000223 -1282.38392678 15 1.278263712404e+03 -6.450610805069e+03 2.167590147170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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. -1.48501343e+00 -4.38167847e-01 -1.13714206e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014808665 -0.003609390 0.001902754 0.004777408 0.002591777 -0.013883290 0.006578861 -0.006113500 0.007669195 0.007088027 0.000013275 -0.017609483 -0.011890774 0.009228099 0.004100712 -0.001777993 0.001581056 -0.005260434 0.002010448 0.007576399 0.006251428 0.005504969 -0.008702226 0.000803121 0.001415336 -0.002857674 0.002695788 -0.001787092 -0.003538528 0.011094227 -0.001280728 -0.004850819 -0.002194818 0.007558893 -0.001342738 0.005033865 -0.000654112 -0.000325452 -0.000455823 0.002659235 -0.000352649 0.004665361 0.001078056 0.000764735 -0.004518245 -0.000614961 -0.001086090 0.004805912 -0.002474698 0.000049428 -0.004544773 0.000098964 -0.004331755 0.016362048 0.007480719 0.001779584 -0.000956711 -0.007690561 0.010689240 -0.011650190 -0.001041552 0.000061268 -0.000283182 -0.000973467 0.000016624 0.000190141 0.000852873 0.000805403 -0.000158776 0.001033678 -0.000201185 -0.000559870 -0.000810771 -0.000603700 0.000301904 -0.000079305 0.001326973 -0.000242674 0.000339210 0.001684472 -0.001344149 -0.001743425 0.000383817 0.000060627 0.001427580 -0.000983074 0.000737013 -0.000531228 -0.000344047 -0.001703147 -0.001043682 -0.001045593 -0.000101545 -0.001024230 0.001582585 -0.000493309 0.001033374 0.000331082 -0.000211060 0.001247128 0.000654152 -0.000131391 -0.000986613 -0.000335024 0.000746091 -0.001100827 -0.000192321 -0.000481200 0.000222918 -0.000562307 -0.000145330 -0.000092991 0.000258103 -0.000490786 0.017609483 0.004689628 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1282.38716216825 -1282.38716360109 -0.000001432843 -1282.38716360300 -0.000000001911 -1282.38716362664 -0.000000023633 -1282.38716362718 -0.000000000538 -1282.38716362730 -0.000000000124 -1282.38716362736 -0.000000000056 -1282.38716362730 0.000000000052 -1282.38716363 8 1.277686268842e+03 -6.418529194904e+03 2.151877153431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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) PT44071.900S Sun Jul 4 00:13:04 2021 -1.47342354e+00 -5.30134122e-01 -1.18511363e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1282.3871636 4.376E-9 9.574E-6 -4.7610406,-5.5607047,10.3217453,1.6416402,6.4517777,-3.1537676 C01 [X(C15H18Cl1N3O1)] 1.4894057 -0.4523942 1.1972984 0.000019293 0.000011974 -0.000001525 0.000002241 0.000000958 0.000027682 0.000024010 0.000025691 -0.000020397 -0.000005331 -0.000018509 0.000008265 0.000003037 -0.000036827 -0.000004845 -0.000015543 -0.000006508 0.000008335 0.000000596 -0.000011913 -0.000008259 -0.000001634 0.000009893 -0.000002065 0.000013268 -0.000007887 -0.000002450 -0.000008833 0.000006440 -0.000024910 -0.000003194 -0.000016900 -0.000001595 0.000008956 -0.000006818 0.000014224 -0.000002995 -0.000002761 0.000011149 0.000002573 0.000006708 -0.000009703 -0.000009316 0.000000615 -0.000000193 -0.000004605 0.000005254 -0.000006870 0.000010578 0.000005904 -0.000001528 -0.000015107 0.000024530 -0.000013615 -0.000009241 -0.000001274 0.000011089 0.000016949 0.000019508 0.000009650 0.000000982 -0.000003861 0.000002164 0.000000869 -0.000000380 0.000000465 -0.000001282 -0.000003087 0.000001333 -0.000002949 -0.000008057 0.000003600 -0.000002187 -0.000001915 0.000001946 -0.000001704 0.000002955 -0.000001039 -0.000002140 0.000000417 0.000006029 0.000002076 0.000001869 0.000002768 -0.000005290 0.000003684 0.000001123 -0.000003408 -0.000004479 -0.000008937 -0.000008767 -0.000001386 -0.000001412 -0.000007975 -0.000007167 -0.000000091 -0.000001360 0.000004983 -0.000000339 -0.000000301 -0.000001029 0.000001133 -0.000004036 0.000004707 -0.000001308 -0.000002782 0.000001079 0.000003387 0.000009211 0.000005149 -0.000000480 0.000005341 -0.000001561 -0.000002781 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES17 PAULAPLA Optimization cyproconazole_RS CONF1 octanol EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization cyproconazole_RS CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7688 1.4308 0.9724 1.3614 1.4596 1.3422 1.3236 1.3279 1.358 1.5098 1.5085 1.5206 1.0853 1.5107 1.0848 1.0845 1.0842 1.0853 1.5586 1.5355 1.0956 1.5512 1.5356 1.0928 1.0927 1.0929 1.0883 1.0886 1.4004 1.3949 1.3915 1.084 1.3951 1.082 1.3913 1.0829 1.3884 1.083 1.0786 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.4692 120.6304 109.3379 129.8308 102.9885 103.0933 121.3835 116.0165 119.1428 115.8044 114.0468 117.6804 118.2931 117.4142 118.4993 114.444 118.3568 117.4449 118.4378 117.5278 114.4832 112.4655 110.3865 107.8533 110.9383 106.6689 108.3268 106.6073 108.8384 111.3199 110.3601 110.4851 109.1964 110.9227 111.8877 109.8032 108.0705 108.0135 108.0146 111.5255 108.2588 107.279 109.5794 111.106 109.0016 120.2186 121.3818 118.399 121.3163 120.309 118.3747 121.1812 119.8402 118.9771 118.8211 120.5824 120.5964 118.9867 120.4351 120.5782 110.2571 122.7964 126.9464 119.2532 119.4512 121.2956 114.3186 121.9264 123.7545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 -162.6193 -43.5826 76.8215 175.747 0.4108 -60.9454 59.6829 177.1789 113.3208 -126.0509 -8.5549 -0.6935 179.376 -175.4662 4.6033 -0.0033 179.7722 0.644 -179.4291 -0.3971 179.8321 0.603 -143.7924 146.5861 2.1906 140.2115 -3.9784 -1.7699 -145.9598 90.1235 -145.3894 -27.2176 160.9139 -74.5989 43.5728 -56.4733 68.0139 -173.8144 -144.1571 0.3031 0.1378 144.598 63.6088 -54.4315 -175.2977 -60.5737 -178.614 60.5198 -178.3489 63.6109 -57.2553 -62.1621 177.0757 57.1487 63.1956 -57.5665 -177.4935 179.9567 59.1945 -60.7325 68.993 -50.8588 -171.3705 -174.3453 65.803 -54.7087 -52.7128 -172.5645 66.9238 -179.5565 0.1539 62.1932 -118.0964 -59.3637 120.3467 179.7768 -0.2724 0.0578 -179.9914 -179.6891 0.7566 0.0264 -179.5278 -0.1311 179.9932 179.9171 0.0415 -0.0346 -179.9506 179.5234 -0.3926 -179.8802 0.1228 -0.0046 179.9984 179.9616 -0.0414 -0.1225 179.8745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00218 0.00284 0.00437 0.00546 0.00597 0.00748 0.00955 0.01386 0.01525 0.01666 0.01743 0.01759 0.01766 0.02134 0.02164 0.02311 0.02386 0.02554 0.02640 0.02842 0.02909 0.02966 0.03187 0.03307 0.03656 0.03873 0.04323 0.04409 0.04578 0.04663 0.04815 0.05340 0.05741 0.05790 0.05873 0.06264 0.06633 0.07325 0.07767 0.07994 0.08153 0.08467 0.10857 0.11270 0.11568 0.11648 0.11961 0.12080 0.12485 0.12750 0.13939 0.14675 0.14936 0.15140 0.15890 0.16969 0.17667 0.17857 0.18332 0.18957 0.18983 0.19721 0.20586 0.21295 0.22257 0.23361 0.23848 0.24569 0.24740 0.24955 0.25836 0.26440 0.27760 0.28859 0.29193 0.29831 0.30880 0.32262 0.33319 0.33448 0.33486 0.34311 0.34654 0.34821 0.34859 0.34923 0.35042 0.35278 0.35345 0.35425 0.35726 0.35954 0.36080 0.36671 0.36925 0.36953 0.37289 0.39685 0.40789 0.41170 0.42458 0.45738 0.46348 0.46659 0.48467 0.50423 0.50826 0.56264 Angle between quadratic step and forces= 66.85 degrees. 1 2 0.00027087 0.00000011 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.34247 2.70373 1.83752 2.57259 2.75825 2.53644 2.50131 2.50934 2.56630 2.85312 2.85057 2.87354 2.05085 2.85488 2.05006 2.04940 2.04887 2.05090 2.94525 2.90168 2.07039 2.93132 2.90179 2.06507 2.06486 2.06525 2.05658 2.05721 2.64630 2.63601 2.62962 2.04853 2.63628 2.04464 2.62910 2.04645 2.62369 2.04666 2.03830 2.03966 1.89314 2.10540 1.90831 2.26598 1.79749 1.79932 2.11854 2.02487 2.07943 2.02117 1.99049 2.05391 2.06460 2.04926 2.06820 1.99742 2.06572 2.04980 2.06713 2.05125 1.99811 1.96289 1.92661 1.88240 1.93624 1.86172 1.89066 1.86065 1.89959 1.94290 1.92615 1.92833 1.90584 1.93597 1.95281 1.91643 1.88619 1.88519 1.88521 1.94649 1.88947 1.87237 1.91252 1.93917 1.90244 2.09821 2.11851 2.06645 2.11737 2.09979 2.06603 2.11501 2.09161 2.07654 2.07382 2.10456 2.10480 2.07671 2.10199 2.10449 1.92435 2.14320 2.21563 2.08136 2.08482 2.11701 1.99524 2.12802 2.15992 -2.83824 -0.76066 1.34079 3.06736 0.00717 -1.06370 1.04166 3.09236 1.97782 -2.20000 -0.14931 -0.01210 3.13070 -3.06246 0.08034 -0.00006 3.13762 0.01124 -3.13163 -0.00693 3.13866 0.01052 -2.50965 2.55841 0.03823 2.44715 -0.06944 -0.03089 -2.54748 1.57295 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0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00004 0.00001 -0.00000 -0.00000 -0.00004 -0.00000 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00010 0.00001 0.00001 0.00004 -0.00004 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00005 -0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00000 -0.00003 -0.00007 0.00003 0.00012 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00056 -0.00061 -0.00057 -0.00062 0.00014 0.00019 0.00007 0.00020 -0.00073 -0.00085 -0.00072 -0.00004 0.00005 0.00079 0.00089 -0.00019 -0.00004 -0.00007 -0.00017 0.00017 0.00001 0.00003 0.00006 0.00003 0.00006 -0.00008 -0.00005 -0.00009 -0.00006 0.00001 0.00001 0.00006 0.00002 0.00003 0.00008 0.00002 0.00003 0.00007 0.00004 0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00004 0.00002 -0.00000 -0.00006 -0.00000 -0.00003 -0.00012 -0.00011 -0.00014 -0.00014 -0.00013 -0.00016 -0.00016 -0.00015 -0.00018 -0.00016 -0.00008 -0.00020 -0.00019 -0.00011 -0.00024 -0.00020 -0.00012 -0.00025 0.00032 0.00038 0.00031 0.00036 0.00032 0.00037 0.00005 0.00005 -0.00000 -0.00000 -0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 3.34237 2.70362 1.83752 2.57255 2.75827 2.53647 2.50131 2.50927 2.56629 2.85311 2.85056 2.87349 2.05085 2.85484 2.05007 2.04940 2.04887 2.05090 2.94530 2.90169 2.07039 2.93137 2.90176 2.06506 2.06484 2.06523 2.05655 2.05721 2.64626 2.63602 2.62962 2.04853 2.63625 2.04464 2.62907 2.04645 2.62370 2.04666 2.03830 2.03966 1.89314 2.10545 1.90829 2.26588 1.79750 1.79932 2.11858 2.02482 2.07947 2.02113 1.99050 2.05392 2.06461 2.04926 2.06824 1.99740 2.06576 2.04978 2.06718 2.05122 1.99808 1.96286 1.92661 1.88241 1.93626 1.86168 1.89069 1.86065 1.89954 1.94294 1.92613 1.92831 1.90588 1.93592 1.95280 1.91642 1.88621 1.88521 1.88524 1.94644 1.88947 1.87235 1.91245 1.93919 1.90256 2.09821 2.11850 2.06646 2.11736 2.09979 2.06603 2.11500 2.09161 2.07655 2.07382 2.10459 2.10478 2.07671 2.10202 2.10445 1.92436 2.14316 2.21567 2.08137 2.08481 2.11701 1.99523 2.12801 2.15994 -2.83881 -0.76127 1.34022 3.06675 0.00731 -1.06351 1.04173 3.09256 1.97709 -2.20086 -0.15003 -0.01214 3.13076 -3.06167 0.08123 -0.00025 3.13758 0.01117 -3.13180 -0.00676 3.13868 0.01055 -2.50959 2.55844 0.03830 2.44708 -0.06949 -0.03098 -2.54754 1.57296 -2.53751 -0.47498 2.80850 -1.30197 0.76057 -0.98562 1.18709 -3.03356 -2.51598 0.00531 0.00244 2.52373 1.11014 -0.94999 -3.05953 -1.05725 -3.11738 1.05627 -3.11284 1.11022 -0.99932 -1.08505 3.09044 0.99730 1.10283 -1.00486 -3.09801 3.14067 1.03299 -1.06016 1.20400 -0.88773 -2.99118 -3.04309 1.14836 -0.95509 -0.92022 -3.01194 1.16779 -3.13353 0.00306 1.08578 -2.06081 -1.03577 2.10082 3.13775 -0.00470 0.00101 -3.14144 -3.13622 0.01318 0.00046 -3.13333 -0.00229 3.14147 3.14015 0.00072 -0.00060 -3.14072 3.13325 -0.00686 -3.13948 0.00215 -0.00006 3.14157 3.14090 -0.00073 -0.00217 3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001208 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.526002e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7688 1.4308 0.9724 1.3614 1.4596 1.3422 1.3236 1.3279 1.358 1.5098 1.5085 1.5206 1.0853 1.5107 1.0848 1.0845 1.0842 1.0853 1.5586 1.5355 1.0956 1.5512 1.5356 1.0928 1.0927 1.0929 1.0883 1.0886 1.4004 1.3949 1.3915 1.084 1.3951 1.082 1.3913 1.0829 1.3884 1.083 1.0786 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.4692 120.6304 109.3379 129.8308 102.9885 103.0933 121.3835 116.0165 119.1428 115.8044 114.0468 117.6804 118.2931 117.4142 118.4993 114.444 118.3568 117.4449 118.4378 117.5278 114.4832 112.4655 110.3865 107.8533 110.9383 106.6689 108.3268 106.6073 108.8384 111.3199 110.3601 110.4851 109.1964 110.9227 111.8877 109.8032 108.0705 108.0135 108.0146 111.5255 108.2588 107.279 109.5794 111.106 109.0016 120.2186 121.3818 118.399 121.3163 120.309 118.3747 121.1812 119.8402 118.9771 118.8211 120.5824 120.5964 118.9867 120.4351 120.5782 110.2571 122.7964 126.9464 119.2532 119.4512 121.2956 114.3186 121.9264 123.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 -162.6193 -43.5826 76.8215 175.747 0.4108 -60.9454 59.6829 177.1789 113.3208 -126.0509 -8.5549 -0.6935 179.376 -175.4662 4.6033 -0.0033 179.7722 0.644 -179.4291 -0.3971 179.8321 0.603 -143.7924 146.5861 2.1906 140.2115 -3.9784 -1.7699 -145.9598 90.1235 -145.3894 -27.2176 160.9139 -74.5989 43.5728 -56.4733 68.0139 -173.8144 -144.1571 0.3031 0.1378 144.598 63.6088 -54.4315 -175.2977 -60.5737 -178.614 60.5198 -178.3489 63.6109 -57.2553 -62.1621 177.0757 57.1487 63.1956 -57.5665 -177.4935 179.9567 59.1945 -60.7325 68.993 -50.8588 -171.3705 -174.3453 65.803 -54.7087 -52.7128 -172.5645 66.9238 -179.5565 0.1539 62.1932 -118.0964 -59.3637 120.3467 179.7768 -0.2724 0.0578 -179.9914 -179.6891 0.7566 0.0264 -179.5278 -0.1311 179.9932 179.9171 0.0415 -0.0346 -179.9506 179.5234 -0.3926 -179.8802 0.1228 -0.0046 179.9984 179.9616 -0.0414 -0.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 576 A 556 A 556 881 576 77 77 1706.6292561611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456399473 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.757652 0.000000 6.488997 2.975742 0.000000 6.897350 2.865145 1.361355 0.000000 6.390716 4.802791 2.190670 2.253165 0.000000 8.293532 2.938842 4.376596 4.940662 6.562338 0.000000 9.087906 4.096531 4.643690 5.415737 6.771579 1.509807 0.000000 9.257629 4.425958 5.693379 6.376438 7.864138 1.508456 1.510736 0.000000 6.797343 2.398090 3.852143 4.510566 5.913392 1.520612 2.642527 2.611854 0.000000 6.094413 1.430753 2.489600 3.037090 4.467789 2.559810 3.488245 3.940009 1.558561 0.000000 6.684703 2.887176 5.036390 5.476579 6.956039 2.509337 3.855169 3.253450 1.535505 2.548990 0.000000 6.755303 2.426213 1.459603 2.451227 3.617016 2.981761 3.249045 4.247828 2.552955 1.551189 3.917662 0.000000 4.558936 2.450014 2.877067 3.447950 4.273775 3.903753 4.791288 5.121456 2.542081 1.535563 3.014926 2.516058 0.000000 4.024246 3.753255 3.429392 4.334419 4.553656 4.507052 5.103108 5.461481 3.115810 2.546271 3.672593 3.060781 1.400360 0.000000 4.028572 2.785758 3.577545 3.685790 4.502242 4.934586 5.996796 6.218574 3.615086 2.556278 3.639448 3.607065 1.394914 2.401017 0.000000 2.732975 4.882639 4.439469 5.227950 5.026191 5.852450 6.466333 6.749100 4.408678 3.836446 4.686410 4.355564 2.433733 1.391537 2.787324 0.000000 2.733322 4.179753 4.556016 4.699276 4.977811 6.193053 7.201084 7.383147 4.779772 3.844495 4.662371 4.759828 2.430439 2.783489 1.395060 2.422813 0.000000 6.169521 4.210315 1.342224 2.205673 1.327883 5.516101 5.623770 6.727805 4.866025 3.558884 6.035341 2.538055 3.481460 3.606588 4.093848 4.305706 4.724085 0.000000 1.768759 5.033961 4.904249 5.366303 5.211024 6.562977 7.383745 7.595534 5.084132 4.325670 5.092664 5.045131 2.790177 2.395530 2.398147 1.391259 1.388398 4.803106 0.000000 6.803365 4.076694 2.101261 1.323637 1.358030 6.204735 6.599114 7.615446 5.667089 4.148494 6.600388 3.499120 4.188788 4.866908 4.221653 5.488007 4.918582 2.103461 5.495992 0.000000 8.758633 2.655457 4.525159 4.794831 6.681644 1.085262 2.212403 2.208724 2.198855 2.832891 2.867832 3.302924 4.279745 5.138806 5.093142 6.468969 6.434975 5.788116 7.008532 6.111347 0.000000 8.672728 4.461962 4.418572 5.413525 6.428515 2.231178 1.084847 2.228990 2.825886 3.541355 4.178091 3.064316 4.626281 4.657029 5.947768 5.972235 7.036063 5.188683 7.028904 6.474779 3.104405 0.000000 9.951663 4.522753 4.919198 5.557144 6.987778 2.237819 1.084497 2.240975 3.539191 4.145900 4.733568 3.673246 5.554998 5.965945 6.700585 7.346890 7.962644 5.925601 8.225035 6.734377 2.500222 1.823930 0.000000 10.212777 5.019973 6.518156 7.069680 8.705060 2.237084 2.240057 1.084215 3.501570 4.780365 3.900257 5.110022 6.031931 6.479121 7.034256 7.764188 8.240033 7.621831 8.544743 8.348917 2.496113 3.115802 2.544511 0.000000 8.962202 4.953758 6.126308 6.935415 8.238096 2.227636 2.230636 1.085289 2.774411 4.253223 3.212023 4.670780 5.177142 5.286380 6.310702 6.467954 7.338676 7.039860 7.390535 8.117454 3.097994 2.511823 3.119269 1.824466 0.000000 6.568064 3.326359 4.078387 4.994636 6.034402 2.129350 2.709682 2.747052 1.095604 2.146872 2.148506 2.771264 2.710469 2.748042 3.968416 4.006554 4.933474 4.861148 4.931250 6.032366 3.067401 2.496990 3.738375 3.784418 2.560952 0.000000 7.149984 2.587847 5.239128 5.412095 7.134902 2.782808 4.274429 3.673725 2.179542 2.825710 1.092788 4.242151 3.434774 4.383977 3.755935 5.371602 4.870145 6.355316 5.560952 6.576008 2.709818 4.794700 4.981347 4.097025 3.875354 3.066069 0.000000 5.720909 3.259530 5.175045 5.630747 6.876317 3.472726 4.725152 4.218912 2.191497 2.795153 1.092677 4.243111 2.656872 3.172988 3.080285 3.938805 3.865421 6.011912 4.222498 6.612714 3.876338 4.867543 5.653069 4.933831 4.016142 2.502307 1.768868 0.000000 7.398255 3.885788 5.948013 6.469375 7.923483 2.725875 3.906455 2.926880 2.165465 3.497418 1.092883 4.711932 3.989397 4.422801 4.672366 5.385607 5.596488 6.927499 5.893432 7.617351 3.193067 4.264892 4.818848 3.457366 2.653275 2.481330 1.768397 1.768319 0.000000 7.818109 2.605076 2.076100 2.727458 4.192886 2.669742 2.737511 3.901065 2.828556 2.173019 4.227629 1.088293 3.458839 4.097291 4.466828 5.422265 5.710632 3.234438 6.092480 3.888420 2.791439 2.792041 2.879935 4.616371 4.541087 3.209115 4.409413 4.783071 4.920278 0.000000 6.702035 3.371841 2.063849 3.319413 3.923752 3.237647 3.154565 4.215916 2.762117 2.192591 4.207426 1.088628 2.823672 2.845900 4.100976 4.118038 5.075823 2.647199 5.064888 4.153090 3.842774 2.614194 3.699297 5.183082 4.452347 2.537614 4.764572 4.465807 4.853336 1.772282 0.000000 6.816801 0.972374 2.520420 2.042524 4.113818 3.701598 4.670111 5.209675 3.237504 1.968256 3.836074 2.461793 2.751714 4.049777 2.889317 5.092269 4.220886 3.733686 5.142202 3.228410 3.361213 4.968197 4.959334 5.795856 5.788301 4.060658 3.528576 4.108179 4.849665 2.631793 3.512543 0.000000 4.864928 4.137290 3.542268 4.672102 4.838561 4.200920 4.510796 4.957701 2.983086 2.748249 3.818625 2.914769 2.160635 1.084036 3.390400 2.131964 3.867375 3.691644 3.371011 5.271513 4.996409 3.895215 5.399733 6.024035 4.709777 2.298701 4.670135 3.526750 4.392155 3.869055 2.343157 4.494578 0.000000 4.873223 2.400833 3.795701 3.540355 4.756248 4.978985 6.165412 6.347819 3.853056 2.758209 3.751157 3.871418 2.149052 3.386266 1.081976 3.869227 2.139948 4.512431 3.374706 4.163412 4.904164 6.291850 6.761898 7.042079 6.582061 4.458903 3.547950 3.366446 4.822344 4.538591 4.589197 2.403475 4.293149 0.000000 2.872538 5.855198 5.156361 6.071697 5.602945 6.503805 6.949138 7.240690 5.109719 4.700442 5.435749 5.048114 3.414960 2.154651 3.870259 1.082935 3.403434 4.839772 2.154548 6.251917 7.226990 6.323272 7.855489 8.287664 6.842472 4.513286 6.227488 4.695933 5.999328 6.104955 4.605461 6.079251 2.457775 4.952154 0.000000 2.874021 4.793787 5.334260 5.250165 5.527237 7.040220 8.129709 8.264654 5.669873 4.711696 5.397625 5.658670 3.410575 3.866534 2.156369 3.403861 1.083046 5.489617 2.151870 5.346870 7.172104 8.032554 8.855500 9.064946 8.253769 5.921059 5.445817 4.585074 6.330972 6.554721 6.068808 4.749960 4.950405 2.467906 4.297463 0.000000 6.079955 4.857645 2.129169 3.233077 2.156040 5.712085 5.642587 6.758065 5.019534 3.932762 6.243208 2.870524 3.736988 3.452880 4.539136 4.066122 5.028243 1.078624 4.807812 3.160545 6.163607 5.018226 6.023076 7.719021 6.939130 4.775017 6.729161 6.175112 7.038810 3.629052 2.542444 4.543808 3.306373 5.145991 4.375539 5.888723 0.000000 7.296256 4.684817 3.141808 2.104288 2.153626 7.031143 7.499798 8.478060 6.527364 4.995881 7.344909 4.482867 5.007495 5.776702 4.798070 6.296611 5.403156 3.146509 6.113934 1.079343 6.816501 7.455135 7.573888 9.149575 9.028255 6.980683 7.197655 7.341728 8.389768 4.779232 5.204601 3.755233 6.269963 4.565997 7.091996 5.636554 4.175049 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4093149 0.2253886 0.1686359 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.57D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38716362725 -1282.38716363 1 1.277686269038e+03 -6.418529195181e+03 2.151877153513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 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= 840000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 2.23D+02 6.15D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 4.35D+01 9.66D-01. 114 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 2.93D-01 4.34D-02. 114 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.33D-03 2.82D-03. 114 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 3.79D-06 2.09D-04. 103 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 7.16D-09 9.35D-06. 34 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.05D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 1.20D-14 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 710 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.282 3.933 241.804 -1.646 12.283 267.632 343.816 3.837 257.943 -5.898 19.379 319.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45375.200S Sun Jul 4 01:00:25 2021 -1.47342421e+00 -5.30134859e-01 -1.18511357e+00 3.21281796e+02 3.93266692e+00 2.41804194e+02 -1.64647080e+00 1.22831503e+01 2.67632157e+02 -13.4019 -2.1387 -0.0016 -0.0011 0.0005 9.5506 32.5276 43.4597 44.0482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3594 43.3618 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0.0045014 0.0114275 0.1259046 -0.0158586 0.0454508 -0.014181 0.1583891 0.0488487 0.0297007 0.0462493 -0.0010543 0.0830029 -0.0379199 0.0623536 -0.0323181 0.1647772 0.0483581 0.0523492 0.047639 0.0053884 0.0330023 -0.021456 -0.0839655 -0.0188658 0.1765944 0.0073776 -0.0727149 0.0087135 0.0475824 0.1572233 0.0373623 0.0112501 0.042249 0.149723 0.0450463 -0.0025409 0.0601086 0.0979924 0.1367927 0.0502684 -0.0079653 0.0406152 0.1161507 0.0551869 -0.0025767 0.0535345 0.0555838 321.4410888|-1.6561668|240.9505096|-1.2910745|-11.5511762|268.3265494 0.000019279 0.000011970 -0.000001528 0.000002240 0.000000953 0.000027680 0.000023983 0.000025695 -0.000020424 -0.000005339 -0.000018514 0.000008320 0.000002995 -0.000036794 -0.000004832 -0.000015537 -0.000006511 0.000008341 0.000000597 -0.000011923 -0.000008260 -0.000001633 0.000009900 -0.000002061 0.000013278 -0.000007880 -0.000002453 -0.000008799 0.000006432 -0.000024918 -0.000003195 -0.000016899 -0.000001597 0.000008944 -0.000006757 0.000014230 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AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/octanol/CONF #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 cyproconazole_RS CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1706.6292561611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456399473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.757652 0.000000 6.488997 2.975742 0.000000 6.897350 2.865145 1.361355 0.000000 6.390716 4.802791 2.190670 2.253165 0.000000 8.293532 2.938842 4.376596 4.940662 6.562338 0.000000 9.087906 4.096531 4.643690 5.415737 6.771579 1.509807 0.000000 9.257629 4.425958 5.693379 6.376438 7.864138 1.508456 1.510736 0.000000 6.797343 2.398090 3.852143 4.510566 5.913392 1.520612 2.642527 2.611854 0.000000 6.094413 1.430753 2.489600 3.037090 4.467789 2.559810 3.488245 3.940009 1.558561 0.000000 6.684703 2.887176 5.036390 5.476579 6.956039 2.509337 3.855169 3.253450 1.535505 2.548990 0.000000 6.755303 2.426213 1.459603 2.451227 3.617016 2.981761 3.249045 4.247828 2.552955 1.551189 3.917662 0.000000 4.558936 2.450014 2.877067 3.447950 4.273775 3.903753 4.791288 5.121456 2.542081 1.535563 3.014926 2.516058 0.000000 4.024246 3.753255 3.429392 4.334419 4.553656 4.507052 5.103108 5.461481 3.115810 2.546271 3.672593 3.060781 1.400360 0.000000 4.028572 2.785758 3.577545 3.685790 4.502242 4.934586 5.996796 6.218574 3.615086 2.556278 3.639448 3.607065 1.394914 2.401017 0.000000 2.732975 4.882639 4.439469 5.227950 5.026191 5.852450 6.466333 6.749100 4.408678 3.836446 4.686410 4.355564 2.433733 1.391537 2.787324 0.000000 2.733322 4.179753 4.556016 4.699276 4.977811 6.193053 7.201084 7.383147 4.779772 3.844495 4.662371 4.759828 2.430439 2.783489 1.395060 2.422813 0.000000 6.169521 4.210315 1.342224 2.205673 1.327883 5.516101 5.623770 6.727805 4.866025 3.558884 6.035341 2.538055 3.481460 3.606588 4.093848 4.305706 4.724085 0.000000 1.768759 5.033961 4.904249 5.366303 5.211024 6.562977 7.383745 7.595534 5.084132 4.325670 5.092664 5.045131 2.790177 2.395530 2.398147 1.391259 1.388398 4.803106 0.000000 6.803365 4.076694 2.101261 1.323637 1.358030 6.204735 6.599114 7.615446 5.667089 4.148494 6.600388 3.499120 4.188788 4.866908 4.221653 5.488007 4.918582 2.103461 5.495992 0.000000 8.758633 2.655457 4.525159 4.794831 6.681644 1.085262 2.212403 2.208724 2.198855 2.832891 2.867832 3.302924 4.279745 5.138806 5.093142 6.468969 6.434975 5.788116 7.008532 6.111347 0.000000 8.672728 4.461962 4.418572 5.413525 6.428515 2.231178 1.084847 2.228990 2.825886 3.541355 4.178091 3.064316 4.626281 4.657029 5.947768 5.972235 7.036063 5.188683 7.028904 6.474779 3.104405 0.000000 9.951663 4.522753 4.919198 5.557144 6.987778 2.237819 1.084497 2.240975 3.539191 4.145900 4.733568 3.673246 5.554998 5.965945 6.700585 7.346890 7.962644 5.925601 8.225035 6.734377 2.500222 1.823930 0.000000 10.212777 5.019973 6.518156 7.069680 8.705060 2.237084 2.240057 1.084215 3.501570 4.780365 3.900257 5.110022 6.031931 6.479121 7.034256 7.764188 8.240033 7.621831 8.544743 8.348917 2.496113 3.115802 2.544511 0.000000 8.962202 4.953758 6.126308 6.935415 8.238096 2.227636 2.230636 1.085289 2.774411 4.253223 3.212023 4.670780 5.177142 5.286380 6.310702 6.467954 7.338676 7.039860 7.390535 8.117454 3.097994 2.511823 3.119269 1.824466 0.000000 6.568064 3.326359 4.078387 4.994636 6.034402 2.129350 2.709682 2.747052 1.095604 2.146872 2.148506 2.771264 2.710469 2.748042 3.968416 4.006554 4.933474 4.861148 4.931250 6.032366 3.067401 2.496990 3.738375 3.784418 2.560952 0.000000 7.149984 2.587847 5.239128 5.412095 7.134902 2.782808 4.274429 3.673725 2.179542 2.825710 1.092788 4.242151 3.434774 4.383977 3.755935 5.371602 4.870145 6.355316 5.560952 6.576008 2.709818 4.794700 4.981347 4.097025 3.875354 3.066069 0.000000 5.720909 3.259530 5.175045 5.630747 6.876317 3.472726 4.725152 4.218912 2.191497 2.795153 1.092677 4.243111 2.656872 3.172988 3.080285 3.938805 3.865421 6.011912 4.222498 6.612714 3.876338 4.867543 5.653069 4.933831 4.016142 2.502307 1.768868 0.000000 7.398255 3.885788 5.948013 6.469375 7.923483 2.725875 3.906455 2.926880 2.165465 3.497418 1.092883 4.711932 3.989397 4.422801 4.672366 5.385607 5.596488 6.927499 5.893432 7.617351 3.193067 4.264892 4.818848 3.457366 2.653275 2.481330 1.768397 1.768319 0.000000 7.818109 2.605076 2.076100 2.727458 4.192886 2.669742 2.737511 3.901065 2.828556 2.173019 4.227629 1.088293 3.458839 4.097291 4.466828 5.422265 5.710632 3.234438 6.092480 3.888420 2.791439 2.792041 2.879935 4.616371 4.541087 3.209115 4.409413 4.783071 4.920278 0.000000 6.702035 3.371841 2.063849 3.319413 3.923752 3.237647 3.154565 4.215916 2.762117 2.192591 4.207426 1.088628 2.823672 2.845900 4.100976 4.118038 5.075823 2.647199 5.064888 4.153090 3.842774 2.614194 3.699297 5.183082 4.452347 2.537614 4.764572 4.465807 4.853336 1.772282 0.000000 6.816801 0.972374 2.520420 2.042524 4.113818 3.701598 4.670111 5.209675 3.237504 1.968256 3.836074 2.461793 2.751714 4.049777 2.889317 5.092269 4.220886 3.733686 5.142202 3.228410 3.361213 4.968197 4.959334 5.795856 5.788301 4.060658 3.528576 4.108179 4.849665 2.631793 3.512543 0.000000 4.864928 4.137290 3.542268 4.672102 4.838561 4.200920 4.510796 4.957701 2.983086 2.748249 3.818625 2.914769 2.160635 1.084036 3.390400 2.131964 3.867375 3.691644 3.371011 5.271513 4.996409 3.895215 5.399733 6.024035 4.709777 2.298701 4.670135 3.526750 4.392155 3.869055 2.343157 4.494578 0.000000 4.873223 2.400833 3.795701 3.540355 4.756248 4.978985 6.165412 6.347819 3.853056 2.758209 3.751157 3.871418 2.149052 3.386266 1.081976 3.869227 2.139948 4.512431 3.374706 4.163412 4.904164 6.291850 6.761898 7.042079 6.582061 4.458903 3.547950 3.366446 4.822344 4.538591 4.589197 2.403475 4.293149 0.000000 2.872538 5.855198 5.156361 6.071697 5.602945 6.503805 6.949138 7.240690 5.109719 4.700442 5.435749 5.048114 3.414960 2.154651 3.870259 1.082935 3.403434 4.839772 2.154548 6.251917 7.226990 6.323272 7.855489 8.287664 6.842472 4.513286 6.227488 4.695933 5.999328 6.104955 4.605461 6.079251 2.457775 4.952154 0.000000 2.874021 4.793787 5.334260 5.250165 5.527237 7.040220 8.129709 8.264654 5.669873 4.711696 5.397625 5.658670 3.410575 3.866534 2.156369 3.403861 1.083046 5.489617 2.151870 5.346870 7.172104 8.032554 8.855500 9.064946 8.253769 5.921059 5.445817 4.585074 6.330972 6.554721 6.068808 4.749960 4.950405 2.467906 4.297463 0.000000 6.079955 4.857645 2.129169 3.233077 2.156040 5.712085 5.642587 6.758065 5.019534 3.932762 6.243208 2.870524 3.736988 3.452880 4.539136 4.066122 5.028243 1.078624 4.807812 3.160545 6.163607 5.018226 6.023076 7.719021 6.939130 4.775017 6.729161 6.175112 7.038810 3.629052 2.542444 4.543808 3.306373 5.145991 4.375539 5.888723 0.000000 7.296256 4.684817 3.141808 2.104288 2.153626 7.031143 7.499798 8.478060 6.527364 4.995881 7.344909 4.482867 5.007495 5.776702 4.798070 6.296611 5.403156 3.146509 6.113934 1.079343 6.816501 7.455135 7.573888 9.149575 9.028255 6.980683 7.197655 7.341728 8.389768 4.779232 5.204601 3.755233 6.269963 4.565997 7.091996 5.636554 4.175049 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4093149 0.2253886 0.1686359 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.57D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38716362732 -1282.38716363 1 1.277686269044e+03 -6.418529196302e+03 2.151877154628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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. PT444.300S Sun Jul 4 01:00:56 2021 GINC-CIBELES17 PAULAPLA 04-Jul-2021 0 Wavefunction cyproconazole_RS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3871636 RMSD=7.788e-09 Dipole=1.4894053,-0.4523935,1.1972986 Quadrupole=-4.7610444,-5.5606988,10.3217432,1.6416339,6.4517777,-3.153765 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6082508979 -1.6724704477 0.3904697347 0 1.5235684223 0.2197519148 -1.7275833187 0 0.6081557786 2.1862393826 0.3095683098 0 0.5030491973 2.7708160015 -0.915384866 0 -1.0341093849 3.624331499 0.4936596623 0 3.6413743106 -0.9473708568 -0.0573986873 0 4.3593937597 -0.4155802723 1.159631868 0 4.6442853045 -1.8136630796 0.6631189499 0 2.1683648963 -1.3215209356 -0.0072493117 0 1.2373307602 -0.1250450369 -0.3688199704 0 1.891364963 -2.5268714438 -0.9172920599 0 1.5520527748 1.0959163258 0.5347235247 0 -0.2364000891 -0.5181133417 -0.1911483832 0 -0.7216083795 -0.88173628 1.071135341 0 -1.1231107589 -0.5180048502 -1.2679627236 0 -2.0537226702 -1.2374848921 1.2589893394 0 -2.4626965784 -0.869685617 -1.1005633304 0 -0.3210103082 2.7020612454 1.129411547 0 -2.9119708815 -1.2253873421 0.164062471 0 -0.4951217847 3.6247749775 -0.752830046 0 3.9635710515 -0.5466591322 -1.0131246439 0 3.7901922871 -0.3179800233 2.0779874303 0 5.1159049922 0.3483183101 1.0172087649 0 5.5969374514 -2.0068941185 0.1828711773 0 4.2598450127 -2.6421896669 1.2492946826 0 1.9289068956 -1.6057674027 1.0233877392 0 2.1162479821 -2.2885858998 -1.9598051727 0 0.8488045276 -2.8490374964 -0.8605434251 0 2.5218490671 -3.3683725896 -0.6193664606 0 2.5537338017 1.4617728739 0.3175485475 0 1.4927897196 0.829366376 1.5885496178 0 1.1775265082 1.112277686 -1.8983582019 0 -0.0595790079 -0.8923499601 1.9294703576 0 -0.7713618674 -0.2483606857 -2.2549975132 0 -2.4162709645 -1.5168068075 2.2404612245 0 -3.1405158686 -0.866214211 -1.945275049 0 -0.4373775655 2.3847053762 2.1537032652 0 -0.8364356281 4.2629695827 -1.5535751716 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/octanol/CONF #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 cyproconazole_RS CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1706.6292561611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456399473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.757652 0.000000 6.488997 2.975742 0.000000 6.897350 2.865145 1.361355 0.000000 6.390716 4.802791 2.190670 2.253165 0.000000 8.293532 2.938842 4.376596 4.940662 6.562338 0.000000 9.087906 4.096531 4.643690 5.415737 6.771579 1.509807 0.000000 9.257629 4.425958 5.693379 6.376438 7.864138 1.508456 1.510736 0.000000 6.797343 2.398090 3.852143 4.510566 5.913392 1.520612 2.642527 2.611854 0.000000 6.094413 1.430753 2.489600 3.037090 4.467789 2.559810 3.488245 3.940009 1.558561 0.000000 6.684703 2.887176 5.036390 5.476579 6.956039 2.509337 3.855169 3.253450 1.535505 2.548990 0.000000 6.755303 2.426213 1.459603 2.451227 3.617016 2.981761 3.249045 4.247828 2.552955 1.551189 3.917662 0.000000 4.558936 2.450014 2.877067 3.447950 4.273775 3.903753 4.791288 5.121456 2.542081 1.535563 3.014926 2.516058 0.000000 4.024246 3.753255 3.429392 4.334419 4.553656 4.507052 5.103108 5.461481 3.115810 2.546271 3.672593 3.060781 1.400360 0.000000 4.028572 2.785758 3.577545 3.685790 4.502242 4.934586 5.996796 6.218574 3.615086 2.556278 3.639448 3.607065 1.394914 2.401017 0.000000 2.732975 4.882639 4.439469 5.227950 5.026191 5.852450 6.466333 6.749100 4.408678 3.836446 4.686410 4.355564 2.433733 1.391537 2.787324 0.000000 2.733322 4.179753 4.556016 4.699276 4.977811 6.193053 7.201084 7.383147 4.779772 3.844495 4.662371 4.759828 2.430439 2.783489 1.395060 2.422813 0.000000 6.169521 4.210315 1.342224 2.205673 1.327883 5.516101 5.623770 6.727805 4.866025 3.558884 6.035341 2.538055 3.481460 3.606588 4.093848 4.305706 4.724085 0.000000 1.768759 5.033961 4.904249 5.366303 5.211024 6.562977 7.383745 7.595534 5.084132 4.325670 5.092664 5.045131 2.790177 2.395530 2.398147 1.391259 1.388398 4.803106 0.000000 6.803365 4.076694 2.101261 1.323637 1.358030 6.204735 6.599114 7.615446 5.667089 4.148494 6.600388 3.499120 4.188788 4.866908 4.221653 5.488007 4.918582 2.103461 5.495992 0.000000 8.758633 2.655457 4.525159 4.794831 6.681644 1.085262 2.212403 2.208724 2.198855 2.832891 2.867832 3.302924 4.279745 5.138806 5.093142 6.468969 6.434975 5.788116 7.008532 6.111347 0.000000 8.672728 4.461962 4.418572 5.413525 6.428515 2.231178 1.084847 2.228990 2.825886 3.541355 4.178091 3.064316 4.626281 4.657029 5.947768 5.972235 7.036063 5.188683 7.028904 6.474779 3.104405 0.000000 9.951663 4.522753 4.919198 5.557144 6.987778 2.237819 1.084497 2.240975 3.539191 4.145900 4.733568 3.673246 5.554998 5.965945 6.700585 7.346890 7.962644 5.925601 8.225035 6.734377 2.500222 1.823930 0.000000 10.212777 5.019973 6.518156 7.069680 8.705060 2.237084 2.240057 1.084215 3.501570 4.780365 3.900257 5.110022 6.031931 6.479121 7.034256 7.764188 8.240033 7.621831 8.544743 8.348917 2.496113 3.115802 2.544511 0.000000 8.962202 4.953758 6.126308 6.935415 8.238096 2.227636 2.230636 1.085289 2.774411 4.253223 3.212023 4.670780 5.177142 5.286380 6.310702 6.467954 7.338676 7.039860 7.390535 8.117454 3.097994 2.511823 3.119269 1.824466 0.000000 6.568064 3.326359 4.078387 4.994636 6.034402 2.129350 2.709682 2.747052 1.095604 2.146872 2.148506 2.771264 2.710469 2.748042 3.968416 4.006554 4.933474 4.861148 4.931250 6.032366 3.067401 2.496990 3.738375 3.784418 2.560952 0.000000 7.149984 2.587847 5.239128 5.412095 7.134902 2.782808 4.274429 3.673725 2.179542 2.825710 1.092788 4.242151 3.434774 4.383977 3.755935 5.371602 4.870145 6.355316 5.560952 6.576008 2.709818 4.794700 4.981347 4.097025 3.875354 3.066069 0.000000 5.720909 3.259530 5.175045 5.630747 6.876317 3.472726 4.725152 4.218912 2.191497 2.795153 1.092677 4.243111 2.656872 3.172988 3.080285 3.938805 3.865421 6.011912 4.222498 6.612714 3.876338 4.867543 5.653069 4.933831 4.016142 2.502307 1.768868 0.000000 7.398255 3.885788 5.948013 6.469375 7.923483 2.725875 3.906455 2.926880 2.165465 3.497418 1.092883 4.711932 3.989397 4.422801 4.672366 5.385607 5.596488 6.927499 5.893432 7.617351 3.193067 4.264892 4.818848 3.457366 2.653275 2.481330 1.768397 1.768319 0.000000 7.818109 2.605076 2.076100 2.727458 4.192886 2.669742 2.737511 3.901065 2.828556 2.173019 4.227629 1.088293 3.458839 4.097291 4.466828 5.422265 5.710632 3.234438 6.092480 3.888420 2.791439 2.792041 2.879935 4.616371 4.541087 3.209115 4.409413 4.783071 4.920278 0.000000 6.702035 3.371841 2.063849 3.319413 3.923752 3.237647 3.154565 4.215916 2.762117 2.192591 4.207426 1.088628 2.823672 2.845900 4.100976 4.118038 5.075823 2.647199 5.064888 4.153090 3.842774 2.614194 3.699297 5.183082 4.452347 2.537614 4.764572 4.465807 4.853336 1.772282 0.000000 6.816801 0.972374 2.520420 2.042524 4.113818 3.701598 4.670111 5.209675 3.237504 1.968256 3.836074 2.461793 2.751714 4.049777 2.889317 5.092269 4.220886 3.733686 5.142202 3.228410 3.361213 4.968197 4.959334 5.795856 5.788301 4.060658 3.528576 4.108179 4.849665 2.631793 3.512543 0.000000 4.864928 4.137290 3.542268 4.672102 4.838561 4.200920 4.510796 4.957701 2.983086 2.748249 3.818625 2.914769 2.160635 1.084036 3.390400 2.131964 3.867375 3.691644 3.371011 5.271513 4.996409 3.895215 5.399733 6.024035 4.709777 2.298701 4.670135 3.526750 4.392155 3.869055 2.343157 4.494578 0.000000 4.873223 2.400833 3.795701 3.540355 4.756248 4.978985 6.165412 6.347819 3.853056 2.758209 3.751157 3.871418 2.149052 3.386266 1.081976 3.869227 2.139948 4.512431 3.374706 4.163412 4.904164 6.291850 6.761898 7.042079 6.582061 4.458903 3.547950 3.366446 4.822344 4.538591 4.589197 2.403475 4.293149 0.000000 2.872538 5.855198 5.156361 6.071697 5.602945 6.503805 6.949138 7.240690 5.109719 4.700442 5.435749 5.048114 3.414960 2.154651 3.870259 1.082935 3.403434 4.839772 2.154548 6.251917 7.226990 6.323272 7.855489 8.287664 6.842472 4.513286 6.227488 4.695933 5.999328 6.104955 4.605461 6.079251 2.457775 4.952154 0.000000 2.874021 4.793787 5.334260 5.250165 5.527237 7.040220 8.129709 8.264654 5.669873 4.711696 5.397625 5.658670 3.410575 3.866534 2.156369 3.403861 1.083046 5.489617 2.151870 5.346870 7.172104 8.032554 8.855500 9.064946 8.253769 5.921059 5.445817 4.585074 6.330972 6.554721 6.068808 4.749960 4.950405 2.467906 4.297463 0.000000 6.079955 4.857645 2.129169 3.233077 2.156040 5.712085 5.642587 6.758065 5.019534 3.932762 6.243208 2.870524 3.736988 3.452880 4.539136 4.066122 5.028243 1.078624 4.807812 3.160545 6.163607 5.018226 6.023076 7.719021 6.939130 4.775017 6.729161 6.175112 7.038810 3.629052 2.542444 4.543808 3.306373 5.145991 4.375539 5.888723 0.000000 7.296256 4.684817 3.141808 2.104288 2.153626 7.031143 7.499798 8.478060 6.527364 4.995881 7.344909 4.482867 5.007495 5.776702 4.798070 6.296611 5.403156 3.146509 6.113934 1.079343 6.816501 7.455135 7.573888 9.149575 9.028255 6.980683 7.197655 7.341728 8.389768 4.779232 5.204601 3.755233 6.269963 4.565997 7.091996 5.636554 4.175049 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4093149 0.2253886 0.1686359 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.57D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38716362731 -1282.38716363 1 1.277686269044e+03 -6.418529196302e+03 2.151877154628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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 5.1107 242.60 0.0059 0.000 76 78 0.24854 76 79 -0.26326 77 78 0.46662 77 79 0.36564 -1282.19935044 2 Singlet-A 5.5721 222.51 0.2004 0.000 76 78 0.20034 76 79 0.12449 77 78 -0.43023 77 79 0.48989 3 Singlet-A 5.7261 216.53 0.0176 0.000 77 80 0.69400 4 Singlet-A 5.9053 209.95 0.0001 0.000 77 81 0.54790 77 82 0.37681 77 83 -0.16721 5 Singlet-A 5.9730 207.57 0.0115 0.000 74 78 0.22552 75 78 0.60035 76 78 -0.27075 6 Singlet-A 6.0746 204.10 0.0274 0.000 74 79 0.19856 75 79 0.53461 76 78 0.12857 76 79 -0.32959 77 78 -0.12047 77 79 -0.10165 7 Singlet-A 6.1653 201.10 0.0044 0.000 73 78 0.10506 74 78 0.24250 77 81 -0.34898 77 82 0.51642 8 Singlet-A 6.1711 200.91 0.0227 0.000 72 78 0.13873 73 78 0.22888 74 78 0.50919 75 78 -0.14488 75 79 0.12159 76 78 0.10584 76 79 0.10822 77 81 0.17087 77 82 -0.25116 9 Singlet-A 6.2058 199.79 0.0840 0.000 73 78 -0.11549 73 79 0.11776 74 79 0.30578 75 79 0.18295 76 78 -0.24433 76 79 0.23709 76 80 0.39159 77 78 0.11521 77 79 0.16011 10 Singlet-A 6.2686 197.79 0.0534 0.000 73 79 -0.16440 74 79 -0.39287 75 78 0.11267 75 79 0.13869 76 78 0.16773 76 80 0.46045 77 79 -0.11995 PT22573.200S Sun Jul 4 01:25:31 2021 GINC-CIBELES17 PAULAPLA 04-Jul-2021 0 Electronic spectrum cyproconazole_RS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3871636 RMSD=6.966e-09 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6082508979 -1.6724704477 0.3904697347 0 1.5235684223 0.2197519148 -1.7275833187 0 0.6081557786 2.1862393826 0.3095683098 0 0.5030491973 2.7708160015 -0.915384866 0 -1.0341093849 3.624331499 0.4936596623 0 3.6413743106 -0.9473708568 -0.0573986873 0 4.3593937597 -0.4155802723 1.159631868 0 4.6442853045 -1.8136630796 0.6631189499 0 2.1683648963 -1.3215209356 -0.0072493117 0 1.2373307602 -0.1250450369 -0.3688199704 0 1.891364963 -2.5268714438 -0.9172920599 0 1.5520527748 1.0959163258 0.5347235247 0 -0.2364000891 -0.5181133417 -0.1911483832 0 -0.7216083795 -0.88173628 1.071135341 0 -1.1231107589 -0.5180048502 -1.2679627236 0 -2.0537226702 -1.2374848921 1.2589893394 0 -2.4626965784 -0.869685617 -1.1005633304 0 -0.3210103082 2.7020612454 1.129411547 0 -2.9119708815 -1.2253873421 0.164062471 0 -0.4951217847 3.6247749775 -0.752830046 0 3.9635710515 -0.5466591322 -1.0131246439 0 3.7901922871 -0.3179800233 2.0779874303 0 5.1159049922 0.3483183101 1.0172087649 0 5.5969374514 -2.0068941185 0.1828711773 0 4.2598450127 -2.6421896669 1.2492946826 0 1.9289068956 -1.6057674027 1.0233877392 0 2.1162479821 -2.2885858998 -1.9598051727 0 0.8488045276 -2.8490374964 -0.8605434251 0 2.5218490671 -3.3683725896 -0.6193664606 0 2.5537338017 1.4617728739 0.3175485475 0 1.4927897196 0.829366376 1.5885496178 0 1.1775265082 1.112277686 -1.8983582019 0 -0.0595790079 -0.8923499601 1.9294703576 0 -0.7713618674 -0.2483606857 -2.2549975132 0 -2.4162709645 -1.5168068075 2.2404612245 0 -3.1405158686 -0.866214211 -1.945275049 0 -0.4373775655 2.3847053762 2.1537032652 0 -0.8364356281 4.2629695827 -1.5535751716 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/octanol/CONF #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 cyproconazole_RS CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 77 77 1706.6292561611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456399473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.757652 0.000000 6.488997 2.975742 0.000000 6.897350 2.865145 1.361355 0.000000 6.390716 4.802791 2.190670 2.253165 0.000000 8.293532 2.938842 4.376596 4.940662 6.562338 0.000000 9.087906 4.096531 4.643690 5.415737 6.771579 1.509807 0.000000 9.257629 4.425958 5.693379 6.376438 7.864138 1.508456 1.510736 0.000000 6.797343 2.398090 3.852143 4.510566 5.913392 1.520612 2.642527 2.611854 0.000000 6.094413 1.430753 2.489600 3.037090 4.467789 2.559810 3.488245 3.940009 1.558561 0.000000 6.684703 2.887176 5.036390 5.476579 6.956039 2.509337 3.855169 3.253450 1.535505 2.548990 0.000000 6.755303 2.426213 1.459603 2.451227 3.617016 2.981761 3.249045 4.247828 2.552955 1.551189 3.917662 0.000000 4.558936 2.450014 2.877067 3.447950 4.273775 3.903753 4.791288 5.121456 2.542081 1.535563 3.014926 2.516058 0.000000 4.024246 3.753255 3.429392 4.334419 4.553656 4.507052 5.103108 5.461481 3.115810 2.546271 3.672593 3.060781 1.400360 0.000000 4.028572 2.785758 3.577545 3.685790 4.502242 4.934586 5.996796 6.218574 3.615086 2.556278 3.639448 3.607065 1.394914 2.401017 0.000000 2.732975 4.882639 4.439469 5.227950 5.026191 5.852450 6.466333 6.749100 4.408678 3.836446 4.686410 4.355564 2.433733 1.391537 2.787324 0.000000 2.733322 4.179753 4.556016 4.699276 4.977811 6.193053 7.201084 7.383147 4.779772 3.844495 4.662371 4.759828 2.430439 2.783489 1.395060 2.422813 0.000000 6.169521 4.210315 1.342224 2.205673 1.327883 5.516101 5.623770 6.727805 4.866025 3.558884 6.035341 2.538055 3.481460 3.606588 4.093848 4.305706 4.724085 0.000000 1.768759 5.033961 4.904249 5.366303 5.211024 6.562977 7.383745 7.595534 5.084132 4.325670 5.092664 5.045131 2.790177 2.395530 2.398147 1.391259 1.388398 4.803106 0.000000 6.803365 4.076694 2.101261 1.323637 1.358030 6.204735 6.599114 7.615446 5.667089 4.148494 6.600388 3.499120 4.188788 4.866908 4.221653 5.488007 4.918582 2.103461 5.495992 0.000000 8.758633 2.655457 4.525159 4.794831 6.681644 1.085262 2.212403 2.208724 2.198855 2.832891 2.867832 3.302924 4.279745 5.138806 5.093142 6.468969 6.434975 5.788116 7.008532 6.111347 0.000000 8.672728 4.461962 4.418572 5.413525 6.428515 2.231178 1.084847 2.228990 2.825886 3.541355 4.178091 3.064316 4.626281 4.657029 5.947768 5.972235 7.036063 5.188683 7.028904 6.474779 3.104405 0.000000 9.951663 4.522753 4.919198 5.557144 6.987778 2.237819 1.084497 2.240975 3.539191 4.145900 4.733568 3.673246 5.554998 5.965945 6.700585 7.346890 7.962644 5.925601 8.225035 6.734377 2.500222 1.823930 0.000000 10.212777 5.019973 6.518156 7.069680 8.705060 2.237084 2.240057 1.084215 3.501570 4.780365 3.900257 5.110022 6.031931 6.479121 7.034256 7.764188 8.240033 7.621831 8.544743 8.348917 2.496113 3.115802 2.544511 0.000000 8.962202 4.953758 6.126308 6.935415 8.238096 2.227636 2.230636 1.085289 2.774411 4.253223 3.212023 4.670780 5.177142 5.286380 6.310702 6.467954 7.338676 7.039860 7.390535 8.117454 3.097994 2.511823 3.119269 1.824466 0.000000 6.568064 3.326359 4.078387 4.994636 6.034402 2.129350 2.709682 2.747052 1.095604 2.146872 2.148506 2.771264 2.710469 2.748042 3.968416 4.006554 4.933474 4.861148 4.931250 6.032366 3.067401 2.496990 3.738375 3.784418 2.560952 0.000000 7.149984 2.587847 5.239128 5.412095 7.134902 2.782808 4.274429 3.673725 2.179542 2.825710 1.092788 4.242151 3.434774 4.383977 3.755935 5.371602 4.870145 6.355316 5.560952 6.576008 2.709818 4.794700 4.981347 4.097025 3.875354 3.066069 0.000000 5.720909 3.259530 5.175045 5.630747 6.876317 3.472726 4.725152 4.218912 2.191497 2.795153 1.092677 4.243111 2.656872 3.172988 3.080285 3.938805 3.865421 6.011912 4.222498 6.612714 3.876338 4.867543 5.653069 4.933831 4.016142 2.502307 1.768868 0.000000 7.398255 3.885788 5.948013 6.469375 7.923483 2.725875 3.906455 2.926880 2.165465 3.497418 1.092883 4.711932 3.989397 4.422801 4.672366 5.385607 5.596488 6.927499 5.893432 7.617351 3.193067 4.264892 4.818848 3.457366 2.653275 2.481330 1.768397 1.768319 0.000000 7.818109 2.605076 2.076100 2.727458 4.192886 2.669742 2.737511 3.901065 2.828556 2.173019 4.227629 1.088293 3.458839 4.097291 4.466828 5.422265 5.710632 3.234438 6.092480 3.888420 2.791439 2.792041 2.879935 4.616371 4.541087 3.209115 4.409413 4.783071 4.920278 0.000000 6.702035 3.371841 2.063849 3.319413 3.923752 3.237647 3.154565 4.215916 2.762117 2.192591 4.207426 1.088628 2.823672 2.845900 4.100976 4.118038 5.075823 2.647199 5.064888 4.153090 3.842774 2.614194 3.699297 5.183082 4.452347 2.537614 4.764572 4.465807 4.853336 1.772282 0.000000 6.816801 0.972374 2.520420 2.042524 4.113818 3.701598 4.670111 5.209675 3.237504 1.968256 3.836074 2.461793 2.751714 4.049777 2.889317 5.092269 4.220886 3.733686 5.142202 3.228410 3.361213 4.968197 4.959334 5.795856 5.788301 4.060658 3.528576 4.108179 4.849665 2.631793 3.512543 0.000000 4.864928 4.137290 3.542268 4.672102 4.838561 4.200920 4.510796 4.957701 2.983086 2.748249 3.818625 2.914769 2.160635 1.084036 3.390400 2.131964 3.867375 3.691644 3.371011 5.271513 4.996409 3.895215 5.399733 6.024035 4.709777 2.298701 4.670135 3.526750 4.392155 3.869055 2.343157 4.494578 0.000000 4.873223 2.400833 3.795701 3.540355 4.756248 4.978985 6.165412 6.347819 3.853056 2.758209 3.751157 3.871418 2.149052 3.386266 1.081976 3.869227 2.139948 4.512431 3.374706 4.163412 4.904164 6.291850 6.761898 7.042079 6.582061 4.458903 3.547950 3.366446 4.822344 4.538591 4.589197 2.403475 4.293149 0.000000 2.872538 5.855198 5.156361 6.071697 5.602945 6.503805 6.949138 7.240690 5.109719 4.700442 5.435749 5.048114 3.414960 2.154651 3.870259 1.082935 3.403434 4.839772 2.154548 6.251917 7.226990 6.323272 7.855489 8.287664 6.842472 4.513286 6.227488 4.695933 5.999328 6.104955 4.605461 6.079251 2.457775 4.952154 0.000000 2.874021 4.793787 5.334260 5.250165 5.527237 7.040220 8.129709 8.264654 5.669873 4.711696 5.397625 5.658670 3.410575 3.866534 2.156369 3.403861 1.083046 5.489617 2.151870 5.346870 7.172104 8.032554 8.855500 9.064946 8.253769 5.921059 5.445817 4.585074 6.330972 6.554721 6.068808 4.749960 4.950405 2.467906 4.297463 0.000000 6.079955 4.857645 2.129169 3.233077 2.156040 5.712085 5.642587 6.758065 5.019534 3.932762 6.243208 2.870524 3.736988 3.452880 4.539136 4.066122 5.028243 1.078624 4.807812 3.160545 6.163607 5.018226 6.023076 7.719021 6.939130 4.775017 6.729161 6.175112 7.038810 3.629052 2.542444 4.543808 3.306373 5.145991 4.375539 5.888723 0.000000 7.296256 4.684817 3.141808 2.104288 2.153626 7.031143 7.499798 8.478060 6.527364 4.995881 7.344909 4.482867 5.007495 5.776702 4.798070 6.296611 5.403156 3.146509 6.113934 1.079343 6.816501 7.455135 7.573888 9.149575 9.028255 6.980683 7.197655 7.341728 8.389768 4.779232 5.204601 3.755233 6.269963 4.565997 7.091996 5.636554 4.175049 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4093149 0.2253886 0.1686359 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= 950 RedAO= T EigKep= 1.02D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 6.85D-07 NBFU= 947 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= 1061 1060 1061 1061 1061 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.39232967270 -1282.44635724780 -0.054027575106 -1282.44632690128 0.000030346524 -1282.44663969895 -0.000312797674 -1282.44666703572 -0.000027336767 -1282.44667045611 -0.000003420394 -1282.44667084381 -0.000000387694 -1282.44667086799 -0.000000024186 -1282.44667087176 -0.000000003768 -1282.44667087212 -0.000000000358 -1282.44667087220 -0.000000000083 -1282.44667087218 0.000000000022 -1282.44667087 12 1.277420973819e+03 -6.418617584013e+03 2.152171330319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828838415 LenY= 2827692445 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. PT18830.600S Sun Jul 4 01:46:32 2021 GINC-CIBELES17 PAULAPLA 04-Jul-2021 0 Single Point cyproconazole_RS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.4466709 RMSD=4.724e-09 Dipole=1.5014048,-0.4480773,1.1644983 Quadrupole=-4.8390987,-5.3776954,10.2167941,1.5267935,6.3016384,-3.0263906 PG=C01[X(C15H18Cl1N3O1)] 0 -4.6082508979 -1.6724704477 0.3904697347 0 1.5235684223 0.2197519148 -1.7275833187 0 0.6081557786 2.1862393826 0.3095683098 0 0.5030491973 2.7708160015 -0.915384866 0 -1.0341093849 3.624331499 0.4936596623 0 3.6413743106 -0.9473708568 -0.0573986873 0 4.3593937597 -0.4155802723 1.159631868 0 4.6442853045 -1.8136630796 0.6631189499 0 2.1683648963 -1.3215209356 -0.0072493117 0 1.2373307602 -0.1250450369 -0.3688199704 0 1.891364963 -2.5268714438 -0.9172920599 0 1.5520527748 1.0959163258 0.5347235247 0 -0.2364000891 -0.5181133417 -0.1911483832 0 -0.7216083795 -0.88173628 1.071135341 0 -1.1231107589 -0.5180048502 -1.2679627236 0 -2.0537226702 -1.2374848921 1.2589893394 0 -2.4626965784 -0.869685617 -1.1005633304 0 -0.3210103082 2.7020612454 1.129411547 0 -2.9119708815 -1.2253873421 0.164062471 0 -0.4951217847 3.6247749775 -0.752830046 0 3.9635710515 -0.5466591322 -1.0131246439 0 3.7901922871 -0.3179800233 2.0779874303 0 5.1159049922 0.3483183101 1.0172087649 0 5.5969374514 -2.0068941185 0.1828711773 0 4.2598450127 -2.6421896669 1.2492946826 0 1.9289068956 -1.6057674027 1.0233877392 0 2.1162479821 -2.2885858998 -1.9598051727 0 0.8488045276 -2.8490374964 -0.8605434251 0 2.5218490671 -3.3683725896 -0.6193664606 0 2.5537338017 1.4617728739 0.3175485475 0 1.4927897196 0.829366376 1.5885496178 0 1.1775265082 1.112277686 -1.8983582019 0 -0.0595790079 -0.8923499601 1.9294703576 0 -0.7713618674 -0.2483606857 -2.2549975132 0 -2.4162709645 -1.5168068075 2.2404612245 0 -3.1405158686 -0.866214211 -1.945275049 0 -0.4373775655 2.3847053762 2.1537032652 0 -0.8364356281 4.2629695827 -1.5535751716