Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization pefurazoate CONF24 octanol EM64L-G16RevC.01 17-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3063374/Gau-18873.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3063374/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF24/pr chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF24/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 pefurazoate CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3391 1.4573 1.374 1.3665 1.2164 1.226 1.4764 1.4836 1.3651 1.4286 1.3896 1.3801 1.3117 1.3888 1.5368 1.532 1.0923 1.5284 1.0945 1.0936 1.4859 1.0901 1.0936 1.0944 1.0963 1.0952 1.3638 1.5217 1.0918 1.0914 1.543 1.0973 1.0972 1.4341 1.0807 1.5054 1.0993 1.0963 1.3653 1.0784 1.079 1.3613 1.0808 1.0799 1.0812 1.3348 1.0907 1.0872 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.5639 107.042 117.3662 122.6765 115.5816 124.0668 128.5611 106.8142 105.5615 112.8833 113.3169 107.3616 111.8165 107.1185 103.6078 112.2948 110.2056 106.6985 110.9949 110.1804 106.2008 112.6802 106.8586 110.4149 110.019 109.1751 107.5497 124.869 111.7224 123.2345 124.7988 119.0035 116.1758 110.4906 111.0723 112.046 107.8182 107.6098 107.6257 116.8203 109.7045 133.4711 111.4214 104.5829 108.8364 110.8208 111.7974 109.1062 115.5353 109.4185 105.8749 109.8624 109.233 106.4769 106.6974 125.8706 127.4262 114.3339 107.262 110.0967 107.6403 110.4079 106.7432 105.3714 121.3477 133.2761 111.512 121.4902 126.9929 106.1005 127.3992 126.5003 110.4536 115.9819 133.5597 110.7175 121.4869 127.7956 125.7884 115.476 118.7166 121.3433 121.7819 116.8746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.0013 175.3213 -103.2442 136.9805 20.4865 178.8893 -0.4796 0.3819 179.6925 -54.7421 73.66 -172.5626 100.7112 -130.8867 -17.1093 -58.1685 -179.1207 64.2013 144.6423 23.6901 -92.9879 -147.5479 34.1759 8.3077 -169.9685 33.9659 -147.6526 -136.3098 42.0717 -173.5916 7.1025 -1.5222 179.1718 172.7605 -6.4835 1.1654 -178.0785 -0.2947 178.8981 -0.7188 179.3061 -56.4384 67.8619 -177.2533 174.3837 -61.316 53.5688 61.5247 -174.175 -59.2902 40.7184 -143.8695 169.6684 -14.9194 -75.3001 100.112 -176.4732 -56.8649 63.5416 59.6651 179.2733 -60.3202 -57.6857 61.9225 -177.671 -74.7675 104.4138 44.3624 -136.4563 162.1681 -18.6506 0.3909 179.5668 -178.833 0.3429 63.8769 -60.7106 -175.0985 179.8886 55.3011 -59.0869 -58.1577 177.2548 62.8669 -80.3985 160.3399 44.5595 43.9583 -75.3033 168.9163 160.4092 41.1476 -74.6328 -0.1518 179.9445 -179.311 0.7853 129.5369 -52.0776 -111.4146 66.9709 4.7437 -176.8708 1.4067 -178.6202 -179.4074 0.5657 -0.1433 -179.2881 179.7615 0.6167 177.7971 -2.0538 -0.541 179.6082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2421.3480455795 48 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= 688 RedAO= T EigKep= 1.36D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 22 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00324 0.00378 0.00396 0.00514 0.00684 0.00722 0.00817 0.01193 0.01361 0.01550 0.01676 0.01749 0.01853 0.01980 0.02059 0.02098 0.02178 0.02200 0.02300 0.02328 0.02411 0.02485 0.02635 0.02957 0.02965 0.03207 0.03344 0.03971 0.04248 0.04352 0.04566 0.04762 0.04814 0.05158 0.05365 0.05380 0.05602 0.05625 0.05677 0.05929 0.06136 0.06577 0.06845 0.07433 0.08305 0.08728 0.09320 0.09542 0.10378 0.11619 0.12307 0.12637 0.13071 0.13535 0.15340 0.15652 0.15926 0.15986 0.15997 0.15999 0.16001 0.16002 0.16006 0.16014 0.16028 0.16083 0.16288 0.19495 0.20962 0.20971 0.21981 0.22244 0.22678 0.22849 0.23482 0.23779 0.23967 0.24338 0.24523 0.25040 0.25999 0.26324 0.27256 0.28132 0.28598 0.29349 0.29712 0.30008 0.30373 0.31622 0.32583 0.33778 0.33838 0.34005 0.34028 0.34054 0.34105 0.34184 0.34305 0.34313 0.34339 0.34423 0.34496 0.34589 0.34664 0.34763 0.34811 0.35077 0.35127 0.35154 0.35529 0.35838 0.35904 0.36004 0.36058 0.36183 0.36345 0.36456 0.38703 0.41382 0.42669 0.45058 0.45082 0.47541 0.47999 0.49649 0.50182 0.51323 0.51571 0.54992 0.55380 0.57279 0.59199 0.61136 0.71905 0.91761 0.94224 -1.19415536e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51908 2.76169 2.59675 2.58140 2.28954 2.31168 2.79287 2.80607 2.56795 2.70558 2.62482 2.60462 2.47493 2.62156 2.90198 2.89944 2.06080 2.88757 2.06501 2.06359 2.80541 2.05602 2.06257 2.06576 2.06896 2.06680 2.57039 2.87167 2.05968 2.05891 2.91315 2.07048 2.07065 2.71098 2.03858 2.84132 2.07407 2.06917 2.57631 2.03486 2.03582 2.56660 2.03915 2.03740 2.03920 2.51742 2.05822 2.05172 2.05314 2.08283 1.87008 2.04837 2.15088 2.02305 2.16073 2.24457 1.86492 1.84833 1.96731 1.97361 1.87476 1.95397 1.87079 1.81158 1.96105 1.92367 1.86306 1.93678 1.91973 1.85513 1.97575 1.86927 1.91933 1.91381 1.90591 1.87705 2.18099 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0.00006 0.00005 0.00006 0.00007 0.00006 0.00009 0.00004 0.00008 0.00003 -0.00003 0.00002 -0.00005 0.00000 0.00004 0.00001 0.00006 0.00002 -0.00004 0.00001 -0.00006 -0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00009 -0.00007 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00006 -0.00007 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 0.00005 0.00002 0.00002 -0.00001 0.00004 0.00002 0.00004 0.00003 0.00004 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 2.51908 2.76170 2.59676 2.58140 2.28954 2.31168 2.79287 2.80607 2.56795 2.70558 2.62481 2.60462 2.47493 2.62156 2.90198 2.89944 2.06080 2.88758 2.06501 2.06359 2.80541 2.05602 2.06257 2.06576 2.06896 2.06680 2.57039 2.87168 2.05968 2.05891 2.91315 2.07048 2.07065 2.71098 2.03858 2.84132 2.07407 2.06917 2.57631 2.03486 2.03582 2.56661 2.03915 2.03740 2.03920 2.51742 2.05823 2.05173 2.05314 2.08282 1.87007 2.04837 2.15088 2.02305 2.16073 2.24458 1.86492 1.84832 1.96732 1.97361 1.87476 1.95397 1.87079 1.81157 1.96106 1.92367 1.86306 1.93678 1.91973 1.85512 1.97575 1.86927 1.91934 1.91380 1.90591 1.87705 2.18099 1.94878 2.15075 2.18031 2.06864 2.03404 1.92588 1.93891 1.95611 1.88173 1.87751 1.88085 2.04115 1.91302 2.32899 1.94423 1.82292 1.90071 1.93329 1.95226 1.90566 2.01846 1.91081 1.84522 1.91939 1.90321 1.85896 1.86296 2.19617 2.22385 1.99467 1.87175 1.92234 1.87769 1.92758 1.86380 1.84118 2.12132 2.32061 1.94239 2.12399 2.21678 1.85317 2.22420 2.20581 1.92551 2.02573 2.33191 1.92760 2.12248 2.23311 2.19688 2.01278 2.07335 2.11747 2.12438 2.04133 0.02418 3.08937 -1.86162 2.33383 0.29971 3.13915 -0.00919 0.00793 -3.14067 -0.95486 1.28339 -3.01167 1.80335 -2.24159 -0.25346 -1.02647 -3.13795 1.11056 2.47039 0.35891 -1.67576 -2.64841 0.51468 0.11488 -3.00521 0.64228 -2.51938 -2.30379 0.81774 -3.00752 0.14520 -0.02524 3.12748 2.99107 -0.14281 0.01898 -3.11490 -0.00444 3.12894 -0.01231 3.12788 -0.99189 1.17798 -3.09768 3.04282 -1.07049 0.93703 1.06726 -3.04606 -1.03853 0.72835 -2.48809 2.97351 -0.24293 -1.29764 1.76910 -3.08383 -0.99779 1.10740 1.03676 3.12279 -1.05520 -1.01103 1.07501 -3.10299 -1.32352 1.82683 0.76260 -2.37025 2.81518 -0.31767 0.00691 3.12825 3.14022 -0.02162 1.14449 -1.03499 -3.03126 -3.11770 0.98601 -1.01027 -0.98733 3.11638 1.12011 -1.38883 2.81481 0.79291 0.78622 -1.29332 2.96795 2.81858 0.73903 -1.28287 -0.00199 3.13662 -3.12291 0.01570 2.24883 -0.91299 -1.95816 1.16320 0.06988 -3.09195 0.02350 -3.11658 -3.13104 0.01206 -0.00369 -3.13659 3.14084 0.00794 3.11355 -0.03090 -0.00717 3.13156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000407 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.333383e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.333 1.4614 1.3741 1.366 1.2116 1.2233 1.4779 1.4849 1.3589 1.4317 1.389 1.3783 1.3097 1.3873 1.5357 1.5343 1.0905 1.528 1.0928 1.092 1.4846 1.088 1.0915 1.0932 1.0948 1.0937 1.3602 1.5196 1.0899 1.0895 1.5416 1.0956 1.0957 1.4346 1.0788 1.5036 1.0976 1.095 1.3633 1.0768 1.0773 1.3582 1.0791 1.0781 1.0791 1.3322 1.0892 1.0857 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.3372 107.1475 117.3628 123.2366 115.912 123.8007 128.6046 106.8523 105.9013 112.7185 113.0796 107.4158 111.9541 107.1884 103.796 112.3601 110.2182 106.7455 110.9692 109.9927 106.291 113.2023 107.1012 109.9696 109.6531 109.2005 107.547 124.9617 111.657 123.229 124.9227 118.5241 116.5421 110.3448 111.0911 112.0764 107.815 107.5737 107.7651 116.9497 109.6078 133.4409 111.396 104.4464 108.9023 110.769 111.8564 109.1864 115.6493 109.4817 105.7229 109.9726 109.0461 106.5104 106.7397 125.8314 127.4174 114.2858 107.2437 110.1419 107.5839 110.4426 106.7879 105.4921 121.5427 132.9612 111.2902 121.6956 127.0125 106.1788 127.4373 126.3837 110.3237 116.066 133.6087 110.4428 121.6093 127.9479 125.8721 115.3238 118.7943 121.322 121.7179 116.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.386 177.0082 -106.6603 133.7211 17.1741 179.8592 -0.5281 0.4542 -179.9467 -54.71 73.5318 -172.5562 103.3243 -128.4338 -14.5219 -58.8156 -179.7947 63.6276 141.5391 20.5599 -96.0177 -151.7481 29.4869 6.5776 -172.1874 36.8015 -144.351 -131.9945 46.853 -172.3207 8.3188 -1.4495 179.1899 171.3782 -8.1829 1.0908 -178.4703 -0.2561 179.2763 -0.7057 179.2147 -56.8263 67.4975 -177.4793 174.346 -61.3303 53.6929 61.1536 -174.5227 -59.4995 41.7317 -142.5572 170.3693 -13.9196 -74.3493 101.3618 -176.691 -57.17 63.4487 59.4019 178.9228 -60.4585 -57.928 61.593 -177.7883 -75.8324 104.6701 43.6931 -135.8044 161.2974 -18.2 0.3984 179.2363 179.9229 -1.2392 65.5721 -59.3027 -173.6808 -178.6327 56.4925 -57.8856 -56.5715 178.5536 64.1756 -79.5777 161.2732 45.4264 45.0434 -74.1057 170.0475 161.4893 42.3402 -73.5066 -0.1166 179.7137 -178.9303 0.9 128.8463 -52.3121 -112.1967 66.6449 4.0015 -177.157 1.3491 -178.5649 -179.3956 0.6904 -0.21 -179.7127 179.9574 0.4547 178.3944 -1.7702 -0.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0654735456 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.991014 0.000000 2.266065 4.121925 0.000000 4.761707 4.487256 5.867748 0.000000 2.766160 3.109101 3.584257 2.297175 0.000000 3.798108 4.983308 5.037249 2.289684 2.371715 0.000000 4.382150 6.368294 5.774616 4.424747 4.255912 2.225506 0.000000 2.378823 3.786194 2.422666 3.586064 1.476372 2.889509 4.274431 0.000000 3.718670 4.691238 2.817295 4.282895 2.511138 3.985591 5.476683 1.536763 0.000000 3.489288 2.436804 4.062675 2.730827 1.483620 3.709657 5.670629 2.528741 3.030189 0.000000 1.339076 3.410601 1.216365 4.766795 2.513432 3.914928 4.788438 1.532029 2.541395 3.211895 0.000000 3.681109 4.043719 4.782467 1.226043 1.365103 1.428617 3.607390 2.493871 3.439637 2.411154 3.656127 0.000000 4.921197 5.662407 4.318078 3.936883 2.993827 3.917610 5.595979 2.545549 1.528410 3.524906 3.903912 3.384681 0.000000 3.120245 1.373954 3.591658 4.088407 2.471675 4.734232 6.391265 3.030520 3.582888 1.485921 2.972412 3.626383 4.520944 0.000000 1.457310 3.549156 2.745784 6.131667 4.192134 5.119313 5.301680 3.751004 4.942986 4.720508 2.404787 5.091472 6.261106 3.997852 0.000000 2.461538 4.959254 3.612662 6.899194 5.128761 5.442413 4.980458 4.552964 5.786515 5.938106 3.345663 5.793677 7.010943 5.416076 1.521702 0.000000 3.667445 2.238622 3.396171 5.332115 3.536358 5.855386 7.409187 3.630238 3.798928 2.618498 3.252960 4.812050 4.927839 1.363843 4.247308 5.727576 0.000000 3.083673 5.950921 3.435545 7.304572 5.457859 5.583906 4.919960 4.524314 5.531691 6.447717 3.437412 6.108141 6.709119 6.098353 2.592435 1.543003 6.303427 0.000000 5.123967 6.328017 6.224553 2.876746 3.619429 1.389585 2.265865 4.043389 4.878624 4.877756 5.172506 2.489163 4.435531 6.034218 6.403495 6.551102 7.151120 6.533149 0.000000 3.259679 5.083027 4.768716 3.507362 3.010154 1.380092 1.311709 3.152711 4.488918 4.403585 3.679295 2.530538 4.775147 5.080969 4.351969 4.364965 6.118952 4.509749 2.223757 0.000000 3.867995 2.240605 3.853861 6.306113 4.521223 6.679851 7.984666 4.603609 5.012838 3.720455 3.820657 5.753723 6.251647 2.245173 3.960454 5.470371 1.434147 6.274081 8.040230 6.711624 0.000000 3.470435 1.366474 4.241926 5.838970 4.275038 6.186193 7.378805 4.634968 5.409160 3.592636 3.872265 5.329912 6.569712 2.203514 3.515051 4.990659 2.234415 6.052309 7.559199 6.122345 1.361259 0.000000 5.366566 7.024016 6.568676 4.116363 4.526710 2.191032 1.388792 4.700636 5.664410 5.898367 5.568203 3.569476 5.401004 6.881821 6.459276 6.286149 7.958586 6.158708 1.365251 2.150987 8.711873 8.163172 0.000000 3.139856 6.124424 3.540553 6.488043 4.851843 4.537409 3.732157 3.875854 4.873849 6.077447 3.276829 5.279488 5.804935 6.082296 3.329660 2.561498 6.479912 1.505380 5.306221 3.489776 6.758505 6.532020 4.864836 0.000000 3.621569 6.481287 3.342162 6.404801 4.742524 4.515114 4.027517 3.527775 4.162656 5.987254 3.246904 5.199516 4.978447 6.150444 4.115651 3.691080 6.459480 2.529465 5.160842 3.781589 6.969699 6.954446 4.864946 1.334842 0.000000 2.687721 4.629581 2.927765 3.740350 2.082124 2.386442 3.407925 1.092304 2.131423 3.423277 2.080308 2.562337 2.761576 4.039190 4.008483 4.452713 4.696989 4.203481 3.373158 2.475438 5.584469 5.506691 3.833452 3.240520 2.801435 0.000000 3.975831 4.342437 2.885100 4.648389 2.836655 4.756885 6.374543 2.172865 1.094465 2.798402 2.801156 3.952757 2.175446 3.085906 5.082225 6.139018 3.017756 6.036749 5.742829 5.284086 4.319591 4.917574 6.604797 5.607650 4.997362 3.046161 0.000000 3.972144 5.411486 2.569683 5.255457 3.416849 4.602339 5.734122 2.126856 1.093639 4.039693 2.684925 4.317141 2.164570 4.379322 5.013233 5.685017 4.384279 5.166585 5.419410 4.881460 5.464987 5.960527 6.010583 4.521576 3.621498 2.406243 1.749802 0.000000 4.146669 2.627228 5.064653 2.306729 2.080274 3.816860 5.837963 3.418399 4.014439 1.090108 4.125661 2.441345 4.260474 2.122575 5.332344 6.511690 3.365094 7.161778 4.881058 4.615194 4.283117 3.905411 5.963787 6.768630 6.781320 4.159545 3.838510 5.053272 0.000000 4.292048 3.325353 4.359766 3.118817 2.128117 4.266913 6.324537 2.840842 2.751656 1.093567 3.712870 2.953415 3.005796 2.114545 5.530348 6.749770 2.802971 7.094799 5.277239 5.116781 4.128456 4.307443 6.397147 6.654372 6.359757 3.758462 2.327447 3.804039 1.761574 0.000000 5.829567 6.469568 4.892839 4.886123 4.016938 4.987690 6.602420 3.493574 2.169056 4.335047 4.700670 4.444561 1.094398 5.231117 7.100458 7.867826 5.425702 7.466030 5.399476 5.838377 6.790441 7.277746 6.349155 6.594248 5.641380 3.737861 2.518667 2.493619 5.081153 3.618854 0.000000 5.090146 6.239367 4.677166 3.991660 3.300202 3.504288 4.934389 2.784983 2.177835 4.178164 4.182409 3.368189 1.096344 5.238278 6.440661 6.972842 5.768534 6.542370 3.763630 4.325363 7.017039 7.207823 4.615391 5.443308 4.553462 2.553359 3.088550 2.530059 4.820692 3.853779 1.770303 0.000000 5.130123 5.363073 4.884963 3.164752 2.724077 3.737518 5.702901 2.851166 2.189124 3.009357 4.290279 2.913664 1.095246 4.234749 6.532029 7.388335 4.825059 7.288382 4.241729 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1.076800 3.245682 8.476321 8.067614 2.240329 6.360377 6.131750 3.962925 5.878535 5.700196 4.941091 5.248707 5.184607 3.680886 3.958050 7.554921 7.945056 7.052144 8.593972 7.687660 8.316395 8.097262 0.000000 2.346884 4.467992 4.130920 3.883300 2.934707 2.149565 2.138825 2.957647 4.440346 4.218953 3.044819 2.848513 5.050016 4.597242 3.328043 3.377306 5.556689 3.752811 3.248380 1.077310 5.998360 5.381194 3.206699 3.026269 3.594096 2.487091 5.110637 4.783630 4.529686 5.037424 6.105719 4.776732 5.140182 3.681612 4.234521 2.845948 4.398415 6.131821 4.512374 4.467061 4.222117 0.000000 4.693463 3.276523 4.352837 7.334428 5.542845 7.696805 8.962048 5.493968 5.774104 4.742764 4.582980 6.782813 7.065944 3.290087 4.515724 5.959329 2.259317 6.746090 9.051082 7.705422 1.079070 2.178944 9.713615 7.384467 7.595990 6.461096 5.014682 6.099049 5.319328 5.044529 7.501942 7.862813 7.072477 4.274066 3.925988 6.607811 6.099132 2.746062 7.649321 6.316360 9.495446 6.889624 0.000000 4.030182 2.079109 5.037727 6.403640 5.088848 6.768656 7.819753 5.515338 6.416355 4.491139 4.666079 5.974970 7.571627 3.200788 3.741264 5.055862 3.304011 6.322668 8.129719 6.609596 2.242106 1.078145 8.666680 6.958715 7.563148 6.293642 5.985524 6.944116 4.645987 5.285932 8.318040 8.152550 7.378202 2.907467 3.801398 5.312301 5.145065 4.335594 7.127306 6.333969 8.680526 5.731386 2.743330 0.000000 6.392123 8.141198 7.531676 5.010801 5.581423 3.247009 2.158286 5.695305 6.548843 6.945564 6.577084 4.588119 6.154014 7.970182 7.450710 7.169063 9.038084 6.969568 2.198285 3.176442 9.824745 9.290088 1.079097 5.639436 5.618666 4.775659 7.527295 6.825905 6.993409 7.383534 7.024519 5.271736 6.173724 7.867808 8.270974 6.498108 8.159732 9.365490 7.394003 7.723512 2.761484 4.193749 10.781683 9.721340 0.000000 3.435826 6.369687 4.390748 6.265560 4.985522 4.192515 2.985587 4.269360 5.435308 6.294890 3.866419 5.134489 6.202752 6.430069 3.714604 2.833765 7.017510 2.201796 4.854824 2.964125 7.314539 6.919740 4.233304 1.089165 2.087743 3.525046 6.223352 5.240596 6.846665 6.954215 7.081082 5.739895 6.687591 4.484081 4.376141 2.544053 3.744385 7.430178 2.557706 3.093690 5.882645 2.558317 7.970007 7.200581 4.848822 0.000000 4.216532 7.029964 4.069515 6.276434 4.873096 4.264996 3.680012 3.734103 4.271860 6.211306 3.826531 5.117412 4.796097 6.598708 4.926639 4.557659 7.015825 3.509850 4.674428 3.642875 7.685133 7.659332 4.318508 2.111213 1.085726 2.823387 5.230334 3.771624 6.953687 6.509396 5.446097 4.180210 5.563029 5.883961 5.224975 4.650369 5.521813 7.082835 4.060916 3.750009 5.455647 3.679833 8.316723 8.233085 4.841753 2.421345 0.000000 3.890855 6.705981 2.983876 7.056567 5.171109 5.356725 5.132454 3.795238 4.136206 6.238843 3.289617 5.845339 5.119333 6.246789 4.252631 4.024810 6.319383 2.800102 6.087739 4.747815 6.832765 7.028877 5.929933 2.115878 1.086475 3.327081 4.826443 3.379534 7.147528 6.493782 5.624090 4.855938 5.985405 5.328054 4.179203 4.548061 4.824907 6.301715 3.462370 2.490129 6.842391 4.398527 7.266446 7.613115 6.582203 3.069933 1.851708 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734906 0.2204161 0.1635995 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2384.7267028533 48 48 48 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 -0.0606406787 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 713 A 688 A 688 1084 713 92 92 2409.9690759809 48 48 48 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 -0.0640323839 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 713 A 688 A 688 1084 713 92 92 2418.1883258422 48 48 48 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 -0.0650925178 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 713 A 688 A 688 1084 713 92 92 2411.7508026204 48 48 48 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 -0.0642293694 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 713 A 688 A 688 1084 713 92 92 2406.3491583821 48 48 48 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 -0.0630447732 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 713 A 688 A 688 1084 713 92 92 2413.8952629515 48 48 48 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 -0.0643471019 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 713 A 688 A 688 1084 713 92 92 2415.8685901811 48 48 48 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 -0.0646328154 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 713 A 688 A 688 1084 713 92 92 2416.7475743948 48 48 48 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 -0.0646509431 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 713 A 688 A 688 1084 713 92 92 2412.8109808849 48 48 48 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 -0.0641620683 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 713 A 688 A 688 1084 713 92 92 2413.1297040251 48 48 48 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 -0.0642576691 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 713 A 688 A 688 1084 713 92 92 2413.2152567098 48 48 48 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 -0.0642551274 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 713 A 688 A 688 1084 713 92 92 2413.3062789414 48 48 48 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 -0.0642568090 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 713 A 688 A 688 1084 713 92 92 2413.4680206246 48 48 48 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 -0.0642609194 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 713 A 688 A 688 1084 713 92 92 2413.7410787179 48 48 48 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 -0.0642773368 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 713 A 688 A 688 1084 713 92 92 2413.6774130243 48 48 48 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 -0.0642767674 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 713 A 688 A 688 1084 713 92 92 2413.7460254608 48 48 48 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 -0.0642808184 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 713 A 688 A 688 1084 713 92 92 2413.7432122966 48 48 48 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 -0.0642788448 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 713 A 688 A 688 1084 713 92 92 2413.7199470275 48 48 48 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 -0.0642817576 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 713 A 688 A 688 1084 713 92 92 2413.7216875004 48 48 48 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 -0.0642807857 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 713 A 688 A 688 1084 713 92 92 2413.7418640717 48 48 48 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 -0.0642789669 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 713 A 688 A 688 1084 713 92 92 2413.7158647597 48 48 48 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 -0.0642811741 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.15632290244 -1165.28812828545 -0.131805383014 -1165.28345817809 0.004670107363 -1165.29083900365 -0.007380825564 -1165.29086782380 -0.000028820151 -1165.29096611200 -0.000098288198 -1165.29096809705 -0.000001985053 -1165.29096829181 -0.000000194757 -1165.29096833113 -0.000000039318 -1165.29096833593 -0.000000004803 -1165.29096833630 -0.000000000367 -1165.29096833617 0.000000000128 -1165.29096833618 -0.000000000013 -1165.29096833614 0.000000000047 -1165.29096834 14 1.160304061590e+03 -7.559173611941e+03 2.812294360751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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. 1.73467997e+00 3.33998128e-01 7.32329318e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001018830 0.001224214 0.005620017 -0.001964381 -0.000672328 0.001201027 0.002739662 0.004797689 -0.006043054 0.001677861 -0.004787917 0.001551309 0.002011926 0.003269652 -0.001214632 0.001108415 -0.000381077 -0.000528896 -0.003902602 0.002827355 0.000414050 0.000857544 -0.000295352 0.001074397 -0.000692291 -0.000336190 0.000464545 -0.001269687 0.000693087 -0.000058463 -0.001614544 -0.004564883 0.001618538 -0.003060646 0.001100628 -0.000483715 0.000468753 0.000636754 -0.000017979 -0.000922297 -0.000304686 0.001500219 -0.000686122 -0.002342631 -0.001124335 0.000258293 0.000218477 -0.000808131 0.001460741 0.001894528 -0.001146317 -0.000187654 -0.000598524 0.000262429 0.001005572 -0.000868400 0.000201513 0.000318342 -0.001282988 -0.000737701 0.000699723 0.000276799 -0.002179582 -0.001212209 -0.000909847 0.000365963 0.001178572 0.001733097 0.000186511 0.000643667 0.000331378 0.002065877 0.000573588 -0.001083264 -0.001398122 -0.001124067 -0.000125259 0.000065816 0.001136851 0.000191060 -0.000057716 -0.000135701 0.000957785 -0.000640861 -0.000693909 -0.000926193 0.000807119 0.000584483 -0.000642675 -0.000844615 0.000211070 -0.000332531 -0.000773288 -0.000880193 -0.000075867 0.000144133 0.000135784 -0.000630656 0.000848187 0.000651809 -0.000056899 0.001050517 0.000835885 0.000243751 -0.000988272 -0.000559621 -0.000408343 0.000681587 0.000150117 0.000855599 0.000512397 0.000677095 -0.000415355 -0.001190565 -0.000514894 0.001096245 0.000077534 0.000791793 0.000135909 -0.000664298 0.000642935 -0.001130866 -0.000150435 0.001037934 0.000818148 0.000281048 0.000942493 0.000710822 -0.000520326 0.000073133 0.000532897 0.001133779 -0.001371602 -0.000354195 -0.000083745 -0.000985763 -0.000437847 0.000712216 -0.000652284 -0.000696619 -0.000427146 0.000575258 0.000115520 -0.000758536 0.006043054 0.001429694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29148094070 -1165.29148691836 -0.000005977658 -1165.29148695032 -0.000000031957 -1165.29148697947 -0.000000029156 -1165.29148698471 -0.000000005238 -1165.29148698526 -0.000000000548 -1165.29148698540 -0.000000000143 -1165.29148698533 0.000000000074 -1165.29148698541 -0.000000000080 -1165.29148699 9 1.160433326311e+03 -7.543970546022e+03 2.804592416545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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) PT304724.900S Mon Jan 17 13:15:36 2022 1.78473764e+00 3.36476607e-01 7.93535919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.291487 2.851E-9 3.506E-6 -2.4764772,4.1950083,-1.7185311,4.3994517,3.4253455,16.4906654 C01 [X(C18H23N3O4)] -1.6031742 -0.9464261 0.679937 0.000000763 0.000002557 -0.000000320 0.000008644 -0.000005237 -0.000006067 -0.000003766 -0.000000533 0.000002382 0.000001476 0.000001786 -0.000001738 0.000000019 -0.000002155 -0.000000434 0.000002501 0.000002391 0.000000616 0.000005196 -0.000002628 0.000003267 -0.000002903 -0.000000017 -0.000001057 -0.000003731 0.000002118 -0.000003672 0.000000666 -0.000001040 -0.000006259 0.000001477 0.000003037 -0.000004100 0.000001138 -0.000004301 -0.000007810 -0.000004545 0.000002234 -0.000001772 -0.000002251 0.000002627 -0.000006056 0.000002119 -0.000001998 0.000002155 0.000002205 -0.000000944 0.000004075 0.000002368 -0.000004612 -0.000004848 0.000000174 0.000000620 0.000005969 -0.000001665 -0.000000921 0.000005255 0.000003240 0.000000427 0.000007224 -0.000000777 0.000000438 -0.000005663 0.000004082 -0.000000025 -0.000005353 -0.000000324 -0.000002191 0.000003364 -0.000001236 0.000000378 0.000005792 -0.000003051 0.000002097 0.000006998 -0.000001663 0.000000568 0.000000949 -0.000004989 0.000001357 -0.000004531 -0.000005219 0.000002592 -0.000001312 0.000001928 -0.000001284 -0.000006924 -0.000001212 0.000000029 -0.000006532 -0.000006122 0.000003374 -0.000004085 -0.000003789 0.000002874 -0.000001181 -0.000002749 0.000002077 -0.000003717 0.000003668 -0.000000915 0.000000691 0.000000674 -0.000000401 0.000001236 0.000003241 -0.000001657 0.000005320 0.000003481 -0.000002647 0.000004947 -0.000001741 0.000000095 -0.000006398 0.000000838 -0.000000155 0.000008056 -0.000001278 0.000001083 0.000005333 0.000000265 0.000000301 0.000001173 0.000002266 -0.000001724 0.000002679 0.000000723 -0.000001125 -0.000006376 0.000005356 -0.000003164 -0.000005310 0.000001499 -0.000000538 0.000006046 0.000000521 0.000000538 0.000006632 -0.000003132 0.000002240 0.000006152 -0.000004381 0.000002375 0.000005203 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization pefurazoate CONF24 octanol EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/pefurazoate/octanol/CONF24/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.333 1.4614 1.3741 1.366 1.2116 1.2233 1.4779 1.4849 1.3589 1.4317 1.389 1.3783 1.3097 1.3873 1.5357 1.5343 1.0905 1.528 1.0928 1.092 1.4846 1.088 1.0915 1.0932 1.0948 1.0937 1.3602 1.5196 1.0899 1.0895 1.5416 1.0956 1.0957 1.4346 1.0788 1.5036 1.0976 1.095 1.3633 1.0768 1.0773 1.3582 1.0791 1.0781 1.0791 1.3322 1.0892 1.0857 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.3372 107.1475 117.3628 123.2366 115.912 123.8007 128.6046 106.8523 105.9013 112.7185 113.0796 107.4158 111.9541 107.1884 103.796 112.3601 110.2182 106.7455 110.9692 109.9927 106.291 113.2023 107.1012 109.9696 109.6531 109.2005 107.547 124.9617 111.657 123.229 124.9227 118.5241 116.5421 110.3448 111.0911 112.0764 107.815 107.5737 107.7651 116.9497 109.6078 133.4409 111.396 104.4464 108.9023 110.769 111.8564 109.1864 115.6493 109.4817 105.7229 109.9726 109.0461 106.5104 106.7397 125.8314 127.4174 114.2858 107.2437 110.1419 107.5839 110.4426 106.7879 105.4921 121.5427 132.9612 111.2902 121.6956 127.0125 106.1788 127.4373 126.3837 110.3237 116.066 133.6087 110.4428 121.6093 127.9479 125.8721 115.3238 118.7943 121.322 121.7179 116.9599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.386 177.0082 -106.6603 133.7211 17.1741 179.8592 -0.5281 0.4542 -179.9467 -54.71 73.5318 -172.5562 103.3243 -128.4338 -14.5219 -58.8156 -179.7947 63.6276 141.5391 20.5599 -96.0177 -151.7481 29.4869 6.5776 -172.1874 36.8015 -144.351 -131.9945 46.853 -172.3207 8.3188 -1.4495 179.1899 171.3782 -8.1829 1.0908 -178.4703 -0.2561 179.2763 -0.7057 179.2147 -56.8263 67.4975 -177.4793 174.346 -61.3303 53.6929 61.1536 -174.5227 -59.4995 41.7317 -142.5572 170.3693 -13.9196 -74.3493 101.3618 -176.691 -57.17 63.4487 59.4019 178.9228 -60.4585 -57.928 61.593 -177.7883 -75.8324 104.6701 43.6931 -135.8044 161.2974 -18.2 0.3984 179.2363 179.9229 -1.2392 65.5721 -59.3027 -173.6808 -178.6327 56.4925 -57.8856 -56.5715 178.5536 64.1756 -79.5777 161.2732 45.4264 45.0434 -74.1057 170.0475 161.4893 42.3402 -73.5066 -0.1166 179.7137 -178.9303 0.9 128.8463 -52.3121 -112.1967 66.6449 4.0015 -177.157 1.3491 -178.5649 -179.3956 0.6904 -0.21 -179.7127 179.9574 0.4547 178.3944 -1.7702 -0.4107 179.4247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00279 0.00285 0.00307 0.00411 0.00558 0.00642 0.00661 0.00788 0.00960 0.01036 0.01180 0.01229 0.01317 0.01481 0.01688 0.02069 0.02100 0.02245 0.02428 0.02705 0.03087 0.03150 0.03396 0.03737 0.03868 0.03982 0.04153 0.04255 0.04364 0.04514 0.04559 0.04582 0.04690 0.04846 0.05068 0.05180 0.05357 0.05509 0.05875 0.05977 0.06047 0.06417 0.06678 0.07150 0.07365 0.07609 0.07986 0.08810 0.08988 0.09336 0.09818 0.09929 0.09962 0.10313 0.10638 0.10681 0.10753 0.11133 0.11406 0.12023 0.12172 0.12317 0.12779 0.13401 0.14415 0.15296 0.16067 0.16175 0.16556 0.17416 0.18819 0.19126 0.20333 0.20550 0.20928 0.21291 0.21938 0.22483 0.23244 0.23732 0.24206 0.24552 0.24620 0.26178 0.26824 0.27274 0.28053 0.28534 0.28904 0.30389 0.30583 0.30897 0.31478 0.32202 0.32428 0.32605 0.32773 0.32967 0.33204 0.33265 0.33388 0.33575 0.33656 0.33923 0.34122 0.34195 0.34383 0.34563 0.34788 0.34893 0.35237 0.35434 0.35478 0.36087 0.36959 0.37004 0.37347 0.37395 0.37583 0.37605 0.37808 0.39050 0.40046 0.42420 0.42673 0.45952 0.46386 0.46975 0.49269 0.54279 0.57322 0.58668 0.61788 0.63262 0.71519 0.77957 0.82915 Angle between quadratic step and forces= 70.11 degrees. 1 2 0.00006932 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51908 2.76169 2.59675 2.58140 2.28954 2.31168 2.79287 2.80607 2.56795 2.70558 2.62482 2.60462 2.47493 2.62156 2.90198 2.89944 2.06080 2.88757 2.06501 2.06359 2.80541 2.05602 2.06257 2.06576 2.06896 2.06680 2.57039 2.87167 2.05968 2.05891 2.91315 2.07048 2.07065 2.71098 2.03858 2.84132 2.07407 2.06917 2.57631 2.03486 2.03582 2.56660 2.03915 2.03740 2.03920 2.51742 2.05822 2.05172 2.05314 2.08283 1.87008 2.04837 2.15088 2.02305 2.16073 2.24457 1.86492 1.84833 1.96731 1.97361 1.87476 1.95397 1.87079 1.81158 1.96105 1.92367 1.86306 1.93678 1.91973 1.85513 1.97575 1.86927 1.91933 1.91381 1.90591 1.87705 2.18099 1.94878 2.15075 2.18031 2.06864 2.03404 1.92588 1.93891 1.95610 1.88173 1.87752 1.88086 2.04116 1.91302 2.32898 1.94423 1.82293 1.90070 1.93328 1.95226 1.90566 2.01846 1.91082 1.84521 1.91938 1.90321 1.85896 1.86296 2.19617 2.22385 1.99466 1.87176 1.92234 1.87769 1.92759 1.86380 1.84118 2.12132 2.32061 1.94238 2.12399 2.21679 1.85317 2.22420 2.20581 1.92551 2.02573 2.33191 1.92759 2.12248 2.23311 2.19688 2.01278 2.07335 2.11747 2.12438 2.04134 0.02419 3.08938 -1.86157 2.33387 0.29974 3.13914 -0.00922 0.00793 -3.14066 -0.95487 1.28337 -3.01167 1.80335 -2.24159 -0.25345 -1.02653 -3.13801 1.11051 2.47032 0.35884 -1.67583 -2.64850 0.51464 0.11480 -3.00524 0.64231 -2.51940 -2.30374 0.81774 -3.00756 0.14519 -0.02530 3.12745 2.99111 -0.14282 0.01904 -3.11489 -0.00447 3.12896 -0.01232 3.12789 -0.99181 1.17805 -3.09760 3.04291 -1.07042 0.93712 1.06733 -3.04600 -1.03846 0.72836 -2.48809 2.97351 -0.24294 -1.29764 1.76910 -3.08384 -0.99780 1.10739 1.03676 3.12279 -1.05520 -1.01103 1.07500 -3.10299 -1.32353 1.82684 0.76259 -2.37023 2.81517 -0.31765 0.00695 3.12826 3.14025 -0.02163 1.14445 -1.03503 -3.03130 -3.11773 0.98598 -1.01029 -0.98736 3.11635 1.12008 -1.38889 2.81475 0.79284 0.78616 -1.29339 2.96789 2.81852 0.73898 -1.28293 -0.00203 3.13660 -3.12292 0.01571 2.24879 -0.91302 -1.95820 1.16317 0.06984 -3.09197 0.02355 -3.11655 -3.13104 0.01205 -0.00366 -3.13658 3.14085 0.00794 3.11357 -0.03090 -0.00717 3.13155 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00006 0.00007 0.00007 0.00008 0.00010 0.00009 0.00007 0.00003 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00005 0.00003 0.00003 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00004 -0.00008 -0.00004 -0.00007 -0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00003 0.00005 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 2.51908 2.76170 2.59676 2.58140 2.28954 2.31168 2.79287 2.80607 2.56795 2.70559 2.62481 2.60462 2.47493 2.62156 2.90198 2.89943 2.06080 2.88757 2.06501 2.06359 2.80541 2.05602 2.06257 2.06576 2.06896 2.06680 2.57039 2.87168 2.05968 2.05891 2.91315 2.07047 2.07065 2.71098 2.03858 2.84132 2.07407 2.06917 2.57631 2.03486 2.03582 2.56660 2.03915 2.03740 2.03920 2.51742 2.05823 2.05173 2.05314 2.08282 1.87007 2.04837 2.15088 2.02304 2.16074 2.24456 1.86492 1.84832 1.96731 1.97361 1.87476 1.95397 1.87079 1.81157 1.96106 1.92367 1.86306 1.93678 1.91973 1.85513 1.97575 1.86927 1.91933 1.91380 1.90591 1.87705 2.18099 1.94878 2.15075 2.18031 2.06864 2.03404 1.92588 1.93891 1.95611 1.88173 1.87751 1.88085 2.04115 1.91302 2.32900 1.94423 1.82292 1.90070 1.93329 1.95227 1.90567 2.01847 1.91081 1.84522 1.91938 1.90321 1.85896 1.86296 2.19617 2.22385 1.99467 1.87175 1.92234 1.87769 1.92758 1.86380 1.84118 2.12132 2.32061 1.94239 2.12399 2.21678 1.85317 2.22420 2.20582 1.92552 2.02573 2.33191 1.92760 2.12248 2.23311 2.19688 2.01278 2.07335 2.11747 2.12438 2.04134 0.02419 3.08938 -1.86158 2.33387 0.29974 3.13915 -0.00917 0.00790 -3.14069 -0.95487 1.28339 -3.01167 1.80333 -2.24160 -0.25347 -1.02646 -3.13794 1.11058 2.47041 0.35893 -1.67574 -2.64844 0.51467 0.11485 -3.00523 0.64229 -2.51938 -2.30373 0.81778 -3.00752 0.14522 -0.02527 3.12746 2.99107 -0.14284 0.01901 -3.11490 -0.00445 3.12896 -0.01232 3.12788 -0.99187 1.17800 -3.09766 3.04284 -1.07047 0.93705 1.06727 -3.04605 -1.03852 0.72832 -2.48813 2.97347 -0.24298 -1.29767 1.76906 -3.08383 -0.99780 1.10740 1.03676 3.12279 -1.05520 -1.01103 1.07500 -3.10299 -1.32356 1.82677 0.76255 -2.37031 2.81514 -0.31773 0.00691 3.12824 3.14024 -0.02161 1.14448 -1.03500 -3.03128 -3.11771 0.98600 -1.01028 -0.98733 3.11637 1.12010 -1.38885 2.81479 0.79288 0.78620 -1.29335 2.96793 2.81856 0.73901 -1.28289 -0.00200 3.13661 -3.12292 0.01570 2.24884 -0.91299 -1.95815 1.16321 0.06988 -3.09194 0.02353 -3.11656 -3.13104 0.01206 -0.00367 -3.13658 3.14086 0.00794 3.11355 -0.03090 -0.00717 3.13156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000315 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.145022e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.333 1.4614 1.3741 1.366 1.2116 1.2233 1.4779 1.4849 1.3589 1.4317 1.389 1.3783 1.3097 1.3873 1.5357 1.5343 1.0905 1.528 1.0928 1.092 1.4846 1.088 1.0915 1.0932 1.0948 1.0937 1.3602 1.5196 1.0899 1.0895 1.5416 1.0956 1.0957 1.4346 1.0788 1.5036 1.0976 1.095 1.3633 1.0768 1.0773 1.3582 1.0791 1.0781 1.0791 1.3322 1.0892 1.0857 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.3372 107.1475 117.3628 123.2366 115.912 123.8007 128.6046 106.8523 105.9013 112.7185 113.0796 107.4158 111.9541 107.1884 103.796 112.3601 110.2182 106.7455 110.9692 109.9927 106.291 113.2023 107.1012 109.9696 109.6531 109.2005 107.547 124.9617 111.657 123.229 124.9227 118.5241 116.5421 110.3448 111.0911 112.0764 107.815 107.5737 107.7651 116.9497 109.6078 133.4409 111.396 104.4464 108.9023 110.769 111.8564 109.1864 115.6493 109.4817 105.7229 109.9726 109.0461 106.5104 106.7397 125.8314 127.4174 114.2858 107.2437 110.1419 107.5839 110.4426 106.7879 105.4921 121.5427 132.9612 111.2902 121.6956 127.0125 106.1788 127.4373 126.3837 110.3237 116.066 133.6087 110.4428 121.6093 127.9479 125.8721 115.3238 118.7943 121.322 121.7179 116.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.386 177.0082 -106.6603 133.7211 17.1741 179.8592 -0.5281 0.4542 -179.9467 -54.71 73.5318 -172.5562 103.3243 -128.4338 -14.5219 -58.8156 -179.7947 63.6276 141.5391 20.5599 -96.0177 -151.7481 29.4869 6.5776 -172.1874 36.8015 -144.351 -131.9945 46.853 -172.3207 8.3188 -1.4495 179.1899 171.3782 -8.1829 1.0908 -178.4703 -0.2561 179.2763 -0.7057 179.2147 -56.8263 67.4975 -177.4793 174.346 -61.3303 53.6929 61.1536 -174.5227 -59.4995 41.7317 -142.5572 170.3693 -13.9196 -74.3493 101.3618 -176.691 -57.17 63.4487 59.4019 178.9228 -60.4585 -57.928 61.593 -177.7883 -75.8324 104.6701 43.6931 -135.8044 161.2974 -18.2 0.3984 179.2363 179.9229 -1.2392 65.5721 -59.3027 -173.6808 -178.6327 56.4925 -57.8856 -56.5715 178.5536 64.1756 -79.5777 161.2732 45.4264 45.0434 -74.1057 170.0475 161.4893 42.3402 -73.5066 -0.1166 179.7137 -178.9303 0.9 128.8463 -52.3121 -112.1967 66.6449 4.0015 -177.157 1.3491 -178.5649 -179.3956 0.6904 -0.21 -179.7127 179.9574 0.4547 178.3944 -1.7702 -0.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 713 A 688 A 688 1084 713 92 92 2413.7158647597 48 48 48 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 -0.0642811741 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.055908 0.000000 2.257401 4.147710 0.000000 4.710168 4.420908 5.853002 0.000000 2.767440 3.129462 3.574751 2.290481 0.000000 3.779053 5.004278 5.026180 2.284512 2.373867 0.000000 4.406352 6.436429 5.803721 4.395258 4.276702 2.219419 0.000000 2.375029 3.823957 2.420617 3.598748 1.477922 2.881160 4.286992 0.000000 3.715538 4.720382 2.817732 4.333258 2.509097 3.979215 5.478894 1.535664 0.000000 3.496482 2.437473 4.043905 2.731667 1.484907 3.718025 5.696009 2.531118 3.028038 0.000000 1.333039 3.455344 1.211571 4.748907 2.513213 3.903949 4.813334 1.534319 2.544443 3.210010 0.000000 3.647022 4.023718 4.766799 1.223288 1.358899 1.431732 3.603834 2.496477 3.459663 2.411454 3.640725 0.000000 4.917561 5.686120 4.319195 4.027816 2.995193 3.916888 5.585671 2.545298 1.528037 3.528721 3.906889 3.426043 0.000000 3.144102 1.374142 3.585617 4.060848 2.479086 4.741576 6.429297 3.047519 3.597515 1.484560 2.986261 3.614213 4.536249 0.000000 1.461425 3.577046 2.757821 6.059998 4.188305 5.105893 5.346847 3.758311 4.953035 4.710101 2.412825 5.050297 6.269669 3.994062 0.000000 2.462799 4.975742 3.666103 6.830376 5.139062 5.439152 5.037257 4.586735 5.831079 5.936896 3.379094 5.762429 7.053410 5.416263 1.519624 0.000000 3.690362 2.234468 3.395722 5.318008 3.542593 5.861130 7.446835 3.650230 3.822243 2.613615 3.270602 4.804876 4.950390 1.360190 4.246243 5.735385 0.000000 3.101195 6.007729 3.531618 7.316777 5.524037 5.630123 4.995079 4.613541 5.639212 6.502148 3.510813 6.143993 6.819609 6.147194 2.591089 1.541570 6.357506 0.000000 5.108519 6.340293 6.211001 2.876977 3.604998 1.388993 2.259275 4.021977 4.849834 4.866828 5.158366 2.488326 4.402570 6.028087 6.401037 6.568342 7.143566 6.599206 0.000000 3.272355 5.147371 4.788998 3.483543 3.041540 1.378303 1.309675 3.172394 4.503758 4.439001 3.699446 2.532213 4.785833 5.122150 4.372226 4.384878 6.157949 4.558385 2.222396 0.000000 3.925460 2.235949 3.892414 6.268310 4.538295 6.696918 8.049019 4.644202 5.053390 3.717302 3.870162 5.743179 6.285189 2.243261 3.992789 5.500459 1.434591 6.340322 8.048255 6.769830 0.000000 3.552513 1.366020 4.291058 5.776966 4.299408 6.211782 7.460330 4.684086 5.451747 3.593161 3.935034 5.314316 6.603681 2.204800 3.567908 5.027019 2.233502 6.119859 7.578406 6.194437 1.358187 0.000000 5.374898 7.066708 6.579602 4.101941 4.529902 2.190789 1.387271 4.695784 5.647045 5.904254 5.575923 3.569341 5.371055 6.898076 6.488401 6.335300 7.973765 6.241461 1.363322 2.152986 8.750351 8.217055 0.000000 3.142952 6.194934 3.592521 6.541715 4.930947 4.608527 3.819540 3.961020 4.967889 6.144726 3.326661 5.345867 5.911371 6.138666 3.318935 2.558072 6.531662 1.503560 5.397797 3.554515 6.821917 6.605947 4.966533 0.000000 3.624746 6.573499 3.380385 6.535772 4.859966 4.630282 4.122614 3.643674 4.291862 6.091696 3.298515 5.325075 5.132997 6.233612 4.096869 3.682184 6.530979 2.526410 5.293228 3.870884 7.044610 7.041021 4.989393 1.332159 0.000000 2.678796 4.667334 2.935107 3.752029 2.082856 2.373515 3.414561 1.090527 2.130094 3.424536 2.083602 2.565709 2.758921 4.053498 4.020563 4.497008 4.715146 4.305186 3.351893 2.486445 5.625927 5.557959 3.826776 3.345399 2.944429 0.000000 3.976725 4.365186 2.880287 4.690219 2.830310 4.748866 6.379383 2.170777 1.092756 2.790662 2.803800 3.964823 2.173505 3.098014 5.089916 6.177062 3.042405 6.134743 5.711518 5.300940 4.357714 4.953858 6.587321 5.688920 5.106631 3.043285 0.000000 3.967515 5.445660 2.578831 5.302438 3.414949 4.594018 5.735816 2.125338 1.092003 4.035851 2.689186 4.334855 2.160642 4.393506 5.030493 5.745313 4.408589 5.289348 5.392118 4.892722 5.513754 6.012381 5.994043 4.617154 3.742777 2.406869 1.748160 0.000000 4.162184 2.617688 5.048506 2.286363 2.082991 3.833888 5.871790 3.421252 4.007884 1.088000 4.127401 2.439018 4.257037 2.115213 5.326389 6.508482 3.352117 7.212732 4.877759 4.659012 4.267581 3.893079 5.977712 6.840032 6.892055 4.162426 3.824884 5.046315 0.000000 4.288044 3.322238 4.328960 3.165538 2.122090 4.271619 6.336322 2.831091 2.736933 1.091463 3.699668 2.969686 3.002573 2.112106 5.513889 6.748078 2.797390 7.151810 5.258123 5.142397 4.122381 4.303622 6.389796 6.719692 6.464280 3.748487 2.306151 3.786261 1.758146 0.000000 5.823505 6.486032 4.891721 4.983438 4.014332 4.987250 6.590530 3.490774 2.165955 4.332280 4.700920 4.485179 1.093153 5.240090 7.107708 7.913675 5.443262 7.582295 5.367257 5.847809 6.818548 7.304821 6.317540 6.700971 5.792959 3.735203 2.512594 2.488300 5.069998 3.608970 0.000000 5.086046 6.270490 4.681265 4.091824 3.308869 3.511341 4.922061 2.787216 2.176608 4.188187 4.186426 3.420709 1.094845 5.257097 6.452869 7.021239 5.791874 6.657326 3.739004 4.335641 7.054431 7.248999 4.587169 5.558088 4.719945 2.554118 3.085331 2.523471 4.826989 3.855725 1.768050 0.000000 5.128603 5.380789 4.882475 3.266532 2.724700 3.736907 5.690120 2.850340 2.187995 3.017007 4.292723 2.956960 1.093705 4.250539 6.535934 7.418290 4.846900 7.385948 4.204111 4.824225 6.211184 6.420908 5.362536 6.513714 5.894401 3.191794 2.545237 3.083233 3.536784 2.412468 1.764411 1.767933 0.000000 2.029402 3.101542 3.603126 6.072793 4.422469 5.409387 5.760518 4.335896 5.583256 4.724491 3.139277 5.213724 6.844498 3.872967 1.089934 2.161448 4.219448 3.524737 6.736954 4.738595 3.721812 2.984536 6.884330 4.263759 5.115361 4.699986 5.610340 5.820217 5.164489 5.632669 7.717121 7.091474 6.955879 0.000000 2.086738 3.837883 2.343160 6.695103 4.631033 5.850206 6.216789 4.004410 4.925696 4.975357 2.492515 5.676784 6.367757 4.071029 1.089527 2.174644 3.963091 2.850719 7.152296 5.226933 3.613459 3.534526 7.306960 3.741446 4.303281 4.404831 4.910120 4.873050 5.719760 5.634562 7.081682 6.661865 6.723467 1.776389 0.000000 2.707581 5.098272 4.373283 6.467790 5.087533 4.992908 4.356833 4.757612 6.147967 5.993393 3.814342 5.464615 7.213665 5.650550 2.149479 1.095648 6.199961 2.175022 6.042714 3.820319 6.026471 5.353145 5.700984 2.714136 3.959625 4.536643 6.587820 6.180128 6.416802 6.887286 8.157279 7.082716 7.481312 2.470442 3.069991 0.000000 3.367199 5.487643 4.400144 7.782642 6.098912 6.485425 6.025812 5.585370 6.780255 6.762606 4.277301 6.758354 8.063180 6.069333 2.100559 1.095741 6.264060 2.163223 7.619935 5.417834 5.792263 5.299838 7.353191 3.461388 4.590263 5.566709 7.032050 6.665219 7.306214 7.590367 8.894491 8.077863 8.422936 2.421077 2.478672 1.755978 0.000000 4.303366 3.274300 3.453473 5.719067 3.909447 6.251281 7.895083 3.786063 3.516102 3.019422 3.567522 5.198483 4.600985 2.175273 4.928791 6.358702 1.078768 6.764907 7.452114 6.643256 2.258867 3.280835 8.329524 6.851767 6.647280 4.860672 2.544787 4.015313 3.867796 2.811409 4.894060 5.541200 4.595194 5.075016 4.515318 6.898667 6.924446 0.000000 4.130957 6.975597 4.590735 8.238805 6.553095 6.442787 5.487375 5.670208 6.688248 7.562950 4.607504 7.080527 7.822210 7.201018 3.474096 2.141068 7.408393 1.097552 7.307394 5.261881 7.302104 7.032469 6.777255 2.112437 3.155230 5.277911 7.213175 6.287571 8.234657 8.234944 8.574275 7.585328 8.408459 4.276171 3.729124 2.567246 2.348389 7.830450 0.000000 3.325539 6.090136 3.055049 7.722136 5.725727 6.178617 5.807775 4.651115 5.440198 6.568617 3.409267 6.533021 6.734013 6.090400 2.755818 2.176662 6.069899 1.094960 7.195107 5.264515 6.042473 6.048657 6.966690 2.147011 2.668159 4.495069 5.823465 4.955919 7.390606 7.105488 7.380264 6.681921 7.385372 3.771113 2.578670 3.075654 2.589598 6.353778 1.760049 0.000000 5.888956 6.777136 6.830491 2.778193 3.956760 2.157237 3.320313 4.501654 5.072678 5.027454 5.807295 2.766367 4.322049 6.342525 7.248441 7.536831 7.460057 7.568732 1.076800 3.245682 8.476321 8.067614 2.240329 6.360377 6.131750 3.962925 5.878535 5.700196 4.941091 5.248707 5.184607 3.680886 3.958050 7.554921 7.945056 7.052144 8.593972 7.687660 8.316395 8.097262 0.000000 2.346884 4.467992 4.130920 3.883300 2.934707 2.149565 2.138825 2.957647 4.440346 4.218953 3.044819 2.848513 5.050016 4.597242 3.328043 3.377306 5.556689 3.752811 3.248380 1.077310 5.998360 5.381194 3.206699 3.026269 3.594096 2.487091 5.110637 4.783630 4.529686 5.037424 6.105719 4.776732 5.140182 3.681612 4.234521 2.845948 4.398415 6.131821 4.512374 4.467061 4.222117 0.000000 4.693463 3.276523 4.352837 7.334428 5.542845 7.696805 8.962048 5.493968 5.774104 4.742764 4.582980 6.782813 7.065944 3.290087 4.515724 5.959329 2.259317 6.746090 9.051082 7.705422 1.079070 2.178944 9.713615 7.384467 7.595990 6.461096 5.014682 6.099049 5.319328 5.044529 7.501942 7.862813 7.072477 4.274066 3.925988 6.607811 6.099132 2.746062 7.649321 6.316360 9.495446 6.889624 0.000000 4.030182 2.079109 5.037727 6.403640 5.088848 6.768656 7.819753 5.515338 6.416355 4.491139 4.666079 5.974970 7.571627 3.200788 3.741264 5.055862 3.304011 6.322668 8.129719 6.609596 2.242106 1.078145 8.666680 6.958715 7.563148 6.293642 5.985524 6.944116 4.645987 5.285932 8.318040 8.152550 7.378202 2.907467 3.801398 5.312301 5.145065 4.335594 7.127306 6.333969 8.680526 5.731386 2.743330 0.000000 6.392123 8.141198 7.531676 5.010801 5.581423 3.247009 2.158286 5.695305 6.548843 6.945564 6.577084 4.588119 6.154014 7.970182 7.450710 7.169063 9.038084 6.969568 2.198285 3.176442 9.824745 9.290088 1.079097 5.639436 5.618666 4.775659 7.527295 6.825905 6.993409 7.383534 7.024519 5.271736 6.173724 7.867808 8.270974 6.498108 8.159732 9.365490 7.394003 7.723512 2.761484 4.193749 10.781683 9.721340 0.000000 3.435826 6.369687 4.390748 6.265560 4.985522 4.192515 2.985587 4.269360 5.435308 6.294890 3.866419 5.134489 6.202752 6.430069 3.714604 2.833765 7.017510 2.201796 4.854824 2.964125 7.314539 6.919740 4.233304 1.089165 2.087743 3.525046 6.223352 5.240596 6.846665 6.954215 7.081082 5.739895 6.687591 4.484081 4.376141 2.544053 3.744385 7.430178 2.557706 3.093690 5.882645 2.558317 7.970007 7.200581 4.848822 0.000000 4.216532 7.029964 4.069515 6.276434 4.873096 4.264996 3.680012 3.734103 4.271860 6.211306 3.826531 5.117412 4.796097 6.598708 4.926639 4.557659 7.015825 3.509850 4.674428 3.642875 7.685133 7.659332 4.318508 2.111213 1.085726 2.823387 5.230334 3.771624 6.953687 6.509396 5.446097 4.180210 5.563029 5.883961 5.224975 4.650369 5.521813 7.082835 4.060916 3.750009 5.455647 3.679833 8.316723 8.233085 4.841753 2.421345 0.000000 3.890855 6.705981 2.983876 7.056567 5.171109 5.356725 5.132454 3.795238 4.136206 6.238843 3.289617 5.845339 5.119333 6.246789 4.252631 4.024810 6.319383 2.800102 6.087739 4.747815 6.832765 7.028877 5.929933 2.115878 1.086475 3.327081 4.826443 3.379534 7.147528 6.493782 5.624090 4.855938 5.985405 5.328054 4.179203 4.548061 4.824907 6.301715 3.462370 2.490129 6.842391 4.398527 7.266446 7.613115 6.582203 3.069933 1.851708 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734906 0.2204161 0.1635995 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29148698529 -1165.29148699 1 1.160433325102e+03 -7.543970541850e+03 2.804592413583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.16D+02 3.94D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.89D+01 8.87D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.82D-01 4.12D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.61D-03 3.02D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.45D-06 1.23D-04. 127 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 6.01D-09 4.91D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 8.68D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.19D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.638 20.678 313.508 6.060 -19.070 301.327 366.210 24.057 342.120 15.394 -16.908 346.927 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT189057.200S Mon Jan 17 15:26:59 2022 1.78473800e+00 3.36476951e-01 7.93536602e-01 3.50637549e+02 2.06783210e+01 3.13507801e+02 6.06005293e+00 -1.90696498e+01 3.01327209e+02 -8.9041 -0.0010 -0.0007 0.0005 5.2969 12.6099 29.1958 39.5949 42.2081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1839 39.4500 42.1955 53.3925 55.1608 65.8144 68.8892 85.1116 90.6795 102.3611 111.4764 126.5947 131.6405 149.3175 158.0394 189.7341 198.8527 224.8703 247.8860 264.3207 285.6200 305.8734 313.2955 341.9631 348.9983 357.3998 365.2204 398.7314 424.4921 433.5083 486.3940 525.2209 558.5066 595.1948 610.3107 641.2319 643.8446 663.9343 671.9846 713.9628 749.8242 752.3142 760.0655 765.4430 788.3188 797.5692 838.3797 849.4207 864.9217 871.2442 879.4857 889.0880 892.1884 895.3803 901.8472 919.2920 920.3423 926.4111 936.1761 945.9786 970.7198 977.6859 1001.5649 1021.7546 1032.9200 1036.9246 1053.3057 1059.3855 1080.7115 1085.0030 1090.8628 1102.1009 1119.8521 1138.6514 1156.4052 1170.7126 1180.2237 1207.5643 1228.0506 1234.4563 1246.2425 1247.9001 1252.3690 1276.4919 1297.1133 1302.9040 1310.4603 1316.5402 1322.0395 1324.5268 1353.7779 1354.0079 1374.9308 1386.3880 1393.0096 1401.1103 1405.9649 1417.0658 1420.8477 1436.8070 1444.9274 1464.8726 1468.9644 1472.1833 1487.7670 1491.7307 1495.3764 1504.2176 1506.8548 1527.3768 1550.6020 1636.3902 1682.8242 1693.0144 1740.3294 3003.4582 3023.3233 3023.4662 3052.6933 3059.0402 3061.5833 3077.2015 3082.1725 3084.1752 3092.4531 3096.9048 3108.7584 3114.5207 3124.0910 3138.3288 3138.9296 3201.0952 3238.8959 3243.3842 3249.7150 3270.3086 3270.8997 3281.9828 5.3481 4.9739 5.0766 4.2090 4.5195 4.2308 3.6182 5.1004 4.7270 6.2363 6.1809 4.6473 3.6281 2.8497 2.8808 3.1448 2.9697 2.8825 5.5880 1.4998 3.8276 4.6393 2.7783 2.7682 2.9408 2.3305 3.0175 5.4527 5.0165 2.3639 2.6791 2.9067 4.3526 5.3231 2.8809 1.4108 3.9943 4.3254 3.8954 3.9850 1.4043 1.3006 3.5899 4.2661 2.5192 2.3509 1.3779 2.5632 1.3761 2.1757 2.2237 1.4347 1.4501 1.8779 5.9438 3.4229 5.2652 2.2640 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF24/op #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 pefurazoate CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 713 A 688 A 688 1084 713 92 92 2413.7158647597 48 48 48 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 -0.0642811741 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.055908 0.000000 2.257401 4.147710 0.000000 4.710168 4.420908 5.853002 0.000000 2.767440 3.129462 3.574751 2.290481 0.000000 3.779053 5.004278 5.026180 2.284512 2.373867 0.000000 4.406352 6.436429 5.803721 4.395258 4.276702 2.219419 0.000000 2.375029 3.823957 2.420617 3.598748 1.477922 2.881160 4.286992 0.000000 3.715538 4.720382 2.817732 4.333258 2.509097 3.979215 5.478894 1.535664 0.000000 3.496482 2.437473 4.043905 2.731667 1.484907 3.718025 5.696009 2.531118 3.028038 0.000000 1.333039 3.455344 1.211571 4.748907 2.513213 3.903949 4.813334 1.534319 2.544443 3.210010 0.000000 3.647022 4.023718 4.766799 1.223288 1.358899 1.431732 3.603834 2.496477 3.459663 2.411454 3.640725 0.000000 4.917561 5.686120 4.319195 4.027816 2.995193 3.916888 5.585671 2.545298 1.528037 3.528721 3.906889 3.426043 0.000000 3.144102 1.374142 3.585617 4.060848 2.479086 4.741576 6.429297 3.047519 3.597515 1.484560 2.986261 3.614213 4.536249 0.000000 1.461425 3.577046 2.757821 6.059998 4.188305 5.105893 5.346847 3.758311 4.953035 4.710101 2.412825 5.050297 6.269669 3.994062 0.000000 2.462799 4.975742 3.666103 6.830376 5.139062 5.439152 5.037257 4.586735 5.831079 5.936896 3.379094 5.762429 7.053410 5.416263 1.519624 0.000000 3.690362 2.234468 3.395722 5.318008 3.542593 5.861130 7.446835 3.650230 3.822243 2.613615 3.270602 4.804876 4.950390 1.360190 4.246243 5.735385 0.000000 3.101195 6.007729 3.531618 7.316777 5.524037 5.630123 4.995079 4.613541 5.639212 6.502148 3.510813 6.143993 6.819609 6.147194 2.591089 1.541570 6.357506 0.000000 5.108519 6.340293 6.211001 2.876977 3.604998 1.388993 2.259275 4.021977 4.849834 4.866828 5.158366 2.488326 4.402570 6.028087 6.401037 6.568342 7.143566 6.599206 0.000000 3.272355 5.147371 4.788998 3.483543 3.041540 1.378303 1.309675 3.172394 4.503758 4.439001 3.699446 2.532213 4.785833 5.122150 4.372226 4.384878 6.157949 4.558385 2.222396 0.000000 3.925460 2.235949 3.892414 6.268310 4.538295 6.696918 8.049019 4.644202 5.053390 3.717302 3.870162 5.743179 6.285189 2.243261 3.992789 5.500459 1.434591 6.340322 8.048255 6.769830 0.000000 3.552513 1.366020 4.291058 5.776966 4.299408 6.211782 7.460330 4.684086 5.451747 3.593161 3.935034 5.314316 6.603681 2.204800 3.567908 5.027019 2.233502 6.119859 7.578406 6.194437 1.358187 0.000000 5.374898 7.066708 6.579602 4.101941 4.529902 2.190789 1.387271 4.695784 5.647045 5.904254 5.575923 3.569341 5.371055 6.898076 6.488401 6.335300 7.973765 6.241461 1.363322 2.152986 8.750351 8.217055 0.000000 3.142952 6.194934 3.592521 6.541715 4.930947 4.608527 3.819540 3.961020 4.967889 6.144726 3.326661 5.345867 5.911371 6.138666 3.318935 2.558072 6.531662 1.503560 5.397797 3.554515 6.821917 6.605947 4.966533 0.000000 3.624746 6.573499 3.380385 6.535772 4.859966 4.630282 4.122614 3.643674 4.291862 6.091696 3.298515 5.325075 5.132997 6.233612 4.096869 3.682184 6.530979 2.526410 5.293228 3.870884 7.044610 7.041021 4.989393 1.332159 0.000000 2.678796 4.667334 2.935107 3.752029 2.082856 2.373515 3.414561 1.090527 2.130094 3.424536 2.083602 2.565709 2.758921 4.053498 4.020563 4.497008 4.715146 4.305186 3.351893 2.486445 5.625927 5.557959 3.826776 3.345399 2.944429 0.000000 3.976725 4.365186 2.880287 4.690219 2.830310 4.748866 6.379383 2.170777 1.092756 2.790662 2.803800 3.964823 2.173505 3.098014 5.089916 6.177062 3.042405 6.134743 5.711518 5.300940 4.357714 4.953858 6.587321 5.688920 5.106631 3.043285 0.000000 3.967515 5.445660 2.578831 5.302438 3.414949 4.594018 5.735816 2.125338 1.092003 4.035851 2.689186 4.334855 2.160642 4.393506 5.030493 5.745313 4.408589 5.289348 5.392118 4.892722 5.513754 6.012381 5.994043 4.617154 3.742777 2.406869 1.748160 0.000000 4.162184 2.617688 5.048506 2.286363 2.082991 3.833888 5.871790 3.421252 4.007884 1.088000 4.127401 2.439018 4.257037 2.115213 5.326389 6.508482 3.352117 7.212732 4.877759 4.659012 4.267581 3.893079 5.977712 6.840032 6.892055 4.162426 3.824884 5.046315 0.000000 4.288044 3.322238 4.328960 3.165538 2.122090 4.271619 6.336322 2.831091 2.736933 1.091463 3.699668 2.969686 3.002573 2.112106 5.513889 6.748078 2.797390 7.151810 5.258123 5.142397 4.122381 4.303622 6.389796 6.719692 6.464280 3.748487 2.306151 3.786261 1.758146 0.000000 5.823505 6.486032 4.891721 4.983438 4.014332 4.987250 6.590530 3.490774 2.165955 4.332280 4.700920 4.485179 1.093153 5.240090 7.107708 7.913675 5.443262 7.582295 5.367257 5.847809 6.818548 7.304821 6.317540 6.700971 5.792959 3.735203 2.512594 2.488300 5.069998 3.608970 0.000000 5.086046 6.270490 4.681265 4.091824 3.308869 3.511341 4.922061 2.787216 2.176608 4.188187 4.186426 3.420709 1.094845 5.257097 6.452869 7.021239 5.791874 6.657326 3.739004 4.335641 7.054431 7.248999 4.587169 5.558088 4.719945 2.554118 3.085331 2.523471 4.826989 3.855725 1.768050 0.000000 5.128603 5.380789 4.882475 3.266532 2.724700 3.736907 5.690120 2.850340 2.187995 3.017007 4.292723 2.956960 1.093705 4.250539 6.535934 7.418290 4.846900 7.385948 4.204111 4.824225 6.211184 6.420908 5.362536 6.513714 5.894401 3.191794 2.545237 3.083233 3.536784 2.412468 1.764411 1.767933 0.000000 2.029402 3.101542 3.603126 6.072793 4.422469 5.409387 5.760518 4.335896 5.583256 4.724491 3.139277 5.213724 6.844498 3.872967 1.089934 2.161448 4.219448 3.524737 6.736954 4.738595 3.721812 2.984536 6.884330 4.263759 5.115361 4.699986 5.610340 5.820217 5.164489 5.632669 7.717121 7.091474 6.955879 0.000000 2.086738 3.837883 2.343160 6.695103 4.631033 5.850206 6.216789 4.004410 4.925696 4.975357 2.492515 5.676784 6.367757 4.071029 1.089527 2.174644 3.963091 2.850719 7.152296 5.226933 3.613459 3.534526 7.306960 3.741446 4.303281 4.404831 4.910120 4.873050 5.719760 5.634562 7.081682 6.661865 6.723467 1.776389 0.000000 2.707581 5.098272 4.373283 6.467790 5.087533 4.992908 4.356833 4.757612 6.147967 5.993393 3.814342 5.464615 7.213665 5.650550 2.149479 1.095648 6.199961 2.175022 6.042714 3.820319 6.026471 5.353145 5.700984 2.714136 3.959625 4.536643 6.587820 6.180128 6.416802 6.887286 8.157279 7.082716 7.481312 2.470442 3.069991 0.000000 3.367199 5.487643 4.400144 7.782642 6.098912 6.485425 6.025812 5.585370 6.780255 6.762606 4.277301 6.758354 8.063180 6.069333 2.100559 1.095741 6.264060 2.163223 7.619935 5.417834 5.792263 5.299838 7.353191 3.461388 4.590263 5.566709 7.032050 6.665219 7.306214 7.590367 8.894491 8.077863 8.422936 2.421077 2.478672 1.755978 0.000000 4.303366 3.274300 3.453473 5.719067 3.909447 6.251281 7.895083 3.786063 3.516102 3.019422 3.567522 5.198483 4.600985 2.175273 4.928791 6.358702 1.078768 6.764907 7.452114 6.643256 2.258867 3.280835 8.329524 6.851767 6.647280 4.860672 2.544787 4.015313 3.867796 2.811409 4.894060 5.541200 4.595194 5.075016 4.515318 6.898667 6.924446 0.000000 4.130957 6.975597 4.590735 8.238805 6.553095 6.442787 5.487375 5.670208 6.688248 7.562950 4.607504 7.080527 7.822210 7.201018 3.474096 2.141068 7.408393 1.097552 7.307394 5.261881 7.302104 7.032469 6.777255 2.112437 3.155230 5.277911 7.213175 6.287571 8.234657 8.234944 8.574275 7.585328 8.408459 4.276171 3.729124 2.567246 2.348389 7.830450 0.000000 3.325539 6.090136 3.055049 7.722136 5.725727 6.178617 5.807775 4.651115 5.440198 6.568617 3.409267 6.533021 6.734013 6.090400 2.755818 2.176662 6.069899 1.094960 7.195107 5.264515 6.042473 6.048657 6.966690 2.147011 2.668159 4.495069 5.823465 4.955919 7.390606 7.105488 7.380264 6.681921 7.385372 3.771113 2.578670 3.075654 2.589598 6.353778 1.760049 0.000000 5.888956 6.777136 6.830491 2.778193 3.956760 2.157237 3.320313 4.501654 5.072678 5.027454 5.807295 2.766367 4.322049 6.342525 7.248441 7.536831 7.460057 7.568732 1.076800 3.245682 8.476321 8.067614 2.240329 6.360377 6.131750 3.962925 5.878535 5.700196 4.941091 5.248707 5.184607 3.680886 3.958050 7.554921 7.945056 7.052144 8.593972 7.687660 8.316395 8.097262 0.000000 2.346884 4.467992 4.130920 3.883300 2.934707 2.149565 2.138825 2.957647 4.440346 4.218953 3.044819 2.848513 5.050016 4.597242 3.328043 3.377306 5.556689 3.752811 3.248380 1.077310 5.998360 5.381194 3.206699 3.026269 3.594096 2.487091 5.110637 4.783630 4.529686 5.037424 6.105719 4.776732 5.140182 3.681612 4.234521 2.845948 4.398415 6.131821 4.512374 4.467061 4.222117 0.000000 4.693463 3.276523 4.352837 7.334428 5.542845 7.696805 8.962048 5.493968 5.774104 4.742764 4.582980 6.782813 7.065944 3.290087 4.515724 5.959329 2.259317 6.746090 9.051082 7.705422 1.079070 2.178944 9.713615 7.384467 7.595990 6.461096 5.014682 6.099049 5.319328 5.044529 7.501942 7.862813 7.072477 4.274066 3.925988 6.607811 6.099132 2.746062 7.649321 6.316360 9.495446 6.889624 0.000000 4.030182 2.079109 5.037727 6.403640 5.088848 6.768656 7.819753 5.515338 6.416355 4.491139 4.666079 5.974970 7.571627 3.200788 3.741264 5.055862 3.304011 6.322668 8.129719 6.609596 2.242106 1.078145 8.666680 6.958715 7.563148 6.293642 5.985524 6.944116 4.645987 5.285932 8.318040 8.152550 7.378202 2.907467 3.801398 5.312301 5.145065 4.335594 7.127306 6.333969 8.680526 5.731386 2.743330 0.000000 6.392123 8.141198 7.531676 5.010801 5.581423 3.247009 2.158286 5.695305 6.548843 6.945564 6.577084 4.588119 6.154014 7.970182 7.450710 7.169063 9.038084 6.969568 2.198285 3.176442 9.824745 9.290088 1.079097 5.639436 5.618666 4.775659 7.527295 6.825905 6.993409 7.383534 7.024519 5.271736 6.173724 7.867808 8.270974 6.498108 8.159732 9.365490 7.394003 7.723512 2.761484 4.193749 10.781683 9.721340 0.000000 3.435826 6.369687 4.390748 6.265560 4.985522 4.192515 2.985587 4.269360 5.435308 6.294890 3.866419 5.134489 6.202752 6.430069 3.714604 2.833765 7.017510 2.201796 4.854824 2.964125 7.314539 6.919740 4.233304 1.089165 2.087743 3.525046 6.223352 5.240596 6.846665 6.954215 7.081082 5.739895 6.687591 4.484081 4.376141 2.544053 3.744385 7.430178 2.557706 3.093690 5.882645 2.558317 7.970007 7.200581 4.848822 0.000000 4.216532 7.029964 4.069515 6.276434 4.873096 4.264996 3.680012 3.734103 4.271860 6.211306 3.826531 5.117412 4.796097 6.598708 4.926639 4.557659 7.015825 3.509850 4.674428 3.642875 7.685133 7.659332 4.318508 2.111213 1.085726 2.823387 5.230334 3.771624 6.953687 6.509396 5.446097 4.180210 5.563029 5.883961 5.224975 4.650369 5.521813 7.082835 4.060916 3.750009 5.455647 3.679833 8.316723 8.233085 4.841753 2.421345 0.000000 3.890855 6.705981 2.983876 7.056567 5.171109 5.356725 5.132454 3.795238 4.136206 6.238843 3.289617 5.845339 5.119333 6.246789 4.252631 4.024810 6.319383 2.800102 6.087739 4.747815 6.832765 7.028877 5.929933 2.115878 1.086475 3.327081 4.826443 3.379534 7.147528 6.493782 5.624090 4.855938 5.985405 5.328054 4.179203 4.548061 4.824907 6.301715 3.462370 2.490129 6.842391 4.398527 7.266446 7.613115 6.582203 3.069933 1.851708 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734906 0.2204161 0.1635995 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29148698529 -1165.29148699 1 1.160433326300e+03 -7.543970541119e+03 2.804592411653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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. PT1453.300S Mon Jan 17 15:28:04 2022 GINC-CIBELES2-301 PAULAPLA 17-Jan-2022 0 Wavefunction pefurazoate CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.291487 RMSD=2.586e-09 Dipole=-1.6031737,-0.9464257,0.6799364 Quadrupole=-2.4764795,4.1950086,-1.7185292,4.3994502,3.4253481,16.490666 PG=C01 [X(C18H23N3O4)] 0 -0.1996453653 -1.3578741273 -0.3874753396 0 -2.6117775968 -0.0928316921 -1.7730663221 0 -0.9859214783 -1.6571916881 1.7072888049 0 0.2234786608 3.2561502323 -1.2344892406 0 -0.4275902949 1.3837545189 -0.0870798457 0 1.8583651236 1.8065186353 -0.5676232829 0 3.7146940777 0.6175748348 -0.825067006 0 -0.1288980791 0.5153396897 1.0708897017 0 -0.7020646953 1.0627531251 2.3862152461 0 -1.851516764 1.7233712908 -0.3361655814 0 -0.5204309125 -0.9501805923 0.8404801328 0 0.488378998 2.2139259031 -0.6513683271 0 -0.2057708674 2.4749132969 2.6934507939 0 -2.708215629 0.5303350147 -0.552152802 0 -0.438564091 -2.7492698613 -0.7652287591 0 0.8608355036 -3.5332182569 -0.8442450993 0 -3.6217363 -0.1172828679 0.2199794646 0 1.6109328825 -3.7178731048 0.4898068 0 2.9181317061 2.6888821408 -0.4013948663 0 2.4059129419 0.570416712 -0.835882975 0 -4.1186755021 -1.2140171096 -0.5599419601 0 -3.4727700559 -1.1531654593 -1.7531622699 0 4.0452398814 1.9354117345 -0.54477071 0 2.4114289893 -2.520064281 0.9200993573 0 2.3583167266 -1.9340328769 2.115254128 0 0.955430689 0.4804954478 1.1816463152 0 -1.7940716556 1.0278204281 2.3658153227 0 -0.3883337037 0.3767220552 3.1757747164 0 -1.879226618 2.3584578635 -1.2191380986 0 -2.2479686847 2.3035200302 0.4990263132 0 -0.5859559673 2.8089605057 3.6623964451 0 0.887846241 2.508239593 2.7331639328 0 -0.5346314298 3.1986971759 1.9423332924 0 -0.9128655933 -2.6875286894 -1.7446072265 0 -1.1372095527 -3.1924847803 -0.0563399578 0 1.522517508 -3.0701596797 -1.5846496033 0 0.5898890332 -4.5178589822 -1.2413846823 0 -3.8933665034 0.1444863467 1.2306401269 0 2.3099573697 -4.5535540785 0.3570594531 0 0.9108938581 -4.0133152454 1.2782202594 0 2.7547376568 3.7326790999 -0.1933337395 0 1.7896047667 -0.2914794793 -1.0305540848 0 -4.8544308176 -1.9469876088 -0.2670078331 0 -3.5112333215 -1.7491030958 -2.6508119339 0 5.072445662 2.2557884624 -0.4631776194 0 3.1013073111 -2.1282551337 0.1738856127 0 2.9905683981 -1.084882907 2.3560910737 0 1.6812324195 -2.2798323561 2.8914033352 Gaussian 16 17-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF24/op #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 pefurazoate CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 713 A 688 A 688 1084 713 92 92 2413.7158647597 48 48 48 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 -0.0642811741 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.055908 0.000000 2.257401 4.147710 0.000000 4.710168 4.420908 5.853002 0.000000 2.767440 3.129462 3.574751 2.290481 0.000000 3.779053 5.004278 5.026180 2.284512 2.373867 0.000000 4.406352 6.436429 5.803721 4.395258 4.276702 2.219419 0.000000 2.375029 3.823957 2.420617 3.598748 1.477922 2.881160 4.286992 0.000000 3.715538 4.720382 2.817732 4.333258 2.509097 3.979215 5.478894 1.535664 0.000000 3.496482 2.437473 4.043905 2.731667 1.484907 3.718025 5.696009 2.531118 3.028038 0.000000 1.333039 3.455344 1.211571 4.748907 2.513213 3.903949 4.813334 1.534319 2.544443 3.210010 0.000000 3.647022 4.023718 4.766799 1.223288 1.358899 1.431732 3.603834 2.496477 3.459663 2.411454 3.640725 0.000000 4.917561 5.686120 4.319195 4.027816 2.995193 3.916888 5.585671 2.545298 1.528037 3.528721 3.906889 3.426043 0.000000 3.144102 1.374142 3.585617 4.060848 2.479086 4.741576 6.429297 3.047519 3.597515 1.484560 2.986261 3.614213 4.536249 0.000000 1.461425 3.577046 2.757821 6.059998 4.188305 5.105893 5.346847 3.758311 4.953035 4.710101 2.412825 5.050297 6.269669 3.994062 0.000000 2.462799 4.975742 3.666103 6.830376 5.139062 5.439152 5.037257 4.586735 5.831079 5.936896 3.379094 5.762429 7.053410 5.416263 1.519624 0.000000 3.690362 2.234468 3.395722 5.318008 3.542593 5.861130 7.446835 3.650230 3.822243 2.613615 3.270602 4.804876 4.950390 1.360190 4.246243 5.735385 0.000000 3.101195 6.007729 3.531618 7.316777 5.524037 5.630123 4.995079 4.613541 5.639212 6.502148 3.510813 6.143993 6.819609 6.147194 2.591089 1.541570 6.357506 0.000000 5.108519 6.340293 6.211001 2.876977 3.604998 1.388993 2.259275 4.021977 4.849834 4.866828 5.158366 2.488326 4.402570 6.028087 6.401037 6.568342 7.143566 6.599206 0.000000 3.272355 5.147371 4.788998 3.483543 3.041540 1.378303 1.309675 3.172394 4.503758 4.439001 3.699446 2.532213 4.785833 5.122150 4.372226 4.384878 6.157949 4.558385 2.222396 0.000000 3.925460 2.235949 3.892414 6.268310 4.538295 6.696918 8.049019 4.644202 5.053390 3.717302 3.870162 5.743179 6.285189 2.243261 3.992789 5.500459 1.434591 6.340322 8.048255 6.769830 0.000000 3.552513 1.366020 4.291058 5.776966 4.299408 6.211782 7.460330 4.684086 5.451747 3.593161 3.935034 5.314316 6.603681 2.204800 3.567908 5.027019 2.233502 6.119859 7.578406 6.194437 1.358187 0.000000 5.374898 7.066708 6.579602 4.101941 4.529902 2.190789 1.387271 4.695784 5.647045 5.904254 5.575923 3.569341 5.371055 6.898076 6.488401 6.335300 7.973765 6.241461 1.363322 2.152986 8.750351 8.217055 0.000000 3.142952 6.194934 3.592521 6.541715 4.930947 4.608527 3.819540 3.961020 4.967889 6.144726 3.326661 5.345867 5.911371 6.138666 3.318935 2.558072 6.531662 1.503560 5.397797 3.554515 6.821917 6.605947 4.966533 0.000000 3.624746 6.573499 3.380385 6.535772 4.859966 4.630282 4.122614 3.643674 4.291862 6.091696 3.298515 5.325075 5.132997 6.233612 4.096869 3.682184 6.530979 2.526410 5.293228 3.870884 7.044610 7.041021 4.989393 1.332159 0.000000 2.678796 4.667334 2.935107 3.752029 2.082856 2.373515 3.414561 1.090527 2.130094 3.424536 2.083602 2.565709 2.758921 4.053498 4.020563 4.497008 4.715146 4.305186 3.351893 2.486445 5.625927 5.557959 3.826776 3.345399 2.944429 0.000000 3.976725 4.365186 2.880287 4.690219 2.830310 4.748866 6.379383 2.170777 1.092756 2.790662 2.803800 3.964823 2.173505 3.098014 5.089916 6.177062 3.042405 6.134743 5.711518 5.300940 4.357714 4.953858 6.587321 5.688920 5.106631 3.043285 0.000000 3.967515 5.445660 2.578831 5.302438 3.414949 4.594018 5.735816 2.125338 1.092003 4.035851 2.689186 4.334855 2.160642 4.393506 5.030493 5.745313 4.408589 5.289348 5.392118 4.892722 5.513754 6.012381 5.994043 4.617154 3.742777 2.406869 1.748160 0.000000 4.162184 2.617688 5.048506 2.286363 2.082991 3.833888 5.871790 3.421252 4.007884 1.088000 4.127401 2.439018 4.257037 2.115213 5.326389 6.508482 3.352117 7.212732 4.877759 4.659012 4.267581 3.893079 5.977712 6.840032 6.892055 4.162426 3.824884 5.046315 0.000000 4.288044 3.322238 4.328960 3.165538 2.122090 4.271619 6.336322 2.831091 2.736933 1.091463 3.699668 2.969686 3.002573 2.112106 5.513889 6.748078 2.797390 7.151810 5.258123 5.142397 4.122381 4.303622 6.389796 6.719692 6.464280 3.748487 2.306151 3.786261 1.758146 0.000000 5.823505 6.486032 4.891721 4.983438 4.014332 4.987250 6.590530 3.490774 2.165955 4.332280 4.700920 4.485179 1.093153 5.240090 7.107708 7.913675 5.443262 7.582295 5.367257 5.847809 6.818548 7.304821 6.317540 6.700971 5.792959 3.735203 2.512594 2.488300 5.069998 3.608970 0.000000 5.086046 6.270490 4.681265 4.091824 3.308869 3.511341 4.922061 2.787216 2.176608 4.188187 4.186426 3.420709 1.094845 5.257097 6.452869 7.021239 5.791874 6.657326 3.739004 4.335641 7.054431 7.248999 4.587169 5.558088 4.719945 2.554118 3.085331 2.523471 4.826989 3.855725 1.768050 0.000000 5.128603 5.380789 4.882475 3.266532 2.724700 3.736907 5.690120 2.850340 2.187995 3.017007 4.292723 2.956960 1.093705 4.250539 6.535934 7.418290 4.846900 7.385948 4.204111 4.824225 6.211184 6.420908 5.362536 6.513714 5.894401 3.191794 2.545237 3.083233 3.536784 2.412468 1.764411 1.767933 0.000000 2.029402 3.101542 3.603126 6.072793 4.422469 5.409387 5.760518 4.335896 5.583256 4.724491 3.139277 5.213724 6.844498 3.872967 1.089934 2.161448 4.219448 3.524737 6.736954 4.738595 3.721812 2.984536 6.884330 4.263759 5.115361 4.699986 5.610340 5.820217 5.164489 5.632669 7.717121 7.091474 6.955879 0.000000 2.086738 3.837883 2.343160 6.695103 4.631033 5.850206 6.216789 4.004410 4.925696 4.975357 2.492515 5.676784 6.367757 4.071029 1.089527 2.174644 3.963091 2.850719 7.152296 5.226933 3.613459 3.534526 7.306960 3.741446 4.303281 4.404831 4.910120 4.873050 5.719760 5.634562 7.081682 6.661865 6.723467 1.776389 0.000000 2.707581 5.098272 4.373283 6.467790 5.087533 4.992908 4.356833 4.757612 6.147967 5.993393 3.814342 5.464615 7.213665 5.650550 2.149479 1.095648 6.199961 2.175022 6.042714 3.820319 6.026471 5.353145 5.700984 2.714136 3.959625 4.536643 6.587820 6.180128 6.416802 6.887286 8.157279 7.082716 7.481312 2.470442 3.069991 0.000000 3.367199 5.487643 4.400144 7.782642 6.098912 6.485425 6.025812 5.585370 6.780255 6.762606 4.277301 6.758354 8.063180 6.069333 2.100559 1.095741 6.264060 2.163223 7.619935 5.417834 5.792263 5.299838 7.353191 3.461388 4.590263 5.566709 7.032050 6.665219 7.306214 7.590367 8.894491 8.077863 8.422936 2.421077 2.478672 1.755978 0.000000 4.303366 3.274300 3.453473 5.719067 3.909447 6.251281 7.895083 3.786063 3.516102 3.019422 3.567522 5.198483 4.600985 2.175273 4.928791 6.358702 1.078768 6.764907 7.452114 6.643256 2.258867 3.280835 8.329524 6.851767 6.647280 4.860672 2.544787 4.015313 3.867796 2.811409 4.894060 5.541200 4.595194 5.075016 4.515318 6.898667 6.924446 0.000000 4.130957 6.975597 4.590735 8.238805 6.553095 6.442787 5.487375 5.670208 6.688248 7.562950 4.607504 7.080527 7.822210 7.201018 3.474096 2.141068 7.408393 1.097552 7.307394 5.261881 7.302104 7.032469 6.777255 2.112437 3.155230 5.277911 7.213175 6.287571 8.234657 8.234944 8.574275 7.585328 8.408459 4.276171 3.729124 2.567246 2.348389 7.830450 0.000000 3.325539 6.090136 3.055049 7.722136 5.725727 6.178617 5.807775 4.651115 5.440198 6.568617 3.409267 6.533021 6.734013 6.090400 2.755818 2.176662 6.069899 1.094960 7.195107 5.264515 6.042473 6.048657 6.966690 2.147011 2.668159 4.495069 5.823465 4.955919 7.390606 7.105488 7.380264 6.681921 7.385372 3.771113 2.578670 3.075654 2.589598 6.353778 1.760049 0.000000 5.888956 6.777136 6.830491 2.778193 3.956760 2.157237 3.320313 4.501654 5.072678 5.027454 5.807295 2.766367 4.322049 6.342525 7.248441 7.536831 7.460057 7.568732 1.076800 3.245682 8.476321 8.067614 2.240329 6.360377 6.131750 3.962925 5.878535 5.700196 4.941091 5.248707 5.184607 3.680886 3.958050 7.554921 7.945056 7.052144 8.593972 7.687660 8.316395 8.097262 0.000000 2.346884 4.467992 4.130920 3.883300 2.934707 2.149565 2.138825 2.957647 4.440346 4.218953 3.044819 2.848513 5.050016 4.597242 3.328043 3.377306 5.556689 3.752811 3.248380 1.077310 5.998360 5.381194 3.206699 3.026269 3.594096 2.487091 5.110637 4.783630 4.529686 5.037424 6.105719 4.776732 5.140182 3.681612 4.234521 2.845948 4.398415 6.131821 4.512374 4.467061 4.222117 0.000000 4.693463 3.276523 4.352837 7.334428 5.542845 7.696805 8.962048 5.493968 5.774104 4.742764 4.582980 6.782813 7.065944 3.290087 4.515724 5.959329 2.259317 6.746090 9.051082 7.705422 1.079070 2.178944 9.713615 7.384467 7.595990 6.461096 5.014682 6.099049 5.319328 5.044529 7.501942 7.862813 7.072477 4.274066 3.925988 6.607811 6.099132 2.746062 7.649321 6.316360 9.495446 6.889624 0.000000 4.030182 2.079109 5.037727 6.403640 5.088848 6.768656 7.819753 5.515338 6.416355 4.491139 4.666079 5.974970 7.571627 3.200788 3.741264 5.055862 3.304011 6.322668 8.129719 6.609596 2.242106 1.078145 8.666680 6.958715 7.563148 6.293642 5.985524 6.944116 4.645987 5.285932 8.318040 8.152550 7.378202 2.907467 3.801398 5.312301 5.145065 4.335594 7.127306 6.333969 8.680526 5.731386 2.743330 0.000000 6.392123 8.141198 7.531676 5.010801 5.581423 3.247009 2.158286 5.695305 6.548843 6.945564 6.577084 4.588119 6.154014 7.970182 7.450710 7.169063 9.038084 6.969568 2.198285 3.176442 9.824745 9.290088 1.079097 5.639436 5.618666 4.775659 7.527295 6.825905 6.993409 7.383534 7.024519 5.271736 6.173724 7.867808 8.270974 6.498108 8.159732 9.365490 7.394003 7.723512 2.761484 4.193749 10.781683 9.721340 0.000000 3.435826 6.369687 4.390748 6.265560 4.985522 4.192515 2.985587 4.269360 5.435308 6.294890 3.866419 5.134489 6.202752 6.430069 3.714604 2.833765 7.017510 2.201796 4.854824 2.964125 7.314539 6.919740 4.233304 1.089165 2.087743 3.525046 6.223352 5.240596 6.846665 6.954215 7.081082 5.739895 6.687591 4.484081 4.376141 2.544053 3.744385 7.430178 2.557706 3.093690 5.882645 2.558317 7.970007 7.200581 4.848822 0.000000 4.216532 7.029964 4.069515 6.276434 4.873096 4.264996 3.680012 3.734103 4.271860 6.211306 3.826531 5.117412 4.796097 6.598708 4.926639 4.557659 7.015825 3.509850 4.674428 3.642875 7.685133 7.659332 4.318508 2.111213 1.085726 2.823387 5.230334 3.771624 6.953687 6.509396 5.446097 4.180210 5.563029 5.883961 5.224975 4.650369 5.521813 7.082835 4.060916 3.750009 5.455647 3.679833 8.316723 8.233085 4.841753 2.421345 0.000000 3.890855 6.705981 2.983876 7.056567 5.171109 5.356725 5.132454 3.795238 4.136206 6.238843 3.289617 5.845339 5.119333 6.246789 4.252631 4.024810 6.319383 2.800102 6.087739 4.747815 6.832765 7.028877 5.929933 2.115878 1.086475 3.327081 4.826443 3.379534 7.147528 6.493782 5.624090 4.855938 5.985405 5.328054 4.179203 4.548061 4.824907 6.301715 3.462370 2.490129 6.842391 4.398527 7.266446 7.613115 6.582203 3.069933 1.851708 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734906 0.2204161 0.1635995 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29148698528 -1165.29148699 1 1.160433326300e+03 -7.543970541119e+03 2.804592411653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9900 248.46 0.0550 0.000 92 93 0.69320 -1165.10810640 2 Singlet-A 5.1565 240.44 0.0919 0.000 91 93 -0.26873 92 94 0.63141 3 Singlet-A 5.1694 239.84 0.0570 0.000 91 93 0.62552 91 94 -0.10352 92 94 0.26690 4 Singlet-A 5.4774 226.36 0.0066 0.000 89 94 0.15664 90 93 0.12442 91 93 0.11542 91 94 0.64487 5 Singlet-A 5.5175 224.71 0.0035 0.000 85 94 -0.20020 89 93 0.29978 89 94 0.52197 89 96 0.10792 89 97 -0.12538 91 94 -0.15354 6 Singlet-A 5.5500 223.40 0.0013 0.000 88 93 -0.28762 89 93 0.18987 89 94 -0.10200 90 93 0.57108 91 94 -0.10855 7 Singlet-A 5.6013 221.35 0.0156 0.000 83 93 -0.10982 88 93 0.38840 88 94 -0.11489 89 93 -0.29845 89 94 0.20324 90 93 0.38040 91 94 -0.10330 8 Singlet-A 5.6921 217.82 0.0038 0.000 90 94 0.67707 90 96 0.10666 91 94 -0.10005 9 Singlet-A 5.8218 212.97 0.1638 0.000 88 93 0.31156 89 93 0.34453 89 94 -0.11935 92 95 -0.10681 92 96 0.42046 92 97 0.11609 92 99 0.14892 10 Singlet-A 5.8700 211.22 0.0543 0.000 88 93 -0.24970 89 93 -0.33883 89 94 0.11131 92 96 0.34687 92 97 0.33636 92 99 0.19837 PT70753.700S Mon Jan 17 16:17:20 2022 GINC-CIBELES2-301 PAULAPLA 17-Jan-2022 0 Electronic spectrum pefurazoate CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.291487 RMSD=2.361e-09 PG=C01 [X(C18H23N3O4)] 0 -0.1996453653 -1.3578741273 -0.3874753396 0 -2.6117775968 -0.0928316921 -1.7730663221 0 -0.9859214783 -1.6571916881 1.7072888049 0 0.2234786608 3.2561502323 -1.2344892406 0 -0.4275902949 1.3837545189 -0.0870798457 0 1.8583651236 1.8065186353 -0.5676232829 0 3.7146940777 0.6175748348 -0.825067006 0 -0.1288980791 0.5153396897 1.0708897017 0 -0.7020646953 1.0627531251 2.3862152461 0 -1.851516764 1.7233712908 -0.3361655814 0 -0.5204309125 -0.9501805923 0.8404801328 0 0.488378998 2.2139259031 -0.6513683271 0 -0.2057708674 2.4749132969 2.6934507939 0 -2.708215629 0.5303350147 -0.552152802 0 -0.438564091 -2.7492698613 -0.7652287591 0 0.8608355036 -3.5332182569 -0.8442450993 0 -3.6217363 -0.1172828679 0.2199794646 0 1.6109328825 -3.7178731048 0.4898068 0 2.9181317061 2.6888821408 -0.4013948663 0 2.4059129419 0.570416712 -0.835882975 0 -4.1186755021 -1.2140171096 -0.5599419601 0 -3.4727700559 -1.1531654593 -1.7531622699 0 4.0452398814 1.9354117345 -0.54477071 0 2.4114289893 -2.520064281 0.9200993573 0 2.3583167266 -1.9340328769 2.115254128 0 0.955430689 0.4804954478 1.1816463152 0 -1.7940716556 1.0278204281 2.3658153227 0 -0.3883337037 0.3767220552 3.1757747164 0 -1.879226618 2.3584578635 -1.2191380986 0 -2.2479686847 2.3035200302 0.4990263132 0 -0.5859559673 2.8089605057 3.6623964451 0 0.887846241 2.508239593 2.7331639328 0 -0.5346314298 3.1986971759 1.9423332924 0 -0.9128655933 -2.6875286894 -1.7446072265 0 -1.1372095527 -3.1924847803 -0.0563399578 0 1.522517508 -3.0701596797 -1.5846496033 0 0.5898890332 -4.5178589822 -1.2413846823 0 -3.8933665034 0.1444863467 1.2306401269 0 2.3099573697 -4.5535540785 0.3570594531 0 0.9108938581 -4.0133152454 1.2782202594 0 2.7547376568 3.7326790999 -0.1933337395 0 1.7896047667 -0.2914794793 -1.0305540848 0 -4.8544308176 -1.9469876088 -0.2670078331 0 -3.5112333215 -1.7491030958 -2.6508119339 0 5.072445662 2.2557884624 -0.4631776194 0 3.1013073111 -2.1282551337 0.1738856127 0 2.9905683981 -1.084882907 2.3560910737 0 1.6812324195 -2.2798323561 2.8914033352 Gaussian 16 17-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF24/op #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 pefurazoate CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1332 A 1182 A 1182 1703 1332 92 92 2413.7158647597 48 48 48 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 -0.0642811741 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.055908 0.000000 2.257401 4.147710 0.000000 4.710168 4.420908 5.853002 0.000000 2.767440 3.129462 3.574751 2.290481 0.000000 3.779053 5.004278 5.026180 2.284512 2.373867 0.000000 4.406352 6.436429 5.803721 4.395258 4.276702 2.219419 0.000000 2.375029 3.823957 2.420617 3.598748 1.477922 2.881160 4.286992 0.000000 3.715538 4.720382 2.817732 4.333258 2.509097 3.979215 5.478894 1.535664 0.000000 3.496482 2.437473 4.043905 2.731667 1.484907 3.718025 5.696009 2.531118 3.028038 0.000000 1.333039 3.455344 1.211571 4.748907 2.513213 3.903949 4.813334 1.534319 2.544443 3.210010 0.000000 3.647022 4.023718 4.766799 1.223288 1.358899 1.431732 3.603834 2.496477 3.459663 2.411454 3.640725 0.000000 4.917561 5.686120 4.319195 4.027816 2.995193 3.916888 5.585671 2.545298 1.528037 3.528721 3.906889 3.426043 0.000000 3.144102 1.374142 3.585617 4.060848 2.479086 4.741576 6.429297 3.047519 3.597515 1.484560 2.986261 3.614213 4.536249 0.000000 1.461425 3.577046 2.757821 6.059998 4.188305 5.105893 5.346847 3.758311 4.953035 4.710101 2.412825 5.050297 6.269669 3.994062 0.000000 2.462799 4.975742 3.666103 6.830376 5.139062 5.439152 5.037257 4.586735 5.831079 5.936896 3.379094 5.762429 7.053410 5.416263 1.519624 0.000000 3.690362 2.234468 3.395722 5.318008 3.542593 5.861130 7.446835 3.650230 3.822243 2.613615 3.270602 4.804876 4.950390 1.360190 4.246243 5.735385 0.000000 3.101195 6.007729 3.531618 7.316777 5.524037 5.630123 4.995079 4.613541 5.639212 6.502148 3.510813 6.143993 6.819609 6.147194 2.591089 1.541570 6.357506 0.000000 5.108519 6.340293 6.211001 2.876977 3.604998 1.388993 2.259275 4.021977 4.849834 4.866828 5.158366 2.488326 4.402570 6.028087 6.401037 6.568342 7.143566 6.599206 0.000000 3.272355 5.147371 4.788998 3.483543 3.041540 1.378303 1.309675 3.172394 4.503758 4.439001 3.699446 2.532213 4.785833 5.122150 4.372226 4.384878 6.157949 4.558385 2.222396 0.000000 3.925460 2.235949 3.892414 6.268310 4.538295 6.696918 8.049019 4.644202 5.053390 3.717302 3.870162 5.743179 6.285189 2.243261 3.992789 5.500459 1.434591 6.340322 8.048255 6.769830 0.000000 3.552513 1.366020 4.291058 5.776966 4.299408 6.211782 7.460330 4.684086 5.451747 3.593161 3.935034 5.314316 6.603681 2.204800 3.567908 5.027019 2.233502 6.119859 7.578406 6.194437 1.358187 0.000000 5.374898 7.066708 6.579602 4.101941 4.529902 2.190789 1.387271 4.695784 5.647045 5.904254 5.575923 3.569341 5.371055 6.898076 6.488401 6.335300 7.973765 6.241461 1.363322 2.152986 8.750351 8.217055 0.000000 3.142952 6.194934 3.592521 6.541715 4.930947 4.608527 3.819540 3.961020 4.967889 6.144726 3.326661 5.345867 5.911371 6.138666 3.318935 2.558072 6.531662 1.503560 5.397797 3.554515 6.821917 6.605947 4.966533 0.000000 3.624746 6.573499 3.380385 6.535772 4.859966 4.630282 4.122614 3.643674 4.291862 6.091696 3.298515 5.325075 5.132997 6.233612 4.096869 3.682184 6.530979 2.526410 5.293228 3.870884 7.044610 7.041021 4.989393 1.332159 0.000000 2.678796 4.667334 2.935107 3.752029 2.082856 2.373515 3.414561 1.090527 2.130094 3.424536 2.083602 2.565709 2.758921 4.053498 4.020563 4.497008 4.715146 4.305186 3.351893 2.486445 5.625927 5.557959 3.826776 3.345399 2.944429 0.000000 3.976725 4.365186 2.880287 4.690219 2.830310 4.748866 6.379383 2.170777 1.092756 2.790662 2.803800 3.964823 2.173505 3.098014 5.089916 6.177062 3.042405 6.134743 5.711518 5.300940 4.357714 4.953858 6.587321 5.688920 5.106631 3.043285 0.000000 3.967515 5.445660 2.578831 5.302438 3.414949 4.594018 5.735816 2.125338 1.092003 4.035851 2.689186 4.334855 2.160642 4.393506 5.030493 5.745313 4.408589 5.289348 5.392118 4.892722 5.513754 6.012381 5.994043 4.617154 3.742777 2.406869 1.748160 0.000000 4.162184 2.617688 5.048506 2.286363 2.082991 3.833888 5.871790 3.421252 4.007884 1.088000 4.127401 2.439018 4.257037 2.115213 5.326389 6.508482 3.352117 7.212732 4.877759 4.659012 4.267581 3.893079 5.977712 6.840032 6.892055 4.162426 3.824884 5.046315 0.000000 4.288044 3.322238 4.328960 3.165538 2.122090 4.271619 6.336322 2.831091 2.736933 1.091463 3.699668 2.969686 3.002573 2.112106 5.513889 6.748078 2.797390 7.151810 5.258123 5.142397 4.122381 4.303622 6.389796 6.719692 6.464280 3.748487 2.306151 3.786261 1.758146 0.000000 5.823505 6.486032 4.891721 4.983438 4.014332 4.987250 6.590530 3.490774 2.165955 4.332280 4.700920 4.485179 1.093153 5.240090 7.107708 7.913675 5.443262 7.582295 5.367257 5.847809 6.818548 7.304821 6.317540 6.700971 5.792959 3.735203 2.512594 2.488300 5.069998 3.608970 0.000000 5.086046 6.270490 4.681265 4.091824 3.308869 3.511341 4.922061 2.787216 2.176608 4.188187 4.186426 3.420709 1.094845 5.257097 6.452869 7.021239 5.791874 6.657326 3.739004 4.335641 7.054431 7.248999 4.587169 5.558088 4.719945 2.554118 3.085331 2.523471 4.826989 3.855725 1.768050 0.000000 5.128603 5.380789 4.882475 3.266532 2.724700 3.736907 5.690120 2.850340 2.187995 3.017007 4.292723 2.956960 1.093705 4.250539 6.535934 7.418290 4.846900 7.385948 4.204111 4.824225 6.211184 6.420908 5.362536 6.513714 5.894401 3.191794 2.545237 3.083233 3.536784 2.412468 1.764411 1.767933 0.000000 2.029402 3.101542 3.603126 6.072793 4.422469 5.409387 5.760518 4.335896 5.583256 4.724491 3.139277 5.213724 6.844498 3.872967 1.089934 2.161448 4.219448 3.524737 6.736954 4.738595 3.721812 2.984536 6.884330 4.263759 5.115361 4.699986 5.610340 5.820217 5.164489 5.632669 7.717121 7.091474 6.955879 0.000000 2.086738 3.837883 2.343160 6.695103 4.631033 5.850206 6.216789 4.004410 4.925696 4.975357 2.492515 5.676784 6.367757 4.071029 1.089527 2.174644 3.963091 2.850719 7.152296 5.226933 3.613459 3.534526 7.306960 3.741446 4.303281 4.404831 4.910120 4.873050 5.719760 5.634562 7.081682 6.661865 6.723467 1.776389 0.000000 2.707581 5.098272 4.373283 6.467790 5.087533 4.992908 4.356833 4.757612 6.147967 5.993393 3.814342 5.464615 7.213665 5.650550 2.149479 1.095648 6.199961 2.175022 6.042714 3.820319 6.026471 5.353145 5.700984 2.714136 3.959625 4.536643 6.587820 6.180128 6.416802 6.887286 8.157279 7.082716 7.481312 2.470442 3.069991 0.000000 3.367199 5.487643 4.400144 7.782642 6.098912 6.485425 6.025812 5.585370 6.780255 6.762606 4.277301 6.758354 8.063180 6.069333 2.100559 1.095741 6.264060 2.163223 7.619935 5.417834 5.792263 5.299838 7.353191 3.461388 4.590263 5.566709 7.032050 6.665219 7.306214 7.590367 8.894491 8.077863 8.422936 2.421077 2.478672 1.755978 0.000000 4.303366 3.274300 3.453473 5.719067 3.909447 6.251281 7.895083 3.786063 3.516102 3.019422 3.567522 5.198483 4.600985 2.175273 4.928791 6.358702 1.078768 6.764907 7.452114 6.643256 2.258867 3.280835 8.329524 6.851767 6.647280 4.860672 2.544787 4.015313 3.867796 2.811409 4.894060 5.541200 4.595194 5.075016 4.515318 6.898667 6.924446 0.000000 4.130957 6.975597 4.590735 8.238805 6.553095 6.442787 5.487375 5.670208 6.688248 7.562950 4.607504 7.080527 7.822210 7.201018 3.474096 2.141068 7.408393 1.097552 7.307394 5.261881 7.302104 7.032469 6.777255 2.112437 3.155230 5.277911 7.213175 6.287571 8.234657 8.234944 8.574275 7.585328 8.408459 4.276171 3.729124 2.567246 2.348389 7.830450 0.000000 3.325539 6.090136 3.055049 7.722136 5.725727 6.178617 5.807775 4.651115 5.440198 6.568617 3.409267 6.533021 6.734013 6.090400 2.755818 2.176662 6.069899 1.094960 7.195107 5.264515 6.042473 6.048657 6.966690 2.147011 2.668159 4.495069 5.823465 4.955919 7.390606 7.105488 7.380264 6.681921 7.385372 3.771113 2.578670 3.075654 2.589598 6.353778 1.760049 0.000000 5.888956 6.777136 6.830491 2.778193 3.956760 2.157237 3.320313 4.501654 5.072678 5.027454 5.807295 2.766367 4.322049 6.342525 7.248441 7.536831 7.460057 7.568732 1.076800 3.245682 8.476321 8.067614 2.240329 6.360377 6.131750 3.962925 5.878535 5.700196 4.941091 5.248707 5.184607 3.680886 3.958050 7.554921 7.945056 7.052144 8.593972 7.687660 8.316395 8.097262 0.000000 2.346884 4.467992 4.130920 3.883300 2.934707 2.149565 2.138825 2.957647 4.440346 4.218953 3.044819 2.848513 5.050016 4.597242 3.328043 3.377306 5.556689 3.752811 3.248380 1.077310 5.998360 5.381194 3.206699 3.026269 3.594096 2.487091 5.110637 4.783630 4.529686 5.037424 6.105719 4.776732 5.140182 3.681612 4.234521 2.845948 4.398415 6.131821 4.512374 4.467061 4.222117 0.000000 4.693463 3.276523 4.352837 7.334428 5.542845 7.696805 8.962048 5.493968 5.774104 4.742764 4.582980 6.782813 7.065944 3.290087 4.515724 5.959329 2.259317 6.746090 9.051082 7.705422 1.079070 2.178944 9.713615 7.384467 7.595990 6.461096 5.014682 6.099049 5.319328 5.044529 7.501942 7.862813 7.072477 4.274066 3.925988 6.607811 6.099132 2.746062 7.649321 6.316360 9.495446 6.889624 0.000000 4.030182 2.079109 5.037727 6.403640 5.088848 6.768656 7.819753 5.515338 6.416355 4.491139 4.666079 5.974970 7.571627 3.200788 3.741264 5.055862 3.304011 6.322668 8.129719 6.609596 2.242106 1.078145 8.666680 6.958715 7.563148 6.293642 5.985524 6.944116 4.645987 5.285932 8.318040 8.152550 7.378202 2.907467 3.801398 5.312301 5.145065 4.335594 7.127306 6.333969 8.680526 5.731386 2.743330 0.000000 6.392123 8.141198 7.531676 5.010801 5.581423 3.247009 2.158286 5.695305 6.548843 6.945564 6.577084 4.588119 6.154014 7.970182 7.450710 7.169063 9.038084 6.969568 2.198285 3.176442 9.824745 9.290088 1.079097 5.639436 5.618666 4.775659 7.527295 6.825905 6.993409 7.383534 7.024519 5.271736 6.173724 7.867808 8.270974 6.498108 8.159732 9.365490 7.394003 7.723512 2.761484 4.193749 10.781683 9.721340 0.000000 3.435826 6.369687 4.390748 6.265560 4.985522 4.192515 2.985587 4.269360 5.435308 6.294890 3.866419 5.134489 6.202752 6.430069 3.714604 2.833765 7.017510 2.201796 4.854824 2.964125 7.314539 6.919740 4.233304 1.089165 2.087743 3.525046 6.223352 5.240596 6.846665 6.954215 7.081082 5.739895 6.687591 4.484081 4.376141 2.544053 3.744385 7.430178 2.557706 3.093690 5.882645 2.558317 7.970007 7.200581 4.848822 0.000000 4.216532 7.029964 4.069515 6.276434 4.873096 4.264996 3.680012 3.734103 4.271860 6.211306 3.826531 5.117412 4.796097 6.598708 4.926639 4.557659 7.015825 3.509850 4.674428 3.642875 7.685133 7.659332 4.318508 2.111213 1.085726 2.823387 5.230334 3.771624 6.953687 6.509396 5.446097 4.180210 5.563029 5.883961 5.224975 4.650369 5.521813 7.082835 4.060916 3.750009 5.455647 3.679833 8.316723 8.233085 4.841753 2.421345 0.000000 3.890855 6.705981 2.983876 7.056567 5.171109 5.356725 5.132454 3.795238 4.136206 6.238843 3.289617 5.845339 5.119333 6.246789 4.252631 4.024810 6.319383 2.800102 6.087739 4.747815 6.832765 7.028877 5.929933 2.115878 1.086475 3.327081 4.826443 3.379534 7.147528 6.493782 5.624090 4.855938 5.985405 5.328054 4.179203 4.548061 4.824907 6.301715 3.462370 2.490129 6.842391 4.398527 7.266446 7.613115 6.582203 3.069933 1.851708 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734906 0.2204161 0.1635995 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= 1182 RedAO= T EigKep= 1.71D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.25D-07 NBFU= 1181 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= 1325 1322 1325 1325 1325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29779691663 -1165.37030801979 -0.072511103163 -1165.37032181574 -0.000013795953 -1165.37062147204 -0.000299656301 -1165.37066642414 -0.000044952093 -1165.37067212036 -0.000005696224 -1165.37067249764 -0.000000377279 -1165.37067253371 -0.000000036066 -1165.37067253658 -0.000000002878 -1165.37067253693 -0.000000000345 -1165.37067253699 -0.000000000063 -1165.37067254 11 1.160091181915e+03 -7.544058489473e+03 2.804943318840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243140112 LenY= 4241364556 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. PT61762.400S Mon Jan 17 17:00:19 2022 GINC-CIBELES2-301 PAULAPLA 17-Jan-2022 0 Single Point pefurazoate CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3706725 RMSD=3.514e-09 Dipole=-1.5636264,-0.9335781,0.6301766 Quadrupole=-2.4931237,4.0023614,-1.5092377,4.1125535,3.4224078,16.2376836 PG=C01 [X(C18H23N3O4)] 0 -0.1996453653 -1.3578741273 -0.3874753396 0 -2.6117775968 -0.0928316921 -1.7730663221 0 -0.9859214783 -1.6571916881 1.7072888049 0 0.2234786608 3.2561502323 -1.2344892406 0 -0.4275902949 1.3837545189 -0.0870798457 0 1.8583651236 1.8065186353 -0.5676232829 0 3.7146940777 0.6175748348 -0.825067006 0 -0.1288980791 0.5153396897 1.0708897017 0 -0.7020646953 1.0627531251 2.3862152461 0 -1.851516764 1.7233712908 -0.3361655814 0 -0.5204309125 -0.9501805923 0.8404801328 0 0.488378998 2.2139259031 -0.6513683271 0 -0.2057708674 2.4749132969 2.6934507939 0 -2.708215629 0.5303350147 -0.552152802 0 -0.438564091 -2.7492698613 -0.7652287591 0 0.8608355036 -3.5332182569 -0.8442450993 0 -3.6217363 -0.1172828679 0.2199794646 0 1.6109328825 -3.7178731048 0.4898068 0 2.9181317061 2.6888821408 -0.4013948663 0 2.4059129419 0.570416712 -0.835882975 0 -4.1186755021 -1.2140171096 -0.5599419601 0 -3.4727700559 -1.1531654593 -1.7531622699 0 4.0452398814 1.9354117345 -0.54477071 0 2.4114289893 -2.520064281 0.9200993573 0 2.3583167266 -1.9340328769 2.115254128 0 0.955430689 0.4804954478 1.1816463152 0 -1.7940716556 1.0278204281 2.3658153227 0 -0.3883337037 0.3767220552 3.1757747164 0 -1.879226618 2.3584578635 -1.2191380986 0 -2.2479686847 2.3035200302 0.4990263132 0 -0.5859559673 2.8089605057 3.6623964451 0 0.887846241 2.508239593 2.7331639328 0 -0.5346314298 3.1986971759 1.9423332924 0 -0.9128655933 -2.6875286894 -1.7446072265 0 -1.1372095527 -3.1924847803 -0.0563399578 0 1.522517508 -3.0701596797 -1.5846496033 0 0.5898890332 -4.5178589822 -1.2413846823 0 -3.8933665034 0.1444863467 1.2306401269 0 2.3099573697 -4.5535540785 0.3570594531 0 0.9108938581 -4.0133152454 1.2782202594 0 2.7547376568 3.7326790999 -0.1933337395 0 1.7896047667 -0.2914794793 -1.0305540848 0 -4.8544308176 -1.9469876088 -0.2670078331 0 -3.5112333215 -1.7491030958 -2.6508119339 0 5.072445662 2.2557884624 -0.4631776194 0 3.1013073111 -2.1282551337 0.1738856127 0 2.9905683981 -1.084882907 2.3560910737 0 1.6812324195 -2.2798323561 2.8914033352