Gaussian 16 GINC-CIBELES01 PAULAPLA Optimization bitertanol_RR CONF39 octanol EM64L-G16RevC.01 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508784/Gau-25694.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508784/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF39/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bitertanol_RR CONF39 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.405 0.9619 1.4013 1.3594 1.338 1.4522 1.3396 1.3064 1.3099 1.3489 1.5462 1.5276 1.5335 1.5302 1.5332 1.0999 1.0924 1.0898 1.0914 1.0922 1.0917 1.0913 1.0935 1.0929 1.0915 1.0917 1.3927 1.3896 1.0769 1.3814 1.0829 1.3883 1.0811 1.0789 1.3969 1.3914 1.4757 1.0829 1.0828 1.3959 1.3963 1.3872 1.0834 1.3866 1.0832 1.3884 1.0825 1.3883 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.9363 120.5375 120.7568 109.7275 129.3704 102.8148 102.9403 113.5025 107.2824 109.4263 108.5926 109.7692 108.1026 113.0704 106.5395 110.5752 116.1741 105.8271 104.2923 109.3191 105.7755 111.6011 114.2679 105.9864 109.9952 112.6089 111.9905 109.8073 108.078 106.8516 107.2342 112.4 110.1959 112.058 106.6217 108.1229 107.1584 111.8287 110.2563 112.9822 107.2337 107.6701 106.5649 115.2611 125.1187 119.6196 109.8211 123.8499 126.3225 120.1844 119.5639 120.2496 119.4024 122.4496 118.1479 114.6884 121.8876 123.4221 117.6553 121.2107 121.1283 121.232 118.7424 120.0064 121.9008 118.1739 119.9194 121.1053 120.4903 118.4026 120.7508 119.8847 119.353 120.8484 119.765 119.3697 120.2967 119.6483 120.0536 120.219 119.6093 120.1683 119.4825 120.2697 120.2477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -75.427 155.7716 43.0318 70.1152 -166.4069 -46.8015 -179.4275 0.8504 176.8988 0.8879 -126.9481 114.7532 -6.5347 48.1928 -70.1059 168.6063 -0.7102 178.412 -176.2751 2.8471 -0.8037 179.6685 0.1997 -178.8955 0.3981 179.9177 -63.3259 60.3242 175.4905 56.6355 -179.7144 -64.548 173.6864 -62.6635 52.5029 -69.5965 52.4556 171.4722 171.189 -66.7589 52.2577 53.2024 175.2545 -65.7289 -68.7211 172.5099 53.2862 54.3243 -64.4447 176.3316 173.3635 54.5945 -64.6292 -55.3632 -174.5734 66.3084 179.46 60.2498 -58.8684 61.1695 -58.0407 -177.1589 -72.2493 48.0468 167.0943 160.7776 -78.9263 40.1212 44.7492 165.0453 -75.9072 179.9759 0.4946 -0.2855 -179.7668 -179.7478 0.0818 0.5412 -179.6292 -0.3998 -178.8051 179.0779 0.6726 -0.124 -179.2325 -179.961 0.9305 0.7984 179.1837 -178.3454 0.04 -0.5372 178.5561 178.6073 -2.2994 -41.0971 138.4196 139.7889 -40.6944 179.5094 -1.7324 -0.0171 178.7411 -179.5008 -1.0076 0.0287 178.5219 -0.0279 179.5379 -178.7927 0.7731 0.0046 179.3317 -178.4945 0.8327 0.0614 -179.8445 -179.5026 0.5915 -0.0498 179.8561 -179.3731 0.5327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2137.6997342474 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= 1.83D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 8.67D-07 NBFU= 684 Berny optimization. local minimum Step number 53 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00201 0.00270 0.00374 0.00417 0.00548 0.00792 0.01007 0.01045 0.01367 0.01817 0.01836 0.02058 0.02154 0.02196 0.02198 0.02202 0.02213 0.02223 0.02227 0.02234 0.02241 0.02245 0.02248 0.02249 0.02255 0.02265 0.02281 0.02500 0.02639 0.03220 0.04386 0.04779 0.05036 0.05178 0.05227 0.05345 0.05410 0.05448 0.05577 0.05638 0.05735 0.05789 0.06153 0.06654 0.07365 0.08404 0.08934 0.12883 0.14499 0.15121 0.15701 0.15803 0.15890 0.15960 0.15983 0.15992 0.15997 0.15998 0.16000 0.16001 0.16006 0.16010 0.16043 0.16045 0.16092 0.16141 0.16264 0.16406 0.16446 0.17143 0.19167 0.19997 0.21987 0.22002 0.22018 0.22571 0.22857 0.23352 0.23594 0.24022 0.24408 0.25009 0.25141 0.25633 0.28074 0.28722 0.29308 0.29863 0.31101 0.32655 0.33182 0.33960 0.34377 0.34447 0.34495 0.34570 0.34633 0.34690 0.34724 0.34903 0.34967 0.35155 0.35550 0.35608 0.35628 0.35650 0.35655 0.35691 0.35705 0.35734 0.35905 0.36116 0.36469 0.36512 0.37076 0.38428 0.42185 0.42870 0.42974 0.43238 0.43402 0.46614 0.46809 0.47039 0.47373 0.47543 0.47664 0.47828 0.48314 0.48794 0.51050 0.53468 0.54719 0.56931 0.59987 0.61442 0.64272 -7.86686750e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A85 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 D116 D117 D118 D119 D120 D121 D122 D123 2.69837 1.82407 2.68391 2.60953 2.57402 2.76049 2.54797 2.49376 2.50205 2.57615 2.93151 2.91038 2.91475 2.90853 2.91369 2.07372 2.05850 2.06101 2.06343 2.06791 2.06436 2.06705 2.06931 2.06977 2.06690 2.06531 2.63899 2.63457 2.03511 2.62258 2.04853 2.63569 2.04280 2.03977 2.65528 2.64566 2.80488 2.04850 2.04863 2.65360 2.65362 2.63316 2.04934 2.63298 2.04915 2.63653 2.05007 2.63658 2.05005 2.04945 1.89075 2.10439 2.11133 1.91385 2.25797 1.79229 1.80058 1.97034 1.86435 1.91827 1.89561 1.91543 1.89786 1.90202 1.92090 1.91238 2.04259 1.86928 1.81146 1.91538 1.82816 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1.96386 1.94546 1.90457 1.89424 1.87098 1.88153 1.94363 1.92083 1.94036 1.88589 1.88827 1.88286 1.94587 1.91255 1.95740 1.87907 1.89206 1.87386 2.00810 2.17972 2.09532 1.91819 2.14423 2.22076 2.09437 2.07796 2.11082 2.08078 2.12508 2.07732 1.99984 2.12749 2.15585 2.05295 2.11488 2.11535 2.11592 2.07566 2.09132 2.12701 2.06630 2.08975 2.11069 2.10978 2.06271 2.11007 2.08848 2.08443 2.11019 2.08779 2.08499 2.09968 2.08797 2.09550 2.09962 2.08775 2.09577 2.08410 2.09968 2.09940 -2.87131 1.15019 -0.83115 1.17304 -2.95633 -0.87949 -3.03885 0.11172 -3.12773 0.00568 -2.22254 2.01071 -0.11733 0.92902 -1.12092 3.03424 -0.00311 3.13798 3.12940 -0.01269 -0.00656 3.14021 -0.00085 3.14128 0.00483 3.14116 -0.91380 1.27900 -2.98120 1.16855 -2.92184 -0.89885 -3.05859 -0.86580 1.15719 -1.18650 0.94617 3.02229 3.03253 -1.11798 0.95813 0.95989 3.09256 -1.11450 -1.06118 3.13103 1.04594 1.06891 -1.02206 -3.10715 -3.13060 1.06161 -1.02348 -0.89049 -2.96896 1.23499 -3.06730 1.13742 -0.94182 1.14463 -0.93383 -3.01307 -1.02453 1.07453 -3.11593 3.07526 -1.10886 0.98387 1.02066 3.11972 -1.07074 -3.12684 0.02294 0.00624 -3.12716 3.12724 -0.01365 -0.00496 3.13734 -0.00494 -3.12080 3.12831 0.01245 0.00239 -3.12247 -3.13989 0.01843 0.00231 3.11794 -3.13590 -0.02027 -0.00104 3.12361 3.13716 -0.02138 -0.66913 2.47214 2.47597 -0.66594 3.14140 -0.02180 0.00012 3.12010 3.13987 -0.02409 -0.00204 3.11719 0.00145 3.13375 -3.11859 0.01371 0.00241 3.13368 -3.11686 0.01441 -0.00110 3.14098 -3.13336 0.00872 -0.00081 3.14030 -3.13203 0.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000896 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.507411e-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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4279 0.9653 1.4203 1.3809 1.3621 1.4608 1.3483 1.3196 1.324 1.3632 1.5513 1.5401 1.5424 1.5391 1.5419 1.0974 1.0893 1.0906 1.0919 1.0943 1.0924 1.0938 1.095 1.0953 1.0938 1.0929 1.3965 1.3942 1.0769 1.3878 1.084 1.3947 1.081 1.0794 1.4051 1.4 1.4843 1.084 1.0841 1.4042 1.4042 1.3934 1.0845 1.3933 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3321 120.5727 120.9705 109.6553 129.3722 102.6908 103.1657 112.8924 106.8191 109.9086 108.6106 109.7461 108.7396 108.978 110.0595 109.5714 117.0318 107.1021 103.7891 109.743 104.7457 111.3556 114.5277 106.4464 110.1144 112.5217 111.4668 109.1229 108.5316 107.1996 107.8036 111.3622 110.055 111.1748 108.0536 108.1904 107.8794 111.4898 109.5818 112.15 107.6629 108.4072 107.3643 115.0557 124.8885 120.0539 109.9044 122.8553 127.2403 119.9984 119.0584 120.9415 119.2197 121.7576 119.0227 114.5825 121.8958 123.521 117.6251 121.1734 121.2012 121.2335 118.9261 119.824 121.8685 118.3905 119.7342 120.9339 120.8816 118.1845 120.8983 119.6615 119.4288 120.905 119.6219 119.4608 120.3026 119.6317 120.0636 120.2995 119.619 120.0788 119.4099 120.3031 120.287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -164.5225 65.8926 -47.6305 67.2105 -169.3853 -50.3902 -174.1134 6.4029 -179.2059 0.3262 -127.3456 115.2017 -6.7251 53.2244 -64.2284 173.8449 -0.1782 179.7944 179.3028 -0.7245 -0.377 179.921 -0.0493 179.9795 0.2783 179.9748 -52.3497 73.2883 -170.8025 66.9609 -167.4012 -51.492 -175.2361 -49.5981 66.3111 -67.9772 54.216 173.1685 173.7537 -64.0531 54.8994 54.9998 177.193 -63.8545 -60.798 179.3979 59.9318 61.248 -58.556 -178.0221 -179.366 60.8299 -58.6362 -51.018 -170.106 70.7626 -175.7388 65.1732 -53.9582 65.5868 -53.5012 -172.6326 -58.6965 61.5719 -178.5252 176.2056 -63.5259 56.377 58.4851 178.7536 -61.3435 -179.1536 1.3148 0.3571 -179.1745 179.1768 -0.7813 -0.2828 179.759 -0.2833 -178.8089 179.2393 0.7138 0.1364 -178.9043 -179.9043 1.055 0.1331 178.6455 -179.6732 -1.1607 -0.0599 178.9682 179.7462 -1.2256 -38.3361 141.6448 141.8646 -38.1545 179.9878 -1.2506 0.0064 178.768 179.9021 -1.3794 -0.1165 178.602 0.083 179.5506 -178.6815 0.7862 0.138 179.5464 -178.5825 0.8259 -0.0628 179.9652 -179.5281 0.4999 -0.0466 179.9253 -179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0528653950 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.807176 0.000000 2.753853 2.327895 0.000000 3.933224 3.414528 1.337994 0.000000 4.060959 4.109017 2.168091 2.235675 0.000000 2.463181 3.744088 3.298557 3.844162 5.046707 0.000000 1.404981 2.341481 2.507969 3.503663 4.393516 1.546201 0.000000 2.356079 1.401300 1.452231 2.426223 3.585693 2.613962 1.533196 0.000000 3.054443 4.487039 3.161421 3.311502 4.412832 1.527581 2.570619 3.156815 0.000000 2.871865 4.792599 4.608161 5.276560 6.163977 1.533546 2.480194 3.903756 2.485778 0.000000 3.775051 4.157571 4.021024 4.293281 5.976362 1.530188 2.511182 3.100451 2.501241 2.480225 0.000000 4.127806 1.359430 2.962284 3.724654 4.446680 4.915893 3.633262 2.397401 5.541531 6.073134 5.087627 0.000000 2.889295 2.940051 1.339649 2.189738 1.309920 4.174867 3.261682 2.524240 3.898766 5.245531 5.163067 3.516754 0.000000 4.924921 2.324574 4.199609 5.042522 5.420338 6.031830 4.630366 3.631759 6.779830 7.018782 6.229914 1.392722 4.480486 0.000000 5.003142 2.439739 3.096352 3.336868 4.413278 5.347893 4.340713 2.871725 5.729720 6.698255 5.304690 1.389562 3.820507 2.404898 0.000000 4.500447 4.255965 2.066956 1.306401 1.348885 4.810846 4.430839 3.460325 4.040129 6.115964 5.466517 4.484687 2.080082 5.660422 4.103620 0.000000 6.900496 4.161686 5.314662 5.623903 6.199366 7.597100 6.416139 5.079631 8.104621 8.825310 7.519921 2.805912 5.684153 2.420825 2.430012 6.123296 0.000000 6.267646 3.603919 5.213829 5.841105 6.208200 7.269431 5.930198 4.797939 7.945305 8.330572 7.337373 2.404662 5.465274 1.381360 2.774067 6.368444 1.396869 0.000000 6.330754 3.678235 4.380767 4.463990 5.355825 6.721093 5.711395 4.257286 7.080822 8.068913 6.580781 2.398390 4.941104 2.759476 1.388263 5.044776 1.391436 2.385715 0.000000 8.364367 5.636738 6.685924 6.867672 7.370318 9.039508 7.887029 6.531063 9.505617 10.287209 8.894264 4.281387 6.995681 3.774941 3.781765 7.262979 1.475707 2.503060 2.497358 0.000000 9.224209 6.465217 7.811236 8.094197 8.624046 9.917189 8.728741 7.481516 10.532484 11.077271 9.698973 5.153965 8.141657 4.388944 4.865255 8.562693 2.500920 3.038760 3.677691 1.395892 0.000000 9.081297 6.461686 7.092432 7.059560 7.455251 9.713316 8.637927 7.188026 9.984141 11.047517 9.594850 5.121893 7.324187 4.834298 4.367538 7.273298 2.493644 3.671781 3.020496 1.396276 2.398393 0.000000 10.583801 7.831583 9.077329 9.275372 9.755392 11.263965 10.095706 8.818288 11.835002 12.447731 11.012719 6.507130 9.370152 5.753177 6.124899 9.671517 3.775329 4.386352 4.849702 2.419299 1.387201 2.769569 0.000000 10.459191 7.828498 8.466495 8.387549 8.739003 11.084635 10.017045 8.570502 11.349497 12.420970 10.920929 6.481673 8.669062 6.099678 5.737516 8.550796 3.770796 4.846545 4.372552 2.420309 2.771525 1.386633 2.398436 0.000000 11.149444 8.437073 9.372748 9.410930 9.812251 11.801920 10.683336 9.307051 12.213076 13.072780 11.576839 7.082258 9.609864 6.492437 6.497944 9.672151 4.277015 5.141212 5.136587 2.801352 2.407338 2.405834 1.388414 1.388329 0.000000 2.066396 2.385432 3.373894 4.383100 5.337672 2.127967 1.099920 2.095985 3.473721 2.688930 2.624832 3.626873 4.135835 4.419077 4.496657 5.384838 6.345486 5.730062 5.792883 7.804760 8.493685 8.701958 9.875805 10.055263 10.589969 0.000000 3.299138 2.069836 2.043595 2.442592 4.168630 2.739084 2.165546 1.092447 3.262312 4.171752 2.670923 2.644902 3.329086 3.968601 2.692350 3.690772 5.021271 4.966168 4.029988 6.414022 7.361392 7.038733 8.667706 8.395256 9.131854 2.530227 0.000000 3.566417 4.359387 2.725423 2.483099 3.944648 2.191187 2.932214 2.962685 1.089841 3.456415 2.724352 5.203513 3.622988 6.531891 5.142081 3.286459 7.562297 7.578106 6.431253 8.904369 9.998019 9.274889 11.254928 10.617518 11.541339 3.861692 2.852357 0.000000 2.739939 4.632679 3.124271 3.428341 3.934069 2.184784 2.793383 3.418882 1.091415 2.803147 3.467510 5.737905 3.479217 6.902694 6.033947 3.844509 8.337960 8.100556 7.382757 9.746131 10.805966 10.190734 12.108783 11.562784 12.459627 3.803061 3.817204 1.765545 0.000000 3.988050 5.521164 4.220519 4.206239 5.339141 2.158030 3.502845 4.188259 1.092191 2.652568 2.783236 6.566028 4.940646 7.813386 6.695615 4.879410 9.092460 8.969871 8.026628 10.477187 11.496963 10.937352 12.790788 12.289960 13.160539 4.273482 4.159615 1.752359 1.757957 0.000000 2.648910 5.084535 4.723523 5.474938 5.968320 2.195348 2.814205 4.255269 2.710645 1.091708 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2.100432 2.156096 5.448522 5.438140 4.483074 4.691165 6.929471 5.471728 5.458503 3.147037 6.594928 4.919308 1.079398 6.805664 7.182344 5.694208 7.833361 9.185200 7.684714 10.222596 8.898951 10.101602 6.367976 4.572591 3.616276 5.029045 5.246532 7.245141 7.267424 7.616877 6.227116 5.991052 4.580823 6.298387 4.175295 7.196027 4.218329 0.000000 6.839464 4.477440 6.160273 6.881745 7.104672 8.266991 6.791302 5.772818 8.921679 9.167733 8.590373 3.386922 6.323597 2.134581 3.872331 7.372286 2.159746 1.084021 3.388405 2.732572 2.799753 3.988117 4.060917 4.956045 4.992350 6.665916 6.041084 8.636986 8.906232 9.986082 9.199176 10.196995 9.004887 8.303357 9.683289 8.303671 6.117365 6.115833 2.469603 4.953083 8.139496 0.000000 7.159125 4.587036 4.926789 4.730409 5.869160 7.394370 6.446851 4.946664 7.858838 8.726178 7.057665 3.379732 5.612129 3.858303 2.135051 5.328015 2.154259 3.388740 1.084087 2.726555 3.983732 2.792250 4.950707 4.053460 4.985720 6.579752 4.571624 7.194798 8.286620 8.735996 9.174947 9.486253 8.719442 6.907589 8.007561 6.313691 6.957108 6.155912 4.942167 2.434740 5.676131 4.295349 0.000000 8.801212 6.214789 7.837960 8.301627 8.907575 9.864545 8.482518 7.365431 10.650316 10.791928 9.880756 4.980302 8.235478 4.051576 4.957017 8.904231 2.724156 2.794217 3.978349 2.157577 1.084466 3.396149 2.145365 3.867689 3.396484 8.217072 7.324620 10.306532 10.804246 11.661521 10.986696 11.775743 10.497108 9.436686 10.942245 9.517452 8.138246 8.211478 4.578918 5.927986 9.528553 2.370297 4.457646 0.000000 8.781499 6.275750 6.542307 6.368530 6.860696 9.377113 8.335477 6.830305 9.651960 10.729232 9.217929 4.970337 6.831448 4.940509 4.047593 6.557735 2.722387 3.979290 2.789706 2.157077 3.395765 1.084362 3.867465 2.145534 3.396518 8.558232 6.681086 8.914699 9.923006 10.575837 11.045330 11.528527 10.797741 9.158617 10.176751 8.447834 8.475820 7.256054 5.925573 4.534532 6.754022 4.459286 2.362685 4.298181 0.000000 11.192292 8.576478 9.984869 10.281189 10.826086 12.202819 10.861217 9.657355 12.921860 13.194768 12.130726 7.277487 10.329316 6.412012 7.023067 10.766098 4.660140 5.066680 5.806004 3.411831 2.147850 3.868130 1.084849 3.394891 2.154052 10.634301 9.552107 12.485486 13.097444 13.923627 13.415086 14.156483 12.911892 11.696588 13.171659 11.672605 10.545350 10.365549 6.956554 7.901424 11.240942 4.569697 5.930595 2.462660 4.952307 0.000000 11.179339 8.621150 9.004999 8.793889 9.222492 11.809643 10.745616 9.254338 12.111935 13.140779 11.590860 7.270874 9.254544 7.010758 6.410655 8.926327 4.659308 5.808700 5.062290 3.411726 3.868213 2.147620 3.394976 1.084841 2.154232 10.897155 9.063214 11.363654 12.382761 13.026589 13.462647 13.947954 13.153153 11.465275 12.535877 10.811587 10.811419 9.634000 7.912978 6.912583 9.012599 5.935025 4.562077 4.952520 2.462829 4.295249 0.000000 12.226281 9.578202 10.483045 10.500359 10.974995 13.055479 11.838238 10.455755 13.568262 14.237776 12.881459 8.201884 10.770391 7.598750 7.604257 10.792036 5.387267 6.232164 6.228236 3.902989 3.402276 3.402072 2.156317 2.156172 1.084521 11.794432 10.286995 12.953709 13.797049 14.533954 14.517790 15.128691 14.092913 12.585861 13.879700 12.238913 11.703388 10.979632 8.337172 8.306990 11.042066 5.989475 5.982840 4.291545 4.291528 2.485895 2.485906 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669666 0.0911851 0.0853709 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= 703 703 703 703 703 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 90 90 2118.2249598746 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 -0.0524291417 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 90 90 2125.5490047431 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 -0.0531474138 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 90 90 2121.5214204394 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 -0.0530857732 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 90 90 2122.8990017033 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 -0.0530389751 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 90 90 2124.4915315752 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 -0.0531409099 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 90 90 2125.4753785054 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 -0.0533452141 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 90 90 2124.2504726555 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 -0.0531746514 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 90 90 2124.0713629502 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 -0.0531738848 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 90 90 2124.1572272624 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 -0.0532012962 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 90 90 2124.1530239203 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 -0.0532064659 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 90 90 2124.2765440427 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 -0.0532286047 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 90 90 2124.1405386387 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 -0.0532012360 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 90 90 2124.2801013860 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 -0.0532302585 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 90 90 2124.0390239005 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 -0.0531907543 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 90 90 2124.0631460406 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 -0.0531898083 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 90 90 2124.0396313889 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 -0.0531793236 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 90 90 2124.0066601477 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 -0.0531720227 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 90 90 2123.9952446651 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 -0.0531694728 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 90 90 2123.9838977202 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 -0.0531727807 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 90 90 2123.6926054250 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 -0.0531090381 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 90 90 2124.0971496414 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 -0.0531894887 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 90 90 2122.3842448317 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 -0.0531484241 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 90 90 2123.4120812098 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 -0.0531423249 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 90 90 2123.6758614869 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 -0.0531367970 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 90 90 2123.7065608534 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 -0.0531367222 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 90 90 2123.7533565386 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 -0.0531563547 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 90 90 2121.1273000465 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 -0.0528721289 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 90 90 2124.7384032952 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 -0.0531905877 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 90 90 2126.1922154451 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 -0.0532647041 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 90 90 2123.2110400733 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 -0.0531104580 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 90 90 2125.5997843920 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 -0.0527211395 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 90 90 2126.4768813764 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 -0.0527646865 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 90 90 2124.8519602125 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 -0.0531631868 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 90 90 2116.3998191723 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 -0.0524948792 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 90 90 2125.0155168635 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 -0.0531419412 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 90 90 2125.4816881188 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 -0.0529537235 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 90 90 2126.1873657957 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 -0.0531654739 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 90 90 2124.0369199990 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 -0.0533657474 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 90 90 2126.2367001908 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 -0.0535991918 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 90 90 2126.1506308054 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 -0.0534868360 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 90 90 2126.8721871764 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 -0.0537547827 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 90 90 2126.8994944925 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 -0.0537141723 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 90 90 2126.4029769190 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 -0.0537439120 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 90 90 2126.8890543393 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 -0.0537936565 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 90 90 2126.9669429903 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 -0.0537584302 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 90 90 2127.1574610823 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 -0.0537635446 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 90 90 2127.4227752875 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 -0.0537855258 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 90 90 2127.4553903106 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 -0.0537857084 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 90 90 2127.5183917857 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 -0.0537903017 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 90 90 2127.5536108836 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 -0.0537932861 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 90 90 2127.5539040555 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 -0.0537926373 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 90 90 2127.5776798524 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 -0.0537940616 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-07 NBFU= 684 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39976651077 -1090.67009668712 -0.270330176351 -1090.99658488146 -0.326488194343 -1091.02305510767 -0.026470226205 -1091.03388969184 -0.010834584176 -1091.03440412183 -0.000514429987 -1091.03445864123 -0.000054519406 -1091.03446209456 -0.000003453322 -1091.03446231197 -0.000000217415 -1091.03446234983 -0.000000037857 -1091.03446235157 -0.000000001746 -1091.03446235174 -0.000000000162 -1091.03446235190 -0.000000000165 -1091.03446235169 0.000000000212 -1091.03446235 14 1.086958056595e+03 -6.814809492139e+03 2.499174127986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. -7.55742741e-01 -1.91311959e+00 5.10368994e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003542509 0.000726951 -0.013273596 -0.004607675 -0.009456485 -0.006226597 -0.000981979 -0.009636270 -0.002133556 0.000935037 0.004089931 0.018141416 -0.000125623 0.011262274 -0.010831796 -0.002027968 -0.000001786 0.002067997 0.003611379 -0.003956937 0.011668558 -0.004860315 -0.001505451 0.008643717 -0.001142791 0.005799216 0.000037641 -0.004702895 -0.003155896 -0.000929913 0.002030860 -0.000920729 0.005359182 0.007670969 0.000985398 0.000945433 -0.000410088 -0.010273964 -0.012942773 -0.000699800 -0.003492542 -0.003241310 -0.002746642 0.003979179 0.003709353 0.000680166 0.016349970 0.004288851 0.002544179 0.000339941 0.000262600 0.002175341 -0.003511795 -0.003161680 0.000550348 0.003582238 0.003518601 -0.002793664 -0.000298734 -0.000257077 -0.000239806 -0.005325103 -0.000151610 -0.002048816 0.004951741 -0.000017057 0.002891183 -0.003858764 0.000077404 0.001514082 0.004485616 0.000333536 0.005334829 0.000854034 0.000422759 0.000554023 0.001311736 -0.002065282 -0.000082495 -0.000249535 -0.001753611 0.001302304 -0.000187348 0.000028593 0.000480290 -0.000306206 -0.001911988 -0.001590020 -0.000590450 0.000843027 0.000472518 0.000757832 -0.001765162 -0.000839095 0.000596635 0.001557235 0.001327967 -0.001312988 -0.000086489 0.000525814 -0.001630239 -0.000680687 -0.001854614 0.000345361 0.000455569 0.000926787 0.001106712 -0.000432353 -0.000674171 -0.000685074 -0.001710580 -0.000468038 -0.001568419 0.001560626 -0.001630217 -0.000172015 -0.000294878 -0.001023811 -0.000611442 -0.000648955 -0.000036956 0.000503280 0.000346410 0.000965678 -0.000280526 -0.000368828 0.000799595 0.000729801 0.000455772 -0.000776139 -0.000687014 -0.000233605 -0.000855266 0.000453304 -0.000009431 0.001097739 -0.001303380 0.000055150 0.000723492 0.001532116 0.000162894 0.001646814 0.000235827 0.000186490 0.018141416 0.004039351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.04064930203 -1091.04065395096 -0.000004648924 -1091.04065390320 0.000000047757 -1091.04065404087 -0.000000137665 -1091.04065404224 -0.000000001379 -1091.04065404292 -0.000000000672 -1091.04065404309 -0.000000000172 -1091.04065404313 -0.000000000040 -1091.04065404 8 1.086283688371e+03 -6.793559961184e+03 2.488715265931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT314898.900S Thu Jul 8 11:42:03 2021 2.95758823e-01 -1.46433282e+00 7.39701718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.040654 7.22E-9 3.98E-6 3.0326165,-0.1392218,-2.8933947,6.2546441,-6.1764709,8.3556592 C01 [X(C20H23N3O2)] 0.3238537 -1.4917418 0.6698715 0.000002201 0.000001244 0.000000900 0.000009270 -0.000002949 -0.000003995 0.000005143 -0.000017679 -0.000001660 -0.000000952 0.000009739 -0.000003977 -0.000003495 -0.000010778 -0.000006863 0.000001949 0.000004382 0.000005996 -0.000002279 -0.000001956 0.000001945 -0.000009895 0.000020240 0.000001071 -0.000000159 -0.000001219 -0.000001933 0.000003693 0.000004461 0.000006620 -0.000002347 0.000006862 0.000001283 -0.000006521 -0.000004096 0.000001390 0.000000471 0.000005726 -0.000003804 -0.000001343 -0.000001713 0.000003065 -0.000000015 0.000000288 -0.000001104 0.000006808 -0.000004857 0.000001108 -0.000002441 -0.000003092 -0.000000793 0.000000640 -0.000001745 0.000001551 0.000001559 0.000000328 -0.000000531 0.000003036 -0.000001041 -0.000000924 -0.000001564 -0.000002637 0.000001332 -0.000001066 -0.000001762 -0.000004077 0.000000162 -0.000002803 -0.000000182 0.000001185 -0.000001674 -0.000003710 -0.000000698 -0.000002145 -0.000002553 0.000000127 0.000001968 0.000004364 -0.000003356 0.000000008 0.000001308 -0.000000422 0.000002394 -0.000000541 -0.000000585 -0.000000712 0.000002007 -0.000000364 0.000004513 0.000000340 -0.000001579 -0.000000018 0.000003350 -0.000000317 0.000003444 0.000002919 -0.000000355 0.000003040 0.000004650 -0.000000209 0.000005084 0.000003879 0.000000092 0.000005227 0.000002070 0.000000787 0.000004365 0.000000600 0.000000046 -0.000004367 0.000004003 0.000000565 -0.000003597 -0.000003123 -0.000000613 -0.000004029 0.000002874 0.000001889 0.000003457 -0.000001349 0.000000922 0.000001290 -0.000007244 -0.000000728 -0.000004294 0.000002035 0.000000882 0.000001936 -0.000002498 -0.000001344 -0.000002578 0.000002201 0.000000361 -0.000001204 -0.000004650 -0.000000537 -0.000002988 0.000001406 0.000001055 -0.000001509 -0.000005998 0.000000342 -0.000002554 -0.000002757 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES01 PAULAPLA Optimization bitertanol_RR CONF39 octanol EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RR CONF39 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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/bitertanol_RR/octanol/CONF39/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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4279 0.9653 1.4203 1.3809 1.3621 1.4608 1.3483 1.3196 1.324 1.3632 1.5513 1.5401 1.5424 1.5391 1.5419 1.0974 1.0893 1.0906 1.0919 1.0943 1.0924 1.0938 1.095 1.0953 1.0938 1.0929 1.3965 1.3942 1.0769 1.3878 1.084 1.3947 1.081 1.0794 1.4051 1.4 1.4843 1.084 1.0841 1.4042 1.4042 1.3934 1.0845 1.3933 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3321 120.5727 120.9705 109.6553 129.3722 102.6908 103.1657 112.8924 106.8191 109.9086 108.6106 109.7461 108.7396 108.978 110.0595 109.5714 117.0318 107.1021 103.7891 109.743 104.7457 111.3556 114.5277 106.4464 110.1144 112.5217 111.4668 109.1229 108.5316 107.1996 107.8036 111.3622 110.055 111.1748 108.0536 108.1904 107.8794 111.4898 109.5818 112.15 107.6629 108.4072 107.3643 115.0557 124.8885 120.0539 109.9044 122.8553 127.2403 119.9984 119.0584 120.9415 119.2197 121.7576 119.0227 114.5825 121.8958 123.521 117.6251 121.1734 121.2012 121.2335 118.9261 119.824 121.8685 118.3905 119.7342 120.9339 120.8816 118.1845 120.8983 119.6615 119.4288 120.905 119.6219 119.4608 120.3026 119.6317 120.0636 120.2995 119.619 120.0788 119.4099 120.3031 120.287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -164.5225 65.8926 -47.6305 67.2105 -169.3853 -50.3902 -174.1134 6.4029 -179.2059 0.3262 -127.3456 115.2017 -6.7251 53.2244 -64.2284 173.8449 -0.1782 179.7944 179.3028 -0.7245 -0.377 179.921 -0.0493 179.9795 0.2783 179.9748 -52.3497 73.2883 -170.8025 66.9609 -167.4012 -51.492 -175.2361 -49.5981 66.3111 -67.9772 54.216 173.1685 173.7537 -64.0531 54.8994 54.9998 177.193 -63.8545 -60.798 179.3979 59.9318 61.248 -58.556 -178.0221 -179.366 60.8299 -58.6362 -51.018 -170.106 70.7626 -175.7388 65.1732 -53.9582 65.5868 -53.5012 -172.6326 -58.6965 61.5719 -178.5252 176.2056 -63.5259 56.377 58.4851 178.7536 -61.3435 -179.1536 1.3148 0.3571 -179.1745 179.1768 -0.7813 -0.2828 179.759 -0.2833 -178.8089 179.2393 0.7138 0.1364 -178.9043 -179.9043 1.055 0.1331 178.6455 -179.6732 -1.1607 -0.0599 178.9682 179.7462 -1.2256 -38.3361 141.6448 141.8646 -38.1545 179.9878 -1.2506 0.0064 178.768 179.9021 -1.3794 -0.1165 178.602 0.083 179.5506 -178.6815 0.7862 0.138 179.5464 -178.5825 0.8259 -0.0628 179.9652 -179.5281 0.4999 -0.0466 179.9253 -179.4523 0.5197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00208 0.00355 0.00387 0.00424 0.00721 0.00766 0.00876 0.00937 0.01141 0.01520 0.01604 0.01732 0.01738 0.01782 0.01814 0.02134 0.02181 0.02308 0.02352 0.02352 0.02445 0.02483 0.02579 0.02616 0.02752 0.02834 0.02862 0.02903 0.03263 0.03667 0.04250 0.04428 0.04539 0.04557 0.04561 0.04660 0.04694 0.04737 0.05061 0.05238 0.05647 0.05791 0.06755 0.07001 0.07289 0.07434 0.08189 0.10713 0.10816 0.11148 0.11529 0.11621 0.11835 0.11852 0.11905 0.11993 0.12073 0.12182 0.12411 0.12680 0.12888 0.13358 0.13995 0.14317 0.14560 0.14587 0.15439 0.15856 0.16402 0.17539 0.17547 0.18086 0.18429 0.18550 0.19338 0.19376 0.19451 0.19509 0.19612 0.20900 0.21369 0.22418 0.23396 0.23791 0.24517 0.25331 0.27045 0.27527 0.27840 0.28716 0.29490 0.30081 0.31275 0.31566 0.31758 0.32892 0.32925 0.33144 0.33167 0.33311 0.33356 0.33799 0.34015 0.34144 0.34209 0.34462 0.35158 0.35338 0.35494 0.35568 0.35639 0.35730 0.35870 0.35905 0.36015 0.36061 0.36247 0.36929 0.37546 0.38016 0.40314 0.40416 0.40789 0.41212 0.42997 0.43818 0.44697 0.45536 0.45710 0.45942 0.46429 0.49841 0.50286 0.50355 0.52063 0.56187 0.64206 Angle between quadratic step and forces= 69.21 degrees. 1 2 0.00014273 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A85 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 D116 D117 D118 D119 D120 D121 D122 D123 2.69837 1.82407 2.68391 2.60953 2.57402 2.76049 2.54797 2.49376 2.50205 2.57615 2.93151 2.91038 2.91475 2.90853 2.91369 2.07372 2.05850 2.06101 2.06343 2.06791 2.06436 2.06705 2.06931 2.06977 2.06690 2.06531 2.63899 2.63457 2.03511 2.62258 2.04853 2.63569 2.04280 2.03977 2.65528 2.64566 2.80488 2.04850 2.04863 2.65360 2.65362 2.63316 2.04934 2.63298 2.04915 2.63653 2.05007 2.63658 2.05005 2.04945 1.89075 2.10439 2.11133 1.91385 2.25797 1.79229 1.80058 1.97034 1.86435 1.91827 1.89561 1.91543 1.89786 1.90202 1.92090 1.91238 2.04259 1.86928 1.81146 1.91538 1.82816 1.94352 1.99889 1.85784 1.92186 1.96387 1.94546 1.90455 1.89423 1.87099 1.88153 1.94364 1.92082 1.94037 1.88589 1.88828 1.88285 1.94586 1.91256 1.95739 1.87907 1.89206 1.87386 2.00810 2.17971 2.09534 1.91819 2.14423 2.22076 2.09437 2.07796 2.11083 2.08078 2.12507 2.07734 1.99984 2.12748 2.15585 2.05295 2.11487 2.11536 2.11592 2.07565 2.09132 2.12701 2.06630 2.08976 2.11070 2.10978 2.06271 2.11007 2.08849 2.08443 2.11019 2.08780 2.08498 2.09968 2.08797 2.09550 2.09962 2.08775 2.09577 2.08410 2.09968 2.09940 -2.87146 1.15004 -0.83131 1.17304 -2.95633 -0.87947 -3.03885 0.11175 -3.12773 0.00569 -2.22260 2.01065 -0.11737 0.92894 -1.12100 3.03417 -0.00311 3.13800 3.12942 -0.01264 -0.00658 3.14021 -0.00086 3.14124 0.00486 3.14115 -0.91367 1.27912 -2.98107 1.16869 -2.92170 -0.89870 -3.05845 -0.86565 1.15735 -1.18643 0.94625 3.02236 3.03257 -1.11794 0.95818 0.95993 3.09260 -1.11447 -1.06113 3.13108 1.04601 1.06898 -1.02200 -3.10707 -3.13053 1.06168 -1.02339 -0.89043 -2.96891 1.23504 -3.06722 1.13749 -0.94175 1.14471 -0.93377 -3.01301 -1.02445 1.07463 -3.11585 3.07537 -1.10874 0.98396 1.02076 3.11984 -1.07065 -3.12682 0.02295 0.00623 -3.12718 3.12723 -0.01364 -0.00494 3.13739 -0.00495 -3.12080 3.12832 0.01246 0.00238 -3.12247 -3.13992 0.01841 0.00232 3.11795 -3.13589 -0.02026 -0.00105 3.12358 3.13716 -0.02139 -0.66909 2.47217 2.47601 -0.66592 3.14138 -0.02183 0.00011 3.12009 3.13988 -0.02407 -0.00203 3.11719 0.00145 3.13375 -3.11858 0.01372 0.00241 3.13368 -3.11685 0.01441 -0.00110 3.14099 -3.13336 0.00873 -0.00081 3.14029 -3.13203 0.00907 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00000 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 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00019 0.00019 0.00020 0.00001 0.00002 -0.00002 -0.00005 -0.00008 0.00001 -0.00001 0.00003 0.00005 0.00003 0.00006 0.00008 0.00006 -0.00000 -0.00002 -0.00003 -0.00005 0.00003 -0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 0.00004 0.00004 0.00005 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 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0.00004 0.00004 0.00005 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00010 -0.00012 -0.00007 -0.00012 -0.00014 -0.00009 -0.00011 -0.00013 -0.00008 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00006 -0.00006 -0.00005 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 2.69838 1.82407 2.68396 2.60950 2.57404 2.76041 2.54798 2.49374 2.50203 2.57616 2.93152 2.91037 2.91474 2.90853 2.91367 2.07372 2.05850 2.06102 2.06343 2.06791 2.06437 2.06705 2.06931 2.06977 2.06690 2.06531 2.63899 2.63458 2.03511 2.62258 2.04853 2.63570 2.04280 2.03977 2.65527 2.64565 2.80488 2.04850 2.04863 2.65360 2.65362 2.63316 2.04934 2.63298 2.04915 2.63653 2.05007 2.63658 2.05005 2.04945 1.89073 2.10439 2.11133 1.91384 2.25799 1.79229 1.80059 1.97035 1.86432 1.91829 1.89561 1.91543 1.89786 1.90205 1.92088 1.91238 2.04259 1.86928 1.81146 1.91537 1.82814 1.94351 1.99891 1.85787 1.92184 1.96387 1.94546 1.90456 1.89424 1.87097 1.88153 1.94364 1.92083 1.94037 1.88588 1.88827 1.88286 1.94587 1.91256 1.95739 1.87906 1.89206 1.87387 2.00810 2.17973 2.09532 1.91820 2.14423 2.22076 2.09438 2.07796 2.11082 2.08078 2.12508 2.07732 1.99984 2.12749 2.15584 2.05295 2.11487 2.11536 2.11592 2.07566 2.09132 2.12700 2.06631 2.08975 2.11069 2.10978 2.06272 2.11007 2.08848 2.08443 2.11019 2.08779 2.08499 2.09967 2.08797 2.09550 2.09962 2.08775 2.09577 2.08410 2.09968 2.09940 -2.87127 1.15023 -0.83111 1.17305 -2.95631 -0.87949 -3.03891 0.11167 -3.12772 0.00568 -2.22257 2.01069 -0.11734 0.92900 -1.12092 3.03423 -0.00311 3.13798 3.12939 -0.01269 -0.00655 3.14021 -0.00084 3.14127 0.00483 3.14116 -0.91370 1.27909 -2.98110 1.16865 -2.92174 -0.89875 -3.05849 -0.86570 1.15729 -1.18639 0.94629 3.02241 3.03264 -1.11787 0.95825 0.95999 3.09268 -1.11439 -1.06114 3.13107 1.04598 1.06896 -1.02201 -3.10710 -3.13055 1.06166 -1.02343 -0.89043 -2.96890 1.23504 -3.06724 1.13748 -0.94177 1.14469 -0.93378 -3.01302 -1.02455 1.07452 -3.11592 3.07525 -1.10887 0.98387 1.02064 3.11971 -1.07073 -3.12684 0.02294 0.00624 -3.12717 3.12724 -0.01364 -0.00495 3.13735 -0.00494 -3.12080 3.12831 0.01245 0.00239 -3.12248 -3.13990 0.01843 0.00231 3.11794 -3.13589 -0.02026 -0.00104 3.12360 3.13716 -0.02138 -0.66915 2.47211 2.47596 -0.66597 3.14138 -0.02182 0.00011 3.12010 3.13988 -0.02407 -0.00204 3.11719 0.00145 3.13375 -3.11859 0.01371 0.00241 3.13367 -3.11686 0.01441 -0.00110 3.14098 -3.13336 0.00872 -0.00081 3.14029 -3.13203 0.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000581 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.198677e-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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4279 0.9653 1.4203 1.3809 1.3621 1.4608 1.3483 1.3196 1.324 1.3632 1.5513 1.5401 1.5424 1.5391 1.5419 1.0974 1.0893 1.0906 1.0919 1.0943 1.0924 1.0938 1.095 1.0953 1.0938 1.0929 1.3965 1.3942 1.0769 1.3878 1.084 1.3947 1.081 1.0794 1.4051 1.4 1.4843 1.084 1.0841 1.4042 1.4042 1.3934 1.0845 1.3933 1.0844 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3321 120.5727 120.9705 109.6553 129.3722 102.6908 103.1657 112.8924 106.8191 109.9086 108.6106 109.7461 108.7396 108.978 110.0595 109.5714 117.0318 107.1021 103.7891 109.743 104.7457 111.3556 114.5277 106.4464 110.1144 112.5217 111.4668 109.1229 108.5316 107.1996 107.8036 111.3622 110.055 111.1748 108.0536 108.1904 107.8794 111.4898 109.5818 112.15 107.6629 108.4072 107.3643 115.0557 124.8885 120.0539 109.9044 122.8553 127.2403 119.9984 119.0584 120.9415 119.2197 121.7576 119.0227 114.5825 121.8958 123.521 117.6251 121.1734 121.2012 121.2335 118.9261 119.824 121.8685 118.3905 119.7342 120.9339 120.8816 118.1845 120.8983 119.6615 119.4288 120.905 119.6219 119.4608 120.3026 119.6317 120.0636 120.2995 119.619 120.0788 119.4099 120.3031 120.287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -164.5225 65.8926 -47.6305 67.2105 -169.3853 -50.3902 -174.1134 6.4029 -179.2059 0.3262 -127.3456 115.2017 -6.7251 53.2244 -64.2284 173.8449 -0.1782 179.7944 179.3028 -0.7245 -0.377 179.921 -0.0493 179.9795 0.2783 179.9748 -52.3497 73.2883 -170.8025 66.9609 -167.4012 -51.492 -175.2361 -49.5981 66.3111 -67.9772 54.216 173.1685 173.7537 -64.0531 54.8994 54.9998 177.193 -63.8545 -60.798 179.3979 59.9318 61.248 -58.556 -178.0221 -179.366 60.8299 -58.6362 -51.018 -170.106 70.7626 -175.7388 65.1732 -53.9582 65.5868 -53.5012 -172.6326 -58.6965 61.5719 -178.5252 176.2056 -63.5259 56.377 58.4851 178.7536 -61.3435 -179.1536 1.3148 0.3571 -179.1745 179.1768 -0.7813 -0.2828 179.759 -0.2833 -178.8089 179.2393 0.7138 0.1364 -178.9043 -179.9043 1.055 0.1331 178.6455 -179.6732 -1.1607 -0.0599 178.9682 179.7462 -1.2256 -38.3361 141.6448 141.8646 -38.1545 179.9878 -1.2506 0.0064 178.768 179.9021 -1.3794 -0.1165 178.602 0.083 179.5506 -178.6815 0.7862 0.138 179.5464 -178.5825 0.8259 -0.0628 179.9652 -179.5281 0.4999 -0.0466 179.9253 -179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90 90 2127.5776798524 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 -0.0537940616 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.738291 0.000000 2.971087 2.356422 0.000000 4.206366 3.467373 1.362114 0.000000 4.294211 4.192118 2.187830 2.257576 0.000000 2.426145 3.793035 3.190562 3.778639 4.768280 0.000000 1.427918 2.347176 2.526113 3.546396 4.385777 1.551290 0.000000 2.434458 1.420265 1.460786 2.457050 3.614728 2.637795 1.541857 0.000000 2.886654 4.526465 3.151786 3.534264 4.022930 1.540106 2.576276 3.302671 0.000000 2.916154 4.800519 4.626075 5.314117 6.111566 1.542419 2.483997 3.912170 2.503434 0.000000 3.776586 4.284403 3.629333 3.763217 5.361998 1.539130 2.530118 3.018456 2.518442 2.504664 0.000000 4.085139 1.380902 2.980187 3.768039 4.537029 5.018337 3.667073 2.432929 5.677722 6.114471 5.263689 0.000000 3.076266 3.003658 1.348328 2.215591 1.324028 3.920589 3.243714 2.539835 3.498066 5.199781 4.689539 3.581365 0.000000 4.793074 2.343171 4.192110 5.064734 5.466377 6.133543 4.662325 3.665351 6.814358 7.064183 6.513751 1.396493 4.501875 0.000000 5.043068 2.460264 3.132292 3.394526 4.550379 5.467876 4.376439 2.904809 6.025263 6.740592 5.379673 1.394154 3.920549 2.417428 0.000000 4.781688 4.333987 2.094420 1.319642 1.363240 4.628790 4.453428 3.496984 3.981732 6.110056 4.824864 4.563481 2.105635 5.704696 4.220064 0.000000 6.862827 4.191799 5.330189 5.660428 6.304369 7.738244 6.462557 5.123533 8.319641 8.885778 7.745295 2.814629 5.753693 2.433647 2.442806 6.207991 0.000000 6.159033 3.629424 5.211228 5.864594 6.268407 7.394056 5.970930 4.838389 8.038488 8.387193 7.633880 2.411263 5.498295 1.387811 2.788592 6.420970 1.405111 0.000000 6.356635 3.705345 4.410741 4.512979 5.493704 6.859389 5.754706 4.296409 7.389612 8.122471 6.702898 2.405711 5.037119 2.774419 1.394750 5.157193 1.400021 2.399730 0.000000 8.337436 5.675661 6.713425 6.913872 7.496024 9.195218 7.942124 6.583820 9.750793 10.356753 9.131773 4.298901 7.081852 3.795335 3.803088 7.363499 1.484278 2.517246 2.513196 0.000000 9.138950 6.492567 7.837307 8.152389 8.730748 10.111272 8.785151 7.539016 10.787687 11.156411 10.070325 5.165237 8.207878 4.394140 4.893492 8.662519 2.513514 3.038018 3.707685 1.404225 0.000000 9.130956 6.525985 7.140724 7.109234 7.629991 9.845268 8.704871 7.249598 10.246899 11.120032 9.705389 5.160251 7.455553 4.881591 4.395732 7.397529 2.512873 3.710626 3.033707 1.404235 2.409646 0.000000 10.515773 7.868827 9.114723 9.341926 9.883141 11.463727 10.159029 8.882808 12.110653 12.532262 11.375265 6.527712 9.454501 5.769897 6.159574 9.786366 3.795431 4.398327 4.884099 2.433719 1.393408 2.783317 0.000000 10.508937 7.896368 8.523229 8.446872 8.926136 11.229513 10.089505 8.638341 11.631440 12.499577 11.052919 6.523703 8.809680 6.149419 5.771740 8.686794 3.794968 4.887423 4.394041 2.433724 2.783417 1.393311 2.409351 0.000000 11.144704 8.493764 9.424723 9.478761 9.976922 11.980056 10.755127 9.377286 12.502225 13.158049 11.829588 7.117364 9.728723 6.530111 6.536006 9.803868 4.302746 5.172176 5.168229 2.818468 2.418673 2.418575 1.395192 1.395220 0.000000 2.071945 2.485723 3.397240 4.369640 5.386800 2.147542 1.097365 2.094779 3.488157 2.595263 2.779489 3.738765 4.203250 4.599332 4.531756 5.395610 6.460986 5.898645 5.849187 7.923181 8.628946 8.810403 10.011221 10.167711 10.716406 0.000000 3.373181 2.080992 2.054633 2.476591 4.207556 2.874487 2.172351 1.089310 3.693826 4.179264 2.660690 2.692901 3.351311 4.029604 2.735092 3.736479 5.091554 5.038309 4.086463 6.492047 7.458882 7.107058 8.768284 8.470554 9.223452 2.424934 0.000000 3.343782 4.405973 2.553893 2.626892 3.201793 2.201860 2.921966 3.109858 1.090641 3.476000 2.753010 5.370507 2.928820 6.584390 5.513671 2.970372 7.836035 7.704249 6.821371 9.215626 10.339499 9.586182 11.619101 10.954065 11.904421 3.919509 3.421087 0.000000 2.534694 4.640301 3.399144 4.029305 3.933471 2.189766 2.800770 3.641540 1.091920 2.789961 3.481647 5.846953 3.349194 6.837058 6.373805 4.253232 8.523249 8.103507 7.722686 9.964248 10.971513 10.496292 12.304428 11.882731 12.727774 3.753120 4.286110 1.771662 0.000000 3.854877 5.565422 4.153332 4.319705 4.860574 2.161852 3.507944 4.298265 1.094290 2.680246 2.774362 6.706801 4.505753 7.872388 6.978571 4.704895 9.322283 9.087815 8.334886 10.741086 11.791088 11.200910 13.106026 12.577529 13.473741 4.283900 4.538347 1.758634 1.766477 0.000000 2.590803 4.949507 4.865411 5.726314 6.136622 2.190881 2.733908 4.247674 2.765991 1.092414 3.471783 6.320850 5.176880 7.130950 7.109957 6.371187 9.132613 8.498854 8.485311 10.616107 11.385175 11.416690 12.772841 12.800804 13.433553 2.929118 4.749758 3.801107 2.606537 3.033252 0.000000 3.901468 5.784648 5.332179 5.824739 6.660258 2.175467 3.451372 4.768269 2.724849 1.093835 2.745540 7.065420 5.902816 8.081572 7.576916 6.561354 9.806782 9.383870 8.960364 11.266958 12.107606 11.970257 13.472219 13.348548 14.053343 3.617120 4.918850 3.711908 3.124897 2.440049 1.769313 0.000000 3.324145 4.821401 5.103562 5.829615 6.823754 2.190511 2.724927 4.112962 3.471923 1.095034 2.744916 6.087833 5.812525 6.959640 6.753789 6.768878 8.793291 8.260125 8.092665 10.244339 10.938973 11.098101 12.313245 12.454387 13.020246 2.368494 4.247758 4.344414 3.803345 3.692774 1.771817 1.769477 0.000000 4.074139 4.205966 4.122070 4.354243 6.079197 2.191727 2.718441 3.169065 3.484430 2.806282 1.095276 5.113145 5.279626 6.290045 5.260325 5.541984 7.507820 7.375155 6.528885 8.870763 9.700767 9.542467 11.003689 10.863663 11.541098 2.527720 2.632941 3.758407 4.342285 3.793168 3.803657 3.175912 2.599402 0.000000 4.579890 5.366752 4.547163 4.528520 6.059703 2.166480 3.474899 4.082815 2.791838 2.677826 1.093758 6.352664 5.518688 7.607202 6.418013 5.472251 8.801685 8.723081 7.719445 10.169288 11.120671 10.698618 12.411420 12.034088 12.837234 3.708952 3.725860 3.125712 3.799653 2.600399 3.702439 2.461076 2.988679 1.767173 0.000000 4.142582 4.164617 3.127423 2.926150 4.779158 2.198142 2.885622 2.811122 2.740002 3.475246 1.092916 4.938361 4.286190 6.281718 4.805183 4.030063 7.230515 7.289759 6.076199 8.564918 9.596313 9.010875 10.857857 10.343479 11.202498 3.309486 2.268796 2.521972 3.750260 3.089116 4.342798 3.722065 3.788106 1.774844 1.761899 0.000000 0.965258 2.408717 3.315830 4.644105 4.655014 3.253004 1.959003 2.638633 3.833662 3.656357 4.471667 3.687691 3.357060 4.152898 4.835338 5.227138 6.384928 5.532926 6.060290 7.840761 8.542818 8.728613 9.921792 10.082386 10.627125 2.244547 3.609774 4.205170 3.470278 4.815327 3.292267 4.700640 3.848100 4.593390 5.351445 4.801734 0.000000 2.652281 2.969138 2.133847 3.240438 2.153743 4.146654 3.264059 2.868076 3.819809 5.198225 5.168136 3.676539 1.076931 4.331486 4.349029 3.162291 5.925613 5.420742 5.435084 7.270467 8.283170 7.774169 9.554397 9.117186 9.934114 4.150440 3.864128 3.523818 3.400433 4.859749 4.969045 5.994245 5.779227 5.683240 6.015258 4.959654 2.750028 0.000000 4.493722 2.526227 4.568506 5.633123 5.809039 6.159119 4.619130 3.941997 6.869643 6.900374 6.742676 2.143802 4.720489 1.084037 3.392873 6.233133 3.419206 2.155969 3.858334 4.671661 5.078582 5.813063 6.428577 7.023578 7.293947 4.486478 4.487368 6.786964 6.756294 7.934934 6.824251 7.963697 6.767531 6.512824 7.821729 6.668168 3.701016 4.309192 0.000000 5.006690 2.761269 2.720522 2.629800 4.218776 4.975372 4.145999 2.641077 5.458231 6.350261 4.687576 2.167640 3.734450 3.408346 1.081001 3.602969 3.409096 3.869287 2.139358 4.652116 5.802644 5.043431 7.006749 6.391723 7.265576 4.410310 2.201015 4.855989 5.951419 6.328939 6.836369 7.078044 6.433725 4.659294 5.664976 3.973031 5.004952 4.385698 4.299195 0.000000 5.819896 5.346236 3.135894 2.100432 2.156096 5.448522 5.438140 4.483074 4.691165 6.929471 5.471728 5.458503 3.147037 6.594928 4.919308 1.079398 6.805664 7.182344 5.694208 7.833361 9.185200 7.684714 10.222596 8.898951 10.101602 6.367976 4.572591 3.616276 5.029045 5.246532 7.245141 7.267424 7.616877 6.227116 5.991052 4.580823 6.298387 4.175295 7.196027 4.218329 0.000000 6.839464 4.477440 6.160273 6.881745 7.104672 8.266991 6.791302 5.772818 8.921679 9.167733 8.590373 3.386922 6.323597 2.134581 3.872331 7.372286 2.159746 1.084021 3.388405 2.732572 2.799753 3.988117 4.060917 4.956045 4.992350 6.665916 6.041084 8.636986 8.906232 9.986082 9.199176 10.196995 9.004887 8.303357 9.683289 8.303671 6.117365 6.115833 2.469603 4.953083 8.139496 0.000000 7.159125 4.587036 4.926789 4.730409 5.869160 7.394370 6.446851 4.946664 7.858838 8.726178 7.057665 3.379732 5.612129 3.858303 2.135051 5.328015 2.154259 3.388740 1.084087 2.726555 3.983732 2.792250 4.950707 4.053460 4.985720 6.579752 4.571624 7.194798 8.286620 8.735996 9.174947 9.486253 8.719442 6.907589 8.007561 6.313691 6.957108 6.155912 4.942167 2.434740 5.676131 4.295349 0.000000 8.801212 6.214789 7.837960 8.301627 8.907575 9.864545 8.482518 7.365431 10.650316 10.791928 9.880756 4.980302 8.235478 4.051576 4.957017 8.904231 2.724156 2.794217 3.978349 2.157577 1.084466 3.396149 2.145365 3.867689 3.396484 8.217072 7.324620 10.306532 10.804246 11.661521 10.986696 11.775743 10.497108 9.436686 10.942245 9.517452 8.138246 8.211478 4.578918 5.927986 9.528553 2.370297 4.457646 0.000000 8.781499 6.275750 6.542307 6.368530 6.860696 9.377113 8.335477 6.830305 9.651960 10.729232 9.217929 4.970337 6.831448 4.940509 4.047593 6.557735 2.722387 3.979290 2.789706 2.157077 3.395765 1.084362 3.867465 2.145534 3.396518 8.558232 6.681086 8.914699 9.923006 10.575837 11.045330 11.528527 10.797741 9.158617 10.176751 8.447834 8.475820 7.256054 5.925573 4.534532 6.754022 4.459286 2.362685 4.298181 0.000000 11.192292 8.576478 9.984869 10.281189 10.826086 12.202819 10.861217 9.657355 12.921860 13.194768 12.130726 7.277487 10.329316 6.412012 7.023067 10.766098 4.660140 5.066680 5.806004 3.411831 2.147850 3.868130 1.084849 3.394891 2.154052 10.634301 9.552107 12.485486 13.097444 13.923627 13.415086 14.156483 12.911892 11.696588 13.171659 11.672605 10.545350 10.365549 6.956554 7.901424 11.240942 4.569697 5.930595 2.462660 4.952307 0.000000 11.179339 8.621150 9.004999 8.793889 9.222492 11.809643 10.745616 9.254338 12.111935 13.140779 11.590860 7.270874 9.254544 7.010758 6.410655 8.926327 4.659308 5.808700 5.062290 3.411726 3.868213 2.147620 3.394976 1.084841 2.154232 10.897155 9.063214 11.363654 12.382761 13.026589 13.462647 13.947954 13.153153 11.465275 12.535877 10.811587 10.811419 9.634000 7.912978 6.912583 9.012599 5.935025 4.562077 4.952520 2.462829 4.295249 0.000000 12.226281 9.578202 10.483045 10.500359 10.974995 13.055479 11.838238 10.455755 13.568262 14.237776 12.881459 8.201884 10.770391 7.598750 7.604257 10.792036 5.387267 6.232164 6.228236 3.902989 3.402276 3.402072 2.156317 2.156172 1.084521 11.794432 10.286995 12.953709 13.797049 14.533954 14.517790 15.128691 14.092913 12.585861 13.879700 12.238913 11.703388 10.979632 8.337172 8.306990 11.042066 5.989475 5.982840 4.291545 4.291528 2.485895 2.485906 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669666 0.0911851 0.0853709 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-07 NBFU= 684 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04065404301 -1091.04065404 1 1.086283687098e+03 -6.793559959824e+03 2.488715265843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. 14956 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 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= 5.35D-14 1.00D-09 XBig12= 3.52D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 4.43D+01 1.31D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 3.49D-01 7.55D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 1.60D-03 3.46D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 3.54D-06 1.46D-04. 125 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 5.75D-09 7.21D-06. 45 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 8.22D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 9.80D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 893 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.350 8.651 351.498 6.363 32.598 288.019 457.426 8.094 400.837 7.913 43.340 336.558 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81929.800S Thu Jul 8 13:07:30 2021 2.95759207e-01 -1.46433219e+00 7.39700196e-01 4.51349554e+02 8.65069043e+00 3.51498346e+02 6.36300758e+00 3.25981497e+01 2.88018681e+02 -0.0015 -0.0008 0.0006 4.5983 6.9326 7.5818 15.9864 30.8514 49.9574 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 15.7712 30.8189 49.9195 60.3803 65.5453 75.8668 77.6887 96.2657 115.5121 125.4240 168.4688 185.3186 218.7767 231.1884 243.0503 260.0631 283.0314 291.0537 307.7282 321.7647 330.9980 340.1834 343.9436 377.0114 382.2828 406.2788 415.4689 420.3555 427.6653 469.8221 517.9869 537.1722 553.1687 571.0847 604.3782 630.6014 642.6794 652.2842 688.8578 710.2781 710.9398 720.1979 734.2839 776.1623 777.6191 818.4683 828.1386 850.3277 857.7243 861.0236 881.6286 905.5785 905.7121 934.8703 944.2449 948.0655 954.1821 963.6383 972.5966 981.7933 988.7922 993.4764 1007.7799 1009.7897 1018.4660 1032.1044 1035.5706 1040.7694 1050.2823 1060.2927 1067.7669 1101.8545 1104.9738 1143.8709 1151.6284 1181.4963 1191.2918 1197.8685 1207.3658 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF39/ #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 bitertanol_RR CONF39 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 90 90 2127.5776798524 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 -0.0537940616 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.738291 0.000000 2.971087 2.356422 0.000000 4.206366 3.467373 1.362114 0.000000 4.294211 4.192118 2.187830 2.257576 0.000000 2.426145 3.793035 3.190562 3.778639 4.768280 0.000000 1.427918 2.347176 2.526113 3.546396 4.385777 1.551290 0.000000 2.434458 1.420265 1.460786 2.457050 3.614728 2.637795 1.541857 0.000000 2.886654 4.526465 3.151786 3.534264 4.022930 1.540106 2.576276 3.302671 0.000000 2.916154 4.800519 4.626075 5.314117 6.111566 1.542419 2.483997 3.912170 2.503434 0.000000 3.776586 4.284403 3.629333 3.763217 5.361998 1.539130 2.530118 3.018456 2.518442 2.504664 0.000000 4.085139 1.380902 2.980187 3.768039 4.537029 5.018337 3.667073 2.432929 5.677722 6.114471 5.263689 0.000000 3.076266 3.003658 1.348328 2.215591 1.324028 3.920589 3.243714 2.539835 3.498066 5.199781 4.689539 3.581365 0.000000 4.793074 2.343171 4.192110 5.064734 5.466377 6.133543 4.662325 3.665351 6.814358 7.064183 6.513751 1.396493 4.501875 0.000000 5.043068 2.460264 3.132292 3.394526 4.550379 5.467876 4.376439 2.904809 6.025263 6.740592 5.379673 1.394154 3.920549 2.417428 0.000000 4.781688 4.333987 2.094420 1.319642 1.363240 4.628790 4.453428 3.496984 3.981732 6.110056 4.824864 4.563481 2.105635 5.704696 4.220064 0.000000 6.862827 4.191799 5.330189 5.660428 6.304369 7.738244 6.462557 5.123533 8.319641 8.885778 7.745295 2.814629 5.753693 2.433647 2.442806 6.207991 0.000000 6.159033 3.629424 5.211228 5.864594 6.268407 7.394056 5.970930 4.838389 8.038488 8.387193 7.633880 2.411263 5.498295 1.387811 2.788592 6.420970 1.405111 0.000000 6.356635 3.705345 4.410741 4.512979 5.493704 6.859389 5.754706 4.296409 7.389612 8.122471 6.702898 2.405711 5.037119 2.774419 1.394750 5.157193 1.400021 2.399730 0.000000 8.337436 5.675661 6.713425 6.913872 7.496024 9.195218 7.942124 6.583820 9.750793 10.356753 9.131773 4.298901 7.081852 3.795335 3.803088 7.363499 1.484278 2.517246 2.513196 0.000000 9.138950 6.492567 7.837307 8.152389 8.730748 10.111272 8.785151 7.539016 10.787687 11.156411 10.070325 5.165237 8.207878 4.394140 4.893492 8.662519 2.513514 3.038018 3.707685 1.404225 0.000000 9.130956 6.525985 7.140724 7.109234 7.629991 9.845268 8.704871 7.249598 10.246899 11.120032 9.705389 5.160251 7.455553 4.881591 4.395732 7.397529 2.512873 3.710626 3.033707 1.404235 2.409646 0.000000 10.515773 7.868827 9.114723 9.341926 9.883141 11.463727 10.159029 8.882808 12.110653 12.532262 11.375265 6.527712 9.454501 5.769897 6.159574 9.786366 3.795431 4.398327 4.884099 2.433719 1.393408 2.783317 0.000000 10.508937 7.896368 8.523229 8.446872 8.926136 11.229513 10.089505 8.638341 11.631440 12.499577 11.052919 6.523703 8.809680 6.149419 5.771740 8.686794 3.794968 4.887423 4.394041 2.433724 2.783417 1.393311 2.409351 0.000000 11.144704 8.493764 9.424723 9.478761 9.976922 11.980056 10.755127 9.377286 12.502225 13.158049 11.829588 7.117364 9.728723 6.530111 6.536006 9.803868 4.302746 5.172176 5.168229 2.818468 2.418673 2.418575 1.395192 1.395220 0.000000 2.071945 2.485723 3.397240 4.369640 5.386800 2.147542 1.097365 2.094779 3.488157 2.595263 2.779489 3.738765 4.203250 4.599332 4.531756 5.395610 6.460986 5.898645 5.849187 7.923181 8.628946 8.810403 10.011221 10.167711 10.716406 0.000000 3.373181 2.080992 2.054633 2.476591 4.207556 2.874487 2.172351 1.089310 3.693826 4.179264 2.660690 2.692901 3.351311 4.029604 2.735092 3.736479 5.091554 5.038309 4.086463 6.492047 7.458882 7.107058 8.768284 8.470554 9.223452 2.424934 0.000000 3.343782 4.405973 2.553893 2.626892 3.201793 2.201860 2.921966 3.109858 1.090641 3.476000 2.753010 5.370507 2.928820 6.584390 5.513671 2.970372 7.836035 7.704249 6.821371 9.215626 10.339499 9.586182 11.619101 10.954065 11.904421 3.919509 3.421087 0.000000 2.534694 4.640301 3.399144 4.029305 3.933471 2.189766 2.800770 3.641540 1.091920 2.789961 3.481647 5.846953 3.349194 6.837058 6.373805 4.253232 8.523249 8.103507 7.722686 9.964248 10.971513 10.496292 12.304428 11.882731 12.727774 3.753120 4.286110 1.771662 0.000000 3.854877 5.565422 4.153332 4.319705 4.860574 2.161852 3.507944 4.298265 1.094290 2.680246 2.774362 6.706801 4.505753 7.872388 6.978571 4.704895 9.322283 9.087815 8.334886 10.741086 11.791088 11.200910 13.106026 12.577529 13.473741 4.283900 4.538347 1.758634 1.766477 0.000000 2.590803 4.949507 4.865411 5.726314 6.136622 2.190881 2.733908 4.247674 2.765991 1.092414 3.471783 6.320850 5.176880 7.130950 7.109957 6.371187 9.132613 8.498854 8.485311 10.616107 11.385175 11.416690 12.772841 12.800804 13.433553 2.929118 4.749758 3.801107 2.606537 3.033252 0.000000 3.901468 5.784648 5.332179 5.824739 6.660258 2.175467 3.451372 4.768269 2.724849 1.093835 2.745540 7.065420 5.902816 8.081572 7.576916 6.561354 9.806782 9.383870 8.960364 11.266958 12.107606 11.970257 13.472219 13.348548 14.053343 3.617120 4.918850 3.711908 3.124897 2.440049 1.769313 0.000000 3.324145 4.821401 5.103562 5.829615 6.823754 2.190511 2.724927 4.112962 3.471923 1.095034 2.744916 6.087833 5.812525 6.959640 6.753789 6.768878 8.793291 8.260125 8.092665 10.244339 10.938973 11.098101 12.313245 12.454387 13.020246 2.368494 4.247758 4.344414 3.803345 3.692774 1.771817 1.769477 0.000000 4.074139 4.205966 4.122070 4.354243 6.079197 2.191727 2.718441 3.169065 3.484430 2.806282 1.095276 5.113145 5.279626 6.290045 5.260325 5.541984 7.507820 7.375155 6.528885 8.870763 9.700767 9.542467 11.003689 10.863663 11.541098 2.527720 2.632941 3.758407 4.342285 3.793168 3.803657 3.175912 2.599402 0.000000 4.579890 5.366752 4.547163 4.528520 6.059703 2.166480 3.474899 4.082815 2.791838 2.677826 1.093758 6.352664 5.518688 7.607202 6.418013 5.472251 8.801685 8.723081 7.719445 10.169288 11.120671 10.698618 12.411420 12.034088 12.837234 3.708952 3.725860 3.125712 3.799653 2.600399 3.702439 2.461076 2.988679 1.767173 0.000000 4.142582 4.164617 3.127423 2.926150 4.779158 2.198142 2.885622 2.811122 2.740002 3.475246 1.092916 4.938361 4.286190 6.281718 4.805183 4.030063 7.230515 7.289759 6.076199 8.564918 9.596313 9.010875 10.857857 10.343479 11.202498 3.309486 2.268796 2.521972 3.750260 3.089116 4.342798 3.722065 3.788106 1.774844 1.761899 0.000000 0.965258 2.408717 3.315830 4.644105 4.655014 3.253004 1.959003 2.638633 3.833662 3.656357 4.471667 3.687691 3.357060 4.152898 4.835338 5.227138 6.384928 5.532926 6.060290 7.840761 8.542818 8.728613 9.921792 10.082386 10.627125 2.244547 3.609774 4.205170 3.470278 4.815327 3.292267 4.700640 3.848100 4.593390 5.351445 4.801734 0.000000 2.652281 2.969138 2.133847 3.240438 2.153743 4.146654 3.264059 2.868076 3.819809 5.198225 5.168136 3.676539 1.076931 4.331486 4.349029 3.162291 5.925613 5.420742 5.435084 7.270467 8.283170 7.774169 9.554397 9.117186 9.934114 4.150440 3.864128 3.523818 3.400433 4.859749 4.969045 5.994245 5.779227 5.683240 6.015258 4.959654 2.750028 0.000000 4.493722 2.526227 4.568506 5.633123 5.809039 6.159119 4.619130 3.941997 6.869643 6.900374 6.742676 2.143802 4.720489 1.084037 3.392873 6.233133 3.419206 2.155969 3.858334 4.671661 5.078582 5.813063 6.428577 7.023578 7.293947 4.486478 4.487368 6.786964 6.756294 7.934934 6.824251 7.963697 6.767531 6.512824 7.821729 6.668168 3.701016 4.309192 0.000000 5.006690 2.761269 2.720522 2.629800 4.218776 4.975372 4.145999 2.641077 5.458231 6.350261 4.687576 2.167640 3.734450 3.408346 1.081001 3.602969 3.409096 3.869287 2.139358 4.652116 5.802644 5.043431 7.006749 6.391723 7.265576 4.410310 2.201015 4.855989 5.951419 6.328939 6.836369 7.078044 6.433725 4.659294 5.664976 3.973031 5.004952 4.385698 4.299195 0.000000 5.819896 5.346236 3.135894 2.100432 2.156096 5.448522 5.438140 4.483074 4.691165 6.929471 5.471728 5.458503 3.147037 6.594928 4.919308 1.079398 6.805664 7.182344 5.694208 7.833361 9.185200 7.684714 10.222596 8.898951 10.101602 6.367976 4.572591 3.616276 5.029045 5.246532 7.245141 7.267424 7.616877 6.227116 5.991052 4.580823 6.298387 4.175295 7.196027 4.218329 0.000000 6.839464 4.477440 6.160273 6.881745 7.104672 8.266991 6.791302 5.772818 8.921679 9.167733 8.590373 3.386922 6.323597 2.134581 3.872331 7.372286 2.159746 1.084021 3.388405 2.732572 2.799753 3.988117 4.060917 4.956045 4.992350 6.665916 6.041084 8.636986 8.906232 9.986082 9.199176 10.196995 9.004887 8.303357 9.683289 8.303671 6.117365 6.115833 2.469603 4.953083 8.139496 0.000000 7.159125 4.587036 4.926789 4.730409 5.869160 7.394370 6.446851 4.946664 7.858838 8.726178 7.057665 3.379732 5.612129 3.858303 2.135051 5.328015 2.154259 3.388740 1.084087 2.726555 3.983732 2.792250 4.950707 4.053460 4.985720 6.579752 4.571624 7.194798 8.286620 8.735996 9.174947 9.486253 8.719442 6.907589 8.007561 6.313691 6.957108 6.155912 4.942167 2.434740 5.676131 4.295349 0.000000 8.801212 6.214789 7.837960 8.301627 8.907575 9.864545 8.482518 7.365431 10.650316 10.791928 9.880756 4.980302 8.235478 4.051576 4.957017 8.904231 2.724156 2.794217 3.978349 2.157577 1.084466 3.396149 2.145365 3.867689 3.396484 8.217072 7.324620 10.306532 10.804246 11.661521 10.986696 11.775743 10.497108 9.436686 10.942245 9.517452 8.138246 8.211478 4.578918 5.927986 9.528553 2.370297 4.457646 0.000000 8.781499 6.275750 6.542307 6.368530 6.860696 9.377113 8.335477 6.830305 9.651960 10.729232 9.217929 4.970337 6.831448 4.940509 4.047593 6.557735 2.722387 3.979290 2.789706 2.157077 3.395765 1.084362 3.867465 2.145534 3.396518 8.558232 6.681086 8.914699 9.923006 10.575837 11.045330 11.528527 10.797741 9.158617 10.176751 8.447834 8.475820 7.256054 5.925573 4.534532 6.754022 4.459286 2.362685 4.298181 0.000000 11.192292 8.576478 9.984869 10.281189 10.826086 12.202819 10.861217 9.657355 12.921860 13.194768 12.130726 7.277487 10.329316 6.412012 7.023067 10.766098 4.660140 5.066680 5.806004 3.411831 2.147850 3.868130 1.084849 3.394891 2.154052 10.634301 9.552107 12.485486 13.097444 13.923627 13.415086 14.156483 12.911892 11.696588 13.171659 11.672605 10.545350 10.365549 6.956554 7.901424 11.240942 4.569697 5.930595 2.462660 4.952307 0.000000 11.179339 8.621150 9.004999 8.793889 9.222492 11.809643 10.745616 9.254338 12.111935 13.140779 11.590860 7.270874 9.254544 7.010758 6.410655 8.926327 4.659308 5.808700 5.062290 3.411726 3.868213 2.147620 3.394976 1.084841 2.154232 10.897155 9.063214 11.363654 12.382761 13.026589 13.462647 13.947954 13.153153 11.465275 12.535877 10.811587 10.811419 9.634000 7.912978 6.912583 9.012599 5.935025 4.562077 4.952520 2.462829 4.295249 0.000000 12.226281 9.578202 10.483045 10.500359 10.974995 13.055479 11.838238 10.455755 13.568262 14.237776 12.881459 8.201884 10.770391 7.598750 7.604257 10.792036 5.387267 6.232164 6.228236 3.902989 3.402276 3.402072 2.156317 2.156172 1.084521 11.794432 10.286995 12.953709 13.797049 14.533954 14.517790 15.128691 14.092913 12.585861 13.879700 12.238913 11.703388 10.979632 8.337172 8.306990 11.042066 5.989475 5.982840 4.291545 4.291528 2.485895 2.485906 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669666 0.0911851 0.0853709 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-07 NBFU= 684 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04065404304 -1091.04065404312 -0.000000000084 -1091.04065404 2 1.086283688087e+03 -6.793559955704e+03 2.488715260735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. PT1016.600S Thu Jul 8 13:08:37 2021 GINC-CIBELES01 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.040654 RMSD=7.624e-09 Dipole=0.3238538,-1.4917415,0.6698709 Quadrupole=3.0326206,-0.1392213,-2.8933993,6.2546433,-6.1764683,8.3556566 PG=C01 [X(C20H23N3O2)] 0 -3.6580512693 -1.2596986582 -1.3398806255 0 -1.0844820585 -1.1351447148 -0.4128069989 0 -2.1238955085 0.9542455633 -0.0860167956 0 -2.0369708401 1.95849445 0.8301068509 0 -2.2607811573 2.7998953283 -1.2528248081 0 -4.6536887065 -0.7674422423 0.8171008897 0 -3.3813716171 -1.2317274554 0.0606962309 0 -2.0817282803 -0.4461718422 0.3274429365 0 -5.2297049649 0.5509762968 0.2676430549 0 -5.7091568452 -1.87794179 0.6386781954 0 -4.3451859251 -0.6148927751 2.3172590665 0 0.2524194916 -0.83800765 -0.2359084193 0 -2.2545338121 1.4776756788 -1.3217116775 0 1.1239921717 -1.4901382561 -1.1107115091 0 0.7550167644 0.0302788518 0.7321520003 0 -2.1288684599 3.0418879218 0.0822644057 0 3.0280901992 -0.4118884889 -0.0456167938 0 2.4922150419 -1.2798045914 -1.0120002096 0 2.1325471742 0.2316696255 0.8168759352 0 4.491124325 -0.1823974961 0.0541079119 0 5.4015248626 -1.2340647104 -0.1382867087 0 5.0025671898 1.0930431425 0.3431652826 0 6.7748556543 -1.0177330257 -0.0447436691 0 6.3757714434 1.3085957224 0.438888013 0 7.2689825693 0.254460835 0.2449506911 0 -3.1503159033 -2.2460026721 0.4100813771 0 -1.8558518107 -0.4464507169 1.3930768318 0 -4.5778583984 1.4039533811 0.4600609 0 -5.4130589753 0.4897854843 -0.8070322102 0 -6.1855735312 0.7568781474 0.7589578647 0 -5.9524073622 -2.0300859828 -0.4153850966 0 -6.6300797127 -1.6079801229 1.1635565902 0 -5.3551701346 -2.8296380301 1.0486370128 0 -3.8640484741 -1.5120875666 2.7212119683 0 -5.2767716664 -0.4608059246 2.869265299 0 -3.7000539361 0.2436781962 2.5200522984 0 -2.9655997645 -1.7716146664 -1.7759719998 0 -2.3379099491 0.8708224285 -2.2074648543 0 0.7147813706 -2.1513643087 -1.8660010301 0 0.105351376 0.5522432212 1.420665758 0 -2.0955238457 4.0332455097 0.5079385913 0 3.1514297018 -1.7797440606 -1.7124280543 0 2.5100602702 0.8956608633 1.5861900005 0 5.0321759658 -2.2329617904 -0.3428674185 0 4.3214907429 1.9266955062 0.4735492009 0 7.4595290955 -1.8466086665 -0.189950567 0 6.7483984513 2.3040552227 0.6558882191 0 8.3378559824 0.4227265492 0.3183144119 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF39/ #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 bitertanol_RR CONF39 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 90 90 2127.5776798524 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 -0.0537940616 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.738291 0.000000 2.971087 2.356422 0.000000 4.206366 3.467373 1.362114 0.000000 4.294211 4.192118 2.187830 2.257576 0.000000 2.426145 3.793035 3.190562 3.778639 4.768280 0.000000 1.427918 2.347176 2.526113 3.546396 4.385777 1.551290 0.000000 2.434458 1.420265 1.460786 2.457050 3.614728 2.637795 1.541857 0.000000 2.886654 4.526465 3.151786 3.534264 4.022930 1.540106 2.576276 3.302671 0.000000 2.916154 4.800519 4.626075 5.314117 6.111566 1.542419 2.483997 3.912170 2.503434 0.000000 3.776586 4.284403 3.629333 3.763217 5.361998 1.539130 2.530118 3.018456 2.518442 2.504664 0.000000 4.085139 1.380902 2.980187 3.768039 4.537029 5.018337 3.667073 2.432929 5.677722 6.114471 5.263689 0.000000 3.076266 3.003658 1.348328 2.215591 1.324028 3.920589 3.243714 2.539835 3.498066 5.199781 4.689539 3.581365 0.000000 4.793074 2.343171 4.192110 5.064734 5.466377 6.133543 4.662325 3.665351 6.814358 7.064183 6.513751 1.396493 4.501875 0.000000 5.043068 2.460264 3.132292 3.394526 4.550379 5.467876 4.376439 2.904809 6.025263 6.740592 5.379673 1.394154 3.920549 2.417428 0.000000 4.781688 4.333987 2.094420 1.319642 1.363240 4.628790 4.453428 3.496984 3.981732 6.110056 4.824864 4.563481 2.105635 5.704696 4.220064 0.000000 6.862827 4.191799 5.330189 5.660428 6.304369 7.738244 6.462557 5.123533 8.319641 8.885778 7.745295 2.814629 5.753693 2.433647 2.442806 6.207991 0.000000 6.159033 3.629424 5.211228 5.864594 6.268407 7.394056 5.970930 4.838389 8.038488 8.387193 7.633880 2.411263 5.498295 1.387811 2.788592 6.420970 1.405111 0.000000 6.356635 3.705345 4.410741 4.512979 5.493704 6.859389 5.754706 4.296409 7.389612 8.122471 6.702898 2.405711 5.037119 2.774419 1.394750 5.157193 1.400021 2.399730 0.000000 8.337436 5.675661 6.713425 6.913872 7.496024 9.195218 7.942124 6.583820 9.750793 10.356753 9.131773 4.298901 7.081852 3.795335 3.803088 7.363499 1.484278 2.517246 2.513196 0.000000 9.138950 6.492567 7.837307 8.152389 8.730748 10.111272 8.785151 7.539016 10.787687 11.156411 10.070325 5.165237 8.207878 4.394140 4.893492 8.662519 2.513514 3.038018 3.707685 1.404225 0.000000 9.130956 6.525985 7.140724 7.109234 7.629991 9.845268 8.704871 7.249598 10.246899 11.120032 9.705389 5.160251 7.455553 4.881591 4.395732 7.397529 2.512873 3.710626 3.033707 1.404235 2.409646 0.000000 10.515773 7.868827 9.114723 9.341926 9.883141 11.463727 10.159029 8.882808 12.110653 12.532262 11.375265 6.527712 9.454501 5.769897 6.159574 9.786366 3.795431 4.398327 4.884099 2.433719 1.393408 2.783317 0.000000 10.508937 7.896368 8.523229 8.446872 8.926136 11.229513 10.089505 8.638341 11.631440 12.499577 11.052919 6.523703 8.809680 6.149419 5.771740 8.686794 3.794968 4.887423 4.394041 2.433724 2.783417 1.393311 2.409351 0.000000 11.144704 8.493764 9.424723 9.478761 9.976922 11.980056 10.755127 9.377286 12.502225 13.158049 11.829588 7.117364 9.728723 6.530111 6.536006 9.803868 4.302746 5.172176 5.168229 2.818468 2.418673 2.418575 1.395192 1.395220 0.000000 2.071945 2.485723 3.397240 4.369640 5.386800 2.147542 1.097365 2.094779 3.488157 2.595263 2.779489 3.738765 4.203250 4.599332 4.531756 5.395610 6.460986 5.898645 5.849187 7.923181 8.628946 8.810403 10.011221 10.167711 10.716406 0.000000 3.373181 2.080992 2.054633 2.476591 4.207556 2.874487 2.172351 1.089310 3.693826 4.179264 2.660690 2.692901 3.351311 4.029604 2.735092 3.736479 5.091554 5.038309 4.086463 6.492047 7.458882 7.107058 8.768284 8.470554 9.223452 2.424934 0.000000 3.343782 4.405973 2.553893 2.626892 3.201793 2.201860 2.921966 3.109858 1.090641 3.476000 2.753010 5.370507 2.928820 6.584390 5.513671 2.970372 7.836035 7.704249 6.821371 9.215626 10.339499 9.586182 11.619101 10.954065 11.904421 3.919509 3.421087 0.000000 2.534694 4.640301 3.399144 4.029305 3.933471 2.189766 2.800770 3.641540 1.091920 2.789961 3.481647 5.846953 3.349194 6.837058 6.373805 4.253232 8.523249 8.103507 7.722686 9.964248 10.971513 10.496292 12.304428 11.882731 12.727774 3.753120 4.286110 1.771662 0.000000 3.854877 5.565422 4.153332 4.319705 4.860574 2.161852 3.507944 4.298265 1.094290 2.680246 2.774362 6.706801 4.505753 7.872388 6.978571 4.704895 9.322283 9.087815 8.334886 10.741086 11.791088 11.200910 13.106026 12.577529 13.473741 4.283900 4.538347 1.758634 1.766477 0.000000 2.590803 4.949507 4.865411 5.726314 6.136622 2.190881 2.733908 4.247674 2.765991 1.092414 3.471783 6.320850 5.176880 7.130950 7.109957 6.371187 9.132613 8.498854 8.485311 10.616107 11.385175 11.416690 12.772841 12.800804 13.433553 2.929118 4.749758 3.801107 2.606537 3.033252 0.000000 3.901468 5.784648 5.332179 5.824739 6.660258 2.175467 3.451372 4.768269 2.724849 1.093835 2.745540 7.065420 5.902816 8.081572 7.576916 6.561354 9.806782 9.383870 8.960364 11.266958 12.107606 11.970257 13.472219 13.348548 14.053343 3.617120 4.918850 3.711908 3.124897 2.440049 1.769313 0.000000 3.324145 4.821401 5.103562 5.829615 6.823754 2.190511 2.724927 4.112962 3.471923 1.095034 2.744916 6.087833 5.812525 6.959640 6.753789 6.768878 8.793291 8.260125 8.092665 10.244339 10.938973 11.098101 12.313245 12.454387 13.020246 2.368494 4.247758 4.344414 3.803345 3.692774 1.771817 1.769477 0.000000 4.074139 4.205966 4.122070 4.354243 6.079197 2.191727 2.718441 3.169065 3.484430 2.806282 1.095276 5.113145 5.279626 6.290045 5.260325 5.541984 7.507820 7.375155 6.528885 8.870763 9.700767 9.542467 11.003689 10.863663 11.541098 2.527720 2.632941 3.758407 4.342285 3.793168 3.803657 3.175912 2.599402 0.000000 4.579890 5.366752 4.547163 4.528520 6.059703 2.166480 3.474899 4.082815 2.791838 2.677826 1.093758 6.352664 5.518688 7.607202 6.418013 5.472251 8.801685 8.723081 7.719445 10.169288 11.120671 10.698618 12.411420 12.034088 12.837234 3.708952 3.725860 3.125712 3.799653 2.600399 3.702439 2.461076 2.988679 1.767173 0.000000 4.142582 4.164617 3.127423 2.926150 4.779158 2.198142 2.885622 2.811122 2.740002 3.475246 1.092916 4.938361 4.286190 6.281718 4.805183 4.030063 7.230515 7.289759 6.076199 8.564918 9.596313 9.010875 10.857857 10.343479 11.202498 3.309486 2.268796 2.521972 3.750260 3.089116 4.342798 3.722065 3.788106 1.774844 1.761899 0.000000 0.965258 2.408717 3.315830 4.644105 4.655014 3.253004 1.959003 2.638633 3.833662 3.656357 4.471667 3.687691 3.357060 4.152898 4.835338 5.227138 6.384928 5.532926 6.060290 7.840761 8.542818 8.728613 9.921792 10.082386 10.627125 2.244547 3.609774 4.205170 3.470278 4.815327 3.292267 4.700640 3.848100 4.593390 5.351445 4.801734 0.000000 2.652281 2.969138 2.133847 3.240438 2.153743 4.146654 3.264059 2.868076 3.819809 5.198225 5.168136 3.676539 1.076931 4.331486 4.349029 3.162291 5.925613 5.420742 5.435084 7.270467 8.283170 7.774169 9.554397 9.117186 9.934114 4.150440 3.864128 3.523818 3.400433 4.859749 4.969045 5.994245 5.779227 5.683240 6.015258 4.959654 2.750028 0.000000 4.493722 2.526227 4.568506 5.633123 5.809039 6.159119 4.619130 3.941997 6.869643 6.900374 6.742676 2.143802 4.720489 1.084037 3.392873 6.233133 3.419206 2.155969 3.858334 4.671661 5.078582 5.813063 6.428577 7.023578 7.293947 4.486478 4.487368 6.786964 6.756294 7.934934 6.824251 7.963697 6.767531 6.512824 7.821729 6.668168 3.701016 4.309192 0.000000 5.006690 2.761269 2.720522 2.629800 4.218776 4.975372 4.145999 2.641077 5.458231 6.350261 4.687576 2.167640 3.734450 3.408346 1.081001 3.602969 3.409096 3.869287 2.139358 4.652116 5.802644 5.043431 7.006749 6.391723 7.265576 4.410310 2.201015 4.855989 5.951419 6.328939 6.836369 7.078044 6.433725 4.659294 5.664976 3.973031 5.004952 4.385698 4.299195 0.000000 5.819896 5.346236 3.135894 2.100432 2.156096 5.448522 5.438140 4.483074 4.691165 6.929471 5.471728 5.458503 3.147037 6.594928 4.919308 1.079398 6.805664 7.182344 5.694208 7.833361 9.185200 7.684714 10.222596 8.898951 10.101602 6.367976 4.572591 3.616276 5.029045 5.246532 7.245141 7.267424 7.616877 6.227116 5.991052 4.580823 6.298387 4.175295 7.196027 4.218329 0.000000 6.839464 4.477440 6.160273 6.881745 7.104672 8.266991 6.791302 5.772818 8.921679 9.167733 8.590373 3.386922 6.323597 2.134581 3.872331 7.372286 2.159746 1.084021 3.388405 2.732572 2.799753 3.988117 4.060917 4.956045 4.992350 6.665916 6.041084 8.636986 8.906232 9.986082 9.199176 10.196995 9.004887 8.303357 9.683289 8.303671 6.117365 6.115833 2.469603 4.953083 8.139496 0.000000 7.159125 4.587036 4.926789 4.730409 5.869160 7.394370 6.446851 4.946664 7.858838 8.726178 7.057665 3.379732 5.612129 3.858303 2.135051 5.328015 2.154259 3.388740 1.084087 2.726555 3.983732 2.792250 4.950707 4.053460 4.985720 6.579752 4.571624 7.194798 8.286620 8.735996 9.174947 9.486253 8.719442 6.907589 8.007561 6.313691 6.957108 6.155912 4.942167 2.434740 5.676131 4.295349 0.000000 8.801212 6.214789 7.837960 8.301627 8.907575 9.864545 8.482518 7.365431 10.650316 10.791928 9.880756 4.980302 8.235478 4.051576 4.957017 8.904231 2.724156 2.794217 3.978349 2.157577 1.084466 3.396149 2.145365 3.867689 3.396484 8.217072 7.324620 10.306532 10.804246 11.661521 10.986696 11.775743 10.497108 9.436686 10.942245 9.517452 8.138246 8.211478 4.578918 5.927986 9.528553 2.370297 4.457646 0.000000 8.781499 6.275750 6.542307 6.368530 6.860696 9.377113 8.335477 6.830305 9.651960 10.729232 9.217929 4.970337 6.831448 4.940509 4.047593 6.557735 2.722387 3.979290 2.789706 2.157077 3.395765 1.084362 3.867465 2.145534 3.396518 8.558232 6.681086 8.914699 9.923006 10.575837 11.045330 11.528527 10.797741 9.158617 10.176751 8.447834 8.475820 7.256054 5.925573 4.534532 6.754022 4.459286 2.362685 4.298181 0.000000 11.192292 8.576478 9.984869 10.281189 10.826086 12.202819 10.861217 9.657355 12.921860 13.194768 12.130726 7.277487 10.329316 6.412012 7.023067 10.766098 4.660140 5.066680 5.806004 3.411831 2.147850 3.868130 1.084849 3.394891 2.154052 10.634301 9.552107 12.485486 13.097444 13.923627 13.415086 14.156483 12.911892 11.696588 13.171659 11.672605 10.545350 10.365549 6.956554 7.901424 11.240942 4.569697 5.930595 2.462660 4.952307 0.000000 11.179339 8.621150 9.004999 8.793889 9.222492 11.809643 10.745616 9.254338 12.111935 13.140779 11.590860 7.270874 9.254544 7.010758 6.410655 8.926327 4.659308 5.808700 5.062290 3.411726 3.868213 2.147620 3.394976 1.084841 2.154232 10.897155 9.063214 11.363654 12.382761 13.026589 13.462647 13.947954 13.153153 11.465275 12.535877 10.811587 10.811419 9.634000 7.912978 6.912583 9.012599 5.935025 4.562077 4.952520 2.462829 4.295249 0.000000 12.226281 9.578202 10.483045 10.500359 10.974995 13.055479 11.838238 10.455755 13.568262 14.237776 12.881459 8.201884 10.770391 7.598750 7.604257 10.792036 5.387267 6.232164 6.228236 3.902989 3.402276 3.402072 2.156317 2.156172 1.084521 11.794432 10.286995 12.953709 13.797049 14.533954 14.517790 15.128691 14.092913 12.585861 13.879700 12.238913 11.703388 10.979632 8.337172 8.306990 11.042066 5.989475 5.982840 4.291545 4.291528 2.485895 2.485906 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669666 0.0911851 0.0853709 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= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.83D-07 NBFU= 684 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04065404304 -1091.04065404317 -0.000000000133 -1091.04065404 2 1.086283688087e+03 -6.793559955704e+03 2.488715260735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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 4.5907 270.08 0.7499 0.000 90 91 0.69850 -1090.87194864 2 Singlet-A 4.6988 263.86 0.0186 0.000 88 91 -0.23320 89 91 0.11069 90 92 0.64028 3 Singlet-A 4.8477 255.76 0.0075 0.000 88 91 -0.13756 89 91 -0.32132 90 93 0.56528 90 94 -0.20019 4 Singlet-A 5.0754 244.28 0.0012 0.000 90 92 0.10754 90 93 0.24228 90 94 0.64367 5 Singlet-A 5.4628 226.96 0.0489 0.000 87 93 -0.19820 89 91 0.52037 90 92 -0.10103 90 93 0.28753 90 95 0.23132 6 Singlet-A 5.5590 223.03 0.0046 0.000 88 91 0.19304 89 91 -0.18530 90 95 0.58006 90 96 -0.22123 7 Singlet-A 5.6557 219.22 0.1075 0.000 87 92 0.22363 88 91 0.56032 90 92 0.19505 90 93 0.12120 90 94 -0.14702 90 95 -0.18807 8 Singlet-A 5.6998 217.52 0.0077 0.000 87 91 0.51010 90 97 -0.45939 9 Singlet-A 5.8055 213.56 0.0116 0.000 89 92 0.63231 89 94 -0.12618 90 96 -0.20012 90 97 -0.14844 10 Singlet-A 5.8075 213.49 0.0069 0.000 89 92 0.21983 90 95 0.18471 90 96 0.60104 90 98 -0.14253 PT34862.500S Thu Jul 8 13:45:03 2021 GINC-CIBELES01 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.040654 RMSD=7.624e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6580512693 -1.2596986582 -1.3398806255 0 -1.0844820585 -1.1351447148 -0.4128069989 0 -2.1238955085 0.9542455633 -0.0860167956 0 -2.0369708401 1.95849445 0.8301068509 0 -2.2607811573 2.7998953283 -1.2528248081 0 -4.6536887065 -0.7674422423 0.8171008897 0 -3.3813716171 -1.2317274554 0.0606962309 0 -2.0817282803 -0.4461718422 0.3274429365 0 -5.2297049649 0.5509762968 0.2676430549 0 -5.7091568452 -1.87794179 0.6386781954 0 -4.3451859251 -0.6148927751 2.3172590665 0 0.2524194916 -0.83800765 -0.2359084193 0 -2.2545338121 1.4776756788 -1.3217116775 0 1.1239921717 -1.4901382561 -1.1107115091 0 0.7550167644 0.0302788518 0.7321520003 0 -2.1288684599 3.0418879218 0.0822644057 0 3.0280901992 -0.4118884889 -0.0456167938 0 2.4922150419 -1.2798045914 -1.0120002096 0 2.1325471742 0.2316696255 0.8168759352 0 4.491124325 -0.1823974961 0.0541079119 0 5.4015248626 -1.2340647104 -0.1382867087 0 5.0025671898 1.0930431425 0.3431652826 0 6.7748556543 -1.0177330257 -0.0447436691 0 6.3757714434 1.3085957224 0.438888013 0 7.2689825693 0.254460835 0.2449506911 0 -3.1503159033 -2.2460026721 0.4100813771 0 -1.8558518107 -0.4464507169 1.3930768318 0 -4.5778583984 1.4039533811 0.4600609 0 -5.4130589753 0.4897854843 -0.8070322102 0 -6.1855735312 0.7568781474 0.7589578647 0 -5.9524073622 -2.0300859828 -0.4153850966 0 -6.6300797127 -1.6079801229 1.1635565902 0 -5.3551701346 -2.8296380301 1.0486370128 0 -3.8640484741 -1.5120875666 2.7212119683 0 -5.2767716664 -0.4608059246 2.869265299 0 -3.7000539361 0.2436781962 2.5200522984 0 -2.9655997645 -1.7716146664 -1.7759719998 0 -2.3379099491 0.8708224285 -2.2074648543 0 0.7147813706 -2.1513643087 -1.8660010301 0 0.105351376 0.5522432212 1.420665758 0 -2.0955238457 4.0332455097 0.5079385913 0 3.1514297018 -1.7797440606 -1.7124280543 0 2.5100602702 0.8956608633 1.5861900005 0 5.0321759658 -2.2329617904 -0.3428674185 0 4.3214907429 1.9266955062 0.4735492009 0 7.4595290955 -1.8466086665 -0.189950567 0 6.7483984513 2.3040552227 0.6558882191 0 8.3378559824 0.4227265492 0.3183144119 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF39/ #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 bitertanol_RR CONF39 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 90 90 2127.5776798524 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 -0.0537940616 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.738291 0.000000 2.971087 2.356422 0.000000 4.206366 3.467373 1.362114 0.000000 4.294211 4.192118 2.187830 2.257576 0.000000 2.426145 3.793035 3.190562 3.778639 4.768280 0.000000 1.427918 2.347176 2.526113 3.546396 4.385777 1.551290 0.000000 2.434458 1.420265 1.460786 2.457050 3.614728 2.637795 1.541857 0.000000 2.886654 4.526465 3.151786 3.534264 4.022930 1.540106 2.576276 3.302671 0.000000 2.916154 4.800519 4.626075 5.314117 6.111566 1.542419 2.483997 3.912170 2.503434 0.000000 3.776586 4.284403 3.629333 3.763217 5.361998 1.539130 2.530118 3.018456 2.518442 2.504664 0.000000 4.085139 1.380902 2.980187 3.768039 4.537029 5.018337 3.667073 2.432929 5.677722 6.114471 5.263689 0.000000 3.076266 3.003658 1.348328 2.215591 1.324028 3.920589 3.243714 2.539835 3.498066 5.199781 4.689539 3.581365 0.000000 4.793074 2.343171 4.192110 5.064734 5.466377 6.133543 4.662325 3.665351 6.814358 7.064183 6.513751 1.396493 4.501875 0.000000 5.043068 2.460264 3.132292 3.394526 4.550379 5.467876 4.376439 2.904809 6.025263 6.740592 5.379673 1.394154 3.920549 2.417428 0.000000 4.781688 4.333987 2.094420 1.319642 1.363240 4.628790 4.453428 3.496984 3.981732 6.110056 4.824864 4.563481 2.105635 5.704696 4.220064 0.000000 6.862827 4.191799 5.330189 5.660428 6.304369 7.738244 6.462557 5.123533 8.319641 8.885778 7.745295 2.814629 5.753693 2.433647 2.442806 6.207991 0.000000 6.159033 3.629424 5.211228 5.864594 6.268407 7.394056 5.970930 4.838389 8.038488 8.387193 7.633880 2.411263 5.498295 1.387811 2.788592 6.420970 1.405111 0.000000 6.356635 3.705345 4.410741 4.512979 5.493704 6.859389 5.754706 4.296409 7.389612 8.122471 6.702898 2.405711 5.037119 2.774419 1.394750 5.157193 1.400021 2.399730 0.000000 8.337436 5.675661 6.713425 6.913872 7.496024 9.195218 7.942124 6.583820 9.750793 10.356753 9.131773 4.298901 7.081852 3.795335 3.803088 7.363499 1.484278 2.517246 2.513196 0.000000 9.138950 6.492567 7.837307 8.152389 8.730748 10.111272 8.785151 7.539016 10.787687 11.156411 10.070325 5.165237 8.207878 4.394140 4.893492 8.662519 2.513514 3.038018 3.707685 1.404225 0.000000 9.130956 6.525985 7.140724 7.109234 7.629991 9.845268 8.704871 7.249598 10.246899 11.120032 9.705389 5.160251 7.455553 4.881591 4.395732 7.397529 2.512873 3.710626 3.033707 1.404235 2.409646 0.000000 10.515773 7.868827 9.114723 9.341926 9.883141 11.463727 10.159029 8.882808 12.110653 12.532262 11.375265 6.527712 9.454501 5.769897 6.159574 9.786366 3.795431 4.398327 4.884099 2.433719 1.393408 2.783317 0.000000 10.508937 7.896368 8.523229 8.446872 8.926136 11.229513 10.089505 8.638341 11.631440 12.499577 11.052919 6.523703 8.809680 6.149419 5.771740 8.686794 3.794968 4.887423 4.394041 2.433724 2.783417 1.393311 2.409351 0.000000 11.144704 8.493764 9.424723 9.478761 9.976922 11.980056 10.755127 9.377286 12.502225 13.158049 11.829588 7.117364 9.728723 6.530111 6.536006 9.803868 4.302746 5.172176 5.168229 2.818468 2.418673 2.418575 1.395192 1.395220 0.000000 2.071945 2.485723 3.397240 4.369640 5.386800 2.147542 1.097365 2.094779 3.488157 2.595263 2.779489 3.738765 4.203250 4.599332 4.531756 5.395610 6.460986 5.898645 5.849187 7.923181 8.628946 8.810403 10.011221 10.167711 10.716406 0.000000 3.373181 2.080992 2.054633 2.476591 4.207556 2.874487 2.172351 1.089310 3.693826 4.179264 2.660690 2.692901 3.351311 4.029604 2.735092 3.736479 5.091554 5.038309 4.086463 6.492047 7.458882 7.107058 8.768284 8.470554 9.223452 2.424934 0.000000 3.343782 4.405973 2.553893 2.626892 3.201793 2.201860 2.921966 3.109858 1.090641 3.476000 2.753010 5.370507 2.928820 6.584390 5.513671 2.970372 7.836035 7.704249 6.821371 9.215626 10.339499 9.586182 11.619101 10.954065 11.904421 3.919509 3.421087 0.000000 2.534694 4.640301 3.399144 4.029305 3.933471 2.189766 2.800770 3.641540 1.091920 2.789961 3.481647 5.846953 3.349194 6.837058 6.373805 4.253232 8.523249 8.103507 7.722686 9.964248 10.971513 10.496292 12.304428 11.882731 12.727774 3.753120 4.286110 1.771662 0.000000 3.854877 5.565422 4.153332 4.319705 4.860574 2.161852 3.507944 4.298265 1.094290 2.680246 2.774362 6.706801 4.505753 7.872388 6.978571 4.704895 9.322283 9.087815 8.334886 10.741086 11.791088 11.200910 13.106026 12.577529 13.473741 4.283900 4.538347 1.758634 1.766477 0.000000 2.590803 4.949507 4.865411 5.726314 6.136622 2.190881 2.733908 4.247674 2.765991 1.092414 3.471783 6.320850 5.176880 7.130950 7.109957 6.371187 9.132613 8.498854 8.485311 10.616107 11.385175 11.416690 12.772841 12.800804 13.433553 2.929118 4.749758 3.801107 2.606537 3.033252 0.000000 3.901468 5.784648 5.332179 5.824739 6.660258 2.175467 3.451372 4.768269 2.724849 1.093835 2.745540 7.065420 5.902816 8.081572 7.576916 6.561354 9.806782 9.383870 8.960364 11.266958 12.107606 11.970257 13.472219 13.348548 14.053343 3.617120 4.918850 3.711908 3.124897 2.440049 1.769313 0.000000 3.324145 4.821401 5.103562 5.829615 6.823754 2.190511 2.724927 4.112962 3.471923 1.095034 2.744916 6.087833 5.812525 6.959640 6.753789 6.768878 8.793291 8.260125 8.092665 10.244339 10.938973 11.098101 12.313245 12.454387 13.020246 2.368494 4.247758 4.344414 3.803345 3.692774 1.771817 1.769477 0.000000 4.074139 4.205966 4.122070 4.354243 6.079197 2.191727 2.718441 3.169065 3.484430 2.806282 1.095276 5.113145 5.279626 6.290045 5.260325 5.541984 7.507820 7.375155 6.528885 8.870763 9.700767 9.542467 11.003689 10.863663 11.541098 2.527720 2.632941 3.758407 4.342285 3.793168 3.803657 3.175912 2.599402 0.000000 4.579890 5.366752 4.547163 4.528520 6.059703 2.166480 3.474899 4.082815 2.791838 2.677826 1.093758 6.352664 5.518688 7.607202 6.418013 5.472251 8.801685 8.723081 7.719445 10.169288 11.120671 10.698618 12.411420 12.034088 12.837234 3.708952 3.725860 3.125712 3.799653 2.600399 3.702439 2.461076 2.988679 1.767173 0.000000 4.142582 4.164617 3.127423 2.926150 4.779158 2.198142 2.885622 2.811122 2.740002 3.475246 1.092916 4.938361 4.286190 6.281718 4.805183 4.030063 7.230515 7.289759 6.076199 8.564918 9.596313 9.010875 10.857857 10.343479 11.202498 3.309486 2.268796 2.521972 3.750260 3.089116 4.342798 3.722065 3.788106 1.774844 1.761899 0.000000 0.965258 2.408717 3.315830 4.644105 4.655014 3.253004 1.959003 2.638633 3.833662 3.656357 4.471667 3.687691 3.357060 4.152898 4.835338 5.227138 6.384928 5.532926 6.060290 7.840761 8.542818 8.728613 9.921792 10.082386 10.627125 2.244547 3.609774 4.205170 3.470278 4.815327 3.292267 4.700640 3.848100 4.593390 5.351445 4.801734 0.000000 2.652281 2.969138 2.133847 3.240438 2.153743 4.146654 3.264059 2.868076 3.819809 5.198225 5.168136 3.676539 1.076931 4.331486 4.349029 3.162291 5.925613 5.420742 5.435084 7.270467 8.283170 7.774169 9.554397 9.117186 9.934114 4.150440 3.864128 3.523818 3.400433 4.859749 4.969045 5.994245 5.779227 5.683240 6.015258 4.959654 2.750028 0.000000 4.493722 2.526227 4.568506 5.633123 5.809039 6.159119 4.619130 3.941997 6.869643 6.900374 6.742676 2.143802 4.720489 1.084037 3.392873 6.233133 3.419206 2.155969 3.858334 4.671661 5.078582 5.813063 6.428577 7.023578 7.293947 4.486478 4.487368 6.786964 6.756294 7.934934 6.824251 7.963697 6.767531 6.512824 7.821729 6.668168 3.701016 4.309192 0.000000 5.006690 2.761269 2.720522 2.629800 4.218776 4.975372 4.145999 2.641077 5.458231 6.350261 4.687576 2.167640 3.734450 3.408346 1.081001 3.602969 3.409096 3.869287 2.139358 4.652116 5.802644 5.043431 7.006749 6.391723 7.265576 4.410310 2.201015 4.855989 5.951419 6.328939 6.836369 7.078044 6.433725 4.659294 5.664976 3.973031 5.004952 4.385698 4.299195 0.000000 5.819896 5.346236 3.135894 2.100432 2.156096 5.448522 5.438140 4.483074 4.691165 6.929471 5.471728 5.458503 3.147037 6.594928 4.919308 1.079398 6.805664 7.182344 5.694208 7.833361 9.185200 7.684714 10.222596 8.898951 10.101602 6.367976 4.572591 3.616276 5.029045 5.246532 7.245141 7.267424 7.616877 6.227116 5.991052 4.580823 6.298387 4.175295 7.196027 4.218329 0.000000 6.839464 4.477440 6.160273 6.881745 7.104672 8.266991 6.791302 5.772818 8.921679 9.167733 8.590373 3.386922 6.323597 2.134581 3.872331 7.372286 2.159746 1.084021 3.388405 2.732572 2.799753 3.988117 4.060917 4.956045 4.992350 6.665916 6.041084 8.636986 8.906232 9.986082 9.199176 10.196995 9.004887 8.303357 9.683289 8.303671 6.117365 6.115833 2.469603 4.953083 8.139496 0.000000 7.159125 4.587036 4.926789 4.730409 5.869160 7.394370 6.446851 4.946664 7.858838 8.726178 7.057665 3.379732 5.612129 3.858303 2.135051 5.328015 2.154259 3.388740 1.084087 2.726555 3.983732 2.792250 4.950707 4.053460 4.985720 6.579752 4.571624 7.194798 8.286620 8.735996 9.174947 9.486253 8.719442 6.907589 8.007561 6.313691 6.957108 6.155912 4.942167 2.434740 5.676131 4.295349 0.000000 8.801212 6.214789 7.837960 8.301627 8.907575 9.864545 8.482518 7.365431 10.650316 10.791928 9.880756 4.980302 8.235478 4.051576 4.957017 8.904231 2.724156 2.794217 3.978349 2.157577 1.084466 3.396149 2.145365 3.867689 3.396484 8.217072 7.324620 10.306532 10.804246 11.661521 10.986696 11.775743 10.497108 9.436686 10.942245 9.517452 8.138246 8.211478 4.578918 5.927986 9.528553 2.370297 4.457646 0.000000 8.781499 6.275750 6.542307 6.368530 6.860696 9.377113 8.335477 6.830305 9.651960 10.729232 9.217929 4.970337 6.831448 4.940509 4.047593 6.557735 2.722387 3.979290 2.789706 2.157077 3.395765 1.084362 3.867465 2.145534 3.396518 8.558232 6.681086 8.914699 9.923006 10.575837 11.045330 11.528527 10.797741 9.158617 10.176751 8.447834 8.475820 7.256054 5.925573 4.534532 6.754022 4.459286 2.362685 4.298181 0.000000 11.192292 8.576478 9.984869 10.281189 10.826086 12.202819 10.861217 9.657355 12.921860 13.194768 12.130726 7.277487 10.329316 6.412012 7.023067 10.766098 4.660140 5.066680 5.806004 3.411831 2.147850 3.868130 1.084849 3.394891 2.154052 10.634301 9.552107 12.485486 13.097444 13.923627 13.415086 14.156483 12.911892 11.696588 13.171659 11.672605 10.545350 10.365549 6.956554 7.901424 11.240942 4.569697 5.930595 2.462660 4.952307 0.000000 11.179339 8.621150 9.004999 8.793889 9.222492 11.809643 10.745616 9.254338 12.111935 13.140779 11.590860 7.270874 9.254544 7.010758 6.410655 8.926327 4.659308 5.808700 5.062290 3.411726 3.868213 2.147620 3.394976 1.084841 2.154232 10.897155 9.063214 11.363654 12.382761 13.026589 13.462647 13.947954 13.153153 11.465275 12.535877 10.811587 10.811419 9.634000 7.912978 6.912583 9.012599 5.935025 4.562077 4.952520 2.462829 4.295249 0.000000 12.226281 9.578202 10.483045 10.500359 10.974995 13.055479 11.838238 10.455755 13.568262 14.237776 12.881459 8.201884 10.770391 7.598750 7.604257 10.792036 5.387267 6.232164 6.228236 3.902989 3.402276 3.402072 2.156317 2.156172 1.084521 11.794432 10.286995 12.953709 13.797049 14.533954 14.517790 15.128691 14.092913 12.585861 13.879700 12.238913 11.703388 10.979632 8.337172 8.306990 11.042066 5.989475 5.982840 4.291545 4.291528 2.485895 2.485906 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669666 0.0911851 0.0853709 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= 1.30D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.09D-07 NBFU= 1177 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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04722621897 -1091.11364932680 -0.066423107831 -1091.11369069541 -0.000041368618 -1091.11392101464 -0.000230319224 -1091.11394708986 -0.000026075222 -1091.11395221282 -0.000005122962 -1091.11395243370 -0.000000220878 -1091.11395247512 -0.000000041417 -1091.11395247689 -0.000000001775 -1091.11395247690 -0.000000000004 -1091.11395247690 -0.000000000001 -1091.11395248 11 1.085939941244e+03 -6.793616307296e+03 2.489042060736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 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. PT25646.500S Thu Jul 8 14:11:50 2021 GINC-CIBELES01 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1139525 RMSD=7.800e-09 Dipole=0.2741894,-1.4912595,0.6286207 Quadrupole=2.8041147,-0.153388,-2.6507267,6.2278521,-5.8714286,8.1514005 PG=C01 [X(C20H23N3O2)] 0 -3.6580512693 -1.2596986582 -1.3398806255 0 -1.0844820585 -1.1351447148 -0.4128069989 0 -2.1238955085 0.9542455633 -0.0860167956 0 -2.0369708401 1.95849445 0.8301068509 0 -2.2607811573 2.7998953283 -1.2528248081 0 -4.6536887065 -0.7674422423 0.8171008897 0 -3.3813716171 -1.2317274554 0.0606962309 0 -2.0817282803 -0.4461718422 0.3274429365 0 -5.2297049649 0.5509762968 0.2676430549 0 -5.7091568452 -1.87794179 0.6386781954 0 -4.3451859251 -0.6148927751 2.3172590665 0 0.2524194916 -0.83800765 -0.2359084193 0 -2.2545338121 1.4776756788 -1.3217116775 0 1.1239921717 -1.4901382561 -1.1107115091 0 0.7550167644 0.0302788518 0.7321520003 0 -2.1288684599 3.0418879218 0.0822644057 0 3.0280901992 -0.4118884889 -0.0456167938 0 2.4922150419 -1.2798045914 -1.0120002096 0 2.1325471742 0.2316696255 0.8168759352 0 4.491124325 -0.1823974961 0.0541079119 0 5.4015248626 -1.2340647104 -0.1382867087 0 5.0025671898 1.0930431425 0.3431652826 0 6.7748556543 -1.0177330257 -0.0447436691 0 6.3757714434 1.3085957224 0.438888013 0 7.2689825693 0.254460835 0.2449506911 0 -3.1503159033 -2.2460026721 0.4100813771 0 -1.8558518107 -0.4464507169 1.3930768318 0 -4.5778583984 1.4039533811 0.4600609 0 -5.4130589753 0.4897854843 -0.8070322102 0 -6.1855735312 0.7568781474 0.7589578647 0 -5.9524073622 -2.0300859828 -0.4153850966 0 -6.6300797127 -1.6079801229 1.1635565902 0 -5.3551701346 -2.8296380301 1.0486370128 0 -3.8640484741 -1.5120875666 2.7212119683 0 -5.2767716664 -0.4608059246 2.869265299 0 -3.7000539361 0.2436781962 2.5200522984 0 -2.9655997645 -1.7716146664 -1.7759719998 0 -2.3379099491 0.8708224285 -2.2074648543 0 0.7147813706 -2.1513643087 -1.8660010301 0 0.105351376 0.5522432212 1.420665758 0 -2.0955238457 4.0332455097 0.5079385913 0 3.1514297018 -1.7797440606 -1.7124280543 0 2.5100602702 0.8956608633 1.5861900005 0 5.0321759658 -2.2329617904 -0.3428674185 0 4.3214907429 1.9266955062 0.4735492009 0 7.4595290955 -1.8466086665 -0.189950567 0 6.7483984513 2.3040552227 0.6558882191 0 8.3378559824 0.4227265492 0.3183144119