Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization bitertanol_RR CONF61 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-2508777/Gau-23804.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508777/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF61/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 CONF61 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 1.4019 0.9674 1.3987 1.3583 1.3381 1.4479 1.3379 1.3077 1.3091 1.3481 1.5503 1.5303 1.5329 1.5299 1.5392 1.0968 1.0926 1.0921 1.0902 1.0912 1.0916 1.0928 1.0904 1.0931 1.0916 1.0922 1.3891 1.3928 1.079 1.3888 1.0807 1.381 1.0828 1.0786 1.3913 1.397 1.4759 1.0828 1.0829 1.3961 1.396 1.3869 1.0833 1.3871 1.0833 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 48 109.2159 121.2652 120.908 109.5848 129.4885 102.8938 102.9115 114.0417 106.5554 110.0785 108.0669 109.487 108.4179 113.0713 111.3775 105.9918 116.0019 105.6268 103.6053 109.9465 105.8387 111.7657 113.338 106.755 109.2869 109.4255 113.5051 112.4391 106.1834 106.6673 108.217 110.4988 111.6564 111.9323 107.3941 107.4553 107.6893 112.0044 110.2661 112.8451 107.1474 107.7976 106.4656 125.344 115.1995 119.445 110.0216 123.3948 126.5796 119.6103 122.4836 117.8845 120.2419 119.496 120.262 114.5883 121.9514 123.4603 117.6303 121.3021 121.0672 121.7816 118.2482 119.9542 121.2866 118.705 119.9922 120.7057 120.8847 118.4096 120.8051 119.8341 119.3475 120.7838 119.8487 119.3527 120.2506 119.637 120.1107 120.2677 119.6314 120.0985 119.4831 120.2504 120.2665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80.929 -51.7939 -163.8161 70.2038 -167.0426 -48.1634 10.7772 -170.4734 178.5415 -0.0265 64.6787 -53.5375 -173.9069 -117.0695 124.7142 4.3449 0.067 179.3769 -178.3409 0.969 -0.022 179.9891 -0.0744 -179.3569 0.061 -179.9503 -56.7781 73.657 -172.251 62.358 -167.207 -53.1149 179.7191 -49.8459 64.2462 172.2944 -69.3037 53.9562 54.0186 172.4206 -64.3196 -63.8833 54.5186 177.7785 177.6581 58.1966 -62.6219 -59.3831 -178.8446 60.3369 59.2023 -60.2592 178.9223 -49.6624 -168.8845 72.2066 -175.7816 64.9963 -53.9125 66.536 -52.6861 -171.595 -55.013 65.5582 -175.5199 173.7512 -65.6776 53.2443 58.5111 179.0823 -61.9958 179.0019 0.7286 0.3014 -177.972 -178.5585 1.5614 0.2701 -179.6101 -0.4529 -178.9931 177.8993 -0.6409 -0.7122 -179.2464 179.167 0.6328 0.0268 178.5426 -179.7567 -1.2409 0.5571 179.0726 -179.6589 -1.1433 138.8268 -41.2301 -40.9493 138.9938 179.9647 -1.3708 0.0202 178.6847 -179.9288 -1.3392 0.0157 178.6052 -0.046 179.4776 -178.7169 0.8066 -0.026 179.408 -178.6224 0.8116 0.0354 -179.9304 -179.4859 0.5484 0.0003 179.966 -179.4311 0.5346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2138.6635563887 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= 1.01D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.23D-07 NBFU= 685 Berny optimization. local minimum Step number 15 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00363 0.00397 0.00426 0.00552 0.00743 0.00868 0.01059 0.01540 0.01763 0.01818 0.01846 0.02139 0.02161 0.02167 0.02201 0.02204 0.02211 0.02221 0.02233 0.02243 0.02245 0.02248 0.02252 0.02254 0.02276 0.02284 0.02354 0.02468 0.02630 0.02686 0.03095 0.04298 0.04611 0.04977 0.05229 0.05321 0.05373 0.05459 0.05588 0.05639 0.05677 0.05795 0.06471 0.06755 0.07258 0.07984 0.09045 0.14812 0.15315 0.15366 0.15731 0.15952 0.15987 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16014 0.16028 0.16057 0.16073 0.16151 0.16163 0.16617 0.18160 0.19479 0.21932 0.22004 0.22009 0.22779 0.23250 0.23482 0.23957 0.24288 0.24698 0.24908 0.25091 0.25715 0.26545 0.27591 0.29064 0.29485 0.29707 0.32141 0.34046 0.34222 0.34473 0.34509 0.34570 0.34598 0.34631 0.34670 0.34734 0.34800 0.34936 0.35369 0.35590 0.35604 0.35633 0.35655 0.35667 0.35692 0.35707 0.35785 0.35885 0.36110 0.36183 0.39470 0.39912 0.41981 0.42834 0.42875 0.43106 0.43956 0.45906 0.46619 0.46737 0.47072 0.47140 0.47536 0.47664 0.48226 0.48688 0.49808 0.51270 0.51952 0.54283 0.56018 0.57355 0.60498 0.64111 -2.88126429e-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 2.69516 1.83675 2.68070 2.61057 2.57505 2.75890 2.54665 2.49366 2.50010 2.57466 2.94930 2.90806 2.91351 2.90879 2.91376 2.06793 2.05723 2.06768 2.06262 2.06494 2.06731 2.06938 2.06429 2.06972 2.06705 2.06682 2.63500 2.63769 2.03797 2.63421 2.04348 2.62370 2.04813 2.03955 2.64655 2.65484 2.80502 2.04874 2.04863 2.65347 2.65358 2.63311 2.04928 2.63304 2.04925 2.63651 2.05003 2.63655 2.05004 2.04946 1.89386 2.09297 2.11565 1.90917 2.25831 1.79631 1.80169 1.97157 1.85889 1.92404 1.89471 1.91642 1.89580 1.96232 1.94129 1.84372 2.02547 1.86212 1.81084 1.91730 1.85609 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0.90176 0.96582 3.07742 -1.13442 3.10507 -0.01861 0.00016 -3.12352 -3.10189 0.04698 0.00631 -3.12800 -0.00358 -3.12075 3.12056 0.00340 -0.00957 -3.12277 3.12459 0.01139 0.00050 3.11736 -3.14007 -0.02321 0.00610 3.11905 -3.13652 -0.02357 2.46356 -0.67577 -0.67697 2.46688 -3.13824 -0.01843 0.00116 3.12097 3.13643 -0.02680 -0.00297 3.11698 0.00112 3.13364 -3.11873 0.01379 0.00250 3.13424 -3.11749 0.01425 -0.00163 3.14065 -3.13411 0.00818 -0.00016 3.14074 -3.13186 0.00905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001439 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.4262 0.972 1.4186 1.3815 1.3627 1.4599 1.3476 1.3196 1.323 1.3625 1.5607 1.5389 1.5418 1.5393 1.5419 1.0943 1.0886 1.0942 1.0915 1.0927 1.094 1.0951 1.0924 1.0952 1.0938 1.0937 1.3944 1.3958 1.0784 1.394 1.0814 1.3884 1.0838 1.0793 1.4005 1.4049 1.4844 1.0841 1.0841 1.4042 1.4042 1.3934 1.0844 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 48 108.5102 119.9181 121.218 109.3875 129.3919 102.9207 103.2291 112.9624 106.5068 110.2395 108.5591 109.803 108.6215 112.4324 111.2279 105.6375 116.0511 106.6915 103.7534 109.853 106.3461 111.2906 113.6473 106.2986 109.4818 109.3697 112.6231 111.4059 107.2393 107.5988 108.3977 110.1509 111.1653 111.2742 107.9258 108.0877 108.114 111.4852 109.785 112.2803 107.6477 108.3052 107.1358 124.6807 115.378 119.9111 110.0717 122.8537 127.0742 119.4492 121.5512 118.9919 120.0186 118.9263 121.0538 114.3903 121.9562 123.6534 117.6465 121.1336 121.2198 121.7117 118.5121 119.7615 121.2609 118.9144 119.8048 120.8876 120.9208 118.1915 120.8972 119.6472 119.4441 120.8991 119.6317 119.4577 120.3005 119.6215 120.076 120.2984 119.6298 120.0694 119.413 120.3007 120.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.2624 -44.81 -156.7466 67.4922 -169.1194 -49.9555 22.172 -159.8372 179.236 -0.2321 67.0206 -51.9757 -172.4634 -113.6286 127.3752 6.8875 0.2605 -179.9438 -179.151 0.6447 0.1343 -179.879 -0.1658 -179.9508 0.0156 -179.9709 -56.8169 72.8129 -172.1724 62.2672 -168.1029 -53.0883 179.9271 -50.443 64.5716 172.9502 -67.9168 54.1305 55.061 174.194 -63.7587 -63.5524 55.5806 177.6279 -179.9519 60.4675 -60.0987 -58.0334 -177.614 61.8199 61.3232 -58.2573 -178.8235 -49.6413 -168.8396 72.0971 -174.72 66.0817 -52.9816 66.7051 -52.4933 -171.5565 -57.7868 63.196 -178.1267 172.0066 -67.0106 51.6667 55.3409 176.3237 -64.999 177.9141 -1.0611 0.0083 -178.9669 -177.7313 2.6889 0.3626 -179.2172 -0.2044 -178.8072 178.7971 0.1944 -0.5491 -178.9214 179.0216 0.6492 0.0279 178.6135 -179.9109 -1.3252 0.3504 178.7084 -179.7109 -1.3529 141.1441 -38.7301 -38.7924 141.3334 -179.8083 -1.0536 0.0693 178.8239 179.7048 -1.5351 -0.1727 178.5874 0.0636 179.5442 -178.6935 0.787 0.1441 179.5792 -178.6182 0.817 -0.0949 179.9451 -179.5731 0.4669 -0.0079 179.9521 -179.4406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0538932120 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 2.723022 0.000000 2.986592 2.331185 0.000000 2.842480 2.929152 1.338080 0.000000 4.846998 4.354388 2.168628 2.234824 0.000000 2.464222 3.773988 3.159235 3.674223 4.722037 0.000000 1.401932 2.345343 2.496234 2.986911 4.515595 1.550330 0.000000 2.430568 1.398695 1.447877 2.424276 3.582728 2.620100 1.539195 0.000000 3.009515 4.534666 3.140936 3.302616 4.053115 1.530311 2.584277 3.300489 0.000000 2.915134 4.785932 4.580657 4.900416 6.170757 1.532929 2.471387 3.888855 2.479265 0.000000 3.784887 4.233812 3.619806 4.529267 5.009082 1.529916 2.524426 2.996541 2.498908 2.484443 0.000000 4.060586 1.358332 2.979534 3.651096 4.606886 4.968801 3.641574 2.402812 5.665905 6.065219 5.173583 0.000000 4.265479 3.425716 1.337887 2.186448 1.309094 3.916811 3.631029 2.519916 3.635778 5.431955 3.997646 3.701213 0.000000 5.048156 2.440820 3.216249 4.157616 4.413171 5.408247 4.351858 2.896751 6.022222 6.666916 5.263313 1.389078 3.430857 0.000000 4.748514 2.322905 4.148239 4.514297 5.651126 6.094744 4.640646 3.627271 6.802411 7.036754 6.438397 1.392778 4.920636 2.402393 0.000000 4.083302 4.048348 2.069161 1.307691 1.348085 4.534503 4.139331 3.459506 3.815588 5.831123 5.218567 4.513632 2.078394 4.720317 5.377416 0.000000 6.838378 4.162376 5.349999 5.956715 6.268368 7.674747 6.429216 5.092723 8.303334 8.817919 7.628713 2.807993 5.569393 2.428914 2.421262 6.435492 0.000000 6.353913 3.680495 4.479421 5.307396 5.327314 6.793171 5.724800 4.280258 7.379960 8.042342 6.577413 2.400934 4.507346 1.388752 2.759943 5.711729 1.391299 0.000000 6.116897 3.602295 5.185991 5.592055 6.388526 7.342967 5.941401 4.799261 8.022206 8.343042 7.538942 2.405059 5.718647 2.771211 1.380962 6.266735 1.397024 2.385416 0.000000 8.306534 5.637781 6.732506 7.311038 7.424201 9.121924 7.900264 6.546586 9.728164 10.276825 9.002466 4.283916 6.815382 3.782979 3.774284 7.668324 1.475923 2.499561 2.501616 0.000000 9.072487 6.442382 7.836246 8.384604 8.702737 10.022392 8.726034 7.487956 10.748775 11.059789 9.926820 5.138628 8.050254 4.851444 4.373468 8.853606 2.496379 3.671551 3.028150 1.396129 0.000000 9.122915 6.486617 7.172316 7.747177 7.473528 9.773907 8.666653 7.214471 10.229436 11.040828 9.575810 5.142363 7.004403 4.387012 4.846010 7.879091 2.498474 3.034069 3.676825 1.395992 2.398439 0.000000 10.447734 7.813066 9.114072 9.651320 9.827584 11.368812 10.094880 8.827731 12.068270 12.427861 11.223849 6.495737 9.234524 6.115500 5.740400 10.034549 3.772580 4.846772 4.377705 2.419874 1.386875 2.770791 0.000000 10.491609 7.849659 8.550035 9.103013 8.757740 11.150575 10.043742 8.597117 11.608273 12.411197 10.914925 6.498758 8.338672 5.754179 6.108039 9.186141 3.773947 4.383814 4.848973 2.419655 2.770364 1.387056 2.398404 0.000000 11.098514 8.438511 9.435640 9.977511 9.857681 11.888787 10.696222 9.325656 12.466189 13.056651 11.679745 7.085210 9.367573 6.501511 6.490375 10.188710 4.277220 5.140635 5.138197 2.801299 2.406463 2.406787 1.388371 1.388326 0.000000 2.003926 2.489251 3.370246 3.969421 5.470557 2.126656 1.096832 2.089598 3.477286 2.573293 2.735550 3.705817 4.467887 4.468262 4.592189 5.156430 6.409601 5.783096 5.872343 7.860069 8.550792 8.746367 9.925562 10.094720 10.632286 0.000000 3.356419 2.069649 2.049921 3.287030 3.873583 2.817868 2.161898 1.092589 3.636290 4.125472 2.592475 2.664618 2.614864 2.693097 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4.145538 5.804486 3.972755 3.812411 1.078449 3.248731 5.041583 3.162712 5.345129 4.182479 5.682854 6.506382 7.799360 6.579863 8.931222 7.888681 8.977104 4.759587 2.516829 4.841390 3.235788 4.752656 6.278005 6.238071 6.315705 4.449782 4.718592 3.013732 4.621827 0.000000 5.088675 2.754698 3.041969 4.264927 4.191332 4.887103 4.106729 2.679785 5.490832 6.220019 4.480189 2.166016 3.010070 1.081363 3.405597 4.754263 3.407701 2.138619 3.866694 4.650905 5.793604 5.050715 6.998515 6.396705 7.263331 4.247778 2.080067 6.324118 4.944835 6.051489 6.937161 6.233894 6.762848 4.336354 5.453764 3.809024 5.073430 2.532034 0.000000 4.493960 2.530421 4.357213 4.459076 5.866053 6.206248 4.675530 3.902221 6.837610 7.025576 6.784111 2.141586 5.266581 3.390224 1.083826 5.381081 3.420212 3.859428 2.157498 4.673563 5.083275 5.813146 6.433617 7.024881 7.297422 4.640806 4.518414 7.914394 6.686849 6.726185 8.075864 6.954556 6.948334 6.592300 7.867197 6.663674 4.459243 5.702329 4.295408 0.000000 4.687087 4.979241 3.139313 2.100895 2.156597 5.401976 5.020146 4.486626 4.491853 6.564515 6.239973 5.391451 3.146821 5.799106 5.928920 1.079285 7.116822 6.650522 6.767788 8.270666 9.378497 8.497654 10.520063 9.743834 10.691719 6.044149 5.185601 5.277909 3.836438 4.105593 7.098646 7.355546 6.386855 6.986531 6.895250 5.797503 3.748184 4.175756 5.783962 5.962198 0.000000 7.237113 4.586463 5.097583 6.088562 5.665247 7.315737 6.427116 4.962143 7.851039 8.628412 6.875077 3.382214 4.816670 2.135717 3.859646 6.329573 2.155026 1.084145 3.389275 2.726211 3.977714 2.798218 4.944534 4.056009 4.982892 6.484891 4.505251 8.692024 7.207718 8.346956 9.366915 8.577985 9.129853 6.649517 7.805665 6.148173 7.139756 4.303516 2.435607 4.943271 7.212224 0.000000 6.863358 4.481811 6.000093 6.251297 7.013431 8.284406 6.833971 5.741501 8.873910 9.256813 8.582640 3.386897 6.490166 3.869563 2.135039 6.834397 2.159389 3.388813 1.084089 2.733059 2.805299 3.985885 4.066150 4.955396 4.994800 6.778040 6.054904 9.937758 8.523969 8.877983 10.269426 9.145534 9.300159 8.323939 9.673694 8.251101 6.747639 6.696430 4.950660 2.471751 7.376808 4.295812 0.000000 8.810643 6.208562 7.798092 8.303329 8.768848 9.905268 8.534764 7.386318 10.652363 10.873855 9.909879 4.977778 8.106864 4.947856 4.053562 8.839771 2.722893 3.972802 2.797121 2.157336 1.084433 3.396021 2.145476 3.867653 3.396509 8.304486 7.407764 11.663306 10.270862 10.817483 11.851417 10.611326 11.069194 9.476666 10.969119 9.527504 8.814567 8.039584 5.913166 4.584987 9.474761 4.448997 2.379515 0.000000 8.879443 6.284923 6.561954 7.241371 6.543530 9.259859 8.304083 6.784507 9.562560 10.632807 8.978076 4.974680 6.118175 4.054428 4.940218 7.185931 2.723434 2.796495 3.977552 2.157204 3.395861 1.084415 3.867557 2.145575 3.396552 8.495628 6.540033 10.441285 8.802499 9.922351 11.392326 10.686432 11.017540 8.880187 9.907795 8.182705 8.595274 5.778437 4.551007 5.923709 7.834701 2.377677 4.454783 4.298101 0.000000 11.214209 8.572584 9.950701 10.456710 10.621901 12.221665 10.903259 9.669684 12.906547 13.255560 12.122676 7.276210 10.063232 7.015489 6.414426 10.820085 4.659440 5.801157 5.069431 3.411649 2.147701 3.868148 1.084831 3.394960 2.154157 10.704338 9.607806 13.900708 12.431567 13.104405 14.205591 13.001262 13.486954 11.695039 13.156318 11.643046 11.160627 9.904980 7.889344 6.962735 11.393957 5.922310 4.576637 2.462691 4.952380 0.000000 11.270602 8.628343 9.017797 9.641933 8.881208 11.702602 10.722726 9.217610 12.023557 13.055817 11.368123 7.274289 8.545918 6.413727 7.011623 9.525871 4.659957 5.064815 5.808516 3.411751 3.868198 2.147762 3.394911 1.084836 2.154113 10.850169 8.952158 12.892376 11.250295 12.378760 13.821559 13.058030 13.443878 11.209510 12.279226 10.565621 10.992740 8.176975 6.922189 7.913524 10.083124 4.567485 5.933311 4.952479 2.463012 4.295240 0.000000 12.284758 9.579888 10.471226 11.034907 10.686074 13.009263 11.847673 10.443589 13.513448 14.223776 12.762591 8.202964 10.260412 7.601337 7.600724 11.126057 5.387204 6.226296 6.233761 3.902859 3.402211 3.402081 2.156285 2.156154 1.084526 11.805317 10.260434 14.451139 12.866278 13.796771 15.086865 14.087772 14.544197 12.453075 13.738748 12.098383 12.107511 9.977026 8.304489 8.341075 11.671066 5.979555 5.992337 4.291604 4.291560 2.486038 2.485724 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5644313 0.0905688 0.0862347 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= 704 704 704 704 704 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 2121.8835630031 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 -0.0536592464 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 2117.3671762506 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 -0.0527480157 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 2126.0448521355 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 -0.0537521592 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 2124.0235793463 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 -0.0536403591 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 2123.6090857884 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 -0.0535081161 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 2126.1632159589 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 -0.0535690196 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 2125.7625673716 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 -0.0535136359 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 2127.2620705730 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 -0.0535941670 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 2127.7168398785 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 -0.0536128259 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 2127.2410085869 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 -0.0536001228 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 2127.5413829532 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 -0.0536276982 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 2127.7246080189 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 -0.0536365583 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 2127.8026199607 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 -0.0536415842 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 2127.7690223086 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 -0.0536418292 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= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39719575887 -1090.66626827279 -0.269072513915 -1090.99472884205 -0.328460569265 -1091.02418213622 -0.029453294163 -1091.03525875085 -0.011076614637 -1091.03582740331 -0.000568652458 -1091.03588455025 -0.000057146942 -1091.03588799489 -0.000003444633 -1091.03588822717 -0.000000232288 -1091.03588826246 -0.000000035291 -1091.03588826452 -0.000000002058 -1091.03588826476 -0.000000000237 -1091.03588826473 0.000000000025 -1091.03588826467 0.000000000068 -1091.03588826 14 1.086948044218e+03 -6.815958241726e+03 2.499368132295e+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. 6.62929131e-02 -5.56651392e-02 1.73219401e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 -0.004256504 -0.005273599 -0.011642219 -0.004474297 -0.009443209 -0.006092290 0.002100590 -0.005074489 0.009262959 -0.004876178 -0.009073997 -0.015752208 0.000520574 0.015531270 0.000325193 -0.001985002 0.000479514 0.001528343 0.002654781 -0.001747191 0.011741716 -0.004558431 -0.000800788 0.009272827 -0.002044143 0.005356071 -0.002074225 -0.003872292 -0.004222890 -0.000171216 0.001417280 0.001472207 0.005767905 0.007834262 0.001475261 0.000607284 0.004131178 0.000619004 0.016933230 -0.002413529 0.002975118 0.005130570 -0.000844301 -0.003172487 -0.003693271 -0.003798904 0.009291596 -0.013758328 0.002619622 0.000395574 0.000123403 0.000578570 0.003129118 0.003750360 0.001981538 -0.002961593 -0.003779074 -0.002916773 -0.000408859 -0.000249554 -0.000217603 -0.005221409 -0.000792100 -0.001942973 0.004925889 0.000704774 0.002887237 -0.003753041 -0.000540022 0.001497401 0.004479188 0.000918435 0.005350118 0.000775218 0.000398846 0.000847814 0.000754241 -0.001550179 0.000092429 -0.000137958 -0.001969905 -0.001435880 -0.000468720 0.001221010 0.002080997 0.000097927 -0.000110043 0.000852107 -0.001188689 -0.001478302 -0.001178735 0.001136179 0.001035675 0.001244198 -0.001111498 0.000762842 0.000523643 0.000184635 -0.001895679 0.000745561 -0.001735814 -0.000125921 -0.001912128 0.000003210 0.000205743 0.000930168 0.001156122 -0.000847921 0.001196908 0.002551079 -0.001445433 0.000220922 -0.001343892 -0.000189410 -0.001142713 -0.000234360 -0.000951767 -0.001732369 -0.000118347 -0.000210524 -0.000194623 0.000137141 -0.000667940 0.000826150 0.000522175 0.000576909 0.000972884 -0.000237185 -0.000442754 -0.000708131 -0.000693680 -0.000258897 -0.000993035 0.000397754 0.000131230 0.001122760 -0.001255481 -0.000163756 0.000650672 0.001548180 0.000319775 0.001618179 0.000285504 0.000133910 0.016933230 0.004085376 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03947659601 -1091.03947909638 -0.000002500370 -1091.03947909698 -0.000000000600 -1091.03947913085 -0.000000033871 -1091.03947913184 -0.000000000992 -1091.03947913237 -0.000000000526 -1091.03947913246 -0.000000000094 -1091.03947913237 0.000000000093 -1091.03947913257 -0.000000000201 -1091.03947913233 0.000000000231 -1091.03947913 10 1.086280416781e+03 -6.793699825507e+03 2.488667683587e+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) PT94714.300S Thu Jul 8 05:12:26 2021 2.72448249e-01 2.21002444e-02 1.78876251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0394791 7.809E-10 7.658E-6 5.6834773,-8.3922187,2.7087414,-3.3499116,-8.3850818,1.3544146 C01 [X(C20H23N3O2)] 0.2804128 0.312981 1.7600566 0.000000512 -0.000007990 -0.000002932 -0.000014250 -0.000005755 0.000007137 0.000009842 0.000005463 0.000015373 -0.000003286 0.000023377 -0.000019927 0.000003385 0.000017800 0.000004383 0.000001357 -0.000012904 -0.000002086 0.000005944 0.000020386 0.000007162 0.000002196 -0.000005931 0.000001307 -0.000003345 -0.000008474 0.000012574 0.000011089 0.000006942 0.000003094 -0.000004131 -0.000009582 0.000000364 0.000013559 0.000012388 0.000000127 -0.000009045 -0.000021742 0.000004110 -0.000012370 -0.000009135 -0.000007914 -0.000003208 0.000004194 -0.000008883 -0.000009341 -0.000007286 0.000024326 0.000006216 0.000009942 0.000008833 0.000012892 -0.000000320 -0.000008099 -0.000004314 0.000000771 -0.000010040 -0.000008666 -0.000000673 -0.000010834 0.000000287 0.000005276 -0.000011853 -0.000002392 -0.000001535 -0.000002457 0.000000292 0.000000776 -0.000012170 0.000001968 0.000002493 -0.000004381 0.000003535 0.000002615 -0.000007660 -0.000000734 -0.000005513 -0.000004333 0.000004570 -0.000004577 0.000002420 -0.000000652 -0.000000880 0.000009977 -0.000003325 0.000000208 0.000010766 -0.000004274 0.000004601 0.000006900 0.000000157 -0.000004342 0.000004213 0.000001243 -0.000006731 -0.000000038 -0.000001246 -0.000003718 0.000000977 0.000003957 -0.000008188 0.000005608 0.000004235 -0.000007545 0.000008777 0.000002947 -0.000004969 0.000009939 -0.000004583 0.000003546 0.000001441 0.000002464 -0.000000558 0.000007477 0.000004972 -0.000004089 0.000000529 0.000000068 0.000003849 -0.000007312 -0.000004171 0.000008191 0.000009427 -0.000000431 -0.000003907 0.000000703 -0.000006039 0.000004737 -0.000009784 0.000002136 0.000001689 -0.000010976 0.000001119 0.000001284 0.000000459 -0.000000557 0.000003023 -0.000014512 -0.000000805 0.000000603 -0.000002076 0.000000222 0.000002190 -0.000010135 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-CIBELES21 PAULAPLA Optimization bitertanol_RR CONF61 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 CONF61 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/CONF61/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 1.4262 0.972 1.4186 1.3815 1.3627 1.4599 1.3476 1.3196 1.323 1.3625 1.5607 1.5389 1.5418 1.5393 1.5419 1.0943 1.0886 1.0942 1.0915 1.0927 1.094 1.0951 1.0924 1.0952 1.0938 1.0937 1.3944 1.3958 1.0784 1.394 1.0814 1.3884 1.0838 1.0793 1.4005 1.4049 1.4844 1.0841 1.0841 1.4042 1.4042 1.3934 1.0844 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 48 108.5102 119.9181 121.218 109.3875 129.3919 102.9207 103.2291 112.9624 106.5068 110.2395 108.5591 109.803 108.6215 112.4324 111.2279 105.6375 116.0511 106.6915 103.7534 109.853 106.3461 111.2906 113.6473 106.2986 109.4818 109.3697 112.6231 111.4059 107.2393 107.5988 108.3977 110.1509 111.1653 111.2742 107.9258 108.0877 108.114 111.4852 109.785 112.2803 107.6477 108.3052 107.1358 124.6807 115.378 119.9111 110.0717 122.8537 127.0742 119.4492 121.5512 118.9919 120.0186 118.9263 121.0538 114.3903 121.9562 123.6534 117.6465 121.1336 121.2198 121.7117 118.5121 119.7615 121.2609 118.9144 119.8048 120.8876 120.9208 118.1915 120.8972 119.6472 119.4441 120.8991 119.6317 119.4577 120.3005 119.6215 120.076 120.2984 119.6298 120.0694 119.413 120.3007 120.2863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 87.2624 -44.81 -156.7466 67.4922 -169.1194 -49.9555 22.172 -159.8372 179.236 -0.2321 67.0206 -51.9757 -172.4634 -113.6286 127.3752 6.8875 0.2605 -179.9438 -179.151 0.6447 0.1343 -179.879 -0.1658 -179.9508 0.0156 -179.9709 -56.8169 72.8129 -172.1724 62.2672 -168.1029 -53.0883 179.9271 -50.443 64.5716 172.9502 -67.9168 54.1305 55.061 174.194 -63.7587 -63.5524 55.5806 177.6279 -179.9519 60.4675 -60.0987 -58.0334 -177.614 61.8199 61.3232 -58.2573 -178.8235 -49.6413 -168.8396 72.0971 -174.72 66.0817 -52.9816 66.7051 -52.4933 -171.5565 -57.7868 63.196 -178.1267 172.0066 -67.0106 51.6667 55.3409 176.3237 -64.999 177.9141 -1.0611 0.0083 -178.9669 -177.7313 2.6889 0.3626 -179.2172 -0.2044 -178.8072 178.7971 0.1944 -0.5491 -178.9214 179.0216 0.6492 0.0279 178.6135 -179.9109 -1.3252 0.3504 178.7084 -179.7109 -1.3529 141.1441 -38.7301 -38.7924 141.3334 -179.8083 -1.0536 0.0693 178.8239 179.7048 -1.5351 -0.1727 178.5874 0.0636 179.5442 -178.6935 0.787 0.1441 179.5792 -178.6182 0.817 -0.0949 179.9451 -179.5731 0.4669 -0.0079 179.9521 -179.4406 0.5194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00290 0.00389 0.00422 0.00560 0.00607 0.00738 0.00834 0.01045 0.01530 0.01597 0.01726 0.01741 0.01792 0.01815 0.01823 0.02150 0.02203 0.02325 0.02362 0.02444 0.02461 0.02493 0.02621 0.02742 0.02755 0.02839 0.02898 0.02906 0.03211 0.03729 0.04346 0.04425 0.04538 0.04558 0.04596 0.04660 0.04708 0.04727 0.05143 0.05254 0.05742 0.05827 0.06769 0.07154 0.07296 0.07379 0.08697 0.10827 0.10872 0.11103 0.11501 0.11671 0.11722 0.11836 0.11859 0.11944 0.12130 0.12225 0.12379 0.12679 0.13074 0.13370 0.13992 0.14217 0.14388 0.14583 0.15425 0.16506 0.17593 0.17693 0.17931 0.18451 0.18503 0.19084 0.19340 0.19372 0.19404 0.19540 0.19592 0.20795 0.21441 0.22668 0.23425 0.24189 0.24515 0.25716 0.27048 0.27279 0.27582 0.28518 0.30446 0.30566 0.31323 0.32342 0.32631 0.32887 0.32972 0.33042 0.33084 0.33179 0.33393 0.33535 0.33883 0.34025 0.34148 0.34274 0.35327 0.35351 0.35535 0.35565 0.35641 0.35722 0.35915 0.35992 0.36128 0.36413 0.36922 0.37031 0.37395 0.38990 0.40571 0.40765 0.40844 0.41180 0.43318 0.45389 0.45540 0.45817 0.45966 0.46492 0.47456 0.49509 0.49841 0.50249 0.51201 0.54235 0.56792 Angle between quadratic step and forces= 70.31 degrees. 1 2 0.00018409 0.00000004 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 2.69516 1.83675 2.68070 2.61057 2.57505 2.75890 2.54665 2.49366 2.50010 2.57466 2.94930 2.90806 2.91351 2.90879 2.91376 2.06793 2.05723 2.06768 2.06262 2.06494 2.06731 2.06938 2.06429 2.06972 2.06705 2.06682 2.63500 2.63769 2.03797 2.63421 2.04348 2.62370 2.04813 2.03955 2.64655 2.65484 2.80502 2.04874 2.04863 2.65347 2.65358 2.63311 2.04928 2.63304 2.04925 2.63651 2.05003 2.63655 2.05004 2.04946 1.89386 2.09297 2.11565 1.90917 2.25831 1.79631 1.80169 1.97157 1.85889 1.92404 1.89471 1.91642 1.89580 1.96232 1.94129 1.84372 2.02547 1.86212 1.81084 1.91730 1.85609 1.94239 1.98352 1.85526 1.91082 1.90886 1.96564 1.94440 1.87168 1.87795 1.89190 1.92250 1.94020 1.94210 1.88366 1.88649 1.88694 1.94578 1.91611 1.95966 1.87881 1.89028 1.86987 2.17609 2.01373 2.09284 1.92111 2.14420 2.21786 2.08478 2.12147 2.07680 2.09472 2.07566 2.11279 1.99649 2.12854 2.15816 2.05332 2.11418 2.11568 2.12427 2.06843 2.09023 2.11640 2.07545 2.09099 2.10989 2.11047 2.06283 2.11005 2.08824 2.08469 2.11009 2.08797 2.08493 2.09964 2.08779 2.09572 2.09960 2.08793 2.09561 2.08415 2.09964 2.09939 1.52302 -0.78208 -2.73574 1.17796 -2.95169 -0.87189 0.38697 -2.78969 3.12826 -0.00405 1.16973 -0.90715 -3.01005 -1.98319 2.22312 0.12021 0.00455 -3.14061 -3.12678 0.01125 0.00234 -3.13948 -0.00289 -3.14073 0.00027 -3.14109 -0.99164 1.27083 -3.00498 1.08677 -2.93395 -0.92657 3.14032 -0.88040 1.12699 3.01855 -1.18537 0.94476 0.96100 3.04026 -1.11280 -1.10920 0.97006 3.10019 -3.14075 1.05536 -1.04892 -1.01287 -3.09995 1.07896 1.07029 -1.01678 -3.12106 -0.86640 -2.94681 1.25833 -3.04944 1.15334 -0.92470 1.16422 -0.91618 -2.99423 -1.00857 1.10298 -3.10890 3.00208 -1.16956 0.90175 0.96588 3.07743 -1.13445 3.10519 -0.01852 0.00015 -3.12356 -3.10200 0.04693 0.00633 -3.12793 -0.00357 -3.12077 3.12060 0.00339 -0.00958 -3.12277 3.12452 0.01133 0.00049 3.11739 -3.14004 -0.02313 0.00612 3.11905 -3.13655 -0.02361 2.46343 -0.67597 -0.67706 2.46673 -3.13825 -0.01839 0.00121 3.12107 3.13644 -0.02679 -0.00301 3.11694 0.00111 3.13364 -3.11879 0.01374 0.00251 3.13425 -3.11748 0.01426 -0.00166 3.14063 -3.13414 0.00815 -0.00014 3.14076 -3.13183 0.00907 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 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0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00025 -0.00040 -0.00034 -0.00020 -0.00016 -0.00018 0.00035 0.00026 -0.00019 0.00000 0.00016 0.00015 0.00014 -0.00007 -0.00008 -0.00009 -0.00003 0.00003 0.00018 0.00024 0.00003 -0.00003 0.00005 -0.00002 -0.00005 0.00001 -0.00017 -0.00008 -0.00006 -0.00015 -0.00006 -0.00004 -0.00018 -0.00008 -0.00006 0.00008 0.00005 0.00007 0.00006 0.00003 0.00005 0.00012 0.00009 0.00011 0.00011 0.00011 0.00011 0.00016 0.00016 0.00016 0.00010 0.00010 0.00010 -0.00008 -0.00008 -0.00007 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00007 0.00002 0.00008 0.00007 -0.00009 -0.00003 -0.00004 -0.00008 -0.00002 -0.00004 -0.00009 -0.00007 0.00001 0.00003 0.00008 0.00003 -0.00001 -0.00006 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00005 -0.00002 -0.00007 0.00000 0.00001 0.00003 0.00004 0.00016 0.00018 0.00013 0.00015 -0.00000 -0.00004 -0.00003 -0.00007 0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00000 0.00005 0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 0.00007 0.00002 -0.00003 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00011 -0.00001 -0.00010 -0.00003 -0.00004 0.00005 -0.00000 0.00002 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 -0.00008 0.00010 -0.00004 -0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00025 -0.00040 -0.00034 -0.00020 -0.00016 -0.00018 0.00035 0.00026 -0.00019 0.00000 0.00016 0.00015 0.00014 -0.00007 -0.00008 -0.00009 -0.00003 0.00003 0.00018 0.00024 0.00003 -0.00003 0.00005 -0.00002 -0.00005 0.00001 -0.00017 -0.00008 -0.00006 -0.00015 -0.00006 -0.00004 -0.00018 -0.00008 -0.00006 0.00008 0.00005 0.00007 0.00006 0.00003 0.00005 0.00012 0.00009 0.00011 0.00011 0.00011 0.00011 0.00016 0.00016 0.00016 0.00010 0.00010 0.00010 -0.00008 -0.00008 -0.00007 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00007 0.00002 0.00008 0.00007 -0.00009 -0.00003 -0.00004 -0.00008 -0.00002 -0.00004 -0.00009 -0.00007 0.00001 0.00003 0.00008 0.00003 -0.00001 -0.00006 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00005 -0.00002 -0.00007 0.00000 0.00001 0.00003 0.00004 0.00016 0.00018 0.00013 0.00015 -0.00000 -0.00004 -0.00003 -0.00007 0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00000 0.00005 0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 2.69519 1.83674 2.68069 2.61061 2.57512 2.75892 2.54662 2.49364 2.50012 2.57466 2.94928 2.90806 2.91348 2.90881 2.91374 2.06793 2.05724 2.06769 2.06263 2.06495 2.06731 2.06938 2.06430 2.06973 2.06705 2.06683 2.63497 2.63769 2.03798 2.63423 2.04348 2.62369 2.04814 2.03956 2.64654 2.65487 2.80500 2.04874 2.04863 2.65348 2.65358 2.63311 2.04928 2.63305 2.04925 2.63651 2.05003 2.63656 2.05004 2.04946 1.89388 2.09297 2.11577 1.90916 2.25821 1.79628 1.80165 1.97161 1.85889 1.92406 1.89471 1.91639 1.89577 1.96233 1.94128 1.84364 2.02558 1.86208 1.81083 1.91735 1.85605 1.94236 1.98354 1.85523 1.91083 1.90887 1.96565 1.94445 1.87165 1.87793 1.89188 1.92249 1.94022 1.94213 1.88365 1.88647 1.88692 1.94582 1.91612 1.95969 1.87879 1.89026 1.86984 2.17607 2.01374 2.09285 1.92115 2.14422 2.21782 2.08479 2.12148 2.07678 2.09471 2.07569 2.11277 1.99653 2.12852 2.15814 2.05330 2.11420 2.11569 2.12427 2.06839 2.09026 2.11642 2.07540 2.09101 2.10991 2.11046 2.06281 2.11007 2.08826 2.08466 2.11010 2.08798 2.08490 2.09965 2.08778 2.09573 2.09961 2.08792 2.09562 2.08414 2.09965 2.09940 1.52277 -0.78248 -2.73608 1.17776 -2.95184 -0.87207 0.38733 -2.78943 3.12807 -0.00405 1.16989 -0.90700 -3.00991 -1.98327 2.22303 0.12012 0.00451 -3.14058 -3.12660 0.01149 0.00238 -3.13951 -0.00284 -3.14075 0.00022 -3.14107 -0.99182 1.27075 -3.00503 1.08661 -2.93401 -0.92660 3.14014 -0.88048 1.12693 3.01863 -1.18532 0.94483 0.96105 3.04029 -1.11275 -1.10908 0.97015 3.10030 -3.14065 1.05547 -1.04881 -1.01271 -3.09978 1.07912 1.07039 -1.01668 -3.12096 -0.86648 -2.94689 1.25827 -3.04957 1.15321 -0.92482 1.16414 -0.91626 -2.99430 -1.00855 1.10306 -3.10883 3.00199 -1.16958 0.90171 0.96580 3.07741 -1.13449 3.10510 -0.01859 0.00016 -3.12353 -3.10192 0.04696 0.00632 -3.12799 -0.00358 -3.12074 3.12057 0.00341 -0.00958 -3.12278 3.12457 0.01138 0.00049 3.11735 -3.14006 -0.02320 0.00612 3.11906 -3.13652 -0.02358 2.46359 -0.67579 -0.67692 2.46689 -3.13825 -0.01843 0.00118 3.12100 3.13644 -0.02679 -0.00299 3.11696 0.00112 3.13363 -3.11874 0.01377 0.00251 3.13425 -3.11748 0.01426 -0.00164 3.14065 -3.13412 0.00817 -0.00015 3.14074 -3.13185 0.00904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.000920 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.520447e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.4262 0.972 1.4186 1.3815 1.3627 1.4599 1.3476 1.3196 1.323 1.3625 1.5607 1.5389 1.5418 1.5393 1.5419 1.0943 1.0886 1.0942 1.0915 1.0927 1.094 1.0951 1.0924 1.0952 1.0938 1.0937 1.3944 1.3958 1.0784 1.394 1.0814 1.3884 1.0838 1.0793 1.4005 1.4049 1.4844 1.0841 1.0841 1.4042 1.4042 1.3934 1.0844 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 48 108.5102 119.9181 121.218 109.3875 129.3919 102.9207 103.2291 112.9624 106.5068 110.2395 108.5591 109.803 108.6215 112.4324 111.2279 105.6375 116.0511 106.6915 103.7534 109.853 106.3461 111.2906 113.6473 106.2986 109.4818 109.3697 112.6231 111.4059 107.2393 107.5988 108.3977 110.1509 111.1653 111.2742 107.9258 108.0877 108.114 111.4852 109.785 112.2803 107.6477 108.3052 107.1358 124.6807 115.378 119.9111 110.0717 122.8537 127.0742 119.4492 121.5512 118.9919 120.0186 118.9263 121.0538 114.3903 121.9562 123.6534 117.6465 121.1336 121.2198 121.7117 118.5121 119.7615 121.2609 118.9144 119.8048 120.8876 120.9208 118.1915 120.8972 119.6472 119.4441 120.8991 119.6317 119.4577 120.3005 119.6215 120.076 120.2984 119.6298 120.0694 119.413 120.3007 120.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.2624 -44.81 -156.7466 67.4922 -169.1194 -49.9555 22.172 -159.8372 179.236 -0.2321 67.0206 -51.9757 -172.4634 -113.6286 127.3752 6.8875 0.2605 -179.9438 -179.151 0.6447 0.1343 -179.879 -0.1658 -179.9508 0.0156 -179.9709 -56.8169 72.8129 -172.1724 62.2672 -168.1029 -53.0883 179.9271 -50.443 64.5716 172.9502 -67.9168 54.1305 55.061 174.194 -63.7587 -63.5524 55.5806 177.6279 -179.9519 60.4675 -60.0987 -58.0334 -177.614 61.8199 61.3232 -58.2573 -178.8235 -49.6413 -168.8396 72.0971 -174.72 66.0817 -52.9816 66.7051 -52.4933 -171.5565 -57.7868 63.196 -178.1267 172.0066 -67.0106 51.6667 55.3409 176.3237 -64.999 177.9141 -1.0611 0.0083 -178.9669 -177.7313 2.6889 0.3626 -179.2172 -0.2044 -178.8072 178.7971 0.1944 -0.5491 -178.9214 179.0216 0.6492 0.0279 178.6135 -179.9109 -1.3252 0.3504 178.7084 -179.7109 -1.3529 141.1441 -38.7301 -38.7924 141.3334 -179.8083 -1.0536 0.0693 178.8239 179.7048 -1.5351 -0.1727 178.5874 0.0636 179.5442 -178.6935 0.787 0.1441 179.5792 -178.6182 0.817 -0.0949 179.9451 -179.5731 0.4669 -0.0079 179.9521 -179.4406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2127.7690223086 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 -0.0536418292 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.780373 0.000000 2.990420 2.355940 0.000000 2.832195 2.989305 1.362658 0.000000 4.868254 4.381865 2.188653 2.254431 0.000000 2.483678 3.807606 3.194093 3.714821 4.806868 0.000000 1.426216 2.370852 2.512914 3.013230 4.565464 1.560701 0.000000 2.450308 1.418564 1.459948 2.459775 3.614416 2.631904 1.541896 0.000000 3.003252 4.556925 3.142774 3.309448 4.113883 1.538880 2.584163 3.289698 0.000000 2.928512 4.823609 4.614914 4.928423 6.254716 1.541761 2.485996 3.907940 2.501097 0.000000 3.819369 4.264570 3.678709 4.597399 5.124489 1.539266 2.543085 3.021828 2.518431 2.502388 0.000000 4.132453 1.381456 2.972898 3.686107 4.568111 5.008002 3.682616 2.423959 5.675225 6.122693 5.207977 0.000000 4.287303 3.435360 1.347629 2.211814 1.322998 3.988299 3.670395 2.538650 3.677913 5.506529 4.098930 3.648601 0.000000 5.113457 2.458625 3.283895 4.288426 4.488811 5.413611 4.364625 2.919508 6.031090 6.676211 5.242106 1.394382 3.462871 0.000000 4.819518 2.347241 4.059919 4.429657 5.467149 6.151440 4.701449 3.637898 6.788434 7.135427 6.506203 1.395805 4.766040 2.415290 0.000000 4.091978 4.101231 2.098165 1.319589 1.362452 4.605156 4.185116 3.500560 3.859101 5.891885 5.317475 4.520409 2.105135 4.847769 5.232198 0.000000 6.916541 4.193541 5.317459 5.961363 6.142730 7.708275 6.475227 5.112586 8.287465 8.883616 7.654921 2.815773 5.451800 2.440675 2.434288 6.381749 0.000000 6.425644 3.705774 4.511595 5.401904 5.334553 6.802506 5.747730 4.301655 7.375492 8.064944 6.562141 2.408049 4.481522 1.393964 2.775755 5.785985 1.400495 0.000000 6.193799 3.632812 5.102545 5.516455 6.179864 7.397058 6.003544 4.814526 8.001715 8.442935 7.601208 2.411421 5.547531 2.785730 1.388401 6.113670 1.404882 2.400210 0.000000 8.392899 5.677481 6.700495 7.313607 7.279593 9.159208 7.953715 6.572457 9.709766 10.350602 9.030783 4.300123 6.688863 3.801040 3.796384 7.602619 1.484352 2.512836 2.517688 0.000000 9.170941 6.490314 7.808757 8.356990 8.542030 10.114991 8.818533 7.544860 10.767319 11.196753 10.036663 5.164634 7.937248 4.887366 4.396118 8.747254 2.512945 3.704006 3.040285 1.404158 0.000000 9.210162 6.531606 7.145452 7.789617 7.344581 9.763763 8.693045 7.220067 10.177626 11.063419 9.526666 5.163044 6.867734 4.397907 4.881992 7.859747 2.513405 3.036468 3.709932 1.404212 2.409657 0.000000 10.552172 7.867257 9.088708 9.629414 9.660471 11.458547 10.188612 8.885664 12.082378 12.564355 11.326350 6.527453 9.117185 6.153893 5.772106 9.928833 3.795033 4.880509 4.400631 2.433623 1.393381 2.783354 0.000000 10.586399 7.901333 8.525784 9.141850 8.620346 11.149530 10.080081 8.611512 11.559991 12.445432 10.876554 6.526168 8.203211 5.772576 6.150418 9.157236 3.795325 4.395110 4.887571 2.433661 2.783405 1.393345 2.409365 0.000000 11.202501 8.495445 9.412615 9.986900 9.702022 11.936005 10.764989 9.365257 12.450343 13.145770 11.714488 7.118442 9.241120 6.533234 6.531878 10.119024 4.302679 5.166518 5.173559 2.818333 2.418613 2.418577 1.395180 1.395203 0.000000 2.018158 2.486523 3.384729 3.985557 5.517916 2.148102 1.094299 2.092182 3.489500 2.602488 2.771382 3.743934 4.508894 4.452782 4.690016 5.193437 6.472151 5.793873 5.973286 7.934888 8.681435 8.781435 10.057786 10.143937 10.727473 0.000000 3.378040 2.078204 2.051504 3.312635 3.894763 2.818568 2.163843 1.088640 3.607856 4.146053 2.608164 2.676579 2.623698 2.671400 4.042134 4.132749 5.069325 4.035368 5.041751 6.468391 7.492996 7.021371 8.792452 8.393849 9.197457 2.439019 0.000000 3.964296 5.590796 4.153246 4.337225 4.865792 2.163855 3.518269 4.287260 1.094170 2.682849 2.775514 6.694716 4.500003 6.958797 7.846873 4.727643 9.272215 8.293475 9.045507 10.678706 11.759790 11.096347 13.063334 12.469406 13.395390 4.287963 4.450825 0.000000 3.466040 4.424784 2.557109 2.844644 3.136440 2.202667 2.929872 3.093444 1.091492 3.475794 2.759433 5.349142 2.766035 5.532844 6.508180 3.119645 7.775754 6.808364 7.617349 9.144340 10.283982 9.490380 11.555065 10.854882 11.820344 3.917006 3.320004 1.759671 0.000000 2.664713 4.695924 3.362693 3.084529 4.276409 2.188524 2.805673 3.629656 1.092720 2.784507 3.481970 5.878847 4.072576 6.435102 6.831036 3.678172 8.536288 7.766538 8.094703 9.971830 10.980580 10.498129 12.310217 11.882066 12.729147 3.759460 4.212786 1.764721 1.771511 0.000000 3.929870 5.804456 5.329625 5.651344 6.733737 2.176207 3.456422 4.765107 2.719760 1.093972 2.748364 7.063764 6.048851 7.500089 8.139386 6.465131 9.785759 8.884485 9.423350 11.238764 12.133521 11.881021 13.487199 13.260211 14.014560 3.624887 4.876923 2.439405 3.711627 3.113291 0.000000 3.296766 4.835982 5.101425 5.553624 6.934660 2.189835 2.728138 4.115949 3.469600 1.095067 2.738903 6.094799 6.044586 6.654820 7.065944 6.616509 8.796505 8.010346 8.348295 10.245201 11.000167 11.036477 12.365319 12.397235 13.016444 2.378247 4.241235 3.693578 4.344353 3.800070 1.770136 0.000000 2.591323 4.985889 4.828337 4.847992 6.441250 2.189169 2.725519 4.235439 2.767055 1.092376 3.469303 6.350144 5.846316 7.086473 7.212731 5.852797 9.161404 8.470170 8.571861 10.644243 11.442869 11.414080 12.826676 12.800897 13.460320 2.933480 4.714153 3.041871 3.801101 2.603560 1.769776 1.770957 0.000000 4.073232 4.155368 4.159486 5.172725 5.829489 2.191770 2.720688 3.163472 3.483382 2.813136 1.095250 5.032313 4.676410 5.056078 6.295470 6.019290 7.398803 6.334705 7.352289 8.753109 9.665435 9.334823 10.952173 10.660931 11.411459 2.509738 2.605148 3.798553 3.758676 4.341197 3.193630 2.603853 3.805682 0.000000 4.630981 5.350528 4.604178 5.432484 5.800950 2.169253 3.487232 4.087853 2.802942 2.670510 1.093835 6.296426 4.888272 6.275113 7.599500 6.037530 8.701209 7.566278 8.686647 10.054069 11.078177 10.496190 12.350783 11.831077 12.701860 3.697934 3.671533 2.614216 3.148056 3.807864 2.459718 2.970064 3.699232 1.767043 0.000000 4.212864 4.151046 3.209936 4.292363 4.385087 2.200483 2.911477 2.829552 2.735542 3.473946 1.093715 4.878530 3.313451 4.683349 6.243497 4.819695 7.123835 5.939966 7.224996 8.444962 9.543364 8.810276 10.788263 10.145120 11.066172 3.312537 2.210896 3.078173 2.523694 3.750247 3.719499 3.787108 4.342212 1.774331 1.760018 0.000000 0.971966 2.891017 2.542875 2.017380 4.161630 2.869510 1.964432 2.508751 2.919850 3.564091 4.196527 4.113846 3.796238 5.066580 4.762468 3.236502 6.800525 6.332108 6.092474 8.251716 9.098552 8.984260 10.455618 10.356609 11.032709 2.804396 3.529716 3.946528 3.165747 2.416111 4.453232 4.108366 3.203585 4.619136 5.000049 4.390592 0.000000 4.958481 3.786590 2.134486 3.238882 2.152591 4.265238 4.077860 2.867851 4.145538 5.804486 3.972755 3.812411 1.078449 3.248731 5.041583 3.162712 5.345129 4.182479 5.682854 6.506382 7.799360 6.579863 8.931222 7.888681 8.977104 4.759587 2.516829 4.841390 3.235788 4.752656 6.278005 6.238071 6.315705 4.449782 4.718592 3.013732 4.621827 0.000000 5.088675 2.754698 3.041969 4.264927 4.191332 4.887103 4.106729 2.679785 5.490832 6.220019 4.480189 2.166016 3.010070 1.081363 3.405597 4.754263 3.407701 2.138619 3.866694 4.650905 5.793604 5.050715 6.998515 6.396705 7.263331 4.247778 2.080067 6.324118 4.944835 6.051489 6.937161 6.233894 6.762848 4.336354 5.453764 3.809024 5.073430 2.532034 0.000000 4.493960 2.530421 4.357213 4.459076 5.866053 6.206248 4.675530 3.902221 6.837610 7.025576 6.784111 2.141586 5.266581 3.390224 1.083826 5.381081 3.420212 3.859428 2.157498 4.673563 5.083275 5.813146 6.433617 7.024881 7.297422 4.640806 4.518414 7.914394 6.686849 6.726185 8.075864 6.954556 6.948334 6.592300 7.867197 6.663674 4.459243 5.702329 4.295408 0.000000 4.687087 4.979241 3.139313 2.100895 2.156597 5.401976 5.020146 4.486626 4.491853 6.564515 6.239973 5.391451 3.146821 5.799106 5.928920 1.079285 7.116822 6.650522 6.767788 8.270666 9.378497 8.497654 10.520063 9.743834 10.691719 6.044149 5.185601 5.277909 3.836438 4.105593 7.098646 7.355546 6.386855 6.986531 6.895250 5.797503 3.748184 4.175756 5.783962 5.962198 0.000000 7.237113 4.586463 5.097583 6.088562 5.665247 7.315737 6.427116 4.962143 7.851039 8.628412 6.875077 3.382214 4.816670 2.135717 3.859646 6.329573 2.155026 1.084145 3.389275 2.726211 3.977714 2.798218 4.944534 4.056009 4.982892 6.484891 4.505251 8.692024 7.207718 8.346956 9.366915 8.577985 9.129853 6.649517 7.805665 6.148173 7.139756 4.303516 2.435607 4.943271 7.212224 0.000000 6.863358 4.481811 6.000093 6.251297 7.013431 8.284406 6.833971 5.741501 8.873910 9.256813 8.582640 3.386897 6.490166 3.869563 2.135039 6.834397 2.159389 3.388813 1.084089 2.733059 2.805299 3.985885 4.066150 4.955396 4.994800 6.778040 6.054904 9.937758 8.523969 8.877983 10.269426 9.145534 9.300159 8.323939 9.673694 8.251101 6.747639 6.696430 4.950660 2.471751 7.376808 4.295812 0.000000 8.810643 6.208562 7.798092 8.303329 8.768848 9.905268 8.534764 7.386318 10.652363 10.873855 9.909879 4.977778 8.106864 4.947856 4.053562 8.839771 2.722893 3.972802 2.797121 2.157336 1.084433 3.396021 2.145476 3.867653 3.396509 8.304486 7.407764 11.663306 10.270862 10.817483 11.851417 10.611326 11.069194 9.476666 10.969119 9.527504 8.814567 8.039584 5.913166 4.584987 9.474761 4.448997 2.379515 0.000000 8.879443 6.284923 6.561954 7.241371 6.543530 9.259859 8.304083 6.784507 9.562560 10.632807 8.978076 4.974680 6.118175 4.054428 4.940218 7.185931 2.723434 2.796495 3.977552 2.157204 3.395861 1.084415 3.867557 2.145575 3.396552 8.495628 6.540033 10.441285 8.802499 9.922351 11.392326 10.686432 11.017540 8.880187 9.907795 8.182705 8.595274 5.778437 4.551007 5.923709 7.834701 2.377677 4.454783 4.298101 0.000000 11.214209 8.572584 9.950701 10.456710 10.621901 12.221665 10.903259 9.669684 12.906547 13.255560 12.122676 7.276210 10.063232 7.015489 6.414426 10.820085 4.659440 5.801157 5.069431 3.411649 2.147701 3.868148 1.084831 3.394960 2.154157 10.704338 9.607806 13.900708 12.431567 13.104405 14.205591 13.001262 13.486954 11.695039 13.156318 11.643046 11.160627 9.904980 7.889344 6.962735 11.393957 5.922310 4.576637 2.462691 4.952380 0.000000 11.270602 8.628343 9.017797 9.641933 8.881208 11.702602 10.722726 9.217610 12.023557 13.055817 11.368123 7.274289 8.545918 6.413727 7.011623 9.525871 4.659957 5.064815 5.808516 3.411751 3.868198 2.147762 3.394911 1.084836 2.154113 10.850169 8.952158 12.892376 11.250295 12.378760 13.821559 13.058030 13.443878 11.209510 12.279226 10.565621 10.992740 8.176975 6.922189 7.913524 10.083124 4.567485 5.933311 4.952479 2.463012 4.295240 0.000000 12.284758 9.579888 10.471226 11.034907 10.686074 13.009263 11.847673 10.443589 13.513448 14.223776 12.762591 8.202964 10.260412 7.601337 7.600724 11.126057 5.387204 6.226296 6.233761 3.902859 3.402211 3.402081 2.156285 2.156154 1.084526 11.805317 10.260434 14.451139 12.866278 13.796771 15.086865 14.087772 14.544197 12.453075 13.738748 12.098383 12.107511 9.977026 8.304489 8.341075 11.671066 5.979555 5.992337 4.291604 4.291560 2.486038 2.485724 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5644313 0.0905688 0.0862347 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= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03947913238 -1091.03947913 1 1.086280416627e+03 -6.793699825658e+03 2.488667683892e+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. 14949 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= 5.36D-14 1.00D-09 XBig12= 3.54D+02 1.22D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.39D+01 1.15D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.38D-01 7.49D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.53D-03 4.39D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.19D-06 1.43D-04. 130 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.02D-09 8.39D-06. 42 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.19D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 9.49D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 895 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.928 12.606 327.087 10.973 37.353 311.086 459.480 14.250 372.898 14.231 52.147 363.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82588S Thu Jul 8 06:38:33 2021 2.72448207e-01 2.21002278e-02 1.78876245e+00 4.52927865e+02 1.26061968e+01 3.27086902e+02 1.09727068e+01 3.73532817e+01 3.11086372e+02 -0.0003 0.0002 0.0003 5.4612 7.5966 10.4184 17.6103 32.3774 45.9877 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 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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/CONF61/ #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 CONF61 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 2127.7690223086 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 -0.0536418292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.780373 0.000000 2.990420 2.355940 0.000000 2.832195 2.989305 1.362658 0.000000 4.868254 4.381865 2.188653 2.254431 0.000000 2.483678 3.807606 3.194093 3.714821 4.806868 0.000000 1.426216 2.370852 2.512914 3.013230 4.565464 1.560701 0.000000 2.450308 1.418564 1.459948 2.459775 3.614416 2.631904 1.541896 0.000000 3.003252 4.556925 3.142774 3.309448 4.113883 1.538880 2.584163 3.289698 0.000000 2.928512 4.823609 4.614914 4.928423 6.254716 1.541761 2.485996 3.907940 2.501097 0.000000 3.819369 4.264570 3.678709 4.597399 5.124489 1.539266 2.543085 3.021828 2.518431 2.502388 0.000000 4.132453 1.381456 2.972898 3.686107 4.568111 5.008002 3.682616 2.423959 5.675225 6.122693 5.207977 0.000000 4.287303 3.435360 1.347629 2.211814 1.322998 3.988299 3.670395 2.538650 3.677913 5.506529 4.098930 3.648601 0.000000 5.113457 2.458625 3.283895 4.288426 4.488811 5.413611 4.364625 2.919508 6.031090 6.676211 5.242106 1.394382 3.462871 0.000000 4.819518 2.347241 4.059919 4.429657 5.467149 6.151440 4.701449 3.637898 6.788434 7.135427 6.506203 1.395805 4.766040 2.415290 0.000000 4.091978 4.101231 2.098165 1.319589 1.362452 4.605156 4.185116 3.500560 3.859101 5.891885 5.317475 4.520409 2.105135 4.847769 5.232198 0.000000 6.916541 4.193541 5.317459 5.961363 6.142730 7.708275 6.475227 5.112586 8.287465 8.883616 7.654921 2.815773 5.451800 2.440675 2.434288 6.381749 0.000000 6.425644 3.705774 4.511595 5.401904 5.334553 6.802506 5.747730 4.301655 7.375492 8.064944 6.562141 2.408049 4.481522 1.393964 2.775755 5.785985 1.400495 0.000000 6.193799 3.632812 5.102545 5.516455 6.179864 7.397058 6.003544 4.814526 8.001715 8.442935 7.601208 2.411421 5.547531 2.785730 1.388401 6.113670 1.404882 2.400210 0.000000 8.392899 5.677481 6.700495 7.313607 7.279593 9.159208 7.953715 6.572457 9.709766 10.350602 9.030783 4.300123 6.688863 3.801040 3.796384 7.602619 1.484352 2.512836 2.517688 0.000000 9.170941 6.490314 7.808757 8.356990 8.542030 10.114991 8.818533 7.544860 10.767319 11.196753 10.036663 5.164634 7.937248 4.887366 4.396118 8.747254 2.512945 3.704006 3.040285 1.404158 0.000000 9.210162 6.531606 7.145452 7.789617 7.344581 9.763763 8.693045 7.220067 10.177626 11.063419 9.526666 5.163044 6.867734 4.397907 4.881992 7.859747 2.513405 3.036468 3.709932 1.404212 2.409657 0.000000 10.552172 7.867257 9.088708 9.629414 9.660471 11.458547 10.188612 8.885664 12.082378 12.564355 11.326350 6.527453 9.117185 6.153893 5.772106 9.928833 3.795033 4.880509 4.400631 2.433623 1.393381 2.783354 0.000000 10.586399 7.901333 8.525784 9.141850 8.620346 11.149530 10.080081 8.611512 11.559991 12.445432 10.876554 6.526168 8.203211 5.772576 6.150418 9.157236 3.795325 4.395110 4.887571 2.433661 2.783405 1.393345 2.409365 0.000000 11.202501 8.495445 9.412615 9.986900 9.702022 11.936005 10.764989 9.365257 12.450343 13.145770 11.714488 7.118442 9.241120 6.533234 6.531878 10.119024 4.302679 5.166518 5.173559 2.818333 2.418613 2.418577 1.395180 1.395203 0.000000 2.018158 2.486523 3.384729 3.985557 5.517916 2.148102 1.094299 2.092182 3.489500 2.602488 2.771382 3.743934 4.508894 4.452782 4.690016 5.193437 6.472151 5.793873 5.973286 7.934888 8.681435 8.781435 10.057786 10.143937 10.727473 0.000000 3.378040 2.078204 2.051504 3.312635 3.894763 2.818568 2.163843 1.088640 3.607856 4.146053 2.608164 2.676579 2.623698 2.671400 4.042134 4.132749 5.069325 4.035368 5.041751 6.468391 7.492996 7.021371 8.792452 8.393849 9.197457 2.439019 0.000000 3.964296 5.590796 4.153246 4.337225 4.865792 2.163855 3.518269 4.287260 1.094170 2.682849 2.775514 6.694716 4.500003 6.958797 7.846873 4.727643 9.272215 8.293475 9.045507 10.678706 11.759790 11.096347 13.063334 12.469406 13.395390 4.287963 4.450825 0.000000 3.466040 4.424784 2.557109 2.844644 3.136440 2.202667 2.929872 3.093444 1.091492 3.475794 2.759433 5.349142 2.766035 5.532844 6.508180 3.119645 7.775754 6.808364 7.617349 9.144340 10.283982 9.490380 11.555065 10.854882 11.820344 3.917006 3.320004 1.759671 0.000000 2.664713 4.695924 3.362693 3.084529 4.276409 2.188524 2.805673 3.629656 1.092720 2.784507 3.481970 5.878847 4.072576 6.435102 6.831036 3.678172 8.536288 7.766538 8.094703 9.971830 10.980580 10.498129 12.310217 11.882066 12.729147 3.759460 4.212786 1.764721 1.771511 0.000000 3.929870 5.804456 5.329625 5.651344 6.733737 2.176207 3.456422 4.765107 2.719760 1.093972 2.748364 7.063764 6.048851 7.500089 8.139386 6.465131 9.785759 8.884485 9.423350 11.238764 12.133521 11.881021 13.487199 13.260211 14.014560 3.624887 4.876923 2.439405 3.711627 3.113291 0.000000 3.296766 4.835982 5.101425 5.553624 6.934660 2.189835 2.728138 4.115949 3.469600 1.095067 2.738903 6.094799 6.044586 6.654820 7.065944 6.616509 8.796505 8.010346 8.348295 10.245201 11.000167 11.036477 12.365319 12.397235 13.016444 2.378247 4.241235 3.693578 4.344353 3.800070 1.770136 0.000000 2.591323 4.985889 4.828337 4.847992 6.441250 2.189169 2.725519 4.235439 2.767055 1.092376 3.469303 6.350144 5.846316 7.086473 7.212731 5.852797 9.161404 8.470170 8.571861 10.644243 11.442869 11.414080 12.826676 12.800897 13.460320 2.933480 4.714153 3.041871 3.801101 2.603560 1.769776 1.770957 0.000000 4.073232 4.155368 4.159486 5.172725 5.829489 2.191770 2.720688 3.163472 3.483382 2.813136 1.095250 5.032313 4.676410 5.056078 6.295470 6.019290 7.398803 6.334705 7.352289 8.753109 9.665435 9.334823 10.952173 10.660931 11.411459 2.509738 2.605148 3.798553 3.758676 4.341197 3.193630 2.603853 3.805682 0.000000 4.630981 5.350528 4.604178 5.432484 5.800950 2.169253 3.487232 4.087853 2.802942 2.670510 1.093835 6.296426 4.888272 6.275113 7.599500 6.037530 8.701209 7.566278 8.686647 10.054069 11.078177 10.496190 12.350783 11.831077 12.701860 3.697934 3.671533 2.614216 3.148056 3.807864 2.459718 2.970064 3.699232 1.767043 0.000000 4.212864 4.151046 3.209936 4.292363 4.385087 2.200483 2.911477 2.829552 2.735542 3.473946 1.093715 4.878530 3.313451 4.683349 6.243497 4.819695 7.123835 5.939966 7.224996 8.444962 9.543364 8.810276 10.788263 10.145120 11.066172 3.312537 2.210896 3.078173 2.523694 3.750247 3.719499 3.787108 4.342212 1.774331 1.760018 0.000000 0.971966 2.891017 2.542875 2.017380 4.161630 2.869510 1.964432 2.508751 2.919850 3.564091 4.196527 4.113846 3.796238 5.066580 4.762468 3.236502 6.800525 6.332108 6.092474 8.251716 9.098552 8.984260 10.455618 10.356609 11.032709 2.804396 3.529716 3.946528 3.165747 2.416111 4.453232 4.108366 3.203585 4.619136 5.000049 4.390592 0.000000 4.958481 3.786590 2.134486 3.238882 2.152591 4.265238 4.077860 2.867851 4.145538 5.804486 3.972755 3.812411 1.078449 3.248731 5.041583 3.162712 5.345129 4.182479 5.682854 6.506382 7.799360 6.579863 8.931222 7.888681 8.977104 4.759587 2.516829 4.841390 3.235788 4.752656 6.278005 6.238071 6.315705 4.449782 4.718592 3.013732 4.621827 0.000000 5.088675 2.754698 3.041969 4.264927 4.191332 4.887103 4.106729 2.679785 5.490832 6.220019 4.480189 2.166016 3.010070 1.081363 3.405597 4.754263 3.407701 2.138619 3.866694 4.650905 5.793604 5.050715 6.998515 6.396705 7.263331 4.247778 2.080067 6.324118 4.944835 6.051489 6.937161 6.233894 6.762848 4.336354 5.453764 3.809024 5.073430 2.532034 0.000000 4.493960 2.530421 4.357213 4.459076 5.866053 6.206248 4.675530 3.902221 6.837610 7.025576 6.784111 2.141586 5.266581 3.390224 1.083826 5.381081 3.420212 3.859428 2.157498 4.673563 5.083275 5.813146 6.433617 7.024881 7.297422 4.640806 4.518414 7.914394 6.686849 6.726185 8.075864 6.954556 6.948334 6.592300 7.867197 6.663674 4.459243 5.702329 4.295408 0.000000 4.687087 4.979241 3.139313 2.100895 2.156597 5.401976 5.020146 4.486626 4.491853 6.564515 6.239973 5.391451 3.146821 5.799106 5.928920 1.079285 7.116822 6.650522 6.767788 8.270666 9.378497 8.497654 10.520063 9.743834 10.691719 6.044149 5.185601 5.277909 3.836438 4.105593 7.098646 7.355546 6.386855 6.986531 6.895250 5.797503 3.748184 4.175756 5.783962 5.962198 0.000000 7.237113 4.586463 5.097583 6.088562 5.665247 7.315737 6.427116 4.962143 7.851039 8.628412 6.875077 3.382214 4.816670 2.135717 3.859646 6.329573 2.155026 1.084145 3.389275 2.726211 3.977714 2.798218 4.944534 4.056009 4.982892 6.484891 4.505251 8.692024 7.207718 8.346956 9.366915 8.577985 9.129853 6.649517 7.805665 6.148173 7.139756 4.303516 2.435607 4.943271 7.212224 0.000000 6.863358 4.481811 6.000093 6.251297 7.013431 8.284406 6.833971 5.741501 8.873910 9.256813 8.582640 3.386897 6.490166 3.869563 2.135039 6.834397 2.159389 3.388813 1.084089 2.733059 2.805299 3.985885 4.066150 4.955396 4.994800 6.778040 6.054904 9.937758 8.523969 8.877983 10.269426 9.145534 9.300159 8.323939 9.673694 8.251101 6.747639 6.696430 4.950660 2.471751 7.376808 4.295812 0.000000 8.810643 6.208562 7.798092 8.303329 8.768848 9.905268 8.534764 7.386318 10.652363 10.873855 9.909879 4.977778 8.106864 4.947856 4.053562 8.839771 2.722893 3.972802 2.797121 2.157336 1.084433 3.396021 2.145476 3.867653 3.396509 8.304486 7.407764 11.663306 10.270862 10.817483 11.851417 10.611326 11.069194 9.476666 10.969119 9.527504 8.814567 8.039584 5.913166 4.584987 9.474761 4.448997 2.379515 0.000000 8.879443 6.284923 6.561954 7.241371 6.543530 9.259859 8.304083 6.784507 9.562560 10.632807 8.978076 4.974680 6.118175 4.054428 4.940218 7.185931 2.723434 2.796495 3.977552 2.157204 3.395861 1.084415 3.867557 2.145575 3.396552 8.495628 6.540033 10.441285 8.802499 9.922351 11.392326 10.686432 11.017540 8.880187 9.907795 8.182705 8.595274 5.778437 4.551007 5.923709 7.834701 2.377677 4.454783 4.298101 0.000000 11.214209 8.572584 9.950701 10.456710 10.621901 12.221665 10.903259 9.669684 12.906547 13.255560 12.122676 7.276210 10.063232 7.015489 6.414426 10.820085 4.659440 5.801157 5.069431 3.411649 2.147701 3.868148 1.084831 3.394960 2.154157 10.704338 9.607806 13.900708 12.431567 13.104405 14.205591 13.001262 13.486954 11.695039 13.156318 11.643046 11.160627 9.904980 7.889344 6.962735 11.393957 5.922310 4.576637 2.462691 4.952380 0.000000 11.270602 8.628343 9.017797 9.641933 8.881208 11.702602 10.722726 9.217610 12.023557 13.055817 11.368123 7.274289 8.545918 6.413727 7.011623 9.525871 4.659957 5.064815 5.808516 3.411751 3.868198 2.147762 3.394911 1.084836 2.154113 10.850169 8.952158 12.892376 11.250295 12.378760 13.821559 13.058030 13.443878 11.209510 12.279226 10.565621 10.992740 8.176975 6.922189 7.913524 10.083124 4.567485 5.933311 4.952479 2.463012 4.295240 0.000000 12.284758 9.579888 10.471226 11.034907 10.686074 13.009263 11.847673 10.443589 13.513448 14.223776 12.762591 8.202964 10.260412 7.601337 7.600724 11.126057 5.387204 6.226296 6.233761 3.902859 3.402211 3.402081 2.156285 2.156154 1.084526 11.805317 10.260434 14.451139 12.866278 13.796771 15.086865 14.087772 14.544197 12.453075 13.738748 12.098383 12.107511 9.977026 8.304489 8.341075 11.671066 5.979555 5.992337 4.291604 4.291560 2.486038 2.485724 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5644313 0.0905688 0.0862347 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= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03947913250 -1091.03947913 1 1.086280416810e+03 -6.793699825660e+03 2.488667683710e+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. PT659.700S Thu Jul 8 06:39:18 2021 GINC-CIBELES21 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0394791 RMSD=2.288e-09 Dipole=0.2804128,0.312981,1.7600567 Quadrupole=5.6834776,-8.3922188,2.7087412,-3.3499117,-8.385082,1.3544146 PG=C01 [X(C20H23N3O2)] 0 -3.6629120963 -1.498157415 -1.2411705248 0 -1.0483591522 -1.2188152772 -0.337536271 0 -2.1037195386 0.8875234638 -0.3355990604 0 -2.4980017454 1.0540321835 -1.6292969384 0 -1.9982324228 3.043904089 -0.6948986004 0 -4.6064379722 -0.6654426396 0.9000905426 0 -3.3727398904 -1.230986589 0.1294176474 0 -2.0594825032 -0.4367126996 0.2775000734 0 -5.1766946627 0.614436583 0.2637978505 0 -5.6905980675 -1.7607181705 0.8554296446 0 -4.2386879807 -0.3975496095 2.3705778637 0 0.280743037 -0.8804385258 -0.1719762437 0 -1.8075805017 2.0882164198 0.199883887 0 0.7787578493 -0.111885338 0.8795031037 0 1.1543055752 -1.4017578732 -1.1276881859 0 -2.4196594415 2.3607301944 -1.7957839324 0 3.0463727035 -0.3874401937 0.0199187825 0 2.1493494777 0.1278709112 0.9639475978 0 2.5180061865 -1.1613505406 -1.0267830828 0 4.5038021859 -0.1257128771 0.1233564638 0 5.4395219137 -1.1258879472 -0.1860574409 0 4.9843474062 1.1276298974 0.5356898231 0 6.8076192006 -0.8816498471 -0.0852222363 0 6.352430849 1.3709229582 0.638488444 0 7.2710328452 0.3675962286 0.3284915596 0 -3.1410683643 -2.2024664616 0.5766820011 0 -1.8485501472 -0.2775474567 1.3335829215 0 -6.1069296145 0.888273213 0.7706364085 0 -4.4982393963 1.4649796993 0.3511496109 0 -5.4081829988 0.4651131344 -0.7936294871 0 -6.5886227733 -1.4237548847 1.3815310047 0 -5.3431630066 -2.6808249104 1.3369527322 0 -5.9698861628 -2.0002425709 -0.1731185818 0 -3.7440859728 -1.2629608365 2.8244547597 0 -5.1451931605 -0.1933053937 2.9476466941 0 -3.5829902938 0.4706371259 2.4824949155 0 -3.5123321527 -0.6854384394 -1.7525719922 0 -1.4703370209 2.2079797261 1.2172219503 0 0.1281353488 0.291106533 1.6434623772 0 0.748624881 -1.9861808423 -1.9453380179 0 -2.6718976716 2.8333465557 -2.7327287124 0 2.5222875629 0.7108604516 1.7984594264 0 3.1782999816 -1.5599562031 -1.7886061444 0 5.0942853337 -2.1084049978 -0.4884920341 0 4.2828460778 1.9240575005 0.7582981485 0 7.5122400211 -1.6716923671 -0.3222880208 0 6.7011350422 2.3490116525 0.9525209066 0 8.3358651564 0.5574222356 0.4078302845 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/CONF61/ #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 CONF61 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 2127.7690223086 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 -0.0536418292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.780373 0.000000 2.990420 2.355940 0.000000 2.832195 2.989305 1.362658 0.000000 4.868254 4.381865 2.188653 2.254431 0.000000 2.483678 3.807606 3.194093 3.714821 4.806868 0.000000 1.426216 2.370852 2.512914 3.013230 4.565464 1.560701 0.000000 2.450308 1.418564 1.459948 2.459775 3.614416 2.631904 1.541896 0.000000 3.003252 4.556925 3.142774 3.309448 4.113883 1.538880 2.584163 3.289698 0.000000 2.928512 4.823609 4.614914 4.928423 6.254716 1.541761 2.485996 3.907940 2.501097 0.000000 3.819369 4.264570 3.678709 4.597399 5.124489 1.539266 2.543085 3.021828 2.518431 2.502388 0.000000 4.132453 1.381456 2.972898 3.686107 4.568111 5.008002 3.682616 2.423959 5.675225 6.122693 5.207977 0.000000 4.287303 3.435360 1.347629 2.211814 1.322998 3.988299 3.670395 2.538650 3.677913 5.506529 4.098930 3.648601 0.000000 5.113457 2.458625 3.283895 4.288426 4.488811 5.413611 4.364625 2.919508 6.031090 6.676211 5.242106 1.394382 3.462871 0.000000 4.819518 2.347241 4.059919 4.429657 5.467149 6.151440 4.701449 3.637898 6.788434 7.135427 6.506203 1.395805 4.766040 2.415290 0.000000 4.091978 4.101231 2.098165 1.319589 1.362452 4.605156 4.185116 3.500560 3.859101 5.891885 5.317475 4.520409 2.105135 4.847769 5.232198 0.000000 6.916541 4.193541 5.317459 5.961363 6.142730 7.708275 6.475227 5.112586 8.287465 8.883616 7.654921 2.815773 5.451800 2.440675 2.434288 6.381749 0.000000 6.425644 3.705774 4.511595 5.401904 5.334553 6.802506 5.747730 4.301655 7.375492 8.064944 6.562141 2.408049 4.481522 1.393964 2.775755 5.785985 1.400495 0.000000 6.193799 3.632812 5.102545 5.516455 6.179864 7.397058 6.003544 4.814526 8.001715 8.442935 7.601208 2.411421 5.547531 2.785730 1.388401 6.113670 1.404882 2.400210 0.000000 8.392899 5.677481 6.700495 7.313607 7.279593 9.159208 7.953715 6.572457 9.709766 10.350602 9.030783 4.300123 6.688863 3.801040 3.796384 7.602619 1.484352 2.512836 2.517688 0.000000 9.170941 6.490314 7.808757 8.356990 8.542030 10.114991 8.818533 7.544860 10.767319 11.196753 10.036663 5.164634 7.937248 4.887366 4.396118 8.747254 2.512945 3.704006 3.040285 1.404158 0.000000 9.210162 6.531606 7.145452 7.789617 7.344581 9.763763 8.693045 7.220067 10.177626 11.063419 9.526666 5.163044 6.867734 4.397907 4.881992 7.859747 2.513405 3.036468 3.709932 1.404212 2.409657 0.000000 10.552172 7.867257 9.088708 9.629414 9.660471 11.458547 10.188612 8.885664 12.082378 12.564355 11.326350 6.527453 9.117185 6.153893 5.772106 9.928833 3.795033 4.880509 4.400631 2.433623 1.393381 2.783354 0.000000 10.586399 7.901333 8.525784 9.141850 8.620346 11.149530 10.080081 8.611512 11.559991 12.445432 10.876554 6.526168 8.203211 5.772576 6.150418 9.157236 3.795325 4.395110 4.887571 2.433661 2.783405 1.393345 2.409365 0.000000 11.202501 8.495445 9.412615 9.986900 9.702022 11.936005 10.764989 9.365257 12.450343 13.145770 11.714488 7.118442 9.241120 6.533234 6.531878 10.119024 4.302679 5.166518 5.173559 2.818333 2.418613 2.418577 1.395180 1.395203 0.000000 2.018158 2.486523 3.384729 3.985557 5.517916 2.148102 1.094299 2.092182 3.489500 2.602488 2.771382 3.743934 4.508894 4.452782 4.690016 5.193437 6.472151 5.793873 5.973286 7.934888 8.681435 8.781435 10.057786 10.143937 10.727473 0.000000 3.378040 2.078204 2.051504 3.312635 3.894763 2.818568 2.163843 1.088640 3.607856 4.146053 2.608164 2.676579 2.623698 2.671400 4.042134 4.132749 5.069325 4.035368 5.041751 6.468391 7.492996 7.021371 8.792452 8.393849 9.197457 2.439019 0.000000 3.964296 5.590796 4.153246 4.337225 4.865792 2.163855 3.518269 4.287260 1.094170 2.682849 2.775514 6.694716 4.500003 6.958797 7.846873 4.727643 9.272215 8.293475 9.045507 10.678706 11.759790 11.096347 13.063334 12.469406 13.395390 4.287963 4.450825 0.000000 3.466040 4.424784 2.557109 2.844644 3.136440 2.202667 2.929872 3.093444 1.091492 3.475794 2.759433 5.349142 2.766035 5.532844 6.508180 3.119645 7.775754 6.808364 7.617349 9.144340 10.283982 9.490380 11.555065 10.854882 11.820344 3.917006 3.320004 1.759671 0.000000 2.664713 4.695924 3.362693 3.084529 4.276409 2.188524 2.805673 3.629656 1.092720 2.784507 3.481970 5.878847 4.072576 6.435102 6.831036 3.678172 8.536288 7.766538 8.094703 9.971830 10.980580 10.498129 12.310217 11.882066 12.729147 3.759460 4.212786 1.764721 1.771511 0.000000 3.929870 5.804456 5.329625 5.651344 6.733737 2.176207 3.456422 4.765107 2.719760 1.093972 2.748364 7.063764 6.048851 7.500089 8.139386 6.465131 9.785759 8.884485 9.423350 11.238764 12.133521 11.881021 13.487199 13.260211 14.014560 3.624887 4.876923 2.439405 3.711627 3.113291 0.000000 3.296766 4.835982 5.101425 5.553624 6.934660 2.189835 2.728138 4.115949 3.469600 1.095067 2.738903 6.094799 6.044586 6.654820 7.065944 6.616509 8.796505 8.010346 8.348295 10.245201 11.000167 11.036477 12.365319 12.397235 13.016444 2.378247 4.241235 3.693578 4.344353 3.800070 1.770136 0.000000 2.591323 4.985889 4.828337 4.847992 6.441250 2.189169 2.725519 4.235439 2.767055 1.092376 3.469303 6.350144 5.846316 7.086473 7.212731 5.852797 9.161404 8.470170 8.571861 10.644243 11.442869 11.414080 12.826676 12.800897 13.460320 2.933480 4.714153 3.041871 3.801101 2.603560 1.769776 1.770957 0.000000 4.073232 4.155368 4.159486 5.172725 5.829489 2.191770 2.720688 3.163472 3.483382 2.813136 1.095250 5.032313 4.676410 5.056078 6.295470 6.019290 7.398803 6.334705 7.352289 8.753109 9.665435 9.334823 10.952173 10.660931 11.411459 2.509738 2.605148 3.798553 3.758676 4.341197 3.193630 2.603853 3.805682 0.000000 4.630981 5.350528 4.604178 5.432484 5.800950 2.169253 3.487232 4.087853 2.802942 2.670510 1.093835 6.296426 4.888272 6.275113 7.599500 6.037530 8.701209 7.566278 8.686647 10.054069 11.078177 10.496190 12.350783 11.831077 12.701860 3.697934 3.671533 2.614216 3.148056 3.807864 2.459718 2.970064 3.699232 1.767043 0.000000 4.212864 4.151046 3.209936 4.292363 4.385087 2.200483 2.911477 2.829552 2.735542 3.473946 1.093715 4.878530 3.313451 4.683349 6.243497 4.819695 7.123835 5.939966 7.224996 8.444962 9.543364 8.810276 10.788263 10.145120 11.066172 3.312537 2.210896 3.078173 2.523694 3.750247 3.719499 3.787108 4.342212 1.774331 1.760018 0.000000 0.971966 2.891017 2.542875 2.017380 4.161630 2.869510 1.964432 2.508751 2.919850 3.564091 4.196527 4.113846 3.796238 5.066580 4.762468 3.236502 6.800525 6.332108 6.092474 8.251716 9.098552 8.984260 10.455618 10.356609 11.032709 2.804396 3.529716 3.946528 3.165747 2.416111 4.453232 4.108366 3.203585 4.619136 5.000049 4.390592 0.000000 4.958481 3.786590 2.134486 3.238882 2.152591 4.265238 4.077860 2.867851 4.145538 5.804486 3.972755 3.812411 1.078449 3.248731 5.041583 3.162712 5.345129 4.182479 5.682854 6.506382 7.799360 6.579863 8.931222 7.888681 8.977104 4.759587 2.516829 4.841390 3.235788 4.752656 6.278005 6.238071 6.315705 4.449782 4.718592 3.013732 4.621827 0.000000 5.088675 2.754698 3.041969 4.264927 4.191332 4.887103 4.106729 2.679785 5.490832 6.220019 4.480189 2.166016 3.010070 1.081363 3.405597 4.754263 3.407701 2.138619 3.866694 4.650905 5.793604 5.050715 6.998515 6.396705 7.263331 4.247778 2.080067 6.324118 4.944835 6.051489 6.937161 6.233894 6.762848 4.336354 5.453764 3.809024 5.073430 2.532034 0.000000 4.493960 2.530421 4.357213 4.459076 5.866053 6.206248 4.675530 3.902221 6.837610 7.025576 6.784111 2.141586 5.266581 3.390224 1.083826 5.381081 3.420212 3.859428 2.157498 4.673563 5.083275 5.813146 6.433617 7.024881 7.297422 4.640806 4.518414 7.914394 6.686849 6.726185 8.075864 6.954556 6.948334 6.592300 7.867197 6.663674 4.459243 5.702329 4.295408 0.000000 4.687087 4.979241 3.139313 2.100895 2.156597 5.401976 5.020146 4.486626 4.491853 6.564515 6.239973 5.391451 3.146821 5.799106 5.928920 1.079285 7.116822 6.650522 6.767788 8.270666 9.378497 8.497654 10.520063 9.743834 10.691719 6.044149 5.185601 5.277909 3.836438 4.105593 7.098646 7.355546 6.386855 6.986531 6.895250 5.797503 3.748184 4.175756 5.783962 5.962198 0.000000 7.237113 4.586463 5.097583 6.088562 5.665247 7.315737 6.427116 4.962143 7.851039 8.628412 6.875077 3.382214 4.816670 2.135717 3.859646 6.329573 2.155026 1.084145 3.389275 2.726211 3.977714 2.798218 4.944534 4.056009 4.982892 6.484891 4.505251 8.692024 7.207718 8.346956 9.366915 8.577985 9.129853 6.649517 7.805665 6.148173 7.139756 4.303516 2.435607 4.943271 7.212224 0.000000 6.863358 4.481811 6.000093 6.251297 7.013431 8.284406 6.833971 5.741501 8.873910 9.256813 8.582640 3.386897 6.490166 3.869563 2.135039 6.834397 2.159389 3.388813 1.084089 2.733059 2.805299 3.985885 4.066150 4.955396 4.994800 6.778040 6.054904 9.937758 8.523969 8.877983 10.269426 9.145534 9.300159 8.323939 9.673694 8.251101 6.747639 6.696430 4.950660 2.471751 7.376808 4.295812 0.000000 8.810643 6.208562 7.798092 8.303329 8.768848 9.905268 8.534764 7.386318 10.652363 10.873855 9.909879 4.977778 8.106864 4.947856 4.053562 8.839771 2.722893 3.972802 2.797121 2.157336 1.084433 3.396021 2.145476 3.867653 3.396509 8.304486 7.407764 11.663306 10.270862 10.817483 11.851417 10.611326 11.069194 9.476666 10.969119 9.527504 8.814567 8.039584 5.913166 4.584987 9.474761 4.448997 2.379515 0.000000 8.879443 6.284923 6.561954 7.241371 6.543530 9.259859 8.304083 6.784507 9.562560 10.632807 8.978076 4.974680 6.118175 4.054428 4.940218 7.185931 2.723434 2.796495 3.977552 2.157204 3.395861 1.084415 3.867557 2.145575 3.396552 8.495628 6.540033 10.441285 8.802499 9.922351 11.392326 10.686432 11.017540 8.880187 9.907795 8.182705 8.595274 5.778437 4.551007 5.923709 7.834701 2.377677 4.454783 4.298101 0.000000 11.214209 8.572584 9.950701 10.456710 10.621901 12.221665 10.903259 9.669684 12.906547 13.255560 12.122676 7.276210 10.063232 7.015489 6.414426 10.820085 4.659440 5.801157 5.069431 3.411649 2.147701 3.868148 1.084831 3.394960 2.154157 10.704338 9.607806 13.900708 12.431567 13.104405 14.205591 13.001262 13.486954 11.695039 13.156318 11.643046 11.160627 9.904980 7.889344 6.962735 11.393957 5.922310 4.576637 2.462691 4.952380 0.000000 11.270602 8.628343 9.017797 9.641933 8.881208 11.702602 10.722726 9.217610 12.023557 13.055817 11.368123 7.274289 8.545918 6.413727 7.011623 9.525871 4.659957 5.064815 5.808516 3.411751 3.868198 2.147762 3.394911 1.084836 2.154113 10.850169 8.952158 12.892376 11.250295 12.378760 13.821559 13.058030 13.443878 11.209510 12.279226 10.565621 10.992740 8.176975 6.922189 7.913524 10.083124 4.567485 5.933311 4.952479 2.463012 4.295240 0.000000 12.284758 9.579888 10.471226 11.034907 10.686074 13.009263 11.847673 10.443589 13.513448 14.223776 12.762591 8.202964 10.260412 7.601337 7.600724 11.126057 5.387204 6.226296 6.233761 3.902859 3.402211 3.402081 2.156285 2.156154 1.084526 11.805317 10.260434 14.451139 12.866278 13.796771 15.086865 14.087772 14.544197 12.453075 13.738748 12.098383 12.107511 9.977026 8.304489 8.341075 11.671066 5.979555 5.992337 4.291604 4.291560 2.486038 2.485724 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5644313 0.0905688 0.0862347 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= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.15D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03947913250 -1091.03947913239 0.000000000101 -1091.03947913 2 1.086280416713e+03 -6.793699825720e+03 2.488667683868e+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 4.5933 269.93 0.7564 0.000 90 91 0.69930 -1090.87067933 2 Singlet-A 4.7017 263.70 0.0107 0.000 88 91 0.24481 90 92 0.64430 3 Singlet-A 4.8503 255.62 0.0067 0.000 88 91 0.12976 89 91 -0.32876 90 94 0.59752 4 Singlet-A 4.9064 252.70 0.0030 0.000 90 93 0.69866 5 Singlet-A 5.4626 226.97 0.0475 0.000 87 94 -0.20866 89 91 0.52155 90 92 -0.11145 90 94 0.29936 90 95 -0.21697 6 Singlet-A 5.5547 223.21 0.0056 0.000 88 91 0.14934 89 91 0.17330 90 95 0.60049 90 96 -0.22422 7 Singlet-A 5.6398 219.84 0.1038 0.000 87 92 -0.21803 88 91 0.57177 90 92 -0.21490 90 94 -0.16487 90 95 -0.13876 8 Singlet-A 5.6857 218.07 0.0117 0.000 87 91 0.49899 90 96 -0.10873 90 97 -0.45412 9 Singlet-A 5.8024 213.68 0.0111 0.000 89 92 0.67869 90 97 -0.13212 10 Singlet-A 5.8563 211.71 0.0012 0.000 87 91 0.15379 89 94 0.10868 90 95 0.19775 90 96 0.58934 90 99 -0.18017 PT36396.900S Thu Jul 8 07:17:20 2021 GINC-CIBELES21 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0394791 RMSD=4.056e-10 PG=C01 [X(C20H23N3O2)] 0 -3.6629120963 -1.498157415 -1.2411705248 0 -1.0483591522 -1.2188152772 -0.337536271 0 -2.1037195386 0.8875234638 -0.3355990604 0 -2.4980017454 1.0540321835 -1.6292969384 0 -1.9982324228 3.043904089 -0.6948986004 0 -4.6064379722 -0.6654426396 0.9000905426 0 -3.3727398904 -1.230986589 0.1294176474 0 -2.0594825032 -0.4367126996 0.2775000734 0 -5.1766946627 0.614436583 0.2637978505 0 -5.6905980675 -1.7607181705 0.8554296446 0 -4.2386879807 -0.3975496095 2.3705778637 0 0.280743037 -0.8804385258 -0.1719762437 0 -1.8075805017 2.0882164198 0.199883887 0 0.7787578493 -0.111885338 0.8795031037 0 1.1543055752 -1.4017578732 -1.1276881859 0 -2.4196594415 2.3607301944 -1.7957839324 0 3.0463727035 -0.3874401937 0.0199187825 0 2.1493494777 0.1278709112 0.9639475978 0 2.5180061865 -1.1613505406 -1.0267830828 0 4.5038021859 -0.1257128771 0.1233564638 0 5.4395219137 -1.1258879472 -0.1860574409 0 4.9843474062 1.1276298974 0.5356898231 0 6.8076192006 -0.8816498471 -0.0852222363 0 6.352430849 1.3709229582 0.638488444 0 7.2710328452 0.3675962286 0.3284915596 0 -3.1410683643 -2.2024664616 0.5766820011 0 -1.8485501472 -0.2775474567 1.3335829215 0 -6.1069296145 0.888273213 0.7706364085 0 -4.4982393963 1.4649796993 0.3511496109 0 -5.4081829988 0.4651131344 -0.7936294871 0 -6.5886227733 -1.4237548847 1.3815310047 0 -5.3431630066 -2.6808249104 1.3369527322 0 -5.9698861628 -2.0002425709 -0.1731185818 0 -3.7440859728 -1.2629608365 2.8244547597 0 -5.1451931605 -0.1933053937 2.9476466941 0 -3.5829902938 0.4706371259 2.4824949155 0 -3.5123321527 -0.6854384394 -1.7525719922 0 -1.4703370209 2.2079797261 1.2172219503 0 0.1281353488 0.291106533 1.6434623772 0 0.748624881 -1.9861808423 -1.9453380179 0 -2.6718976716 2.8333465557 -2.7327287124 0 2.5222875629 0.7108604516 1.7984594264 0 3.1782999816 -1.5599562031 -1.7886061444 0 5.0942853337 -2.1084049978 -0.4884920341 0 4.2828460778 1.9240575005 0.7582981485 0 7.5122400211 -1.6716923671 -0.3222880208 0 6.7011350422 2.3490116525 0.9525209066 0 8.3358651564 0.5574222356 0.4078302845 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/CONF61/ #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 CONF61 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 2127.7690223086 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 -0.0536418292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.780373 0.000000 2.990420 2.355940 0.000000 2.832195 2.989305 1.362658 0.000000 4.868254 4.381865 2.188653 2.254431 0.000000 2.483678 3.807606 3.194093 3.714821 4.806868 0.000000 1.426216 2.370852 2.512914 3.013230 4.565464 1.560701 0.000000 2.450308 1.418564 1.459948 2.459775 3.614416 2.631904 1.541896 0.000000 3.003252 4.556925 3.142774 3.309448 4.113883 1.538880 2.584163 3.289698 0.000000 2.928512 4.823609 4.614914 4.928423 6.254716 1.541761 2.485996 3.907940 2.501097 0.000000 3.819369 4.264570 3.678709 4.597399 5.124489 1.539266 2.543085 3.021828 2.518431 2.502388 0.000000 4.132453 1.381456 2.972898 3.686107 4.568111 5.008002 3.682616 2.423959 5.675225 6.122693 5.207977 0.000000 4.287303 3.435360 1.347629 2.211814 1.322998 3.988299 3.670395 2.538650 3.677913 5.506529 4.098930 3.648601 0.000000 5.113457 2.458625 3.283895 4.288426 4.488811 5.413611 4.364625 2.919508 6.031090 6.676211 5.242106 1.394382 3.462871 0.000000 4.819518 2.347241 4.059919 4.429657 5.467149 6.151440 4.701449 3.637898 6.788434 7.135427 6.506203 1.395805 4.766040 2.415290 0.000000 4.091978 4.101231 2.098165 1.319589 1.362452 4.605156 4.185116 3.500560 3.859101 5.891885 5.317475 4.520409 2.105135 4.847769 5.232198 0.000000 6.916541 4.193541 5.317459 5.961363 6.142730 7.708275 6.475227 5.112586 8.287465 8.883616 7.654921 2.815773 5.451800 2.440675 2.434288 6.381749 0.000000 6.425644 3.705774 4.511595 5.401904 5.334553 6.802506 5.747730 4.301655 7.375492 8.064944 6.562141 2.408049 4.481522 1.393964 2.775755 5.785985 1.400495 0.000000 6.193799 3.632812 5.102545 5.516455 6.179864 7.397058 6.003544 4.814526 8.001715 8.442935 7.601208 2.411421 5.547531 2.785730 1.388401 6.113670 1.404882 2.400210 0.000000 8.392899 5.677481 6.700495 7.313607 7.279593 9.159208 7.953715 6.572457 9.709766 10.350602 9.030783 4.300123 6.688863 3.801040 3.796384 7.602619 1.484352 2.512836 2.517688 0.000000 9.170941 6.490314 7.808757 8.356990 8.542030 10.114991 8.818533 7.544860 10.767319 11.196753 10.036663 5.164634 7.937248 4.887366 4.396118 8.747254 2.512945 3.704006 3.040285 1.404158 0.000000 9.210162 6.531606 7.145452 7.789617 7.344581 9.763763 8.693045 7.220067 10.177626 11.063419 9.526666 5.163044 6.867734 4.397907 4.881992 7.859747 2.513405 3.036468 3.709932 1.404212 2.409657 0.000000 10.552172 7.867257 9.088708 9.629414 9.660471 11.458547 10.188612 8.885664 12.082378 12.564355 11.326350 6.527453 9.117185 6.153893 5.772106 9.928833 3.795033 4.880509 4.400631 2.433623 1.393381 2.783354 0.000000 10.586399 7.901333 8.525784 9.141850 8.620346 11.149530 10.080081 8.611512 11.559991 12.445432 10.876554 6.526168 8.203211 5.772576 6.150418 9.157236 3.795325 4.395110 4.887571 2.433661 2.783405 1.393345 2.409365 0.000000 11.202501 8.495445 9.412615 9.986900 9.702022 11.936005 10.764989 9.365257 12.450343 13.145770 11.714488 7.118442 9.241120 6.533234 6.531878 10.119024 4.302679 5.166518 5.173559 2.818333 2.418613 2.418577 1.395180 1.395203 0.000000 2.018158 2.486523 3.384729 3.985557 5.517916 2.148102 1.094299 2.092182 3.489500 2.602488 2.771382 3.743934 4.508894 4.452782 4.690016 5.193437 6.472151 5.793873 5.973286 7.934888 8.681435 8.781435 10.057786 10.143937 10.727473 0.000000 3.378040 2.078204 2.051504 3.312635 3.894763 2.818568 2.163843 1.088640 3.607856 4.146053 2.608164 2.676579 2.623698 2.671400 4.042134 4.132749 5.069325 4.035368 5.041751 6.468391 7.492996 7.021371 8.792452 8.393849 9.197457 2.439019 0.000000 3.964296 5.590796 4.153246 4.337225 4.865792 2.163855 3.518269 4.287260 1.094170 2.682849 2.775514 6.694716 4.500003 6.958797 7.846873 4.727643 9.272215 8.293475 9.045507 10.678706 11.759790 11.096347 13.063334 12.469406 13.395390 4.287963 4.450825 0.000000 3.466040 4.424784 2.557109 2.844644 3.136440 2.202667 2.929872 3.093444 1.091492 3.475794 2.759433 5.349142 2.766035 5.532844 6.508180 3.119645 7.775754 6.808364 7.617349 9.144340 10.283982 9.490380 11.555065 10.854882 11.820344 3.917006 3.320004 1.759671 0.000000 2.664713 4.695924 3.362693 3.084529 4.276409 2.188524 2.805673 3.629656 1.092720 2.784507 3.481970 5.878847 4.072576 6.435102 6.831036 3.678172 8.536288 7.766538 8.094703 9.971830 10.980580 10.498129 12.310217 11.882066 12.729147 3.759460 4.212786 1.764721 1.771511 0.000000 3.929870 5.804456 5.329625 5.651344 6.733737 2.176207 3.456422 4.765107 2.719760 1.093972 2.748364 7.063764 6.048851 7.500089 8.139386 6.465131 9.785759 8.884485 9.423350 11.238764 12.133521 11.881021 13.487199 13.260211 14.014560 3.624887 4.876923 2.439405 3.711627 3.113291 0.000000 3.296766 4.835982 5.101425 5.553624 6.934660 2.189835 2.728138 4.115949 3.469600 1.095067 2.738903 6.094799 6.044586 6.654820 7.065944 6.616509 8.796505 8.010346 8.348295 10.245201 11.000167 11.036477 12.365319 12.397235 13.016444 2.378247 4.241235 3.693578 4.344353 3.800070 1.770136 0.000000 2.591323 4.985889 4.828337 4.847992 6.441250 2.189169 2.725519 4.235439 2.767055 1.092376 3.469303 6.350144 5.846316 7.086473 7.212731 5.852797 9.161404 8.470170 8.571861 10.644243 11.442869 11.414080 12.826676 12.800897 13.460320 2.933480 4.714153 3.041871 3.801101 2.603560 1.769776 1.770957 0.000000 4.073232 4.155368 4.159486 5.172725 5.829489 2.191770 2.720688 3.163472 3.483382 2.813136 1.095250 5.032313 4.676410 5.056078 6.295470 6.019290 7.398803 6.334705 7.352289 8.753109 9.665435 9.334823 10.952173 10.660931 11.411459 2.509738 2.605148 3.798553 3.758676 4.341197 3.193630 2.603853 3.805682 0.000000 4.630981 5.350528 4.604178 5.432484 5.800950 2.169253 3.487232 4.087853 2.802942 2.670510 1.093835 6.296426 4.888272 6.275113 7.599500 6.037530 8.701209 7.566278 8.686647 10.054069 11.078177 10.496190 12.350783 11.831077 12.701860 3.697934 3.671533 2.614216 3.148056 3.807864 2.459718 2.970064 3.699232 1.767043 0.000000 4.212864 4.151046 3.209936 4.292363 4.385087 2.200483 2.911477 2.829552 2.735542 3.473946 1.093715 4.878530 3.313451 4.683349 6.243497 4.819695 7.123835 5.939966 7.224996 8.444962 9.543364 8.810276 10.788263 10.145120 11.066172 3.312537 2.210896 3.078173 2.523694 3.750247 3.719499 3.787108 4.342212 1.774331 1.760018 0.000000 0.971966 2.891017 2.542875 2.017380 4.161630 2.869510 1.964432 2.508751 2.919850 3.564091 4.196527 4.113846 3.796238 5.066580 4.762468 3.236502 6.800525 6.332108 6.092474 8.251716 9.098552 8.984260 10.455618 10.356609 11.032709 2.804396 3.529716 3.946528 3.165747 2.416111 4.453232 4.108366 3.203585 4.619136 5.000049 4.390592 0.000000 4.958481 3.786590 2.134486 3.238882 2.152591 4.265238 4.077860 2.867851 4.145538 5.804486 3.972755 3.812411 1.078449 3.248731 5.041583 3.162712 5.345129 4.182479 5.682854 6.506382 7.799360 6.579863 8.931222 7.888681 8.977104 4.759587 2.516829 4.841390 3.235788 4.752656 6.278005 6.238071 6.315705 4.449782 4.718592 3.013732 4.621827 0.000000 5.088675 2.754698 3.041969 4.264927 4.191332 4.887103 4.106729 2.679785 5.490832 6.220019 4.480189 2.166016 3.010070 1.081363 3.405597 4.754263 3.407701 2.138619 3.866694 4.650905 5.793604 5.050715 6.998515 6.396705 7.263331 4.247778 2.080067 6.324118 4.944835 6.051489 6.937161 6.233894 6.762848 4.336354 5.453764 3.809024 5.073430 2.532034 0.000000 4.493960 2.530421 4.357213 4.459076 5.866053 6.206248 4.675530 3.902221 6.837610 7.025576 6.784111 2.141586 5.266581 3.390224 1.083826 5.381081 3.420212 3.859428 2.157498 4.673563 5.083275 5.813146 6.433617 7.024881 7.297422 4.640806 4.518414 7.914394 6.686849 6.726185 8.075864 6.954556 6.948334 6.592300 7.867197 6.663674 4.459243 5.702329 4.295408 0.000000 4.687087 4.979241 3.139313 2.100895 2.156597 5.401976 5.020146 4.486626 4.491853 6.564515 6.239973 5.391451 3.146821 5.799106 5.928920 1.079285 7.116822 6.650522 6.767788 8.270666 9.378497 8.497654 10.520063 9.743834 10.691719 6.044149 5.185601 5.277909 3.836438 4.105593 7.098646 7.355546 6.386855 6.986531 6.895250 5.797503 3.748184 4.175756 5.783962 5.962198 0.000000 7.237113 4.586463 5.097583 6.088562 5.665247 7.315737 6.427116 4.962143 7.851039 8.628412 6.875077 3.382214 4.816670 2.135717 3.859646 6.329573 2.155026 1.084145 3.389275 2.726211 3.977714 2.798218 4.944534 4.056009 4.982892 6.484891 4.505251 8.692024 7.207718 8.346956 9.366915 8.577985 9.129853 6.649517 7.805665 6.148173 7.139756 4.303516 2.435607 4.943271 7.212224 0.000000 6.863358 4.481811 6.000093 6.251297 7.013431 8.284406 6.833971 5.741501 8.873910 9.256813 8.582640 3.386897 6.490166 3.869563 2.135039 6.834397 2.159389 3.388813 1.084089 2.733059 2.805299 3.985885 4.066150 4.955396 4.994800 6.778040 6.054904 9.937758 8.523969 8.877983 10.269426 9.145534 9.300159 8.323939 9.673694 8.251101 6.747639 6.696430 4.950660 2.471751 7.376808 4.295812 0.000000 8.810643 6.208562 7.798092 8.303329 8.768848 9.905268 8.534764 7.386318 10.652363 10.873855 9.909879 4.977778 8.106864 4.947856 4.053562 8.839771 2.722893 3.972802 2.797121 2.157336 1.084433 3.396021 2.145476 3.867653 3.396509 8.304486 7.407764 11.663306 10.270862 10.817483 11.851417 10.611326 11.069194 9.476666 10.969119 9.527504 8.814567 8.039584 5.913166 4.584987 9.474761 4.448997 2.379515 0.000000 8.879443 6.284923 6.561954 7.241371 6.543530 9.259859 8.304083 6.784507 9.562560 10.632807 8.978076 4.974680 6.118175 4.054428 4.940218 7.185931 2.723434 2.796495 3.977552 2.157204 3.395861 1.084415 3.867557 2.145575 3.396552 8.495628 6.540033 10.441285 8.802499 9.922351 11.392326 10.686432 11.017540 8.880187 9.907795 8.182705 8.595274 5.778437 4.551007 5.923709 7.834701 2.377677 4.454783 4.298101 0.000000 11.214209 8.572584 9.950701 10.456710 10.621901 12.221665 10.903259 9.669684 12.906547 13.255560 12.122676 7.276210 10.063232 7.015489 6.414426 10.820085 4.659440 5.801157 5.069431 3.411649 2.147701 3.868148 1.084831 3.394960 2.154157 10.704338 9.607806 13.900708 12.431567 13.104405 14.205591 13.001262 13.486954 11.695039 13.156318 11.643046 11.160627 9.904980 7.889344 6.962735 11.393957 5.922310 4.576637 2.462691 4.952380 0.000000 11.270602 8.628343 9.017797 9.641933 8.881208 11.702602 10.722726 9.217610 12.023557 13.055817 11.368123 7.274289 8.545918 6.413727 7.011623 9.525871 4.659957 5.064815 5.808516 3.411751 3.868198 2.147762 3.394911 1.084836 2.154113 10.850169 8.952158 12.892376 11.250295 12.378760 13.821559 13.058030 13.443878 11.209510 12.279226 10.565621 10.992740 8.176975 6.922189 7.913524 10.083124 4.567485 5.933311 4.952479 2.463012 4.295240 0.000000 12.284758 9.579888 10.471226 11.034907 10.686074 13.009263 11.847673 10.443589 13.513448 14.223776 12.762591 8.202964 10.260412 7.601337 7.600724 11.126057 5.387204 6.226296 6.233761 3.902859 3.402211 3.402081 2.156285 2.156154 1.084526 11.805317 10.260434 14.451139 12.866278 13.796771 15.086865 14.087772 14.544197 12.453075 13.738748 12.098383 12.107511 9.977026 8.304489 8.341075 11.671066 5.979555 5.992337 4.291604 4.291560 2.486038 2.485724 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5644313 0.0905688 0.0862347 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= 1.31D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.11D-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 -1091.04605523359 -1091.11268613051 -0.066630896920 -1091.11271023332 -0.000024102809 -1091.11296392874 -0.000253695418 -1091.11299646899 -0.000032540248 -1091.11300156828 -0.000005099295 -1091.11300184800 -0.000000279719 -1091.11300188717 -0.000000039168 -1091.11300188884 -0.000000001670 -1091.11300188907 -0.000000000228 -1091.11300188895 0.000000000114 -1091.11300189 11 1.085941591721e+03 -6.793778716546e+03 2.489011876929e+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. PT25665S Thu Jul 8 07:44:08 2021 GINC-CIBELES21 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1130019 RMSD=5.636e-09 Dipole=0.2487247,0.2640237,1.7045043 Quadrupole=5.2215298,-8.0348697,2.8133399,-3.0950798,-8.1046887,1.3271719 PG=C01 [X(C20H23N3O2)] 0 -3.6629120963 -1.498157415 -1.2411705248 0 -1.0483591522 -1.2188152772 -0.337536271 0 -2.1037195386 0.8875234638 -0.3355990604 0 -2.4980017454 1.0540321835 -1.6292969384 0 -1.9982324228 3.043904089 -0.6948986004 0 -4.6064379722 -0.6654426396 0.9000905426 0 -3.3727398904 -1.230986589 0.1294176474 0 -2.0594825032 -0.4367126996 0.2775000734 0 -5.1766946627 0.614436583 0.2637978505 0 -5.6905980675 -1.7607181705 0.8554296446 0 -4.2386879807 -0.3975496095 2.3705778637 0 0.280743037 -0.8804385258 -0.1719762437 0 -1.8075805017 2.0882164198 0.199883887 0 0.7787578493 -0.111885338 0.8795031037 0 1.1543055752 -1.4017578732 -1.1276881859 0 -2.4196594415 2.3607301944 -1.7957839324 0 3.0463727035 -0.3874401937 0.0199187825 0 2.1493494777 0.1278709112 0.9639475978 0 2.5180061865 -1.1613505406 -1.0267830828 0 4.5038021859 -0.1257128771 0.1233564638 0 5.4395219137 -1.1258879472 -0.1860574409 0 4.9843474062 1.1276298974 0.5356898231 0 6.8076192006 -0.8816498471 -0.0852222363 0 6.352430849 1.3709229582 0.638488444 0 7.2710328452 0.3675962286 0.3284915596 0 -3.1410683643 -2.2024664616 0.5766820011 0 -1.8485501472 -0.2775474567 1.3335829215 0 -6.1069296145 0.888273213 0.7706364085 0 -4.4982393963 1.4649796993 0.3511496109 0 -5.4081829988 0.4651131344 -0.7936294871 0 -6.5886227733 -1.4237548847 1.3815310047 0 -5.3431630066 -2.6808249104 1.3369527322 0 -5.9698861628 -2.0002425709 -0.1731185818 0 -3.7440859728 -1.2629608365 2.8244547597 0 -5.1451931605 -0.1933053937 2.9476466941 0 -3.5829902938 0.4706371259 2.4824949155 0 -3.5123321527 -0.6854384394 -1.7525719922 0 -1.4703370209 2.2079797261 1.2172219503 0 0.1281353488 0.291106533 1.6434623772 0 0.748624881 -1.9861808423 -1.9453380179 0 -2.6718976716 2.8333465557 -2.7327287124 0 2.5222875629 0.7108604516 1.7984594264 0 3.1782999816 -1.5599562031 -1.7886061444 0 5.0942853337 -2.1084049978 -0.4884920341 0 4.2828460778 1.9240575005 0.7582981485 0 7.5122400211 -1.6716923671 -0.3222880208 0 6.7011350422 2.3490116525 0.9525209066 0 8.3358651564 0.5574222356 0.4078302845