Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization ipconazole_RRR CONF42 gas EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615774/Gau-14374.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615774/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF42/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 ipconazole_RRR CONF42 gas 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7288 1.4045 0.9681 1.336 1.4493 1.3376 1.3132 1.3108 1.3447 1.5392 1.5471 1.5335 1.5435 1.5391 1.0976 1.5322 1.5388 1.0948 1.5416 1.0893 1.0911 1.0905 1.0889 1.5269 1.5289 1.0972 1.0898 1.0921 1.5025 1.0934 1.0926 1.0915 1.0853 1.0912 1.0923 1.0909 1.0918 1.3898 1.3927 1.0795 1.387 1.0836 1.3843 1.0846 1.384 1.0812 1.3866 1.0812 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.0059 121.1452 109.1942 129.6315 103.1243 102.6997 108.5284 109.2455 109.6918 102.3934 111.8258 114.8125 104.0554 118.2405 104.9939 116.5137 107.0724 104.976 101.3692 114.8126 109.9668 111.7642 111.141 107.7459 106.283 111.7452 110.5166 110.448 111.6627 106.2698 105.4113 112.2401 109.6391 112.9048 110.1493 106.52 116.1421 109.2385 107.36 109.4142 107.3169 106.9634 112.163 107.053 108.8917 111.5697 109.5426 107.4626 112.0379 110.5575 110.4727 109.3302 108.0198 106.2227 109.5984 112.5238 111.5996 108.153 106.6954 108.0441 111.2094 111.1127 111.9235 107.1996 107.6058 107.5678 121.6389 120.2792 118.07 110.4745 123.1418 126.3836 121.4285 119.6055 118.9656 121.3536 119.7228 118.9224 119.2414 120.4752 120.2834 119.3081 120.4682 120.2234 114.5072 121.9105 123.5822 119.7326 119.6704 120.5967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 176.2179 -72.8806 53.7782 -178.1287 0.0861 49.2548 171.9497 -72.1551 -128.5559 -5.861 110.0341 -0.0709 179.8233 177.9452 -2.1606 -0.0767 179.937 0.0222 -179.8678 0.0358 -179.9781 77.9556 -53.1033 -169.6883 -37.4851 -168.544 74.871 -160.9101 68.031 -48.554 -69.56 169.8002 48.1156 45.3588 -75.281 163.0344 166.7557 46.1159 -75.5687 -70.6673 169.2319 50.3683 168.8747 48.7738 -70.0897 52.7792 -67.3216 173.8148 15.2339 -105.3198 136.5607 147.3014 26.7477 -91.3718 -95.6136 143.8327 25.7132 74.2327 -161.4719 -45.8224 -50.9388 73.3566 -170.9939 -169.1727 -44.8774 70.7722 -35.8962 -159.1867 82.6427 86.8682 -36.4223 -154.5929 -152.7169 83.9926 -34.178 -173.4066 64.3716 -52.9188 71.8576 -50.3642 -167.6546 -50.5214 -172.7432 69.9664 13.0583 135.9246 -105.1386 134.4458 -102.6879 16.2489 -107.5317 15.3346 134.2714 -176.5881 -56.2117 65.4458 59.207 179.5834 -58.7591 -56.5098 63.8667 -174.4759 -63.6702 176.9991 56.7223 64.4847 -54.846 -175.1228 -179.5733 61.096 -59.1809 -103.6239 75.0953 19.2951 -161.9857 134.4737 -46.807 178.341 -1.8992 -0.4055 179.3542 -178.4076 1.9862 0.3567 -179.2496 0.1031 -179.9798 -179.6581 0.259 -0.0068 -179.8072 179.6025 -0.1979 -179.9602 0.2612 0.1226 -179.656 179.9128 -0.3084 -0.2863 179.4925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2119.8325889255 47 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= 658 RedAO= T EigKep= 1.20D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.15D-07 NBFU= 655 Berny optimization. local minimum Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00218 0.00265 0.00384 0.00422 0.00461 0.00614 0.00809 0.01045 0.01570 0.01627 0.01806 0.02196 0.02210 0.02235 0.02244 0.02264 0.02276 0.02281 0.02283 0.02289 0.02298 0.02574 0.02624 0.02947 0.03351 0.03522 0.03810 0.03986 0.04135 0.04304 0.04367 0.04642 0.04771 0.05023 0.05160 0.05233 0.05281 0.05375 0.05444 0.05446 0.05573 0.05620 0.05706 0.05891 0.06034 0.06651 0.07037 0.07216 0.07260 0.09020 0.09421 0.09516 0.10178 0.10538 0.12861 0.12898 0.14263 0.15203 0.15910 0.15990 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16012 0.16016 0.16100 0.16334 0.16761 0.17705 0.18460 0.20373 0.21221 0.21571 0.21999 0.22609 0.23218 0.23531 0.24977 0.24998 0.25205 0.25503 0.26405 0.27486 0.27810 0.28371 0.28751 0.28999 0.29303 0.29736 0.29855 0.30720 0.32901 0.33890 0.34012 0.34095 0.34308 0.34490 0.34565 0.34583 0.34619 0.34673 0.34694 0.34697 0.34754 0.34814 0.34849 0.34910 0.35046 0.35098 0.35396 0.35533 0.35684 0.35848 0.35855 0.36139 0.36407 0.36641 0.41297 0.43251 0.43439 0.43870 0.47347 0.47699 0.48147 0.49603 0.50526 0.53734 0.53907 0.57554 0.61504 0.68393 -2.11905701e-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 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 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.91183 1.86532 1.91889 1.87300 1.86885 1.95207 1.86668 1.89634 1.94971 1.90110 1.89646 1.95455 1.91834 1.92715 1.91393 1.88607 1.86121 1.91355 1.94963 1.94117 1.90209 1.86928 1.88590 1.93294 1.93543 1.95123 1.87651 1.88187 1.88306 2.12489 2.09415 2.06386 1.93012 2.14649 2.20658 2.11746 2.08841 2.07732 2.11694 2.08994 2.07630 2.07779 2.10906 2.09634 2.07822 2.10855 2.09641 2.00062 2.12525 2.15732 2.08616 2.08492 2.11210 3.07294 -1.27610 0.92325 -3.07656 -0.00106 0.89869 3.03854 -1.20046 -2.16154 -0.02168 2.02251 0.00202 -3.13984 3.06982 -0.07205 -0.00021 -3.13969 -0.00200 3.13988 0.00138 3.14081 1.31883 -0.97260 -3.00894 -0.68180 -2.97323 1.27362 -2.85783 1.13392 -0.90242 -1.22053 2.95008 0.83197 0.78373 -1.32885 2.83623 2.93131 0.81873 -1.29938 -1.25413 2.93727 0.84223 2.92352 0.83173 -1.26331 0.87361 -1.21817 2.96997 0.31673 -1.77382 2.44290 2.62453 0.53398 -1.53248 -1.60460 2.58803 0.52157 1.23427 -2.86874 -0.84981 -0.94910 1.23108 -3.03318 -3.02039 -0.84021 1.17872 -0.58392 -2.73298 1.47893 1.56968 -0.57938 -2.65065 -2.60254 1.53159 -0.53969 -2.91761 1.23362 -0.81497 1.35313 -0.77882 -2.82741 -0.79224 -2.92419 1.31040 0.16950 2.30459 -1.88835 2.26990 -1.87820 0.21205 -1.93986 0.19523 2.28548 -3.07632 -0.96598 1.14280 1.03033 3.14067 -1.03373 -0.99646 1.11389 -3.06052 -1.12283 3.07848 0.97622 1.11428 -0.96759 -3.06985 -3.13951 1.06180 -1.04046 -1.79712 1.31842 0.33735 -2.83030 2.35970 -0.80795 3.11218 -0.03306 -0.00380 3.13415 -3.11414 0.03199 0.00230 -3.13475 0.00126 3.14127 -3.13671 0.00331 0.00169 -3.13633 3.13878 0.00077 3.14084 0.00290 0.00081 -3.13713 3.14089 -0.00435 -0.00425 3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000903 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.111820e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7611 1.4304 0.9707 1.3588 1.4634 1.3485 1.325 1.3233 1.358 1.546 1.554 1.539 1.5531 1.5472 1.0975 1.5437 1.5496 1.0927 1.5546 1.0899 1.0923 1.0917 1.0899 1.5364 1.5386 1.0986 1.0901 1.0912 1.511 1.0938 1.0924 1.0944 1.0878 1.0939 1.0947 1.0936 1.0948 1.3966 1.4004 1.0792 1.3945 1.0849 1.3913 1.0857 1.3898 1.0825 1.3924 1.0825 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 107.4467 120.9791 109.0665 129.8228 102.9169 102.802 108.6629 108.3764 108.763 102.6297 112.8213 115.274 103.6698 118.4311 104.4422 116.8291 107.1042 105.2806 101.5841 115.2154 108.7572 111.8074 111.417 107.9883 106.2379 111.0321 110.5675 110.1638 112.0705 106.8314 105.7028 111.6485 109.3957 112.905 109.8239 107.3477 115.6885 109.5398 106.8751 109.9441 107.3153 107.0766 111.847 106.9523 108.6513 111.708 108.9266 108.6592 111.9871 109.9122 110.4201 109.6585 108.0644 106.6394 109.6381 111.7059 111.2208 108.9822 107.1023 108.0535 110.7497 110.8918 111.7968 107.5163 107.8236 107.8914 121.7471 119.9859 118.2507 110.5878 122.984 126.4282 121.3212 119.6565 119.0219 121.2918 119.7444 118.9633 119.0476 120.841 120.1114 119.0725 120.8114 120.1158 114.6267 121.7679 123.6053 119.5275 119.4565 121.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 176.0637 -73.119 52.8955 -176.278 -0.0562 51.4957 174.0982 -68.7791 -123.8531 -1.2506 115.8721 0.1071 -179.9002 175.8887 -4.1186 -0.011 -179.8939 -0.1058 179.9018 0.0729 179.9533 75.5576 -55.7323 -172.4058 -39.0681 -170.358 72.9685 -163.7473 64.9627 -51.7107 -69.935 169.0224 47.6628 44.8991 -76.1435 162.4969 167.9472 46.9046 -74.455 -71.8538 168.2965 48.2601 167.5083 47.6586 -72.3778 50.0563 -69.7934 170.1701 18.1591 -101.6187 139.9814 150.3883 30.6105 -87.7893 -91.9247 148.2975 29.8976 70.7132 -164.372 -48.6964 -54.3852 70.5297 -173.7948 -173.0605 -48.1457 67.5298 -33.4433 -156.5747 84.7505 89.9524 -33.179 -151.8538 -149.1009 87.7677 -30.9071 -167.172 70.6787 -46.6978 77.5204 -44.6289 -162.0053 -45.3968 -167.5461 75.0775 9.6965 132.027 -108.211 130.0381 -107.6313 12.1306 -111.1627 11.1679 130.9299 -176.2646 -55.3498 65.4731 59.0292 179.9441 -59.2331 -57.0964 63.8185 -175.3586 -64.3373 176.3804 55.9298 63.8398 -55.4425 -175.8931 -179.8845 60.8332 -59.6174 -102.9706 75.5364 19.3235 -162.1696 135.1948 -46.2982 178.3153 -1.8931 -0.2166 179.575 -178.4279 1.8328 0.1307 -179.6086 0.0718 179.9818 -179.7211 0.1889 0.0976 -179.6978 179.8389 0.0435 179.9571 0.1656 0.0464 -179.7451 179.9595 -0.2488 -0.2436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0582491804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.937954 0.000000 8.468002 2.982532 0.000000 8.653776 2.826102 1.336050 0.000000 8.254231 4.876049 2.175747 2.235574 0.000000 8.249668 1.404503 2.475693 2.932015 4.506405 0.000000 8.775051 2.390760 3.826590 4.436145 5.905952 1.539207 0.000000 6.723021 2.407994 2.990539 3.350216 4.513485 1.547059 2.405138 0.000000 8.091729 2.958781 4.847771 5.250078 6.747422 2.430092 1.543459 2.445278 0.000000 6.842362 2.822954 4.422842 4.622348 5.999480 2.382347 2.468380 1.532197 1.541555 0.000000 10.310021 2.967867 4.620546 5.169184 6.793461 2.641908 1.539055 3.859353 2.621417 3.821804 0.000000 8.811010 2.403281 1.449326 2.426642 3.590942 1.533504 2.544780 2.595419 3.803681 3.804952 3.236145 0.000000 6.018751 3.795745 3.364613 4.113385 4.554613 2.599842 3.083849 1.538760 3.214184 2.542402 4.574195 3.039368 0.000000 11.030639 3.021965 5.385611 5.589636 7.519039 3.369221 2.602082 4.554740 3.132916 4.230714 1.526881 4.182996 5.601684 0.000000 10.861362 4.442337 5.852801 6.563436 7.991164 3.913275 2.501394 4.884599 3.211275 4.659908 1.528918 4.411273 5.273474 2.494172 0.000000 4.516635 4.913752 4.437666 4.976776 5.087062 3.920397 4.429915 2.521988 4.169901 3.140513 5.959065 4.425038 1.502532 6.875911 6.597296 0.000000 8.227759 4.285609 1.337551 2.179248 1.310824 3.633442 4.884331 3.804442 5.862082 5.327512 5.754219 2.522416 3.701789 6.651426 6.847225 4.520673 0.000000 3.983995 5.861165 5.753458 6.302311 6.470803 4.876849 5.032842 3.481316 4.440915 3.551085 6.537145 5.558301 2.525836 7.437162 6.932702 1.389776 5.873653 0.000000 3.983320 5.389813 4.490651 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4.030943 2.422163 3.967753 4.843925 4.373609 3.142575 3.921457 3.550786 2.685849 4.669904 4.125988 0.000000 12.287321 3.941551 6.065525 6.307863 8.224922 4.294154 3.536254 5.607976 4.200504 5.388719 2.165297 4.825666 6.606798 1.094431 2.742281 7.977478 7.321295 8.639565 8.806236 9.948246 10.092367 7.626889 10.597024 4.278484 6.246604 3.731802 4.757815 6.330502 5.444910 2.442558 5.276061 4.238065 6.410412 6.805116 4.731769 0.000000 10.997201 2.310492 4.824815 4.822782 6.895436 3.064039 2.858684 4.330128 3.443390 4.215795 2.186313 3.806148 5.574155 1.087772 3.479298 6.838757 6.154255 7.617533 7.501393 8.851192 8.748593 6.143901 9.346005 3.855759 4.769333 3.015177 4.325953 5.261534 4.081256 2.513820 4.538433 3.367502 5.635105 5.816445 3.057434 1.776373 0.000000 11.134485 3.439284 6.051489 6.209928 8.163166 3.817228 2.929060 4.761896 2.933027 4.126285 2.184919 4.863692 5.865647 1.093918 2.767750 7.069675 7.316600 7.550867 7.978900 8.788613 9.160329 7.514889 9.510573 3.840776 5.426458 2.174854 3.504828 4.979739 4.084583 3.062084 5.353971 4.637977 5.643983 6.331105 4.351998 1.760281 1.765627 0.000000 10.934017 4.795765 6.546663 7.189500 8.664516 4.321286 2.802470 5.042488 2.920119 4.469756 2.181494 5.139720 5.495886 2.799098 1.094661 6.749295 7.556172 6.987195 7.937078 8.307479 9.125440 8.405579 9.274931 2.960625 6.036505 2.848706 2.673562 4.988516 5.001336 3.059192 5.088708 5.121659 4.825566 5.927277 5.748210 3.142279 3.796712 2.602440 0.000000 12.181105 5.173332 6.624595 7.315384 8.794205 4.793557 3.482366 5.901531 4.214751 5.685702 2.182488 5.172096 6.365895 2.733340 1.093606 7.777047 7.642491 8.232339 8.847344 9.603935 10.138017 8.555785 10.463298 3.601089 6.828509 4.144359 4.221341 6.375472 6.168533 2.483670 5.102340 4.816804 5.797817 6.528212 6.050695 2.502394 3.747514 3.057934 1.764900 0.000000 10.829333 4.971060 5.890054 6.801316 7.945940 4.132893 2.750096 4.971714 3.554568 4.907360 2.194675 4.448785 5.064116 3.484885 1.094757 6.441785 6.714005 6.834582 7.585354 8.213843 8.850996 7.925410 9.113729 2.354068 5.999619 3.933673 3.330414 5.432765 5.653641 2.489707 4.084659 4.422101 4.347462 5.200848 5.809559 3.736318 4.342944 3.797202 1.769294 1.769203 0.000000 7.960148 4.972464 2.137263 3.233946 2.147524 4.052212 5.079650 4.144687 6.108443 5.664002 5.953564 2.882502 3.640084 6.988044 6.912349 4.342583 1.079224 5.642150 4.152502 6.568160 5.328250 3.152445 6.422088 4.715215 4.104236 6.969477 6.595589 6.124138 6.243559 5.445979 2.543974 3.555965 4.285089 2.598687 4.671673 7.654648 6.673952 7.699637 7.579317 7.632695 6.535946 0.000000 4.870883 5.979905 6.094902 6.713834 6.923084 4.954733 4.866533 3.665506 4.205512 3.491504 6.319756 5.745878 2.750091 7.280460 6.558274 2.151065 6.245434 1.084934 3.387834 2.142316 3.869287 7.142355 3.379110 4.454763 4.177221 5.115340 3.837508 2.639333 4.337165 6.854981 5.462271 6.739396 2.418465 3.610354 6.319355 8.272033 7.429011 7.134145 6.302048 7.647250 6.220806 6.120332 0.000000 4.869296 4.994243 3.497563 3.747489 3.086557 4.287410 5.424396 3.204193 5.598254 4.401862 6.823903 4.283088 2.719228 7.613877 7.822091 2.156047 3.087751 3.388522 1.085702 3.870325 2.139480 3.466280 3.379692 5.296126 2.643289 6.439406 6.058686 4.421900 4.787691 6.843647 4.358733 5.303037 3.743432 2.565860 4.630297 8.580002 7.214198 7.922826 8.065466 8.789268 7.618879 3.373311 4.291258 0.000000 2.863482 7.863296 7.749884 8.157357 7.998439 7.015543 7.189286 5.533027 6.415792 5.383005 8.688214 7.753182 4.698678 9.527670 9.007502 3.415124 7.656469 2.159660 3.867190 1.082534 3.400014 8.267661 2.147748 6.866896 5.638021 7.198780 6.130472 4.412304 5.922206 9.213563 7.544430 8.806894 4.722458 5.409913 8.008930 10.564522 9.550681 9.317867 8.698346 10.098630 8.696308 7.577355 2.475848 4.952814 0.000000 2.864527 7.142057 5.926121 5.958578 5.055211 6.559493 7.575632 5.237593 7.402404 6.013191 9.058969 6.738200 4.677545 9.783312 9.962191 3.415753 5.395998 3.866906 2.156494 3.399616 1.082533 5.418021 2.150181 7.436880 4.617994 8.192055 7.715778 5.661555 6.260673 9.202123 6.784301 7.760277 5.515863 4.772504 6.756486 10.805603 9.383670 9.933635 10.046943 10.985496 9.741535 5.593520 4.951763 2.471609 4.289152 0.000000 8.337600 4.714851 3.138827 2.103704 2.151897 4.954411 6.497829 4.941855 7.098814 6.174825 7.316942 4.486988 5.527909 7.555526 8.748278 5.801308 3.138110 7.118821 5.028223 7.706082 5.809712 1.079069 7.123078 6.838200 4.076248 7.533465 7.999157 6.796372 6.025584 7.009125 5.197048 4.837495 6.551951 5.135337 3.792920 8.287434 6.717171 8.132237 9.239632 9.416011 8.875241 4.165632 7.848661 4.025772 8.765474 5.608350 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586534 0.1338124 0.1059022 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2107.3199004338 47 47 47 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 -0.0581023030 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.2292526744 47 47 47 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 -0.0577821348 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2110.3357480470 47 47 47 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 -0.0585266377 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2110.7599751748 47 47 47 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 -0.0584510659 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.0963396817 47 47 47 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 -0.0586203984 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2112.9007513146 47 47 47 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 -0.0586182888 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.5906972086 47 47 47 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 -0.0586981761 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.4265944819 47 47 47 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 -0.0586955624 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.3812574939 47 47 47 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 -0.0586968098 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2724003870 47 47 47 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 -0.0586866939 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2596526830 47 47 47 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 -0.0586859185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2437465683 47 47 47 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 -0.0586809717 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2603084459 47 47 47 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 -0.0586787683 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2338792695 47 47 47 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 -0.0586760919 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2222057387 47 47 47 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 -0.0586754748 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.55D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.69859786390 -1399.18224233789 0.516355526015 -1400.34504499052 -1.162802652632 -1400.35306100474 -0.008016014218 -1400.36923257555 -0.016171570816 -1400.37013540907 -0.000902833519 -1400.37023907880 -0.000103669727 -1400.37024693560 -0.000007856800 -1400.37024738276 -0.000000447154 -1400.37024749404 -0.000000111283 -1400.37024749927 -0.000000005235 -1400.37024750052 -0.000000001246 -1400.37024750070 -0.000000000185 -1400.37024750063 0.000000000075 -1400.37024750063 0.000000000002 -1400.37024750 15 1.395754990579e+03 -7.518628449095e+03 2.602728871271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. 8.30372445e-01 -4.45005154e-01 -8.73176869e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013636874 0.004225876 -0.003083499 -0.005607649 -0.004648655 -0.011834693 -0.001204983 -0.006729990 0.010006084 -0.004020289 -0.011212034 -0.015461423 0.003228839 0.015185655 -0.000341877 0.002203793 0.002777659 0.010102778 -0.000561865 -0.000685451 0.004065468 0.002102458 0.003245410 -0.003408556 0.002256168 -0.005981991 0.000501250 0.005211764 -0.002121104 -0.003456505 -0.002166296 0.001069576 0.000846725 -0.004043438 -0.003401299 0.006226742 -0.000882076 0.002125170 0.004877409 -0.002154630 -0.001638097 -0.003887767 -0.000403231 -0.002438603 0.004025816 -0.001567457 -0.000068689 0.001285780 0.002287726 0.002787110 0.016881768 -0.000587440 -0.004493220 0.002988710 -0.004219507 0.003316858 -0.001848169 0.003363262 -0.003745698 0.002302040 -0.000255490 0.004660086 -0.002981606 0.000624308 0.008610471 -0.015239879 -0.005804583 -0.001722167 0.001185465 -0.000082924 0.000435637 -0.000744753 -0.001759298 -0.000281224 0.000477374 -0.000477747 -0.000080341 -0.000350664 0.000492043 -0.000405123 0.001134019 0.000657816 0.000410758 0.000705533 -0.001307713 0.000101129 -0.000983999 -0.000338420 0.000887572 -0.000154386 0.000923653 0.000005858 0.000161203 0.000099065 -0.000750391 -0.001658786 -0.000170878 -0.000855228 -0.000309402 -0.000459047 0.000471609 -0.000464923 -0.000563153 0.002062231 -0.001129871 -0.001862647 -0.000953093 0.000723727 0.000808184 0.002063436 -0.001266446 0.001433040 -0.001111901 -0.000148187 0.001490440 -0.000912712 -0.000754150 -0.001778764 -0.000929806 0.000145162 0.000553705 0.001193870 0.001674240 0.000095824 -0.000440391 0.000074408 -0.000228049 -0.000993569 0.000464651 -0.000835577 0.000264300 -0.000326337 0.001214426 -0.000238237 0.000127136 0.000705473 0.000889180 -0.000534503 -0.000045710 0.000049562 -0.000613109 0.016881768 0.004117890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37352108666 -1400.37352294311 -0.000001856442 -1400.37352295200 -0.000000008890 -1400.37352296451 -0.000000012517 -1400.37352296590 -0.000000001387 -1400.37352296615 -0.000000000251 -1400.37352296627 -0.000000000120 -1400.37352296628 -0.000000000011 -1400.37352296646 -0.000000000175 -1400.37352297 9 1.395138706270e+03 -7.504961257924e+03 2.596285498423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT172417.200S Mon Aug 30 11:53:36 2021 9.61716822e-01 -4.17316502e-01 -9.18526924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.373523 2.574E-9 6.028E-6 -4.0569427,-2.9274357,6.9843784,-5.8732223,-3.1836153,-2.7620883 C01 [X(C18H24Cl1N3O1)] -0.7445866 -0.5531241 1.0403791 -0.000013358 -0.000005784 0.000003194 -0.000002926 0.000003980 0.000000373 -0.000025238 -0.000009352 -0.000007822 0.000005599 -0.000011525 -0.000001844 -0.000016694 0.000011956 0.000003814 0.000010708 -0.000003878 -0.000004950 0.000007521 -0.000000556 0.000007538 -0.000001223 -0.000004446 -0.000007066 0.000002297 0.000001338 -0.000001718 -0.000003553 -0.000000939 -0.000000724 -0.000007420 -0.000001364 0.000000613 -0.000001292 0.000011076 0.000012259 0.000006875 0.000003903 0.000013207 -0.000000725 -0.000000546 -0.000000699 -0.000000931 0.000000680 0.000000591 -0.000009607 0.000001271 -0.000002004 0.000030958 -0.000002845 0.000010455 0.000007193 0.000000682 -0.000000655 0.000003491 0.000001646 0.000001440 -0.000012919 -0.000003368 0.000001172 -0.000007745 -0.000007575 0.000003720 0.000009793 0.000001142 -0.000004770 0.000023691 0.000009666 -0.000007723 0.000000170 0.000000308 -0.000001114 -0.000001259 0.000002324 -0.000000275 -0.000001374 0.000002211 0.000000225 -0.000000913 0.000001213 0.000000426 -0.000003642 -0.000000455 -0.000001075 -0.000000289 -0.000001017 -0.000001555 0.000002143 -0.000000422 -0.000001357 0.000000584 0.000002279 0.000000778 0.000000650 -0.000003257 -0.000002688 0.000000186 -0.000001196 -0.000000108 -0.000000657 0.000000095 -0.000006552 -0.000000629 -0.000000462 -0.000005281 -0.000000508 0.000000530 0.000000012 -0.000000374 0.000001533 0.000000182 -0.000001013 -0.000000101 0.000001396 0.000000867 0.000000253 -0.000000766 -0.000000354 0.000000201 -0.000000257 0.000000355 0.000000397 0.000000477 -0.000001521 0.000000798 -0.000001067 0.000001647 0.000000354 -0.000000219 0.000000770 -0.000000166 0.000000100 0.000001161 -0.000001481 0.000000320 0.000000417 0.000001027 -0.000001019 -0.000000912 -0.000000127 0.000001014 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization ipconazole_RRR CONF42 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RRR CONF42 gas 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF42/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7611 1.4304 0.9707 1.3588 1.4634 1.3485 1.325 1.3233 1.358 1.546 1.554 1.539 1.5531 1.5472 1.0975 1.5437 1.5496 1.0927 1.5546 1.0899 1.0923 1.0917 1.0899 1.5364 1.5386 1.0986 1.0901 1.0912 1.511 1.0938 1.0924 1.0944 1.0878 1.0939 1.0947 1.0936 1.0948 1.3966 1.4004 1.0792 1.3945 1.0849 1.3913 1.0857 1.3898 1.0825 1.3924 1.0825 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 107.4467 120.9791 109.0665 129.8228 102.9169 102.802 108.6629 108.3764 108.763 102.6297 112.8213 115.274 103.6698 118.4311 104.4422 116.8291 107.1042 105.2806 101.5841 115.2154 108.7572 111.8074 111.417 107.9883 106.2379 111.0321 110.5675 110.1638 112.0705 106.8314 105.7028 111.6485 109.3957 112.905 109.8239 107.3477 115.6885 109.5398 106.8751 109.9441 107.3153 107.0766 111.847 106.9523 108.6513 111.708 108.9266 108.6592 111.9871 109.9122 110.4201 109.6585 108.0644 106.6394 109.6381 111.7059 111.2208 108.9822 107.1023 108.0535 110.7497 110.8918 111.7968 107.5163 107.8236 107.8914 121.7471 119.9859 118.2507 110.5878 122.984 126.4282 121.3212 119.6565 119.0219 121.2918 119.7444 118.9633 119.0476 120.841 120.1114 119.0725 120.8114 120.1158 114.6267 121.7679 123.6053 119.5275 119.4565 121.0156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 176.0637 -73.119 52.8955 -176.278 -0.0562 51.4957 174.0982 -68.7791 -123.8531 -1.2506 115.8721 0.1071 -179.9002 175.8887 -4.1186 -0.011 -179.8939 -0.1058 179.9018 0.0729 179.9533 75.5576 -55.7323 -172.4058 -39.0681 -170.358 72.9685 -163.7473 64.9627 -51.7107 -69.935 169.0224 47.6628 44.8991 -76.1435 162.4969 167.9472 46.9046 -74.455 -71.8538 168.2965 48.2601 167.5083 47.6586 -72.3778 50.0563 -69.7934 170.1701 18.1591 -101.6187 139.9814 150.3883 30.6105 -87.7893 -91.9247 148.2975 29.8976 70.7132 -164.372 -48.6964 -54.3852 70.5297 -173.7948 -173.0605 -48.1457 67.5298 -33.4433 -156.5747 84.7505 89.9524 -33.179 -151.8538 -149.1009 87.7677 -30.9071 -167.172 70.6787 -46.6978 77.5204 -44.6289 -162.0053 -45.3968 -167.5461 75.0775 9.6965 132.027 -108.211 130.0381 -107.6313 12.1306 -111.1627 11.1679 130.9299 -176.2646 -55.3498 65.4731 59.0292 179.9441 -59.2331 -57.0964 63.8185 -175.3586 -64.3373 176.3804 55.9298 63.8398 -55.4425 -175.8931 -179.8845 60.8332 -59.6174 -102.9706 75.5364 19.3235 -162.1696 135.1948 -46.2982 178.3153 -1.8931 -0.2166 179.575 -178.4279 1.8328 0.1307 -179.6086 0.0718 179.9818 -179.7211 0.1889 0.0976 -179.6978 179.8389 0.0435 179.9571 0.1656 0.0464 -179.7451 179.9595 -0.2488 -0.2436 179.5481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00112 0.00271 0.00320 0.00326 0.00394 0.00419 0.00722 0.00844 0.01069 0.01596 0.01723 0.01755 0.01779 0.01939 0.02038 0.02084 0.02261 0.02360 0.02560 0.02619 0.02841 0.02901 0.03682 0.03689 0.03740 0.03851 0.03877 0.04194 0.04212 0.04350 0.04355 0.04426 0.04487 0.04549 0.04586 0.04642 0.04775 0.04844 0.04893 0.05008 0.05399 0.05564 0.05661 0.06036 0.06234 0.06351 0.06603 0.07107 0.07255 0.07889 0.08092 0.09193 0.09440 0.10475 0.10879 0.11307 0.11610 0.11626 0.11890 0.11954 0.12310 0.12423 0.12698 0.12935 0.13554 0.14081 0.14352 0.14586 0.15346 0.15881 0.17081 0.17898 0.18050 0.18327 0.18928 0.19065 0.19260 0.19442 0.20074 0.20413 0.20778 0.21217 0.22444 0.23113 0.23708 0.25108 0.25314 0.26003 0.26086 0.26463 0.26785 0.27992 0.28526 0.29136 0.29384 0.29498 0.31499 0.31705 0.31992 0.32718 0.32826 0.32933 0.33045 0.33076 0.33212 0.33264 0.33498 0.33679 0.33727 0.33985 0.34066 0.34138 0.34308 0.34630 0.35174 0.35430 0.35493 0.35958 0.36015 0.36140 0.36739 0.36880 0.37070 0.40652 0.41009 0.41926 0.42229 0.46285 0.46355 0.48546 0.49309 0.50433 0.51680 0.59797 Angle between quadratic step and forces= 73.17 degrees. 1 2 0.00022169 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.32800 2.70306 1.83443 2.56783 2.76550 2.54836 2.50392 2.50063 2.56626 2.92160 2.93657 2.90827 2.93497 2.92386 2.07403 2.91708 2.92839 2.06486 2.93785 2.05967 2.06418 2.06294 2.05960 2.90337 2.90750 2.07601 2.06008 2.06211 2.85539 2.06694 2.06439 2.06817 2.05559 2.06721 2.06861 2.06661 2.06879 2.63921 2.64638 2.03944 2.63513 2.05023 2.62915 2.05168 2.62626 2.04569 2.63127 2.04569 2.03915 1.87530 2.11148 1.90357 2.26584 1.79624 1.79423 1.89653 1.89153 1.89827 1.79123 1.96910 2.01191 1.80938 2.06701 1.82286 2.03905 1.86932 1.83749 1.77298 2.01089 1.89817 1.95141 1.94459 1.88475 1.85420 1.93787 1.92977 1.92272 1.95600 1.86456 1.84486 1.94863 1.90932 1.97056 1.91679 1.87357 2.01914 1.91183 1.86532 1.91889 1.87301 1.86884 1.95210 1.86667 1.89632 1.94967 1.90113 1.89646 1.95454 1.91833 1.92719 1.91390 1.88608 1.86121 1.91355 1.94964 1.94117 1.90210 1.86929 1.88589 1.93295 1.93543 1.95122 1.87651 1.88188 1.88306 2.12489 2.09415 2.06386 1.93012 2.14648 2.20659 2.11745 2.08840 2.07732 2.11694 2.08993 2.07630 2.07777 2.10907 2.09634 2.07821 2.10856 2.09642 2.00061 2.12525 2.15732 2.08615 2.08491 2.11212 3.07289 -1.27617 0.92320 -3.07663 -0.00098 0.89877 3.03859 -1.20042 -2.16164 -0.02183 2.02235 0.00187 -3.13985 3.06984 -0.07188 -0.00019 -3.13974 -0.00185 3.13988 0.00127 3.14078 1.31873 -0.97271 -3.00905 -0.68187 -2.97331 1.27354 -2.85793 1.13381 -0.90252 -1.22060 2.95000 0.83187 0.78364 -1.32896 2.83611 2.93123 0.81864 -1.29948 -1.25408 2.93733 0.84230 2.92357 0.83180 -1.26323 0.87365 -1.21812 2.97003 0.31694 -1.77358 2.44314 2.62477 0.53425 -1.53221 -1.60439 2.58828 0.52181 1.23418 -2.86883 -0.84991 -0.94920 1.23097 -3.03329 -3.02048 -0.84030 1.17862 -0.58370 -2.73274 1.47917 1.56997 -0.57908 -2.65035 -2.60230 1.53184 -0.53943 -2.91770 1.23358 -0.81503 1.35299 -0.77892 -2.82753 -0.79232 -2.92423 1.31035 0.16924 2.30431 -1.88864 2.26959 -1.87852 0.21172 -1.94015 0.19492 2.28516 -3.07640 -0.96604 1.14272 1.03025 3.14062 -1.03381 -0.99652 1.11384 -3.06059 -1.12290 3.07842 0.97616 1.11422 -0.96765 -3.06991 -3.13958 1.06174 -1.04052 -1.79718 1.31836 0.33726 -2.83039 2.35959 -0.80806 3.11219 -0.03304 -0.00378 3.13418 -3.11416 0.03199 0.00228 -3.13476 0.00125 3.14128 -3.13672 0.00330 0.00170 -3.13632 3.13878 0.00076 3.14084 0.00289 0.00081 -3.13714 3.14089 -0.00434 -0.00425 3.13371 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 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0.00003 0.00000 0.00001 -0.00007 0.00003 -0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00016 0.00018 0.00020 0.00015 -0.00012 -0.00022 -0.00017 -0.00013 0.00011 0.00015 0.00019 0.00020 -0.00002 -0.00010 -0.00031 0.00001 0.00007 -0.00018 0.00005 0.00011 0.00004 0.00009 0.00010 0.00011 0.00005 0.00006 0.00007 0.00004 0.00005 0.00006 0.00003 0.00003 0.00007 0.00005 0.00005 0.00009 0.00004 0.00004 0.00008 -0.00004 -0.00006 -0.00008 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 -0.00006 -0.00014 -0.00014 -0.00015 -0.00018 -0.00018 -0.00019 -0.00015 -0.00015 -0.00016 0.00015 0.00015 0.00017 0.00018 0.00018 0.00019 0.00014 0.00014 0.00015 -0.00014 -0.00013 -0.00015 -0.00020 -0.00020 -0.00021 -0.00016 -0.00016 -0.00017 0.00006 0.00002 0.00001 0.00010 0.00006 0.00005 0.00005 0.00000 -0.00001 0.00017 0.00017 0.00018 0.00017 0.00017 0.00018 0.00018 0.00019 0.00019 0.00019 0.00018 0.00021 0.00020 0.00019 0.00021 0.00018 0.00016 0.00019 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 0.00017 0.00016 0.00020 0.00019 0.00026 0.00026 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00009 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00004 0.00000 -0.00006 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00002 0.00005 -0.00006 0.00003 0.00000 0.00001 -0.00007 0.00003 -0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00016 0.00018 0.00020 0.00015 -0.00012 -0.00022 -0.00017 -0.00013 0.00011 0.00015 0.00019 0.00020 -0.00002 -0.00010 -0.00031 0.00001 0.00007 -0.00018 0.00005 0.00011 0.00004 0.00009 0.00010 0.00011 0.00005 0.00006 0.00007 0.00004 0.00005 0.00006 0.00003 0.00003 0.00007 0.00005 0.00005 0.00009 0.00004 0.00004 0.00008 -0.00004 -0.00006 -0.00008 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 -0.00006 -0.00014 -0.00014 -0.00015 -0.00018 -0.00018 -0.00019 -0.00015 -0.00015 -0.00016 0.00015 0.00015 0.00017 0.00018 0.00018 0.00019 0.00014 0.00014 0.00015 -0.00014 -0.00013 -0.00015 -0.00020 -0.00020 -0.00021 -0.00016 -0.00016 -0.00017 0.00006 0.00002 0.00001 0.00010 0.00006 0.00005 0.00005 0.00000 -0.00001 0.00017 0.00017 0.00018 0.00017 0.00017 0.00018 0.00018 0.00019 0.00019 0.00019 0.00018 0.00021 0.00020 0.00019 0.00021 0.00018 0.00016 0.00019 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 0.00017 0.00016 0.00020 0.00019 0.00026 0.00026 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 3.32791 2.70307 1.83443 2.56783 2.76548 2.54839 2.50394 2.50064 2.56627 2.92162 2.93654 2.90830 2.93498 2.92389 2.07403 2.91706 2.92844 2.06487 2.93784 2.05967 2.06418 2.06294 2.05961 2.90337 2.90749 2.07600 2.06008 2.06211 2.85536 2.06693 2.06438 2.06817 2.05559 2.06721 2.06861 2.06662 2.06879 2.63922 2.64637 2.03943 2.63511 2.05023 2.62914 2.05168 2.62627 2.04570 2.63128 2.04570 2.03914 1.87533 2.11152 1.90357 2.26578 1.79624 1.79423 1.89653 1.89155 1.89824 1.79123 1.96909 2.01193 1.80938 2.06697 1.82286 2.03907 1.86934 1.83750 1.77296 2.01083 1.89819 1.95145 1.94462 1.88474 1.85420 1.93787 1.92976 1.92272 1.95600 1.86457 1.84485 1.94865 1.90931 1.97056 1.91679 1.87358 2.01914 1.91183 1.86531 1.91889 1.87300 1.86886 1.95207 1.86667 1.89634 1.94972 1.90106 1.89649 1.95454 1.91834 1.92712 1.91393 1.88607 1.86125 1.91354 1.94963 1.94116 1.90209 1.86928 1.88592 1.93293 1.93543 1.95122 1.87652 1.88188 1.88307 2.12489 2.09416 2.06385 1.93012 2.14648 2.20659 2.11746 2.08841 2.07731 2.11694 2.08994 2.07629 2.07780 2.10906 2.09633 2.07823 2.10854 2.09640 2.00062 2.12525 2.15732 2.08617 2.08493 2.11208 3.07306 -1.27598 0.92340 -3.07648 -0.00110 0.89855 3.03841 -1.20056 -2.16153 -0.02167 2.02254 0.00207 -3.13987 3.06974 -0.07220 -0.00018 -3.13967 -0.00203 3.13992 0.00138 3.14082 1.31882 -0.97261 -3.00894 -0.68181 -2.97324 1.27361 -2.85789 1.13386 -0.90246 -1.22056 2.95003 0.83194 0.78369 -1.32891 2.83619 2.93128 0.81868 -1.29941 -1.25413 2.93727 0.84222 2.92355 0.83177 -1.26329 0.87362 -1.21816 2.96997 0.31680 -1.77372 2.44299 2.62459 0.53407 -1.53240 -1.60454 2.58813 0.52166 1.23433 -2.86868 -0.84975 -0.94902 1.23115 -3.03310 -3.02034 -0.84016 1.17877 -0.58383 -2.73288 1.47903 1.56976 -0.57928 -2.65056 -2.60247 1.53167 -0.53961 -2.91764 1.23360 -0.81502 1.35309 -0.77886 -2.82748 -0.79228 -2.92423 1.31034 0.16940 2.30448 -1.88846 2.26976 -1.87835 0.21190 -1.93997 0.19510 2.28535 -3.07620 -0.96585 1.14293 1.03045 3.14080 -1.03360 -0.99634 1.11401 -3.06039 -1.12278 3.07853 0.97626 1.11433 -0.96754 -3.06981 -3.13946 1.06186 -1.04041 -1.79701 1.31852 0.33745 -2.83020 2.35985 -0.80780 3.11217 -0.03307 -0.00380 3.13415 -3.11413 0.03200 0.00231 -3.13475 0.00126 3.14127 -3.13671 0.00330 0.00169 -3.13633 3.13878 0.00077 3.14084 0.00290 0.00082 -3.13712 3.14090 -0.00435 -0.00425 3.13370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001065 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.050739e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7611 1.4304 0.9707 1.3588 1.4634 1.3485 1.325 1.3233 1.358 1.546 1.554 1.539 1.5531 1.5472 1.0975 1.5437 1.5496 1.0927 1.5546 1.0899 1.0923 1.0917 1.0899 1.5364 1.5386 1.0986 1.0901 1.0912 1.511 1.0938 1.0924 1.0944 1.0878 1.0939 1.0947 1.0936 1.0948 1.3966 1.4004 1.0792 1.3945 1.0849 1.3913 1.0857 1.3898 1.0825 1.3924 1.0825 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 107.4467 120.9791 109.0665 129.8228 102.9169 102.802 108.6629 108.3764 108.763 102.6297 112.8213 115.274 103.6698 118.4311 104.4422 116.8291 107.1042 105.2806 101.5841 115.2154 108.7572 111.8074 111.417 107.9883 106.2379 111.0321 110.5675 110.1638 112.0705 106.8314 105.7028 111.6485 109.3957 112.905 109.8239 107.3477 115.6885 109.5398 106.8751 109.9441 107.3153 107.0766 111.847 106.9523 108.6513 111.708 108.9266 108.6592 111.9871 109.9122 110.4201 109.6585 108.0644 106.6394 109.6381 111.7059 111.2208 108.9822 107.1023 108.0535 110.7497 110.8918 111.7968 107.5163 107.8236 107.8914 121.7471 119.9859 118.2507 110.5878 122.984 126.4282 121.3212 119.6565 119.0219 121.2918 119.7444 118.9633 119.0476 120.841 120.1114 119.0725 120.8114 120.1158 114.6267 121.7679 123.6053 119.5275 119.4565 121.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 176.0637 -73.119 52.8955 -176.278 -0.0562 51.4957 174.0982 -68.7791 -123.8531 -1.2506 115.8721 0.1071 -179.9002 175.8887 -4.1186 -0.011 -179.8939 -0.1058 179.9018 0.0729 179.9533 75.5576 -55.7323 -172.4058 -39.0681 -170.358 72.9685 -163.7473 64.9627 -51.7107 -69.935 169.0224 47.6628 44.8991 -76.1435 162.4969 167.9472 46.9046 -74.455 -71.8538 168.2965 48.2601 167.5083 47.6586 -72.3778 50.0563 -69.7934 170.1701 18.1591 -101.6187 139.9814 150.3883 30.6105 -87.7893 -91.9247 148.2975 29.8976 70.7132 -164.372 -48.6964 -54.3852 70.5297 -173.7948 -173.0605 -48.1457 67.5298 -33.4433 -156.5747 84.7505 89.9524 -33.179 -151.8538 -149.1009 87.7677 -30.9071 -167.172 70.6787 -46.6978 77.5204 -44.6289 -162.0053 -45.3968 -167.5461 75.0775 9.6965 132.027 -108.211 130.0381 -107.6313 12.1306 -111.1627 11.1679 130.9299 -176.2646 -55.3498 65.4731 59.0292 179.9441 -59.2331 -57.0964 63.8185 -175.3586 -64.3373 176.3804 55.9298 63.8398 -55.4425 -175.8931 -179.8845 60.8332 -59.6174 -102.9706 75.5364 19.3235 -162.1696 135.1948 -46.2982 178.3153 -1.8931 -0.2166 179.575 -178.4279 1.8328 0.1307 -179.6086 0.0718 179.9818 -179.7211 0.1889 0.0976 -179.6978 179.8389 0.0435 179.9571 0.1656 0.0464 -179.7451 179.9595 -0.2488 -0.2436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 681 A 658 A 658 1037 681 89 89 2113.2222057387 47 47 47 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 -0.0586754748 0.000000 8.949690 0.000000 8.298014 3.000626 0.000000 8.436621 2.850310 1.358839 0.000000 7.795582 4.894857 2.196501 2.258202 0.000000 8.290321 1.430398 2.487242 2.967990 4.511423 0.000000 8.927582 2.419014 3.854233 4.483522 5.924221 1.546045 0.000000 6.774072 2.421230 2.985793 3.360893 4.461284 1.553966 2.419850 0.000000 8.346710 2.952051 4.870213 5.276346 6.741361 2.436671 1.553121 2.469577 0.000000 7.009019 2.842466 4.433458 4.643348 5.956453 2.400219 2.485851 1.543653 1.554645 0.000000 10.474763 3.020144 4.650096 5.229094 6.836779 2.657439 1.547241 3.885371 2.641076 3.864336 0.000000 8.788174 2.414679 1.463440 2.456675 3.625423 1.538988 2.569909 2.612549 3.834066 3.833434 3.243753 0.000000 6.066951 3.827211 3.363181 4.127284 4.477283 2.620685 3.121236 1.549639 3.279989 2.561547 4.610658 3.078983 0.000000 11.220050 3.008073 5.344398 5.568483 7.499292 3.349679 2.610627 4.575468 3.177343 4.302987 1.536397 4.119866 5.641324 0.000000 11.095727 4.492520 5.930131 6.656304 8.077626 3.946662 2.520635 4.916799 3.211963 4.677169 1.538582 4.477205 5.333422 2.518014 0.000000 4.556421 4.925290 4.344866 4.882754 4.841946 3.936341 4.508822 2.537290 4.313844 3.221638 6.038387 4.421435 1.511007 6.964974 6.716939 0.000000 7.912911 4.300575 1.348535 2.205035 1.323278 3.629072 4.895858 3.758125 5.863123 5.295835 5.779234 2.547141 3.636475 6.616500 6.924092 4.326802 0.000000 4.022822 5.896662 5.691877 6.217509 6.223932 4.928839 5.173717 3.496841 4.640055 3.628883 6.696287 5.605353 2.540555 7.616218 7.142386 1.396612 5.705407 0.000000 4.021280 5.359264 4.296491 4.615008 4.153713 4.565583 5.475458 3.233509 5.400957 4.146064 6.967770 4.818087 2.521783 7.796707 7.821980 1.400404 4.008003 2.400656 0.000000 2.728618 7.035523 6.735949 7.130079 6.919325 6.181787 6.521945 4.682169 5.893400 4.756041 8.053300 6.835661 3.825741 8.904215 8.511766 2.433061 6.608949 1.394452 2.784676 0.000000 2.729844 6.585785 5.593271 5.770971 5.116915 5.891386 6.763543 4.485230 6.512788 5.163572 8.279927 6.197948 3.810676 9.058318 9.091928 2.433262 5.197896 2.784401 1.391288 2.421659 0.000000 8.114598 4.119738 2.099303 1.325018 1.358007 4.126839 5.649555 4.194026 6.372365 5.551719 6.489376 3.503726 4.670874 6.889966 7.871364 5.110225 2.095620 6.477442 4.487858 7.199487 5.459500 0.000000 1.761100 7.320712 6.679832 6.925471 6.436348 6.575057 7.199292 5.071234 6.708782 5.406077 8.745363 7.072207 4.305918 9.542413 9.383102 2.795322 6.382050 2.399542 2.399408 1.389756 1.392408 6.750713 0.000000 8.710231 3.317925 3.959223 4.858068 5.919915 2.107421 1.097531 2.673677 2.149287 2.961846 2.119813 2.667168 2.778721 3.494359 2.588890 4.217695 4.765652 4.830257 5.284117 6.220879 6.579932 5.896978 6.963901 0.000000 6.421975 2.563857 2.818574 2.816279 3.895259 2.168123 3.369932 1.092679 3.387182 2.192859 4.725232 2.966703 2.154335 5.220139 5.890219 2.648481 3.504332 3.744447 2.858061 4.704864 4.027354 3.468934 4.805284 3.711041 0.000000 9.100594 3.073475 5.513130 5.731853 7.431967 3.040032 2.194354 3.274908 1.089932 2.184731 2.739865 4.477396 4.299383 2.730446 3.304969 5.266320 6.624798 5.552762 6.276509 6.727716 7.340048 6.898346 7.523530 3.015099 4.023434 0.000000 8.353060 4.014003 5.637735 6.188884 7.454606 3.310003 2.190284 3.161840 1.092319 2.210486 3.128491 4.552460 3.531660 3.848519 3.182548 4.456662 6.502915 4.502672 5.707218 5.753629 6.744359 7.226732 6.749511 2.322131 4.152609 1.752306 0.000000 6.247892 3.915550 5.179284 5.441083 6.476388 3.358885 3.327022 2.194980 2.220299 1.091663 4.736876 4.674578 2.648887 5.260272 5.325050 2.859109 5.854959 2.865794 3.905754 3.903439 4.725637 6.196771 4.709851 3.550402 2.735812 2.868513 2.398023 0.000000 7.299701 2.710789 4.752536 4.650457 6.192066 2.829464 3.129413 2.165217 2.180374 1.089894 4.292880 4.304183 3.448464 4.357246 5.248047 3.935388 5.709430 4.357784 4.614302 5.306351 5.519930 5.564564 5.809643 3.835689 2.368174 2.310128 2.981055 1.757589 0.000000 10.841472 3.211669 4.234143 4.912775 6.410477 2.799708 2.141882 4.217628 3.537370 4.555605 1.098576 2.826264 4.830270 2.138245 2.137004 6.321409 5.315072 7.135193 7.129277 8.500983 8.493292 6.139575 9.090109 2.453773 4.967350 3.754559 4.049494 5.460699 5.000574 0.000000 8.714398 3.364184 2.064079 3.318956 3.917314 2.190435 2.751955 2.967621 4.066120 4.184155 3.450772 1.090148 2.887961 4.629422 4.378139 4.277918 2.645031 5.393567 4.798739 6.661483 6.182413 4.145883 6.981481 2.395184 3.505886 4.863985 4.552436 4.864875 4.867615 2.982525 0.000000 9.860682 2.564194 2.086586 2.804216 4.187750 2.156079 2.901463 3.526140 4.304765 4.554221 3.028699 1.091221 4.133015 3.726251 4.326630 5.501079 3.199599 6.658093 5.886871 7.904776 7.258538 3.930665 8.150305 3.146006 3.856691 4.756572 5.063722 5.491003 4.906366 2.339692 1.772111 0.000000 6.532987 4.264590 4.122412 5.004104 5.426317 2.958948 2.887463 2.179968 2.969723 2.691063 4.315354 3.496771 1.093776 5.489843 4.738171 2.142772 4.448998 2.644760 3.400224 4.030631 4.563979 5.656141 4.799424 2.280716 3.054617 4.056021 2.905016 2.648427 3.741808 4.634544 3.096947 4.447561 0.000000 6.494028 4.056753 2.756615 3.757965 3.745661 2.788016 3.470551 2.185423 4.036632 3.487743 4.798040 2.650453 1.092430 5.926734 5.570670 2.121378 2.768456 3.304496 2.703688 4.481335 4.051793 4.179446 4.763401 3.000450 2.593281 5.042780 4.336433 3.718358 4.306294 4.767871 2.254700 3.718181 1.753295 0.000000 8.783198 0.970738 2.583128 2.057277 4.220728 1.954736 3.259005 2.670077 3.794182 3.374635 3.899371 2.503111 4.027304 3.877847 5.394095 4.973651 3.843940 6.070760 5.148772 7.109998 6.332109 3.289466 7.208860 4.030943 2.422163 3.967753 4.843925 4.373609 3.142575 3.921457 3.550786 2.685849 4.669904 4.125988 0.000000 12.287321 3.941551 6.065525 6.307863 8.224922 4.294154 3.536254 5.607976 4.200504 5.388719 2.165297 4.825666 6.606798 1.094431 2.742281 7.977478 7.321295 8.639565 8.806236 9.948246 10.092367 7.626889 10.597024 4.278484 6.246604 3.731802 4.757815 6.330502 5.444910 2.442558 5.276061 4.238065 6.410412 6.805116 4.731769 0.000000 10.997201 2.310492 4.824815 4.822782 6.895436 3.064039 2.858684 4.330128 3.443390 4.215795 2.186313 3.806148 5.574155 1.087772 3.479298 6.838757 6.154255 7.617533 7.501393 8.851192 8.748593 6.143901 9.346005 3.855759 4.769333 3.015177 4.325953 5.261534 4.081256 2.513820 4.538433 3.367502 5.635105 5.816445 3.057434 1.776373 0.000000 11.134485 3.439284 6.051489 6.209928 8.163166 3.817228 2.929060 4.761896 2.933027 4.126285 2.184919 4.863692 5.865647 1.093918 2.767750 7.069675 7.316600 7.550867 7.978900 8.788613 9.160329 7.514889 9.510573 3.840776 5.426458 2.174854 3.504828 4.979739 4.084583 3.062084 5.353971 4.637977 5.643983 6.331105 4.351998 1.760281 1.765627 0.000000 10.934017 4.795765 6.546663 7.189500 8.664516 4.321286 2.802470 5.042488 2.920119 4.469756 2.181494 5.139720 5.495886 2.799098 1.094661 6.749295 7.556172 6.987195 7.937078 8.307479 9.125440 8.405579 9.274931 2.960625 6.036505 2.848706 2.673562 4.988516 5.001336 3.059192 5.088708 5.121659 4.825566 5.927277 5.748210 3.142279 3.796712 2.602440 0.000000 12.181105 5.173332 6.624595 7.315384 8.794205 4.793557 3.482366 5.901531 4.214751 5.685702 2.182488 5.172096 6.365895 2.733340 1.093606 7.777047 7.642491 8.232339 8.847344 9.603935 10.138017 8.555785 10.463298 3.601089 6.828509 4.144359 4.221341 6.375472 6.168533 2.483670 5.102340 4.816804 5.797817 6.528212 6.050695 2.502394 3.747514 3.057934 1.764900 0.000000 10.829333 4.971060 5.890054 6.801316 7.945940 4.132893 2.750096 4.971714 3.554568 4.907360 2.194675 4.448785 5.064116 3.484885 1.094757 6.441785 6.714005 6.834582 7.585354 8.213843 8.850996 7.925410 9.113729 2.354068 5.999619 3.933673 3.330414 5.432765 5.653641 2.489707 4.084659 4.422101 4.347462 5.200848 5.809559 3.736318 4.342944 3.797202 1.769294 1.769203 0.000000 7.960148 4.972464 2.137263 3.233946 2.147524 4.052212 5.079650 4.144687 6.108443 5.664002 5.953564 2.882502 3.640084 6.988044 6.912349 4.342583 1.079224 5.642150 4.152502 6.568160 5.328250 3.152445 6.422088 4.715215 4.104236 6.969477 6.595589 6.124138 6.243559 5.445979 2.543974 3.555965 4.285089 2.598687 4.671673 7.654648 6.673952 7.699637 7.579317 7.632695 6.535946 0.000000 4.870883 5.979905 6.094902 6.713834 6.923084 4.954733 4.866533 3.665506 4.205512 3.491504 6.319756 5.745878 2.750091 7.280460 6.558274 2.151065 6.245434 1.084934 3.387834 2.142316 3.869287 7.142355 3.379110 4.454763 4.177221 5.115340 3.837508 2.639333 4.337165 6.854981 5.462271 6.739396 2.418465 3.610354 6.319355 8.272033 7.429011 7.134145 6.302048 7.647250 6.220806 6.120332 0.000000 4.869296 4.994243 3.497563 3.747489 3.086557 4.287410 5.424396 3.204193 5.598254 4.401862 6.823903 4.283088 2.719228 7.613877 7.822091 2.156047 3.087751 3.388522 1.085702 3.870325 2.139480 3.466280 3.379692 5.296126 2.643289 6.439406 6.058686 4.421900 4.787691 6.843647 4.358733 5.303037 3.743432 2.565860 4.630297 8.580002 7.214198 7.922826 8.065466 8.789268 7.618879 3.373311 4.291258 0.000000 2.863482 7.863296 7.749884 8.157357 7.998439 7.015543 7.189286 5.533027 6.415792 5.383005 8.688214 7.753182 4.698678 9.527670 9.007502 3.415124 7.656469 2.159660 3.867190 1.082534 3.400014 8.267661 2.147748 6.866896 5.638021 7.198780 6.130472 4.412304 5.922206 9.213563 7.544430 8.806894 4.722458 5.409913 8.008930 10.564522 9.550681 9.317867 8.698346 10.098630 8.696308 7.577355 2.475848 4.952814 0.000000 2.864527 7.142057 5.926121 5.958578 5.055211 6.559493 7.575632 5.237593 7.402404 6.013191 9.058969 6.738200 4.677545 9.783312 9.962191 3.415753 5.395998 3.866906 2.156494 3.399616 1.082533 5.418021 2.150181 7.436880 4.617994 8.192055 7.715778 5.661555 6.260673 9.202123 6.784301 7.760277 5.515863 4.772504 6.756486 10.805603 9.383670 9.933635 10.046943 10.985496 9.741535 5.593520 4.951763 2.471609 4.289152 0.000000 8.337600 4.714851 3.138827 2.103704 2.151897 4.954411 6.497829 4.941855 7.098814 6.174825 7.316942 4.486988 5.527909 7.555526 8.748278 5.801308 3.138110 7.118821 5.028223 7.706082 5.809712 1.079069 7.123078 6.838200 4.076248 7.533465 7.999157 6.796372 6.025584 7.009125 5.197048 4.837495 6.551951 5.135337 3.792920 8.287434 6.717171 8.132237 9.239632 9.416011 8.875241 4.165632 7.848661 4.025772 8.765474 5.608350 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586534 0.1338124 0.1059022 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.55D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37352296622 -1400.37352297 1 1.395138706306e+03 -7.504961258196e+03 2.596285498660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.89% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.49D+02 6.75D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 5.63D+01 1.63D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 5.25D-01 6.72D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 2.59D-03 3.68D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 5.93D-06 2.42D-04. 123 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 1.06D-08 1.07D-05. 32 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.44D-11 2.96D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.53D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 863 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.926 -13.775 238.376 -8.014 7.220 183.985 393.420 -17.858 363.679 -12.806 15.925 309.645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151142S Mon Aug 30 13:38:42 2021 9.61717514e-01 -4.17316402e-01 -9.18526970e-01 3.01925905e+02 -1.37745270e+01 2.38375983e+02 -8.01373224e+00 7.21971941e+00 1.83984950e+02 -0.0022 -0.0018 -0.0012 1.1684 3.2209 4.5425 18.1569 29.6732 39.6988 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 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF42/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RRR CONF42 gas 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2222057387 47 47 47 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 -0.0586754748 0.000000 8.949690 0.000000 8.298014 3.000626 0.000000 8.436621 2.850310 1.358839 0.000000 7.795582 4.894857 2.196501 2.258202 0.000000 8.290321 1.430398 2.487242 2.967990 4.511423 0.000000 8.927582 2.419014 3.854233 4.483522 5.924221 1.546045 0.000000 6.774072 2.421230 2.985793 3.360893 4.461284 1.553966 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4.456662 6.502915 4.502672 5.707218 5.753629 6.744359 7.226732 6.749511 2.322131 4.152609 1.752306 0.000000 6.247892 3.915550 5.179284 5.441083 6.476388 3.358885 3.327022 2.194980 2.220299 1.091663 4.736876 4.674578 2.648887 5.260272 5.325050 2.859109 5.854959 2.865794 3.905754 3.903439 4.725637 6.196771 4.709851 3.550402 2.735812 2.868513 2.398023 0.000000 7.299701 2.710789 4.752536 4.650457 6.192066 2.829464 3.129413 2.165217 2.180374 1.089894 4.292880 4.304183 3.448464 4.357246 5.248047 3.935388 5.709430 4.357784 4.614302 5.306351 5.519930 5.564564 5.809643 3.835689 2.368174 2.310128 2.981055 1.757589 0.000000 10.841472 3.211669 4.234143 4.912775 6.410477 2.799708 2.141882 4.217628 3.537370 4.555605 1.098576 2.826264 4.830270 2.138245 2.137004 6.321409 5.315072 7.135193 7.129277 8.500983 8.493292 6.139575 9.090109 2.453773 4.967350 3.754559 4.049494 5.460699 5.000574 0.000000 8.714398 3.364184 2.064079 3.318956 3.917314 2.190435 2.751955 2.967621 4.066120 4.184155 3.450772 1.090148 2.887961 4.629422 4.378139 4.277918 2.645031 5.393567 4.798739 6.661483 6.182413 4.145883 6.981481 2.395184 3.505886 4.863985 4.552436 4.864875 4.867615 2.982525 0.000000 9.860682 2.564194 2.086586 2.804216 4.187750 2.156079 2.901463 3.526140 4.304765 4.554221 3.028699 1.091221 4.133015 3.726251 4.326630 5.501079 3.199599 6.658093 5.886871 7.904776 7.258538 3.930665 8.150305 3.146006 3.856691 4.756572 5.063722 5.491003 4.906366 2.339692 1.772111 0.000000 6.532987 4.264590 4.122412 5.004104 5.426317 2.958948 2.887463 2.179968 2.969723 2.691063 4.315354 3.496771 1.093776 5.489843 4.738171 2.142772 4.448998 2.644760 3.400224 4.030631 4.563979 5.656141 4.799424 2.280716 3.054617 4.056021 2.905016 2.648427 3.741808 4.634544 3.096947 4.447561 0.000000 6.494028 4.056753 2.756615 3.757965 3.745661 2.788016 3.470551 2.185423 4.036632 3.487743 4.798040 2.650453 1.092430 5.926734 5.570670 2.121378 2.768456 3.304496 2.703688 4.481335 4.051793 4.179446 4.763401 3.000450 2.593281 5.042780 4.336433 3.718358 4.306294 4.767871 2.254700 3.718181 1.753295 0.000000 8.783198 0.970738 2.583128 2.057277 4.220728 1.954736 3.259005 2.670077 3.794182 3.374635 3.899371 2.503111 4.027304 3.877847 5.394095 4.973651 3.843940 6.070760 5.148772 7.109998 6.332109 3.289466 7.208860 4.030943 2.422163 3.967753 4.843925 4.373609 3.142575 3.921457 3.550786 2.685849 4.669904 4.125988 0.000000 12.287321 3.941551 6.065525 6.307863 8.224922 4.294154 3.536254 5.607976 4.200504 5.388719 2.165297 4.825666 6.606798 1.094431 2.742281 7.977478 7.321295 8.639565 8.806236 9.948246 10.092367 7.626889 10.597024 4.278484 6.246604 3.731802 4.757815 6.330502 5.444910 2.442558 5.276061 4.238065 6.410412 6.805116 4.731769 0.000000 10.997201 2.310492 4.824815 4.822782 6.895436 3.064039 2.858684 4.330128 3.443390 4.215795 2.186313 3.806148 5.574155 1.087772 3.479298 6.838757 6.154255 7.617533 7.501393 8.851192 8.748593 6.143901 9.346005 3.855759 4.769333 3.015177 4.325953 5.261534 4.081256 2.513820 4.538433 3.367502 5.635105 5.816445 3.057434 1.776373 0.000000 11.134485 3.439284 6.051489 6.209928 8.163166 3.817228 2.929060 4.761896 2.933027 4.126285 2.184919 4.863692 5.865647 1.093918 2.767750 7.069675 7.316600 7.550867 7.978900 8.788613 9.160329 7.514889 9.510573 3.840776 5.426458 2.174854 3.504828 4.979739 4.084583 3.062084 5.353971 4.637977 5.643983 6.331105 4.351998 1.760281 1.765627 0.000000 10.934017 4.795765 6.546663 7.189500 8.664516 4.321286 2.802470 5.042488 2.920119 4.469756 2.181494 5.139720 5.495886 2.799098 1.094661 6.749295 7.556172 6.987195 7.937078 8.307479 9.125440 8.405579 9.274931 2.960625 6.036505 2.848706 2.673562 4.988516 5.001336 3.059192 5.088708 5.121659 4.825566 5.927277 5.748210 3.142279 3.796712 2.602440 0.000000 12.181105 5.173332 6.624595 7.315384 8.794205 4.793557 3.482366 5.901531 4.214751 5.685702 2.182488 5.172096 6.365895 2.733340 1.093606 7.777047 7.642491 8.232339 8.847344 9.603935 10.138017 8.555785 10.463298 3.601089 6.828509 4.144359 4.221341 6.375472 6.168533 2.483670 5.102340 4.816804 5.797817 6.528212 6.050695 2.502394 3.747514 3.057934 1.764900 0.000000 10.829333 4.971060 5.890054 6.801316 7.945940 4.132893 2.750096 4.971714 3.554568 4.907360 2.194675 4.448785 5.064116 3.484885 1.094757 6.441785 6.714005 6.834582 7.585354 8.213843 8.850996 7.925410 9.113729 2.354068 5.999619 3.933673 3.330414 5.432765 5.653641 2.489707 4.084659 4.422101 4.347462 5.200848 5.809559 3.736318 4.342944 3.797202 1.769294 1.769203 0.000000 7.960148 4.972464 2.137263 3.233946 2.147524 4.052212 5.079650 4.144687 6.108443 5.664002 5.953564 2.882502 3.640084 6.988044 6.912349 4.342583 1.079224 5.642150 4.152502 6.568160 5.328250 3.152445 6.422088 4.715215 4.104236 6.969477 6.595589 6.124138 6.243559 5.445979 2.543974 3.555965 4.285089 2.598687 4.671673 7.654648 6.673952 7.699637 7.579317 7.632695 6.535946 0.000000 4.870883 5.979905 6.094902 6.713834 6.923084 4.954733 4.866533 3.665506 4.205512 3.491504 6.319756 5.745878 2.750091 7.280460 6.558274 2.151065 6.245434 1.084934 3.387834 2.142316 3.869287 7.142355 3.379110 4.454763 4.177221 5.115340 3.837508 2.639333 4.337165 6.854981 5.462271 6.739396 2.418465 3.610354 6.319355 8.272033 7.429011 7.134145 6.302048 7.647250 6.220806 6.120332 0.000000 4.869296 4.994243 3.497563 3.747489 3.086557 4.287410 5.424396 3.204193 5.598254 4.401862 6.823903 4.283088 2.719228 7.613877 7.822091 2.156047 3.087751 3.388522 1.085702 3.870325 2.139480 3.466280 3.379692 5.296126 2.643289 6.439406 6.058686 4.421900 4.787691 6.843647 4.358733 5.303037 3.743432 2.565860 4.630297 8.580002 7.214198 7.922826 8.065466 8.789268 7.618879 3.373311 4.291258 0.000000 2.863482 7.863296 7.749884 8.157357 7.998439 7.015543 7.189286 5.533027 6.415792 5.383005 8.688214 7.753182 4.698678 9.527670 9.007502 3.415124 7.656469 2.159660 3.867190 1.082534 3.400014 8.267661 2.147748 6.866896 5.638021 7.198780 6.130472 4.412304 5.922206 9.213563 7.544430 8.806894 4.722458 5.409913 8.008930 10.564522 9.550681 9.317867 8.698346 10.098630 8.696308 7.577355 2.475848 4.952814 0.000000 2.864527 7.142057 5.926121 5.958578 5.055211 6.559493 7.575632 5.237593 7.402404 6.013191 9.058969 6.738200 4.677545 9.783312 9.962191 3.415753 5.395998 3.866906 2.156494 3.399616 1.082533 5.418021 2.150181 7.436880 4.617994 8.192055 7.715778 5.661555 6.260673 9.202123 6.784301 7.760277 5.515863 4.772504 6.756486 10.805603 9.383670 9.933635 10.046943 10.985496 9.741535 5.593520 4.951763 2.471609 4.289152 0.000000 8.337600 4.714851 3.138827 2.103704 2.151897 4.954411 6.497829 4.941855 7.098814 6.174825 7.316942 4.486988 5.527909 7.555526 8.748278 5.801308 3.138110 7.118821 5.028223 7.706082 5.809712 1.079069 7.123078 6.838200 4.076248 7.533465 7.999157 6.796372 6.025584 7.009125 5.197048 4.837495 6.551951 5.135337 3.792920 8.287434 6.717171 8.132237 9.239632 9.416011 8.875241 4.165632 7.848661 4.025772 8.765474 5.608350 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586534 0.1338124 0.1059022 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.55D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37352296612 -1400.37352297 1 1.395138706565e+03 -7.504961257540e+03 2.596285497745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT946.800S Mon Aug 30 13:39:24 2021 GINC-CIBELES2-321 PAULAPLA 30-Aug-2021 0 Wavefunction ipconazole_RRR CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.373523 RMSD=3.211e-09 Dipole=-0.7445859,-0.5531241,1.0403791 Quadrupole=-4.0569388,-2.927437,6.9843758,-5.8732216,-3.1836148,-2.7620885 PG=C01 [X(C18H24Cl1N3O1)] 0 5.8227921944 2.1192134824 -0.3728962812 0 -2.3878890649 -1.2908602569 -1.3990821985 0 -2.4463037963 1.4528580479 -0.1856752466 0 -2.5136421463 1.5532281639 -1.5391285169 0 -1.8421462682 3.5144267507 -0.6434338784 0 -1.8679074779 -0.9649186931 -0.1070220042 0 -1.8847066584 -2.2388462042 0.7688102843 0 -0.3487159233 -0.6710345829 -0.2501948906 0 -0.6872530157 -3.0693689468 0.231669555 0 0.2111902365 -2.0762643528 -0.5579286036 0 -3.2260616343 -2.9872519146 0.9548483357 0 -2.7053895194 0.1803860325 0.4891187961 0 0.3229575039 -0.0443307959 0.9977949175 0 -3.7524488019 -3.7285484186 -0.2836634144 0 -3.1117452021 -3.9613241863 2.1403230097 0 1.7003813627 0.4943125817 0.6884248359 0 -2.0425179076 2.6342197891 0.3241158293 0 2.8584301499 -0.1928996287 1.0588121386 0 1.8397866297 1.6975911078 -0.0142962522 0 4.1247634616 0.2951446577 0.7383305008 0 3.0943779792 2.2019403201 -0.3418874313 0 -2.1424961342 2.8055095772 -1.7620977379 0 4.2296926026 1.4906402888 0.0374730498 0 -1.6090653395 -1.8858125412 1.7707901069 0 -0.2004281608 0.0105371518 -1.0912760386 0 -1.0292877474 -3.8697056037 -0.4243979886 0 -0.1491179856 -3.5438241567 1.0553586147 0 1.2672277323 -2.1559008502 -0.2930286667 0 0.1285538687 -2.2727180647 -1.6267811635 0 -3.9767439329 -2.2331669709 1.2281631389 0 -2.4874093104 0.3311978181 1.5465512963 0 -3.7638853473 -0.06225491 0.3819994625 0 0.3895337101 -0.787383945 1.7976602972 0 -0.2833802461 0.7780185054 1.3844456649 0 -2.428260291 -0.4680624267 -1.912605385 0 -4.7318436149 -4.1642432824 -0.0629047108 0 -3.8454458557 -3.0648436453 -1.1404577087 0 -3.0894985582 -4.5524807618 -0.5634666645 0 -2.3730638975 -4.7416590432 1.9312527425 0 -4.0679612613 -4.4561440644 2.3320968048 0 -2.8076609416 -3.4495593462 3.0590846363 0 -1.9113140558 2.8036047389 1.3818584732 0 2.7771064473 -1.123882508 1.6099378786 0 0.9558140015 2.254992589 -0.3086526005 0 5.0172923469 -0.2437892161 1.0295720106 0 3.1932298787 3.13540159 -0.8811050261 0 -2.0905626253 3.2136057375 -2.7596702931 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF42/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 ipconazole_RRR CONF42 gas 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2113.2222057387 47 47 47 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 -0.0586754748 0.000000 8.949690 0.000000 8.298014 3.000626 0.000000 8.436621 2.850310 1.358839 0.000000 7.795582 4.894857 2.196501 2.258202 0.000000 8.290321 1.430398 2.487242 2.967990 4.511423 0.000000 8.927582 2.419014 3.854233 4.483522 5.924221 1.546045 0.000000 6.774072 2.421230 2.985793 3.360893 4.461284 1.553966 2.419850 0.000000 8.346710 2.952051 4.870213 5.276346 6.741361 2.436671 1.553121 2.469577 0.000000 7.009019 2.842466 4.433458 4.643348 5.956453 2.400219 2.485851 1.543653 1.554645 0.000000 10.474763 3.020144 4.650096 5.229094 6.836779 2.657439 1.547241 3.885371 2.641076 3.864336 0.000000 8.788174 2.414679 1.463440 2.456675 3.625423 1.538988 2.569909 2.612549 3.834066 3.833434 3.243753 0.000000 6.066951 3.827211 3.363181 4.127284 4.477283 2.620685 3.121236 1.549639 3.279989 2.561547 4.610658 3.078983 0.000000 11.220050 3.008073 5.344398 5.568483 7.499292 3.349679 2.610627 4.575468 3.177343 4.302987 1.536397 4.119866 5.641324 0.000000 11.095727 4.492520 5.930131 6.656304 8.077626 3.946662 2.520635 4.916799 3.211963 4.677169 1.538582 4.477205 5.333422 2.518014 0.000000 4.556421 4.925290 4.344866 4.882754 4.841946 3.936341 4.508822 2.537290 4.313844 3.221638 6.038387 4.421435 1.511007 6.964974 6.716939 0.000000 7.912911 4.300575 1.348535 2.205035 1.323278 3.629072 4.895858 3.758125 5.863123 5.295835 5.779234 2.547141 3.636475 6.616500 6.924092 4.326802 0.000000 4.022822 5.896662 5.691877 6.217509 6.223932 4.928839 5.173717 3.496841 4.640055 3.628883 6.696287 5.605353 2.540555 7.616218 7.142386 1.396612 5.705407 0.000000 4.021280 5.359264 4.296491 4.615008 4.153713 4.565583 5.475458 3.233509 5.400957 4.146064 6.967770 4.818087 2.521783 7.796707 7.821980 1.400404 4.008003 2.400656 0.000000 2.728618 7.035523 6.735949 7.130079 6.919325 6.181787 6.521945 4.682169 5.893400 4.756041 8.053300 6.835661 3.825741 8.904215 8.511766 2.433061 6.608949 1.394452 2.784676 0.000000 2.729844 6.585785 5.593271 5.770971 5.116915 5.891386 6.763543 4.485230 6.512788 5.163572 8.279927 6.197948 3.810676 9.058318 9.091928 2.433262 5.197896 2.784401 1.391288 2.421659 0.000000 8.114598 4.119738 2.099303 1.325018 1.358007 4.126839 5.649555 4.194026 6.372365 5.551719 6.489376 3.503726 4.670874 6.889966 7.871364 5.110225 2.095620 6.477442 4.487858 7.199487 5.459500 0.000000 1.761100 7.320712 6.679832 6.925471 6.436348 6.575057 7.199292 5.071234 6.708782 5.406077 8.745363 7.072207 4.305918 9.542413 9.383102 2.795322 6.382050 2.399542 2.399408 1.389756 1.392408 6.750713 0.000000 8.710231 3.317925 3.959223 4.858068 5.919915 2.107421 1.097531 2.673677 2.149287 2.961846 2.119813 2.667168 2.778721 3.494359 2.588890 4.217695 4.765652 4.830257 5.284117 6.220879 6.579932 5.896978 6.963901 0.000000 6.421975 2.563857 2.818574 2.816279 3.895259 2.168123 3.369932 1.092679 3.387182 2.192859 4.725232 2.966703 2.154335 5.220139 5.890219 2.648481 3.504332 3.744447 2.858061 4.704864 4.027354 3.468934 4.805284 3.711041 0.000000 9.100594 3.073475 5.513130 5.731853 7.431967 3.040032 2.194354 3.274908 1.089932 2.184731 2.739865 4.477396 4.299383 2.730446 3.304969 5.266320 6.624798 5.552762 6.276509 6.727716 7.340048 6.898346 7.523530 3.015099 4.023434 0.000000 8.353060 4.014003 5.637735 6.188884 7.454606 3.310003 2.190284 3.161840 1.092319 2.210486 3.128491 4.552460 3.531660 3.848519 3.182548 4.456662 6.502915 4.502672 5.707218 5.753629 6.744359 7.226732 6.749511 2.322131 4.152609 1.752306 0.000000 6.247892 3.915550 5.179284 5.441083 6.476388 3.358885 3.327022 2.194980 2.220299 1.091663 4.736876 4.674578 2.648887 5.260272 5.325050 2.859109 5.854959 2.865794 3.905754 3.903439 4.725637 6.196771 4.709851 3.550402 2.735812 2.868513 2.398023 0.000000 7.299701 2.710789 4.752536 4.650457 6.192066 2.829464 3.129413 2.165217 2.180374 1.089894 4.292880 4.304183 3.448464 4.357246 5.248047 3.935388 5.709430 4.357784 4.614302 5.306351 5.519930 5.564564 5.809643 3.835689 2.368174 2.310128 2.981055 1.757589 0.000000 10.841472 3.211669 4.234143 4.912775 6.410477 2.799708 2.141882 4.217628 3.537370 4.555605 1.098576 2.826264 4.830270 2.138245 2.137004 6.321409 5.315072 7.135193 7.129277 8.500983 8.493292 6.139575 9.090109 2.453773 4.967350 3.754559 4.049494 5.460699 5.000574 0.000000 8.714398 3.364184 2.064079 3.318956 3.917314 2.190435 2.751955 2.967621 4.066120 4.184155 3.450772 1.090148 2.887961 4.629422 4.378139 4.277918 2.645031 5.393567 4.798739 6.661483 6.182413 4.145883 6.981481 2.395184 3.505886 4.863985 4.552436 4.864875 4.867615 2.982525 0.000000 9.860682 2.564194 2.086586 2.804216 4.187750 2.156079 2.901463 3.526140 4.304765 4.554221 3.028699 1.091221 4.133015 3.726251 4.326630 5.501079 3.199599 6.658093 5.886871 7.904776 7.258538 3.930665 8.150305 3.146006 3.856691 4.756572 5.063722 5.491003 4.906366 2.339692 1.772111 0.000000 6.532987 4.264590 4.122412 5.004104 5.426317 2.958948 2.887463 2.179968 2.969723 2.691063 4.315354 3.496771 1.093776 5.489843 4.738171 2.142772 4.448998 2.644760 3.400224 4.030631 4.563979 5.656141 4.799424 2.280716 3.054617 4.056021 2.905016 2.648427 3.741808 4.634544 3.096947 4.447561 0.000000 6.494028 4.056753 2.756615 3.757965 3.745661 2.788016 3.470551 2.185423 4.036632 3.487743 4.798040 2.650453 1.092430 5.926734 5.570670 2.121378 2.768456 3.304496 2.703688 4.481335 4.051793 4.179446 4.763401 3.000450 2.593281 5.042780 4.336433 3.718358 4.306294 4.767871 2.254700 3.718181 1.753295 0.000000 8.783198 0.970738 2.583128 2.057277 4.220728 1.954736 3.259005 2.670077 3.794182 3.374635 3.899371 2.503111 4.027304 3.877847 5.394095 4.973651 3.843940 6.070760 5.148772 7.109998 6.332109 3.289466 7.208860 4.030943 2.422163 3.967753 4.843925 4.373609 3.142575 3.921457 3.550786 2.685849 4.669904 4.125988 0.000000 12.287321 3.941551 6.065525 6.307863 8.224922 4.294154 3.536254 5.607976 4.200504 5.388719 2.165297 4.825666 6.606798 1.094431 2.742281 7.977478 7.321295 8.639565 8.806236 9.948246 10.092367 7.626889 10.597024 4.278484 6.246604 3.731802 4.757815 6.330502 5.444910 2.442558 5.276061 4.238065 6.410412 6.805116 4.731769 0.000000 10.997201 2.310492 4.824815 4.822782 6.895436 3.064039 2.858684 4.330128 3.443390 4.215795 2.186313 3.806148 5.574155 1.087772 3.479298 6.838757 6.154255 7.617533 7.501393 8.851192 8.748593 6.143901 9.346005 3.855759 4.769333 3.015177 4.325953 5.261534 4.081256 2.513820 4.538433 3.367502 5.635105 5.816445 3.057434 1.776373 0.000000 11.134485 3.439284 6.051489 6.209928 8.163166 3.817228 2.929060 4.761896 2.933027 4.126285 2.184919 4.863692 5.865647 1.093918 2.767750 7.069675 7.316600 7.550867 7.978900 8.788613 9.160329 7.514889 9.510573 3.840776 5.426458 2.174854 3.504828 4.979739 4.084583 3.062084 5.353971 4.637977 5.643983 6.331105 4.351998 1.760281 1.765627 0.000000 10.934017 4.795765 6.546663 7.189500 8.664516 4.321286 2.802470 5.042488 2.920119 4.469756 2.181494 5.139720 5.495886 2.799098 1.094661 6.749295 7.556172 6.987195 7.937078 8.307479 9.125440 8.405579 9.274931 2.960625 6.036505 2.848706 2.673562 4.988516 5.001336 3.059192 5.088708 5.121659 4.825566 5.927277 5.748210 3.142279 3.796712 2.602440 0.000000 12.181105 5.173332 6.624595 7.315384 8.794205 4.793557 3.482366 5.901531 4.214751 5.685702 2.182488 5.172096 6.365895 2.733340 1.093606 7.777047 7.642491 8.232339 8.847344 9.603935 10.138017 8.555785 10.463298 3.601089 6.828509 4.144359 4.221341 6.375472 6.168533 2.483670 5.102340 4.816804 5.797817 6.528212 6.050695 2.502394 3.747514 3.057934 1.764900 0.000000 10.829333 4.971060 5.890054 6.801316 7.945940 4.132893 2.750096 4.971714 3.554568 4.907360 2.194675 4.448785 5.064116 3.484885 1.094757 6.441785 6.714005 6.834582 7.585354 8.213843 8.850996 7.925410 9.113729 2.354068 5.999619 3.933673 3.330414 5.432765 5.653641 2.489707 4.084659 4.422101 4.347462 5.200848 5.809559 3.736318 4.342944 3.797202 1.769294 1.769203 0.000000 7.960148 4.972464 2.137263 3.233946 2.147524 4.052212 5.079650 4.144687 6.108443 5.664002 5.953564 2.882502 3.640084 6.988044 6.912349 4.342583 1.079224 5.642150 4.152502 6.568160 5.328250 3.152445 6.422088 4.715215 4.104236 6.969477 6.595589 6.124138 6.243559 5.445979 2.543974 3.555965 4.285089 2.598687 4.671673 7.654648 6.673952 7.699637 7.579317 7.632695 6.535946 0.000000 4.870883 5.979905 6.094902 6.713834 6.923084 4.954733 4.866533 3.665506 4.205512 3.491504 6.319756 5.745878 2.750091 7.280460 6.558274 2.151065 6.245434 1.084934 3.387834 2.142316 3.869287 7.142355 3.379110 4.454763 4.177221 5.115340 3.837508 2.639333 4.337165 6.854981 5.462271 6.739396 2.418465 3.610354 6.319355 8.272033 7.429011 7.134145 6.302048 7.647250 6.220806 6.120332 0.000000 4.869296 4.994243 3.497563 3.747489 3.086557 4.287410 5.424396 3.204193 5.598254 4.401862 6.823903 4.283088 2.719228 7.613877 7.822091 2.156047 3.087751 3.388522 1.085702 3.870325 2.139480 3.466280 3.379692 5.296126 2.643289 6.439406 6.058686 4.421900 4.787691 6.843647 4.358733 5.303037 3.743432 2.565860 4.630297 8.580002 7.214198 7.922826 8.065466 8.789268 7.618879 3.373311 4.291258 0.000000 2.863482 7.863296 7.749884 8.157357 7.998439 7.015543 7.189286 5.533027 6.415792 5.383005 8.688214 7.753182 4.698678 9.527670 9.007502 3.415124 7.656469 2.159660 3.867190 1.082534 3.400014 8.267661 2.147748 6.866896 5.638021 7.198780 6.130472 4.412304 5.922206 9.213563 7.544430 8.806894 4.722458 5.409913 8.008930 10.564522 9.550681 9.317867 8.698346 10.098630 8.696308 7.577355 2.475848 4.952814 0.000000 2.864527 7.142057 5.926121 5.958578 5.055211 6.559493 7.575632 5.237593 7.402404 6.013191 9.058969 6.738200 4.677545 9.783312 9.962191 3.415753 5.395998 3.866906 2.156494 3.399616 1.082533 5.418021 2.150181 7.436880 4.617994 8.192055 7.715778 5.661555 6.260673 9.202123 6.784301 7.760277 5.515863 4.772504 6.756486 10.805603 9.383670 9.933635 10.046943 10.985496 9.741535 5.593520 4.951763 2.471609 4.289152 0.000000 8.337600 4.714851 3.138827 2.103704 2.151897 4.954411 6.497829 4.941855 7.098814 6.174825 7.316942 4.486988 5.527909 7.555526 8.748278 5.801308 3.138110 7.118821 5.028223 7.706082 5.809712 1.079069 7.123078 6.838200 4.076248 7.533465 7.999157 6.796372 6.025584 7.009125 5.197048 4.837495 6.551951 5.135337 3.792920 8.287434 6.717171 8.132237 9.239632 9.416011 8.875241 4.165632 7.848661 4.025772 8.765474 5.608350 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586534 0.1338124 0.1059022 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.55D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37352296612 -1400.37352297 1 1.395138706565e+03 -7.504961257540e+03 2.596285497745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0382 246.09 0.0063 0.000 88 90 -0.15973 88 91 -0.29548 89 90 0.51957 89 91 -0.25463 89 92 0.19582 -1400.18837131 2 Singlet-A 5.4396 227.93 0.0237 0.000 88 90 -0.12482 89 90 -0.37359 89 91 -0.24164 89 92 0.52231 3 Singlet-A 5.5511 223.35 0.1509 0.000 88 90 0.17952 89 90 0.12300 89 91 0.52422 89 92 0.38508 4 Singlet-A 5.7898 214.14 0.0069 0.000 88 90 -0.10729 89 93 0.55835 89 94 0.32241 89 95 -0.16516 89 97 0.12888 5 Singlet-A 5.9928 206.89 0.0002 0.000 89 93 -0.37962 89 94 0.43561 89 95 -0.14491 89 97 0.27113 89 98 0.17720 6 Singlet-A 6.0126 206.21 0.0085 0.000 85 92 -0.14770 87 90 0.54295 87 92 -0.37605 7 Singlet-A 6.0854 203.74 0.0129 0.000 84 90 0.14001 84 92 -0.19641 85 90 -0.35198 85 92 0.48247 86 90 0.10734 86 92 -0.11511 87 90 0.13866 8 Singlet-A 6.1106 202.90 0.0297 0.000 87 90 -0.13419 88 90 -0.40681 88 92 0.52330 9 Singlet-A 6.1896 200.31 0.0089 0.000 87 90 0.35639 87 91 0.15399 87 92 0.54602 88 91 -0.14762 10 Singlet-A 6.2508 198.35 0.0110 0.000 87 91 0.41371 88 92 0.12550 89 94 0.23828 89 97 -0.32543 89 98 -0.29098 89 99 -0.15781 PT57390.300S Mon Aug 30 14:19:19 2021 GINC-CIBELES2-321 PAULAPLA 30-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.373523 RMSD=2.611e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.8227921944 2.1192134824 -0.3728962812 0 -2.3878890649 -1.2908602569 -1.3990821985 0 -2.4463037963 1.4528580479 -0.1856752466 0 -2.5136421463 1.5532281639 -1.5391285169 0 -1.8421462682 3.5144267507 -0.6434338784 0 -1.8679074779 -0.9649186931 -0.1070220042 0 -1.8847066584 -2.2388462042 0.7688102843 0 -0.3487159233 -0.6710345829 -0.2501948906 0 -0.6872530157 -3.0693689468 0.231669555 0 0.2111902365 -2.0762643528 -0.5579286036 0 -3.2260616343 -2.9872519146 0.9548483357 0 -2.7053895194 0.1803860325 0.4891187961 0 0.3229575039 -0.0443307959 0.9977949175 0 -3.7524488019 -3.7285484186 -0.2836634144 0 -3.1117452021 -3.9613241863 2.1403230097 0 1.7003813627 0.4943125817 0.6884248359 0 -2.0425179076 2.6342197891 0.3241158293 0 2.8584301499 -0.1928996287 1.0588121386 0 1.8397866297 1.6975911078 -0.0142962522 0 4.1247634616 0.2951446577 0.7383305008 0 3.0943779792 2.2019403201 -0.3418874313 0 -2.1424961342 2.8055095772 -1.7620977379 0 4.2296926026 1.4906402888 0.0374730498 0 -1.6090653395 -1.8858125412 1.7707901069 0 -0.2004281608 0.0105371518 -1.0912760386 0 -1.0292877474 -3.8697056037 -0.4243979886 0 -0.1491179856 -3.5438241567 1.0553586147 0 1.2672277323 -2.1559008502 -0.2930286667 0 0.1285538687 -2.2727180647 -1.6267811635 0 -3.9767439329 -2.2331669709 1.2281631389 0 -2.4874093104 0.3311978181 1.5465512963 0 -3.7638853473 -0.06225491 0.3819994625 0 0.3895337101 -0.787383945 1.7976602972 0 -0.2833802461 0.7780185054 1.3844456649 0 -2.428260291 -0.4680624267 -1.912605385 0 -4.7318436149 -4.1642432824 -0.0629047108 0 -3.8454458557 -3.0648436453 -1.1404577087 0 -3.0894985582 -4.5524807618 -0.5634666645 0 -2.3730638975 -4.7416590432 1.9312527425 0 -4.0679612613 -4.4561440644 2.3320968048 0 -2.8076609416 -3.4495593462 3.0590846363 0 -1.9113140558 2.8036047389 1.3818584732 0 2.7771064473 -1.123882508 1.6099378786 0 0.9558140015 2.254992589 -0.3086526005 0 5.0172923469 -0.2437892161 1.0295720106 0 3.1932298787 3.13540159 -0.8811050261 0 -2.0905626253 3.2136057375 -2.7596702931 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF42/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RRR CONF42 gas 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2113.2222057387 47 47 47 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 -0.0586754748 0.000000 8.949690 0.000000 8.298014 3.000626 0.000000 8.436621 2.850310 1.358839 0.000000 7.795582 4.894857 2.196501 2.258202 0.000000 8.290321 1.430398 2.487242 2.967990 4.511423 0.000000 8.927582 2.419014 3.854233 4.483522 5.924221 1.546045 0.000000 6.774072 2.421230 2.985793 3.360893 4.461284 1.553966 2.419850 0.000000 8.346710 2.952051 4.870213 5.276346 6.741361 2.436671 1.553121 2.469577 0.000000 7.009019 2.842466 4.433458 4.643348 5.956453 2.400219 2.485851 1.543653 1.554645 0.000000 10.474763 3.020144 4.650096 5.229094 6.836779 2.657439 1.547241 3.885371 2.641076 3.864336 0.000000 8.788174 2.414679 1.463440 2.456675 3.625423 1.538988 2.569909 2.612549 3.834066 3.833434 3.243753 0.000000 6.066951 3.827211 3.363181 4.127284 4.477283 2.620685 3.121236 1.549639 3.279989 2.561547 4.610658 3.078983 0.000000 11.220050 3.008073 5.344398 5.568483 7.499292 3.349679 2.610627 4.575468 3.177343 4.302987 1.536397 4.119866 5.641324 0.000000 11.095727 4.492520 5.930131 6.656304 8.077626 3.946662 2.520635 4.916799 3.211963 4.677169 1.538582 4.477205 5.333422 2.518014 0.000000 4.556421 4.925290 4.344866 4.882754 4.841946 3.936341 4.508822 2.537290 4.313844 3.221638 6.038387 4.421435 1.511007 6.964974 6.716939 0.000000 7.912911 4.300575 1.348535 2.205035 1.323278 3.629072 4.895858 3.758125 5.863123 5.295835 5.779234 2.547141 3.636475 6.616500 6.924092 4.326802 0.000000 4.022822 5.896662 5.691877 6.217509 6.223932 4.928839 5.173717 3.496841 4.640055 3.628883 6.696287 5.605353 2.540555 7.616218 7.142386 1.396612 5.705407 0.000000 4.021280 5.359264 4.296491 4.615008 4.153713 4.565583 5.475458 3.233509 5.400957 4.146064 6.967770 4.818087 2.521783 7.796707 7.821980 1.400404 4.008003 2.400656 0.000000 2.728618 7.035523 6.735949 7.130079 6.919325 6.181787 6.521945 4.682169 5.893400 4.756041 8.053300 6.835661 3.825741 8.904215 8.511766 2.433061 6.608949 1.394452 2.784676 0.000000 2.729844 6.585785 5.593271 5.770971 5.116915 5.891386 6.763543 4.485230 6.512788 5.163572 8.279927 6.197948 3.810676 9.058318 9.091928 2.433262 5.197896 2.784401 1.391288 2.421659 0.000000 8.114598 4.119738 2.099303 1.325018 1.358007 4.126839 5.649555 4.194026 6.372365 5.551719 6.489376 3.503726 4.670874 6.889966 7.871364 5.110225 2.095620 6.477442 4.487858 7.199487 5.459500 0.000000 1.761100 7.320712 6.679832 6.925471 6.436348 6.575057 7.199292 5.071234 6.708782 5.406077 8.745363 7.072207 4.305918 9.542413 9.383102 2.795322 6.382050 2.399542 2.399408 1.389756 1.392408 6.750713 0.000000 8.710231 3.317925 3.959223 4.858068 5.919915 2.107421 1.097531 2.673677 2.149287 2.961846 2.119813 2.667168 2.778721 3.494359 2.588890 4.217695 4.765652 4.830257 5.284117 6.220879 6.579932 5.896978 6.963901 0.000000 6.421975 2.563857 2.818574 2.816279 3.895259 2.168123 3.369932 1.092679 3.387182 2.192859 4.725232 2.966703 2.154335 5.220139 5.890219 2.648481 3.504332 3.744447 2.858061 4.704864 4.027354 3.468934 4.805284 3.711041 0.000000 9.100594 3.073475 5.513130 5.731853 7.431967 3.040032 2.194354 3.274908 1.089932 2.184731 2.739865 4.477396 4.299383 2.730446 3.304969 5.266320 6.624798 5.552762 6.276509 6.727716 7.340048 6.898346 7.523530 3.015099 4.023434 0.000000 8.353060 4.014003 5.637735 6.188884 7.454606 3.310003 2.190284 3.161840 1.092319 2.210486 3.128491 4.552460 3.531660 3.848519 3.182548 4.456662 6.502915 4.502672 5.707218 5.753629 6.744359 7.226732 6.749511 2.322131 4.152609 1.752306 0.000000 6.247892 3.915550 5.179284 5.441083 6.476388 3.358885 3.327022 2.194980 2.220299 1.091663 4.736876 4.674578 2.648887 5.260272 5.325050 2.859109 5.854959 2.865794 3.905754 3.903439 4.725637 6.196771 4.709851 3.550402 2.735812 2.868513 2.398023 0.000000 7.299701 2.710789 4.752536 4.650457 6.192066 2.829464 3.129413 2.165217 2.180374 1.089894 4.292880 4.304183 3.448464 4.357246 5.248047 3.935388 5.709430 4.357784 4.614302 5.306351 5.519930 5.564564 5.809643 3.835689 2.368174 2.310128 2.981055 1.757589 0.000000 10.841472 3.211669 4.234143 4.912775 6.410477 2.799708 2.141882 4.217628 3.537370 4.555605 1.098576 2.826264 4.830270 2.138245 2.137004 6.321409 5.315072 7.135193 7.129277 8.500983 8.493292 6.139575 9.090109 2.453773 4.967350 3.754559 4.049494 5.460699 5.000574 0.000000 8.714398 3.364184 2.064079 3.318956 3.917314 2.190435 2.751955 2.967621 4.066120 4.184155 3.450772 1.090148 2.887961 4.629422 4.378139 4.277918 2.645031 5.393567 4.798739 6.661483 6.182413 4.145883 6.981481 2.395184 3.505886 4.863985 4.552436 4.864875 4.867615 2.982525 0.000000 9.860682 2.564194 2.086586 2.804216 4.187750 2.156079 2.901463 3.526140 4.304765 4.554221 3.028699 1.091221 4.133015 3.726251 4.326630 5.501079 3.199599 6.658093 5.886871 7.904776 7.258538 3.930665 8.150305 3.146006 3.856691 4.756572 5.063722 5.491003 4.906366 2.339692 1.772111 0.000000 6.532987 4.264590 4.122412 5.004104 5.426317 2.958948 2.887463 2.179968 2.969723 2.691063 4.315354 3.496771 1.093776 5.489843 4.738171 2.142772 4.448998 2.644760 3.400224 4.030631 4.563979 5.656141 4.799424 2.280716 3.054617 4.056021 2.905016 2.648427 3.741808 4.634544 3.096947 4.447561 0.000000 6.494028 4.056753 2.756615 3.757965 3.745661 2.788016 3.470551 2.185423 4.036632 3.487743 4.798040 2.650453 1.092430 5.926734 5.570670 2.121378 2.768456 3.304496 2.703688 4.481335 4.051793 4.179446 4.763401 3.000450 2.593281 5.042780 4.336433 3.718358 4.306294 4.767871 2.254700 3.718181 1.753295 0.000000 8.783198 0.970738 2.583128 2.057277 4.220728 1.954736 3.259005 2.670077 3.794182 3.374635 3.899371 2.503111 4.027304 3.877847 5.394095 4.973651 3.843940 6.070760 5.148772 7.109998 6.332109 3.289466 7.208860 4.030943 2.422163 3.967753 4.843925 4.373609 3.142575 3.921457 3.550786 2.685849 4.669904 4.125988 0.000000 12.287321 3.941551 6.065525 6.307863 8.224922 4.294154 3.536254 5.607976 4.200504 5.388719 2.165297 4.825666 6.606798 1.094431 2.742281 7.977478 7.321295 8.639565 8.806236 9.948246 10.092367 7.626889 10.597024 4.278484 6.246604 3.731802 4.757815 6.330502 5.444910 2.442558 5.276061 4.238065 6.410412 6.805116 4.731769 0.000000 10.997201 2.310492 4.824815 4.822782 6.895436 3.064039 2.858684 4.330128 3.443390 4.215795 2.186313 3.806148 5.574155 1.087772 3.479298 6.838757 6.154255 7.617533 7.501393 8.851192 8.748593 6.143901 9.346005 3.855759 4.769333 3.015177 4.325953 5.261534 4.081256 2.513820 4.538433 3.367502 5.635105 5.816445 3.057434 1.776373 0.000000 11.134485 3.439284 6.051489 6.209928 8.163166 3.817228 2.929060 4.761896 2.933027 4.126285 2.184919 4.863692 5.865647 1.093918 2.767750 7.069675 7.316600 7.550867 7.978900 8.788613 9.160329 7.514889 9.510573 3.840776 5.426458 2.174854 3.504828 4.979739 4.084583 3.062084 5.353971 4.637977 5.643983 6.331105 4.351998 1.760281 1.765627 0.000000 10.934017 4.795765 6.546663 7.189500 8.664516 4.321286 2.802470 5.042488 2.920119 4.469756 2.181494 5.139720 5.495886 2.799098 1.094661 6.749295 7.556172 6.987195 7.937078 8.307479 9.125440 8.405579 9.274931 2.960625 6.036505 2.848706 2.673562 4.988516 5.001336 3.059192 5.088708 5.121659 4.825566 5.927277 5.748210 3.142279 3.796712 2.602440 0.000000 12.181105 5.173332 6.624595 7.315384 8.794205 4.793557 3.482366 5.901531 4.214751 5.685702 2.182488 5.172096 6.365895 2.733340 1.093606 7.777047 7.642491 8.232339 8.847344 9.603935 10.138017 8.555785 10.463298 3.601089 6.828509 4.144359 4.221341 6.375472 6.168533 2.483670 5.102340 4.816804 5.797817 6.528212 6.050695 2.502394 3.747514 3.057934 1.764900 0.000000 10.829333 4.971060 5.890054 6.801316 7.945940 4.132893 2.750096 4.971714 3.554568 4.907360 2.194675 4.448785 5.064116 3.484885 1.094757 6.441785 6.714005 6.834582 7.585354 8.213843 8.850996 7.925410 9.113729 2.354068 5.999619 3.933673 3.330414 5.432765 5.653641 2.489707 4.084659 4.422101 4.347462 5.200848 5.809559 3.736318 4.342944 3.797202 1.769294 1.769203 0.000000 7.960148 4.972464 2.137263 3.233946 2.147524 4.052212 5.079650 4.144687 6.108443 5.664002 5.953564 2.882502 3.640084 6.988044 6.912349 4.342583 1.079224 5.642150 4.152502 6.568160 5.328250 3.152445 6.422088 4.715215 4.104236 6.969477 6.595589 6.124138 6.243559 5.445979 2.543974 3.555965 4.285089 2.598687 4.671673 7.654648 6.673952 7.699637 7.579317 7.632695 6.535946 0.000000 4.870883 5.979905 6.094902 6.713834 6.923084 4.954733 4.866533 3.665506 4.205512 3.491504 6.319756 5.745878 2.750091 7.280460 6.558274 2.151065 6.245434 1.084934 3.387834 2.142316 3.869287 7.142355 3.379110 4.454763 4.177221 5.115340 3.837508 2.639333 4.337165 6.854981 5.462271 6.739396 2.418465 3.610354 6.319355 8.272033 7.429011 7.134145 6.302048 7.647250 6.220806 6.120332 0.000000 4.869296 4.994243 3.497563 3.747489 3.086557 4.287410 5.424396 3.204193 5.598254 4.401862 6.823903 4.283088 2.719228 7.613877 7.822091 2.156047 3.087751 3.388522 1.085702 3.870325 2.139480 3.466280 3.379692 5.296126 2.643289 6.439406 6.058686 4.421900 4.787691 6.843647 4.358733 5.303037 3.743432 2.565860 4.630297 8.580002 7.214198 7.922826 8.065466 8.789268 7.618879 3.373311 4.291258 0.000000 2.863482 7.863296 7.749884 8.157357 7.998439 7.015543 7.189286 5.533027 6.415792 5.383005 8.688214 7.753182 4.698678 9.527670 9.007502 3.415124 7.656469 2.159660 3.867190 1.082534 3.400014 8.267661 2.147748 6.866896 5.638021 7.198780 6.130472 4.412304 5.922206 9.213563 7.544430 8.806894 4.722458 5.409913 8.008930 10.564522 9.550681 9.317867 8.698346 10.098630 8.696308 7.577355 2.475848 4.952814 0.000000 2.864527 7.142057 5.926121 5.958578 5.055211 6.559493 7.575632 5.237593 7.402404 6.013191 9.058969 6.738200 4.677545 9.783312 9.962191 3.415753 5.395998 3.866906 2.156494 3.399616 1.082533 5.418021 2.150181 7.436880 4.617994 8.192055 7.715778 5.661555 6.260673 9.202123 6.784301 7.760277 5.515863 4.772504 6.756486 10.805603 9.383670 9.933635 10.046943 10.985496 9.741535 5.593520 4.951763 2.471609 4.289152 0.000000 8.337600 4.714851 3.138827 2.103704 2.151897 4.954411 6.497829 4.941855 7.098814 6.174825 7.316942 4.486988 5.527909 7.555526 8.748278 5.801308 3.138110 7.118821 5.028223 7.706082 5.809712 1.079069 7.123078 6.838200 4.076248 7.533465 7.999157 6.796372 6.025584 7.009125 5.197048 4.837495 6.551951 5.135337 3.792920 8.287434 6.717171 8.132237 9.239632 9.416011 8.875241 4.165632 7.848661 4.025772 8.765474 5.608350 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586534 0.1338124 0.1059022 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= 1121 RedAO= T EigKep= 1.16D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 8.24D-07 NBFU= 1116 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= 1230 1230 1230 1230 1230 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37980367974 -1400.43909153452 -0.059287854781 -1400.43897420040 0.000117334123 -1400.43940373919 -0.000429538795 -1400.43942917500 -0.000025435804 -1400.43943506220 -0.000005887200 -1400.43943581408 -0.000000751879 -1400.43943585844 -0.000000044364 -1400.43943586791 -0.000000009470 -1400.43943586851 -0.000000000599 -1400.43943586854 -0.000000000035 -1400.43943586833 0.000000000214 -1400.43943587 12 1.394859221388e+03 -7.505068247706e+03 2.596606060186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT51174.600S Mon Aug 30 14:54:54 2021 GINC-CIBELES2-321 PAULAPLA 30-Aug-2021 0 Single Point ipconazole_RRR CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4394359 RMSD=4.750e-09 Dipole=-0.755802,-0.5516792,1.0140706 Quadrupole=-4.099405,-2.8540713,6.9534763,-5.7509589,-3.050897,-2.5726681 PG=C01 [X(C18H24Cl1N3O1)] 0 5.8227921944 2.1192134824 -0.3728962812 0 -2.3878890649 -1.2908602569 -1.3990821985 0 -2.4463037963 1.4528580479 -0.1856752466 0 -2.5136421463 1.5532281639 -1.5391285169 0 -1.8421462682 3.5144267507 -0.6434338784 0 -1.8679074779 -0.9649186931 -0.1070220042 0 -1.8847066584 -2.2388462042 0.7688102843 0 -0.3487159233 -0.6710345829 -0.2501948906 0 -0.6872530157 -3.0693689468 0.231669555 0 0.2111902365 -2.0762643528 -0.5579286036 0 -3.2260616343 -2.9872519146 0.9548483357 0 -2.7053895194 0.1803860325 0.4891187961 0 0.3229575039 -0.0443307959 0.9977949175 0 -3.7524488019 -3.7285484186 -0.2836634144 0 -3.1117452021 -3.9613241863 2.1403230097 0 1.7003813627 0.4943125817 0.6884248359 0 -2.0425179076 2.6342197891 0.3241158293 0 2.8584301499 -0.1928996287 1.0588121386 0 1.8397866297 1.6975911078 -0.0142962522 0 4.1247634616 0.2951446577 0.7383305008 0 3.0943779792 2.2019403201 -0.3418874313 0 -2.1424961342 2.8055095772 -1.7620977379 0 4.2296926026 1.4906402888 0.0374730498 0 -1.6090653395 -1.8858125412 1.7707901069 0 -0.2004281608 0.0105371518 -1.0912760386 0 -1.0292877474 -3.8697056037 -0.4243979886 0 -0.1491179856 -3.5438241567 1.0553586147 0 1.2672277323 -2.1559008502 -0.2930286667 0 0.1285538687 -2.2727180647 -1.6267811635 0 -3.9767439329 -2.2331669709 1.2281631389 0 -2.4874093104 0.3311978181 1.5465512963 0 -3.7638853473 -0.06225491 0.3819994625 0 0.3895337101 -0.787383945 1.7976602972 0 -0.2833802461 0.7780185054 1.3844456649 0 -2.428260291 -0.4680624267 -1.912605385 0 -4.7318436149 -4.1642432824 -0.0629047108 0 -3.8454458557 -3.0648436453 -1.1404577087 0 -3.0894985582 -4.5524807618 -0.5634666645 0 -2.3730638975 -4.7416590432 1.9312527425 0 -4.0679612613 -4.4561440644 2.3320968048 0 -2.8076609416 -3.4495593462 3.0590846363 0 -1.9113140558 2.8036047389 1.3818584732 0 2.7771064473 -1.123882508 1.6099378786 0 0.9558140015 2.254992589 -0.3086526005 0 5.0172923469 -0.2437892161 1.0295720106 0 3.1932298787 3.13540159 -0.8811050261 0 -2.0905626253 3.2136057375 -2.7596702931