Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization ipconazole_RRR CONF9 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8393,-.0933,-.1083;-1.5298,-.0398,-1.6013;-3.3522,1.3831,.2388;-3.8734,1.5575,-.9797;-5.4992,1.5189,.5557;-1.3695,-.0592,-.2097;-1.9655,-1.3149,.5387;.148,-.1459,.0612;-.7742,-1.9097,1.3187;.2512,-.7919,1.4307;-2.6881,-2.3586,-.3265;-1.9256,1.238,.4073;.948,1.1405,-.1404;-2.9713,-3.6215,.4898;-4.0128,-1.8575,-.896;2.4267,.8727,-.1348;-4.3383,1.3609,1.1425;3.055,.3607,-1.2666;3.1978,1.0813,1.0027;4.4073,.0625,-1.2683;4.553,.7877,1.0216;-5.163,1.6309,-.7416;5.1505,.2772,-.1181;-2.7014,-.9673,1.2765;.5192,-.8772,-.6682;-.3282,-2.7288,.7467;-1.0714,-2.3248,2.282;-.0149,-.0824,2.223;1.2546,-1.1546,1.655;-2.0299,-2.6296,-1.1591;-1.4556,2.1098,-.0503;-1.7193,1.2726,1.4777;.7135,1.867,.6431;.6613,1.5945,-1.093;-2.3612,.3946,-1.8337;-3.5043,-4.3557,-.1156;-2.0668,-4.1056,.8562;-3.6011,-3.3969,1.3546;-4.6767,-1.5098,-.1001;-4.5322,-2.6633,-1.4172;-3.8987,-1.0478,-1.6104;-4.1662,1.2391,2.201;2.4769,.1928,-2.1679;2.7348,1.4812,1.897;4.8812,-.3315,-2.1567;5.1386,.9564,1.9147;-5.8812,1.7722,-1.5335; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615767/Gau-21510.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615767/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF9/opt-b3l #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 CONF9 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 1.729 1.4009 0.9664 1.3367 1.4438 1.3377 1.3134 1.3104 1.3448 1.5787 1.5439 1.5404 1.5432 1.5362 1.0985 1.5176 1.5282 1.0976 1.521 1.0941 1.0902 1.0963 1.0903 1.5302 1.5266 1.0953 1.091 1.0906 1.5028 1.0939 1.0935 1.0908 1.0893 1.0931 1.0932 1.0912 1.0858 1.392 1.39 1.0793 1.3848 1.0838 1.3867 1.0835 1.3861 1.0813 1.3845 1.0813 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 21 110.0988 120.3137 109.3033 130.3786 102.9928 102.7379 116.0226 106.7179 110.1752 104.0756 110.0971 109.3819 104.7582 116.8085 108.6427 112.7 107.4344 106.1492 104.4241 116.3618 104.6659 116.2147 107.046 107.2268 105.925 109.8118 112.5177 108.2927 113.4914 106.7366 101.5703 111.1105 112.9463 111.4173 113.02 106.8555 110.3266 113.2799 108.2742 108.0178 108.2126 108.6047 113.2417 107.2459 107.3518 110.4454 110.5834 107.7461 111.3824 110.6322 109.0984 109.0648 109.5769 106.9819 110.4803 113.1065 111.0459 107.0578 107.2081 107.6766 111.0841 110.4138 113.519 107.0728 107.7993 106.646 120.4419 121.4771 118.044 110.3988 123.1562 126.4417 121.3934 119.493 119.1135 121.4363 119.584 118.9797 119.2951 120.4942 120.2105 119.2515 120.5025 120.2459 114.5664 121.8744 123.5591 119.6883 119.7323 120.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89.7245 -154.8573 -36.2032 179.2558 -0.0548 -66.7079 55.3907 170.9446 112.438 -125.4634 -9.9094 -0.1314 -179.5097 -179.3502 1.2715 0.226 -179.9134 0.2502 179.6032 -0.3026 179.8395 123.8533 -1.6146 -121.5728 6.9535 -118.5144 121.5273 -110.1795 124.3526 4.3943 -154.6677 75.7998 -42.3224 -31.467 -160.9994 80.8783 86.1616 -43.3708 -161.4931 64.8503 -55.4446 -174.6194 -64.3586 175.3464 56.1716 -178.1401 61.565 -57.6098 19.9475 -96.7784 144.4903 147.9542 31.2282 -87.5031 -95.4703 147.8037 29.0724 169.3804 -69.3899 51.13 47.997 169.2266 -70.2535 -69.3411 51.8885 172.4084 43.8525 -74.7408 165.1942 173.4728 54.8795 -65.1855 -66.7753 174.6313 54.5664 -167.9328 70.5843 -46.8436 68.4329 -53.0501 -170.478 -51.2213 -172.7042 69.8678 -39.4297 78.9436 -160.7201 78.3155 -163.3112 -42.9749 -163.365 -44.9917 75.3446 178.7259 -61.2875 59.9039 54.4144 174.401 -64.4076 -62.9859 57.0007 178.1921 -55.7236 -174.3585 65.9509 66.7971 -51.8378 -171.5284 -176.0558 65.3093 -54.3813 79.1704 -98.5702 -158.4389 23.8204 -41.6387 140.6206 -177.6995 2.4374 0.1174 -179.7457 177.6103 -2.3578 -0.1828 179.8492 0.062 -179.7878 179.9256 0.0758 0.0673 179.9676 -179.9645 -0.0641 179.9327 -0.1823 -0.217 179.6679 -179.9962 0.1189 0.1032 -179.7817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2089.0361145995 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= 1.62D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.68D-07 NBFU= 655 Berny optimization. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00332 0.00374 0.00395 0.00479 0.00635 0.00718 0.00833 0.00913 0.01604 0.01808 0.01846 0.02176 0.02216 0.02239 0.02244 0.02263 0.02277 0.02281 0.02282 0.02286 0.02430 0.02501 0.02626 0.02640 0.03517 0.03750 0.03890 0.04162 0.04233 0.04356 0.04807 0.04887 0.04964 0.05178 0.05259 0.05334 0.05365 0.05396 0.05480 0.05520 0.05626 0.05690 0.05852 0.06294 0.06341 0.06562 0.06759 0.07327 0.07626 0.08315 0.09308 0.09822 0.10104 0.11784 0.12763 0.13326 0.14831 0.15338 0.15876 0.15977 0.15996 0.16000 0.16000 0.16000 0.16004 0.16009 0.16013 0.16028 0.16043 0.16158 0.16533 0.17738 0.18085 0.19690 0.20043 0.22000 0.22016 0.22652 0.23237 0.23707 0.24965 0.24997 0.25184 0.25718 0.26992 0.27985 0.28441 0.28720 0.29092 0.29591 0.29628 0.29864 0.30289 0.31591 0.32605 0.33221 0.33982 0.34055 0.34162 0.34205 0.34378 0.34406 0.34429 0.34458 0.34480 0.34682 0.34737 0.34753 0.34774 0.34798 0.34876 0.35220 0.35547 0.35579 0.35652 0.35825 0.35842 0.36104 0.36269 0.39920 0.41583 0.43247 0.43562 0.47205 0.47709 0.48008 0.49110 0.49114 0.50784 0.53220 0.54808 0.56547 0.60102 0.67063 -2.59573307e-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 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 3.32828 2.69008 1.83084 2.56891 2.75291 2.54842 2.50441 2.49966 2.56562 3.00411 2.93194 2.92134 2.93462 2.91898 2.07389 2.88565 2.90352 2.07296 2.89226 2.06981 2.06273 2.07487 2.06289 2.90847 2.90085 2.07154 2.05939 2.06091 2.85618 2.06901 2.06861 2.06640 2.06249 2.07140 2.06999 2.06688 2.05427 2.64440 2.64027 2.03925 2.63037 2.05086 2.63424 2.05056 2.63039 2.04577 2.62697 2.04577 2.03905 1.91472 2.09636 1.90565 2.28076 1.79375 1.79515 2.01577 1.85442 1.91179 1.82063 1.93083 1.92610 1.82774 2.03057 1.88331 1.97639 1.88146 1.85856 1.82407 2.03138 1.81146 2.03275 1.87651 1.87066 1.84756 1.91080 1.96123 1.89127 1.98325 1.86844 1.77754 1.93125 1.96587 1.94346 1.97753 1.86918 1.93458 1.97048 1.87354 1.89468 1.89686 1.89200 1.97421 1.86593 1.87498 1.91919 1.92762 1.89938 1.95239 1.92538 1.89340 1.90423 1.91159 1.87521 1.92467 1.97110 1.93100 1.87562 1.87557 1.88237 1.93417 1.92599 1.96810 1.87499 1.88417 1.87286 2.10045 2.11966 2.06246 1.92851 2.14551 2.20912 2.11791 2.08496 2.08032 2.11858 2.08755 2.07705 2.07829 2.10948 2.09541 2.07761 2.10952 2.09606 2.00169 2.12491 2.15658 2.08550 2.08616 2.11153 1.60594 -2.66823 -0.58773 3.11584 0.00161 -1.20808 0.90690 2.94329 1.89943 -2.26877 -0.23238 -0.00508 -3.13732 -3.11546 0.03549 0.00233 -3.14054 0.00605 3.13787 -0.00528 3.13762 2.13676 -0.05933 -2.14543 0.10853 -2.08756 2.10952 -1.96254 2.12455 0.03844 -2.67144 1.34336 -0.70690 -0.53366 -2.80205 1.43088 1.54064 -0.72775 -2.77801 1.12139 -0.96321 -3.05969 -1.12018 3.07840 0.98192 -3.12604 1.07255 -1.02394 0.35408 -1.68107 2.52839 2.58365 0.54849 -1.52523 -1.64820 2.59983 0.52611 2.95466 -1.19854 0.88549 0.83556 2.96555 -1.23361 -1.22910 0.90088 2.98491 0.75434 -1.31327 2.87834 3.02191 0.95430 -1.13728 -1.16323 3.05235 0.96077 -2.91837 1.24176 -0.80789 1.20021 -0.92285 -2.97250 -0.90097 -3.02403 1.20951 -0.68555 1.37332 -2.80147 1.36276 -2.86155 -0.75316 -2.84610 -0.78723 1.32116 3.11555 -1.06892 1.04298 0.94186 3.04058 -1.13071 -1.11264 0.98608 3.09798 -1.01212 -3.08680 1.10228 1.14015 -0.93454 -3.02864 -3.08545 1.12305 -0.97105 1.35739 -1.74559 -2.79062 0.38959 -0.74251 2.43770 -3.10375 0.03975 0.00047 -3.13922 3.10280 -0.03971 -0.00099 3.13969 0.00158 -3.13676 3.14127 0.00293 -0.00055 3.13950 -3.14124 -0.00119 3.14116 -0.00318 -0.00365 3.13519 3.14152 0.00268 0.00146 -3.13738 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00009 0.00009 0.00008 0.00005 0.00005 0.00004 0.00007 0.00007 0.00006 -0.00013 -0.00014 -0.00014 -0.00016 -0.00013 -0.00014 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 3.32828 2.69008 1.83083 2.56889 2.75291 2.54842 2.50440 2.49964 2.56561 3.00414 2.93194 2.92133 2.93463 2.91898 2.07389 2.88564 2.90352 2.07295 2.89225 2.06980 2.06272 2.07486 2.06290 2.90849 2.90084 2.07154 2.05938 2.06091 2.85619 2.06900 2.06861 2.06640 2.06248 2.07140 2.06998 2.06687 2.05427 2.64441 2.64026 2.03926 2.63037 2.05086 2.63424 2.05056 2.63039 2.04577 2.62697 2.04577 2.03905 1.91471 2.09640 1.90565 2.28074 1.79376 1.79515 2.01581 1.85445 1.91177 1.82063 1.93080 1.92607 1.82773 2.03058 1.88329 1.97638 1.88146 1.85858 1.82408 2.03136 1.81145 2.03274 1.87653 1.87068 1.84756 1.91082 1.96122 1.89127 1.98324 1.86846 1.77754 1.93125 1.96586 1.94345 1.97753 1.86919 1.93456 1.97050 1.87355 1.89466 1.89688 1.89201 1.97419 1.86595 1.87498 1.91921 1.92756 1.89943 1.95240 1.92536 1.89340 1.90423 1.91159 1.87522 1.92467 1.97108 1.93098 1.87563 1.87559 1.88239 1.93417 1.92598 1.96809 1.87500 1.88416 1.87288 2.10045 2.11966 2.06246 1.92851 2.14549 2.20914 2.11791 2.08496 2.08032 2.11858 2.08755 2.07705 2.07829 2.10949 2.09540 2.07760 2.10953 2.09605 2.00169 2.12491 2.15658 2.08550 2.08616 2.11153 1.60581 -2.66832 -0.58784 3.11594 0.00167 -1.20807 0.90693 2.94338 1.89950 -2.26868 -0.23223 -0.00495 -3.13735 -3.11539 0.03540 0.00211 -3.14049 0.00580 3.13778 -0.00499 3.13764 2.13675 -0.05933 -2.14545 0.10847 -2.08762 2.10945 -1.96257 2.12453 0.03841 -2.67146 1.34336 -0.70690 -0.53361 -2.80198 1.43094 1.54064 -0.72773 -2.77799 1.12144 -0.96319 -3.05970 -1.12016 3.07839 0.98188 -3.12599 1.07257 -1.02394 0.35414 -1.68101 2.52843 2.58371 0.54856 -1.52519 -1.64812 2.59991 0.52617 2.95474 -1.19849 0.88556 0.83565 2.96561 -1.23353 -1.22903 0.90093 2.98497 0.75434 -1.31326 2.87834 3.02188 0.95429 -1.13731 -1.16323 3.05236 0.96077 -2.91840 1.24174 -0.80791 1.20020 -0.92285 -2.97250 -0.90100 -3.02405 1.20948 -0.68559 1.37328 -2.80151 1.36273 -2.86159 -0.75319 -2.84611 -0.78724 1.32116 3.11554 -1.06892 1.04297 0.94187 3.04059 -1.13070 -1.11264 0.98608 3.09797 -1.01203 -3.08671 1.10236 1.14020 -0.93449 -3.02860 -3.08538 1.12312 -0.97099 1.35726 -1.74573 -2.79076 0.38944 -0.74264 2.43756 -3.10376 0.03974 0.00047 -3.13922 3.10281 -0.03969 -0.00099 3.13969 0.00158 -3.13676 3.14127 0.00293 -0.00055 3.13950 -3.14124 -0.00119 3.14116 -0.00318 -0.00365 3.13519 3.14151 0.00267 0.00145 -3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000561 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.284461e-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 1.7612 1.4235 0.9688 1.3594 1.4568 1.3486 1.3253 1.3228 1.3577 1.5897 1.5515 1.5459 1.5529 1.5447 1.0975 1.527 1.5365 1.097 1.5305 1.0953 1.0915 1.098 1.0916 1.5391 1.5351 1.0962 1.0898 1.0906 1.5114 1.0949 1.0947 1.0935 1.0914 1.0961 1.0954 1.0937 1.0871 1.3994 1.3972 1.0791 1.3919 1.0853 1.394 1.0851 1.3919 1.0826 1.3901 1.0826 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.7055 120.1128 109.1859 130.6782 102.7746 102.8544 115.4951 106.2507 109.5373 104.3147 110.6281 110.3573 104.7217 116.343 107.9055 113.2389 107.7995 106.4877 104.5118 116.3893 103.789 116.4682 107.5164 107.1807 105.8575 109.481 112.3705 108.3618 113.6319 107.054 101.8455 110.6527 112.6358 111.352 113.3041 107.096 110.8433 112.9004 107.3462 108.5571 108.6823 108.4034 113.1139 106.9099 107.4284 109.9616 110.4444 108.8265 111.864 110.316 108.484 109.1044 109.526 107.4415 110.2757 112.9358 110.6382 107.4649 107.4625 107.8521 110.8197 110.3512 112.7636 107.4293 107.9548 107.307 120.3467 121.4475 118.1701 110.4955 122.9288 126.5732 121.3471 119.4595 119.1934 121.3855 119.608 119.0065 119.0775 120.8644 120.0579 119.038 120.8668 120.0952 114.6885 121.7483 123.5631 119.4903 119.528 120.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0138 -152.8784 -33.6743 178.5244 0.0924 -69.2177 51.9616 168.6382 108.8294 -129.9912 -13.3147 -0.2911 -179.7554 -178.5025 2.0332 0.1337 -179.9399 0.3465 179.7865 -0.3028 179.7723 122.4275 -3.3993 -122.9243 6.2184 -119.6085 120.8665 -112.4454 121.7277 2.2027 -153.0623 76.9687 -40.5026 -30.5764 -160.5454 81.9834 88.2719 -41.697 -159.1683 64.2512 -55.1877 -175.3074 -64.1818 176.3794 56.2597 -179.1086 61.4525 -58.6672 20.2874 -96.3184 144.8663 148.032 31.4262 -87.3891 -94.435 148.9592 30.1439 169.2896 -68.6711 50.7347 47.8743 169.9136 -70.6806 -70.4224 51.6169 171.0226 43.2206 -75.2446 164.9168 173.1427 54.6775 -65.1611 -66.6481 174.8867 55.0481 -167.2105 71.1473 -46.2889 68.7668 -52.8753 -170.3115 -51.6218 -173.2639 69.2998 -39.2792 78.6856 -160.5125 78.0802 -163.955 -43.1532 -163.0696 -45.1048 75.697 178.5078 -61.2446 59.7582 53.9646 174.2122 -64.785 -63.7493 56.4983 177.5011 -57.9899 -176.8607 63.1561 65.3257 -53.5451 -173.5283 -176.7831 64.3461 -55.637 77.7725 -100.0149 -159.8905 22.3221 -42.5428 139.6698 -177.8319 2.2773 0.0269 -179.864 177.7772 -2.2753 -0.0568 179.8907 0.0906 -179.7234 179.9818 0.1678 -0.0317 179.8799 -179.9796 -0.068 179.9752 -0.1823 -0.2093 179.6332 179.9958 0.1534 0.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583391476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8393,-.0933,-.1083;-1.5299,-.0398,-1.6013;-3.3522,1.3831,.2388;-3.8734,1.5575,-.9797;-5.4992,1.5189,.5557;-1.3695,-.0592,-.2097;-1.9655,-1.3149,.5387;.148,-.1459,.0612;-.7742,-1.9097,1.3187;.2512,-.7919,1.4307;-2.688,-2.3586,-.3265;-1.9256,1.238,.4073;.948,1.1405,-.1404;-2.9713,-3.6215,.4898;-4.0128,-1.8575,-.896;2.4267,.8727,-.1349;-4.3383,1.3609,1.1425;3.055,.3607,-1.2666;3.1978,1.0813,1.0027;4.4073,.0625,-1.2683;4.553,.7877,1.0216;-5.163,1.6309,-.7415;5.1505,.2772,-.1181;-2.7014,-.9673,1.2765;.5192,-.8772,-.6682;-.3282,-2.7288,.7467;-1.0714,-2.3248,2.282;-.0149,-.0824,2.223;1.2546,-1.1546,1.655;-2.0299,-2.6296,-1.1591;-1.4556,2.1098,-.0503;-1.7193,1.2726,1.4777;.7135,1.867,.6431;.6613,1.5945,-1.093;-2.3612,.3946,-1.8337;-3.5043,-4.3557,-.1156;-2.0668,-4.1056,.8562;-3.6011,-3.3969,1.3546;-4.6767,-1.5098,-.1001;-4.5322,-2.6633,-1.4172;-3.8987,-1.0478,-1.6104;-4.1662,1.2391,2.201;2.4769,.1928,-2.1679;2.7348,1.4812,1.897;4.8812,-.3315,-2.1567;5.1386,.9564,1.9147;-5.8812,1.7722,-1.5335; 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9998,.2452,.1792;-1.4255,-.182,1.5902;-3.2358,-1.4914,-.3514;-3.7226,-1.8407,.8689;-5.4112,-1.6169,-.6148;-1.2742,-.0263,.1833;-1.9246,1.2866,-.4336;.2466,.1417,-.0738;-.7474,2.0188,-1.1334;.329,.9553,-1.3635;-2.7076,2.1888,.5456;-1.8053,-1.2871,-.5365;1.0944,-1.1383,-.0163;-3.0519,3.5384,-.1094;-4.0075,1.5421,1.0443;2.5737,-.832,.03;-4.2617,-1.3605,-1.2169;3.172,-.4132,1.2237;3.3709,-.9122,-1.1146;4.523,-.0828,1.2796;4.7256,-.5853,-1.0802;-5.0294,-1.9008,.6568;5.2894,-.1709,.121;-2.6365,.9778,-1.2097;.5806,.7888,.7466;-.3405,2.7817,-.4612;-1.0597,2.5298,-2.046;.0918,.328,-2.2329;1.3222,1.3755,-1.5324;-2.0591,2.3732,1.4099;-1.3056,-2.1748,-.1493;-1.6212,-1.2193,-1.6093;.8866,-1.7713,-.8851;.8096,-1.7034,.877;-2.2255,-.6954,1.7779;-3.6285,4.159,.5821;-2.1675,4.1077,-.4007;-3.6649,3.3877,-1.0055;-4.6631,1.2881,.2044;-4.5546,2.236,1.6888;-3.8329,.6361,1.6191;-4.1244,-1.0914,-2.2529;2.5727,-.3455,2.126;2.9314,-1.236,-2.0524;4.9788,.236,2.2084;5.336,-.6523,-1.9718;-5.7211,-2.158,1.444; 0.5487862 0.0968398 0.0900802 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= 667 665 665 665 667 MxSgAt= 47 MxSgA2= 47. 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= 1.03D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.83D-07 NBFU= 656 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= 667 665 665 667 667 MxSgAt= 47 MxSgA2= 47. 1 -1.28018988e-01 7.25664374e-04 -7.75230991e-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 0.014354591 -0.003130217 0.000084835 -0.000226719 -0.001191780 -0.012278856 0.009845648 -0.001156364 0.006926297 0.005986904 0.001081267 -0.018510137 -0.014615413 0.000467240 0.004806929 0.002069740 0.001275537 0.009315724 -0.003113583 -0.001556501 0.002210596 0.002608813 -0.000292507 -0.001945211 0.001113610 -0.004076783 0.003550437 0.003173594 -0.000675968 0.004087491 -0.000301847 -0.001376198 -0.001347935 0.005624627 0.004568658 0.003054200 -0.000749693 0.003702114 -0.000854860 0.000045887 -0.004773686 0.001599732 -0.003429866 0.002073392 -0.002962142 -0.001491256 0.001648813 -0.000366029 0.002688055 -0.002144452 0.016901504 -0.002719260 -0.000949419 -0.004617475 -0.002075239 0.001893219 0.004547312 0.001380847 -0.001958728 -0.004941953 0.001926891 0.001314904 0.004993219 -0.013053647 0.002219680 -0.011379656 -0.006138201 0.001212548 -0.000038588 0.000043856 0.000811202 -0.001033942 -0.001054122 0.000537219 -0.000893214 0.000236304 -0.000497688 -0.000793814 -0.000464811 -0.000459993 0.000855921 -0.000163017 0.000965605 0.000519557 0.001073428 0.000112033 -0.000055946 0.001066890 0.001144107 -0.000569824 -0.000353810 -0.000963266 -0.001308986 -0.000184632 -0.000869934 0.000113740 -0.000227473 -0.000007620 0.000923026 -0.000683276 -0.000340038 -0.000953206 -0.002074027 0.001249504 -0.000357163 -0.001065920 -0.001109137 -0.001278315 0.001103076 -0.000532097 0.000503939 -0.001099095 0.000958663 0.001570593 -0.000585122 0.000670755 0.001523471 -0.000716159 -0.001623160 -0.000760244 0.001236822 0.002015468 -0.000387956 0.000520495 -0.000185448 -0.000029669 -0.000735249 -0.000194070 -0.000879704 -0.000523725 0.000469587 0.000985265 0.000969485 -0.000380707 -0.000668500 0.001054819 0.000025936 0.000666089 -0.000279219 0.000028310 -0.000526552 0.018510137 0.004001526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37403947456 -1400.37404182905 -0.000002354497 -1400.37404182431 0.000000004746 -1400.37404185890 -0.000000034596 -1400.37404186004 -0.000000001139 -1400.37404186036 -0.000000000312 -1400.37404186038 -0.000000000022 -1400.37404186037 0.000000000004 -1400.37404186044 -0.000000000065 -1400.37404186 9 1.395144272160e+03 -7.430882202260e+03 2.559199275956e+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) PT143914.300S 2021-08-30T11:34:40.000 Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.365584 -0.132012 0.100314 -0.122003 -0.117903 -0.271827 0.485842 0.344973 -0.856698 -0.474870 0.073225 -0.618621 -0.043364 -0.574193 -0.590454 0.176339 -0.066138 -0.245547 -0.156019 -0.757191 -0.719492 -0.055733 0.605024 0.126845 0.178727 0.155417 0.163051 0.149135 0.178874 0.156490 0.207508 0.158803 0.126229 0.167806 0.235531 0.138384 0.137849 0.140993 0.146253 0.138588 0.138370 0.136525 0.127470 0.111408 0.146902 0.143918 0.139690 -0.00000 -101.55526 -19.12571 -14.42208 -14.35878 -14.32225 -10.25799 -10.24835 -10.24245 -10.24075 -10.23674 -10.19695 -10.19396 -10.19365 -10.19118 -10.18984 -10.18678 -10.18656 -10.18334 -10.17685 -10.17654 -10.17433 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23.91395 23.91876 23.92761 23.93341 23.95081 23.95509 23.95743 23.97174 23.99575 24.01206 24.06596 24.08998 24.17052 25.83491 26.12529 26.60423 35.48337 35.52677 35.67665 49.99485 215.77003 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.348847 -0.139458 0.097485 -0.116010 -0.115173 -0.339836 0.513678 0.399083 -0.848265 -0.488796 0.065865 -0.616753 -0.147134 -0.571276 -0.593167 0.275492 -0.069333 -0.059536 -0.480343 -0.902760 -0.802220 -0.058993 0.968411 0.124090 0.178616 0.156537 0.163073 0.148391 0.177498 0.158703 0.209769 0.162412 0.126150 0.171392 0.236559 0.139402 0.138333 0.141131 0.147673 0.139685 0.135538 0.140076 0.130260 0.113104 0.149893 0.147800 0.144109 -0.00000 -1.83841713e-01 3.02282512e-03 -8.36378858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4673 0.0077 -2.1259 2.1766 -180.0281 -149.6881 -140.8029 -3.5673 -1.9586 2.1600 -23.1884 7.1516 16.0368 -3.5673 -1.9586 2.1600 -11.7419 3.5723 -5.2063 0.0617 23.1083 33.0610 6.0335 -6.9032 3.9841 14.7145 -14434.1099 -2088.0994 -881.2809 -106.2445 -357.2804 30.2312 8.5138 25.7991 14.4489 -2566.5364 -2123.3923 -493.3823 -50.6978 -41.0391 17.5005 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1400.3740419 4.114E-9 6.628E-6 -17.3923965,5.8894973,11.5028993,2.023051,1.205281,2.2938816 C01 [X(C18H24Cl1N3O1)] -0.1833185 0.0791075 0.8327502 0.000002864 0.000000778 -0.000002067 -0.000002637 0.000007984 -0.000002528 -0.000002610 -0.000012996 -0.000016813 -0.000003952 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Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization ipconazole_RRR CONF9 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 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Optimization ipconazole_RRR CONF9 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/CONF9/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 1.7612 1.4235 0.9688 1.3594 1.4568 1.3486 1.3253 1.3228 1.3577 1.5897 1.5515 1.5459 1.5529 1.5447 1.0975 1.527 1.5365 1.097 1.5305 1.0953 1.0915 1.098 1.0916 1.5391 1.5351 1.0962 1.0898 1.0906 1.5114 1.0949 1.0947 1.0935 1.0914 1.0961 1.0954 1.0937 1.0871 1.3994 1.3972 1.0791 1.3919 1.0853 1.394 1.0851 1.3919 1.0826 1.3901 1.0826 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 109.7055 120.1128 109.1859 130.6782 102.7746 102.8544 115.4951 106.2507 109.5373 104.3147 110.6281 110.3573 104.7217 116.343 107.9055 113.2389 107.7995 106.4877 104.5118 116.3893 103.789 116.4682 107.5164 107.1807 105.8575 109.481 112.3705 108.3618 113.6319 107.054 101.8455 110.6527 112.6358 111.352 113.3041 107.096 110.8433 112.9004 107.3462 108.5571 108.6823 108.4034 113.1139 106.9099 107.4284 109.9616 110.4444 108.8265 111.864 110.316 108.484 109.1044 109.526 107.4415 110.2757 112.9358 110.6382 107.4649 107.4625 107.8521 110.8197 110.3512 112.7636 107.4293 107.9548 107.307 120.3467 121.4475 118.1701 110.4955 122.9288 126.5732 121.3471 119.4595 119.1934 121.3855 119.608 119.0065 119.0775 120.8644 120.0579 119.038 120.8668 120.0952 114.6885 121.7483 123.5631 119.4903 119.528 120.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 92.0138 -152.8784 -33.6743 178.5244 0.0924 -69.2177 51.9616 168.6382 108.8294 -129.9912 -13.3147 -0.2911 -179.7554 -178.5025 2.0332 0.1337 -179.9399 0.3465 179.7865 -0.3028 179.7723 122.4275 -3.3993 -122.9243 6.2184 -119.6085 120.8665 -112.4454 121.7277 2.2027 -153.0623 76.9687 -40.5026 -30.5764 -160.5454 81.9834 88.2719 -41.697 -159.1683 64.2512 -55.1877 -175.3074 -64.1818 176.3794 56.2597 -179.1086 61.4525 -58.6672 20.2874 -96.3184 144.8663 148.032 31.4262 -87.3891 -94.435 148.9592 30.1439 169.2896 -68.6711 50.7347 47.8743 169.9136 -70.6806 -70.4224 51.6169 171.0226 43.2206 -75.2446 164.9168 173.1427 54.6775 -65.1611 -66.6481 174.8867 55.0481 -167.2105 71.1473 -46.2889 68.7668 -52.8753 -170.3115 -51.6218 -173.2639 69.2998 -39.2792 78.6856 -160.5125 78.0802 -163.955 -43.1532 -163.0696 -45.1048 75.697 178.5078 -61.2446 59.7582 53.9646 174.2122 -64.785 -63.7493 56.4983 177.5011 -57.9899 -176.8607 63.1561 65.3257 -53.5451 -173.5283 -176.7831 64.3461 -55.637 77.7725 -100.0149 -159.8905 22.3221 -42.5428 139.6698 -177.8319 2.2773 0.0269 -179.864 177.7772 -2.2753 -0.0568 179.8907 0.0906 -179.7234 179.9818 0.1678 -0.0317 179.8799 -179.9796 -0.068 179.9752 -0.1823 -0.2093 179.6332 179.9958 0.1534 0.0835 -179.7589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00190 0.00209 0.00263 0.00317 0.00423 0.00510 0.00553 0.00617 0.00735 0.01026 0.01574 0.01634 0.01723 0.01749 0.01830 0.02028 0.02034 0.02241 0.02383 0.02542 0.02605 0.02830 0.02941 0.03610 0.03672 0.03844 0.03957 0.04043 0.04076 0.04129 0.04243 0.04368 0.04411 0.04461 0.04525 0.04578 0.04600 0.04628 0.04824 0.04898 0.05024 0.05336 0.05423 0.05751 0.05873 0.06264 0.06427 0.06631 0.07259 0.07393 0.07626 0.07818 0.08432 0.09403 0.10670 0.10843 0.11288 0.11560 0.11608 0.11803 0.11860 0.11980 0.12257 0.12508 0.12644 0.13221 0.14042 0.14233 0.14894 0.15254 0.15879 0.17043 0.17462 0.18009 0.18064 0.18735 0.18747 0.19146 0.19590 0.19700 0.20227 0.20632 0.21517 0.22444 0.23539 0.23859 0.24625 0.25303 0.26005 0.26283 0.26904 0.27539 0.28507 0.29021 0.29310 0.29456 0.30749 0.31444 0.32072 0.32146 0.32158 0.32498 0.32605 0.32685 0.32757 0.32931 0.33086 0.33332 0.33559 0.33668 0.33812 0.33886 0.33997 0.34428 0.34694 0.35160 0.35211 0.35493 0.35947 0.36126 0.36532 0.36835 0.37028 0.37782 0.41007 0.41033 0.41877 0.45927 0.46270 0.46349 0.49186 0.50425 0.50807 0.52998 0.59862 Angle between quadratic step and forces= 71.05 degrees. 1 2 0.00033694 0.00000007 0.00000004 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 3.32828 2.69008 1.83084 2.56891 2.75291 2.54842 2.50441 2.49966 2.56562 3.00411 2.93194 2.92134 2.93462 2.91898 2.07389 2.88565 2.90352 2.07296 2.89226 2.06981 2.06273 2.07487 2.06289 2.90847 2.90085 2.07154 2.05939 2.06091 2.85618 2.06901 2.06861 2.06640 2.06249 2.07140 2.06999 2.06688 2.05427 2.64440 2.64027 2.03925 2.63037 2.05086 2.63424 2.05056 2.63039 2.04577 2.62697 2.04577 2.03905 1.91472 2.09636 1.90565 2.28076 1.79375 1.79515 2.01577 1.85442 1.91179 1.82063 1.93083 1.92610 1.82774 2.03057 1.88331 1.97639 1.88146 1.85856 1.82407 2.03138 1.81146 2.03275 1.87651 1.87066 1.84756 1.91080 1.96123 1.89127 1.98325 1.86844 1.77754 1.93125 1.96587 1.94346 1.97753 1.86918 1.93458 1.97048 1.87354 1.89468 1.89686 1.89200 1.97421 1.86593 1.87498 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-0.97089 1.35677 -1.74626 -2.79128 0.38888 -0.74317 2.43699 -3.10380 0.03971 0.00047 -3.13920 3.10284 -0.03964 -0.00100 3.13971 0.00158 -3.13676 3.14126 0.00291 -0.00055 3.13951 -3.14125 -0.00120 3.14116 -0.00318 -0.00366 3.13519 3.14152 0.00267 0.00145 -3.13740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002228 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.591154e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.2230072497 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 -0.0583949658 0.000000 8.553358 0.000000 10.395419 2.959934 0.000000 10.945141 2.923702 1.359406 0.000000 12.575000 4.775578 2.194877 2.258911 0.000000 8.278518 1.423530 2.506024 3.123545 4.503477 0.000000 9.005852 2.549851 3.072972 3.835271 4.540846 1.589705 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4.160776 1.348566 2.207159 1.322761 3.558840 3.616950 4.887447 4.876089 5.143723 4.256607 2.549875 5.493459 5.166152 3.688177 6.968262 0.000000 4.022044 4.617886 6.686020 7.049715 8.859998 4.582696 5.622390 3.248049 5.179972 4.080350 6.465327 5.351221 2.525821 7.491940 7.443104 1.399358 7.881167 0.000000 4.022724 5.554736 6.675818 7.423869 8.824502 4.903788 5.774171 3.457697 5.054843 3.578124 7.022925 5.221914 2.537703 7.878526 8.070003 1.397170 7.646418 2.399229 0.000000 2.730054 5.957444 8.052490 8.440850 10.228862 5.900247 6.810422 4.491121 6.165737 5.064934 7.614540 6.692975 3.814261 8.510089 8.687013 2.433572 9.221425 1.391933 2.783395 0.000000 2.729072 6.717883 8.045850 8.760492 10.199759 6.156878 6.938824 4.647921 6.061165 4.667351 8.098888 6.590987 3.824032 8.856478 9.236099 2.433903 9.021657 2.784112 1.393978 2.421178 0.000000 12.228450 4.100384 2.097870 1.325275 1.357668 4.223636 4.581278 5.704500 6.074799 6.399257 4.704014 3.492145 6.207672 5.837997 3.612231 7.703417 2.095716 8.354439 8.641780 9.743743 9.995361 0.000000 1.761249 6.873794 8.639778 9.195830 10.822889 6.565543 7.380633 5.056292 6.543016 5.298872 8.348727 7.212038 4.307303 9.131778 9.498336 2.796466 9.717401 2.399625 2.399343 1.391945 1.390135 10.476502 0.000000 9.763386 3.263594 2.681953 3.666643 3.845195 2.191878 1.097453 3.209506 2.158229 2.969487 2.133681 2.504743 4.452146 2.817795 2.697877 5.653194 2.847619 6.449382 6.298404 7.653713 7.527290 4.182859 8.118477 0.000000 6.467178 2.382972 4.579210 5.044421 6.598595 2.102816 2.813622 1.096961 2.609722 2.131534 3.579486 3.412901 2.135368 4.635489 4.658962 2.667068 5.649912 2.896201 3.760786 4.072667 4.733561 6.222001 4.846194 3.769874 0.000000 7.792546 3.764230 5.162817 5.880050 6.714455 3.028568 2.178478 2.732060 1.095295 2.144369 2.639830 4.325140 4.198052 2.836956 4.153303 4.668299 5.753692 5.038232 5.276978 5.906703 6.114338 6.720275 6.383744 3.014322 2.505746 0.000000 8.667571 4.550790 4.876175 5.889723 6.178912 3.398433 2.212096 3.361312 1.091548 2.207563 3.090006 4.171716 4.713277 2.955784 4.383434 5.367824 5.106305 6.104053 5.687298 7.003700 6.641273 6.534042 7.231921 2.365215 3.676948 1.758522 0.000000 7.317507 4.144672 4.233543 5.373398 6.056692 2.798143 2.867419 2.172564 2.184429 1.097972 4.361109 3.014179 2.840517 4.969799 5.386807 3.553369 4.778666 4.688825 3.679863 5.669379 4.861594 6.288412 5.727557 2.985379 3.054241 3.057234 2.491761 0.000000 6.036783 4.441463 5.512639 6.446703 7.425294 3.413245 3.428833 2.192393 2.203657 1.091637 4.606403 4.226436 2.944476 5.082891 5.922172 2.980070 6.226129 3.770618 3.099293 4.503257 3.953816 7.474586 4.567708 3.991646 2.467392 2.426791 2.696203 1.761227 0.000000 9.386511 2.638801 4.407049 4.562627 5.590797 2.806768 2.144138 3.535093 2.883480 3.924906 1.096211 4.153383 4.930462 2.156704 2.149558 5.800048 5.068719 5.929828 6.830219 7.026571 7.809296 5.259019 7.882498 3.023704 3.149293 2.573190 3.600852 4.698813 4.591868 0.000000 8.657047 2.647880 2.057513 2.643821 4.169352 2.174336 3.527752 2.789483 4.343480 3.734072 4.635667 1.089782 2.617641 5.974231 4.747616 4.109092 3.246679 5.003719 4.939234 6.355360 6.306232 3.819847 6.898050 3.582513 3.625321 5.059237 5.078488 3.543716 4.628509 4.866530 0.000000 8.925507 3.369082 2.064770 3.308041 3.938440 2.181058 2.784521 2.774569 3.387435 2.931209 4.175975 1.090587 3.149352 5.189617 4.512313 4.520454 2.673212 5.625818 5.025934 6.883870 6.400259 4.149149 7.200628 2.453085 3.798666 4.355049 3.815965 2.391053 3.924576 4.713072 1.773153 0.000000 6.524644 3.741513 4.166172 4.932070 6.305438 2.975898 4.178205 2.174313 4.134756 2.823841 5.536061 2.757236 1.094872 6.656319 6.217154 2.136907 5.175230 3.393353 2.638713 4.556381 4.022791 6.114960 4.791531 4.480494 3.051278 4.734527 4.861617 2.618252 3.242142 5.578639 2.347321 2.667935 0.000000 6.527039 2.796258 4.233087 4.534269 6.397740 2.763382 4.258330 2.150698 4.507776 3.509839 5.256421 3.001508 1.094661 6.584847 5.810794 2.142119 5.497229 2.713940 3.339540 4.071520 4.518328 5.846484 4.794629 4.839246 2.506045 4.819685 5.473358 3.783221 3.943010 5.013184 2.397849 3.510609 1.765076 0.000000 9.409896 0.968837 2.487612 2.092730 4.089358 1.973615 2.984879 3.200089 4.245814 4.372413 3.173282 2.425472 3.799579 4.708463 2.952988 5.109404 3.681999 5.433143 6.303411 6.794478 7.516503 3.251440 7.713205 3.448803 3.337674 4.545002 5.136425 4.743753 5.275654 3.095091 2.597831 3.480292 4.234855 3.322554 0.000000 11.333241 4.971317 5.740424 6.007319 6.162069 4.818511 3.490808 5.620043 3.978011 5.450776 2.175084 5.851065 7.122211 1.093494 2.684246 7.980180 5.839666 8.219729 8.808423 9.215591 9.750042 6.220044 9.924224 3.783469 5.394612 3.714399 4.019937 6.036675 6.060398 2.517420 6.785828 6.144691 7.596552 7.358763 5.192647 0.000000 9.964651 4.787036 5.700278 6.278033 6.583164 4.269461 2.831698 4.654335 2.630014 4.134812 2.206641 5.408587 6.189346 1.091423 3.472116 6.860396 5.912052 7.182404 7.508826 8.071309 8.366608 6.738733 8.612962 3.266553 4.459022 2.258256 2.534482 4.769374 4.574156 2.509632 6.346261 5.489554 6.642612 6.653083 5.274375 1.761619 0.000000 11.180998 4.949310 4.941463 5.554615 5.314960 4.334036 2.787552 5.167562 3.225230 4.689957 2.181652 5.052908 6.641877 1.096138 2.779462 7.602560 4.790259 8.133836 8.246440 9.181919 9.283894 5.709113 9.701124 2.628137 5.277120 3.422758 2.933509 4.998093 5.403451 3.072771 6.102525 5.076003 6.880847 7.034493 5.146967 1.765394 1.768115 0.000000 11.709493 3.816233 3.173581 3.334019 3.109579 3.634878 2.811846 5.049386 4.201955 5.243067 2.179814 3.917553 6.251811 2.785378 1.095390 7.543026 3.032496 8.082212 8.433665 9.349861 9.659587 3.241568 10.059232 2.490626 5.295215 4.621622 4.426127 5.428726 6.232808 3.067872 4.836235 4.339297 6.430079 6.273105 3.514575 3.074919 3.813719 2.620876 0.000000 11.821474 3.955735 4.449192 4.240830 4.570022 4.259714 3.510416 5.526674 4.744156 5.899670 2.172668 4.992260 6.797427 2.680977 1.093743 7.935858 4.632888 8.181384 8.976888 9.378025 10.087098 4.289953 10.254555 3.696447 5.417769 4.762283 5.123406 6.372533 6.756727 2.514833 5.778378 5.605474 7.231209 6.704685 3.745140 2.404210 3.683426 3.062268 1.764615 0.000000 10.934979 2.542751 2.960691 2.590348 3.543623 3.007800 2.877209 4.444364 4.359855 5.130180 2.197613 3.529339 5.486480 3.467087 1.087074 6.762067 3.494721 7.094060 7.859098 8.393618 9.056809 2.965395 9.279648 3.090365 4.501456 4.596560 4.970863 5.507796 6.087164 2.491549 4.173182 4.330881 5.860056 5.251366 2.093316 3.678013 4.347985 3.806357 1.765151 1.756538 0.000000 11.465170 4.783325 2.136659 3.235454 2.148320 3.897835 3.715349 5.037281 4.725530 4.981207 4.538553 2.891793 5.678076 5.213456 4.221434 7.081260 1.079127 8.110741 7.583402 9.395382 8.941710 3.152819 9.752067 2.753892 5.888007 5.703505 4.748539 4.448764 6.022498 5.448415 3.680260 2.587823 5.238602 5.874950 4.473250 5.987457 5.855811 4.672261 3.462699 5.176263 4.249892 0.000000 4.872183 4.037306 6.417878 6.591407 8.536444 4.321468 5.425994 3.238500 5.218897 4.347782 6.066544 5.209860 2.720922 7.191540 6.930515 2.151699 7.675524 1.085269 3.385224 2.142177 3.869362 7.897427 3.380962 6.325645 2.675489 4.995988 6.234383 5.060489 4.232000 5.418307 4.854343 5.683692 3.734022 2.551925 4.823492 7.818578 6.977448 7.915258 7.662808 7.593056 6.500190 8.036329 0.000000 4.870895 5.776031 6.402600 7.292133 8.474147 4.914231 5.706565 3.608513 4.997154 3.471165 7.090687 4.973691 2.744073 7.897495 8.090454 2.151192 7.242524 3.386413 1.085109 3.868466 2.141869 8.435427 3.379078 6.050821 4.178586 5.420262 5.487284 3.246866 3.111274 7.065327 4.738763 4.574153 2.414674 3.647156 6.446467 8.892662 7.568436 8.123167 8.315109 9.060478 7.920910 7.060181 4.287267 0.000000 2.863919 6.447649 8.775836 9.045475 10.924957 6.577988 7.465956 5.254652 6.865476 5.907313 8.103058 7.475166 4.682551 8.987194 9.154971 3.416138 9.983322 2.157665 3.865943 1.082575 3.398971 10.350686 2.149185 8.380058 4.667634 6.473128 7.734605 6.604219 5.353726 7.398430 7.131911 7.762177 5.508651 4.787034 7.276945 9.597957 8.536160 9.745518 9.903989 9.754784 8.840420 10.224132 2.476719 4.950992 0.000000 2.863686 7.656792 8.763804 9.567555 10.875324 6.980769 7.670787 5.489502 6.696614 5.293804 8.894299 7.311693 4.695824 9.559656 10.060387 3.416030 9.653255 3.866669 2.159537 3.399517 1.082575 10.766066 2.147952 8.172971 5.663925 6.804139 7.143940 5.341391 4.518359 8.676167 7.053351 6.989589 4.714867 5.450469 8.440183 10.489671 9.023693 9.913148 10.415473 10.934607 9.930869 9.474722 4.951903 2.475644 4.288364 0.000000 13.007543 4.730480 3.137591 2.103693 2.151126 5.089970 5.459271 6.573068 6.987532 7.360517 5.364921 4.473689 7.044363 6.479646 4.097183 8.518311 3.137869 9.065278 9.526964 10.453423 10.861763 1.079016 11.266310 5.137131 6.991448 7.548609 7.475538 7.313611 8.423317 5.826084 4.694166 5.197393 7.016794 6.571019 3.803946 6.710097 7.435670 6.401802 3.811970 4.552757 3.376800 4.165787 8.516877 9.377692 10.991022 11.670154 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9998,.2452,.1792;-1.4255,-.182,1.5902;-3.2358,-1.4914,-.3514;-3.7226,-1.8407,.8689;-5.4112,-1.6169,-.6148;-1.2742,-.0263,.1833;-1.9246,1.2866,-.4336;.2466,.1417,-.0738;-.7474,2.0188,-1.1334;.329,.9553,-1.3635;-2.7076,2.1888,.5456;-1.8053,-1.2871,-.5365;1.0944,-1.1383,-.0163;-3.0519,3.5384,-.1094;-4.0075,1.5421,1.0443;2.5737,-.832,.03;-4.2617,-1.3605,-1.2169;3.172,-.4132,1.2237;3.3709,-.9122,-1.1146;4.523,-.0828,1.2796;4.7256,-.5853,-1.0802;-5.0294,-1.9008,.6568;5.2894,-.1709,.121;-2.6365,.9778,-1.2097;.5806,.7888,.7466;-.3405,2.7817,-.4612;-1.0597,2.5298,-2.046;.0918,.328,-2.2329;1.3222,1.3755,-1.5324;-2.0591,2.3732,1.4099;-1.3056,-2.1748,-.1493;-1.6212,-1.2193,-1.6093;.8866,-1.7713,-.8851;.8096,-1.7034,.877;-2.2255,-.6954,1.7779;-3.6285,4.159,.5821;-2.1675,4.1077,-.4007;-3.6649,3.3877,-1.0055;-4.6631,1.2881,.2044;-4.5546,2.236,1.6888;-3.8329,.6361,1.6191;-4.1244,-1.0914,-2.2529;2.5727,-.3455,2.126;2.9314,-1.236,-2.0524;4.9788,.236,2.2084;5.336,-.6523,-1.9718;-5.7211,-2.158,1.444; 0.5487862 0.0968398 0.0900802 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= 1.03D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.83D-07 NBFU= 656 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= 667 665 665 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37404186037 -1400.37404186 1 1.395144272134e+03 -7.430882200324e+03 2.559199274045e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 14581 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= 790000000 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 77.98% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.68D+02 6.80D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 6.44D+01 1.20D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 5.27D-01 5.85D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 3.20D-03 3.45D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 8.07D-06 2.23D-04. 121 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 1.29D-08 9.78D-06. 33 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.48D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.80D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.803 13.041 194.046 -4.727 1.676 209.285 417.467 26.803 280.826 -1.072 6.570 370.714 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142378.500S 2021-08-30T13:13:52.000 -101.55526 -19.12571 -14.42208 -14.35878 -14.32225 -10.25799 -10.24835 -10.24245 -10.24075 -10.23674 -10.19695 -10.19396 -10.19365 -10.19118 -10.18984 -10.18678 -10.18656 -10.18334 -10.17685 -10.17654 -10.17433 -10.15941 -10.15379 -9.46982 -7.23437 -7.22466 -7.22437 -1.10382 -1.03535 -0.92680 -0.89961 -0.87134 -0.85817 -0.84619 -0.80697 -0.77582 -0.76816 -0.76412 -0.72473 -0.69817 -0.68529 -0.66833 -0.65037 -0.63303 -0.62255 -0.60309 -0.59942 -0.58112 -0.56604 -0.55378 -0.52204 -0.51701 -0.50593 -0.49499 -0.49080 -0.47448 -0.46990 -0.46334 -0.45635 -0.45246 -0.44373 -0.43782 -0.43530 -0.43046 -0.42069 -0.41682 -0.40373 -0.39227 -0.38610 -0.38527 -0.37750 -0.37380 -0.36786 -0.35964 -0.35368 -0.35302 -0.34411 -0.33976 -0.33307 -0.33069 -0.32191 -0.32082 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0.32476 0.32717 0.33033 0.33428 0.33977 0.34366 0.34400 0.34892 0.35604 0.35837 0.36480 0.37292 0.37643 0.38509 0.38769 0.39731 0.40199 0.41012 0.41778 0.42316 0.42925 0.43428 0.43457 0.44170 0.44353 0.44958 0.45241 0.45605 0.45632 0.46640 0.46769 0.48220 0.48838 0.49413 0.50169 0.51232 0.51646 0.52712 0.53334 0.53852 0.54470 0.55258 0.55916 0.56717 0.56808 0.57606 0.57855 0.58156 0.58558 0.59081 0.59500 0.60092 0.60212 0.60802 0.61833 0.62791 0.63001 0.63151 0.63666 0.65124 0.65288 0.65665 0.66520 0.66759 0.67295 0.67472 0.68183 0.68614 0.68828 0.69203 0.69547 0.70277 0.70488 0.70814 0.71144 0.71474 0.71711 0.72311 0.72496 0.72835 0.73100 0.73417 0.73522 0.74138 0.74876 0.75301 0.75828 0.76109 0.76832 0.76956 0.77831 0.78448 0.78566 0.78845 0.79480 0.80313 0.81820 0.82295 0.82740 0.83142 0.84097 0.84521 0.85247 0.85722 0.86095 0.86306 0.86906 0.87297 0.87371 0.88046 0.88822 0.89037 0.90416 0.91395 0.92134 0.92726 0.93339 0.93775 0.94517 0.94688 0.95969 0.96093 0.98331 0.99432 0.99699 1.00422 1.01207 1.01941 1.02718 1.03858 1.04623 1.05839 1.07146 1.07479 1.07810 1.09217 1.10142 1.10791 1.11661 1.13382 1.14001 1.15407 1.16303 1.16663 1.17792 1.19049 1.19322 1.21283 1.21565 1.22722 1.23467 1.24148 1.25752 1.28107 1.28404 1.29009 1.29622 1.31144 1.33896 1.34116 1.35449 1.35899 1.38294 1.38815 1.39730 1.41005 1.41913 1.43195 1.44220 1.45543 1.46699 1.48019 1.48348 1.49332 1.50261 1.50621 1.51357 1.51942 1.52617 1.53716 1.54307 1.55185 1.55446 1.55785 1.55960 1.56646 1.57694 1.58671 1.59405 1.59757 1.60714 1.61020 1.61724 1.62099 1.62640 1.63178 1.63644 1.64788 1.65038 1.65836 1.66853 1.67273 1.67751 1.68399 1.69141 1.69214 1.70250 1.71412 1.71551 1.71680 1.72561 1.72729 1.74265 1.74760 1.75859 1.76417 1.76964 1.77470 1.79115 1.79891 1.80636 1.81819 1.82914 1.83118 1.84243 1.84808 1.86049 1.86563 1.87805 1.88545 1.88751 1.89580 1.90060 1.90319 1.90923 1.91454 1.93667 1.94296 1.95395 1.95774 1.96454 1.96942 1.97223 1.98184 1.99405 2.00381 2.00702 2.02306 2.03244 2.04933 2.05855 2.06703 2.06925 2.08460 2.08804 2.10607 2.12678 2.14087 2.15893 2.16592 2.17445 2.18469 2.18651 2.20081 2.21051 2.21912 2.22870 2.23568 2.25374 2.26447 2.27032 2.28267 2.29327 2.30004 2.30718 2.32084 2.32984 2.33674 2.33833 2.35484 2.36126 2.37130 2.39347 2.39805 2.40461 2.40732 2.42355 2.42895 2.43281 2.45174 2.46089 2.46862 2.48289 2.48897 2.50547 2.51488 2.52361 2.54194 2.54510 2.54660 2.56041 2.56439 2.57165 2.57781 2.59110 2.60235 2.60926 2.61670 2.62921 2.63223 2.64099 2.65741 2.66035 2.66702 2.68071 2.68499 2.69256 2.70179 2.70620 2.71714 2.72276 2.73174 2.74061 2.75104 2.75250 2.76083 2.76117 2.77051 2.77993 2.78316 2.80033 2.80853 2.82810 2.83266 2.83846 2.84581 2.85246 2.85648 2.88016 2.89224 2.90515 2.90786 2.91293 2.92284 2.93098 2.93731 2.93835 2.94444 2.95840 2.97018 2.98965 2.99136 3.02353 3.04255 3.06754 3.07417 3.08169 3.09930 3.11217 3.12739 3.13386 3.14345 3.15430 3.17206 3.17764 3.19176 3.21946 3.22650 3.24583 3.26064 3.28551 3.30208 3.34280 3.35803 3.37779 3.44384 3.48353 3.49611 3.52388 3.54261 3.56605 3.59191 3.59941 3.66243 3.67644 3.68119 3.71909 3.79827 3.80158 3.80837 3.81366 3.82340 3.82777 3.83667 3.84317 3.86445 3.90129 3.93377 3.93807 3.96442 3.98181 4.00443 4.05009 4.10068 4.13838 4.14245 4.14757 4.16336 4.20178 4.28739 4.29413 4.32843 4.35352 4.38537 4.43628 4.46697 4.66182 4.80818 4.83385 5.08707 5.23387 5.42454 5.47279 5.73433 9.77905 23.55570 23.76448 23.84873 23.85622 23.86785 23.91395 23.91876 23.92761 23.93341 23.95081 23.95509 23.95743 23.97174 23.99575 24.01206 24.06596 24.08998 24.17052 25.83491 26.12529 26.60423 35.48337 35.52677 35.67665 49.99485 215.77003 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.348847 -0.139458 0.097485 -0.116010 -0.115173 -0.339836 0.513678 0.399083 -0.848265 -0.488796 0.065865 -0.616753 -0.147134 -0.571276 -0.593167 0.275492 -0.069333 -0.059537 -0.480343 -0.902760 -0.802220 -0.058993 0.968411 0.124090 0.178616 0.156537 0.163073 0.148391 0.177498 0.158703 0.209769 0.162412 0.126150 0.171392 0.236559 0.139402 0.138333 0.141131 0.147673 0.139685 0.135538 0.140076 0.130260 0.113104 0.149893 0.147800 0.144109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C 0.348847 0.097101 0.097485 -0.116010 -0.115173 -0.339836 0.637768 0.577699 -0.528654 -0.162908 0.224567 -0.244572 0.150408 -0.152410 -0.170272 0.275492 0.070742 0.070723 -0.367239 -0.752867 -0.654420 0.085117 0.968411 -0.00000 -1.83840883e-01 3.02314322e-03 -8.36380424e-01 3.26802748e+02 1.30405279e+01 1.94046317e+02 -4.72749963e+00 1.67608430e+00 2.09285095e+02 -5.1024 -2.1836 -0.0008 -0.0003 0.0011 1.6188 24.3244 29.8799 35.0967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3173 29.8760 35.0929 55.1848 65.5715 76.5086 91.9800 115.1825 128.1324 141.0421 166.3990 203.6470 223.0584 234.0472 249.0872 259.3270 279.8107 299.2536 299.8047 323.3264 355.6769 382.6557 398.4977 403.1337 418.6963 420.2086 454.8748 472.0467 497.6198 513.0834 550.7176 566.9983 597.2566 619.8409 647.7377 663.6786 676.4977 692.0004 723.3453 744.1319 786.1538 821.6177 837.6880 850.8686 856.0282 860.0907 865.5359 893.8689 903.4195 909.2098 937.7753 949.4397 963.0406 968.6257 973.7257 975.2723 980.6386 986.6548 1021.2070 1030.5044 1032.1404 1034.1693 1069.7255 1093.3677 1101.1174 1106.1256 1127.8271 1139.3679 1146.4932 1154.9562 1166.9168 1187.2517 1198.5959 1212.2417 1215.4627 1226.0186 1229.3376 1239.2157 1258.2466 1301.3513 1309.4251 1310.5994 1318.5803 1323.6922 1330.5285 1342.6375 1346.1285 1347.9690 1356.2306 1364.5530 1374.6817 1379.5144 1390.9239 1406.6300 1409.1481 1419.5264 1429.5713 1440.6592 1469.9476 1490.1776 1491.1761 1496.5930 1505.1343 1506.6729 1508.9928 1516.8951 1522.7595 1526.0208 1535.9012 1612.5055 1635.9477 2993.6962 2998.1500 3012.6056 3014.0523 3019.7332 3022.9743 3026.9842 3028.7772 3064.3458 3071.5190 3075.7692 3080.1812 3082.9244 3087.1293 3100.2575 3129.1084 3148.7302 3160.5200 3161.4037 3196.4729 3197.5992 3245.8350 3250.9632 3700.3363 5.6130 6.7411 3.9070 3.4744 4.0983 5.1121 3.6866 4.5797 4.7296 7.7071 4.1757 2.4942 1.6515 2.2644 1.7634 2.0228 4.2310 2.9872 3.8669 5.5594 2.7916 2.6852 3.9840 3.0260 2.8637 2.4638 2.7289 2.2573 2.2413 2.1247 2.3524 2.2365 2.5070 3.3697 6.8354 3.8482 5.0844 3.6560 3.1753 3.3446 3.5785 2.4697 1.2702 2.1441 1.4473 2.1356 2.2733 2.1366 1.4092 2.3420 1.2114 1.6658 1.3624 1.9398 1.5877 5.1282 1.3596 2.2639 1.5672 3.9774 3.8645 3.3419 2.5196 2.7655 3.0615 2.0093 2.3340 2.0345 1.5976 2.2188 1.8700 1.7045 1.7705 1.1612 1.4909 2.4264 1.6195 2.3596 1.7001 1.2916 1.5750 2.9066 2.0760 1.4664 1.3126 1.9266 1.6176 1.7054 1.2545 1.5474 1.2822 2.3148 1.4401 1.4210 1.2346 1.4614 1.2151 2.3530 2.3375 1.2951 1.0500 1.0707 1.0708 1.1321 1.0643 1.1089 2.2114 1.0557 3.5460 6.4899 5.6102 1.0816 1.0727 1.0463 1.0729 1.0622 1.0657 1.0637 1.0622 1.1014 1.0993 1.0606 1.0984 1.0936 1.0985 1.0988 1.1072 1.0923 1.0892 1.0896 1.0934 1.0941 1.0966 1.1006 1.0674 0.0020 0.0035 0.0028 0.0062 0.0104 0.0176 0.0184 0.0358 0.0458 0.0903 0.0681 0.0609 0.0484 0.0731 0.0645 0.0801 0.1952 0.1576 0.2048 0.3424 0.2081 0.2317 0.3728 0.2897 0.2958 0.2563 0.3327 0.2964 0.3270 0.3296 0.4204 0.4236 0.5269 0.7628 1.6897 0.9987 1.3710 1.0315 0.9789 1.0912 1.3030 0.9823 0.5251 0.9146 0.6249 0.9308 1.0034 1.0058 0.6776 1.1407 0.6277 0.8847 0.7445 1.0723 0.8869 2.8739 0.7703 1.2985 0.9629 2.4886 2.4256 2.1058 1.6987 1.9478 2.1870 1.4484 1.7492 1.5561 1.2373 1.7438 1.5003 1.4156 1.4986 1.0054 1.2977 2.1488 1.4420 2.1349 1.5858 1.2887 1.5911 2.9415 2.1266 1.5138 1.3690 2.0463 1.7270 1.8257 1.3595 1.6976 1.4277 2.5954 1.6415 1.6566 1.4444 1.7351 1.4631 2.8774 2.9758 1.6944 1.3756 1.4130 1.4293 1.5142 1.4278 1.5034 3.0212 1.4485 4.9286 9.9424 8.8464 5.7111 5.6812 5.5949 5.7425 5.7067 5.7381 5.7423 5.7413 6.0934 6.1103 5.9116 6.1399 6.1238 6.1684 6.2222 6.3873 6.3805 6.4104 6.4160 6.5820 6.5913 6.8070 6.8536 8.6114 0.6277 0.2199 0.1745 0.1152 0.0341 0.0298 0.2477 1.9388 1.1027 0.0501 0.4554 2.3254 0.1905 0.5824 0.7624 2.9091 1.7419 0.9466 1.9271 0.6591 1.1790 1.9410 4.1996 5.2015 0.3673 3.8007 3.4114 2.5794 8.1747 55.1658 31.7215 13.7161 15.0463 3.0185 0.3003 12.5639 12.9266 24.3980 1.1908 13.5051 11.5466 20.8328 0.4342 7.4129 9.8741 27.2044 0.5553 1.9291 6.3620 5.2077 0.2099 2.2462 0.2580 8.3328 0.3366 13.6051 0.0703 0.2481 1.0740 19.8330 39.5412 5.4862 6.0652 22.0477 55.9144 13.6148 1.7296 0.3342 8.0806 2.3040 32.3516 5.8005 6.9679 2.4995 18.8345 5.5316 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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=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF9/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 CONF9 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 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8.840420 10.224132 2.476719 4.950992 0.000000 2.863686 7.656792 8.763804 9.567555 10.875324 6.980769 7.670787 5.489502 6.696614 5.293804 8.894299 7.311693 4.695824 9.559656 10.060387 3.416030 9.653255 3.866669 2.159537 3.399517 1.082575 10.766066 2.147952 8.172971 5.663925 6.804139 7.143940 5.341391 4.518359 8.676167 7.053351 6.989589 4.714867 5.450469 8.440183 10.489671 9.023693 9.913148 10.415473 10.934607 9.930869 9.474722 4.951903 2.475644 4.288364 0.000000 13.007543 4.730480 3.137591 2.103693 2.151126 5.089970 5.459271 6.573068 6.987532 7.360517 5.364921 4.473689 7.044363 6.479646 4.097183 8.518311 3.137869 9.065278 9.526964 10.453423 10.861763 1.079016 11.266310 5.137131 6.991448 7.548609 7.475538 7.313611 8.423317 5.826084 4.694166 5.197393 7.016794 6.571019 3.803946 6.710097 7.435670 6.401802 3.811970 4.552757 3.376800 4.165787 8.516877 9.377692 10.991022 11.670154 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9998,.2452,.1792;-1.4255,-.182,1.5902;-3.2358,-1.4914,-.3514;-3.7226,-1.8407,.8689;-5.4112,-1.6169,-.6148;-1.2742,-.0263,.1833;-1.9246,1.2866,-.4336;.2466,.1417,-.0738;-.7474,2.0188,-1.1334;.329,.9553,-1.3635;-2.7076,2.1888,.5456;-1.8053,-1.2871,-.5365;1.0944,-1.1383,-.0163;-3.0519,3.5384,-.1094;-4.0075,1.5421,1.0443;2.5737,-.832,.03;-4.2617,-1.3605,-1.2169;3.172,-.4132,1.2237;3.3709,-.9122,-1.1146;4.523,-.0828,1.2796;4.7256,-.5853,-1.0802;-5.0294,-1.9008,.6568;5.2894,-.1709,.121;-2.6365,.9778,-1.2097;.5806,.7888,.7466;-.3405,2.7817,-.4612;-1.0597,2.5298,-2.046;.0918,.328,-2.2329;1.3222,1.3755,-1.5324;-2.0591,2.3732,1.4099;-1.3056,-2.1748,-.1493;-1.6212,-1.2193,-1.6093;.8866,-1.7713,-.8851;.8096,-1.7034,.877;-2.2255,-.6954,1.7779;-3.6285,4.159,.5821;-2.1675,4.1077,-.4007;-3.6649,3.3877,-1.0055;-4.6631,1.2881,.2044;-4.5546,2.236,1.6888;-3.8329,.6361,1.6191;-4.1244,-1.0914,-2.2529;2.5727,-.3455,2.126;2.9314,-1.236,-2.0524;4.9788,.236,2.2084;5.336,-.6523,-1.9718;-5.7211,-2.158,1.444; 0.5487862 0.0968398 0.0900802 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= 1.03D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.83D-07 NBFU= 656 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= 667 665 665 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37404186049 -1400.37404186043 0.000000000061 -1400.37404186 2 1.395144272149e+03 -7.430882198712e+03 2.559199272419e+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. 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0.44958 0.45241 0.45605 0.45632 0.46640 0.46769 0.48220 0.48838 0.49413 0.50169 0.51232 0.51646 0.52712 0.53334 0.53852 0.54470 0.55258 0.55916 0.56717 0.56808 0.57606 0.57855 0.58156 0.58558 0.59081 0.59500 0.60092 0.60212 0.60802 0.61833 0.62791 0.63001 0.63151 0.63666 0.65124 0.65288 0.65665 0.66520 0.66759 0.67295 0.67472 0.68183 0.68614 0.68828 0.69203 0.69547 0.70277 0.70488 0.70814 0.71144 0.71474 0.71711 0.72311 0.72496 0.72835 0.73100 0.73417 0.73522 0.74138 0.74876 0.75301 0.75828 0.76109 0.76832 0.76956 0.77831 0.78448 0.78566 0.78845 0.79480 0.80313 0.81820 0.82295 0.82740 0.83142 0.84097 0.84521 0.85247 0.85722 0.86095 0.86306 0.86906 0.87297 0.87371 0.88046 0.88822 0.89037 0.90416 0.91395 0.92134 0.92726 0.93339 0.93775 0.94517 0.94688 0.95969 0.96093 0.98331 0.99432 0.99699 1.00422 1.01207 1.01941 1.02718 1.03858 1.04623 1.05839 1.07146 1.07479 1.07810 1.09217 1.10142 1.10791 1.11661 1.13382 1.14001 1.15407 1.16303 1.16663 1.17792 1.19049 1.19322 1.21283 1.21565 1.22722 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2.32084 2.32984 2.33674 2.33833 2.35484 2.36126 2.37130 2.39347 2.39805 2.40461 2.40732 2.42355 2.42895 2.43281 2.45174 2.46089 2.46862 2.48289 2.48897 2.50547 2.51488 2.52361 2.54194 2.54510 2.54660 2.56041 2.56439 2.57165 2.57781 2.59110 2.60235 2.60926 2.61670 2.62921 2.63223 2.64099 2.65741 2.66035 2.66702 2.68071 2.68499 2.69256 2.70179 2.70620 2.71714 2.72276 2.73174 2.74061 2.75104 2.75250 2.76083 2.76117 2.77051 2.77993 2.78316 2.80033 2.80853 2.82810 2.83266 2.83846 2.84581 2.85246 2.85648 2.88016 2.89224 2.90515 2.90786 2.91293 2.92284 2.93098 2.93731 2.93835 2.94444 2.95840 2.97018 2.98965 2.99136 3.02353 3.04255 3.06754 3.07417 3.08169 3.09930 3.11217 3.12739 3.13386 3.14345 3.15430 3.17206 3.17764 3.19176 3.21946 3.22650 3.24583 3.26064 3.28551 3.30208 3.34280 3.35803 3.37779 3.44384 3.48353 3.49611 3.52388 3.54261 3.56605 3.59191 3.59941 3.66243 3.67644 3.68119 3.71909 3.79827 3.80158 3.80837 3.81366 3.82340 3.82777 3.83667 3.84317 3.86445 3.90129 3.93377 3.93807 3.96442 3.98181 4.00443 4.05009 4.10068 4.13838 4.14245 4.14757 4.16336 4.20178 4.28739 4.29413 4.32843 4.35352 4.38537 4.43628 4.46697 4.66182 4.80818 4.83385 5.08707 5.23387 5.42454 5.47279 5.73433 9.77905 23.55570 23.76448 23.84873 23.85622 23.86785 23.91395 23.91876 23.92761 23.93341 23.95081 23.95509 23.95743 23.97174 23.99575 24.01206 24.06596 24.08998 24.17052 25.83491 26.12529 26.60423 35.48337 35.52677 35.67665 49.99485 215.77003 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.348847 -0.139458 0.097485 -0.116010 -0.115173 -0.339836 0.513678 0.399083 -0.848265 -0.488796 0.065865 -0.616753 -0.147134 -0.571276 -0.593167 0.275492 -0.069333 -0.059536 -0.480343 -0.902760 -0.802220 -0.058993 0.968411 0.124090 0.178616 0.156537 0.163073 0.148391 0.177498 0.158703 0.209769 0.162412 0.126150 0.171392 0.236559 0.139402 0.138333 0.141131 0.147673 0.139685 0.135538 0.140076 0.130260 0.113104 0.149893 0.147800 0.144109 -0.00000 -0.4673 0.0077 -2.1259 2.1766 -180.0281 -149.6881 -140.8029 -3.5673 -1.9586 2.1600 -23.1884 7.1516 16.0368 -3.5673 -1.9586 2.1600 -11.7418 3.5723 -5.2063 0.0617 23.1083 33.0610 6.0335 -6.9032 3.9841 14.7145 -14434.1097 -2088.0994 -881.2809 -106.2445 -357.2804 30.2312 8.5138 25.7991 14.4489 -2566.5364 -2123.3923 -493.3823 -50.6978 -41.0391 17.5005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS10 PAULAPLA 2021-08-30T00:00:00.000 0 Wavefunction ipconazole_RRR CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3740419 RMSD=4.429e-09 Dipole=-0.1833182,0.0791075,0.8327507 Quadrupole=-17.3923924,5.8894954,11.5028971,2.0230509,1.2052819,2.2938822 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9152684927 -0.0573081749 -0.1757069161 0 -1.520243 -0.0646090984 -1.5906349863 0 -3.3729919397 1.380858672 0.2091306702 0 -3.8717679871 1.5829058337 -1.0392222669 0 -5.5512909122 1.4603360556 0.4663869935 0 -1.3632451335 -0.0658306172 -0.1757897138 0 -1.968605982 -1.3273200961 0.5787587955 0 0.1624626433 -0.154585544 0.0916765885 0 -0.767052339 -1.9415767644 1.347237778 0 0.2728134302 -0.8241987126 1.4596055575 0 -2.7210681175 -2.3536455988 -0.2966985709 0 -1.9363800035 1.245375031 0.4090959149 0 0.9665280197 1.1400077353 -0.1039250913 0 -3.0192587297 -3.6373520302 0.4982865711 0 -4.0421839912 -1.8072309425 -0.855712384 0 2.4553583809 0.8803693994 -0.1235174077 0 -4.3935230605 1.3076641279 1.0876455404 0 3.066962789 0.3582346281 -1.2687332898 0 3.2498109584 1.1076552606 1.0031017369 0 4.4283417162 0.0693637373 -1.2947890489 0 4.6147486807 0.82464453 0.998004945 0 -5.1797914414 1.6210887943 -0.8295329444 0 5.1917899305 0.3048930829 -0.1549722777 0 -2.690203317 -0.9624236476 1.3207506982 0 0.5178382275 -0.8730302345 -0.6572355895 0 -0.3347979079 -2.7571618673 0.7576217172 0 -1.0615505819 -2.3636503371 2.3098390418 0 0.0149019401 -0.1169800484 2.2588970589 0 1.2797543069 -1.1907013983 1.6679725994 0 -2.0669532928 -2.6063902542 -1.1392733 0 -1.467119916 2.1035195075 -0.0715357688 0 -1.7496256364 1.2974075671 1.4823128449 0 0.7377354649 1.8538446635 0.6940946005 0 0.6624622926 1.597708915 -1.0506752303 0 -2.3371383329 0.398916323 -1.8282720009 0 -3.5748436205 -4.3464775268 -0.1215483071 0 -2.1159643803 -4.142658234 0.8445944832 0 -3.6366113333 -3.4136204544 1.3759753963 0 -4.7057420783 -1.4881058046 -0.0447079692 0 -4.5658190957 -2.5832641431 -1.4212678064 0 -3.8985761929 -0.961614837 -1.5235752144 0 -4.2468748384 1.1542169078 2.1456925084 0 2.4699907076 0.1756051701 -2.1564713338 0 2.7999810809 1.5136611461 1.903253961 0 4.8943153703 -0.3302482703 -2.1864990769 0 5.2228220802 1.0058562838 1.8751471887 0 -5.8800927271 1.7703378735 -1.6367375978 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9153,-.0573,-.1757;-1.5202,-.0646,-1.5906;-3.373,1.3809,.2091;-3.8718,1.5829,-1.0392;-5.5513,1.4603,.4664;-1.3632,-.0658,-.1758;-1.9686,-1.3273,.5788;.1625,-.1546,.0917;-.7671,-1.9416,1.3472;.2728,-.8242,1.4596;-2.7211,-2.3536,-.2967;-1.9364,1.2454,.4091;.9665,1.14,-.1039;-3.0193,-3.6374,.4983;-4.0422,-1.8072,-.8557;2.4554,.8804,-.1235;-4.3935,1.3077,1.0876;3.067,.3582,-1.2687;3.2498,1.1077,1.0031;4.4283,.0694,-1.2948;4.6147,.8246,.998;-5.1798,1.6211,-.8295;5.1918,.3049,-.155;-2.6902,-.9624,1.3208;.5178,-.873,-.6572;-.3348,-2.7572,.7576;-1.0616,-2.3636,2.3098;.0149,-.117,2.2589;1.2798,-1.1907,1.668;-2.067,-2.6064,-1.1393;-1.4671,2.1035,-.0715;-1.7496,1.2974,1.4823;.7377,1.8538,.6941;.6625,1.5977,-1.0507;-2.3371,.3989,-1.8283;-3.5748,-4.3465,-.1215;-2.116,-4.1427,.8446;-3.6366,-3.4136,1.376;-4.7057,-1.4881,-.0447;-4.5658,-2.5833,-1.4213;-3.8986,-.9616,-1.5236;-4.2469,1.1542,2.1457;2.47,.1756,-2.1565;2.8,1.5137,1.9033;4.8943,-.3302,-2.1865;5.2228,1.0059,1.8751;-5.8801,1.7703,-1.6367; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF9/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 CONF9 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 2076.2230072497 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 -0.0583949658 0.000000 8.553358 0.000000 10.395419 2.959934 0.000000 10.945141 2.923702 1.359406 0.000000 12.575000 4.775578 2.194877 2.258911 0.000000 8.278518 1.423530 2.506024 3.123545 4.503477 0.000000 9.005852 2.549851 3.072972 3.835271 4.540846 1.589705 0.000000 6.758798 2.381127 3.856271 4.535728 5.949400 1.551515 2.480727 0.000000 8.055301 3.566707 4.373189 5.268437 5.936148 2.488671 1.552933 2.373556 0.000000 6.883646 3.618839 4.440480 5.405169 6.334491 2.434405 2.460281 1.527020 1.530517 0.000000 9.906906 2.890664 3.824577 4.167960 4.810293 2.663156 1.544658 3.647115 2.586601 3.793038 0.000000 8.966084 2.426551 1.456776 2.440754 3.621750 1.545909 2.578485 2.542791 3.521945 3.204254 3.750577 0.000000 6.068462 3.137744 4.357459 4.947732 6.550559 2.624320 3.894711 1.536474 3.821955 2.604606 5.083418 2.949774 0.000000 10.581390 4.401719 5.038966 5.508339 5.691979 3.994061 2.539014 4.734801 2.944284 4.435730 1.539098 5.002160 6.250786 0.000000 11.117122 3.152305 3.427189 3.399374 3.834364 3.266724 2.566661 4.616041 3.949370 4.994622 1.535061 3.918233 5.859914 2.495803 0.000000 4.557714 4.341754 5.859250 6.431532 8.049272 3.934433 4.993851 2.524839 4.528844 3.189880 6.106082 4.438949 1.511427 7.125158 7.069467 0.000000 11.460714 4.160776 1.348566 2.207159 1.322761 3.558840 3.616950 4.887447 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6.873794 8.639778 9.195830 10.822889 6.565543 7.380633 5.056292 6.543016 5.298872 8.348727 7.212038 4.307303 9.131778 9.498336 2.796466 9.717401 2.399625 2.399343 1.391945 1.390135 10.476502 0.000000 9.763386 3.263594 2.681953 3.666643 3.845195 2.191878 1.097453 3.209506 2.158229 2.969487 2.133681 2.504743 4.452146 2.817795 2.697877 5.653194 2.847619 6.449382 6.298404 7.653713 7.527290 4.182859 8.118477 0.000000 6.467178 2.382972 4.579210 5.044421 6.598595 2.102816 2.813622 1.096961 2.609722 2.131534 3.579486 3.412901 2.135368 4.635489 4.658962 2.667068 5.649912 2.896201 3.760786 4.072667 4.733561 6.222001 4.846194 3.769874 0.000000 7.792546 3.764230 5.162817 5.880050 6.714455 3.028568 2.178478 2.732060 1.095295 2.144369 2.639830 4.325140 4.198052 2.836956 4.153303 4.668299 5.753692 5.038232 5.276978 5.906703 6.114338 6.720275 6.383744 3.014322 2.505746 0.000000 8.667571 4.550790 4.876175 5.889723 6.178912 3.398433 2.212096 3.361312 1.091548 2.207563 3.090006 4.171716 4.713277 2.955784 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1.089782 2.617641 5.974231 4.747616 4.109092 3.246679 5.003719 4.939234 6.355360 6.306232 3.819847 6.898050 3.582513 3.625321 5.059237 5.078488 3.543716 4.628509 4.866530 0.000000 8.925507 3.369082 2.064770 3.308041 3.938440 2.181058 2.784521 2.774569 3.387435 2.931209 4.175975 1.090587 3.149352 5.189617 4.512313 4.520454 2.673212 5.625818 5.025934 6.883870 6.400259 4.149149 7.200628 2.453085 3.798666 4.355049 3.815965 2.391053 3.924576 4.713072 1.773153 0.000000 6.524644 3.741513 4.166172 4.932070 6.305438 2.975898 4.178205 2.174313 4.134756 2.823841 5.536061 2.757236 1.094872 6.656319 6.217154 2.136907 5.175230 3.393353 2.638713 4.556381 4.022791 6.114960 4.791531 4.480494 3.051278 4.734527 4.861617 2.618252 3.242142 5.578639 2.347321 2.667935 0.000000 6.527039 2.796258 4.233087 4.534269 6.397740 2.763382 4.258330 2.150698 4.507776 3.509839 5.256421 3.001508 1.094661 6.584847 5.810794 2.142119 5.497229 2.713940 3.339540 4.071520 4.518328 5.846484 4.794629 4.839246 2.506045 4.819685 5.473358 3.783221 3.943010 5.013184 2.397849 3.510609 1.765076 0.000000 9.409896 0.968837 2.487612 2.092730 4.089358 1.973615 2.984879 3.200089 4.245814 4.372413 3.173282 2.425472 3.799579 4.708463 2.952988 5.109404 3.681999 5.433143 6.303411 6.794478 7.516503 3.251440 7.713205 3.448803 3.337674 4.545002 5.136425 4.743753 5.275654 3.095091 2.597831 3.480292 4.234855 3.322554 0.000000 11.333241 4.971317 5.740424 6.007319 6.162069 4.818511 3.490808 5.620043 3.978011 5.450776 2.175084 5.851065 7.122211 1.093494 2.684246 7.980180 5.839666 8.219729 8.808423 9.215591 9.750042 6.220044 9.924224 3.783469 5.394612 3.714399 4.019937 6.036675 6.060398 2.517420 6.785828 6.144691 7.596552 7.358763 5.192647 0.000000 9.964651 4.787036 5.700278 6.278033 6.583164 4.269461 2.831698 4.654335 2.630014 4.134812 2.206641 5.408587 6.189346 1.091423 3.472116 6.860396 5.912052 7.182404 7.508826 8.071309 8.366608 6.738733 8.612962 3.266553 4.459022 2.258256 2.534482 4.769374 4.574156 2.509632 6.346261 5.489554 6.642612 6.653083 5.274375 1.761619 0.000000 11.180998 4.949310 4.941463 5.554615 5.314960 4.334036 2.787552 5.167562 3.225230 4.689957 2.181652 5.052908 6.641877 1.096138 2.779462 7.602560 4.790259 8.133836 8.246440 9.181919 9.283894 5.709113 9.701124 2.628137 5.277120 3.422758 2.933509 4.998093 5.403451 3.072771 6.102525 5.076003 6.880847 7.034493 5.146967 1.765394 1.768115 0.000000 11.709493 3.816233 3.173581 3.334019 3.109579 3.634878 2.811846 5.049386 4.201955 5.243067 2.179814 3.917553 6.251811 2.785378 1.095390 7.543026 3.032496 8.082212 8.433665 9.349861 9.659587 3.241568 10.059232 2.490626 5.295215 4.621622 4.426127 5.428726 6.232808 3.067872 4.836235 4.339297 6.430079 6.273105 3.514575 3.074919 3.813719 2.620876 0.000000 11.821474 3.955735 4.449192 4.240830 4.570022 4.259714 3.510416 5.526674 4.744156 5.899670 2.172668 4.992260 6.797427 2.680977 1.093743 7.935858 4.632888 8.181384 8.976888 9.378025 10.087098 4.289953 10.254555 3.696447 5.417769 4.762283 5.123406 6.372533 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8.840420 10.224132 2.476719 4.950992 0.000000 2.863686 7.656792 8.763804 9.567555 10.875324 6.980769 7.670787 5.489502 6.696614 5.293804 8.894299 7.311693 4.695824 9.559656 10.060387 3.416030 9.653255 3.866669 2.159537 3.399517 1.082575 10.766066 2.147952 8.172971 5.663925 6.804139 7.143940 5.341391 4.518359 8.676167 7.053351 6.989589 4.714867 5.450469 8.440183 10.489671 9.023693 9.913148 10.415473 10.934607 9.930869 9.474722 4.951903 2.475644 4.288364 0.000000 13.007543 4.730480 3.137591 2.103693 2.151126 5.089970 5.459271 6.573068 6.987532 7.360517 5.364921 4.473689 7.044363 6.479646 4.097183 8.518311 3.137869 9.065278 9.526964 10.453423 10.861763 1.079016 11.266310 5.137131 6.991448 7.548609 7.475538 7.313611 8.423317 5.826084 4.694166 5.197393 7.016794 6.571019 3.803946 6.710097 7.435670 6.401802 3.811970 4.552757 3.376800 4.165787 8.516877 9.377692 10.991022 11.670154 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9998,.2452,.1792;-1.4255,-.182,1.5902;-3.2358,-1.4914,-.3514;-3.7226,-1.8407,.8689;-5.4112,-1.6169,-.6148;-1.2742,-.0263,.1833;-1.9246,1.2866,-.4336;.2466,.1417,-.0738;-.7474,2.0188,-1.1334;.329,.9553,-1.3635;-2.7076,2.1888,.5456;-1.8053,-1.2871,-.5365;1.0944,-1.1383,-.0163;-3.0519,3.5384,-.1094;-4.0075,1.5421,1.0443;2.5737,-.832,.03;-4.2617,-1.3605,-1.2169;3.172,-.4132,1.2237;3.3709,-.9122,-1.1146;4.523,-.0828,1.2796;4.7256,-.5853,-1.0802;-5.0294,-1.9008,.6568;5.2894,-.1709,.121;-2.6365,.9778,-1.2097;.5806,.7888,.7466;-.3405,2.7817,-.4612;-1.0597,2.5298,-2.046;.0918,.328,-2.2329;1.3222,1.3755,-1.5324;-2.0591,2.3732,1.4099;-1.3056,-2.1748,-.1493;-1.6212,-1.2193,-1.6093;.8866,-1.7713,-.8851;.8096,-1.7034,.877;-2.2255,-.6954,1.7779;-3.6285,4.159,.5821;-2.1675,4.1077,-.4007;-3.6649,3.3877,-1.0055;-4.6631,1.2881,.2044;-4.5546,2.236,1.6888;-3.8329,.6361,1.6191;-4.1244,-1.0914,-2.2529;2.5727,-.3455,2.126;2.9314,-1.236,-2.0524;4.9788,.236,2.2084;5.336,-.6523,-1.9718;-5.7211,-2.158,1.444; 0.5487862 0.0968398 0.0900802 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= 1.03D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.83D-07 NBFU= 656 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= 667 665 665 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37404186049 -1400.37404186048 0.000000000014 -1400.37404186 2 1.395144272149e+03 -7.430882198712e+03 2.559199272419e+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 5.0458 245.72 0.0067 0.000 88 90 0.11206 88 91 0.29807 88 92 -0.14037 89 90 0.57755 89 91 -0.19498 -1400.18861345 2 Singlet-A 5.5578 223.08 0.1852 0.000 88 90 -0.21701 89 90 0.22844 89 91 0.61194 3 Singlet-A 5.6480 219.52 0.0336 0.000 88 90 0.12091 89 92 0.68226 4 Singlet-A 5.7759 214.66 0.0037 0.000 89 93 0.53353 89 94 0.40087 89 97 0.15275 5 Singlet-A 5.9938 206.85 0.0161 0.000 85 91 0.12700 85 92 0.32078 87 90 0.21018 87 91 0.24178 87 92 0.46994 6 Singlet-A 6.0441 205.13 0.0049 0.000 89 93 0.41896 89 94 -0.40191 89 97 -0.31285 89 98 0.10037 7 Singlet-A 6.0942 203.45 0.0065 0.000 84 92 0.13926 85 90 0.10789 85 91 0.18622 85 92 0.46492 87 90 -0.37134 87 91 -0.12491 87 92 -0.15832 8 Singlet-A 6.1284 202.31 0.0022 0.000 85 92 0.19727 87 90 0.51931 87 91 -0.15608 87 92 -0.32205 88 91 -0.11501 9 Singlet-A 6.2179 199.40 0.0182 0.000 87 91 0.52740 87 92 -0.26874 88 90 0.13074 89 94 0.10612 89 95 0.16722 89 97 -0.22444 10 Singlet-A 6.2254 199.16 0.0165 0.000 87 91 0.25633 87 92 -0.16940 89 94 -0.25400 89 95 -0.32437 89 97 0.40657 89 98 -0.17728 PT51924.300S 2021-08-30T13:51:22.000 -101.55526 -19.12571 -14.42208 -14.35878 -14.32225 -10.25799 -10.24835 -10.24245 -10.24075 -10.23674 -10.19695 -10.19396 -10.19365 -10.19118 -10.18984 -10.18678 -10.18656 -10.18334 -10.17685 -10.17654 -10.17433 -10.15941 -10.15379 -9.46982 -7.23437 -7.22466 -7.22437 -1.10382 -1.03535 -0.92680 -0.89961 -0.87134 -0.85817 -0.84619 -0.80697 -0.77582 -0.76816 -0.76412 -0.72473 -0.69817 -0.68529 -0.66833 -0.65037 -0.63303 -0.62255 -0.60309 -0.59942 -0.58112 -0.56604 -0.55378 -0.52204 -0.51701 -0.50593 -0.49499 -0.49080 -0.47448 -0.46990 -0.46334 -0.45635 -0.45246 -0.44373 -0.43782 -0.43530 -0.43046 -0.42069 -0.41682 -0.40373 -0.39227 -0.38610 -0.38527 -0.37750 -0.37380 -0.36786 -0.35964 -0.35368 -0.35302 -0.34411 -0.33976 -0.33307 -0.33069 -0.32191 -0.32082 -0.31879 -0.30549 -0.29954 -0.28858 -0.27637 -0.27399 -0.24929 -0.03261 -0.02883 -0.02687 -0.01382 -0.00101 0.00331 0.00768 0.01087 0.01488 0.01673 0.01977 0.02553 0.02833 0.03360 0.03719 0.04038 0.04453 0.04745 0.05358 0.05493 0.05694 0.06029 0.06268 0.06381 0.06912 0.07301 0.07776 0.08061 0.08380 0.08756 0.09136 0.09181 0.10005 0.10119 0.10393 0.10774 0.10957 0.11591 0.11813 0.12004 0.12307 0.12466 0.12717 0.13071 0.13290 0.13428 0.13903 0.13938 0.14337 0.14359 0.14895 0.15050 0.15358 0.15462 0.15992 0.16222 0.16406 0.16825 0.16984 0.17262 0.17420 0.17544 0.17712 0.18389 0.18446 0.18558 0.18810 0.19102 0.19474 0.19739 0.20093 0.20392 0.20544 0.20941 0.20965 0.21115 0.21269 0.21510 0.21908 0.21947 0.22329 0.22510 0.22769 0.22968 0.23397 0.23466 0.23786 0.24004 0.24371 0.24477 0.24822 0.25226 0.25431 0.25547 0.25934 0.26082 0.26497 0.26629 0.26769 0.27313 0.27585 0.27697 0.27822 0.28168 0.28428 0.28570 0.29123 0.29453 0.29522 0.30148 0.30618 0.30900 0.31140 0.31337 0.31924 0.32154 0.32476 0.32717 0.33033 0.33428 0.33977 0.34367 0.34400 0.34892 0.35604 0.35837 0.36480 0.37292 0.37643 0.38509 0.38769 0.39731 0.40199 0.41012 0.41778 0.42316 0.42925 0.43428 0.43457 0.44170 0.44353 0.44958 0.45241 0.45605 0.45632 0.46640 0.46769 0.48220 0.48838 0.49413 0.50169 0.51232 0.51646 0.52712 0.53334 0.53852 0.54470 0.55258 0.55916 0.56717 0.56808 0.57606 0.57855 0.58156 0.58558 0.59081 0.59500 0.60092 0.60212 0.60802 0.61833 0.62791 0.63001 0.63151 0.63666 0.65124 0.65288 0.65665 0.66520 0.66759 0.67295 0.67472 0.68183 0.68614 0.68828 0.69203 0.69547 0.70277 0.70488 0.70814 0.71144 0.71474 0.71711 0.72311 0.72496 0.72835 0.73100 0.73417 0.73522 0.74138 0.74876 0.75301 0.75828 0.76109 0.76832 0.76956 0.77831 0.78448 0.78566 0.78845 0.79480 0.80313 0.81820 0.82295 0.82740 0.83142 0.84097 0.84521 0.85247 0.85722 0.86095 0.86306 0.86906 0.87297 0.87371 0.88046 0.88822 0.89037 0.90416 0.91395 0.92134 0.92726 0.93339 0.93775 0.94517 0.94688 0.95969 0.96093 0.98331 0.99432 0.99699 1.00422 1.01207 1.01941 1.02718 1.03858 1.04623 1.05839 1.07146 1.07479 1.07810 1.09217 1.10142 1.10791 1.11661 1.13382 1.14001 1.15407 1.16303 1.16663 1.17792 1.19049 1.19322 1.21283 1.21565 1.22722 1.23467 1.24148 1.25752 1.28107 1.28404 1.29009 1.29622 1.31144 1.33896 1.34116 1.35449 1.35899 1.38294 1.38815 1.39730 1.41005 1.41913 1.43195 1.44220 1.45543 1.46699 1.48019 1.48348 1.49332 1.50261 1.50621 1.51357 1.51942 1.52617 1.53716 1.54307 1.55185 1.55446 1.55785 1.55960 1.56646 1.57694 1.58671 1.59405 1.59757 1.60714 1.61020 1.61724 1.62099 1.62640 1.63178 1.63644 1.64788 1.65038 1.65836 1.66853 1.67273 1.67751 1.68399 1.69141 1.69214 1.70250 1.71412 1.71551 1.71680 1.72561 1.72729 1.74265 1.74760 1.75859 1.76417 1.76964 1.77470 1.79115 1.79891 1.80636 1.81819 1.82914 1.83118 1.84243 1.84808 1.86049 1.86563 1.87805 1.88545 1.88751 1.89580 1.90060 1.90319 1.90923 1.91454 1.93667 1.94296 1.95395 1.95774 1.96454 1.96942 1.97223 1.98184 1.99405 2.00381 2.00702 2.02306 2.03244 2.04933 2.05855 2.06703 2.06925 2.08460 2.08804 2.10607 2.12678 2.14087 2.15893 2.16592 2.17445 2.18469 2.18651 2.20081 2.21051 2.21912 2.22870 2.23568 2.25374 2.26447 2.27032 2.28267 2.29327 2.30004 2.30718 2.32084 2.32984 2.33674 2.33833 2.35484 2.36126 2.37130 2.39347 2.39805 2.40461 2.40732 2.42355 2.42895 2.43281 2.45174 2.46089 2.46862 2.48289 2.48897 2.50547 2.51488 2.52361 2.54194 2.54510 2.54660 2.56041 2.56439 2.57165 2.57781 2.59110 2.60235 2.60926 2.61670 2.62921 2.63223 2.64099 2.65741 2.66035 2.66702 2.68071 2.68499 2.69256 2.70179 2.70620 2.71714 2.72276 2.73174 2.74061 2.75104 2.75250 2.76083 2.76117 2.77051 2.77993 2.78316 2.80033 2.80853 2.82810 2.83266 2.83846 2.84581 2.85246 2.85648 2.88016 2.89224 2.90515 2.90786 2.91293 2.92284 2.93098 2.93731 2.93835 2.94444 2.95840 2.97018 2.98965 2.99136 3.02353 3.04255 3.06754 3.07417 3.08169 3.09930 3.11217 3.12739 3.13386 3.14345 3.15430 3.17206 3.17764 3.19176 3.21946 3.22650 3.24583 3.26064 3.28551 3.30208 3.34280 3.35803 3.37779 3.44384 3.48353 3.49611 3.52388 3.54261 3.56605 3.59191 3.59941 3.66243 3.67644 3.68119 3.71909 3.79827 3.80158 3.80837 3.81366 3.82340 3.82777 3.83667 3.84317 3.86445 3.90129 3.93377 3.93807 3.96442 3.98181 4.00443 4.05009 4.10068 4.13838 4.14245 4.14757 4.16336 4.20178 4.28739 4.29413 4.32843 4.35352 4.38537 4.43628 4.46697 4.66182 4.80818 4.83385 5.08707 5.23387 5.42454 5.47279 5.73433 9.77905 23.55570 23.76448 23.84873 23.85622 23.86785 23.91395 23.91876 23.92761 23.93341 23.95081 23.95509 23.95743 23.97174 23.99575 24.01206 24.06596 24.08998 24.17052 25.83491 26.12529 26.60423 35.48337 35.52677 35.67665 49.99485 215.77003 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.348847 -0.139458 0.097485 -0.116010 -0.115173 -0.339836 0.513678 0.399083 -0.848265 -0.488796 0.065865 -0.616753 -0.147134 -0.571276 -0.593167 0.275492 -0.069333 -0.059536 -0.480343 -0.902760 -0.802220 -0.058993 0.968411 0.124090 0.178616 0.156537 0.163073 0.148391 0.177498 0.158703 0.209769 0.162412 0.126150 0.171392 0.236559 0.139402 0.138333 0.141131 0.147673 0.139685 0.135538 0.140076 0.130260 0.113104 0.149893 0.147800 0.144109 -0.00000 -0.4673 0.0077 -2.1259 2.1766 -180.0281 -149.6881 -140.8029 -3.5673 -1.9586 2.1600 -23.1884 7.1516 16.0368 -3.5673 -1.9586 2.1600 -11.7418 3.5723 -5.2063 0.0617 23.1083 33.0610 6.0335 -6.9032 3.9841 14.7145 -14434.1097 -2088.0994 -881.2809 -106.2445 -357.2804 30.2312 8.5138 25.7991 14.4489 -2566.5364 -2123.3923 -493.3823 -50.6978 -41.0391 17.5005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS10 PAULAPLA 2021-08-30T00:00:00.000 0 Electronic spectrum ipconazole_RRR CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3740419 RMSD=4.455e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9152684927 -0.0573081749 -0.1757069161 0 -1.520243 -0.0646090984 -1.5906349863 0 -3.3729919397 1.380858672 0.2091306702 0 -3.8717679871 1.5829058337 -1.0392222669 0 -5.5512909122 1.4603360556 0.4663869935 0 -1.3632451335 -0.0658306172 -0.1757897138 0 -1.968605982 -1.3273200961 0.5787587955 0 0.1624626433 -0.154585544 0.0916765885 0 -0.767052339 -1.9415767644 1.347237778 0 0.2728134302 -0.8241987126 1.4596055575 0 -2.7210681175 -2.3536455988 -0.2966985709 0 -1.9363800035 1.245375031 0.4090959149 0 0.9665280197 1.1400077353 -0.1039250913 0 -3.0192587297 -3.6373520302 0.4982865711 0 -4.0421839912 -1.8072309425 -0.855712384 0 2.4553583809 0.8803693994 -0.1235174077 0 -4.3935230605 1.3076641279 1.0876455404 0 3.066962789 0.3582346281 -1.2687332898 0 3.2498109584 1.1076552606 1.0031017369 0 4.4283417162 0.0693637373 -1.2947890489 0 4.6147486807 0.82464453 0.998004945 0 -5.1797914414 1.6210887943 -0.8295329444 0 5.1917899305 0.3048930829 -0.1549722777 0 -2.690203317 -0.9624236476 1.3207506982 0 0.5178382275 -0.8730302345 -0.6572355895 0 -0.3347979079 -2.7571618673 0.7576217172 0 -1.0615505819 -2.3636503371 2.3098390418 0 0.0149019401 -0.1169800484 2.2588970589 0 1.2797543069 -1.1907013983 1.6679725994 0 -2.0669532928 -2.6063902542 -1.1392733 0 -1.467119916 2.1035195075 -0.0715357688 0 -1.7496256364 1.2974075671 1.4823128449 0 0.7377354649 1.8538446635 0.6940946005 0 0.6624622926 1.597708915 -1.0506752303 0 -2.3371383329 0.398916323 -1.8282720009 0 -3.5748436205 -4.3464775268 -0.1215483071 0 -2.1159643803 -4.142658234 0.8445944832 0 -3.6366113333 -3.4136204544 1.3759753963 0 -4.7057420783 -1.4881058046 -0.0447079692 0 -4.5658190957 -2.5832641431 -1.4212678064 0 -3.8985761929 -0.961614837 -1.5235752144 0 -4.2468748384 1.1542169078 2.1456925084 0 2.4699907076 0.1756051701 -2.1564713338 0 2.7999810809 1.5136611461 1.903253961 0 4.8943153703 -0.3302482703 -2.1864990769 0 5.2228220802 1.0058562838 1.8751471887 0 -5.8800927271 1.7703378735 -1.6367375978 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9153,-.0573,-.1757;-1.5202,-.0646,-1.5906;-3.373,1.3809,.2091;-3.8718,1.5829,-1.0392;-5.5513,1.4603,.4664;-1.3632,-.0658,-.1758;-1.9686,-1.3273,.5788;.1625,-.1546,.0917;-.7671,-1.9416,1.3472;.2728,-.8242,1.4596;-2.7211,-2.3536,-.2967;-1.9364,1.2454,.4091;.9665,1.14,-.1039;-3.0193,-3.6374,.4983;-4.0422,-1.8072,-.8557;2.4554,.8804,-.1235;-4.3935,1.3077,1.0876;3.067,.3582,-1.2687;3.2498,1.1077,1.0031;4.4283,.0694,-1.2948;4.6147,.8246,.998;-5.1798,1.6211,-.8295;5.1918,.3049,-.155;-2.6902,-.9624,1.3208;.5178,-.873,-.6572;-.3348,-2.7572,.7576;-1.0616,-2.3636,2.3098;.0149,-.117,2.2589;1.2798,-1.1907,1.668;-2.067,-2.6064,-1.1393;-1.4671,2.1035,-.0715;-1.7496,1.2974,1.4823;.7377,1.8538,.6941;.6625,1.5977,-1.0507;-2.3371,.3989,-1.8283;-3.5748,-4.3465,-.1215;-2.116,-4.1427,.8446;-3.6366,-3.4136,1.376;-4.7057,-1.4881,-.0447;-4.5658,-2.5833,-1.4213;-3.8986,-.9616,-1.5236;-4.2469,1.1542,2.1457;2.47,.1756,-2.1565;2.8,1.5137,1.9033;4.8943,-.3302,-2.1865;5.2228,1.0059,1.8751;-5.8801,1.7703,-1.6367; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF9/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 CONF9 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9998,.2452,.1792;-1.4255,-.182,1.5902;-3.2358,-1.4914,-.3514;-3.7226,-1.8407,.8689;-5.4112,-1.6169,-.6148;-1.2742,-.0263,.1833;-1.9246,1.2866,-.4336;.2466,.1417,-.0738;-.7474,2.0188,-1.1334;.329,.9553,-1.3635;-2.7076,2.1888,.5456;-1.8053,-1.2871,-.5365;1.0944,-1.1383,-.0163;-3.0519,3.5384,-.1094;-4.0075,1.5421,1.0443;2.5737,-.832,.03;-4.2617,-1.3605,-1.2169;3.172,-.4132,1.2237;3.3709,-.9122,-1.1146;4.523,-.0828,1.2796;4.7256,-.5853,-1.0802;-5.0294,-1.9008,.6568;5.2894,-.1709,.121;-2.6365,.9778,-1.2097;.5806,.7888,.7466;-.3405,2.7817,-.4612;-1.0597,2.5298,-2.046;.0918,.328,-2.2329;1.3222,1.3755,-1.5324;-2.0591,2.3732,1.4099;-1.3056,-2.1748,-.1493;-1.6212,-1.2193,-1.6093;.8866,-1.7713,-.8851;.8096,-1.7034,.877;-2.2255,-.6954,1.7779;-3.6285,4.159,.5821;-2.1675,4.1077,-.4007;-3.6649,3.3877,-1.0055;-4.6631,1.2881,.2044;-4.5546,2.236,1.6888;-3.8329,.6361,1.6191;-4.1244,-1.0914,-2.2529;2.5727,-.3455,2.126;2.9314,-1.236,-2.0524;4.9788,.236,2.2084;5.336,-.6523,-1.9718;-5.7211,-2.158,1.444; 0.5487862 0.0968398 0.0900802 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= 1.10D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 7.44D-07 NBFU= 1118 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= 1222 1222 1222 1222 1222 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38016983326 -1400.44004316109 -0.059873327826 -1400.43989699457 0.000146166512 -1400.44036127760 -0.000464283030 -1400.44038960739 -0.000028329785 -1400.44039576831 -0.000006160917 -1400.44039644668 -0.000000678369 -1400.44039649279 -0.000000046113 -1400.44039650326 -0.000000010469 -1400.44039650414 -0.000000000882 -1400.44039650389 0.000000000249 -1400.44039650409 -0.000000000199 -1400.44039650 12 1.394861242558e+03 -7.430986236227e+03 2.559519984881e+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. PT48488.800S 2021-08-30T14:25:06.000 -101.55344 -19.12586 -14.42016 -14.35700 -14.32076 -10.25520 -10.24653 -10.24061 -10.23806 -10.23449 -10.19571 -10.19231 -10.19202 -10.18972 -10.18845 -10.18535 -10.18512 -10.18193 -10.17589 -10.17520 -10.17305 -10.15810 -10.15234 -9.46812 -7.23195 -7.22336 -7.22305 -1.09921 -1.03280 -0.92329 -0.89702 -0.86880 -0.85567 -0.84414 -0.80580 -0.77437 -0.76644 -0.76172 -0.72324 -0.69653 -0.68449 -0.66689 -0.64752 -0.63133 -0.62055 -0.60197 -0.59788 -0.57978 -0.56444 -0.55184 -0.52041 -0.51565 -0.50454 -0.49317 -0.48905 -0.47310 -0.46876 -0.46158 -0.45485 -0.45155 -0.44221 -0.43576 -0.43417 -0.42916 -0.41945 -0.41612 -0.40341 -0.39151 -0.38560 -0.38425 -0.37664 -0.37306 -0.36659 -0.35847 -0.35294 -0.35225 -0.34346 -0.33927 -0.33253 -0.33024 -0.32126 -0.32015 -0.31806 -0.30451 -0.29877 -0.28751 -0.27591 -0.27381 -0.24888 -0.03327 -0.02954 -0.02620 -0.01436 -0.00236 0.00224 0.00655 0.00950 0.01399 0.01570 0.01850 0.02439 0.02683 0.03232 0.03574 0.03905 0.04237 0.04613 0.05235 0.05346 0.05560 0.05896 0.06116 0.06228 0.06758 0.07203 0.07618 0.07913 0.08235 0.08631 0.08969 0.09010 0.09820 0.09964 0.10178 0.10529 0.10695 0.11376 0.11632 0.11784 0.12057 0.12227 0.12461 0.12869 0.13113 0.13192 0.13612 0.13757 0.14066 0.14150 0.14539 0.14770 0.14939 0.15167 0.15560 0.15854 0.16090 0.16355 0.16557 0.16669 0.16987 0.17126 0.17288 0.17781 0.18033 0.18196 0.18350 0.18459 0.18793 0.19154 0.19583 0.19811 0.19877 0.20190 0.20403 0.20575 0.20687 0.20794 0.21285 0.21401 0.21580 0.21777 0.22187 0.22364 0.22553 0.22829 0.23026 0.23411 0.23517 0.23817 0.23992 0.24460 0.24579 0.24643 0.24960 0.25355 0.25401 0.25881 0.25913 0.26095 0.26759 0.26911 0.26995 0.27067 0.27491 0.27677 0.27791 0.28179 0.28771 0.29041 0.29206 0.29473 0.29678 0.29976 0.30353 0.30770 0.30869 0.30934 0.31695 0.31921 0.32040 0.32273 0.32933 0.33231 0.33433 0.34193 0.34434 0.34799 0.35082 0.35333 0.35606 0.36115 0.36579 0.37001 0.37368 0.37538 0.38110 0.38637 0.38708 0.38903 0.39294 0.39862 0.40316 0.40394 0.40731 0.40978 0.41233 0.41518 0.41815 0.42118 0.42709 0.42817 0.43416 0.43733 0.43989 0.44152 0.44470 0.44921 0.45159 0.45237 0.45928 0.46143 0.46938 0.47146 0.47567 0.48075 0.48287 0.48664 0.49441 0.49812 0.50036 0.50567 0.50629 0.50835 0.51795 0.51852 0.52260 0.52588 0.52967 0.53751 0.53877 0.54053 0.54438 0.55006 0.55316 0.55503 0.55832 0.55883 0.56537 0.56756 0.57125 0.57440 0.58052 0.58209 0.58780 0.59009 0.59254 0.59394 0.59574 0.59833 0.60105 0.60344 0.60695 0.60806 0.61547 0.61856 0.62140 0.62644 0.62961 0.63095 0.63723 0.64036 0.64184 0.64867 0.65104 0.65552 0.65579 0.65790 0.66136 0.66410 0.66758 0.67226 0.67756 0.68097 0.68126 0.68348 0.68693 0.69055 0.69523 0.70200 0.70360 0.70757 0.70817 0.71697 0.72211 0.72852 0.73256 0.73454 0.73733 0.74297 0.74772 0.74901 0.75347 0.75794 0.75911 0.76683 0.77035 0.77318 0.77757 0.78140 0.78568 0.78949 0.79411 0.80191 0.80555 0.80626 0.81627 0.82499 0.82722 0.83192 0.83575 0.84427 0.84626 0.85277 0.85726 0.85839 0.86593 0.87241 0.87415 0.88302 0.88814 0.89356 0.89825 0.90941 0.91186 0.91386 0.91888 0.92251 0.93255 0.93730 0.95109 0.95230 0.95931 0.96336 0.96966 0.97278 0.98056 0.99012 0.99507 0.99944 1.00769 1.01297 1.01371 1.02041 1.02693 1.03681 1.04048 1.04922 1.05276 1.05336 1.05616 1.05770 1.06561 1.06924 1.07068 1.08132 1.08420 1.08842 1.09250 1.09672 1.10450 1.10961 1.11458 1.11601 1.11999 1.12614 1.13037 1.13318 1.14128 1.14409 1.14988 1.15090 1.15518 1.15917 1.16348 1.16662 1.17033 1.17446 1.17469 1.18054 1.18636 1.18800 1.19074 1.19421 1.19781 1.20330 1.20723 1.21013 1.21299 1.21670 1.22459 1.22664 1.23123 1.23805 1.24203 1.24844 1.25159 1.25313 1.25949 1.26267 1.26479 1.27051 1.27626 1.27988 1.28345 1.28905 1.29500 1.30126 1.30246 1.30554 1.30923 1.31780 1.32060 1.32698 1.32883 1.33137 1.33818 1.34052 1.34603 1.34895 1.35108 1.35614 1.36208 1.36529 1.36647 1.38261 1.38948 1.39215 1.39736 1.39973 1.40367 1.41172 1.41595 1.42378 1.43016 1.43492 1.43925 1.43968 1.45071 1.45490 1.45998 1.46270 1.46579 1.47121 1.47350 1.48339 1.49142 1.49281 1.49599 1.50017 1.50395 1.50933 1.51367 1.51759 1.52391 1.52849 1.53638 1.53976 1.54848 1.54972 1.55690 1.55986 1.56086 1.57034 1.57339 1.58456 1.58601 1.59360 1.59559 1.59970 1.61159 1.61677 1.62077 1.62953 1.63211 1.63994 1.64522 1.65754 1.66331 1.66711 1.67202 1.67799 1.68108 1.68633 1.69075 1.69570 1.70949 1.71049 1.71858 1.72295 1.73112 1.74024 1.74755 1.75421 1.76580 1.76934 1.77764 1.78541 1.79265 1.81141 1.81414 1.82041 1.82152 1.83342 1.84029 1.84982 1.85350 1.86268 1.86668 1.88043 1.88616 1.89270 1.89682 1.90428 1.92510 1.92954 1.94365 1.94622 1.95338 1.95662 1.96237 1.96926 1.97562 1.98590 1.98726 1.99534 1.99912 2.00857 2.02025 2.03106 2.03756 2.04036 2.04629 2.04856 2.04967 2.05631 2.06725 2.08486 2.08718 2.09672 2.10236 2.11241 2.11853 2.12415 2.12645 2.13714 2.14050 2.14526 2.14784 2.15765 2.16013 2.17079 2.18249 2.18534 2.18937 2.19603 2.21069 2.21311 2.22510 2.22811 2.24216 2.25074 2.25757 2.26599 2.27288 2.28366 2.28962 2.30013 2.31288 2.31933 2.33253 2.33528 2.34601 2.35626 2.37008 2.37817 2.38697 2.39390 2.40151 2.40988 2.41548 2.41889 2.42776 2.43495 2.45218 2.45516 2.47531 2.48052 2.48905 2.49221 2.50784 2.52946 2.53864 2.54044 2.55460 2.55951 2.56145 2.57098 2.59623 2.59909 2.61962 2.64617 2.65297 2.66756 2.67341 2.67934 2.70089 2.71525 2.73583 2.74640 2.75676 2.77030 2.79000 2.79599 2.79774 2.80628 2.81112 2.81455 2.81928 2.82703 2.83459 2.84670 2.85067 2.86526 2.87082 2.87123 2.87721 2.88293 2.89010 2.89304 2.90158 2.90564 2.91589 2.92223 2.92393 2.93495 2.94116 2.94927 2.96389 2.96997 2.97174 2.97808 2.99951 3.00466 3.00735 3.01019 3.01430 3.02832 3.03754 3.04740 3.05080 3.05899 3.05977 3.06725 3.07724 3.08120 3.08579 3.10016 3.10783 3.11275 3.12386 3.14120 3.14814 3.15221 3.15745 3.16868 3.17116 3.17975 3.18783 3.19174 3.19569 3.20575 3.21096 3.21412 3.22372 3.23229 3.23631 3.24172 3.24983 3.25584 3.26577 3.27303 3.27676 3.28084 3.28751 3.28968 3.30073 3.30654 3.30809 3.31467 3.32104 3.33001 3.33131 3.34366 3.35163 3.35898 3.36665 3.37066 3.38070 3.38596 3.39090 3.39644 3.40071 3.40483 3.41044 3.42275 3.43165 3.43925 3.44790 3.45472 3.46850 3.47632 3.48576 3.49501 3.49675 3.51053 3.51775 3.52184 3.52918 3.53570 3.55110 3.55451 3.56453 3.57139 3.58122 3.58800 3.59276 3.59875 3.61011 3.61522 3.62289 3.62813 3.64757 3.65147 3.65678 3.66344 3.67241 3.68275 3.68652 3.69778 3.70736 3.72583 3.73128 3.73299 3.75038 3.75651 3.76498 3.77564 3.79200 3.80349 3.80857 3.81583 3.82666 3.83324 3.84055 3.85534 3.86627 3.87792 3.89482 3.89917 3.90399 3.90898 3.90949 3.91722 3.93097 3.94434 3.95601 3.97078 3.98195 3.99010 3.99828 4.00766 4.01003 4.02600 4.02832 4.04802 4.05481 4.06377 4.06919 4.08453 4.10524 4.11138 4.11420 4.12286 4.13791 4.15400 4.16675 4.17244 4.18188 4.18732 4.19088 4.19827 4.20720 4.21266 4.22490 4.23552 4.24027 4.26350 4.26783 4.27014 4.29421 4.30246 4.30701 4.30986 4.32069 4.33591 4.34085 4.34818 4.34939 4.35945 4.36613 4.37651 4.38161 4.38769 4.39880 4.40039 4.41382 4.42131 4.42239 4.43502 4.43901 4.44713 4.45546 4.45610 4.47160 4.47933 4.48583 4.49795 4.50576 4.51808 4.52164 4.53078 4.53476 4.54628 4.55391 4.56656 4.58114 4.59040 4.60007 4.60937 4.61654 4.63190 4.63563 4.64172 4.65200 4.65976 4.67180 4.68128 4.69146 4.69576 4.70539 4.71346 4.72493 4.73328 4.74785 4.76078 4.77004 4.77995 4.79757 4.80258 4.80995 4.82935 4.84053 4.84644 4.85347 4.86834 4.87638 4.88812 4.89225 4.90100 4.91135 4.91519 4.93068 4.95414 4.96738 4.97516 4.98457 5.00223 5.00659 5.01875 5.03925 5.04797 5.08550 5.11008 5.11889 5.13623 5.14399 5.16019 5.17436 5.19803 5.23759 5.24172 5.26294 5.27390 5.30323 5.32945 5.36020 5.36656 5.41078 5.42532 5.44100 5.44549 5.47142 5.49663 5.50897 5.53559 5.56393 5.60631 5.63398 5.65160 5.68025 5.70541 5.70774 5.74619 5.76174 5.79531 5.80719 5.82027 5.82758 5.83685 5.84190 5.84966 5.85885 5.86917 5.87437 5.87970 5.89650 5.90753 5.94164 5.94836 5.96467 6.01693 6.06745 6.10877 6.17048 6.18158 6.23873 6.43703 6.57193 6.58466 6.67944 7.08278 7.11828 7.13593 7.17875 7.18360 7.18915 7.19065 7.20724 7.22509 7.23227 7.25694 7.26816 7.27315 7.29176 7.30374 7.31651 7.32659 7.33505 7.35660 7.36862 7.37647 7.38544 7.39521 7.40770 7.41262 7.43246 7.43734 7.44663 7.45458 7.46947 7.49237 7.50644 7.52524 7.54096 7.54479 7.57635 7.58555 7.59871 7.60795 7.62580 7.63355 7.66237 7.69171 7.74439 7.75641 7.75820 7.77905 7.80695 7.82668 7.84327 7.84669 7.85792 7.87841 7.88494 7.90324 7.93995 7.94668 7.95680 7.95934 7.96920 7.98870 8.00196 8.00804 8.01990 8.02382 8.06918 8.08956 8.12709 8.15758 8.19010 8.23106 8.26448 8.28228 8.29307 8.32075 8.35443 8.36993 8.40282 8.43375 8.43553 8.45537 8.51305 8.56444 8.60973 8.64477 8.75129 8.80121 8.87395 8.89790 9.24903 9.36950 10.03289 10.18685 10.44508 10.49028 10.54145 10.56394 10.57401 10.66662 10.70079 10.77681 10.91330 10.98709 11.08934 11.27372 11.47310 12.29082 14.50322 14.57995 14.60402 14.92532 15.13637 23.99049 24.30297 24.37454 24.42790 24.46126 24.48325 24.49411 24.50348 24.53643 24.55700 24.60699 24.95391 24.95901 24.98304 25.14605 25.35637 25.40095 25.78235 26.04269 27.07961 28.09957 36.17521 36.21099 36.33309 50.34946 216.04119 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.302706 -0.722969 -0.030378 -0.653833 -0.894253 0.537964 -0.489331 -0.123036 -0.510448 -0.159506 0.278788 0.045425 -0.145609 -0.432261 -0.668417 0.763915 0.393431 -0.146106 -0.215541 -0.973970 -0.851483 0.464352 1.179406 0.106257 0.127602 0.160840 0.148465 0.143405 0.145363 0.111414 0.160968 0.148468 0.142666 0.137491 0.258807 0.139031 0.154876 0.142608 0.167715 0.139302 0.164057 0.201849 0.142407 0.128029 0.150079 0.147531 0.187331 -0.00000 -0.4719 -0.0186 -2.0465 2.1003 -179.4438 -149.2689 -140.6149 -3.4989 -1.8619 2.0773 -23.0012 7.1737 15.8276 -3.4989 -1.8619 2.0773 -13.8426 2.4041 -4.6446 0.6287 21.4384 32.2865 5.3699 -6.8760 4.0568 14.3159 -14389.7623 -2085.6915 -881.7558 -103.8060 -347.6947 32.5451 8.2104 25.6093 14.2294 -2557.3707 -2122.3064 -492.7393 -51.1091 -39.9771 18.3114 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS10 PAULAPLA 2021-08-30T00:00:00.000 0 Single Point ipconazole_RRR CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4403965 RMSD=4.547e-09 Dipole=-0.1854886,0.0860197,0.8006109 Quadrupole=-17.2500118,5.8873257,11.3626861,1.9693146,1.1407105,2.2136909 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9152684927 -0.0573081749 -0.1757069161 0 -1.520243 -0.0646090984 -1.5906349863 0 -3.3729919397 1.380858672 0.2091306702 0 -3.8717679871 1.5829058337 -1.0392222669 0 -5.5512909122 1.4603360556 0.4663869935 0 -1.3632451335 -0.0658306172 -0.1757897138 0 -1.968605982 -1.3273200961 0.5787587955 0 0.1624626433 -0.154585544 0.0916765885 0 -0.767052339 -1.9415767644 1.347237778 0 0.2728134302 -0.8241987126 1.4596055575 0 -2.7210681175 -2.3536455988 -0.2966985709 0 -1.9363800035 1.245375031 0.4090959149 0 0.9665280197 1.1400077353 -0.1039250913 0 -3.0192587297 -3.6373520302 0.4982865711 0 -4.0421839912 -1.8072309425 -0.855712384 0 2.4553583809 0.8803693994 -0.1235174077 0 -4.3935230605 1.3076641279 1.0876455404 0 3.066962789 0.3582346281 -1.2687332898 0 3.2498109584 1.1076552606 1.0031017369 0 4.4283417162 0.0693637373 -1.2947890489 0 4.6147486807 0.82464453 0.998004945 0 -5.1797914414 1.6210887943 -0.8295329444 0 5.1917899305 0.3048930829 -0.1549722777 0 -2.690203317 -0.9624236476 1.3207506982 0 0.5178382275 -0.8730302345 -0.6572355895 0 -0.3347979079 -2.7571618673 0.7576217172 0 -1.0615505819 -2.3636503371 2.3098390418 0 0.0149019401 -0.1169800484 2.2588970589 0 1.2797543069 -1.1907013983 1.6679725994 0 -2.0669532928 -2.6063902542 -1.1392733 0 -1.467119916 2.1035195075 -0.0715357688 0 -1.7496256364 1.2974075671 1.4823128449 0 0.7377354649 1.8538446635 0.6940946005 0 0.6624622926 1.597708915 -1.0506752303 0 -2.3371383329 0.398916323 -1.8282720009 0 -3.5748436205 -4.3464775268 -0.1215483071 0 -2.1159643803 -4.142658234 0.8445944832 0 -3.6366113333 -3.4136204544 1.3759753963 0 -4.7057420783 -1.4881058046 -0.0447079692 0 -4.5658190957 -2.5832641431 -1.4212678064 0 -3.8985761929 -0.961614837 -1.5235752144 0 -4.2468748384 1.1542169078 2.1456925084 0 2.4699907076 0.1756051701 -2.1564713338 0 2.7999810809 1.5136611461 1.903253961 0 4.8943153703 -0.3302482703 -2.1864990769 0 5.2228220802 1.0058562838 1.8751471887 0 -5.8800927271 1.7703378735 -1.6367375978