Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization ipconazole_RSR CONF4 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616764/Gau-24325.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616764/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF4/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_RSR CONF4 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 1.7309 1.3976 0.9698 1.3374 1.4441 1.3382 1.3126 1.3096 1.3457 1.5585 1.5708 1.5376 1.5253 1.5367 1.1 1.5375 1.5339 1.0953 1.5206 1.0929 1.0913 1.0942 1.0915 1.5265 1.5284 1.0954 1.0905 1.0932 1.5046 1.0913 1.0944 1.0912 1.0869 1.0921 1.091 1.0916 1.0923 1.391 1.3917 1.0795 1.3858 1.0827 1.3848 1.0839 1.3844 1.0814 1.3847 1.0809 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.9753 120.8581 109.1838 129.958 103.1231 102.7871 109.0739 113.5456 110.4283 104.9297 107.5452 110.9931 104.8275 116.581 105.7343 116.9658 105.4305 106.2656 104.8275 113.9086 110.3536 110.8384 109.6288 107.268 102.2343 111.2081 112.7976 110.4618 113.0798 107.1056 104.2311 110.5142 112.3601 109.5135 113.6361 106.6194 114.3136 109.9202 107.8133 109.5668 107.4877 107.4809 113.6978 107.0602 108.6203 109.7912 109.7856 107.6846 114.928 110.3403 107.1611 109.8877 108.0062 106.0806 110.0403 112.2724 111.4239 107.6708 106.8699 108.3442 111.1049 111.8595 111.4167 107.4766 107.1796 107.573 121.7044 120.4095 117.8786 110.4413 123.0728 126.4807 121.4353 119.4368 119.1254 121.6015 119.8958 118.5024 119.2789 120.4352 120.2842 119.1377 120.471 120.3849 114.4611 121.9302 123.6087 119.7107 119.6181 120.6589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 156.1674 -87.2152 38.1875 -179.983 0.0971 59.758 -178.8098 -62.7883 -120.3408 1.0914 117.1129 0.2921 179.5118 -179.6181 -0.3984 -0.4591 179.4801 -0.5318 -179.7186 0.6291 -179.3089 101.4465 -29.623 -147.4207 -20.5351 -151.6046 90.5977 -138.7748 90.1557 -27.642 -125.0047 -3.6802 117.036 -5.9852 115.3393 -123.9445 109.8947 -128.7808 -8.0646 -60.3912 179.7113 61.5111 -179.3048 60.7977 -57.4025 66.4441 -53.4534 -171.6535 39.4622 -78.4316 161.2148 170.308 52.4142 -67.9394 -71.8886 170.2176 49.864 82.9283 -153.3872 -36.5126 -42.2152 81.4693 -161.6562 -159.5647 -35.8802 80.9943 30.4905 -87.0794 153.9656 -92.8315 149.5985 30.6435 148.9414 31.3715 -87.5835 71.9782 -52.9375 -168.0028 -170.1002 64.9842 -50.0812 -50.4487 -175.3644 69.5703 -43.5254 74.7326 -166.1684 74.899 -166.843 -47.744 -165.0843 -46.8263 72.2727 -173.7778 -53.8732 67.8656 62.3481 -177.7473 -56.0085 -54.154 65.7506 -172.5106 179.0831 58.9713 -61.4792 -54.5056 -174.6173 64.9321 62.0008 -58.1109 -178.5615 -117.737 63.2778 7.4151 -171.5701 122.712 -56.2732 -179.8338 0.7475 -0.8239 179.7573 -179.9397 -0.1704 1.037 -179.1937 0.0165 -179.5199 179.437 -0.0994 -0.4355 178.65 179.7921 -1.1223 -178.1031 0.6159 1.4341 -179.8469 178.3096 -0.4106 -0.7767 -179.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2222.1145135026 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= 1.07D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.57D-07 NBFU= 656 Berny optimization. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00390 0.00414 0.00520 0.00577 0.00658 0.00729 0.00946 0.01204 0.01344 0.01676 0.02075 0.02150 0.02239 0.02250 0.02280 0.02285 0.02285 0.02290 0.02302 0.02368 0.02433 0.02578 0.02699 0.03497 0.03768 0.03930 0.04095 0.04294 0.04467 0.04699 0.04836 0.05004 0.05051 0.05240 0.05404 0.05443 0.05453 0.05496 0.05553 0.05559 0.05684 0.05755 0.06039 0.06167 0.06232 0.06348 0.06803 0.07010 0.07549 0.08645 0.09723 0.09763 0.10046 0.12271 0.13117 0.13518 0.15250 0.15510 0.15980 0.15992 0.15997 0.15998 0.16000 0.16000 0.16001 0.16004 0.16015 0.16021 0.16048 0.16228 0.16977 0.17208 0.17460 0.19662 0.20414 0.21880 0.22035 0.23217 0.23658 0.23780 0.24517 0.25000 0.26334 0.26470 0.27154 0.27878 0.28155 0.28560 0.28716 0.28924 0.29287 0.29641 0.29987 0.31490 0.31777 0.32677 0.33690 0.34219 0.34279 0.34330 0.34360 0.34450 0.34512 0.34558 0.34614 0.34632 0.34652 0.34666 0.34690 0.34698 0.34756 0.35012 0.35544 0.35659 0.35708 0.35833 0.35886 0.36083 0.36304 0.39480 0.43278 0.43361 0.44640 0.47434 0.47708 0.48113 0.48305 0.49095 0.52994 0.53681 0.55239 0.62120 0.63712 0.77023 -4.21749227e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.96721 1.91988 1.97825 1.87695 1.81718 1.92345 1.95998 1.91137 1.98324 1.86881 1.99084 1.92567 1.86375 1.92209 1.87172 1.88526 1.97942 1.86444 1.89270 1.92112 1.90501 1.89936 2.00341 1.91274 1.87199 1.91342 1.88871 1.86836 1.91969 1.94317 1.93973 1.88839 1.87155 1.89917 1.93530 1.94896 1.93792 1.88155 1.87558 1.88162 2.12269 2.10031 2.06017 1.92911 2.14464 2.20941 2.11843 2.08250 2.08196 2.12143 2.09027 2.07144 2.07780 2.10853 2.09678 2.07522 2.10961 2.09815 1.99945 2.12580 2.15788 2.08580 2.08414 2.11310 2.74631 -1.49446 0.68376 -3.12041 -0.00071 1.04832 -3.11529 -1.07076 -2.06624 0.05333 2.09786 0.00525 3.13838 3.12230 -0.02775 -0.00404 3.12686 -0.00718 -3.13992 0.00710 -3.12358 1.81859 -0.47116 -2.52071 -0.30996 -2.59970 1.63393 -2.38930 1.60414 -0.44541 -2.23428 -0.11483 1.98549 -0.15520 1.96424 -2.21862 1.88847 -2.27527 -0.17495 -1.07332 3.12236 1.03885 3.13886 1.05135 -1.03216 1.12560 -0.96191 -3.04542 0.66099 -1.38607 2.79340 2.93464 0.88758 -1.21614 -1.28131 2.95482 0.85109 1.42239 -2.68664 -0.64200 -0.75768 1.41648 -2.82206 -2.81882 -0.64466 1.39998 0.56748 -1.48083 2.72050 -1.57572 2.65915 0.57730 2.62831 0.58000 -1.50186 1.30976 -0.85198 -2.87442 -2.92433 1.19711 -0.82533 -0.81609 -2.97783 1.28291 -0.76779 1.28887 -2.90559 1.28867 -2.93786 -0.84913 -2.89267 -0.83601 1.25271 -3.00953 -0.91648 1.20378 1.09758 -3.09255 -0.97229 -0.94971 1.14335 -3.01958 3.12133 1.02260 -1.07800 -0.94881 -3.04754 1.13504 1.09005 -1.00868 -3.10928 -2.01943 1.12827 0.14195 -2.99353 2.17402 -0.96146 3.13213 0.01678 -0.01544 -3.13079 -3.12932 0.00230 0.01817 -3.13339 -0.00062 -3.12823 3.11473 -0.01288 -0.00472 3.11535 -3.13644 -0.01638 -3.10885 0.01474 0.01886 -3.14074 3.11149 -0.01211 -0.00872 -3.13232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.001589 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.102174e-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 1.7626 1.4201 0.9722 1.3601 1.4578 1.3495 1.3247 1.3221 1.3584 1.57 1.5799 1.5443 1.536 1.5452 1.099 1.546 1.5457 1.0939 1.5308 1.0933 1.0925 1.0964 1.0928 1.5359 1.5371 1.0959 1.0911 1.0928 1.5133 1.0913 1.0956 1.094 1.0894 1.0948 1.0938 1.0946 1.0952 1.3976 1.3987 1.0794 1.3928 1.0838 1.3916 1.0852 1.3902 1.0826 1.3904 1.0821 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.0439 120.9044 109.0424 130.0381 102.9324 102.9304 109.011 113.329 109.3993 105.3935 108.2319 111.2723 104.7906 115.8944 105.5904 117.4711 105.719 106.3674 104.3502 113.4633 110.0092 111.3956 110.2262 107.4059 102.4723 110.7587 112.7118 110.0033 113.3443 107.5403 104.1173 110.2065 112.2994 109.5137 113.6311 107.073 114.0668 110.3323 106.7847 110.1266 107.2436 108.0174 113.414 106.8238 108.4448 110.0727 109.1471 108.8246 114.7846 109.5929 107.2561 109.6326 108.2154 107.049 109.99 111.3367 111.1391 108.1956 107.2311 108.8139 110.884 111.6681 111.0356 107.8042 107.462 107.8086 121.6218 120.3382 118.0391 110.5309 122.8788 126.5883 121.3774 119.319 119.2869 121.549 119.7639 118.6846 119.0493 120.8092 120.1366 118.9024 120.8707 120.2154 114.5622 121.7986 123.6361 119.508 119.4132 121.0709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 157.3661 -85.611 39.1916 -178.7682 -0.0486 60.0581 -178.4977 -61.3552 -118.361 3.0832 120.2256 0.3072 179.8135 178.8722 -1.6214 -0.2246 179.1561 -0.4137 -179.8974 0.4036 -178.9641 104.2171 -26.9712 -144.4012 -17.7412 -148.9295 93.6405 -136.877 91.9347 -25.4953 -128.0333 -6.5979 113.7409 -8.9101 112.5254 -127.1359 108.182 -130.3826 -10.0438 -61.5008 178.8934 59.5181 179.8395 60.2337 -59.1416 64.489 -55.1168 -174.4921 37.8601 -79.4304 160.0363 168.128 50.8375 -69.6958 -73.4293 169.2801 48.7469 81.4882 -153.9431 -36.7942 -43.4185 81.1501 -161.7009 -161.5145 -36.9458 80.2031 32.5256 -84.8351 155.8848 -90.2697 152.3696 33.0895 150.6028 33.2421 -86.0379 75.0517 -48.8088 -164.6859 -167.5451 68.5945 -47.2827 -46.7503 -170.6108 73.5121 -43.991 73.8484 -166.4787 73.8373 -168.3233 -48.6504 -165.7363 -47.8969 71.776 -172.4286 -52.506 68.9766 62.893 -177.1845 -55.7019 -54.4085 65.514 -173.0034 178.8345 58.587 -61.7699 -54.3686 -174.6161 65.0269 62.4515 -57.796 -178.1529 -115.6968 64.6488 8.1426 -171.5118 124.5723 -55.0821 179.4536 0.9547 -0.8843 -179.3832 -179.2909 0.1367 1.0425 -179.5299 -0.0376 -179.2372 178.4617 -0.7379 -0.2718 178.4966 -179.7054 -0.937 -178.1212 0.8463 1.0839 -179.9486 178.2744 -0.6941 -0.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0642291611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394553 0.000000 5.844827 2.922830 0.000000 4.899343 2.812864 1.337360 0.000000 4.777524 4.762492 2.174883 2.235345 0.000000 7.003552 1.397646 2.496896 3.037072 4.522878 0.000000 8.524065 2.409580 3.818827 4.455985 5.933837 1.558526 0.000000 6.801181 2.484895 3.087966 3.727889 4.643303 1.570760 2.481471 0.000000 8.942749 3.237109 4.820331 5.470233 6.759816 2.443808 1.525287 2.413594 0.000000 8.278539 3.521204 4.350206 5.147612 5.993368 2.463178 2.370982 1.537497 1.520558 0.000000 9.170891 2.789788 4.654902 5.018916 6.815346 2.633210 1.536702 3.858588 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1.092768 4.640923 4.342648 4.007609 4.907237 3.218442 5.273257 5.379224 6.009940 6.101799 3.885793 6.373358 2.582272 3.633585 4.736199 4.823752 4.261027 5.332320 2.517369 1.775959 0.000000 6.529531 2.567429 4.533978 4.566920 5.894382 2.765923 3.425132 2.170653 3.019983 2.859695 4.211470 4.175099 1.091342 3.908419 5.563417 2.142593 5.374739 2.622421 3.414317 4.011913 4.574479 5.400852 4.794937 4.355058 3.045857 2.478652 4.026595 3.901589 2.958379 4.594921 4.716967 4.851019 0.000000 6.503615 3.836637 4.780045 5.065117 5.724534 3.516994 4.277228 2.143471 3.588282 2.655421 5.449808 4.631731 1.095618 5.429324 6.655140 2.127633 5.210584 3.256563 2.768915 4.444465 4.097985 5.590979 4.766197 4.927683 2.528943 3.371098 4.466859 3.514887 2.303726 5.875934 4.869050 5.559215 1.758561 0.000000 5.646316 0.972184 2.449528 1.979239 4.050812 1.965395 3.259223 2.885957 4.159428 4.191037 3.625452 2.440277 3.025925 3.911664 5.098202 2.827896 3.668831 2.720071 3.696013 3.516418 4.321830 3.168969 4.227479 3.934702 3.285422 4.157930 5.184657 4.770884 4.943621 3.206332 3.478047 2.693965 3.042397 4.114545 0.000000 9.781570 3.734954 6.291328 6.258347 8.343707 4.285861 3.517778 5.395083 4.119522 5.460114 2.169000 5.239594 5.643705 1.094010 2.781259 6.393546 7.608941 6.176372 7.646400 7.246547 8.544637 7.562314 8.351393 4.283172 6.358448 3.750895 4.436748 6.087604 6.132661 2.427749 5.886523 4.868074 4.855736 6.451032 4.510681 0.000000 8.283926 2.382973 5.236863 5.147689 7.162117 3.105141 2.800548 3.966076 3.197871 4.266199 2.182466 4.363527 3.955841 1.089371 3.477827 4.684732 6.505000 4.504911 5.984468 5.671187 6.915405 6.385681 6.764722 3.836338 4.970101 2.631457 3.880110 5.082951 4.851666 2.517791 5.095295 4.323619 3.123319 4.783953 3.220831 1.768582 0.000000 9.903250 3.789868 6.351403 6.552228 8.408999 3.952841 2.925275 4.627181 2.859494 4.302112 2.184069 5.201069 4.851349 1.094766 2.741233 5.933626 7.556644 6.009176 7.185538 7.274980 8.281529 7.811824 8.303768 3.766950 5.679026 2.319151 3.031510 5.001234 4.789935 3.057322 5.646337 5.151206 4.036196 5.434357 4.732403 1.762084 1.776080 0.000000 11.278301 4.878645 6.562292 6.948821 8.745792 4.759169 3.489345 5.967093 4.298650 5.663899 2.181257 5.226706 6.785809 2.726991 1.093819 7.713670 7.756425 7.841123 8.750901 8.936991 9.750733 8.255204 9.817839 3.588172 6.756590 4.514734 4.159124 5.856450 6.500278 2.506029 5.491942 4.660461 6.278047 7.521692 5.646043 2.540179 3.753505 3.002225 0.000000 10.940881 4.660402 5.621940 6.309031 7.777699 4.071294 2.781932 5.208355 3.746625 4.824297 2.191686 4.202612 6.353021 3.483583 1.094637 7.309297 6.651844 7.703279 8.133119 8.794395 9.174797 7.535074 9.458529 2.352603 5.799334 4.372932 3.566495 4.720830 5.768602 2.488092 4.177346 3.708916 6.119052 7.036369 5.360344 3.759789 4.338289 3.780141 1.768298 0.000000 11.262752 4.835960 6.453552 7.067016 8.630453 4.341437 2.798179 5.167336 3.071137 4.464420 2.184192 5.026937 6.060294 2.815153 1.095187 7.238833 7.523301 7.631301 8.226806 8.870046 9.390572 8.325333 9.662482 2.817281 5.979379 3.431468 2.608016 4.595725 5.181918 3.067553 5.056644 4.800524 5.622348 6.594409 5.721862 3.212997 3.796953 2.592492 1.764883 1.769453 0.000000 6.733334 4.846837 2.137186 3.235122 2.148091 3.999352 5.095079 3.950147 5.787438 4.858965 6.242130 2.881033 4.976222 7.321350 7.102730 4.821170 1.079369 5.718006 4.288032 6.103342 4.773146 3.154249 5.665736 4.774470 3.049747 6.489267 6.493373 4.488016 5.558390 5.956072 2.539777 3.604547 5.836704 5.454487 4.486259 8.098227 7.048020 7.897030 7.976135 6.685994 7.580495 0.000000 4.872208 2.820174 4.694278 4.027588 5.604538 3.847283 4.902647 3.834775 5.070987 5.010033 5.244792 4.858873 2.743365 4.762247 6.767092 2.147404 5.569545 1.083840 3.381751 2.142738 3.867939 4.675163 3.378879 5.847204 4.379602 4.532005 6.120140 5.933281 5.254826 5.178926 5.733333 5.309160 2.373402 3.529279 2.668079 5.356067 3.705132 5.257159 7.243749 7.330322 7.120380 6.374876 0.000000 4.865016 4.574386 3.855281 4.093299 3.738180 4.208399 5.517795 3.069409 5.414947 4.191571 6.778656 4.491555 2.726116 7.134153 8.037251 2.154228 3.632083 3.385750 1.085153 3.865718 2.136283 3.976505 3.374146 5.867760 2.421056 5.554452 6.341700 4.537977 4.207230 6.835537 4.665965 5.514957 3.770996 2.686855 4.292986 8.073838 6.449382 7.451766 8.928212 8.134470 8.234544 3.901727 4.285510 0.000000 2.865034 4.639786 5.458833 4.365718 5.486212 5.671265 6.983199 5.693261 7.363409 7.091739 7.297719 6.182390 4.698351 6.953590 8.831410 3.414975 6.014654 2.157842 3.863208 1.082593 3.399169 4.401081 2.148448 7.791073 5.856536 6.949216 8.443586 7.875175 7.348577 6.958892 7.100569 6.564221 4.696075 5.355757 4.006074 7.378204 5.914245 7.595249 9.240505 9.269187 9.338433 6.981238 2.477509 4.948259 0.000000 2.864266 5.857498 4.728475 4.400716 3.526428 5.903015 7.409581 5.194049 7.590901 6.526274 8.449255 5.872392 4.682950 8.737054 9.818803 3.416384 4.252365 3.866224 2.157014 3.399187 1.082092 3.622409 2.149074 7.785055 4.562792 7.645735 8.591739 6.869074 6.631855 8.245753 6.243825 6.705194 5.531665 4.841831 5.213131 9.522376 7.916447 9.239617 10.593036 9.894804 10.195547 4.798756 4.949855 2.467825 4.288791 0.000000 3.438834 4.650124 3.139406 2.103241 2.152096 5.049800 6.554926 5.371687 7.425615 6.883908 7.114782 4.482288 5.382833 7.588195 8.435724 4.236374 3.138569 4.060830 3.877537 3.512995 3.296290 1.078525 3.074386 6.853523 4.961993 7.585961 8.442092 7.162658 7.495706 6.480551 5.196126 4.781103 5.915446 6.169438 3.701900 8.076009 6.885956 8.433178 8.978594 8.398042 9.150628 4.166762 4.769132 4.499172 3.927310 3.571250 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700890 0.1489209 0.1381893 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2188.7342162509 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 -0.0612340621 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2231.5782770151 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 -0.0676112992 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2171.8039164295 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 -0.0605908232 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2187.1371257745 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 -0.0612242725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.0663133748 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 -0.0620506727 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2195.1750355759 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 -0.0624881607 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2204.2685522368 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 -0.0633454168 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2209.0618644838 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 -0.0640567127 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2208.8323109857 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 -0.0639180995 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2207.1988822506 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 -0.0637262993 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2207.2465780734 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 -0.0637421491 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2207.2195335401 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 -0.0637504803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2207.2207258245 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 -0.0637552709 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2207.2128705755 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 -0.0637537771 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= 657 1.00D-06 EigRej= 6.88D-07 NBFU= 657 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= 673 672 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.69596584987 -1399.17516589296 0.520799956906 -1400.34972646851 -1.174560575553 -1400.35978078314 -0.010054314624 -1400.37296081409 -0.013180030955 -1400.37368315582 -0.000722341729 -1400.37379993591 -0.000116780084 -1400.37381032881 -0.000010392906 -1400.37381096858 -0.000000639765 -1400.37381107185 -0.000000103273 -1400.37381107957 -0.000000007717 -1400.37381108105 -0.000000001479 -1400.37381108118 -0.000000000130 -1400.37381108125 -0.000000000076 -1400.37381108118 0.000000000070 -1400.37381108112 0.000000000062 -1400.37381108 16 1.395765579116e+03 -7.723804229491e+03 2.705614554952e+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. -1.53562310e+00 2.12827064e-01 8.30577094e-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 0.013058921 -0.003819520 0.004186716 0.002489784 0.003901647 0.012669048 -0.010941264 0.000425961 -0.005097623 -0.001906008 0.005726469 0.018537483 0.013211543 -0.003956555 -0.006425644 -0.004304181 -0.003793066 -0.008096883 -0.003606829 -0.002168623 -0.000563534 0.002988641 -0.000176974 -0.005007372 -0.004361844 0.003988144 -0.000134134 -0.001061484 0.002141486 -0.004956857 0.000112437 -0.002134104 0.001309511 -0.006771905 -0.003548238 -0.001421612 0.000092009 0.004768990 0.000354837 0.000719864 0.003113655 0.003711754 -0.003968616 -0.002118112 -0.000284871 -0.001260688 0.001305220 -0.000204307 -0.006191352 -0.003893714 -0.015935610 -0.003033418 0.002582408 0.003444445 -0.000943509 -0.000442797 -0.005181434 0.000294762 0.001365918 0.005341991 0.002868524 -0.000999442 -0.004570946 0.015185580 -0.001604395 0.009409108 -0.005597676 0.001173896 -0.001857837 0.000524346 0.000151175 0.000257505 0.000187134 -0.000332564 0.001104191 0.000967277 0.000045481 0.000461885 -0.001121752 -0.000007448 -0.000120495 -0.000354839 -0.001278624 -0.000811950 0.000346853 0.000967320 -0.000228422 0.001745852 0.000032893 -0.000297908 0.000277169 0.000418655 -0.000796863 0.000325456 0.000813085 0.001404747 -0.000696678 -0.001323035 0.001073527 0.000205280 0.000450462 -0.001244440 0.001519808 -0.000986177 -0.000355624 -0.000919064 -0.000839704 0.001719493 0.002420594 -0.000068861 -0.000717903 -0.001168244 0.001005012 -0.001052099 -0.000781416 -0.000292012 0.001899844 0.000228305 -0.001755791 -0.001266105 -0.000621053 0.001635133 -0.000989715 -0.000435401 0.000252126 -0.000002425 -0.001047953 -0.000173518 0.000622343 -0.000501020 -0.000191194 -0.000809887 0.000753638 -0.000120068 0.000922604 0.000940628 -0.000542581 -0.000193795 0.000131788 0.000301978 0.000195261 0.018537483 0.004067372 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37702214415 -1400.37702407476 -0.000001930608 -1400.37702406375 0.000000011012 -1400.37702410244 -0.000000038695 -1400.37702410402 -0.000000001578 -1400.37702410453 -0.000000000508 -1400.37702410465 -0.000000000126 -1400.37702410468 -0.000000000030 -1400.37702410470 -0.000000000013 -1400.37702410 9 1.395152390047e+03 -7.693555925861e+03 2.690877394911e+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) PT198048.500S Thu Sep 2 03:01:02 2021 -1.60244831e+00 2.71003333e-01 8.50194644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3770241 5.855E-9 8.566E-6 -7.0305934,0.8434121,6.1871813,3.4247724,3.8306968,0.5895084 C01 [X(C18H24Cl1N3O1)] -1.5936826 0.0074516 -0.9078737 0.000009809 -0.000004128 0.000003957 0.000017810 0.000008151 0.000028528 0.000012180 0.000024799 -0.000034567 0.000010345 -0.000017711 -0.000011772 -0.000016237 -0.000001060 0.000018162 -0.000025156 -0.000018463 -0.000035107 0.000009371 0.000004826 0.000008643 -0.000002696 -0.000001433 -0.000007709 -0.000005843 -0.000004939 -0.000005234 0.000005416 0.000005828 -0.000005165 -0.000006842 -0.000006855 -0.000003408 -0.000008536 -0.000000743 0.000009753 -0.000005801 0.000007681 0.000002821 -0.000000694 0.000005488 0.000008934 -0.000003532 -0.000003246 0.000002308 0.000003710 -0.000004067 0.000009131 -0.000011129 -0.000018355 0.000015157 0.000003814 0.000004957 -0.000006807 0.000004890 -0.000005909 0.000004656 0.000004473 -0.000003427 0.000001233 0.000007293 0.000001001 -0.000000680 0.000010516 0.000012485 0.000007684 -0.000027234 0.000003495 -0.000008804 -0.000001887 0.000002012 -0.000003715 -0.000003820 0.000005974 0.000001525 0.000003789 -0.000002077 -0.000004224 0.000000962 0.000002140 0.000000906 0.000002082 -0.000000696 0.000005030 0.000000723 -0.000000425 0.000001903 -0.000000553 0.000004557 -0.000000748 -0.000001378 0.000003231 0.000000792 0.000002432 -0.000001159 -0.000001423 0.000006567 -0.000006474 -0.000003426 0.000002369 0.000004745 0.000000602 -0.000001120 -0.000002702 0.000003164 -0.000000118 0.000000505 -0.000003105 0.000000273 -0.000001888 -0.000000804 0.000001566 -0.000002808 0.000000409 -0.000000129 0.000001225 -0.000002776 0.000000537 0.000002273 -0.000000336 0.000001972 0.000000527 -0.000000941 -0.000001390 0.000009007 -0.000003275 -0.000002050 -0.000002643 -0.000000442 0.000001412 0.000000986 0.000002481 -0.000000150 -0.000002637 -0.000000594 -0.000000597 -0.000001994 0.000003783 0.000002585 -0.000000058 0.000003496 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization ipconazole_RSR CONF4 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF4 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_RSR/gas/CONF4/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 1.7626 1.4201 0.9722 1.3601 1.4578 1.3495 1.3247 1.3221 1.3584 1.57 1.5799 1.5443 1.536 1.5452 1.099 1.546 1.5457 1.0939 1.5308 1.0933 1.0925 1.0964 1.0928 1.5359 1.5371 1.0959 1.0911 1.0928 1.5133 1.0913 1.0956 1.094 1.0894 1.0948 1.0938 1.0946 1.0952 1.3976 1.3987 1.0794 1.3928 1.0838 1.3916 1.0852 1.3902 1.0826 1.3904 1.0821 1.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 109.0439 120.9044 109.0424 130.0381 102.9324 102.9304 109.011 113.329 109.3993 105.3935 108.2319 111.2723 104.7906 115.8944 105.5904 117.4711 105.719 106.3674 104.3502 113.4633 110.0092 111.3956 110.2262 107.4059 102.4723 110.7587 112.7118 110.0033 113.3443 107.5403 104.1173 110.2065 112.2994 109.5137 113.6311 107.073 114.0668 110.3323 106.7847 110.1266 107.2436 108.0174 113.414 106.8238 108.4448 110.0727 109.1471 108.8246 114.7846 109.5929 107.2561 109.6326 108.2154 107.049 109.99 111.3367 111.1391 108.1956 107.2311 108.8139 110.884 111.6681 111.0356 107.8042 107.462 107.8086 121.6218 120.3382 118.0391 110.5309 122.8788 126.5883 121.3774 119.319 119.2869 121.549 119.7639 118.6846 119.0493 120.8092 120.1366 118.9024 120.8707 120.2154 114.5622 121.7986 123.6361 119.508 119.4132 121.0709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 157.3661 -85.611 39.1916 -178.7682 -0.0486 60.0581 -178.4977 -61.3552 -118.361 3.0832 120.2256 0.3072 179.8135 178.8722 -1.6214 -0.2246 179.1561 -0.4137 -179.8974 0.4036 -178.9641 104.2171 -26.9712 -144.4012 -17.7412 -148.9295 93.6405 -136.877 91.9347 -25.4953 -128.0333 -6.5979 113.7409 -8.9101 112.5254 -127.1359 108.182 -130.3826 -10.0438 -61.5008 178.8934 59.5181 179.8395 60.2337 -59.1416 64.489 -55.1168 -174.4921 37.8601 -79.4304 160.0363 168.128 50.8375 -69.6958 -73.4293 169.2801 48.7469 81.4882 -153.9431 -36.7942 -43.4185 81.1501 -161.7009 -161.5145 -36.9458 80.2031 32.5256 -84.8351 155.8848 -90.2697 152.3696 33.0895 150.6028 33.2421 -86.0379 75.0517 -48.8088 -164.6859 -167.5451 68.5945 -47.2827 -46.7503 -170.6108 73.5121 -43.991 73.8484 -166.4787 73.8373 -168.3233 -48.6504 -165.7363 -47.8969 71.776 -172.4286 -52.506 68.9766 62.893 -177.1845 -55.7019 -54.4085 65.514 -173.0034 178.8345 58.587 -61.7699 -54.3686 -174.6161 65.0269 62.4515 -57.796 -178.1529 -115.6968 64.6488 8.1426 -171.5118 124.5723 -55.0821 179.4536 0.9547 -0.8843 -179.3832 -179.2909 0.1367 1.0425 -179.5299 -0.0376 -179.2372 178.4617 -0.7379 -0.2718 178.4966 -179.7054 -0.937 -178.1212 0.8463 1.0839 -179.9486 178.2744 -0.6941 -0.5023 -179.4708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00266 0.00329 0.00415 0.00494 0.00579 0.00672 0.00687 0.00873 0.01051 0.01636 0.01711 0.01761 0.01836 0.02063 0.02186 0.02196 0.02269 0.02466 0.02517 0.02676 0.02896 0.02982 0.03728 0.03739 0.03841 0.03873 0.04078 0.04117 0.04272 0.04357 0.04388 0.04527 0.04592 0.04615 0.04632 0.04733 0.04793 0.04817 0.04947 0.05292 0.05391 0.05760 0.05862 0.05967 0.06129 0.06300 0.06876 0.07266 0.07665 0.08163 0.08250 0.08567 0.09379 0.10870 0.11288 0.11558 0.11644 0.11709 0.11885 0.11893 0.12291 0.12560 0.12859 0.13360 0.13675 0.14176 0.14340 0.14712 0.15306 0.15777 0.17458 0.18137 0.18211 0.18972 0.19143 0.19211 0.19361 0.19409 0.20006 0.20553 0.21545 0.22543 0.23566 0.23841 0.24740 0.25201 0.25278 0.25838 0.26140 0.26948 0.27758 0.28202 0.28900 0.29124 0.30130 0.31190 0.31350 0.32114 0.32301 0.32632 0.32720 0.32813 0.32935 0.32997 0.33015 0.33210 0.33497 0.33524 0.33600 0.33891 0.33954 0.34024 0.34203 0.34717 0.35072 0.35304 0.35803 0.35992 0.36199 0.36781 0.37089 0.37550 0.39169 0.41218 0.41360 0.42201 0.46317 0.46423 0.47666 0.48036 0.50585 0.51341 0.59746 0.79374 Angle between quadratic step and forces= 78.80 degrees. 1 2 0.00110929 0.00000054 0.00000021 0.00000003 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 3.33091 2.68360 1.83716 2.57022 2.75493 2.55014 2.50326 2.49846 2.56700 2.96679 2.98559 2.91828 2.90266 2.91997 2.07680 2.92148 2.92104 2.06722 2.89286 2.06613 2.06447 2.07181 2.06504 2.90237 2.90473 2.07100 2.06184 2.06503 2.85963 2.06234 2.07042 2.06738 2.05861 2.06881 2.06702 2.06856 2.06960 2.64102 2.64307 2.03971 2.63192 2.04816 2.62971 2.05064 2.62707 2.04580 2.62750 2.04486 2.03812 1.90318 2.11018 1.90315 2.26959 1.79651 1.79647 1.90260 1.97796 1.90938 1.83946 1.88900 1.94207 1.82894 2.02274 1.84290 2.05026 1.84515 1.85646 1.82125 1.98031 1.92002 1.94422 1.92381 1.87459 1.78848 1.93310 1.96719 1.91992 1.97823 1.87693 1.81719 1.92347 1.95999 1.91137 1.98324 1.86878 1.99084 1.92566 1.86375 1.92207 1.87175 1.88526 1.97945 1.86443 1.89272 1.92113 1.90498 1.89935 2.00337 1.91276 1.87197 1.91345 1.88872 1.86836 1.91969 1.94319 1.93974 1.88837 1.87154 1.89916 1.93529 1.94898 1.93794 1.88154 1.87557 1.88162 2.12270 2.10030 2.06017 1.92913 2.14464 2.20938 2.11843 2.08251 2.08195 2.12143 2.09027 2.07144 2.07780 2.10852 2.09678 2.07524 2.10959 2.09815 1.99949 2.12579 2.15786 2.08581 2.08415 2.11309 2.74656 -1.49419 0.68402 -3.12009 -0.00085 1.04821 -3.11537 -1.07085 -2.06579 0.05381 2.09833 0.00536 3.13834 3.12191 -0.02830 -0.00392 3.12686 -0.00722 -3.13980 0.00704 -3.12351 1.81893 -0.47074 -2.52028 -0.30964 -2.59931 1.63433 -2.38895 1.60456 -0.44498 -2.23460 -0.11515 1.98515 -0.15551 1.96394 -2.21894 1.88813 -2.27560 -0.17530 -1.07339 3.12228 1.03879 3.13879 1.05128 -1.03222 1.12555 -0.96197 -3.04546 0.66078 -1.38632 2.79316 2.93439 0.88728 -1.21642 -1.28158 2.95450 0.85079 1.42224 -2.68681 -0.64218 -0.75780 1.41634 -2.82221 -2.81896 -0.64483 1.39981 0.56768 -1.48065 2.72070 -1.57550 2.65935 0.57752 2.62852 0.58018 -1.50165 1.30990 -0.85187 -2.87431 -2.92421 1.19720 -0.82524 -0.81595 -2.97772 1.28303 -0.76779 1.28890 -2.90560 1.28870 -2.93780 -0.84911 -2.89264 -0.83596 1.25273 -3.00945 -0.91640 1.20387 1.09769 -3.09245 -0.97218 -0.94961 1.14344 -3.01948 3.12125 1.02254 -1.07809 -0.94891 -3.04763 1.13493 1.08998 -1.00873 -3.10936 -2.01929 1.12833 0.14211 -2.99345 2.17420 -0.96136 3.13206 0.01666 -0.01543 -3.13083 -3.12922 0.00239 0.01820 -3.13339 -0.00066 -3.12828 3.11474 -0.01288 -0.00474 3.11535 -3.13645 -0.01635 -3.10880 0.01477 0.01892 -3.14070 3.11147 -0.01211 -0.00877 -3.13236 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 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8.794395 9.174797 7.535074 9.458529 2.352603 5.799334 4.372932 3.566495 4.720830 5.768602 2.488092 4.177346 3.708916 6.119052 7.036369 5.360344 3.759789 4.338289 3.780141 1.768298 0.000000 11.262752 4.835960 6.453552 7.067016 8.630453 4.341437 2.798179 5.167336 3.071137 4.464420 2.184192 5.026937 6.060294 2.815153 1.095187 7.238833 7.523301 7.631301 8.226806 8.870046 9.390572 8.325333 9.662482 2.817281 5.979379 3.431468 2.608016 4.595725 5.181918 3.067553 5.056644 4.800524 5.622348 6.594409 5.721862 3.212997 3.796953 2.592492 1.764883 1.769453 0.000000 6.733334 4.846837 2.137186 3.235122 2.148091 3.999352 5.095079 3.950147 5.787438 4.858965 6.242130 2.881033 4.976222 7.321350 7.102730 4.821170 1.079369 5.718006 4.288032 6.103342 4.773146 3.154249 5.665736 4.774470 3.049747 6.489267 6.493373 4.488016 5.558390 5.956072 2.539777 3.604547 5.836704 5.454487 4.486259 8.098227 7.048020 7.897030 7.976135 6.685994 7.580495 0.000000 4.872208 2.820174 4.694278 4.027588 5.604538 3.847283 4.902647 3.834775 5.070987 5.010033 5.244792 4.858873 2.743365 4.762247 6.767092 2.147404 5.569545 1.083840 3.381751 2.142738 3.867939 4.675163 3.378879 5.847204 4.379602 4.532005 6.120140 5.933281 5.254826 5.178926 5.733333 5.309160 2.373402 3.529279 2.668079 5.356067 3.705132 5.257159 7.243749 7.330322 7.120380 6.374876 0.000000 4.865016 4.574386 3.855281 4.093299 3.738180 4.208399 5.517795 3.069409 5.414947 4.191571 6.778656 4.491555 2.726116 7.134153 8.037251 2.154228 3.632083 3.385750 1.085153 3.865718 2.136283 3.976505 3.374146 5.867760 2.421056 5.554452 6.341700 4.537977 4.207230 6.835537 4.665965 5.514957 3.770996 2.686855 4.292986 8.073838 6.449382 7.451766 8.928212 8.134470 8.234544 3.901727 4.285510 0.000000 2.865034 4.639786 5.458833 4.365718 5.486212 5.671265 6.983199 5.693261 7.363409 7.091739 7.297719 6.182390 4.698351 6.953590 8.831410 3.414975 6.014654 2.157842 3.863208 1.082593 3.399169 4.401081 2.148448 7.791073 5.856536 6.949216 8.443586 7.875175 7.348577 6.958892 7.100569 6.564221 4.696075 5.355757 4.006074 7.378204 5.914245 7.595249 9.240505 9.269187 9.338433 6.981238 2.477509 4.948259 0.000000 2.864266 5.857498 4.728475 4.400716 3.526428 5.903015 7.409581 5.194049 7.590901 6.526274 8.449255 5.872392 4.682950 8.737054 9.818803 3.416384 4.252365 3.866224 2.157014 3.399187 1.082092 3.622409 2.149074 7.785055 4.562792 7.645735 8.591739 6.869074 6.631855 8.245753 6.243825 6.705194 5.531665 4.841831 5.213131 9.522376 7.916447 9.239617 10.593036 9.894804 10.195547 4.798756 4.949855 2.467825 4.288791 0.000000 3.438834 4.650124 3.139406 2.103241 2.152096 5.049800 6.554926 5.371687 7.425615 6.883908 7.114782 4.482288 5.382833 7.588195 8.435724 4.236374 3.138569 4.060830 3.877537 3.512995 3.296290 1.078525 3.074386 6.853523 4.961993 7.585961 8.442092 7.162658 7.495706 6.480551 5.196126 4.781103 5.915446 6.169438 3.701900 8.076009 6.885956 8.433178 8.978594 8.398042 9.150628 4.166762 4.769132 4.499172 3.927310 3.571250 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700890 0.1489209 0.1381893 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= 657 1.00D-06 EigRej= 6.88D-07 NBFU= 657 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= 672 671 671 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37702410481 -1400.37702410460 0.000000000204 -1400.37702410 2 1.395152389561e+03 -7.693555924144e+03 2.690877393680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14539 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= 830000000 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 81.56% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.06D-14 1.00D-09 XBig12= 2.59D+02 6.07D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 7.21D+01 1.15D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 5.69D-01 4.64D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 2.41D-03 3.48D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 5.38D-06 1.85D-04. 122 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 8.94D-09 7.13D-06. 30 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 1.26D-11 1.95D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 1.44D-14 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 860 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.438 14.113 197.359 -13.317 14.244 209.778 409.744 30.460 308.108 -25.001 42.143 356.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157624.800S Thu Sep 2 04:52:30 2021 -1.60244798e+00 2.71003415e-01 8.50194296e-01 3.02437961e+02 1.41127082e+01 1.97358963e+02 -1.33173922e+01 1.42442766e+01 2.09777635e+02 -4.7598 0.0019 0.0025 0.0025 2.3230 3.8318 23.2354 36.7299 47.3457 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 23.1730 36.7282 47.3448 70.8667 77.3113 83.2742 86.2184 115.8465 133.9434 165.1618 177.8932 212.0639 231.8956 247.0072 249.9661 270.1055 286.5324 294.0799 311.7245 330.1704 343.1852 355.2136 385.6846 388.1843 418.7595 423.1003 443.4247 468.8052 519.2032 545.4615 569.1677 591.0861 616.2132 644.0760 648.0473 664.9695 684.4696 692.8153 722.8168 749.9046 761.5229 816.7091 836.0761 838.1138 848.8869 852.1270 872.7362 901.9824 908.4595 925.7420 940.4093 949.9032 958.4226 965.2488 972.1146 974.7923 976.6806 981.0561 1011.8716 1031.3180 1032.8740 1046.0753 1053.4421 1065.2577 1099.4446 1101.6506 1105.8260 1136.8155 1146.0045 1166.2124 1177.5743 1196.3721 1203.2031 1213.6742 1219.0006 1223.5567 1225.0163 1235.4465 1247.2063 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Sep-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 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF4/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_RSR CONF4 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 2207.2128705755 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 -0.0637537771 0.000000 6.462736 0.000000 5.942129 2.934171 0.000000 4.969986 2.822062 1.360102 0.000000 4.853691 4.779930 2.195579 2.257427 0.000000 7.086729 1.420098 2.509857 3.064719 4.540375 0.000000 8.611885 2.435974 3.852274 4.504577 5.974002 1.569960 0.000000 6.842347 2.507941 3.087618 3.729989 4.619639 1.579904 2.505531 0.000000 9.016241 3.296483 4.837966 5.511040 6.765403 2.460769 1.536022 2.426520 0.000000 8.325946 3.567655 4.335239 5.153669 5.952285 2.469188 2.391332 1.545981 1.530835 0.000000 9.239755 2.781730 4.703019 5.072631 6.878290 2.640299 1.545180 3.870045 2.633758 3.844187 0.000000 7.128661 2.420402 1.457846 2.451932 3.620793 1.544290 2.523225 2.579005 3.676420 3.467927 3.415085 0.000000 6.070697 2.764519 3.945468 4.124034 5.099571 2.613455 3.573392 1.545746 3.234515 2.554003 4.646114 3.784047 0.000000 9.244528 3.021731 5.614957 5.708613 7.681238 3.396793 2.584968 4.375304 3.056532 4.380012 1.535869 4.521582 4.662175 0.000000 10.728511 4.290595 5.822345 6.356060 8.016828 3.921013 2.529991 5.032563 3.332032 4.640881 1.537118 4.421795 5.968304 2.519189 0.000000 4.557744 3.051572 3.711279 3.489443 4.325006 3.294256 4.613128 2.576898 4.612763 3.918119 5.539210 4.086301 1.513251 5.544388 6.975966 0.000000 5.861201 4.188058 1.349474 2.206498 1.322128 3.620508 4.921034 3.751646 5.727640 4.927027 5.931508 2.545102 4.580322 6.887626 6.957942 4.199241 0.000000 4.022572 3.098112 4.245681 3.582732 4.814534 3.880475 5.163343 3.634455 5.339589 4.972254 5.745424 4.680109 2.541813 5.503747 7.265421 1.397566 4.909661 0.000000 4.019706 4.097072 3.731799 3.613712 3.654448 4.075170 5.491034 3.193690 5.518618 4.522219 6.574064 4.458998 2.526713 6.781475 7.948067 1.398654 3.748113 2.397320 0.000000 2.730087 4.144206 4.728396 3.793037 4.736410 4.978001 6.364978 4.812481 6.671578 6.236079 6.885003 5.484223 3.826551 6.681059 8.413942 2.433081 5.195466 1.392751 2.780639 0.000000 2.728986 4.941798 4.266225 3.820865 3.535616 5.131250 6.634618 4.484832 6.816084 5.879143 7.595214 5.292868 3.816805 7.776250 9.013805 2.435057 4.101389 2.784225 1.391583 2.420956 0.000000 4.202468 4.045009 2.100254 1.324670 1.358400 4.205092 5.697969 4.540172 6.587887 6.005046 6.374589 3.499470 4.794671 6.998788 7.638279 3.863650 2.096911 3.984073 3.524978 3.800658 3.309646 0.000000 1.762643 4.943068 4.719833 3.890771 4.118681 5.498143 6.997606 5.141644 7.297858 6.602754 7.714541 5.738512 4.308677 7.715420 9.206032 2.795533 4.814954 2.398465 2.395848 1.390183 1.390415 3.446224 0.000000 9.179332 3.264007 3.880764 4.781645 5.982326 2.144757 1.098994 2.977482 2.117032 2.671304 2.133642 2.446296 4.311662 3.469827 2.543067 5.312306 4.796307 5.988236 5.990138 7.121495 7.121267 5.905278 7.608400 0.000000 6.531978 3.188958 2.688071 3.514313 3.867674 2.208055 3.293576 1.093924 3.345418 2.180850 4.704421 2.556761 2.144212 5.371949 5.794024 2.701607 2.980366 3.919651 2.803298 4.885892 4.035556 4.066612 4.915037 3.484607 0.000000 8.846493 3.252740 5.329146 5.771778 7.196930 2.860519 2.178359 2.766403 1.093348 2.164243 2.846875 4.299269 3.030290 2.679818 3.717908 4.416633 6.293321 4.962944 5.508374 6.340609 6.779539 6.859443 7.118178 3.037076 3.818888 0.000000 10.099300 4.303699 5.718621 6.485316 7.670192 3.429046 2.201963 3.412965 1.092470 2.205070 3.011384 4.457976 4.256590 3.472776 3.190766 5.674154 6.556133 6.420455 6.533191 7.760058 7.853377 7.568593 8.377898 2.411706 4.221716 1.763195 0.000000 8.868176 4.224930 4.372728 5.414595 5.934896 2.912524 2.724409 2.182414 2.160251 1.096354 4.228507 3.459070 3.456400 5.049973 4.775764 4.668890 4.782776 5.799561 5.038526 6.979807 6.354045 6.196402 7.200473 2.540400 2.376728 3.059500 2.472392 0.000000 8.538391 4.347942 5.188925 5.933090 6.587000 3.423854 3.385865 2.205967 2.208783 1.092772 4.739690 4.478199 2.651141 5.039477 5.504367 4.072641 5.656681 5.191264 4.622051 6.465746 6.013452 6.676048 6.797688 3.721185 2.720764 2.487535 2.673718 1.760574 0.000000 8.832054 2.571405 4.246792 4.471206 6.390220 2.685309 2.136974 4.169811 3.504208 4.480626 1.095924 3.086704 4.946669 2.134914 2.146130 5.571034 5.534074 5.635929 6.540738 6.619305 7.410392 5.788812 7.427862 2.559495 4.867757 3.735529 4.003465 4.809012 5.447571 0.000000 7.834940 3.362071 2.058278 3.316791 3.914705 2.175284 2.750317 2.775218 3.706282 3.300773 3.858285 1.091077 4.208604 5.112193 4.580893 4.681142 2.642363 5.488098 4.878784 6.320952 5.792338 4.144813 6.437517 2.274020 2.538704 4.536595 4.310281 2.951818 4.306588 3.711591 0.000000 7.655928 2.663602 2.080273 2.745428 4.175599 2.164714 2.727787 3.519794 4.144900 4.275441 3.129668 1.092768 4.640923 4.342648 4.007609 4.907237 3.218442 5.273257 5.379224 6.009940 6.101799 3.885793 6.373358 2.582272 3.633585 4.736199 4.823752 4.261027 5.332320 2.517369 1.775959 0.000000 6.529531 2.567429 4.533978 4.566920 5.894382 2.765923 3.425132 2.170653 3.019983 2.859695 4.211470 4.175099 1.091342 3.908419 5.563417 2.142593 5.374739 2.622421 3.414317 4.011913 4.574479 5.400852 4.794937 4.355058 3.045857 2.478652 4.026595 3.901589 2.958379 4.594921 4.716967 4.851019 0.000000 6.503615 3.836637 4.780045 5.065117 5.724534 3.516994 4.277228 2.143471 3.588282 2.655421 5.449808 4.631731 1.095618 5.429324 6.655140 2.127633 5.210584 3.256563 2.768915 4.444465 4.097985 5.590979 4.766197 4.927683 2.528943 3.371098 4.466859 3.514887 2.303726 5.875934 4.869050 5.559215 1.758561 0.000000 5.646316 0.972184 2.449528 1.979239 4.050812 1.965395 3.259223 2.885957 4.159428 4.191037 3.625452 2.440277 3.025925 3.911664 5.098202 2.827896 3.668831 2.720071 3.696013 3.516418 4.321830 3.168969 4.227479 3.934702 3.285422 4.157930 5.184657 4.770884 4.943621 3.206332 3.478047 2.693965 3.042397 4.114545 0.000000 9.781570 3.734954 6.291328 6.258347 8.343707 4.285861 3.517778 5.395083 4.119522 5.460114 2.169000 5.239594 5.643705 1.094010 2.781259 6.393546 7.608941 6.176372 7.646400 7.246547 8.544637 7.562314 8.351393 4.283172 6.358448 3.750895 4.436748 6.087604 6.132661 2.427749 5.886523 4.868074 4.855736 6.451032 4.510681 0.000000 8.283926 2.382973 5.236863 5.147689 7.162117 3.105141 2.800548 3.966076 3.197871 4.266199 2.182466 4.363527 3.955841 1.089371 3.477827 4.684732 6.505000 4.504911 5.984468 5.671187 6.915405 6.385681 6.764722 3.836338 4.970101 2.631457 3.880110 5.082951 4.851666 2.517791 5.095295 4.323619 3.123319 4.783953 3.220831 1.768582 0.000000 9.903250 3.789868 6.351403 6.552228 8.408999 3.952841 2.925275 4.627181 2.859494 4.302112 2.184069 5.201069 4.851349 1.094766 2.741233 5.933626 7.556644 6.009176 7.185538 7.274980 8.281529 7.811824 8.303768 3.766950 5.679026 2.319151 3.031510 5.001234 4.789935 3.057322 5.646337 5.151206 4.036196 5.434357 4.732403 1.762084 1.776080 0.000000 11.278301 4.878645 6.562292 6.948821 8.745792 4.759169 3.489345 5.967093 4.298650 5.663899 2.181257 5.226706 6.785809 2.726991 1.093819 7.713670 7.756425 7.841123 8.750901 8.936991 9.750733 8.255204 9.817839 3.588172 6.756590 4.514734 4.159124 5.856450 6.500278 2.506029 5.491942 4.660461 6.278047 7.521692 5.646043 2.540179 3.753505 3.002225 0.000000 10.940881 4.660402 5.621940 6.309031 7.777699 4.071294 2.781932 5.208355 3.746625 4.824297 2.191686 4.202612 6.353021 3.483583 1.094637 7.309297 6.651844 7.703279 8.133119 8.794395 9.174797 7.535074 9.458529 2.352603 5.799334 4.372932 3.566495 4.720830 5.768602 2.488092 4.177346 3.708916 6.119052 7.036369 5.360344 3.759789 4.338289 3.780141 1.768298 0.000000 11.262752 4.835960 6.453552 7.067016 8.630453 4.341437 2.798179 5.167336 3.071137 4.464420 2.184192 5.026937 6.060294 2.815153 1.095187 7.238833 7.523301 7.631301 8.226806 8.870046 9.390572 8.325333 9.662482 2.817281 5.979379 3.431468 2.608016 4.595725 5.181918 3.067553 5.056644 4.800524 5.622348 6.594409 5.721862 3.212997 3.796953 2.592492 1.764883 1.769453 0.000000 6.733334 4.846837 2.137186 3.235122 2.148091 3.999352 5.095079 3.950147 5.787438 4.858965 6.242130 2.881033 4.976222 7.321350 7.102730 4.821170 1.079369 5.718006 4.288032 6.103342 4.773146 3.154249 5.665736 4.774470 3.049747 6.489267 6.493373 4.488016 5.558390 5.956072 2.539777 3.604547 5.836704 5.454487 4.486259 8.098227 7.048020 7.897030 7.976135 6.685994 7.580495 0.000000 4.872208 2.820174 4.694278 4.027588 5.604538 3.847283 4.902647 3.834775 5.070987 5.010033 5.244792 4.858873 2.743365 4.762247 6.767092 2.147404 5.569545 1.083840 3.381751 2.142738 3.867939 4.675163 3.378879 5.847204 4.379602 4.532005 6.120140 5.933281 5.254826 5.178926 5.733333 5.309160 2.373402 3.529279 2.668079 5.356067 3.705132 5.257159 7.243749 7.330322 7.120380 6.374876 0.000000 4.865016 4.574386 3.855281 4.093299 3.738180 4.208399 5.517795 3.069409 5.414947 4.191571 6.778656 4.491555 2.726116 7.134153 8.037251 2.154228 3.632083 3.385750 1.085153 3.865718 2.136283 3.976505 3.374146 5.867760 2.421056 5.554452 6.341700 4.537977 4.207230 6.835537 4.665965 5.514957 3.770996 2.686855 4.292986 8.073838 6.449382 7.451766 8.928212 8.134470 8.234544 3.901727 4.285510 0.000000 2.865034 4.639786 5.458833 4.365718 5.486212 5.671265 6.983199 5.693261 7.363409 7.091739 7.297719 6.182390 4.698351 6.953590 8.831410 3.414975 6.014654 2.157842 3.863208 1.082593 3.399169 4.401081 2.148448 7.791073 5.856536 6.949216 8.443586 7.875175 7.348577 6.958892 7.100569 6.564221 4.696075 5.355757 4.006074 7.378204 5.914245 7.595249 9.240505 9.269187 9.338433 6.981238 2.477509 4.948259 0.000000 2.864266 5.857498 4.728475 4.400716 3.526428 5.903015 7.409581 5.194049 7.590901 6.526274 8.449255 5.872392 4.682950 8.737054 9.818803 3.416384 4.252365 3.866224 2.157014 3.399187 1.082092 3.622409 2.149074 7.785055 4.562792 7.645735 8.591739 6.869074 6.631855 8.245753 6.243825 6.705194 5.531665 4.841831 5.213131 9.522376 7.916447 9.239617 10.593036 9.894804 10.195547 4.798756 4.949855 2.467825 4.288791 0.000000 3.438834 4.650124 3.139406 2.103241 2.152096 5.049800 6.554926 5.371687 7.425615 6.883908 7.114782 4.482288 5.382833 7.588195 8.435724 4.236374 3.138569 4.060830 3.877537 3.512995 3.296290 1.078525 3.074386 6.853523 4.961993 7.585961 8.442092 7.162658 7.495706 6.480551 5.196126 4.781103 5.915446 6.169438 3.701900 8.076009 6.885956 8.433178 8.978594 8.398042 9.150628 4.166762 4.769132 4.499172 3.927310 3.571250 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700890 0.1489209 0.1381893 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= 657 1.00D-06 EigRej= 6.88D-07 NBFU= 657 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= 673 672 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37702410457 -1400.37702410 1 1.395152389747e+03 -7.693555924764e+03 2.690877394114e+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. PT996.500S Thu Sep 2 04:53:15 2021 GINC-DEPAZ02 PAULAPLA 02-Sep-2021 0 Wavefunction ipconazole_RSR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3770241 RMSD=5.079e-09 Dipole=-1.5936823,0.0074515,-0.9078731 Quadrupole=-7.0305907,0.843411,6.1871798,3.4247737,3.830698,0.5895065 PG=C01 [X(C18H24Cl1N3O1)] 0 5.1074027951 0.4346298673 1.0559391788 0 -1.3410641 0.0086600243 1.1087112239 0 -0.0545346393 -1.993792067 -0.6072097023 0 0.7158997005 -1.8253269972 0.5009095888 0 1.988134136 -2.4893415742 -1.2416405994 0 -1.8324398708 -0.2711009431 -0.1939637061 0 -3.3951414242 -0.1203063728 -0.1944010204 0 -1.3130555548 0.7418995656 -1.2894842232 0 -3.6596091267 1.21947001 -0.8975517789 0 -2.5967794698 1.2301058211 -1.9992486001 0 -4.0970830776 -0.365143971 1.1601885632 0 -1.4875827004 -1.728615278 -0.5702032816 0 -0.5088496463 1.9242733163 -0.7024786133 0 -4.0679737148 0.842967526 2.1080883133 0 -5.5460870682 -0.8261397652 0.93523823 0 0.8940582861 1.5767932392 -0.2541084963 0 0.7295035832 -2.3861574574 -1.6330812317 0 1.2774980999 1.6642433238 1.0869793964 0 1.8511732654 1.1621131589 -1.1858837637 0 2.5669274337 1.3324113694 1.4956546731 0 3.1442017792 0.8225490578 -0.7995186042 0 1.9296182029 -2.1315728405 0.0674916855 0 3.4872726782 0.905169766 0.545371575 0 -3.7664200692 -0.8947929204 -0.880047584 0 -0.6619648059 0.2238269425 -1.9996610355 0 -3.4963418189 2.0556271065 -0.2122820917 0 -4.6798660799 1.3011974981 -1.2795046433 0 -2.8825857697 0.5272334432 -2.7906256175 0 -2.4640636678 2.2070978901 -2.4704425602 0 -3.5552638401 -1.1792891976 1.6548078129 0 -1.8775623939 -1.9615760767 -1.5622179267 0 -1.9455751405 -2.4042866208 0.156331061 0 -1.0609375392 2.3653116976 0.129213934 0 -0.4391252584 2.6894822124 -1.4834857225 0 -0.4724171413 -0.4140988873 1.2176545857 0 -4.4597452539 0.558192899 3.0890450959 0 -3.053699068 1.2170518507 2.2423916368 0 -4.6970456025 1.6557985293 1.7311453953 0 -6.0454060596 -1.02198206 1.8885305414 0 -5.5905329831 -1.7433802201 0.3394820296 0 -6.1261108025 -0.0584902777 0.4120547153 0 0.3445153555 -2.5871540835 -2.6212219913 0 0.5495985445 1.9737069446 1.82799436 0 1.5858257815 1.0917077489 -2.2357363905 0 2.8505304504 1.391823256 2.53874957 0 3.8689757168 0.4800132094 -1.5263583046 0 2.7922354776 -2.0849154986 0.7131941875 Gaussian 16 2-Sep-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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF4/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_RSR CONF4 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 2207.2128705755 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 -0.0637537771 0.000000 6.462736 0.000000 5.942129 2.934171 0.000000 4.969986 2.822062 1.360102 0.000000 4.853691 4.779930 2.195579 2.257427 0.000000 7.086729 1.420098 2.509857 3.064719 4.540375 0.000000 8.611885 2.435974 3.852274 4.504577 5.974002 1.569960 0.000000 6.842347 2.507941 3.087618 3.729989 4.619639 1.579904 2.505531 0.000000 9.016241 3.296483 4.837966 5.511040 6.765403 2.460769 1.536022 2.426520 0.000000 8.325946 3.567655 4.335239 5.153669 5.952285 2.469188 2.391332 1.545981 1.530835 0.000000 9.239755 2.781730 4.703019 5.072631 6.878290 2.640299 1.545180 3.870045 2.633758 3.844187 0.000000 7.128661 2.420402 1.457846 2.451932 3.620793 1.544290 2.523225 2.579005 3.676420 3.467927 3.415085 0.000000 6.070697 2.764519 3.945468 4.124034 5.099571 2.613455 3.573392 1.545746 3.234515 2.554003 4.646114 3.784047 0.000000 9.244528 3.021731 5.614957 5.708613 7.681238 3.396793 2.584968 4.375304 3.056532 4.380012 1.535869 4.521582 4.662175 0.000000 10.728511 4.290595 5.822345 6.356060 8.016828 3.921013 2.529991 5.032563 3.332032 4.640881 1.537118 4.421795 5.968304 2.519189 0.000000 4.557744 3.051572 3.711279 3.489443 4.325006 3.294256 4.613128 2.576898 4.612763 3.918119 5.539210 4.086301 1.513251 5.544388 6.975966 0.000000 5.861201 4.188058 1.349474 2.206498 1.322128 3.620508 4.921034 3.751646 5.727640 4.927027 5.931508 2.545102 4.580322 6.887626 6.957942 4.199241 0.000000 4.022572 3.098112 4.245681 3.582732 4.814534 3.880475 5.163343 3.634455 5.339589 4.972254 5.745424 4.680109 2.541813 5.503747 7.265421 1.397566 4.909661 0.000000 4.019706 4.097072 3.731799 3.613712 3.654448 4.075170 5.491034 3.193690 5.518618 4.522219 6.574064 4.458998 2.526713 6.781475 7.948067 1.398654 3.748113 2.397320 0.000000 2.730087 4.144206 4.728396 3.793037 4.736410 4.978001 6.364978 4.812481 6.671578 6.236079 6.885003 5.484223 3.826551 6.681059 8.413942 2.433081 5.195466 1.392751 2.780639 0.000000 2.728986 4.941798 4.266225 3.820865 3.535616 5.131250 6.634618 4.484832 6.816084 5.879143 7.595214 5.292868 3.816805 7.776250 9.013805 2.435057 4.101389 2.784225 1.391583 2.420956 0.000000 4.202468 4.045009 2.100254 1.324670 1.358400 4.205092 5.697969 4.540172 6.587887 6.005046 6.374589 3.499470 4.794671 6.998788 7.638279 3.863650 2.096911 3.984073 3.524978 3.800658 3.309646 0.000000 1.762643 4.943068 4.719833 3.890771 4.118681 5.498143 6.997606 5.141644 7.297858 6.602754 7.714541 5.738512 4.308677 7.715420 9.206032 2.795533 4.814954 2.398465 2.395848 1.390183 1.390415 3.446224 0.000000 9.179332 3.264007 3.880764 4.781645 5.982326 2.144757 1.098994 2.977482 2.117032 2.671304 2.133642 2.446296 4.311662 3.469827 2.543067 5.312306 4.796307 5.988236 5.990138 7.121495 7.121267 5.905278 7.608400 0.000000 6.531978 3.188958 2.688071 3.514313 3.867674 2.208055 3.293576 1.093924 3.345418 2.180850 4.704421 2.556761 2.144212 5.371949 5.794024 2.701607 2.980366 3.919651 2.803298 4.885892 4.035556 4.066612 4.915037 3.484607 0.000000 8.846493 3.252740 5.329146 5.771778 7.196930 2.860519 2.178359 2.766403 1.093348 2.164243 2.846875 4.299269 3.030290 2.679818 3.717908 4.416633 6.293321 4.962944 5.508374 6.340609 6.779539 6.859443 7.118178 3.037076 3.818888 0.000000 10.099300 4.303699 5.718621 6.485316 7.670192 3.429046 2.201963 3.412965 1.092470 2.205070 3.011384 4.457976 4.256590 3.472776 3.190766 5.674154 6.556133 6.420455 6.533191 7.760058 7.853377 7.568593 8.377898 2.411706 4.221716 1.763195 0.000000 8.868176 4.224930 4.372728 5.414595 5.934896 2.912524 2.724409 2.182414 2.160251 1.096354 4.228507 3.459070 3.456400 5.049973 4.775764 4.668890 4.782776 5.799561 5.038526 6.979807 6.354045 6.196402 7.200473 2.540400 2.376728 3.059500 2.472392 0.000000 8.538391 4.347942 5.188925 5.933090 6.587000 3.423854 3.385865 2.205967 2.208783 1.092772 4.739690 4.478199 2.651141 5.039477 5.504367 4.072641 5.656681 5.191264 4.622051 6.465746 6.013452 6.676048 6.797688 3.721185 2.720764 2.487535 2.673718 1.760574 0.000000 8.832054 2.571405 4.246792 4.471206 6.390220 2.685309 2.136974 4.169811 3.504208 4.480626 1.095924 3.086704 4.946669 2.134914 2.146130 5.571034 5.534074 5.635929 6.540738 6.619305 7.410392 5.788812 7.427862 2.559495 4.867757 3.735529 4.003465 4.809012 5.447571 0.000000 7.834940 3.362071 2.058278 3.316791 3.914705 2.175284 2.750317 2.775218 3.706282 3.300773 3.858285 1.091077 4.208604 5.112193 4.580893 4.681142 2.642363 5.488098 4.878784 6.320952 5.792338 4.144813 6.437517 2.274020 2.538704 4.536595 4.310281 2.951818 4.306588 3.711591 0.000000 7.655928 2.663602 2.080273 2.745428 4.175599 2.164714 2.727787 3.519794 4.144900 4.275441 3.129668 1.092768 4.640923 4.342648 4.007609 4.907237 3.218442 5.273257 5.379224 6.009940 6.101799 3.885793 6.373358 2.582272 3.633585 4.736199 4.823752 4.261027 5.332320 2.517369 1.775959 0.000000 6.529531 2.567429 4.533978 4.566920 5.894382 2.765923 3.425132 2.170653 3.019983 2.859695 4.211470 4.175099 1.091342 3.908419 5.563417 2.142593 5.374739 2.622421 3.414317 4.011913 4.574479 5.400852 4.794937 4.355058 3.045857 2.478652 4.026595 3.901589 2.958379 4.594921 4.716967 4.851019 0.000000 6.503615 3.836637 4.780045 5.065117 5.724534 3.516994 4.277228 2.143471 3.588282 2.655421 5.449808 4.631731 1.095618 5.429324 6.655140 2.127633 5.210584 3.256563 2.768915 4.444465 4.097985 5.590979 4.766197 4.927683 2.528943 3.371098 4.466859 3.514887 2.303726 5.875934 4.869050 5.559215 1.758561 0.000000 5.646316 0.972184 2.449528 1.979239 4.050812 1.965395 3.259223 2.885957 4.159428 4.191037 3.625452 2.440277 3.025925 3.911664 5.098202 2.827896 3.668831 2.720071 3.696013 3.516418 4.321830 3.168969 4.227479 3.934702 3.285422 4.157930 5.184657 4.770884 4.943621 3.206332 3.478047 2.693965 3.042397 4.114545 0.000000 9.781570 3.734954 6.291328 6.258347 8.343707 4.285861 3.517778 5.395083 4.119522 5.460114 2.169000 5.239594 5.643705 1.094010 2.781259 6.393546 7.608941 6.176372 7.646400 7.246547 8.544637 7.562314 8.351393 4.283172 6.358448 3.750895 4.436748 6.087604 6.132661 2.427749 5.886523 4.868074 4.855736 6.451032 4.510681 0.000000 8.283926 2.382973 5.236863 5.147689 7.162117 3.105141 2.800548 3.966076 3.197871 4.266199 2.182466 4.363527 3.955841 1.089371 3.477827 4.684732 6.505000 4.504911 5.984468 5.671187 6.915405 6.385681 6.764722 3.836338 4.970101 2.631457 3.880110 5.082951 4.851666 2.517791 5.095295 4.323619 3.123319 4.783953 3.220831 1.768582 0.000000 9.903250 3.789868 6.351403 6.552228 8.408999 3.952841 2.925275 4.627181 2.859494 4.302112 2.184069 5.201069 4.851349 1.094766 2.741233 5.933626 7.556644 6.009176 7.185538 7.274980 8.281529 7.811824 8.303768 3.766950 5.679026 2.319151 3.031510 5.001234 4.789935 3.057322 5.646337 5.151206 4.036196 5.434357 4.732403 1.762084 1.776080 0.000000 11.278301 4.878645 6.562292 6.948821 8.745792 4.759169 3.489345 5.967093 4.298650 5.663899 2.181257 5.226706 6.785809 2.726991 1.093819 7.713670 7.756425 7.841123 8.750901 8.936991 9.750733 8.255204 9.817839 3.588172 6.756590 4.514734 4.159124 5.856450 6.500278 2.506029 5.491942 4.660461 6.278047 7.521692 5.646043 2.540179 3.753505 3.002225 0.000000 10.940881 4.660402 5.621940 6.309031 7.777699 4.071294 2.781932 5.208355 3.746625 4.824297 2.191686 4.202612 6.353021 3.483583 1.094637 7.309297 6.651844 7.703279 8.133119 8.794395 9.174797 7.535074 9.458529 2.352603 5.799334 4.372932 3.566495 4.720830 5.768602 2.488092 4.177346 3.708916 6.119052 7.036369 5.360344 3.759789 4.338289 3.780141 1.768298 0.000000 11.262752 4.835960 6.453552 7.067016 8.630453 4.341437 2.798179 5.167336 3.071137 4.464420 2.184192 5.026937 6.060294 2.815153 1.095187 7.238833 7.523301 7.631301 8.226806 8.870046 9.390572 8.325333 9.662482 2.817281 5.979379 3.431468 2.608016 4.595725 5.181918 3.067553 5.056644 4.800524 5.622348 6.594409 5.721862 3.212997 3.796953 2.592492 1.764883 1.769453 0.000000 6.733334 4.846837 2.137186 3.235122 2.148091 3.999352 5.095079 3.950147 5.787438 4.858965 6.242130 2.881033 4.976222 7.321350 7.102730 4.821170 1.079369 5.718006 4.288032 6.103342 4.773146 3.154249 5.665736 4.774470 3.049747 6.489267 6.493373 4.488016 5.558390 5.956072 2.539777 3.604547 5.836704 5.454487 4.486259 8.098227 7.048020 7.897030 7.976135 6.685994 7.580495 0.000000 4.872208 2.820174 4.694278 4.027588 5.604538 3.847283 4.902647 3.834775 5.070987 5.010033 5.244792 4.858873 2.743365 4.762247 6.767092 2.147404 5.569545 1.083840 3.381751 2.142738 3.867939 4.675163 3.378879 5.847204 4.379602 4.532005 6.120140 5.933281 5.254826 5.178926 5.733333 5.309160 2.373402 3.529279 2.668079 5.356067 3.705132 5.257159 7.243749 7.330322 7.120380 6.374876 0.000000 4.865016 4.574386 3.855281 4.093299 3.738180 4.208399 5.517795 3.069409 5.414947 4.191571 6.778656 4.491555 2.726116 7.134153 8.037251 2.154228 3.632083 3.385750 1.085153 3.865718 2.136283 3.976505 3.374146 5.867760 2.421056 5.554452 6.341700 4.537977 4.207230 6.835537 4.665965 5.514957 3.770996 2.686855 4.292986 8.073838 6.449382 7.451766 8.928212 8.134470 8.234544 3.901727 4.285510 0.000000 2.865034 4.639786 5.458833 4.365718 5.486212 5.671265 6.983199 5.693261 7.363409 7.091739 7.297719 6.182390 4.698351 6.953590 8.831410 3.414975 6.014654 2.157842 3.863208 1.082593 3.399169 4.401081 2.148448 7.791073 5.856536 6.949216 8.443586 7.875175 7.348577 6.958892 7.100569 6.564221 4.696075 5.355757 4.006074 7.378204 5.914245 7.595249 9.240505 9.269187 9.338433 6.981238 2.477509 4.948259 0.000000 2.864266 5.857498 4.728475 4.400716 3.526428 5.903015 7.409581 5.194049 7.590901 6.526274 8.449255 5.872392 4.682950 8.737054 9.818803 3.416384 4.252365 3.866224 2.157014 3.399187 1.082092 3.622409 2.149074 7.785055 4.562792 7.645735 8.591739 6.869074 6.631855 8.245753 6.243825 6.705194 5.531665 4.841831 5.213131 9.522376 7.916447 9.239617 10.593036 9.894804 10.195547 4.798756 4.949855 2.467825 4.288791 0.000000 3.438834 4.650124 3.139406 2.103241 2.152096 5.049800 6.554926 5.371687 7.425615 6.883908 7.114782 4.482288 5.382833 7.588195 8.435724 4.236374 3.138569 4.060830 3.877537 3.512995 3.296290 1.078525 3.074386 6.853523 4.961993 7.585961 8.442092 7.162658 7.495706 6.480551 5.196126 4.781103 5.915446 6.169438 3.701900 8.076009 6.885956 8.433178 8.978594 8.398042 9.150628 4.166762 4.769132 4.499172 3.927310 3.571250 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700890 0.1489209 0.1381893 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= 657 1.00D-06 EigRej= 6.88D-07 NBFU= 657 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= 673 672 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37702410457 -1400.37702410 1 1.395152389747e+03 -7.693555924764e+03 2.690877394114e+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 5.0126 247.35 0.0068 0.000 88 90 0.11377 88 91 -0.30068 88 92 -0.11024 89 90 0.57442 89 91 0.10268 89 92 0.19332 -1400.19281611 2 Singlet-A 5.3703 230.87 0.0078 0.000 88 91 -0.10108 89 90 -0.19318 89 91 -0.34359 89 92 0.55308 89 93 0.14319 3 Singlet-A 5.5140 224.85 0.1328 0.000 88 90 0.24315 89 90 -0.22424 89 91 0.54296 89 92 0.26535 4 Singlet-A 5.6755 218.45 0.0011 0.000 89 91 0.10207 89 93 0.63491 89 95 0.23269 5 Singlet-A 5.8857 210.65 0.0138 0.000 85 90 0.12206 85 92 -0.12863 87 90 0.18675 88 90 0.36612 88 91 0.28308 88 92 -0.36470 88 93 -0.11893 89 93 -0.10460 89 95 0.14857 6 Singlet-A 5.9079 209.86 0.0088 0.000 88 92 0.14431 89 93 -0.23174 89 94 0.14811 89 95 0.48347 89 96 -0.20570 89 97 0.23816 89 98 0.10056 7 Singlet-A 5.9965 206.76 0.0184 0.000 87 90 0.64789 88 92 0.20589 8 Singlet-A 6.0592 204.62 0.0033 0.000 85 90 0.25599 85 91 0.19745 85 92 -0.27557 87 90 -0.11649 87 91 0.48580 87 92 -0.11401 88 90 -0.17946 9 Singlet-A 6.0894 203.61 0.0115 0.000 85 90 -0.24605 85 91 -0.17765 85 92 0.25404 86 90 0.13573 87 91 0.43701 87 92 0.18477 88 91 0.23244 10 Singlet-A 6.1654 201.10 0.0095 0.000 85 90 0.13342 85 91 0.10602 85 92 -0.11330 86 92 0.12887 87 91 -0.10476 87 92 0.52492 88 91 0.19452 88 92 0.18048 89 90 0.11014 89 94 -0.11046 89 96 0.10503 PT58244.400S Thu Sep 2 05:33:47 2021 GINC-DEPAZ02 PAULAPLA 02-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3770241 RMSD=4.101e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.1074027951 0.4346298673 1.0559391788 0 -1.3410641 0.0086600243 1.1087112239 0 -0.0545346393 -1.993792067 -0.6072097023 0 0.7158997005 -1.8253269972 0.5009095888 0 1.988134136 -2.4893415742 -1.2416405994 0 -1.8324398708 -0.2711009431 -0.1939637061 0 -3.3951414242 -0.1203063728 -0.1944010204 0 -1.3130555548 0.7418995656 -1.2894842232 0 -3.6596091267 1.21947001 -0.8975517789 0 -2.5967794698 1.2301058211 -1.9992486001 0 -4.0970830776 -0.365143971 1.1601885632 0 -1.4875827004 -1.728615278 -0.5702032816 0 -0.5088496463 1.9242733163 -0.7024786133 0 -4.0679737148 0.842967526 2.1080883133 0 -5.5460870682 -0.8261397652 0.93523823 0 0.8940582861 1.5767932392 -0.2541084963 0 0.7295035832 -2.3861574574 -1.6330812317 0 1.2774980999 1.6642433238 1.0869793964 0 1.8511732654 1.1621131589 -1.1858837637 0 2.5669274337 1.3324113694 1.4956546731 0 3.1442017792 0.8225490578 -0.7995186042 0 1.9296182029 -2.1315728405 0.0674916855 0 3.4872726782 0.905169766 0.545371575 0 -3.7664200692 -0.8947929204 -0.880047584 0 -0.6619648059 0.2238269425 -1.9996610355 0 -3.4963418189 2.0556271065 -0.2122820917 0 -4.6798660799 1.3011974981 -1.2795046433 0 -2.8825857697 0.5272334432 -2.7906256175 0 -2.4640636678 2.2070978901 -2.4704425602 0 -3.5552638401 -1.1792891976 1.6548078129 0 -1.8775623939 -1.9615760767 -1.5622179267 0 -1.9455751405 -2.4042866208 0.156331061 0 -1.0609375392 2.3653116976 0.129213934 0 -0.4391252584 2.6894822124 -1.4834857225 0 -0.4724171413 -0.4140988873 1.2176545857 0 -4.4597452539 0.558192899 3.0890450959 0 -3.053699068 1.2170518507 2.2423916368 0 -4.6970456025 1.6557985293 1.7311453953 0 -6.0454060596 -1.02198206 1.8885305414 0 -5.5905329831 -1.7433802201 0.3394820296 0 -6.1261108025 -0.0584902777 0.4120547153 0 0.3445153555 -2.5871540835 -2.6212219913 0 0.5495985445 1.9737069446 1.82799436 0 1.5858257815 1.0917077489 -2.2357363905 0 2.8505304504 1.391823256 2.53874957 0 3.8689757168 0.4800132094 -1.5263583046 0 2.7922354776 -2.0849154986 0.7131941875 Gaussian 16 2-Sep-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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF4/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_RSR CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2207.2128705755 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 -0.0637537771 0.000000 6.462736 0.000000 5.942129 2.934171 0.000000 4.969986 2.822062 1.360102 0.000000 4.853691 4.779930 2.195579 2.257427 0.000000 7.086729 1.420098 2.509857 3.064719 4.540375 0.000000 8.611885 2.435974 3.852274 4.504577 5.974002 1.569960 0.000000 6.842347 2.507941 3.087618 3.729989 4.619639 1.579904 2.505531 0.000000 9.016241 3.296483 4.837966 5.511040 6.765403 2.460769 1.536022 2.426520 0.000000 8.325946 3.567655 4.335239 5.153669 5.952285 2.469188 2.391332 1.545981 1.530835 0.000000 9.239755 2.781730 4.703019 5.072631 6.878290 2.640299 1.545180 3.870045 2.633758 3.844187 0.000000 7.128661 2.420402 1.457846 2.451932 3.620793 1.544290 2.523225 2.579005 3.676420 3.467927 3.415085 0.000000 6.070697 2.764519 3.945468 4.124034 5.099571 2.613455 3.573392 1.545746 3.234515 2.554003 4.646114 3.784047 0.000000 9.244528 3.021731 5.614957 5.708613 7.681238 3.396793 2.584968 4.375304 3.056532 4.380012 1.535869 4.521582 4.662175 0.000000 10.728511 4.290595 5.822345 6.356060 8.016828 3.921013 2.529991 5.032563 3.332032 4.640881 1.537118 4.421795 5.968304 2.519189 0.000000 4.557744 3.051572 3.711279 3.489443 4.325006 3.294256 4.613128 2.576898 4.612763 3.918119 5.539210 4.086301 1.513251 5.544388 6.975966 0.000000 5.861201 4.188058 1.349474 2.206498 1.322128 3.620508 4.921034 3.751646 5.727640 4.927027 5.931508 2.545102 4.580322 6.887626 6.957942 4.199241 0.000000 4.022572 3.098112 4.245681 3.582732 4.814534 3.880475 5.163343 3.634455 5.339589 4.972254 5.745424 4.680109 2.541813 5.503747 7.265421 1.397566 4.909661 0.000000 4.019706 4.097072 3.731799 3.613712 3.654448 4.075170 5.491034 3.193690 5.518618 4.522219 6.574064 4.458998 2.526713 6.781475 7.948067 1.398654 3.748113 2.397320 0.000000 2.730087 4.144206 4.728396 3.793037 4.736410 4.978001 6.364978 4.812481 6.671578 6.236079 6.885003 5.484223 3.826551 6.681059 8.413942 2.433081 5.195466 1.392751 2.780639 0.000000 2.728986 4.941798 4.266225 3.820865 3.535616 5.131250 6.634618 4.484832 6.816084 5.879143 7.595214 5.292868 3.816805 7.776250 9.013805 2.435057 4.101389 2.784225 1.391583 2.420956 0.000000 4.202468 4.045009 2.100254 1.324670 1.358400 4.205092 5.697969 4.540172 6.587887 6.005046 6.374589 3.499470 4.794671 6.998788 7.638279 3.863650 2.096911 3.984073 3.524978 3.800658 3.309646 0.000000 1.762643 4.943068 4.719833 3.890771 4.118681 5.498143 6.997606 5.141644 7.297858 6.602754 7.714541 5.738512 4.308677 7.715420 9.206032 2.795533 4.814954 2.398465 2.395848 1.390183 1.390415 3.446224 0.000000 9.179332 3.264007 3.880764 4.781645 5.982326 2.144757 1.098994 2.977482 2.117032 2.671304 2.133642 2.446296 4.311662 3.469827 2.543067 5.312306 4.796307 5.988236 5.990138 7.121495 7.121267 5.905278 7.608400 0.000000 6.531978 3.188958 2.688071 3.514313 3.867674 2.208055 3.293576 1.093924 3.345418 2.180850 4.704421 2.556761 2.144212 5.371949 5.794024 2.701607 2.980366 3.919651 2.803298 4.885892 4.035556 4.066612 4.915037 3.484607 0.000000 8.846493 3.252740 5.329146 5.771778 7.196930 2.860519 2.178359 2.766403 1.093348 2.164243 2.846875 4.299269 3.030290 2.679818 3.717908 4.416633 6.293321 4.962944 5.508374 6.340609 6.779539 6.859443 7.118178 3.037076 3.818888 0.000000 10.099300 4.303699 5.718621 6.485316 7.670192 3.429046 2.201963 3.412965 1.092470 2.205070 3.011384 4.457976 4.256590 3.472776 3.190766 5.674154 6.556133 6.420455 6.533191 7.760058 7.853377 7.568593 8.377898 2.411706 4.221716 1.763195 0.000000 8.868176 4.224930 4.372728 5.414595 5.934896 2.912524 2.724409 2.182414 2.160251 1.096354 4.228507 3.459070 3.456400 5.049973 4.775764 4.668890 4.782776 5.799561 5.038526 6.979807 6.354045 6.196402 7.200473 2.540400 2.376728 3.059500 2.472392 0.000000 8.538391 4.347942 5.188925 5.933090 6.587000 3.423854 3.385865 2.205967 2.208783 1.092772 4.739690 4.478199 2.651141 5.039477 5.504367 4.072641 5.656681 5.191264 4.622051 6.465746 6.013452 6.676048 6.797688 3.721185 2.720764 2.487535 2.673718 1.760574 0.000000 8.832054 2.571405 4.246792 4.471206 6.390220 2.685309 2.136974 4.169811 3.504208 4.480626 1.095924 3.086704 4.946669 2.134914 2.146130 5.571034 5.534074 5.635929 6.540738 6.619305 7.410392 5.788812 7.427862 2.559495 4.867757 3.735529 4.003465 4.809012 5.447571 0.000000 7.834940 3.362071 2.058278 3.316791 3.914705 2.175284 2.750317 2.775218 3.706282 3.300773 3.858285 1.091077 4.208604 5.112193 4.580893 4.681142 2.642363 5.488098 4.878784 6.320952 5.792338 4.144813 6.437517 2.274020 2.538704 4.536595 4.310281 2.951818 4.306588 3.711591 0.000000 7.655928 2.663602 2.080273 2.745428 4.175599 2.164714 2.727787 3.519794 4.144900 4.275441 3.129668 1.092768 4.640923 4.342648 4.007609 4.907237 3.218442 5.273257 5.379224 6.009940 6.101799 3.885793 6.373358 2.582272 3.633585 4.736199 4.823752 4.261027 5.332320 2.517369 1.775959 0.000000 6.529531 2.567429 4.533978 4.566920 5.894382 2.765923 3.425132 2.170653 3.019983 2.859695 4.211470 4.175099 1.091342 3.908419 5.563417 2.142593 5.374739 2.622421 3.414317 4.011913 4.574479 5.400852 4.794937 4.355058 3.045857 2.478652 4.026595 3.901589 2.958379 4.594921 4.716967 4.851019 0.000000 6.503615 3.836637 4.780045 5.065117 5.724534 3.516994 4.277228 2.143471 3.588282 2.655421 5.449808 4.631731 1.095618 5.429324 6.655140 2.127633 5.210584 3.256563 2.768915 4.444465 4.097985 5.590979 4.766197 4.927683 2.528943 3.371098 4.466859 3.514887 2.303726 5.875934 4.869050 5.559215 1.758561 0.000000 5.646316 0.972184 2.449528 1.979239 4.050812 1.965395 3.259223 2.885957 4.159428 4.191037 3.625452 2.440277 3.025925 3.911664 5.098202 2.827896 3.668831 2.720071 3.696013 3.516418 4.321830 3.168969 4.227479 3.934702 3.285422 4.157930 5.184657 4.770884 4.943621 3.206332 3.478047 2.693965 3.042397 4.114545 0.000000 9.781570 3.734954 6.291328 6.258347 8.343707 4.285861 3.517778 5.395083 4.119522 5.460114 2.169000 5.239594 5.643705 1.094010 2.781259 6.393546 7.608941 6.176372 7.646400 7.246547 8.544637 7.562314 8.351393 4.283172 6.358448 3.750895 4.436748 6.087604 6.132661 2.427749 5.886523 4.868074 4.855736 6.451032 4.510681 0.000000 8.283926 2.382973 5.236863 5.147689 7.162117 3.105141 2.800548 3.966076 3.197871 4.266199 2.182466 4.363527 3.955841 1.089371 3.477827 4.684732 6.505000 4.504911 5.984468 5.671187 6.915405 6.385681 6.764722 3.836338 4.970101 2.631457 3.880110 5.082951 4.851666 2.517791 5.095295 4.323619 3.123319 4.783953 3.220831 1.768582 0.000000 9.903250 3.789868 6.351403 6.552228 8.408999 3.952841 2.925275 4.627181 2.859494 4.302112 2.184069 5.201069 4.851349 1.094766 2.741233 5.933626 7.556644 6.009176 7.185538 7.274980 8.281529 7.811824 8.303768 3.766950 5.679026 2.319151 3.031510 5.001234 4.789935 3.057322 5.646337 5.151206 4.036196 5.434357 4.732403 1.762084 1.776080 0.000000 11.278301 4.878645 6.562292 6.948821 8.745792 4.759169 3.489345 5.967093 4.298650 5.663899 2.181257 5.226706 6.785809 2.726991 1.093819 7.713670 7.756425 7.841123 8.750901 8.936991 9.750733 8.255204 9.817839 3.588172 6.756590 4.514734 4.159124 5.856450 6.500278 2.506029 5.491942 4.660461 6.278047 7.521692 5.646043 2.540179 3.753505 3.002225 0.000000 10.940881 4.660402 5.621940 6.309031 7.777699 4.071294 2.781932 5.208355 3.746625 4.824297 2.191686 4.202612 6.353021 3.483583 1.094637 7.309297 6.651844 7.703279 8.133119 8.794395 9.174797 7.535074 9.458529 2.352603 5.799334 4.372932 3.566495 4.720830 5.768602 2.488092 4.177346 3.708916 6.119052 7.036369 5.360344 3.759789 4.338289 3.780141 1.768298 0.000000 11.262752 4.835960 6.453552 7.067016 8.630453 4.341437 2.798179 5.167336 3.071137 4.464420 2.184192 5.026937 6.060294 2.815153 1.095187 7.238833 7.523301 7.631301 8.226806 8.870046 9.390572 8.325333 9.662482 2.817281 5.979379 3.431468 2.608016 4.595725 5.181918 3.067553 5.056644 4.800524 5.622348 6.594409 5.721862 3.212997 3.796953 2.592492 1.764883 1.769453 0.000000 6.733334 4.846837 2.137186 3.235122 2.148091 3.999352 5.095079 3.950147 5.787438 4.858965 6.242130 2.881033 4.976222 7.321350 7.102730 4.821170 1.079369 5.718006 4.288032 6.103342 4.773146 3.154249 5.665736 4.774470 3.049747 6.489267 6.493373 4.488016 5.558390 5.956072 2.539777 3.604547 5.836704 5.454487 4.486259 8.098227 7.048020 7.897030 7.976135 6.685994 7.580495 0.000000 4.872208 2.820174 4.694278 4.027588 5.604538 3.847283 4.902647 3.834775 5.070987 5.010033 5.244792 4.858873 2.743365 4.762247 6.767092 2.147404 5.569545 1.083840 3.381751 2.142738 3.867939 4.675163 3.378879 5.847204 4.379602 4.532005 6.120140 5.933281 5.254826 5.178926 5.733333 5.309160 2.373402 3.529279 2.668079 5.356067 3.705132 5.257159 7.243749 7.330322 7.120380 6.374876 0.000000 4.865016 4.574386 3.855281 4.093299 3.738180 4.208399 5.517795 3.069409 5.414947 4.191571 6.778656 4.491555 2.726116 7.134153 8.037251 2.154228 3.632083 3.385750 1.085153 3.865718 2.136283 3.976505 3.374146 5.867760 2.421056 5.554452 6.341700 4.537977 4.207230 6.835537 4.665965 5.514957 3.770996 2.686855 4.292986 8.073838 6.449382 7.451766 8.928212 8.134470 8.234544 3.901727 4.285510 0.000000 2.865034 4.639786 5.458833 4.365718 5.486212 5.671265 6.983199 5.693261 7.363409 7.091739 7.297719 6.182390 4.698351 6.953590 8.831410 3.414975 6.014654 2.157842 3.863208 1.082593 3.399169 4.401081 2.148448 7.791073 5.856536 6.949216 8.443586 7.875175 7.348577 6.958892 7.100569 6.564221 4.696075 5.355757 4.006074 7.378204 5.914245 7.595249 9.240505 9.269187 9.338433 6.981238 2.477509 4.948259 0.000000 2.864266 5.857498 4.728475 4.400716 3.526428 5.903015 7.409581 5.194049 7.590901 6.526274 8.449255 5.872392 4.682950 8.737054 9.818803 3.416384 4.252365 3.866224 2.157014 3.399187 1.082092 3.622409 2.149074 7.785055 4.562792 7.645735 8.591739 6.869074 6.631855 8.245753 6.243825 6.705194 5.531665 4.841831 5.213131 9.522376 7.916447 9.239617 10.593036 9.894804 10.195547 4.798756 4.949855 2.467825 4.288791 0.000000 3.438834 4.650124 3.139406 2.103241 2.152096 5.049800 6.554926 5.371687 7.425615 6.883908 7.114782 4.482288 5.382833 7.588195 8.435724 4.236374 3.138569 4.060830 3.877537 3.512995 3.296290 1.078525 3.074386 6.853523 4.961993 7.585961 8.442092 7.162658 7.495706 6.480551 5.196126 4.781103 5.915446 6.169438 3.701900 8.076009 6.885956 8.433178 8.978594 8.398042 9.150628 4.166762 4.769132 4.499172 3.927310 3.571250 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700890 0.1489209 0.1381893 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= 1.05D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.63D-07 NBFU= 1117 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= 1236 1236 1236 1236 1236 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38315009045 -1400.44256390678 -0.059413816327 -1400.44241541626 0.000148490520 -1400.44288352749 -0.000468111235 -1400.44290248446 -0.000018956969 -1400.44290772322 -0.000005238762 -1400.44290846598 -0.000000742753 -1400.44290851098 -0.000000045008 -1400.44290852391 -0.000000012928 -1400.44290852397 -0.000000000058 -1400.44290852420 -0.000000000226 -1400.44290852409 0.000000000111 -1400.44290852 12 1.394881956224e+03 -7.693657299197e+03 2.691183317651e+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. PT55571.800S Thu Sep 2 06:12:26 2021 GINC-DEPAZ02 PAULAPLA 02-Sep-2021 0 Single Point ipconazole_RSR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4429085 RMSD=5.604e-09 Dipole=-1.5705202,0.0104426,-0.8783021 Quadrupole=-6.9386179,0.9051424,6.0334755,3.4101161,3.6707312,0.5668508 PG=C01 [X(C18H24Cl1N3O1)] 0 5.1074027951 0.4346298673 1.0559391788 0 -1.3410641 0.0086600243 1.1087112239 0 -0.0545346393 -1.993792067 -0.6072097023 0 0.7158997005 -1.8253269972 0.5009095888 0 1.988134136 -2.4893415742 -1.2416405994 0 -1.8324398708 -0.2711009431 -0.1939637061 0 -3.3951414242 -0.1203063728 -0.1944010204 0 -1.3130555548 0.7418995656 -1.2894842232 0 -3.6596091267 1.21947001 -0.8975517789 0 -2.5967794698 1.2301058211 -1.9992486001 0 -4.0970830776 -0.365143971 1.1601885632 0 -1.4875827004 -1.728615278 -0.5702032816 0 -0.5088496463 1.9242733163 -0.7024786133 0 -4.0679737148 0.842967526 2.1080883133 0 -5.5460870682 -0.8261397652 0.93523823 0 0.8940582861 1.5767932392 -0.2541084963 0 0.7295035832 -2.3861574574 -1.6330812317 0 1.2774980999 1.6642433238 1.0869793964 0 1.8511732654 1.1621131589 -1.1858837637 0 2.5669274337 1.3324113694 1.4956546731 0 3.1442017792 0.8225490578 -0.7995186042 0 1.9296182029 -2.1315728405 0.0674916855 0 3.4872726782 0.905169766 0.545371575 0 -3.7664200692 -0.8947929204 -0.880047584 0 -0.6619648059 0.2238269425 -1.9996610355 0 -3.4963418189 2.0556271065 -0.2122820917 0 -4.6798660799 1.3011974981 -1.2795046433 0 -2.8825857697 0.5272334432 -2.7906256175 0 -2.4640636678 2.2070978901 -2.4704425602 0 -3.5552638401 -1.1792891976 1.6548078129 0 -1.8775623939 -1.9615760767 -1.5622179267 0 -1.9455751405 -2.4042866208 0.156331061 0 -1.0609375392 2.3653116976 0.129213934 0 -0.4391252584 2.6894822124 -1.4834857225 0 -0.4724171413 -0.4140988873 1.2176545857 0 -4.4597452539 0.558192899 3.0890450959 0 -3.053699068 1.2170518507 2.2423916368 0 -4.6970456025 1.6557985293 1.7311453953 0 -6.0454060596 -1.02198206 1.8885305414 0 -5.5905329831 -1.7433802201 0.3394820296 0 -6.1261108025 -0.0584902777 0.4120547153 0 0.3445153555 -2.5871540835 -2.6212219913 0 0.5495985445 1.9737069446 1.82799436 0 1.5858257815 1.0917077489 -2.2357363905 0 2.8505304504 1.391823256 2.53874957 0 3.8689757168 0.4800132094 -1.5263583046 0 2.7922354776 -2.0849154986 0.7131941875