Gaussian 16 GINC-BELVIS6 PAULAPLA Optimization ipconazole_RRS CONF8 gas EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8893,1.2843,1.8822;-.9211,.0934,1.1667;-.5346,-1.9713,-.8156;-.1152,-2.2889,-2.0451;1.2396,-3.194,-.507;-1.7037,.1262,.0008;-3.1401,.6143,.3264;-1.2703,1.227,-.9933;-3.6951,1.0462,-1.0448;-2.4721,1.3638,-1.9251;-4.0928,-.2977,1.1082;-1.7926,-1.2875,-.6061;.0642,1.112,-1.7289;-3.5323,-.7524,2.4535;-5.4229,.4217,1.3328;1.2771,1.1597,-.8337;.2827,-2.5276,.0908;2.2182,.1364,-.8422;1.4957,2.2355,.0279;3.3291,.1629,-.0123;2.6017,2.2823,.8599;.951,-3.0175,-1.8114;3.514,1.2383,.838;-2.9927,1.5127,.9398;-1.2297,2.1393,-.3836;-4.357,1.9063,-.9484;-4.2983,.2473,-1.4846;-2.3891,.6644,-2.7612;-2.519,2.3598,-2.3668;-4.3105,-1.1873,.5035;-2.298,-1.2821,-1.5704;-2.3864,-1.9151,.0588;.1156,1.9523,-2.43;.0882,.2111,-2.3444;-.0029,.2753,.9423;-3.2862,.1051,3.0827;-4.2708,-1.3535,2.9869;-2.6269,-1.3486,2.3608;-6.1085,-.2024,1.9076;-5.9237,.6769,.3989;-5.2738,1.3467,1.8949;.1389,-2.4282,1.1547;2.0878,-.7018,-1.5124;.7924,3.0587,.0547;4.0379,-.6527,-.0278;2.7537,3.1236,1.5217;1.5364,-3.4409,-2.6128; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616112/Gau-15518.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616112/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF8/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_RRS CONF8 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 1.7274 1.4046 0.9626 1.3373 1.4471 1.3413 1.3123 1.3104 1.3476 1.5516 1.5453 1.541 1.5411 1.5331 1.0978 1.5268 1.5282 1.098 1.54 1.0895 1.0934 1.0933 1.0906 1.5267 1.5288 1.0975 1.0887 1.0902 1.5083 1.0955 1.0913 1.0916 1.0914 1.088 1.0908 1.09 1.0926 1.3903 1.3955 1.0782 1.3868 1.0811 1.3847 1.0831 1.3834 1.0807 1.3866 1.0811 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.4882 121.1975 109.3735 128.8911 102.8777 102.6221 110.4236 113.2224 109.7339 99.819 108.5348 114.6029 103.5839 119.6787 104.5071 113.3659 108.4274 106.5788 103.6305 120.0666 104.1845 113.5994 107.0733 107.3046 106.2816 111.1803 110.601 111.7275 111.028 106.1007 104.9386 110.4674 111.2764 111.4406 112.69 106.1252 113.4769 109.6138 108.9336 109.2763 108.4797 106.8409 116.1311 106.1158 106.8406 111.7853 108.625 106.8654 114.4657 106.9399 110.6575 108.5346 110.0674 105.737 110.8969 110.2576 113.1787 107.6673 106.9785 107.6313 110.7951 112.5846 110.8037 107.2652 107.3991 107.7697 121.162 121.1196 117.7179 110.3412 123.1852 126.4714 121.6316 119.524 118.8441 121.4781 119.9633 118.5585 119.3236 120.1578 120.5175 119.3742 120.4241 120.2016 114.782 121.7574 123.4593 119.9116 119.621 120.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -148.8574 -37.8931 91.5425 -172.848 -0.5499 -115.7572 9.135 122.8996 73.5911 -161.5167 -47.7521 0.6164 -178.8655 172.1468 -7.3351 0.326 179.9176 -0.3847 179.0761 0.0293 -179.5545 161.4972 -71.1065 48.0171 42.0612 169.4575 -71.4189 -78.181 49.2153 168.3389 -163.0512 68.8975 -51.157 -45.6882 -173.7395 66.2059 70.0378 -58.0135 -178.0681 -51.6846 -173.6245 68.7038 -172.4338 65.6263 -52.0453 76.9966 -44.9433 -162.6149 -23.4274 -145.2148 97.1793 -154.6725 83.54 -34.0658 87.1912 -34.5963 -152.2021 55.9789 178.4493 -64.974 178.7099 -58.8196 57.7571 -62.0876 60.3829 176.9596 31.7886 -88.4363 153.952 163.7411 43.5162 -74.0955 -77.9815 161.7936 44.1819 -64.3244 175.4331 60.7348 172.3045 52.0619 -62.6363 54.1604 -66.0821 179.2196 -5.0145 114.5623 -126.254 116.4235 -123.9997 -4.8159 -125.3453 -5.7685 113.4153 57.887 177.043 -62.3442 -64.77 54.386 174.9987 179.0948 -61.7492 58.8636 -178.7304 61.15 -59.6222 -53.7941 -173.9137 65.3141 63.3806 -56.739 -177.5113 123.9664 -56.295 -116.6818 63.0568 -1.4031 178.3355 -179.2608 0.9391 0.992 -178.8082 179.5341 -0.5431 -0.7186 179.2042 -0.5569 179.0691 179.2445 -1.1294 0.0162 -179.9198 -179.9077 0.1564 179.7817 -0.1821 0.157 -179.8067 -179.518 0.4459 0.4181 -179.6181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2186.2873290523 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= 1.37D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.84D-07 NBFU= 655 Berny optimization. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00304 0.00357 0.00393 0.00463 0.00506 0.00781 0.01192 0.01284 0.01536 0.01625 0.01723 0.02036 0.02176 0.02230 0.02242 0.02259 0.02279 0.02281 0.02284 0.02287 0.02296 0.02554 0.02602 0.02735 0.03153 0.03557 0.03708 0.03859 0.04047 0.04227 0.04605 0.04882 0.04948 0.05128 0.05227 0.05306 0.05403 0.05411 0.05459 0.05514 0.05631 0.05656 0.05773 0.05808 0.06766 0.07146 0.07242 0.07300 0.07396 0.07986 0.09539 0.10094 0.10396 0.11007 0.13090 0.13324 0.15022 0.15558 0.15822 0.15975 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16014 0.16038 0.16095 0.16342 0.17062 0.17746 0.18320 0.20274 0.20525 0.21626 0.21960 0.22287 0.23285 0.23560 0.24123 0.24532 0.25003 0.25912 0.26277 0.26867 0.27310 0.28518 0.28950 0.29222 0.29567 0.30141 0.30644 0.31245 0.32282 0.32803 0.33908 0.33946 0.34070 0.34180 0.34427 0.34431 0.34515 0.34631 0.34663 0.34737 0.34753 0.34848 0.34857 0.34901 0.34964 0.35026 0.35604 0.35632 0.35861 0.35911 0.36000 0.36168 0.36325 0.38890 0.40730 0.43110 0.43326 0.46889 0.47726 0.47970 0.48577 0.49377 0.53178 0.54968 0.56625 0.60458 0.64660 0.78059 -6.52974281e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.32498 2.69996 1.82292 2.56989 2.75861 2.55440 2.50244 2.49977 2.57210 2.94960 2.93485 2.92557 2.93246 2.91291 2.07326 2.90387 2.90600 2.07296 2.93133 2.06116 2.06847 2.06819 2.06397 2.90201 2.90674 2.07566 2.05719 2.05738 2.86606 2.07255 2.06198 2.06793 2.06729 2.05989 2.06644 2.06417 2.07037 2.64088 2.65060 2.03730 2.63510 2.04351 2.62885 2.05016 2.62536 2.04535 2.63249 2.04567 2.03971 1.89950 2.11769 1.90770 2.24754 1.79167 1.79337 1.91780 1.96693 1.90369 1.74959 1.90526 2.01367 1.80677 2.08249 1.81192 1.98867 1.89897 1.86238 1.80873 2.09153 1.80694 1.99135 1.87664 1.87147 1.85526 1.93795 1.92328 1.95396 1.93588 1.85871 1.83389 1.92226 1.93911 1.94147 1.96906 1.85938 1.97051 1.92204 1.89280 1.91458 1.89481 1.86583 2.02661 1.85356 1.86109 1.94472 1.88881 1.88288 1.99088 1.86475 1.92806 1.89374 1.92415 1.85608 1.92703 1.92592 1.96491 1.88543 1.86353 1.89427 1.92946 1.96019 1.92917 1.87927 1.87860 1.88431 2.11851 2.10737 2.05731 1.92713 2.13785 2.21816 2.12143 2.08858 2.07318 2.12001 2.09058 2.07260 2.07845 2.10293 2.10178 2.07889 2.10896 2.09534 2.00482 2.12356 2.15480 2.08870 2.08435 2.11013 -2.58608 -0.65104 1.60918 -3.01162 -0.01067 -2.01357 0.15896 2.16375 1.29854 -2.81212 -0.80732 0.01313 -3.13758 3.00053 -0.15018 0.00515 -3.13793 -0.00924 -3.14119 0.00240 -3.13768 2.80162 -1.24999 0.81876 0.72753 2.95911 -1.25533 -1.39461 0.83697 2.90571 -2.82667 1.21265 -0.86929 -0.78890 -3.03277 1.16848 1.25417 -0.98969 -3.07163 -0.90680 -3.03168 1.18413 -3.00247 1.15584 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-0.00018 -0.00016 -0.00017 -0.00020 -0.00019 -0.00020 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00010 -0.00010 -0.00010 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 3.32496 2.69989 1.82291 2.56984 2.75859 2.55439 2.50246 2.49977 2.57208 2.94961 2.93485 2.92558 2.93246 2.91291 2.07326 2.90387 2.90599 2.07296 2.93136 2.06116 2.06847 2.06819 2.06397 2.90202 2.90675 2.07566 2.05719 2.05738 2.86606 2.07255 2.06198 2.06792 2.06729 2.05989 2.06644 2.06418 2.07037 2.64088 2.65061 2.03730 2.63511 2.04352 2.62885 2.05016 2.62536 2.04536 2.63251 2.04567 2.03972 1.89950 2.11775 1.90770 2.24752 1.79168 1.79338 1.91783 1.96696 1.90367 1.74962 1.90517 2.01369 1.80678 2.08248 1.81194 1.98866 1.89897 1.86238 1.80874 2.09152 1.80693 1.99138 1.87664 1.87144 1.85528 1.93795 1.92328 1.95396 1.93589 1.85870 1.83389 1.92226 1.93911 1.94148 1.96906 1.85938 1.97051 1.92201 1.89279 1.91460 1.89482 1.86583 2.02663 1.85359 1.86110 1.94471 1.88874 1.88290 1.99088 1.86474 1.92805 1.89373 1.92417 1.85608 1.92703 1.92592 1.96492 1.88544 1.86352 1.89425 1.92946 1.96020 1.92916 1.87927 1.87861 1.88431 2.11850 2.10738 2.05730 1.92713 2.13785 2.21817 2.12144 2.08857 2.07318 2.12001 2.09057 2.07261 2.07846 2.10293 2.10178 2.07889 2.10896 2.09533 2.00481 2.12356 2.15482 2.08871 2.08435 2.11012 -2.58646 -0.65136 1.60891 -3.01167 -0.01054 -2.01318 0.15938 2.16422 1.29872 -2.81191 -0.80707 0.01319 -3.13760 3.00080 -0.14999 0.00486 -3.13792 -0.00946 -3.14133 0.00273 -3.13765 2.80161 -1.25001 0.81873 0.72746 2.95902 -1.25542 -1.39467 0.83689 2.90564 -2.82670 1.21257 -0.86932 -0.78887 -3.03278 1.16852 1.25412 -0.98979 -3.07168 -0.90701 -3.03195 1.18389 -3.00265 1.15559 -0.91176 1.32729 -0.79765 -2.86500 -0.40479 -2.53394 1.69412 -2.69346 1.46059 -0.59454 1.51435 -0.61479 -2.66992 0.97597 3.12256 -1.12453 3.12045 -1.01615 1.01995 -1.06665 1.07993 3.11603 0.54650 -1.54598 2.68116 2.85054 0.75806 -1.29799 -1.35957 2.83113 0.77509 -1.17030 3.02038 1.00858 2.95472 0.86221 -1.14960 0.87869 -1.21381 3.05756 -0.08474 1.99493 -2.19988 2.03419 -2.16933 -0.08095 -2.17548 -0.09581 1.99257 1.04923 3.13233 -1.03160 -1.10147 0.98162 3.10088 -3.13461 -1.05152 1.06774 -3.12263 1.06117 -1.04442 -0.94363 -3.04300 1.13458 1.10770 -0.99168 -3.09728 2.07704 -1.06154 -2.13001 1.01459 -0.10389 3.04071 -3.12022 0.02287 0.01845 -3.12165 3.12512 -0.01698 -0.01357 3.12752 -0.00924 3.12671 3.13088 -0.01636 -0.00039 -3.14125 -3.14148 0.00084 3.13734 -0.00543 0.00139 -3.14138 -3.13263 0.01014 0.00823 -3.13219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.000815 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.092061e-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 1.7595 1.4288 0.9646 1.3599 1.4598 1.3517 1.3242 1.3228 1.3611 1.5609 1.5531 1.5481 1.5518 1.5414 1.0971 1.5367 1.5378 1.097 1.5512 1.0907 1.0946 1.0944 1.0922 1.5357 1.5382 1.0984 1.0886 1.0887 1.5167 1.0967 1.0912 1.0943 1.094 1.09 1.0935 1.0923 1.0956 1.3975 1.4026 1.0781 1.3944 1.0814 1.3911 1.0849 1.3893 1.0824 1.3931 1.0825 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.8333 121.3345 109.3032 128.7748 102.655 102.7527 109.8816 112.6967 109.0732 100.2444 109.1634 115.3745 103.5205 119.318 103.8153 113.9423 108.8027 106.7068 103.6325 119.8356 103.5299 114.0961 107.5235 107.2274 106.2986 111.0364 110.196 111.9534 110.918 106.4964 105.0744 110.1375 111.1028 111.2378 112.819 106.5344 112.9019 110.1246 108.4496 109.6972 108.5645 106.9039 116.1165 106.2009 106.6328 111.4244 108.2211 107.8811 114.0689 106.8421 110.4697 108.5034 110.2456 106.3455 110.4107 110.3469 112.581 108.0271 106.7724 108.5336 110.5502 112.3109 110.5331 107.6742 107.6361 107.963 121.3814 120.7434 117.8749 110.4163 122.4899 127.0914 121.5491 119.6666 118.7842 121.4674 119.7813 118.7513 119.0866 120.4892 120.4234 119.1113 120.8344 120.0542 114.8679 121.671 123.4611 119.6736 119.4246 120.9018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -148.1716 -37.3019 92.1994 -172.5532 -0.6113 -115.3691 9.1075 123.9736 74.401 -161.1224 -46.2563 0.7523 -179.7703 171.9179 -8.6046 0.2948 -179.79 -0.5295 -179.977 0.1378 -179.7757 160.5209 -71.6191 46.9112 41.6844 169.5444 -71.9253 -79.9051 47.9549 166.4852 -161.9563 69.4796 -49.8065 -45.2008 -173.7649 66.949 71.8588 -56.7053 -175.9915 -51.9559 -173.7026 67.8458 -172.0286 66.2247 -52.227 76.0577 -45.689 -164.1406 -23.197 -145.1871 97.0617 -154.3289 83.681 -34.0702 86.7601 -35.23 -152.9812 55.9058 178.8953 -64.4442 178.776 -58.2345 58.426 -61.1268 61.8627 178.5232 31.3122 -88.578 153.6195 163.323 43.4328 -74.3697 -77.8975 162.2123 44.4098 -67.0553 173.0522 57.7838 169.2927 49.4002 -65.8682 50.345 -69.5474 175.1842 -4.853 114.3035 -126.0418 116.5523 -124.2912 -4.6366 -124.6432 -5.4867 114.168 60.1275 179.4789 -59.0959 -63.0995 56.252 177.6772 -179.5883 -60.2368 61.1883 -178.9065 60.808 -59.8338 -54.0586 -174.3441 65.0141 63.472 -56.8135 -177.4552 119.0064 -60.822 -122.0397 58.1319 -5.952 174.2196 -178.7753 1.3113 1.0579 -178.8556 179.0563 -0.9743 -0.778 179.1914 -0.5295 179.1467 179.3847 -0.9391 -0.023 -179.9813 -179.9927 0.049 179.7566 -0.3119 0.0801 -179.9884 -179.4865 0.5819 0.4722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0626019411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 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5.644619 6.542858 4.678723 3.838539 2.793396 5.665853 4.350712 2.718772 4.682367 4.841191 3.165981 6.683358 6.878708 6.656532 0.000000 4.865543 3.957370 2.883929 2.740671 2.699713 4.071479 5.621006 3.876611 6.049078 5.052133 6.623125 3.938165 2.745678 6.711986 8.036577 2.149030 2.866137 1.081381 3.383826 2.136816 3.863943 2.565444 3.374035 5.962116 4.448513 6.969308 6.451262 4.911191 5.648157 6.622753 4.383562 4.771956 3.501771 2.380806 3.214537 6.977249 7.622914 5.909408 8.799493 8.305500 8.293528 3.531276 0.000000 4.864864 3.821483 5.405593 5.907338 6.435585 4.013660 4.798050 3.017507 5.118335 4.188117 6.211292 5.246090 2.740863 6.462637 7.069692 2.157786 5.775543 3.387080 1.084896 3.868266 2.136385 6.459813 3.378303 4.350704 2.337549 5.433327 6.091219 4.871918 4.105209 6.819345 5.679862 6.063267 2.740292 3.789849 3.233509 6.133258 7.553346 6.199214 8.063413 7.297413 6.775547 5.818530 4.289206 0.000000 2.870854 5.046852 4.812520 4.953653 3.812418 5.749536 7.245725 5.698995 7.980957 7.102588 8.144741 5.872395 4.696539 7.829847 9.557949 3.415274 4.152495 2.155800 3.865808 1.082355 3.401234 4.345071 2.150463 7.325203 5.903961 8.811316 8.523200 7.176641 7.614160 8.321600 6.562884 6.488311 5.347359 4.698469 4.152939 7.869673 8.701138 6.932005 10.259225 10.023006 9.643238 4.340355 2.464387 4.950609 0.000000 2.862265 4.956046 6.647161 7.211071 6.983218 5.720622 6.641307 5.159547 7.310709 6.521779 7.829939 6.830049 4.693973 7.636255 8.777201 3.419352 6.520893 3.865180 2.156580 3.398279 1.082521 7.354817 2.150099 6.100452 4.538080 7.664106 8.264211 7.153845 6.554523 8.494459 7.500303 7.503069 4.878565 5.547488 4.180574 7.152020 8.660181 7.199426 9.653197 9.219712 8.390518 6.355795 4.946385 2.467922 4.291242 0.000000 7.485557 5.763137 3.135845 2.102277 2.153531 5.522310 6.910244 5.726747 7.153357 6.377597 7.494152 4.481600 4.891070 7.670878 8.949317 4.996342 3.139039 4.111876 6.343632 4.889604 6.887612 1.079370 6.253184 7.633540 6.640713 8.217221 7.083974 5.778790 7.166556 7.041000 4.562684 5.022093 5.589591 3.946101 5.400330 8.306118 8.313180 6.805988 9.503276 9.111495 9.534117 4.168848 3.036932 7.138188 4.662398 7.968722 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3134,-1.3348,-1.1474;-.6664,-.6277,-1.0356;-.6704,2.1358,-.149;-.3613,3.027,.8305;.9576,3.3542,-.9794;-1.521,-.263,.0498;-2.8595,-1.0614,-.0371;-.9915,-.7601,1.4226;-3.4339,-.9641,1.4012;-2.2262,-.688,2.3346;-3.8762,-.7123,-1.1418;-1.8268,1.2523,-.0342;.2739,-.1302,2.0281;-3.2749,-.7872,-2.5528;-5.0984,-1.6416,-1.049;1.5431,-.4228,1.2509;.1226,2.3571,-1.2211;2.3042,.6046,.6868;1.9874,-1.7413,1.0737;3.4578,.3379,-.0497;3.1386,-2.0283,.3474;.62,3.7291,.2848;3.8636,-.9804,-.2156;-2.5372,-2.094,-.22;-.7735,-1.8204,1.2449;-3.9603,-1.8792,1.6753;-4.1674,-.1538,1.4611;-2.2982,.3029,2.7936;-2.1518,-1.4057,3.1545;-4.2388,.3102,-.97;-2.385,1.5941,.8357;-2.4414,1.4272,-.9156;.3817,-.5424,3.0386;.1443,.9466,2.1479;.251,-.5643,-.7444;-2.9099,-1.798,-2.7589;-4.0326,-.5414,-3.3027;-2.4275,-.1141,-2.6829;-5.8158,-1.4126,-1.8419;-5.6191,-1.5478,-.0934;-4.7955,-2.6878,-1.1675;.054,1.7707,-2.1231;1.9984,1.633,.8214;1.4274,-2.5619,1.5097;4.0269,1.1462,-.4906;3.4721,-3.0498,.2168;1.1034,4.5351,.8157; 0.3526715 0.1517892 0.1340135 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= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.44D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.41D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 -1.30818017e+00 -7.14581098e-01 7.76529243e-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 0.011689765 0.000311812 0.008845547 0.005074900 -0.000954831 0.011968528 -0.007525335 0.006453369 0.007170524 -0.004740420 0.003226690 -0.018419366 0.012164739 -0.007799340 0.004343537 -0.005655310 0.000841751 -0.007818297 -0.001972828 0.001475233 0.002868375 0.001832685 0.003843103 -0.001006797 -0.005089476 0.001597547 -0.002688243 -0.000785803 0.002128870 -0.005089647 -0.000830668 -0.001625585 0.000187253 -0.007258492 -0.002895775 -0.000046830 0.000854101 -0.000836284 -0.003811631 0.001577013 -0.002541721 0.003358085 -0.004721656 0.001159053 -0.000030899 -0.001478383 -0.000019038 -0.001521088 -0.002200953 0.000961890 0.017181074 -0.000307662 -0.004624634 -0.003467935 -0.002919668 0.004403108 0.000197679 0.002880063 -0.004718076 -0.001323845 -0.000589216 0.004908080 0.002767930 0.010745475 -0.007895679 -0.011729136 -0.005016605 -0.000215870 -0.003514479 0.001089936 -0.000649461 0.000438704 0.000337854 -0.001188889 0.000781837 -0.000620110 0.000700847 0.000385475 -0.000365382 -0.001018439 -0.000039519 0.000342364 -0.000820105 -0.000433529 0.000261345 0.001277321 -0.000436987 0.000330661 -0.000371062 -0.000783381 0.000466761 0.000703214 0.000035522 0.000847431 0.000777821 0.000825135 -0.000099973 0.001222260 -0.000588343 -0.000419583 -0.000676025 0.000482347 0.001664797 0.000317162 -0.000370210 0.000668635 0.001646725 0.000517685 -0.001591432 -0.000930018 0.000839419 0.002243380 0.000113150 -0.001148864 -0.001015775 -0.001292846 0.001119988 -0.000498708 0.000413337 -0.001462264 0.000617097 0.001692645 0.001063769 -0.000802743 0.001188637 -0.000226095 -0.000431090 -0.000986453 -0.000129981 -0.000816054 0.000735884 -0.000034155 0.001152923 -0.000776291 0.000364351 0.000615948 0.000749964 0.000868768 0.000295452 -0.000013051 -0.000490010 0.018419366 0.004028820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37334687649 -1400.37335315523 -0.000006278735 -1400.37335309726 0.000000057972 -1400.37335324490 -0.000000147647 -1400.37335324850 -0.000000003594 -1400.37335325032 -0.000000001819 -1400.37335325040 -0.000000000088 -1400.37335325036 0.000000000041 -1400.37335325022 0.000000000148 -1400.37335325038 -0.000000000164 -1400.37335325 10 1.395141788605e+03 -7.619374618387e+03 2.653450480192e+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) PT170960.700S 2021-08-31T06:56:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.390259 -0.276659 0.102688 -0.061234 -0.092035 -0.013204 0.300095 0.006100 -0.458120 -0.487751 0.231407 -0.831286 -0.382351 -0.545823 -0.556966 0.320955 -0.069284 -0.106413 -0.550825 -0.717052 -0.574141 -0.175710 0.637042 0.160237 0.168314 0.157476 0.165066 0.168272 0.152070 0.130048 0.197286 0.197508 0.158590 0.176881 0.370781 0.149536 0.135409 0.151375 0.139378 0.142348 0.142285 0.157738 0.137231 0.120154 0.150036 0.145721 0.136568 -0.00000 -101.55602 -19.13496 -14.41151 -14.34915 -14.31399 -10.24944 -10.24561 -10.24458 -10.23143 -10.22706 -10.19983 -10.19656 -10.19441 -10.19380 -10.19207 -10.19000 -10.18559 -10.18546 -10.18524 -10.18080 -10.17972 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2.61566 2.62465 2.63867 2.64809 2.66250 2.67368 2.67414 2.67864 2.68947 2.69595 2.69751 2.70894 2.71452 2.72609 2.73145 2.74135 2.74903 2.75913 2.76416 2.76992 2.78112 2.79010 2.79709 2.80216 2.81265 2.82296 2.83837 2.84917 2.86099 2.86675 2.87329 2.88477 2.88933 2.90441 2.91283 2.92143 2.92522 2.93141 2.94555 2.95797 2.96711 2.97761 2.98310 2.99724 3.02130 3.03144 3.04701 3.05230 3.06751 3.09042 3.09727 3.10663 3.13871 3.15728 3.16326 3.16707 3.17359 3.18590 3.19474 3.20934 3.21678 3.22146 3.26867 3.28974 3.30689 3.35051 3.37501 3.40365 3.44657 3.48392 3.52559 3.53580 3.54796 3.56336 3.57750 3.60250 3.65439 3.66525 3.67682 3.70122 3.78730 3.80329 3.80878 3.82107 3.82734 3.84109 3.84756 3.87678 3.91368 3.91701 3.95283 3.97234 3.99068 4.00483 4.02728 4.05752 4.07352 4.14255 4.14789 4.15256 4.17060 4.20915 4.23157 4.29014 4.31902 4.33703 4.39920 4.43872 4.47599 4.65963 4.81467 4.83421 5.10600 5.20328 5.43909 5.48209 5.73013 9.78361 23.57652 23.74920 23.83552 23.84545 23.88856 23.90143 23.90650 23.92956 23.94778 23.95866 23.96089 23.96912 23.97325 23.98452 24.00004 24.06387 24.09178 24.17010 25.84023 26.12502 26.59227 35.49656 35.53718 35.68960 49.98967 215.77561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.399509 -0.281192 0.100902 -0.069844 -0.089051 -0.012803 0.271295 0.080455 -0.479128 -0.492805 0.233279 -0.825461 -0.532557 -0.547696 -0.555766 0.429444 -0.088858 -0.103174 -0.561200 -0.713600 -0.514183 -0.165884 0.571931 0.161782 0.170399 0.158261 0.164548 0.168858 0.152675 0.129984 0.196681 0.200125 0.159408 0.184597 0.367067 0.149337 0.136734 0.155250 0.140534 0.142716 0.143047 0.162798 0.137478 0.122431 0.152997 0.147644 0.141035 -0.00000 -1.36566982e+00 -7.36704909e-01 7.93022756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4712 -1.8725 2.0157 4.4293 -152.6859 -150.9095 -149.8423 0.3349 3.2898 -1.7072 -1.5400 0.2364 1.3036 0.3349 3.2898 -1.7072 -64.6898 -38.4076 -7.3299 8.1271 14.7146 2.9853 -7.1053 -7.9100 21.3252 12.9212 -7913.6104 -2648.8094 -1587.8988 30.2726 -11.8640 -34.2103 83.6628 -31.2813 -9.7678 -1711.1002 -1555.9943 -744.3713 -0.2585 49.0101 -10.7944 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1400.3733533 2.057E-9 8.224E-6 -1.0565307,1.5289258,-0.4723951,0.621888,-2.1987166,-1.3176435 C01 [X(C18H24Cl1N3O1)] -1.454881 0.837291 -0.4679084 0.000002374 0.000001090 0.000001318 -0.000002449 0.000004272 -0.000009747 -0.000000703 -0.000003365 -0.000010970 0.000020245 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9054,1.3757,1.9411;-.9202,.0584,1.1684;-.5446,-1.9989,-.844;-.1167,-2.3154,-2.0954;1.2365,-3.2477,-.5392;-1.7176,.112,-.016;-3.1531,.6159,.3329;-1.2629,1.2291,-.9944;-3.7101,1.0984,-1.0327;-2.4768,1.4182,-1.9175;-4.111,-.3111,1.107;-1.8117,-1.3073,-.6272;.0766,1.0964,-1.7379;-3.5243,-.798,2.44;-5.4496,.4033,1.3598;1.2942,1.1672,-.8364;.2724,-2.5741,.0664;2.19,.0992,-.7381;1.553,2.3129,-.0697;3.2967,.1507,.1086;2.6544,2.3867,.7768;.9524,-3.0596,-1.8569;3.5173,1.2964,.8628;-2.9758,1.4903,.9714;-1.1928,2.1176,-.3548;-4.3577,1.9669,-.9066;-4.3251,.3156,-1.4878;-2.4122,.7346,-2.7697;-2.5027,2.4288,-2.331;-4.3295,-1.1864,.4805;-2.3184,-1.2925,-1.5906;-2.3955,-1.9306,.048;.1256,1.925,-2.4548;.0964,.1786,-2.3277;-.003,.2451,.935;-3.3017,.0521,3.0922;-4.2401,-1.4433,2.9575;-2.5921,-1.348,2.311;-6.1278,-.2413,1.9256;-5.9534,.6808,.4312;-5.2934,1.3161,1.9453;.1246,-2.4638,1.1286;2.0286,-.7911,-1.3304;.8849,3.1654,-.1323;3.9721,-.692,.1817;2.8442,3.276,1.3642;1.5416,-3.4784,-2.6585; Gaussian 16 GINC-BELVIS6 PAULAPLA Optimization ipconazole_RRS CONF8 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9054,1.3757,1.9411;-.9202,.0584,1.1684;-.5446,-1.9989,-.844;-.1167,-2.3154,-2.0954;1.2365,-3.2477,-.5392;-1.7176,.112,-.016;-3.1531,.6159,.3329;-1.2629,1.2291,-.9944;-3.7101,1.0984,-1.0327;-2.4768,1.4182,-1.9175;-4.111,-.3111,1.107;-1.8117,-1.3073,-.6272;.0766,1.0964,-1.7379;-3.5243,-.798,2.44;-5.4496,.4033,1.3598;1.2942,1.1672,-.8364;.2724,-2.5741,.0664;2.19,.0992,-.7381;1.553,2.3129,-.0697;3.2967,.1507,.1086;2.6544,2.3867,.7768;.9524,-3.0596,-1.8569;3.5173,1.2964,.8628;-2.9758,1.4903,.9714;-1.1928,2.1176,-.3548;-4.3577,1.9669,-.9066;-4.3251,.3156,-1.4878;-2.4122,.7346,-2.7697;-2.5027,2.4288,-2.331;-4.3295,-1.1864,.4805;-2.3184,-1.2925,-1.5906;-2.3955,-1.9306,.048;.1256,1.925,-2.4548;.0964,.1786,-2.3277;-.003,.2451,.935;-3.3017,.0521,3.0922;-4.2401,-1.4433,2.9575;-2.5921,-1.348,2.311;-6.1278,-.2413,1.9256;-5.9534,.6808,.4312;-5.2934,1.3161,1.9453;.1246,-2.4638,1.1286;2.0286,-.7911,-1.3304;.8849,3.1654,-.1323;3.9721,-.692,.1817;2.8442,3.276,1.3642;1.5416,-3.4784,-2.6585; Optimization ipconazole_RRS CONF8 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_RRS/gas/CONF8/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 1.7595 1.4288 0.9646 1.3599 1.4598 1.3517 1.3242 1.3228 1.3611 1.5609 1.5531 1.5481 1.5518 1.5414 1.0971 1.5367 1.5378 1.097 1.5512 1.0907 1.0946 1.0944 1.0922 1.5357 1.5382 1.0984 1.0886 1.0887 1.5167 1.0967 1.0912 1.0943 1.094 1.09 1.0935 1.0923 1.0956 1.3975 1.4026 1.0781 1.3944 1.0814 1.3911 1.0849 1.3893 1.0824 1.3931 1.0825 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.8333 121.3345 109.3032 128.7748 102.655 102.7527 109.8816 112.6967 109.0732 100.2444 109.1634 115.3745 103.5205 119.318 103.8153 113.9423 108.8027 106.7068 103.6325 119.8356 103.5299 114.0961 107.5235 107.2274 106.2986 111.0364 110.196 111.9534 110.918 106.4964 105.0744 110.1375 111.1028 111.2378 112.819 106.5344 112.9019 110.1246 108.4496 109.6972 108.5645 106.9039 116.1165 106.2009 106.6328 111.4244 108.2211 107.8811 114.0689 106.8421 110.4697 108.5034 110.2456 106.3455 110.4107 110.3469 112.581 108.0271 106.7724 108.5336 110.5502 112.3109 110.5331 107.6742 107.6361 107.963 121.3814 120.7434 117.8749 110.4163 122.4899 127.0914 121.5491 119.6666 118.7842 121.4674 119.7813 118.7513 119.0866 120.4892 120.4234 119.1113 120.8344 120.0542 114.8679 121.671 123.4611 119.6736 119.4246 120.9018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -148.1716 -37.3019 92.1994 -172.5532 -0.6113 -115.3691 9.1075 123.9736 74.401 -161.1224 -46.2563 0.7523 -179.7703 171.9179 -8.6046 0.2948 -179.79 -0.5295 -179.977 0.1378 -179.7757 160.5209 -71.6191 46.9112 41.6844 169.5444 -71.9253 -79.9051 47.9549 166.4852 -161.9563 69.4796 -49.8065 -45.2008 -173.7649 66.949 71.8588 -56.7053 -175.9915 -51.9559 -173.7026 67.8458 -172.0286 66.2247 -52.227 76.0577 -45.689 -164.1406 -23.197 -145.1871 97.0617 -154.3289 83.681 -34.0702 86.7601 -35.23 -152.9812 55.9058 178.8953 -64.4442 178.776 -58.2345 58.426 -61.1268 61.8627 178.5232 31.3122 -88.578 153.6195 163.323 43.4328 -74.3697 -77.8975 162.2123 44.4098 -67.0553 173.0522 57.7838 169.2927 49.4002 -65.8682 50.345 -69.5474 175.1842 -4.853 114.3035 -126.0418 116.5523 -124.2912 -4.6366 -124.6432 -5.4867 114.168 60.1275 179.4789 -59.0959 -63.0995 56.252 177.6772 -179.5883 -60.2368 61.1883 -178.9065 60.808 -59.8338 -54.0586 -174.3441 65.0141 63.472 -56.8135 -177.4552 119.0064 -60.822 -122.0397 58.1319 -5.952 174.2196 -178.7753 1.3113 1.0579 -178.8556 179.0563 -0.9743 -0.778 179.1914 -0.5295 179.1467 179.3847 -0.9391 -0.023 -179.9813 -179.9927 0.049 179.7566 -0.3119 0.0801 -179.9884 -179.4865 0.5819 0.4722 -179.4595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00226 0.00231 0.00252 0.00336 0.00363 0.00630 0.00745 0.00963 0.01345 0.01496 0.01581 0.01732 0.01757 0.01934 0.02108 0.02307 0.02349 0.02459 0.02519 0.02624 0.02827 0.02944 0.03524 0.03685 0.03786 0.03902 0.03944 0.04060 0.04134 0.04285 0.04314 0.04354 0.04404 0.04479 0.04588 0.04611 0.04745 0.04779 0.04854 0.05060 0.05349 0.05548 0.05978 0.06181 0.06374 0.06829 0.07066 0.07201 0.07309 0.07777 0.08161 0.08755 0.09708 0.10711 0.10915 0.11295 0.11536 0.11579 0.11882 0.11957 0.12383 0.12481 0.12618 0.13108 0.13911 0.14324 0.14558 0.15322 0.15779 0.15961 0.16763 0.16897 0.17742 0.17944 0.18324 0.19079 0.19388 0.19922 0.20312 0.20456 0.21859 0.22252 0.22998 0.23412 0.23984 0.24938 0.25329 0.25748 0.25809 0.26628 0.27501 0.28567 0.28955 0.29359 0.29640 0.31344 0.31801 0.32226 0.32244 0.32429 0.32485 0.32724 0.32802 0.32927 0.33059 0.33278 0.33543 0.33632 0.33759 0.33864 0.34176 0.34309 0.34336 0.34829 0.35131 0.35562 0.35894 0.35955 0.36048 0.36182 0.36737 0.37193 0.37435 0.40892 0.40974 0.41822 0.46139 0.46197 0.46334 0.50376 0.50642 0.51674 0.59427 0.75211 Angle between quadratic step and forces= 78.79 degrees. 1 2 0.00068692 0.00000034 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 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-0.99162 -3.09724 2.07666 -1.06186 -2.13039 1.01427 -0.10428 3.04038 -3.12019 0.02294 0.01842 -3.12164 3.12509 -0.01696 -0.01354 3.12760 -0.00923 3.12676 3.13084 -0.01635 -0.00040 -3.14122 -3.14154 0.00082 3.13736 -0.00541 0.00136 -3.14141 -3.13265 0.01012 0.00817 -3.13224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.003303 0.000687 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.121263e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2170.4714029238 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 -0.0624065851 0.000000 6.022501 0.000000 6.989090 2.902224 0.000000 7.425584 4.114918 1.359925 0.000000 6.402181 4.300780 2.196484 2.263210 0.000000 7.020763 1.428759 2.552923 3.574785 4.504168 0.000000 8.252440 2.448355 3.876383 4.869163 5.912338 1.560859 0.000000 6.832784 2.483082 3.310453 3.884578 5.147431 1.553054 2.389664 0.000000 9.118557 3.702699 4.432759 5.069104 6.603069 2.444770 1.551793 2.450997 0.000000 8.329912 3.714106 4.069742 4.420609 6.120356 2.428637 2.483015 1.536662 1.551195 0.000000 9.210679 3.212679 4.401604 5.497909 6.318937 2.677412 1.541444 3.859996 2.593365 3.848174 0.000000 7.675577 2.425637 1.459792 2.458687 3.614494 1.548146 2.533671 2.620959 3.091179 3.087957 3.047351 0.000000 6.077062 3.243102 3.281184 3.435928 4.653295 2.674540 3.866533 1.537789 3.851835 2.579855 5.254567 3.252255 0.000000 8.719736 3.021862 4.594050 5.872339 6.127118 3.181875 2.564514 4.584567 3.961139 4.999665 1.535675 3.549651 5.831845 0.000000 10.416783 4.546504 5.889464 6.911524 7.851043 3.988165 2.524603 4.873635 3.038580 4.539609 1.538182 4.484187 6.372986 2.513289 0.000000 4.560600 3.186230 3.661392 3.962900 4.425266 3.295005 4.631309 2.562697 5.008601 3.930877 5.931079 3.976619 1.516652 6.149338 7.133350 0.000000 6.370251 3.092976 1.351728 2.211763 1.322822 3.343964 4.688396 4.236440 5.527736 5.237643 5.041662 2.535684 4.094724 4.817006 6.578660 3.982066 0.000000 4.022551 3.648233 3.448387 3.604649 3.485683 3.973752 5.473792 3.642141 5.991384 4.990979 6.578380 4.243143 2.541774 6.599875 7.928218 1.397491 3.386872 0.000000 4.020047 3.568240 4.857093 5.320980 5.589330 3.942483 5.018816 3.155743 5.486567 4.522560 6.352166 4.973694 2.538222 6.461780 7.397655 1.402638 5.053862 2.398605 0.000000 2.728778 4.349044 4.503829 4.753035 4.026578 5.016003 6.470439 4.813528 7.162173 6.248622 7.488949 5.363178 3.830576 7.270611 8.838948 2.436528 4.071020 1.394433 2.783461 0.000000 2.728509 4.283987 5.665199 6.167550 5.957206 4.991701 6.087668 4.452256 6.741037 5.875916 7.290938 5.963484 3.825430 7.147373 8.363521 2.437167 5.548730 2.782689 1.391128 2.420444 0.000000 7.051415 4.730783 2.095725 1.324237 1.361098 4.536134 5.929510 4.903515 6.301323 5.640348 6.478955 3.496169 4.248880 6.604489 7.957623 4.361650 2.096984 3.572245 5.693705 4.434550 6.284503 0.000000 1.759502 4.617104 5.501972 5.916305 5.274135 5.438656 6.725889 5.128756 7.474476 6.608623 7.799639 6.115388 4.317669 7.513853 9.024924 2.801131 5.113201 2.399596 2.400303 1.389280 1.393052 5.740240 0.000000 7.941494 2.512931 4.623961 5.662437 6.517181 2.111351 1.097122 2.620383 2.170072 2.932509 2.133554 3.425923 4.100329 2.773827 2.729842 4.648109 5.281054 5.616324 4.719111 6.471751 5.704454 6.643144 6.496895 0.000000 6.558177 2.575774 4.195839 4.882536 5.892463 2.100583 2.563320 1.096965 2.799164 2.140037 4.068275 3.490960 2.137131 4.663384 4.898839 2.705553 4.933176 3.957803 2.767403 4.923319 4.019200 5.801799 4.933729 2.308938 0.000000 9.709033 4.445743 5.501974 6.143114 7.656506 3.347286 2.193823 3.182766 1.090717 2.204751 3.050321 4.156964 4.594828 4.420293 2.961999 5.708630 6.557893 6.811013 5.979673 7.932231 7.223619 7.373324 8.099175 2.379837 3.216236 0.000000 9.903734 4.326056 4.479232 5.000170 6.672913 3.001157 2.186089 3.233436 1.094587 2.194709 2.677976 3.113077 4.477419 4.160444 3.062860 5.720646 5.648279 6.561671 6.368046 7.788982 7.624430 6.275314 8.245654 3.041106 3.787139 1.750944 0.000000 8.726403 4.265152 3.829947 3.876402 5.843502 2.907393 3.192034 2.171893 2.198624 1.094441 4.359795 3.019936 2.718383 5.543153 5.136920 4.202614 5.118427 5.070653 5.050104 6.420097 6.401387 5.152589 6.976370 3.858008 3.038324 2.962231 2.340491 0.000000 8.616294 4.513171 5.064627 5.315676 7.029566 3.367959 3.287218 2.182383 2.216581 1.092205 4.681110 4.163965 2.963126 5.849610 5.138884 4.271044 6.203093 5.475989 4.644935 6.691434 6.021324 6.502683 6.908211 3.465522 2.391266 2.383947 2.915078 1.752451 0.000000 9.694377 3.694001 4.091399 5.065313 6.022316 2.958808 2.157348 4.173043 2.809619 3.995909 1.098390 2.753296 5.435670 2.153787 2.134241 6.236931 4.824352 6.755838 6.866667 7.751474 7.850471 6.072100 8.239084 3.039481 4.631740 3.445068 2.475991 4.234413 4.930674 0.000000 8.472061 3.375148 2.050086 2.479643 4.191110 2.193868 2.835236 2.797911 2.822129 2.734977 3.384308 1.088617 3.385955 4.236111 4.624364 4.435071 3.331755 4.794721 5.504518 6.041540 6.623462 3.727134 6.839399 3.839274 3.797758 3.905189 2.573570 2.346956 3.798739 2.888811 0.000000 8.235246 2.718049 2.055758 3.152032 3.907792 2.153166 2.672052 3.514781 3.474345 3.883909 2.585976 1.088720 4.296974 2.877281 4.061428 4.898241 2.744494 5.075935 5.797591 6.061154 6.683750 4.013955 6.785230 3.590588 4.242266 4.466809 3.335792 3.878555 4.967482 2.116848 1.760174 0.000000 6.517051 4.207761 4.294323 4.262508 5.626719 3.554145 4.498307 2.131892 4.173542 2.705186 5.969505 4.188190 1.096747 6.685470 6.924544 2.135152 5.159471 3.246906 2.806496 4.446919 4.129301 5.087892 4.785918 4.641791 2.487034 4.743338 4.830547 2.820779 2.679085 6.176165 4.131884 5.242718 0.000000 6.540845 3.642826 2.711786 2.513816 4.029601 2.939162 4.222415 2.174631 4.124590 2.885506 5.453298 2.956379 1.091152 6.065786 6.663731 2.153180 3.652405 2.629926 3.431576 4.022296 4.588837 3.382269 4.809555 4.694958 3.051896 5.005668 4.502599 2.607187 3.437881 5.416393 2.922063 4.037593 1.751299 0.000000 5.136477 0.964647 2.914403 3.968957 3.988615 1.965130 3.228413 2.505629 4.282808 3.953770 4.148999 2.849862 2.806352 3.968921 5.465361 2.381355 2.962832 2.762233 2.776024 3.402982 3.416654 4.430405 3.674672 3.223232 2.566153 5.031853 4.955331 4.446166 4.656564 4.579727 3.755515 3.353301 3.785391 3.264880 0.000000 8.392459 3.061457 5.225067 6.531481 6.683565 3.489094 2.820202 4.716156 4.275092 5.257709 2.174378 4.231022 5.986102 1.094300 2.781722 6.148080 5.369010 6.695645 6.219009 7.242257 6.803416 7.230021 7.281257 2.583137 4.538180 4.557632 4.700361 5.968124 5.974742 3.067744 4.970238 3.744239 6.784021 6.398252 3.946099 0.000000 9.623988 4.059321 5.330741 6.579914 6.743571 4.198133 3.508681 5.623504 4.760615 5.921471 2.173320 4.331958 6.865270 1.093963 2.725003 7.199813 5.477229 7.575188 7.538787 8.213499 8.182889 7.263158 8.489508 3.761633 5.739146 5.155109 4.781455 6.394202 6.780879 2.491887 4.939765 3.479268 7.726492 7.026326 4.989434 1.770646 0.000000 7.985517 2.465535 3.817029 5.145866 5.137138 2.882979 2.843350 4.397094 4.291333 5.054286 2.198196 3.040346 5.430593 1.090047 3.483838 5.597844 3.840160 5.853202 6.020954 6.463378 6.620290 5.732755 6.812878 3.162009 4.590756 4.945644 4.494678 5.493933 5.985033 2.528872 3.911597 2.345041 6.388403 5.574579 3.336893 1.753320 1.772861 0.000000 11.151117 5.270904 6.475485 7.523561 8.327434 4.831675 3.481494 5.861421 4.048711 5.554621 2.177761 5.126565 7.328454 2.711595 1.093512 8.043545 7.061254 8.740565 8.336649 9.606111 9.238734 8.507616 9.824583 3.720825 5.926150 4.003880 3.900226 6.066658 6.195930 2.493107 5.289658 4.506571 7.936413 7.550329 6.223416 3.071482 2.464344 3.724854 0.000000 10.985272 5.124799 6.169407 7.030472 8.250360 4.297151 2.802784 4.932886 2.711010 4.259890 2.198830 4.714411 6.421718 3.481757 1.092314 7.373606 7.034759 8.247426 7.698020 9.270895 8.782011 8.180176 9.500463 3.132580 5.034398 2.447387 2.543086 4.773710 4.753082 2.475094 4.603748 4.429977 6.843316 6.668045 5.987499 3.808900 3.718831 4.352944 1.764711 0.000000 10.199059 4.616353 6.428110 7.504239 8.345072 4.252457 2.769714 4.989457 3.379796 4.781755 2.179105 5.061807 6.515530 2.800672 1.095591 7.152387 7.045737 8.042608 7.206051 8.861304 8.104351 8.521358 8.877015 2.520011 4.769512 3.071239 3.704748 5.556156 5.226159 3.055699 5.306424 4.747495 7.006997 6.971546 5.491461 2.622994 3.122244 3.811622 1.766926 1.769638 0.000000 6.185250 2.730248 2.134248 3.236456 2.152277 3.367248 4.567339 4.479951 5.662631 5.578163 4.751312 2.858295 4.571005 4.220089 6.272558 4.291055 1.078090 3.784035 5.127634 4.235350 5.481836 3.154952 5.071478 5.027138 4.992451 6.623021 5.862631 5.644619 6.542858 4.678723 3.838539 2.793396 5.665853 4.350712 2.718772 4.682367 4.841191 3.165981 6.683358 6.878708 6.656532 0.000000 4.865543 3.957370 2.883929 2.740671 2.699713 4.071479 5.621006 3.876611 6.049078 5.052133 6.623125 3.938165 2.745678 6.711986 8.036577 2.149030 2.866137 1.081381 3.383826 2.136816 3.863943 2.565444 3.374035 5.962116 4.448513 6.969308 6.451262 4.911191 5.648157 6.622753 4.383562 4.771956 3.501771 2.380806 3.214537 6.977249 7.622914 5.909408 8.799493 8.305500 8.293528 3.531276 0.000000 4.864864 3.821483 5.405593 5.907338 6.435585 4.013660 4.798050 3.017507 5.118335 4.188117 6.211292 5.246090 2.740863 6.462637 7.069692 2.157786 5.775543 3.387080 1.084896 3.868266 2.136385 6.459813 3.378303 4.350704 2.337549 5.433327 6.091219 4.871918 4.105209 6.819345 5.679862 6.063267 2.740292 3.789849 3.233509 6.133258 7.553346 6.199214 8.063413 7.297413 6.775547 5.818530 4.289206 0.000000 2.870854 5.046852 4.812520 4.953653 3.812418 5.749536 7.245725 5.698995 7.980957 7.102588 8.144741 5.872395 4.696539 7.829847 9.557949 3.415274 4.152495 2.155800 3.865808 1.082355 3.401234 4.345071 2.150463 7.325203 5.903961 8.811316 8.523200 7.176641 7.614160 8.321600 6.562884 6.488311 5.347359 4.698469 4.152939 7.869673 8.701138 6.932005 10.259225 10.023006 9.643238 4.340355 2.464387 4.950609 0.000000 2.862265 4.956046 6.647161 7.211071 6.983218 5.720622 6.641307 5.159547 7.310709 6.521779 7.829939 6.830049 4.693973 7.636255 8.777201 3.419352 6.520893 3.865180 2.156580 3.398279 1.082521 7.354817 2.150099 6.100452 4.538080 7.664106 8.264211 7.153845 6.554523 8.494459 7.500303 7.503069 4.878565 5.547488 4.180574 7.152020 8.660181 7.199426 9.653197 9.219712 8.390518 6.355795 4.946385 2.467922 4.291242 0.000000 7.485557 5.763137 3.135845 2.102277 2.153531 5.522310 6.910244 5.726747 7.153357 6.377597 7.494152 4.481600 4.891070 7.670878 8.949317 4.996342 3.139039 4.111876 6.343632 4.889604 6.887612 1.079370 6.253184 7.633540 6.640713 8.217221 7.083974 5.778790 7.166556 7.041000 4.562684 5.022093 5.589591 3.946101 5.400330 8.306118 8.313180 6.805988 9.503276 9.111495 9.534117 4.168848 3.036932 7.138188 4.662398 7.968722 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3134,-1.3348,-1.1474;-.6664,-.6277,-1.0356;-.6704,2.1358,-.149;-.3613,3.027,.8305;.9576,3.3542,-.9794;-1.521,-.263,.0498;-2.8595,-1.0614,-.0371;-.9915,-.7601,1.4226;-3.4339,-.9641,1.4012;-2.2262,-.688,2.3346;-3.8762,-.7123,-1.1418;-1.8268,1.2523,-.0342;.2739,-.1302,2.0281;-3.2749,-.7872,-2.5528;-5.0984,-1.6416,-1.049;1.5431,-.4228,1.2509;.1226,2.3571,-1.2211;2.3042,.6046,.6868;1.9874,-1.7413,1.0737;3.4578,.3379,-.0497;3.1386,-2.0283,.3474;.62,3.7291,.2848;3.8636,-.9804,-.2156;-2.5372,-2.094,-.22;-.7735,-1.8204,1.2449;-3.9603,-1.8792,1.6753;-4.1674,-.1538,1.4611;-2.2982,.3029,2.7936;-2.1518,-1.4057,3.1545;-4.2388,.3102,-.97;-2.385,1.5941,.8357;-2.4414,1.4272,-.9156;.3817,-.5424,3.0386;.1443,.9466,2.1479;.251,-.5643,-.7444;-2.9099,-1.798,-2.7589;-4.0326,-.5414,-3.3027;-2.4275,-.1141,-2.6829;-5.8158,-1.4126,-1.8419;-5.6191,-1.5478,-.0934;-4.7955,-2.6878,-1.1675;.054,1.7707,-2.1231;1.9984,1.633,.8214;1.4274,-2.5619,1.5097;4.0269,1.1462,-.4906;3.4721,-3.0498,.2168;1.1034,4.5351,.8157; 0.3526715 0.1517892 0.1340135 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= 1.44D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.41D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37335325040 -1400.37335325 1 1.395141788509e+03 -7.619374619073e+03 2.653450480975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 820000000 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 80.29% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.25D+02 5.24D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 4.86D+01 1.28D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 4.41D-01 5.42D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.87D-03 3.43D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 4.82D-06 1.82D-04. 118 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 8.58D-09 8.91D-06. 32 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.05D-11 2.57D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.30D-14 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 858 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.363 10.392 226.051 -24.319 2.316 208.332 372.888 12.264 363.887 -54.641 7.722 331.915 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT150005.600S 2021-08-31T08:41:12.000 -101.55602 -19.13496 -14.41151 -14.34915 -14.31399 -10.24944 -10.24561 -10.24458 -10.23143 -10.22706 -10.19983 -10.19656 -10.19441 -10.19380 -10.19207 -10.19000 -10.18559 -10.18546 -10.18524 -10.18080 -10.17972 -10.16554 -10.15831 -9.47057 -7.23514 -7.22542 -7.22508 -1.09250 -1.04286 -0.91709 -0.90144 -0.86876 -0.85410 -0.84899 -0.81076 -0.77870 -0.77007 -0.75629 -0.72826 -0.70163 -0.68933 -0.66828 -0.64008 -0.63455 -0.61633 -0.60615 -0.59841 -0.58619 -0.56613 -0.54422 -0.53445 -0.52305 -0.49938 -0.49076 -0.48158 -0.47411 -0.46850 -0.46170 -0.45289 -0.44512 -0.44391 -0.43892 -0.43342 -0.42713 -0.42161 -0.41684 -0.41157 -0.40333 -0.39403 -0.38950 -0.38350 -0.37736 -0.37478 -0.35761 -0.35689 -0.34675 -0.34418 -0.33980 -0.33458 -0.32754 -0.32570 -0.31924 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2.06929 2.08430 2.09251 2.10665 2.12083 2.12776 2.13232 2.14967 2.16991 2.17632 2.19129 2.20148 2.21116 2.21841 2.22687 2.25309 2.26182 2.26516 2.27811 2.28075 2.28890 2.29476 2.30377 2.31461 2.31736 2.32393 2.32875 2.34596 2.35804 2.37458 2.38362 2.39079 2.40369 2.41803 2.41931 2.42716 2.43011 2.45362 2.45591 2.45738 2.47262 2.49457 2.50046 2.51116 2.52177 2.53294 2.54166 2.54328 2.55196 2.55317 2.57504 2.57847 2.59584 2.59886 2.60699 2.61252 2.61566 2.62465 2.63867 2.64809 2.66250 2.67368 2.67414 2.67864 2.68947 2.69595 2.69751 2.70894 2.71452 2.72609 2.73145 2.74135 2.74903 2.75913 2.76416 2.76992 2.78112 2.79010 2.79709 2.80216 2.81265 2.82296 2.83837 2.84917 2.86099 2.86675 2.87329 2.88477 2.88933 2.90441 2.91283 2.92143 2.92522 2.93141 2.94555 2.95797 2.96711 2.97761 2.98310 2.99724 3.02130 3.03144 3.04701 3.05230 3.06751 3.09042 3.09727 3.10663 3.13871 3.15728 3.16326 3.16707 3.17359 3.18590 3.19474 3.20934 3.21678 3.22146 3.26867 3.28974 3.30689 3.35051 3.37501 3.40365 3.44657 3.48392 3.52559 3.53580 3.54796 3.56336 3.57750 3.60250 3.65439 3.66525 3.67682 3.70122 3.78730 3.80329 3.80878 3.82107 3.82734 3.84109 3.84756 3.87678 3.91368 3.91701 3.95283 3.97234 3.99068 4.00483 4.02728 4.05752 4.07352 4.14255 4.14789 4.15256 4.17060 4.20915 4.23157 4.29014 4.31902 4.33703 4.39920 4.43872 4.47599 4.65963 4.81467 4.83421 5.10600 5.20328 5.43909 5.48209 5.73013 9.78361 23.57652 23.74920 23.83552 23.84545 23.88856 23.90143 23.90650 23.92956 23.94778 23.95866 23.96089 23.96912 23.97325 23.98452 24.00004 24.06387 24.09178 24.17010 25.84023 26.12502 26.59227 35.49656 35.53718 35.68960 49.98967 215.77561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.399509 -0.281192 0.100902 -0.069844 -0.089051 -0.012803 0.271295 0.080455 -0.479128 -0.492805 0.233279 -0.825461 -0.532557 -0.547696 -0.555766 0.429444 -0.088858 -0.103174 -0.561199 -0.713600 -0.514183 -0.165884 0.571931 0.161782 0.170399 0.158261 0.164548 0.168858 0.152675 0.129984 0.196681 0.200125 0.159408 0.184597 0.367067 0.149337 0.136734 0.155250 0.140534 0.142716 0.143047 0.162798 0.137478 0.122431 0.152997 0.147644 0.141035 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C 0.399509 0.085874 0.100902 -0.069844 -0.089051 -0.012803 0.433078 0.250853 -0.156319 -0.171271 0.363263 -0.428655 -0.188552 -0.106374 -0.129469 0.429444 0.073940 0.034305 -0.438769 -0.560604 -0.366539 -0.024849 0.571931 -0.00000 -1.36566966e+00 -7.36705275e-01 7.93022744e-01 2.82362945e+02 1.03919630e+01 2.26051414e+02 -2.43194541e+01 2.31626788e+00 2.08332186e+02 -6.1908 -0.0013 -0.0009 0.0003 0.9547 1.1558 23.0266 31.9753 39.4245 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 23.0220 31.9624 39.4188 71.0407 85.1091 100.0699 106.0675 112.3362 133.5243 145.2895 153.7066 197.4044 215.3898 231.0687 252.0355 268.2056 278.3111 286.3019 291.5920 325.0207 341.8255 350.0316 361.5791 381.2617 391.7047 421.5996 426.4976 432.9732 460.4125 486.6573 527.0164 560.0426 614.0652 633.6128 648.7238 652.5591 667.6703 693.0391 717.1022 738.9314 775.1456 819.9178 835.7519 843.9095 850.7251 858.0624 875.3721 892.2545 899.1322 915.8487 944.3759 951.0522 966.0889 973.8737 974.5438 979.2455 994.3949 1002.9995 1024.2066 1032.9418 1033.5970 1049.2630 1063.9893 1073.7664 1102.7389 1105.7855 1126.3930 1140.4723 1153.7536 1155.1411 1160.5301 1194.9381 1201.7362 1214.1726 1218.4336 1221.5886 1235.2524 1256.1743 1259.1324 1290.7464 1302.9130 1305.2200 1318.1323 1321.0073 1328.6038 1335.6040 1347.5550 1352.9611 1358.7114 1364.2877 1370.3887 1390.6680 1398.9202 1410.6329 1418.5443 1430.2763 1434.3107 1446.2233 1450.4887 1483.0535 1490.7173 1495.4853 1499.6970 1504.3094 1510.2407 1517.1651 1521.9586 1523.3643 1535.4244 1609.0220 1634.6684 2985.8962 3002.9450 3012.0876 3014.5119 3016.8295 3025.5081 3026.7170 3038.9814 3069.4471 3075.9998 3083.8091 3090.3085 3092.7337 3094.9667 3096.4444 3116.8226 3143.5000 3162.7144 3197.3685 3197.7007 3216.2059 3244.1940 3261.6364 3787.5417 5.9076 6.3349 4.3313 3.2808 4.0600 3.6298 4.1974 4.5235 4.9427 4.7790 3.2545 3.6770 2.2671 2.1580 1.2895 2.1667 3.6409 5.6327 4.6195 2.6613 1.3890 2.1879 2.5307 2.6953 2.5655 3.4848 2.9238 3.2752 3.1328 2.7615 2.9859 3.7264 3.0955 3.5961 6.8341 4.2333 5.0444 3.5454 3.4345 3.3259 2.4590 3.1858 1.8419 1.6734 1.8946 1.5509 1.4061 2.2712 1.4259 1.8305 1.3505 1.7300 1.5407 3.8771 1.6147 2.2885 1.4175 2.0588 2.3445 3.5979 4.4168 2.3454 2.0047 3.5322 3.1321 2.3090 2.3064 1.7109 2.0861 1.9343 1.9064 1.4957 1.6679 1.1508 2.9281 1.5306 2.9441 1.7683 1.2402 1.4711 1.2839 3.3166 2.5895 1.3019 1.3414 1.4238 1.3855 1.6989 1.8501 1.5747 1.4997 2.2072 1.4433 1.2422 1.3858 1.6546 1.2713 1.6395 2.7351 1.1759 1.0467 1.0580 1.0881 1.1082 1.0682 1.0513 2.1072 1.1169 3.6298 6.3971 5.5885 1.0811 1.0834 1.0721 1.0629 1.0553 1.0403 1.0672 1.0651 1.0993 1.1004 1.1007 1.0919 1.0684 1.0934 1.0979 1.0972 1.1049 1.0889 1.0901 1.0938 1.0925 1.0972 1.1000 1.0666 0.0018 0.0038 0.0040 0.0098 0.0173 0.0214 0.0278 0.0336 0.0519 0.0594 0.0453 0.0844 0.0620 0.0679 0.0483 0.0918 0.1662 0.2720 0.2314 0.1656 0.0956 0.1579 0.1949 0.2308 0.2319 0.3649 0.3134 0.3618 0.3913 0.3853 0.4886 0.6886 0.6877 0.8506 1.6945 1.0621 1.3249 1.0033 1.0406 1.0700 0.8705 1.2618 0.7580 0.7022 0.8079 0.6728 0.6348 1.0653 0.6792 0.9046 0.7096 0.9219 0.8472 2.1665 0.9035 1.2930 0.8258 1.2203 1.4490 2.2618 2.7801 1.5214 1.3371 2.3994 2.2440 1.6635 1.7241 1.3111 1.6361 1.5207 1.5128 1.2583 1.4192 0.9996 2.5612 1.3458 2.6467 1.6440 1.1585 1.4440 1.2841 3.3290 2.6509 1.3385 1.3951 1.4965 1.4823 1.8322 2.0123 1.7269 1.6593 2.5150 1.6641 1.4564 1.6430 1.9942 1.5409 2.0203 3.3904 1.5238 1.3705 1.3941 1.4419 1.4776 1.4354 1.4257 2.8759 1.5271 5.0418 9.7580 8.7985 5.6787 5.7564 5.7310 5.6906 5.6587 5.6106 5.7602 5.7954 6.1024 6.1347 6.1671 6.1436 6.0208 6.1707 6.2021 6.2803 6.4327 6.4175 6.5660 6.5897 6.6584 6.8039 6.8948 9.0153 0.0623 0.1160 0.6315 0.3273 0.5382 2.1392 1.9602 0.8096 0.1313 0.2592 0.7807 0.3285 0.3096 0.9117 0.0565 1.5055 0.0284 3.4819 2.2851 10.8168 36.4078 18.5134 11.2780 0.0651 1.8293 1.8652 4.6420 1.2380 3.3796 3.6396 16.7798 4.1803 3.6002 3.5256 0.0196 5.4719 17.8359 26.6380 17.4821 6.2067 6.6008 12.9238 18.8547 1.6780 1.5896 16.5024 14.7418 4.8912 6.2697 3.8351 0.2539 6.3223 1.0238 6.8100 1.5963 1.6733 1.6167 7.0726 0.9682 15.0748 24.5604 8.4681 15.0954 13.0726 65.7403 5.6765 2.8759 4.7541 2.6214 3.5935 28.1254 2.7817 4.8591 1.7625 3.7679 20.2893 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF8/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_RRS CONF8 gas Redundant internal coordinates found in file. 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4.950609 0.000000 2.862265 4.956046 6.647161 7.211071 6.983218 5.720622 6.641307 5.159547 7.310709 6.521779 7.829939 6.830049 4.693973 7.636255 8.777201 3.419352 6.520893 3.865180 2.156580 3.398279 1.082521 7.354817 2.150099 6.100452 4.538080 7.664106 8.264211 7.153845 6.554523 8.494459 7.500303 7.503069 4.878565 5.547488 4.180574 7.152020 8.660181 7.199426 9.653197 9.219712 8.390518 6.355795 4.946385 2.467922 4.291242 0.000000 7.485557 5.763137 3.135845 2.102277 2.153531 5.522310 6.910244 5.726747 7.153357 6.377597 7.494152 4.481600 4.891070 7.670878 8.949317 4.996342 3.139039 4.111876 6.343632 4.889604 6.887612 1.079370 6.253184 7.633540 6.640713 8.217221 7.083974 5.778790 7.166556 7.041000 4.562684 5.022093 5.589591 3.946101 5.400330 8.306118 8.313180 6.805988 9.503276 9.111495 9.534117 4.168848 3.036932 7.138188 4.662398 7.968722 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3134,-1.3348,-1.1474;-.6664,-.6277,-1.0356;-.6704,2.1358,-.149;-.3613,3.027,.8305;.9576,3.3542,-.9794;-1.521,-.263,.0498;-2.8595,-1.0614,-.0371;-.9915,-.7601,1.4226;-3.4339,-.9641,1.4012;-2.2262,-.688,2.3346;-3.8762,-.7123,-1.1418;-1.8268,1.2523,-.0342;.2739,-.1302,2.0281;-3.2749,-.7872,-2.5528;-5.0984,-1.6416,-1.049;1.5431,-.4228,1.2509;.1226,2.3571,-1.2211;2.3042,.6046,.6868;1.9874,-1.7413,1.0737;3.4578,.3379,-.0497;3.1386,-2.0283,.3474;.62,3.7291,.2848;3.8636,-.9804,-.2156;-2.5372,-2.094,-.22;-.7735,-1.8204,1.2449;-3.9603,-1.8792,1.6753;-4.1674,-.1538,1.4611;-2.2982,.3029,2.7936;-2.1518,-1.4057,3.1545;-4.2388,.3102,-.97;-2.385,1.5941,.8357;-2.4414,1.4272,-.9156;.3817,-.5424,3.0386;.1443,.9466,2.1479;.251,-.5643,-.7444;-2.9099,-1.798,-2.7589;-4.0326,-.5414,-3.3027;-2.4275,-.1141,-2.6829;-5.8158,-1.4126,-1.8419;-5.6191,-1.5478,-.0934;-4.7955,-2.6878,-1.1675;.054,1.7707,-2.1231;1.9984,1.633,.8214;1.4274,-2.5619,1.5097;4.0269,1.1462,-.4906;3.4721,-3.0498,.2168;1.1034,4.5351,.8157; 0.3526715 0.1517892 0.1340135 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= 1.44D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.41D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37335325048 -1400.37335325 1 1.395141788683e+03 -7.619374619561e+03 2.653450481289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.27948 1.28714 1.29777 1.30339 1.31980 1.32855 1.33080 1.34274 1.35477 1.37209 1.37941 1.39005 1.39692 1.40230 1.42349 1.42680 1.43350 1.45141 1.45932 1.46480 1.47073 1.49276 1.49856 1.50132 1.50837 1.52057 1.52944 1.53610 1.53827 1.54854 1.55379 1.56452 1.57334 1.57716 1.58254 1.58530 1.58991 1.60339 1.61134 1.61428 1.62207 1.62934 1.63471 1.63758 1.64321 1.64739 1.64833 1.66136 1.66425 1.67757 1.68101 1.68409 1.69526 1.69763 1.70864 1.71237 1.71852 1.72417 1.73543 1.74049 1.74567 1.74673 1.76357 1.76967 1.78285 1.78713 1.79711 1.80903 1.81361 1.82000 1.82893 1.83403 1.83928 1.84277 1.85096 1.86198 1.87653 1.88366 1.88556 1.89269 1.90262 1.90933 1.91736 1.92461 1.93531 1.94626 1.94880 1.95082 1.96522 1.97041 1.97968 1.98736 1.99807 2.00659 2.03332 2.04146 2.04485 2.04713 2.06395 2.06929 2.08430 2.09251 2.10665 2.12083 2.12776 2.13232 2.14967 2.16991 2.17632 2.19129 2.20148 2.21116 2.21841 2.22687 2.25309 2.26182 2.26516 2.27811 2.28075 2.28890 2.29476 2.30377 2.31461 2.31736 2.32393 2.32875 2.34596 2.35804 2.37458 2.38362 2.39079 2.40369 2.41803 2.41931 2.42716 2.43011 2.45362 2.45591 2.45738 2.47262 2.49457 2.50046 2.51116 2.52177 2.53294 2.54166 2.54328 2.55196 2.55317 2.57504 2.57847 2.59584 2.59886 2.60699 2.61252 2.61566 2.62465 2.63867 2.64809 2.66250 2.67368 2.67414 2.67864 2.68947 2.69595 2.69751 2.70894 2.71452 2.72609 2.73145 2.74135 2.74903 2.75913 2.76416 2.76992 2.78112 2.79010 2.79709 2.80216 2.81265 2.82296 2.83837 2.84917 2.86099 2.86675 2.87329 2.88477 2.88933 2.90441 2.91283 2.92143 2.92522 2.93141 2.94555 2.95797 2.96711 2.97761 2.98310 2.99724 3.02130 3.03144 3.04701 3.05230 3.06751 3.09042 3.09727 3.10663 3.13871 3.15728 3.16326 3.16707 3.17359 3.18590 3.19474 3.20934 3.21678 3.22146 3.26867 3.28974 3.30689 3.35051 3.37501 3.40365 3.44657 3.48392 3.52559 3.53580 3.54796 3.56336 3.57750 3.60250 3.65439 3.66525 3.67682 3.70122 3.78730 3.80329 3.80878 3.82107 3.82734 3.84109 3.84756 3.87678 3.91368 3.91701 3.95283 3.97234 3.99068 4.00483 4.02728 4.05752 4.07352 4.14255 4.14789 4.15256 4.17060 4.20915 4.23157 4.29014 4.31902 4.33703 4.39920 4.43872 4.47599 4.65963 4.81467 4.83421 5.10600 5.20328 5.43909 5.48209 5.73013 9.78361 23.57652 23.74920 23.83552 23.84545 23.88856 23.90143 23.90650 23.92956 23.94778 23.95866 23.96089 23.96912 23.97325 23.98452 24.00004 24.06387 24.09178 24.17010 25.84023 26.12502 26.59227 35.49656 35.53718 35.68960 49.98967 215.77561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.399509 -0.281192 0.100903 -0.069844 -0.089051 -0.012803 0.271295 0.080455 -0.479128 -0.492805 0.233279 -0.825461 -0.532557 -0.547696 -0.555766 0.429444 -0.088858 -0.103174 -0.561200 -0.713600 -0.514183 -0.165883 0.571931 0.161782 0.170399 0.158261 0.164548 0.168858 0.152675 0.129984 0.196681 0.200125 0.159408 0.184597 0.367067 0.149337 0.136734 0.155250 0.140534 0.142716 0.143047 0.162798 0.137478 0.122431 0.152997 0.147644 0.141035 -0.00000 -3.4712 -1.8725 2.0157 4.4293 -152.6859 -150.9095 -149.8423 0.3349 3.2898 -1.7072 -1.5400 0.2364 1.3036 0.3349 3.2898 -1.7072 -64.6898 -38.4076 -7.3299 8.1271 14.7146 2.9853 -7.1053 -7.9100 21.3252 12.9212 -7913.6104 -2648.8095 -1587.8988 30.2726 -11.8640 -34.2103 83.6628 -31.2813 -9.7678 -1711.1002 -1555.9943 -744.3713 -0.2585 49.0101 -10.7944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 PAULAPLA 2021-08-31T00:00:00.000 0 Wavefunction ipconazole_RRS CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3733533 RMSD=3.404e-09 Dipole=-1.4548811,0.8372906,-0.4679086 Quadrupole=-1.0565317,1.5289259,-0.4723941,0.6218854,-2.1987183,-1.3176453 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9054413566 1.3756547917 1.9410739896 0 -0.9202025777 0.0583507963 1.1683531328 0 -0.5446129937 -1.9989369076 -0.8439594321 0 -0.1167132939 -2.315420477 -2.0954127719 0 1.2364893494 -3.2476652483 -0.5391725429 0 -1.7175622089 0.1120077176 -0.0159992015 0 -3.1530540895 0.6158967333 0.3329129679 0 -1.2629042273 1.2291467172 -0.9943971984 0 -3.710110111 1.0983763796 -1.0327242031 0 -2.4767796325 1.4182386429 -1.9174788967 0 -4.1109830137 -0.3110550847 1.1069824729 0 -1.8117329806 -1.307262576 -0.6271937094 0 0.0766163988 1.0963886054 -1.737940124 0 -3.5242812506 -0.7979655284 2.4400233228 0 -5.4495578969 0.4033018615 1.3597976011 0 1.2941674217 1.16723129 -0.8363939688 0 0.2724066575 -2.5741278458 0.0664272432 0 2.1900108062 0.0991570072 -0.7380871188 0 1.5529582778 2.3129139267 -0.0696927251 0 3.29674326 0.1507222289 0.1086280919 0 2.6544382294 2.3866899678 0.776791173 0 0.9523989255 -3.0595505586 -1.8569335118 0 3.517301963 1.2964327234 0.8628162998 0 -2.97579131 1.4903326192 0.971361507 0 -1.1927813551 2.117571489 -0.3547755391 0 -4.3577403728 1.966898668 -0.90659592 0 -4.3250929412 0.3155652031 -1.4878319238 0 -2.4122002786 0.7345932 -2.7696874848 0 -2.5027386205 2.4288197399 -2.3309562969 0 -4.329462915 -1.1864400536 0.4805417056 0 -2.3184063807 -1.2925121415 -1.5905999358 0 -2.3955197822 -1.9306379467 0.0480160036 0 0.1256297809 1.9249921747 -2.4547859445 0 0.0963621159 0.1785558189 -2.3276913747 0 -0.0030281741 0.2451094255 0.9349966793 0 -3.3016607571 0.0521024876 3.0921865547 0 -4.2401136658 -1.4433453824 2.9575395996 0 -2.59209641 -1.3480481283 2.3110153651 0 -6.1278042614 -0.2413396891 1.9256492524 0 -5.9533627312 0.680804773 0.4311845677 0 -5.2934425716 1.3160564744 1.9453111882 0 0.1246271105 -2.4637527351 1.1286217367 0 2.0285990225 -0.7910534869 -1.3304177945 0 0.8848754648 3.1654106117 -0.1322640171 0 3.9720538323 -0.6919610649 0.1816555082 0 2.8442369748 3.2759654956 1.3641720702 0 1.5415757208 -3.4784462902 -2.6584550423 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9054,1.3757,1.9411;-.9202,.0584,1.1684;-.5446,-1.9989,-.844;-.1167,-2.3154,-2.0954;1.2365,-3.2477,-.5392;-1.7176,.112,-.016;-3.1531,.6159,.3329;-1.2629,1.2291,-.9944;-3.7101,1.0984,-1.0327;-2.4768,1.4182,-1.9175;-4.111,-.3111,1.107;-1.8117,-1.3073,-.6272;.0766,1.0964,-1.7379;-3.5243,-.798,2.44;-5.4496,.4033,1.3598;1.2942,1.1672,-.8364;.2724,-2.5741,.0664;2.19,.0992,-.7381;1.553,2.3129,-.0697;3.2967,.1507,.1086;2.6544,2.3867,.7768;.9524,-3.0596,-1.8569;3.5173,1.2964,.8628;-2.9758,1.4903,.9714;-1.1928,2.1176,-.3548;-4.3577,1.9669,-.9066;-4.3251,.3156,-1.4878;-2.4122,.7346,-2.7697;-2.5027,2.4288,-2.331;-4.3295,-1.1864,.4805;-2.3184,-1.2925,-1.5906;-2.3955,-1.9306,.048;.1256,1.925,-2.4548;.0964,.1786,-2.3277;-.003,.2451,.935;-3.3017,.0521,3.0922;-4.2401,-1.4433,2.9575;-2.5921,-1.348,2.311;-6.1278,-.2413,1.9256;-5.9534,.6808,.4312;-5.2934,1.3161,1.9453;.1246,-2.4638,1.1286;2.0286,-.7911,-1.3304;.8849,3.1654,-.1323;3.9721,-.692,.1817;2.8442,3.276,1.3642;1.5416,-3.4784,-2.6585; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF8/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_RRS CONF8 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 2170.4714029238 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 -0.0624065851 0.000000 6.022501 0.000000 6.989090 2.902224 0.000000 7.425584 4.114918 1.359925 0.000000 6.402181 4.300780 2.196484 2.263210 0.000000 7.020763 1.428759 2.552923 3.574785 4.504168 0.000000 8.252440 2.448355 3.876383 4.869163 5.912338 1.560859 0.000000 6.832784 2.483082 3.310453 3.884578 5.147431 1.553054 2.389664 0.000000 9.118557 3.702699 4.432759 5.069104 6.603069 2.444770 1.551793 2.450997 0.000000 8.329912 3.714106 4.069742 4.420609 6.120356 2.428637 2.483015 1.536662 1.551195 0.000000 9.210679 3.212679 4.401604 5.497909 6.318937 2.677412 1.541444 3.859996 2.593365 3.848174 0.000000 7.675577 2.425637 1.459792 2.458687 3.614494 1.548146 2.533671 2.620959 3.091179 3.087957 3.047351 0.000000 6.077062 3.243102 3.281184 3.435928 4.653295 2.674540 3.866533 1.537789 3.851835 2.579855 5.254567 3.252255 0.000000 8.719736 3.021862 4.594050 5.872339 6.127118 3.181875 2.564514 4.584567 3.961139 4.999665 1.535675 3.549651 5.831845 0.000000 10.416783 4.546504 5.889464 6.911524 7.851043 3.988165 2.524603 4.873635 3.038580 4.539609 1.538182 4.484187 6.372986 2.513289 0.000000 4.560600 3.186230 3.661392 3.962900 4.425266 3.295005 4.631309 2.562697 5.008601 3.930877 5.931079 3.976619 1.516652 6.149338 7.133350 0.000000 6.370251 3.092976 1.351728 2.211763 1.322822 3.343964 4.688396 4.236440 5.527736 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5.916305 5.274135 5.438656 6.725889 5.128756 7.474476 6.608623 7.799639 6.115388 4.317669 7.513853 9.024924 2.801131 5.113201 2.399596 2.400303 1.389280 1.393052 5.740240 0.000000 7.941494 2.512931 4.623961 5.662437 6.517181 2.111351 1.097122 2.620383 2.170072 2.932509 2.133554 3.425923 4.100329 2.773827 2.729842 4.648109 5.281054 5.616324 4.719111 6.471751 5.704454 6.643144 6.496895 0.000000 6.558177 2.575774 4.195839 4.882536 5.892463 2.100583 2.563320 1.096965 2.799164 2.140037 4.068275 3.490960 2.137131 4.663384 4.898839 2.705553 4.933176 3.957803 2.767403 4.923319 4.019200 5.801799 4.933729 2.308938 0.000000 9.709033 4.445743 5.501974 6.143114 7.656506 3.347286 2.193823 3.182766 1.090717 2.204751 3.050321 4.156964 4.594828 4.420293 2.961999 5.708630 6.557893 6.811013 5.979673 7.932231 7.223619 7.373324 8.099175 2.379837 3.216236 0.000000 9.903734 4.326056 4.479232 5.000170 6.672913 3.001157 2.186089 3.233436 1.094587 2.194709 2.677976 3.113077 4.477419 4.160444 3.062860 5.720646 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3.437881 5.416393 2.922063 4.037593 1.751299 0.000000 5.136477 0.964647 2.914403 3.968957 3.988615 1.965130 3.228413 2.505629 4.282808 3.953770 4.148999 2.849862 2.806352 3.968921 5.465361 2.381355 2.962832 2.762233 2.776024 3.402982 3.416654 4.430405 3.674672 3.223232 2.566153 5.031853 4.955331 4.446166 4.656564 4.579727 3.755515 3.353301 3.785391 3.264880 0.000000 8.392459 3.061457 5.225067 6.531481 6.683565 3.489094 2.820202 4.716156 4.275092 5.257709 2.174378 4.231022 5.986102 1.094300 2.781722 6.148080 5.369010 6.695645 6.219009 7.242257 6.803416 7.230021 7.281257 2.583137 4.538180 4.557632 4.700361 5.968124 5.974742 3.067744 4.970238 3.744239 6.784021 6.398252 3.946099 0.000000 9.623988 4.059321 5.330741 6.579914 6.743571 4.198133 3.508681 5.623504 4.760615 5.921471 2.173320 4.331958 6.865270 1.093963 2.725003 7.199813 5.477229 7.575188 7.538787 8.213499 8.182889 7.263158 8.489508 3.761633 5.739146 5.155109 4.781455 6.394202 6.780879 2.491887 4.939765 3.479268 7.726492 7.026326 4.989434 1.770646 0.000000 7.985517 2.465535 3.817029 5.145866 5.137138 2.882979 2.843350 4.397094 4.291333 5.054286 2.198196 3.040346 5.430593 1.090047 3.483838 5.597844 3.840160 5.853202 6.020954 6.463378 6.620290 5.732755 6.812878 3.162009 4.590756 4.945644 4.494678 5.493933 5.985033 2.528872 3.911597 2.345041 6.388403 5.574579 3.336893 1.753320 1.772861 0.000000 11.151117 5.270904 6.475485 7.523561 8.327434 4.831675 3.481494 5.861421 4.048711 5.554621 2.177761 5.126565 7.328454 2.711595 1.093512 8.043545 7.061254 8.740565 8.336649 9.606111 9.238734 8.507616 9.824583 3.720825 5.926150 4.003880 3.900226 6.066658 6.195930 2.493107 5.289658 4.506571 7.936413 7.550329 6.223416 3.071482 2.464344 3.724854 0.000000 10.985272 5.124799 6.169407 7.030472 8.250360 4.297151 2.802784 4.932886 2.711010 4.259890 2.198830 4.714411 6.421718 3.481757 1.092314 7.373606 7.034759 8.247426 7.698020 9.270895 8.782011 8.180176 9.500463 3.132580 5.034398 2.447387 2.543086 4.773710 4.753082 2.475094 4.603748 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4.950609 0.000000 2.862265 4.956046 6.647161 7.211071 6.983218 5.720622 6.641307 5.159547 7.310709 6.521779 7.829939 6.830049 4.693973 7.636255 8.777201 3.419352 6.520893 3.865180 2.156580 3.398279 1.082521 7.354817 2.150099 6.100452 4.538080 7.664106 8.264211 7.153845 6.554523 8.494459 7.500303 7.503069 4.878565 5.547488 4.180574 7.152020 8.660181 7.199426 9.653197 9.219712 8.390518 6.355795 4.946385 2.467922 4.291242 0.000000 7.485557 5.763137 3.135845 2.102277 2.153531 5.522310 6.910244 5.726747 7.153357 6.377597 7.494152 4.481600 4.891070 7.670878 8.949317 4.996342 3.139039 4.111876 6.343632 4.889604 6.887612 1.079370 6.253184 7.633540 6.640713 8.217221 7.083974 5.778790 7.166556 7.041000 4.562684 5.022093 5.589591 3.946101 5.400330 8.306118 8.313180 6.805988 9.503276 9.111495 9.534117 4.168848 3.036932 7.138188 4.662398 7.968722 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3134,-1.3348,-1.1474;-.6664,-.6277,-1.0356;-.6704,2.1358,-.149;-.3613,3.027,.8305;.9576,3.3542,-.9794;-1.521,-.263,.0498;-2.8595,-1.0614,-.0371;-.9915,-.7601,1.4226;-3.4339,-.9641,1.4012;-2.2262,-.688,2.3346;-3.8762,-.7123,-1.1418;-1.8268,1.2523,-.0342;.2739,-.1302,2.0281;-3.2749,-.7872,-2.5528;-5.0984,-1.6416,-1.049;1.5431,-.4228,1.2509;.1226,2.3571,-1.2211;2.3042,.6046,.6868;1.9874,-1.7413,1.0737;3.4578,.3379,-.0497;3.1386,-2.0283,.3474;.62,3.7291,.2848;3.8636,-.9804,-.2156;-2.5372,-2.094,-.22;-.7735,-1.8204,1.2449;-3.9603,-1.8792,1.6753;-4.1674,-.1538,1.4611;-2.2982,.3029,2.7936;-2.1518,-1.4057,3.1545;-4.2388,.3102,-.97;-2.385,1.5941,.8357;-2.4414,1.4272,-.9156;.3817,-.5424,3.0386;.1443,.9466,2.1479;.251,-.5643,-.7444;-2.9099,-1.798,-2.7589;-4.0326,-.5414,-3.3027;-2.4275,-.1141,-2.6829;-5.8158,-1.4126,-1.8419;-5.6191,-1.5478,-.0934;-4.7955,-2.6878,-1.1675;.054,1.7707,-2.1231;1.9984,1.633,.8214;1.4274,-2.5619,1.5097;4.0269,1.1462,-.4906;3.4721,-3.0498,.2168;1.1034,4.5351,.8157; 0.3526715 0.1517892 0.1340135 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= 1.44D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.41D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37335325048 -1400.37335325 1 1.395141788683e+03 -7.619374619561e+03 2.653450481289e+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 5.0351 246.24 0.0077 0.000 87 90 -0.12821 87 91 -0.13528 88 90 -0.19797 88 91 -0.22454 89 90 0.49137 89 91 -0.35259 -1400.18831743 2 Singlet-A 5.5068 225.15 0.1363 0.000 88 90 0.19572 88 91 -0.10854 89 90 0.40157 89 91 0.50925 89 92 0.10266 3 Singlet-A 5.7401 216.00 0.0206 0.000 88 90 -0.12031 89 92 0.67731 4 Singlet-A 5.8992 210.17 0.0001 0.000 88 90 0.13613 89 93 0.54907 89 94 0.29894 89 95 0.12122 89 97 0.22285 5 Singlet-A 5.9419 208.66 0.0145 0.000 87 90 -0.44435 88 90 0.49122 89 91 -0.12486 6 Singlet-A 5.9719 207.61 0.0025 0.000 85 90 0.15731 85 91 0.25024 85 92 0.50393 86 90 0.11684 86 91 0.15304 86 92 0.28992 7 Singlet-A 6.0303 205.60 0.0658 0.000 87 90 0.13806 87 91 -0.38859 88 91 0.52705 89 90 0.12686 8 Singlet-A 6.1848 200.47 0.0035 0.000 85 90 -0.17052 86 90 0.60484 87 90 0.13397 87 91 0.17145 88 92 0.19339 9 Singlet-A 6.2027 199.89 0.0021 0.000 89 93 -0.32314 89 94 0.19762 89 97 0.55298 10 Singlet-A 6.2300 199.01 0.0067 0.000 86 90 -0.26707 87 90 0.15438 87 91 0.23895 88 92 0.53154 PT51630.300S 2021-08-31T09:18:09.000 -101.55602 -19.13496 -14.41151 -14.34915 -14.31399 -10.24944 -10.24561 -10.24458 -10.23143 -10.22706 -10.19983 -10.19656 -10.19441 -10.19380 -10.19207 -10.19000 -10.18559 -10.18546 -10.18524 -10.18080 -10.17972 -10.16554 -10.15831 -9.47057 -7.23514 -7.22542 -7.22508 -1.09250 -1.04286 -0.91709 -0.90144 -0.86876 -0.85410 -0.84899 -0.81076 -0.77870 -0.77007 -0.75629 -0.72826 -0.70163 -0.68933 -0.66828 -0.64008 -0.63455 -0.61633 -0.60615 -0.59841 -0.58619 -0.56613 -0.54422 -0.53445 -0.52305 -0.49938 -0.49076 -0.48158 -0.47411 -0.46850 -0.46170 -0.45289 -0.44512 -0.44391 -0.43892 -0.43342 -0.42713 -0.42161 -0.41684 -0.41157 -0.40333 -0.39403 -0.38950 -0.38350 -0.37736 -0.37478 -0.35761 -0.35689 -0.34675 -0.34418 -0.33980 -0.33458 -0.32754 -0.32570 -0.31924 -0.31296 -0.30691 -0.29073 -0.28724 -0.28172 -0.27259 -0.25201 -0.03607 -0.03171 -0.02003 -0.00921 0.00032 0.00381 0.00859 0.01150 0.01503 0.02027 0.02332 0.02717 0.02885 0.03477 0.03773 0.04102 0.04700 0.04940 0.05454 0.05821 0.06025 0.06305 0.06615 0.07016 0.07088 0.07362 0.08002 0.08113 0.08517 0.09149 0.09477 0.09666 0.10003 0.10237 0.10665 0.11080 0.11225 0.11541 0.11795 0.12169 0.12338 0.12511 0.12780 0.13110 0.13312 0.13607 0.13978 0.14425 0.14620 0.14922 0.15083 0.15371 0.15381 0.16141 0.16474 0.16636 0.16990 0.17179 0.17320 0.17652 0.18005 0.18319 0.18391 0.18488 0.18857 0.19004 0.19125 0.19547 0.19680 0.20047 0.20629 0.20745 0.20868 0.21023 0.21514 0.21617 0.21667 0.21892 0.22344 0.22603 0.22738 0.22934 0.23221 0.23427 0.23841 0.23918 0.24342 0.24419 0.24813 0.24940 0.25296 0.25426 0.25741 0.26124 0.26368 0.26611 0.26819 0.26896 0.27251 0.27494 0.27577 0.28456 0.28681 0.28766 0.28943 0.29531 0.29758 0.29919 0.30160 0.30519 0.30838 0.31066 0.31200 0.31704 0.32075 0.32574 0.32973 0.33291 0.33441 0.33483 0.34000 0.34806 0.34876 0.35551 0.36023 0.36717 0.37211 0.37744 0.37858 0.39162 0.39293 0.39574 0.40765 0.41090 0.41973 0.42546 0.43266 0.43455 0.44220 0.44416 0.45065 0.45768 0.46021 0.46549 0.47353 0.47778 0.48607 0.49761 0.50634 0.50723 0.51599 0.51943 0.52506 0.53128 0.53664 0.53942 0.54861 0.55568 0.57002 0.57347 0.57709 0.57795 0.58662 0.59645 0.60038 0.60371 0.60995 0.61595 0.61958 0.62432 0.63138 0.63574 0.63783 0.64446 0.64814 0.65522 0.65960 0.66542 0.66982 0.67413 0.67623 0.67800 0.68341 0.68420 0.68654 0.69144 0.69451 0.69836 0.70999 0.71230 0.71776 0.72280 0.72491 0.72909 0.73338 0.74349 0.74490 0.74757 0.75228 0.75592 0.76280 0.76809 0.77067 0.77609 0.77958 0.78280 0.78844 0.80304 0.80802 0.80940 0.81300 0.81971 0.83052 0.83059 0.83437 0.84391 0.84964 0.85264 0.85623 0.86202 0.87270 0.87555 0.88264 0.88677 0.90506 0.91075 0.91626 0.92073 0.92843 0.94156 0.94851 0.95250 0.95560 0.96399 0.97625 0.98087 0.98552 0.99881 1.00086 1.00538 1.01227 1.01941 1.02885 1.03431 1.05641 1.05904 1.06386 1.06857 1.08002 1.08444 1.09318 1.09614 1.11425 1.12516 1.13292 1.14706 1.15496 1.16572 1.18846 1.19031 1.19701 1.20595 1.21551 1.23531 1.24962 1.25446 1.27090 1.27948 1.28714 1.29777 1.30339 1.31980 1.32855 1.33080 1.34274 1.35477 1.37209 1.37941 1.39005 1.39692 1.40230 1.42349 1.42680 1.43350 1.45141 1.45932 1.46480 1.47073 1.49276 1.49856 1.50132 1.50837 1.52057 1.52944 1.53610 1.53827 1.54854 1.55379 1.56452 1.57334 1.57716 1.58254 1.58530 1.58991 1.60339 1.61134 1.61428 1.62207 1.62934 1.63471 1.63758 1.64321 1.64739 1.64833 1.66136 1.66425 1.67757 1.68101 1.68409 1.69526 1.69763 1.70864 1.71237 1.71852 1.72417 1.73543 1.74049 1.74567 1.74673 1.76357 1.76967 1.78285 1.78713 1.79711 1.80903 1.81361 1.82000 1.82893 1.83403 1.83928 1.84277 1.85096 1.86198 1.87653 1.88366 1.88556 1.89269 1.90262 1.90933 1.91736 1.92461 1.93531 1.94626 1.94880 1.95082 1.96522 1.97041 1.97968 1.98736 1.99807 2.00659 2.03332 2.04146 2.04485 2.04713 2.06395 2.06929 2.08430 2.09251 2.10665 2.12083 2.12776 2.13232 2.14967 2.16991 2.17632 2.19129 2.20148 2.21116 2.21841 2.22687 2.25309 2.26182 2.26516 2.27811 2.28075 2.28890 2.29476 2.30377 2.31461 2.31736 2.32393 2.32875 2.34596 2.35804 2.37458 2.38362 2.39079 2.40369 2.41803 2.41931 2.42716 2.43011 2.45362 2.45591 2.45738 2.47262 2.49457 2.50046 2.51116 2.52177 2.53294 2.54166 2.54328 2.55196 2.55317 2.57504 2.57847 2.59584 2.59886 2.60699 2.61252 2.61566 2.62465 2.63867 2.64809 2.66250 2.67368 2.67414 2.67864 2.68947 2.69595 2.69751 2.70894 2.71452 2.72609 2.73145 2.74135 2.74903 2.75913 2.76416 2.76992 2.78112 2.79010 2.79709 2.80216 2.81265 2.82296 2.83837 2.84917 2.86099 2.86675 2.87329 2.88477 2.88933 2.90441 2.91283 2.92143 2.92522 2.93141 2.94555 2.95797 2.96711 2.97761 2.98310 2.99724 3.02130 3.03144 3.04701 3.05230 3.06751 3.09042 3.09727 3.10663 3.13871 3.15728 3.16326 3.16707 3.17359 3.18590 3.19474 3.20934 3.21678 3.22146 3.26867 3.28974 3.30689 3.35051 3.37501 3.40365 3.44657 3.48392 3.52559 3.53580 3.54796 3.56336 3.57750 3.60250 3.65439 3.66525 3.67682 3.70122 3.78730 3.80329 3.80878 3.82107 3.82734 3.84109 3.84756 3.87678 3.91368 3.91701 3.95283 3.97234 3.99068 4.00483 4.02728 4.05752 4.07352 4.14255 4.14789 4.15256 4.17060 4.20915 4.23157 4.29014 4.31902 4.33703 4.39920 4.43872 4.47599 4.65963 4.81467 4.83421 5.10600 5.20328 5.43909 5.48209 5.73013 9.78361 23.57652 23.74920 23.83552 23.84545 23.88856 23.90143 23.90650 23.92956 23.94778 23.95866 23.96089 23.96912 23.97325 23.98452 24.00004 24.06387 24.09178 24.17010 25.84023 26.12502 26.59227 35.49656 35.53718 35.68960 49.98967 215.77561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.399509 -0.281192 0.100903 -0.069844 -0.089051 -0.012803 0.271295 0.080455 -0.479128 -0.492805 0.233279 -0.825461 -0.532557 -0.547696 -0.555766 0.429444 -0.088858 -0.103174 -0.561200 -0.713600 -0.514183 -0.165883 0.571931 0.161782 0.170399 0.158261 0.164548 0.168858 0.152675 0.129984 0.196681 0.200125 0.159408 0.184597 0.367067 0.149337 0.136734 0.155250 0.140534 0.142716 0.143047 0.162798 0.137478 0.122431 0.152997 0.147644 0.141035 -0.00000 -3.4712 -1.8725 2.0157 4.4293 -152.6859 -150.9095 -149.8423 0.3349 3.2898 -1.7072 -1.5400 0.2364 1.3036 0.3349 3.2898 -1.7072 -64.6898 -38.4076 -7.3299 8.1271 14.7146 2.9853 -7.1053 -7.9100 21.3252 12.9212 -7913.6104 -2648.8095 -1587.8988 30.2726 -11.8640 -34.2103 83.6628 -31.2813 -9.7678 -1711.1002 -1555.9943 -744.3713 -0.2585 49.0101 -10.7944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 PAULAPLA 2021-08-31T00:00:00.000 0 Electronic spectrum ipconazole_RRS CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3733533 RMSD=3.281e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9054413566 1.3756547917 1.9410739896 0 -0.9202025777 0.0583507963 1.1683531328 0 -0.5446129937 -1.9989369076 -0.8439594321 0 -0.1167132939 -2.315420477 -2.0954127719 0 1.2364893494 -3.2476652483 -0.5391725429 0 -1.7175622089 0.1120077176 -0.0159992015 0 -3.1530540895 0.6158967333 0.3329129679 0 -1.2629042273 1.2291467172 -0.9943971984 0 -3.710110111 1.0983763796 -1.0327242031 0 -2.4767796325 1.4182386429 -1.9174788967 0 -4.1109830137 -0.3110550847 1.1069824729 0 -1.8117329806 -1.307262576 -0.6271937094 0 0.0766163988 1.0963886054 -1.737940124 0 -3.5242812506 -0.7979655284 2.4400233228 0 -5.4495578969 0.4033018615 1.3597976011 0 1.2941674217 1.16723129 -0.8363939688 0 0.2724066575 -2.5741278458 0.0664272432 0 2.1900108062 0.0991570072 -0.7380871188 0 1.5529582778 2.3129139267 -0.0696927251 0 3.29674326 0.1507222289 0.1086280919 0 2.6544382294 2.3866899678 0.776791173 0 0.9523989255 -3.0595505586 -1.8569335118 0 3.517301963 1.2964327234 0.8628162998 0 -2.97579131 1.4903326192 0.971361507 0 -1.1927813551 2.117571489 -0.3547755391 0 -4.3577403728 1.966898668 -0.90659592 0 -4.3250929412 0.3155652031 -1.4878319238 0 -2.4122002786 0.7345932 -2.7696874848 0 -2.5027386205 2.4288197399 -2.3309562969 0 -4.329462915 -1.1864400536 0.4805417056 0 -2.3184063807 -1.2925121415 -1.5905999358 0 -2.3955197822 -1.9306379467 0.0480160036 0 0.1256297809 1.9249921747 -2.4547859445 0 0.0963621159 0.1785558189 -2.3276913747 0 -0.0030281741 0.2451094255 0.9349966793 0 -3.3016607571 0.0521024876 3.0921865547 0 -4.2401136658 -1.4433453824 2.9575395996 0 -2.59209641 -1.3480481283 2.3110153651 0 -6.1278042614 -0.2413396891 1.9256492524 0 -5.9533627312 0.680804773 0.4311845677 0 -5.2934425716 1.3160564744 1.9453111882 0 0.1246271105 -2.4637527351 1.1286217367 0 2.0285990225 -0.7910534869 -1.3304177945 0 0.8848754648 3.1654106117 -0.1322640171 0 3.9720538323 -0.6919610649 0.1816555082 0 2.8442369748 3.2759654956 1.3641720702 0 1.5415757208 -3.4784462902 -2.6584550423 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9054,1.3757,1.9411;-.9202,.0584,1.1684;-.5446,-1.9989,-.844;-.1167,-2.3154,-2.0954;1.2365,-3.2477,-.5392;-1.7176,.112,-.016;-3.1531,.6159,.3329;-1.2629,1.2291,-.9944;-3.7101,1.0984,-1.0327;-2.4768,1.4182,-1.9175;-4.111,-.3111,1.107;-1.8117,-1.3073,-.6272;.0766,1.0964,-1.7379;-3.5243,-.798,2.44;-5.4496,.4033,1.3598;1.2942,1.1672,-.8364;.2724,-2.5741,.0664;2.19,.0992,-.7381;1.553,2.3129,-.0697;3.2967,.1507,.1086;2.6544,2.3867,.7768;.9524,-3.0596,-1.8569;3.5173,1.2964,.8628;-2.9758,1.4903,.9714;-1.1928,2.1176,-.3548;-4.3577,1.9669,-.9066;-4.3251,.3156,-1.4878;-2.4122,.7346,-2.7697;-2.5027,2.4288,-2.331;-4.3295,-1.1864,.4805;-2.3184,-1.2925,-1.5906;-2.3955,-1.9306,.048;.1256,1.925,-2.4548;.0964,.1786,-2.3277;-.003,.2451,.935;-3.3017,.0521,3.0922;-4.2401,-1.4433,2.9575;-2.5921,-1.348,2.311;-6.1278,-.2413,1.9256;-5.9534,.6808,.4312;-5.2934,1.3161,1.9453;.1246,-2.4638,1.1286;2.0286,-.7911,-1.3304;.8849,3.1654,-.1323;3.9721,-.692,.1817;2.8442,3.276,1.3642;1.5416,-3.4784,-2.6585; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF8/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_RRS CONF8 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3134,-1.3348,-1.1474;-.6664,-.6277,-1.0356;-.6704,2.1358,-.149;-.3613,3.027,.8305;.9576,3.3542,-.9794;-1.521,-.263,.0498;-2.8595,-1.0614,-.0371;-.9915,-.7601,1.4226;-3.4339,-.9641,1.4012;-2.2262,-.688,2.3346;-3.8762,-.7123,-1.1418;-1.8268,1.2523,-.0342;.2739,-.1302,2.0281;-3.2749,-.7872,-2.5528;-5.0984,-1.6416,-1.049;1.5431,-.4228,1.2509;.1226,2.3571,-1.2211;2.3042,.6046,.6868;1.9874,-1.7413,1.0737;3.4578,.3379,-.0497;3.1386,-2.0283,.3474;.62,3.7291,.2848;3.8636,-.9804,-.2156;-2.5372,-2.094,-.22;-.7735,-1.8204,1.2449;-3.9603,-1.8792,1.6753;-4.1674,-.1538,1.4611;-2.2982,.3029,2.7936;-2.1518,-1.4057,3.1545;-4.2388,.3102,-.97;-2.385,1.5941,.8357;-2.4414,1.4272,-.9156;.3817,-.5424,3.0386;.1443,.9466,2.1479;.251,-.5643,-.7444;-2.9099,-1.798,-2.7589;-4.0326,-.5414,-3.3027;-2.4275,-.1141,-2.6829;-5.8158,-1.4126,-1.8419;-5.6191,-1.5478,-.0934;-4.7955,-2.6878,-1.1675;.054,1.7707,-2.1231;1.9984,1.633,.8214;1.4274,-2.5619,1.5097;4.0269,1.1462,-.4906;3.4721,-3.0498,.2168;1.1034,4.5351,.8157; 0.3526715 0.1517892 0.1340135 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= 1.02D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.29D-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= 1242 1242 1242 1242 1242 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37948659142 -1400.43902974481 -0.059543153385 -1400.43889271234 0.000137032463 -1400.43935989870 -0.000467186358 -1400.43938057133 -0.000020672626 -1400.43938600841 -0.000005437088 -1400.43938671321 -0.000000704792 -1400.43938675661 -0.000000043406 -1400.43938676709 -0.000000010480 -1400.43938676771 -0.000000000621 -1400.43938676778 -0.000000000070 -1400.43938676809 -0.000000000303 -1400.43938677 12 1.394865533891e+03 -7.619494619800e+03 2.653780702802e+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. PT53186.600S 2021-08-31T09:55:23.000 -101.55404 -19.13506 -14.40968 -14.34739 -14.31247 -10.24763 -10.24299 -10.24242 -10.22898 -10.22484 -10.19815 -10.19452 -10.19253 -10.19178 -10.19039 -10.18803 -10.18439 -10.18410 -10.18388 -10.17930 -10.17831 -10.16431 -10.15757 -9.46875 -7.23259 -7.22400 -7.22364 -1.08789 -1.04035 -0.91368 -0.89854 -0.86679 -0.85128 -0.84635 -0.80962 -0.77712 -0.76798 -0.75404 -0.72670 -0.69994 -0.68893 -0.66675 -0.63738 -0.63249 -0.61437 -0.60505 -0.59684 -0.58438 -0.56497 -0.54230 -0.53288 -0.52123 -0.49800 -0.48868 -0.48013 -0.47294 -0.46687 -0.46034 -0.45145 -0.44394 -0.44208 -0.43767 -0.43181 -0.42588 -0.42093 -0.41581 -0.41064 -0.40271 -0.39348 -0.38898 -0.38196 -0.37690 -0.37357 -0.35655 -0.35634 -0.34590 -0.34341 -0.33925 -0.33385 -0.32693 -0.32515 -0.31842 -0.31239 -0.30622 -0.28991 -0.28664 -0.28062 -0.27167 -0.25126 -0.03633 -0.03194 -0.01948 -0.01032 -0.00071 0.00278 0.00770 0.00990 0.01432 0.01953 0.02242 0.02619 0.02743 0.03327 0.03648 0.03949 0.04555 0.04837 0.05365 0.05695 0.05844 0.06178 0.06476 0.06900 0.06927 0.07182 0.07837 0.07942 0.08366 0.08944 0.09269 0.09493 0.09735 0.10032 0.10485 0.10842 0.11073 0.11388 0.11694 0.11993 0.12142 0.12309 0.12548 0.12852 0.13036 0.13429 0.13710 0.14120 0.14336 0.14509 0.14752 0.15088 0.15263 0.15829 0.16106 0.16344 0.16439 0.16728 0.16882 0.17195 0.17518 0.17787 0.17845 0.17976 0.18425 0.18624 0.18648 0.18915 0.19311 0.19551 0.19924 0.20127 0.20218 0.20560 0.20729 0.21020 0.21046 0.21436 0.21779 0.21938 0.22162 0.22407 0.22470 0.22722 0.23055 0.23234 0.23618 0.23733 0.24065 0.24257 0.24324 0.24839 0.25074 0.25407 0.25558 0.25712 0.25923 0.26084 0.26306 0.26476 0.26847 0.27448 0.27537 0.27665 0.27882 0.28330 0.28514 0.28910 0.29032 0.29122 0.29478 0.29713 0.29859 0.30597 0.30791 0.31139 0.31336 0.31532 0.31763 0.32331 0.32579 0.32857 0.33019 0.33297 0.33540 0.34215 0.34870 0.34949 0.35568 0.35751 0.35794 0.36732 0.36974 0.37023 0.37545 0.38217 0.38397 0.38727 0.38971 0.39300 0.39619 0.39902 0.40629 0.40947 0.41136 0.41596 0.41693 0.42098 0.42548 0.43290 0.43525 0.43581 0.43826 0.44178 0.44344 0.45089 0.45565 0.45876 0.46329 0.46608 0.46882 0.47579 0.47684 0.47884 0.48337 0.48844 0.49058 0.49514 0.50119 0.50725 0.50875 0.51398 0.51707 0.52000 0.52117 0.52819 0.53100 0.53472 0.53983 0.54130 0.54181 0.54806 0.55327 0.55427 0.55832 0.55966 0.56506 0.56845 0.56933 0.57335 0.57900 0.58150 0.58419 0.58616 0.58889 0.59171 0.59495 0.60155 0.60326 0.60728 0.61252 0.61779 0.61998 0.62386 0.62671 0.63022 0.63200 0.63431 0.64081 0.64224 0.64659 0.64999 0.65255 0.65691 0.65874 0.66059 0.66352 0.67523 0.68115 0.68492 0.68518 0.69114 0.69336 0.69473 0.69802 0.70314 0.70556 0.71239 0.71283 0.71486 0.71842 0.72224 0.72434 0.73102 0.73831 0.74305 0.74511 0.74666 0.74955 0.75597 0.76221 0.76394 0.77057 0.77731 0.78124 0.78497 0.78967 0.79207 0.79790 0.80110 0.80657 0.80974 0.81276 0.81758 0.82337 0.82987 0.83357 0.83823 0.83859 0.84460 0.85140 0.85413 0.85974 0.86335 0.86678 0.87248 0.87658 0.87920 0.88910 0.89430 0.90446 0.90655 0.90996 0.91566 0.92396 0.93438 0.93974 0.94060 0.94549 0.95093 0.95917 0.96830 0.97005 0.97725 0.99195 0.99588 0.99965 1.00294 1.00770 1.00959 1.01339 1.02644 1.03049 1.03360 1.03809 1.04311 1.04745 1.05109 1.06004 1.06303 1.06671 1.07437 1.07583 1.08091 1.08692 1.09103 1.09367 1.09650 1.10026 1.10356 1.10921 1.11079 1.12307 1.12441 1.12780 1.13024 1.13910 1.14009 1.14583 1.14805 1.15717 1.16016 1.16434 1.16902 1.17199 1.17464 1.17708 1.18304 1.18854 1.19282 1.19874 1.20231 1.20782 1.21056 1.21534 1.21934 1.22266 1.22854 1.23281 1.23448 1.23984 1.24371 1.25198 1.25845 1.25987 1.26147 1.26847 1.27176 1.27670 1.28222 1.28569 1.28933 1.29273 1.29701 1.30258 1.30683 1.30858 1.31651 1.32084 1.32292 1.32806 1.33256 1.33492 1.33761 1.34609 1.35060 1.35243 1.35777 1.36221 1.36775 1.36913 1.37198 1.37426 1.38578 1.38788 1.39234 1.39551 1.40004 1.40440 1.41319 1.42094 1.42193 1.42839 1.43362 1.43673 1.43988 1.44303 1.44612 1.44993 1.45890 1.46009 1.47170 1.47379 1.48256 1.48685 1.49206 1.49723 1.50405 1.50737 1.51532 1.51771 1.52423 1.53043 1.53622 1.53973 1.54667 1.55225 1.55411 1.55724 1.56019 1.56315 1.57869 1.58371 1.58851 1.59710 1.60098 1.60213 1.60844 1.61619 1.62094 1.62316 1.62964 1.63506 1.64874 1.64950 1.65511 1.66399 1.67261 1.67297 1.68244 1.68707 1.69574 1.70273 1.70730 1.71212 1.71854 1.72280 1.73602 1.73889 1.75253 1.75772 1.76255 1.77581 1.77723 1.78257 1.78940 1.79538 1.80532 1.80797 1.81942 1.82068 1.83548 1.84073 1.84897 1.85734 1.86088 1.86616 1.86894 1.87641 1.89191 1.89493 1.90602 1.91281 1.91381 1.93175 1.94915 1.95147 1.95654 1.96194 1.97035 1.97665 1.98274 1.99128 1.99598 1.99781 2.00129 2.01637 2.02178 2.03162 2.03422 2.04185 2.05201 2.05954 2.07094 2.07745 2.07916 2.08219 2.08420 2.08685 2.10426 2.10679 2.11000 2.11507 2.12135 2.13036 2.13366 2.14427 2.15641 2.16432 2.16979 2.18162 2.18676 2.18887 2.20494 2.20705 2.22259 2.22578 2.22705 2.23791 2.24261 2.25559 2.26274 2.27138 2.27356 2.28222 2.29001 2.29473 2.29811 2.32180 2.32919 2.34088 2.34496 2.35451 2.37544 2.38059 2.39171 2.39977 2.40270 2.40947 2.41862 2.42710 2.44194 2.44860 2.45770 2.46243 2.47395 2.48616 2.50221 2.50489 2.52140 2.53630 2.54199 2.55547 2.58214 2.58823 2.60175 2.60495 2.61109 2.63308 2.63406 2.64711 2.66040 2.67980 2.68398 2.69946 2.70669 2.74579 2.75181 2.75802 2.76878 2.77918 2.78833 2.79356 2.80304 2.81730 2.81910 2.83264 2.83872 2.84998 2.85517 2.85825 2.86502 2.86771 2.87713 2.88278 2.89504 2.89869 2.90044 2.90186 2.91395 2.91962 2.92553 2.93203 2.94626 2.95406 2.95911 2.96331 2.96955 2.97709 2.98585 2.99206 2.99488 3.00193 3.00601 3.01197 3.01837 3.02882 3.03579 3.06155 3.06250 3.06751 3.07418 3.08262 3.09092 3.09520 3.10696 3.11973 3.12166 3.13379 3.14104 3.14406 3.14760 3.15242 3.16849 3.16980 3.17870 3.18080 3.18818 3.19484 3.20034 3.20816 3.21828 3.22294 3.22726 3.23250 3.23697 3.23867 3.25005 3.26052 3.26526 3.27072 3.27806 3.28216 3.28953 3.29038 3.30117 3.31567 3.31825 3.32979 3.33487 3.33961 3.34323 3.35039 3.35398 3.36098 3.36657 3.37332 3.37978 3.38827 3.39509 3.40397 3.40825 3.41257 3.42214 3.42776 3.43457 3.44000 3.44496 3.46185 3.46504 3.47342 3.48243 3.48898 3.49114 3.51203 3.51633 3.52398 3.52955 3.53983 3.55188 3.55658 3.56320 3.56667 3.57641 3.58092 3.59749 3.60735 3.60982 3.62146 3.62908 3.63975 3.65134 3.66299 3.66929 3.67744 3.68028 3.68760 3.69974 3.70999 3.71980 3.72855 3.73572 3.74105 3.75012 3.77686 3.77997 3.78931 3.79863 3.80634 3.81625 3.82014 3.83515 3.84275 3.85303 3.86001 3.86376 3.87336 3.88064 3.89158 3.90286 3.90595 3.92562 3.93758 3.94471 3.95197 3.96302 3.98644 3.99159 4.00054 4.00711 4.00937 4.02098 4.03077 4.03443 4.05124 4.05690 4.06302 4.07338 4.09036 4.09870 4.10681 4.11544 4.13213 4.14618 4.15013 4.16276 4.17189 4.18684 4.19691 4.20949 4.21202 4.21564 4.22240 4.23944 4.24875 4.25739 4.26255 4.27234 4.28740 4.29418 4.30396 4.31580 4.32140 4.33439 4.34024 4.34795 4.35015 4.35877 4.37011 4.37662 4.37977 4.38263 4.38898 4.40015 4.40772 4.41276 4.42191 4.43166 4.43490 4.43885 4.44721 4.45795 4.45872 4.47626 4.47831 4.48650 4.48885 4.50709 4.52660 4.53206 4.53801 4.55155 4.55534 4.56512 4.57346 4.57915 4.58333 4.59004 4.59377 4.60573 4.61773 4.62341 4.62869 4.63325 4.64718 4.65866 4.67547 4.68528 4.69379 4.70114 4.70599 4.71591 4.72970 4.74344 4.76813 4.76986 4.78367 4.79125 4.80350 4.80589 4.83091 4.84375 4.84906 4.85911 4.86628 4.87228 4.88187 4.89528 4.90484 4.90946 4.91638 4.92490 4.94035 4.95407 4.97684 4.98456 4.99727 5.01614 5.01969 5.02516 5.08019 5.08824 5.11159 5.13035 5.14877 5.16285 5.16528 5.19684 5.20799 5.24213 5.25791 5.27714 5.30182 5.31759 5.35262 5.36417 5.39984 5.42425 5.44544 5.45475 5.45588 5.47139 5.48268 5.49539 5.51174 5.53434 5.58346 5.61926 5.67174 5.69219 5.70816 5.75775 5.76630 5.78190 5.79761 5.80874 5.81429 5.82289 5.82961 5.84596 5.85632 5.86023 5.86235 5.87296 5.87960 5.89709 5.90937 5.92996 5.96499 6.01433 6.03451 6.04719 6.08903 6.16294 6.19216 6.25257 6.44376 6.56251 6.58382 6.67961 7.09960 7.13478 7.14905 7.16296 7.18588 7.19137 7.19605 7.22160 7.23511 7.24620 7.26337 7.26804 7.29376 7.30053 7.30768 7.31283 7.32527 7.33993 7.35344 7.36444 7.37538 7.38680 7.40562 7.42017 7.42366 7.43616 7.44226 7.45810 7.46293 7.47307 7.48923 7.50341 7.51295 7.53189 7.56158 7.59785 7.60405 7.62905 7.63620 7.64231 7.66159 7.67835 7.68522 7.72126 7.74349 7.74759 7.77275 7.80887 7.81736 7.83535 7.86197 7.86512 7.88754 7.89662 7.91193 7.92452 7.95213 7.95487 7.96827 7.97307 7.97969 7.99299 8.00645 8.02019 8.04193 8.04616 8.08028 8.12921 8.16175 8.18296 8.20515 8.24545 8.27722 8.29632 8.31813 8.32702 8.38121 8.40162 8.43539 8.44340 8.46318 8.52057 8.60437 8.62935 8.70453 8.71776 8.79398 8.83561 8.88768 9.25873 9.36629 10.04082 10.20683 10.45492 10.50269 10.54016 10.58109 10.59700 10.68082 10.70994 10.79557 10.92928 11.00472 11.09792 11.30242 11.48279 12.29130 14.50550 14.58045 14.60996 14.92537 15.14694 24.02626 24.28118 24.34786 24.40725 24.44472 24.45960 24.46514 24.51493 24.52417 24.54016 24.64452 24.95059 24.95559 25.00217 25.15466 25.35108 25.40087 25.77775 26.05536 27.10818 28.14898 36.18417 36.21868 36.33787 50.34819 216.05003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.336382 -0.881147 0.061115 -0.711305 -0.852975 0.291034 0.042327 -0.588164 -0.219967 -0.079441 -0.033858 -0.107462 0.233813 -0.489254 -0.331849 0.601026 0.328207 -0.354999 -0.187827 -0.702957 -1.020111 0.366671 1.004151 0.114900 0.138953 0.151536 0.152328 0.164481 0.135401 0.126761 0.144345 0.184380 0.132207 0.172644 0.402963 0.145777 0.141174 0.180941 0.142042 0.152351 0.148310 0.221767 0.192824 0.137459 0.154354 0.147944 0.183516 -0.00000 -3.4350 -1.8461 1.9535 4.3616 -152.3886 -150.6517 -149.3295 0.3834 3.3772 -1.6020 -1.5987 0.1383 1.4605 0.3834 3.3772 -1.6020 -62.9332 -37.0847 -7.6678 8.0902 15.1653 3.5516 -6.4658 -7.6579 20.7083 12.3902 -7901.1359 -2644.4018 -1586.1443 28.4974 -8.7405 -33.8413 82.6715 -31.1611 -9.1683 -1709.2141 -1553.2508 -742.5320 -1.2295 47.8226 -11.0217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 PAULAPLA 2021-08-31T00:00:00.000 0 Single Point ipconazole_RRS CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4393868 RMSD=4.511e-09 Dipole=-1.4393261,0.8189415,-0.449715 Quadrupole=-1.0910866,1.4315074,-0.3404208,0.6278486,-2.2795203,-1.3555268 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9054413566 1.3756547917 1.9410739896 0 -0.9202025777 0.0583507963 1.1683531328 0 -0.5446129937 -1.9989369076 -0.8439594321 0 -0.1167132939 -2.315420477 -2.0954127719 0 1.2364893494 -3.2476652483 -0.5391725429 0 -1.7175622089 0.1120077176 -0.0159992015 0 -3.1530540895 0.6158967333 0.3329129679 0 -1.2629042273 1.2291467172 -0.9943971984 0 -3.710110111 1.0983763796 -1.0327242031 0 -2.4767796325 1.4182386429 -1.9174788967 0 -4.1109830137 -0.3110550847 1.1069824729 0 -1.8117329806 -1.307262576 -0.6271937094 0 0.0766163988 1.0963886054 -1.737940124 0 -3.5242812506 -0.7979655284 2.4400233228 0 -5.4495578969 0.4033018615 1.3597976011 0 1.2941674217 1.16723129 -0.8363939688 0 0.2724066575 -2.5741278458 0.0664272432 0 2.1900108062 0.0991570072 -0.7380871188 0 1.5529582778 2.3129139267 -0.0696927251 0 3.29674326 0.1507222289 0.1086280919 0 2.6544382294 2.3866899678 0.776791173 0 0.9523989255 -3.0595505586 -1.8569335118 0 3.517301963 1.2964327234 0.8628162998 0 -2.97579131 1.4903326192 0.971361507 0 -1.1927813551 2.117571489 -0.3547755391 0 -4.3577403728 1.966898668 -0.90659592 0 -4.3250929412 0.3155652031 -1.4878319238 0 -2.4122002786 0.7345932 -2.7696874848 0 -2.5027386205 2.4288197399 -2.3309562969 0 -4.329462915 -1.1864400536 0.4805417056 0 -2.3184063807 -1.2925121415 -1.5905999358 0 -2.3955197822 -1.9306379467 0.0480160036 0 0.1256297809 1.9249921747 -2.4547859445 0 0.0963621159 0.1785558189 -2.3276913747 0 -0.0030281741 0.2451094255 0.9349966793 0 -3.3016607571 0.0521024876 3.0921865547 0 -4.2401136658 -1.4433453824 2.9575395996 0 -2.59209641 -1.3480481283 2.3110153651 0 -6.1278042614 -0.2413396891 1.9256492524 0 -5.9533627312 0.680804773 0.4311845677 0 -5.2934425716 1.3160564744 1.9453111882 0 0.1246271105 -2.4637527351 1.1286217367 0 2.0285990225 -0.7910534869 -1.3304177945 0 0.8848754648 3.1654106117 -0.1322640171 0 3.9720538323 -0.6919610649 0.1816555082 0 2.8442369748 3.2759654956 1.3641720702 0 1.5415757208 -3.4784462902 -2.6584550423