Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization ipconazole_RRS CONF30 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:5.1706,3.6895,-.1605;-1.6924,-1.1811,1.8126;-1.1381,-2.7339,-.6611;-.6408,-3.3737,.4005;.268,-4.1799,-1.4755;-1.789,-.6208,.5338;-2.8957,.4632,.5152;-.5533,.2406,.1801;-2.53,1.3524,-.6893;-1.0299,1.1301,-.963;-4.3649,.0234,.5187;-2.1369,-1.6963,-.5116;.7928,-.4439,-.0554;-4.7367,-.8623,1.7057;-5.2736,1.2532,.5056;1.9094,.5631,-.0898;-.5869,-3.2317,-1.7726;2.4466,1.0103,-1.2914;2.409,1.1055,1.0909;3.4469,1.9701,-1.3243;3.4088,2.0636,1.0797;.2023,-4.2279,-.134;3.9223,2.4932,-.134;-2.7331,1.0389,1.4355;-.4264,.8769,1.0651;-2.7507,2.3996,-.4848;-3.1321,1.0845,-1.5624;-.8743,.6345,-1.9269;-.4683,2.0627,-1.0113;-4.5672,-.5327,-.4066;-2.2813,-1.253,-1.4976;-3.0764,-2.1762,-.2318;.7911,-1.0001,-.9952;.9852,-1.167,.7409;-1.1958,-2.0101,1.7554;-4.1843,-1.7988,1.7329;-4.5376,-.3507,2.6487;-5.8008,-1.1029,1.6777;-6.3238,.9581,.5098;-5.1163,1.8809,-.3715;-5.1037,1.8698,1.3912;-.8331,-2.8775,-2.762;2.0818,.6008,-2.2258;2.0123,.7698,2.0421;3.8547,2.3054,-2.268;3.7892,2.4708,2.0063;.7847,-4.9066,.4688; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616103/Gau-18397.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616103/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF30/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RRS CONF30 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 1.7292 1.3995 0.968 1.3355 1.448 1.3368 1.3138 1.3108 1.344 1.5492 1.5473 1.5397 1.5412 1.5336 1.0976 1.5249 1.5283 1.0973 1.541 1.0896 1.0938 1.0949 1.0897 1.5269 1.5291 1.0983 1.0906 1.0914 1.504 1.0921 1.0927 1.0877 1.0912 1.0913 1.0908 1.09 1.0925 1.3901 1.3921 1.0794 1.3867 1.0835 1.3847 1.0839 1.3844 1.0813 1.3861 1.0813 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.9179 121.2086 109.2058 129.5736 103.1245 102.7217 109.9035 112.1287 110.8738 100.2714 108.6103 114.4612 104.0977 118.9297 104.5392 113.2378 108.5115 106.8813 104.2685 119.296 103.344 114.8976 107.6055 106.3888 106.6516 111.0866 110.6004 111.6677 111.0195 105.8869 104.7911 110.581 111.8022 111.099 112.7057 105.9705 113.6608 109.7959 108.643 109.1753 108.4442 106.8918 114.5056 106.8177 107.7651 111.0915 109.1185 107.2471 110.9489 111.0591 109.8265 108.8143 109.2103 106.8774 113.2818 110.8208 110.2061 106.8207 107.8172 107.664 110.7662 112.5997 110.768 107.329 107.4116 107.7459 121.4743 120.5251 117.974 110.4773 123.0846 126.4381 121.4669 119.5852 118.9477 121.4565 119.4905 119.0524 119.2614 120.4905 120.2478 119.2732 120.509 120.2173 114.4686 121.8911 123.6402 119.7419 119.6903 120.5676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 163.8906 -85.5029 43.8037 179.3084 0.4511 49.6243 173.0554 -71.9779 -131.7758 -8.3446 106.622 -0.3312 179.7736 -179.0632 1.0416 -0.4417 179.6877 0.0559 179.9467 0.2509 -179.881 158.0504 -74.8208 44.2646 39.8371 166.9659 -73.9486 -80.4983 46.6305 165.716 -160.7 69.449 -48.2999 -44.137 -173.988 68.2631 71.8869 -57.9641 -175.713 -62.8439 176.0504 58.0139 176.3013 55.1956 -62.8408 65.208 -55.8976 -173.9341 -21.5849 -143.4804 99.2379 -152.1739 85.9307 -31.3511 89.334 -32.5614 -149.8432 57.1043 179.7088 -63.7174 179.8014 -57.5941 58.9797 -60.7666 61.8379 178.4117 31.3008 -88.4909 153.6858 163.7288 43.9371 -73.8862 -78.001 162.2073 44.384 -167.759 71.0793 -46.9247 67.3523 -53.8094 -171.8134 -51.5997 -172.7614 69.2346 -5.8769 113.568 -127.6722 115.6505 -124.9046 -6.1448 -126.4312 -6.9863 111.7735 -61.7512 58.2932 177.3637 175.3032 -64.6524 54.4181 59.182 179.2264 -61.7031 -179.8889 59.9198 -60.8069 -54.6665 -174.8577 64.4156 62.4416 -57.7496 -178.4764 -100.3354 77.7514 22.1387 -159.7745 138.467 -43.4461 177.9218 -2.2806 -0.2122 179.5854 -178.0269 2.2451 0.1256 -179.6024 0.0952 179.9019 -179.7037 0.103 0.076 -179.6803 179.8052 0.0489 179.9364 0.1143 0.1293 -179.6928 179.9796 -0.1982 -0.2633 179.5589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2110.8605002141 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= 1.33D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.39D-07 NBFU= 655 Berny optimization. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00307 0.00339 0.00387 0.00412 0.00581 0.00631 0.00870 0.01256 0.01545 0.01617 0.02055 0.02142 0.02214 0.02238 0.02245 0.02264 0.02276 0.02278 0.02281 0.02283 0.02287 0.02580 0.02618 0.02676 0.03138 0.03510 0.03668 0.03865 0.03934 0.04263 0.04282 0.04723 0.04815 0.04944 0.05154 0.05204 0.05328 0.05395 0.05406 0.05451 0.05522 0.05627 0.05669 0.05806 0.06344 0.06704 0.07013 0.07137 0.07357 0.08148 0.09281 0.09810 0.10380 0.11067 0.12741 0.13277 0.14608 0.15657 0.15873 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16046 0.16139 0.16335 0.17164 0.17619 0.18799 0.20372 0.20875 0.21830 0.22000 0.22270 0.23258 0.23761 0.24772 0.24992 0.24997 0.25720 0.27331 0.27554 0.27978 0.28938 0.29042 0.29424 0.29601 0.29743 0.30471 0.30970 0.32626 0.33706 0.33926 0.34005 0.34099 0.34262 0.34381 0.34480 0.34538 0.34656 0.34689 0.34691 0.34744 0.34779 0.34847 0.34860 0.34875 0.35013 0.35359 0.35535 0.35594 0.35839 0.35842 0.36089 0.36437 0.39396 0.41902 0.43247 0.43598 0.47152 0.47196 0.47874 0.48114 0.49103 0.49959 0.53502 0.54453 0.57765 0.59897 0.68265 -6.34325255e-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 3.32897 2.68604 1.83494 2.56541 2.76090 2.54753 2.50485 2.49992 2.56522 2.94478 2.93872 2.92172 2.93308 2.91416 2.07347 2.90002 2.90394 2.07204 2.93254 2.06117 2.06931 2.07157 2.06161 2.90248 2.90715 2.07719 2.06104 2.05984 2.85750 2.06379 2.06613 2.05879 2.06813 2.06776 2.06661 2.06414 2.07028 2.64009 2.64448 2.03963 2.63431 2.05037 2.63029 2.05104 2.62679 2.04580 2.63038 2.04582 2.03901 1.89181 2.11627 1.90437 2.26254 1.79610 1.79457 1.91215 1.94710 1.92208 1.75566 1.91044 2.00841 1.81442 2.07473 1.81084 1.98790 1.89851 1.86499 1.81823 2.07436 1.79382 2.01394 1.88726 1.85803 1.86108 1.93676 1.92425 1.95275 1.93485 1.85531 1.83088 1.92091 1.94929 1.93651 1.97216 1.85552 1.97222 1.92363 1.89111 1.91142 1.89473 1.86746 1.99803 1.86260 1.87929 1.93353 1.89600 1.89115 1.94630 1.93059 1.90485 1.90318 1.90925 1.86792 1.96637 1.92489 1.92524 1.86161 1.89810 1.88484 1.92959 1.96231 1.92757 1.87961 1.87834 1.88352 2.11878 2.10230 2.06160 1.92971 2.14493 2.20854 2.11900 2.08707 2.07711 2.11872 2.08516 2.07930 2.07764 2.10947 2.09608 2.07791 2.10984 2.09543 2.00000 2.12554 2.15764 2.08635 2.08535 2.11148 2.87631 -1.47838 0.77411 -3.13766 0.00687 0.88550 3.03130 -1.22458 -2.25970 -0.11391 1.91340 -0.00549 3.14062 3.13937 0.00229 -0.00629 3.13658 0.00152 3.13840 0.00315 -3.13974 2.74653 -1.30505 0.76170 0.69415 2.92576 -1.29068 -1.42739 0.80422 2.87097 -2.79379 1.21874 -0.82624 -0.76731 -3.03796 1.20025 1.28338 -0.98727 -3.03226 -1.11133 3.06485 0.98950 3.06862 0.96162 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-0.00005 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00039 -0.00036 -0.00041 -0.00037 -0.00041 -0.00038 0.00004 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 3.32897 2.68604 1.83494 2.56541 2.76090 2.54754 2.50485 2.49991 2.56522 2.94478 2.93873 2.92172 2.93307 2.91415 2.07347 2.90001 2.90392 2.07204 2.93253 2.06117 2.06931 2.07157 2.06161 2.90248 2.90714 2.07719 2.06104 2.05984 2.85751 2.06379 2.06613 2.05879 2.06813 2.06776 2.06661 2.06414 2.07028 2.64009 2.64448 2.03963 2.63431 2.05037 2.63029 2.05104 2.62678 2.04580 2.63039 2.04582 2.03901 1.89179 2.11628 1.90437 2.26253 1.79610 1.79457 1.91217 1.94708 1.92206 1.75570 1.91042 2.00842 1.81444 2.07472 1.81085 1.98786 1.89851 1.86501 1.81825 2.07435 1.79382 2.01392 1.88726 1.85804 1.86109 1.93676 1.92424 1.95277 1.93484 1.85532 1.83089 1.92090 1.94928 1.93651 1.97216 1.85553 1.97223 1.92360 1.89112 1.91143 1.89474 1.86746 1.99803 1.86261 1.87929 1.93352 1.89598 1.89117 1.94631 1.93058 1.90486 1.90317 1.90926 1.86792 1.96636 1.92490 1.92524 1.86161 1.89811 1.88484 1.92958 1.96230 1.92757 1.87962 1.87835 1.88352 2.11878 2.10230 2.06160 1.92971 2.14492 2.20855 2.11901 2.08707 2.07711 2.11872 2.08516 2.07930 2.07764 2.10947 2.09608 2.07792 2.10984 2.09542 2.00000 2.12553 2.15765 2.08635 2.08535 2.11148 2.87640 -1.47825 0.77422 -3.13740 0.00717 0.88566 3.03146 -1.22440 -2.25958 -0.11378 1.91355 -0.00576 3.14049 3.13913 0.00220 -0.00652 3.13651 0.00165 3.13837 0.00322 -3.13983 2.74640 -1.30521 0.76157 0.69402 2.92559 -1.29082 -1.42754 0.80403 2.87081 -2.79374 1.21881 -0.82618 -0.76722 -3.03785 1.20034 1.28346 -0.98717 -3.03217 -1.11140 3.06478 0.98942 3.06856 0.96155 -1.11381 1.10734 -0.99967 -3.07503 -0.37610 -2.50679 1.72559 -2.66021 1.49229 -0.55852 1.54510 -0.58559 -2.63640 1.00408 -3.13424 -1.09627 -3.13119 -0.98632 1.05165 -1.03435 1.11052 -3.13470 0.54150 -1.54269 2.68378 2.84760 0.76341 -1.29331 -1.35796 2.84103 0.78432 -2.91352 1.24850 -0.80216 1.19113 -0.93004 -2.98070 -0.90258 -3.02375 1.20878 -0.09992 1.97379 -2.22734 2.02064 -2.18884 -0.10678 -2.19477 -0.12107 1.96099 -1.01602 1.06188 -3.14074 3.11554 -1.08974 0.99083 1.08226 -3.12303 -1.04246 -3.11997 1.06189 -1.04301 -0.93989 -3.04122 1.13707 1.11057 -0.99076 -3.09566 -1.77715 1.32964 0.35985 -2.81655 2.39725 -0.77914 3.10532 -0.03938 -0.00226 3.13623 -3.10647 0.03809 0.00145 -3.13718 -0.00012 3.13903 -3.13862 0.00053 0.00172 -3.13624 3.14036 0.00240 3.14141 0.00341 0.00224 -3.13576 3.14099 -0.00419 -0.00421 3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001462 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.533154e-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 1.7616 1.4214 0.971 1.3576 1.461 1.3481 1.3255 1.3229 1.3575 1.5583 1.5551 1.5461 1.5521 1.5421 1.0972 1.5346 1.5367 1.0965 1.5518 1.0907 1.095 1.0962 1.091 1.5359 1.5384 1.0992 1.0907 1.09 1.5121 1.0921 1.0933 1.0895 1.0944 1.0942 1.0936 1.0923 1.0955 1.3971 1.3994 1.0793 1.394 1.085 1.3919 1.0854 1.39 1.0826 1.3919 1.0826 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.3928 121.2535 109.1121 129.6341 102.9091 102.821 109.5583 111.5607 110.1268 100.5919 109.4602 115.0735 103.9585 118.8733 103.7534 113.8984 108.7764 106.856 104.1771 118.8521 102.7784 115.3905 108.1322 106.4571 106.6318 110.9684 110.2516 111.8844 110.8588 106.3017 104.9016 110.0599 111.686 110.954 112.9962 106.3136 113.0001 110.2157 108.3529 109.5163 108.56 106.9973 114.4784 106.7193 107.6755 110.7829 108.6326 108.355 111.5149 110.6147 109.14 109.0442 109.3922 107.0241 112.6648 110.2883 110.3083 106.6621 108.7532 107.9932 110.5575 112.432 110.4417 107.6939 107.6209 107.9177 121.397 120.4528 118.1211 110.5643 122.8952 126.5399 121.41 119.5802 119.0095 121.3937 119.4708 119.1352 119.04 120.8635 120.0963 119.0557 120.8849 120.059 114.5918 121.7842 123.6239 119.5388 119.482 120.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 164.8006 -84.7047 44.3535 -179.7747 0.3939 50.7354 173.6804 -70.1635 -129.4714 -6.5264 109.6296 -0.3145 179.9441 179.8727 0.1313 -0.3604 179.7126 0.0873 179.8171 0.1805 -179.894 157.3643 -74.7736 43.6424 39.7716 167.6336 -73.9503 -81.7837 46.0784 164.4944 -160.0726 69.8287 -47.3401 -43.9635 -174.0622 68.7691 73.5321 -56.5667 -173.7354 -63.6746 175.603 56.6945 175.8192 55.0969 -63.8117 63.4516 -57.2707 -176.1793 -21.5558 -143.6339 98.8627 -152.4272 85.4947 -32.0088 88.5192 -33.559 -151.0624 57.5291 -179.5787 -62.8112 -179.4032 -56.511 60.2566 -59.2629 63.6293 -179.6031 31.0262 -88.389 153.7698 163.1567 43.7415 -74.0997 -77.8045 162.7803 44.9391 -166.9268 71.5382 -45.9561 68.2517 -53.2833 -170.7775 -51.709 -173.244 69.2618 -5.7208 113.094 -127.6132 115.7773 -125.408 -6.1151 -125.7484 -6.9336 112.3592 -58.209 60.846 -179.9465 178.5109 -62.4341 56.7734 62.0129 -178.9322 -59.7246 -178.7587 60.8439 -59.7582 -53.8492 -174.2466 65.1513 63.6328 -56.7646 -177.3668 -101.8007 76.2034 20.641 -161.3549 137.3759 -44.62 177.9197 -2.2585 -0.1294 179.6923 -177.9853 2.1839 0.0831 -179.7478 -0.0069 179.853 -179.8296 0.0302 0.0983 -179.6933 179.9297 0.1381 179.9891 0.1952 0.1281 -179.6657 179.9659 -0.2401 -0.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0584640886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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7.499535 6.295598 7.254692 7.032568 5.193291 4.811226 4.166678 3.705224 3.768870 6.044054 7.442504 7.741184 9.296135 9.108260 9.100066 4.165772 6.210164 5.961707 8.224894 8.037222 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4286,-.9516,.1031;2.0577,-.0523,1.7357;2.0847,2.0967,-.3449;1.9678,2.6533,.8877;1.3418,4.1321,-.6992;1.8263,-.3189,.3589;2.3466,-1.7455,.0091;.3101,-.4853,.056;1.5468,-2.1342,-1.263;.2742,-1.2462,-1.2763;3.8666,-1.9742,-.1145;2.5583,.7252,-.5156;-.6017,.7491,.1346;4.6359,-1.5967,1.1601;4.1559,-3.4418,-.4737;-2.0631,.3606,.1273;1.7097,2.9988,-1.2739;-2.8407,.4744,-1.0278;-2.6629,-.1651,1.2771;-4.1765,.0763,-1.0465;-3.9953,-.5677,1.2803;1.515,3.8703,.6214;-4.7416,-.4446,.1118;1.9991,-2.3626,.8471;-.0219,-1.1676,.8476;1.3009,-3.1969,-1.26;2.1522,-1.9614,-2.159;.2982,-.5392,-2.1138;-.646,-1.8216,-1.3873;4.2426,-1.36,-.945;2.4521,.4859,-1.5743;3.6189,.7076,-.2644;-.4082,1.4239,-.702;-.3778,1.3025,1.0506;1.9577,.9021,1.884;4.4876,-.5563,1.4473;4.2961,-2.2064,2.003;5.7069,-1.7748,1.0241;5.2335,-3.6154,-.5412;3.7124,-3.7324,-1.4287;3.7601,-4.11,.299;1.7174,2.7879,-2.3324;-2.4009,.8835,-1.9314;-2.0802,-.2594,2.1879;-4.7716,.1706,-1.9459;-4.4525,-.9687,2.176;1.3074,4.5833,1.4042; 0.3448079 0.1264476 0.1029768 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= 669 669 669 669 669 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= 1.42D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.89D-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= 674 674 674 674 674 MxSgAt= 47 MxSgA2= 47. 1 9.58605387e-01 -4.77258261e-01 -8.13906940e-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 0.010629934 0.010187140 -0.000223337 -0.000974934 -0.002853087 0.011700965 -0.007228776 0.008300934 -0.003969252 -0.001659204 -0.000084206 0.019103557 0.009347097 -0.008892875 -0.008539375 -0.001566645 0.004179654 -0.007918315 -0.002339381 0.001800212 0.002202195 0.002861882 0.001280569 0.001640457 -0.002125928 0.004415622 -0.003063654 0.001870360 0.003322129 -0.004033074 -0.001443273 -0.000878267 -0.000795266 -0.006975471 0.000742825 -0.002978741 0.001347004 -0.004111157 -0.000237914 -0.001163505 -0.003443939 0.002420601 -0.003116999 0.003077652 -0.001276546 -0.000187547 -0.002140977 -0.000008195 -0.003957413 0.005563039 -0.015993951 -0.001682200 -0.001953076 -0.004704847 -0.001909184 -0.001597888 0.004875297 0.001309923 0.000895473 -0.005292011 0.001177815 0.001417420 0.005165346 0.010088770 -0.011657450 0.008311640 -0.004671368 -0.004257212 0.000135113 0.000455856 -0.001178165 0.000527471 -0.000409782 -0.001136915 0.000635696 -0.000274700 0.000861484 0.000359800 -0.000542964 -0.000641744 -0.000634937 0.000331819 -0.000947217 -0.000578031 0.000889269 0.000567172 0.000015368 0.000271574 -0.000254894 -0.000679728 0.000664410 0.000645326 0.000157312 0.000900724 0.000160998 0.001260988 -0.000991339 -0.000459336 -0.000334477 -0.000879368 -0.000615098 0.000684373 0.001498178 -0.002318447 -0.000239692 0.002140579 -0.000723555 -0.000039223 0.000923832 0.001149729 0.001460536 -0.002231211 -0.000221245 -0.000215939 -0.001859560 -0.000732312 0.000162498 0.000273428 0.000895662 -0.001244537 0.000680959 0.000967963 0.001786111 -0.000225071 0.000398782 0.000046222 -0.000485419 -0.000464281 -0.001013192 -0.000554444 -0.000377059 0.000968137 0.000773683 0.000659050 -0.000705159 0.000751358 0.000725813 0.000678440 0.000267233 -0.000274248 0.000421269 0.019103557 0.003974961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37422858403 -1400.37424324243 -0.000014658402 -1400.37424330398 -0.000000061543 -1400.37424340089 -0.000000096917 -1400.37424340617 -0.000000005277 -1400.37424340775 -0.000000001585 -1400.37424340774 0.000000000018 -1400.37424340770 0.000000000034 -1400.37424340768 0.000000000021 -1400.37424341 9 1.395139399742e+03 -7.474688880484e+03 2.581115458894e+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) PT114257.300S 2021-08-31T04:10:44.000 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 0.374737 -0.145536 0.158196 -0.177144 -0.128632 -0.144044 0.803401 -0.152591 -0.805469 -0.483025 0.129537 -0.668684 -0.408669 -0.526608 -0.500081 0.200793 -0.013493 -0.240989 -0.207857 -0.750844 -0.608453 -0.059084 0.616900 0.157976 0.178318 0.166127 0.163896 0.162598 0.171357 0.126258 0.155627 0.205448 0.161901 0.180945 0.257048 0.150803 0.149059 0.128823 0.138902 0.140775 0.143606 0.137248 0.111189 0.122939 0.142986 0.144923 0.138888 -0.00000 -101.55353 -19.12078 -14.42368 -14.36188 -14.32477 -10.25934 -10.24646 -10.24158 -10.24038 -10.23941 -10.19418 -10.19173 -10.19171 -10.18862 -10.18783 -10.18427 -10.18391 -10.18301 -10.18191 -10.17776 -10.17706 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23.91110 23.92893 23.93965 23.94940 23.95533 23.96938 23.97464 23.98682 24.00316 24.06606 24.09276 24.17277 25.83680 26.11632 26.60892 35.47684 35.52891 35.67225 49.99565 215.77229 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 0.385213 -0.150986 0.152135 -0.179530 -0.130986 -0.109678 0.775080 -0.170091 -0.799572 -0.483144 0.139204 -0.707745 -0.399978 -0.532551 -0.499366 0.229683 -0.021235 -0.243478 -0.186333 -0.766439 -0.648427 -0.056734 0.644650 0.159138 0.177959 0.167077 0.162465 0.161210 0.169725 0.125620 0.157227 0.207906 0.159416 0.183676 0.255186 0.155929 0.147350 0.129979 0.139965 0.141408 0.144436 0.140824 0.112612 0.125524 0.145271 0.147158 0.143250 -0.00000 1.03920391e+00 -4.52958188e-01 -8.46262051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6414 -1.1513 -2.1510 3.5957 -161.5914 -158.3240 -142.2436 -2.4646 -6.5359 2.3881 -7.5384 -4.2710 11.8094 -2.4646 -6.5359 2.3881 108.4827 -56.0607 -7.1876 -1.2900 10.0579 -22.0036 -19.5704 13.0179 35.9753 7.7470 -10330.5745 -3714.1672 -923.8231 -24.1411 -9.4881 -17.4467 180.3900 -29.8812 -21.4515 -2261.5507 -1738.3551 -703.2557 -35.2389 32.3286 39.1865 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1400.3742434 4.775E-9 7.152E-6 -1.9439062,-4.9581482,6.9020544,-3.0943541,6.3541967,-1.2097804 C01 [X(C18H24Cl1N3O1)] -1.247036 0.0765692 -0.6635614 0.000006164 0.000004796 0.000001117 -0.000000253 0.000004844 0.000002350 0.000037107 0.000020393 0.000002543 -0.000021748 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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:5.2671,3.6464,-.1266;-1.6993,-1.1694,1.8152;-1.1288,-2.7387,-.6667;-.6052,-3.3777,.4105;.3406,-4.1471,-1.4897;-1.8107,-.6084,.514;-2.9298,.476,.5075;-.5702,.2589,.1574;-2.5688,1.3794,-.7019;-1.0583,1.1619,-.9835;-4.4042,.0246,.5319;-2.1562,-1.7113,-.513;.7775,-.4386,-.0849;-4.7423,-.8558,1.7442;-5.3354,1.249,.5102;1.9195,.5523,-.1028;-.5522,-3.2174,-1.7873;2.4901,.9836,-1.3029;2.4065,1.0949,1.0916;3.5142,1.9293,-1.3219;3.4289,2.0394,1.0952;.273,-4.2072,-.1353;3.9733,2.4508,-.118;-2.7538,1.0381,1.4332;-.4424,.8791,1.0526;-2.7964,2.4248,-.4899;-3.1715,1.1043,-1.5738;-.907,.6638,-1.9482;-.4945,2.0948,-1.0286;-4.6059,-.5488,-.384;-2.3205,-1.2815,-1.5019;-3.0745,-2.2062,-.1969;.7637,-.9836,-1.0312;.9476,-1.1744,.7057;-1.1852,-1.9907,1.7518;-4.1281,-1.7542,1.795;-4.5693,-.3044,2.6736;-5.7956,-1.1509,1.7173;-6.3825,.9358,.5496;-5.2042,1.8566,-.3879;-5.1475,1.8881,1.3799;-.8064,-2.8631,-2.7746;2.134,.5748,-2.2427;1.9819,.7722,2.0369;3.9516,2.2555,-2.2569;3.8028,2.4501,2.0245;.8764,-4.871,.4642; Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization ipconazole_RRS CONF30 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:5.2671,3.6464,-.1266;-1.6993,-1.1694,1.8152;-1.1288,-2.7387,-.6667;-.6052,-3.3777,.4105;.3406,-4.1471,-1.4897;-1.8107,-.6084,.514;-2.9298,.476,.5075;-.5702,.2589,.1574;-2.5688,1.3794,-.7019;-1.0583,1.1619,-.9835;-4.4042,.0246,.5319;-2.1562,-1.7113,-.513;.7775,-.4386,-.0849;-4.7423,-.8558,1.7442;-5.3354,1.249,.5102;1.9195,.5523,-.1028;-.5522,-3.2174,-1.7873;2.4901,.9836,-1.3029;2.4065,1.0949,1.0916;3.5142,1.9293,-1.3219;3.4289,2.0394,1.0952;.273,-4.2072,-.1353;3.9733,2.4508,-.118;-2.7538,1.0381,1.4332;-.4424,.8791,1.0526;-2.7964,2.4248,-.4899;-3.1715,1.1043,-1.5738;-.907,.6638,-1.9482;-.4945,2.0948,-1.0286;-4.6059,-.5488,-.384;-2.3205,-1.2815,-1.5019;-3.0745,-2.2062,-.1969;.7637,-.9836,-1.0312;.9476,-1.1744,.7057;-1.1852,-1.9907,1.7518;-4.1281,-1.7542,1.795;-4.5693,-.3044,2.6736;-5.7956,-1.1509,1.7173;-6.3825,.9358,.5496;-5.2042,1.8566,-.3879;-5.1475,1.8881,1.3799;-.8064,-2.8631,-2.7746;2.134,.5748,-2.2427;1.9819,.7722,2.0369;3.9516,2.2555,-2.2569;3.8028,2.4501,2.0245;.8764,-4.871,.4642; Optimization ipconazole_RRS CONF30 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/CONF30/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 1.7616 1.4214 0.971 1.3576 1.461 1.3481 1.3255 1.3229 1.3575 1.5583 1.5551 1.5461 1.5521 1.5421 1.0972 1.5346 1.5367 1.0965 1.5518 1.0907 1.095 1.0962 1.091 1.5359 1.5384 1.0992 1.0907 1.09 1.5121 1.0921 1.0933 1.0895 1.0944 1.0942 1.0936 1.0923 1.0955 1.3971 1.3994 1.0793 1.394 1.085 1.3919 1.0854 1.39 1.0826 1.3919 1.0826 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.3928 121.2535 109.1121 129.6341 102.9091 102.821 109.5583 111.5607 110.1268 100.5919 109.4602 115.0735 103.9585 118.8733 103.7534 113.8984 108.7764 106.856 104.1771 118.8521 102.7784 115.3905 108.1322 106.4571 106.6318 110.9684 110.2516 111.8844 110.8588 106.3017 104.9016 110.0599 111.686 110.954 112.9962 106.3136 113.0001 110.2157 108.3529 109.5163 108.56 106.9973 114.4784 106.7193 107.6755 110.7829 108.6326 108.355 111.5149 110.6147 109.14 109.0442 109.3922 107.0241 112.6648 110.2883 110.3083 106.6621 108.7532 107.9932 110.5575 112.432 110.4417 107.6939 107.6209 107.9177 121.397 120.4528 118.1211 110.5643 122.8952 126.5399 121.41 119.5802 119.0095 121.3937 119.4708 119.1352 119.04 120.8635 120.0963 119.0557 120.8849 120.059 114.5918 121.7842 123.6239 119.5388 119.482 120.9789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 164.8006 -84.7047 44.3535 -179.7747 0.3939 50.7354 173.6804 -70.1635 -129.4714 -6.5264 109.6296 -0.3145 179.9441 179.8727 0.1313 -0.3604 179.7126 0.0873 179.8171 0.1805 -179.894 157.3643 -74.7736 43.6424 39.7716 167.6336 -73.9503 -81.7837 46.0784 164.4944 -160.0726 69.8287 -47.3401 -43.9635 -174.0622 68.7691 73.5321 -56.5667 -173.7354 -63.6746 175.603 56.6945 175.8192 55.0969 -63.8117 63.4516 -57.2707 -176.1793 -21.5558 -143.6339 98.8627 -152.4272 85.4947 -32.0088 88.5192 -33.559 -151.0624 57.5291 -179.5787 -62.8112 -179.4032 -56.511 60.2566 -59.2629 63.6293 -179.6031 31.0262 -88.389 153.7698 163.1567 43.7415 -74.0997 -77.8045 162.7803 44.9391 -166.9268 71.5382 -45.9561 68.2517 -53.2833 -170.7775 -51.709 -173.244 69.2618 -5.7208 113.094 -127.6132 115.7773 -125.408 -6.1151 -125.7484 -6.9336 112.3592 -58.209 60.846 -179.9465 178.5109 -62.4341 56.7734 62.0129 -178.9322 -59.7246 -178.7587 60.8439 -59.7582 -53.8492 -174.2466 65.1513 63.6328 -56.7646 -177.3668 -101.8007 76.2034 20.641 -161.3549 137.3759 -44.62 177.9197 -2.2585 -0.1294 179.6923 -177.9853 2.1839 0.0831 -179.7478 -0.0069 179.853 -179.8296 0.0302 0.0983 -179.6933 179.9297 0.1381 179.9891 0.1952 0.1281 -179.6657 179.9659 -0.2401 -0.2407 179.5533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00191 0.00227 0.00314 0.00333 0.00404 0.00622 0.00696 0.00882 0.01035 0.01565 0.01720 0.01731 0.01747 0.01987 0.02028 0.02068 0.02234 0.02361 0.02542 0.02595 0.02826 0.02886 0.03404 0.03675 0.03770 0.03909 0.03929 0.04040 0.04126 0.04288 0.04320 0.04378 0.04390 0.04444 0.04545 0.04587 0.04614 0.04738 0.04784 0.04916 0.05292 0.05489 0.05796 0.05916 0.06313 0.06558 0.06737 0.07128 0.07241 0.07596 0.08064 0.08568 0.09666 0.10034 0.10876 0.11285 0.11548 0.11619 0.11699 0.11935 0.11957 0.12385 0.12630 0.13119 0.13654 0.14252 0.14478 0.15300 0.15858 0.16139 0.16456 0.17618 0.18030 0.18466 0.18774 0.19069 0.19434 0.19645 0.20209 0.20285 0.20510 0.22062 0.22859 0.23387 0.23699 0.24330 0.25269 0.25809 0.26132 0.26493 0.27269 0.28230 0.28612 0.29249 0.29356 0.30969 0.31423 0.31887 0.32155 0.32238 0.32574 0.32597 0.32760 0.32976 0.33028 0.33240 0.33271 0.33655 0.33742 0.33907 0.33941 0.34032 0.34171 0.34684 0.35202 0.35315 0.35498 0.35939 0.36119 0.36541 0.36910 0.37142 0.38142 0.40916 0.41024 0.41881 0.45071 0.46275 0.46350 0.48561 0.50427 0.50648 0.53383 0.60007 Angle between quadratic step and forces= 72.04 degrees. 1 2 0.00056654 0.00000020 0.00000012 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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-3.12009 1.06176 -1.04314 -0.94004 -3.04137 1.13692 1.11044 -0.99090 -3.09579 -1.77776 1.32908 0.35919 -2.81716 2.39658 -0.77976 3.10537 -0.03931 -0.00225 3.13624 -3.10652 0.03805 0.00144 -3.13717 -0.00012 3.13904 -3.13863 0.00052 0.00172 -3.13624 3.14034 0.00238 3.14142 0.00341 0.00224 -3.13577 3.14098 -0.00419 -0.00421 3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003233 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.548707e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.1180937453 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 -0.0583153051 0.000000 8.688663 0.000000 9.053663 2.991301 0.000000 9.171186 2.836746 1.357556 0.000000 9.320227 4.893919 2.195517 2.257708 0.000000 8.283089 1.421391 2.529211 3.022127 4.600567 0.000000 8.811569 2.435502 3.867312 4.501613 6.004761 1.558308 0.000000 6.754983 2.462377 3.158601 3.645640 4.791187 1.555104 2.395319 0.000000 8.177523 3.686201 4.362667 5.265288 6.294982 2.450360 1.552120 2.447058 0.000000 6.849652 3.698413 3.914031 4.770392 5.513467 2.437707 2.489188 1.534623 1.551832 0.000000 10.348217 3.223218 4.449769 5.101313 6.633505 2.669679 1.542107 3.859381 2.593548 3.845129 0.000000 9.162948 2.433762 1.461006 2.456739 3.622284 1.546105 2.534580 2.616607 3.123798 3.111574 3.026374 0.000000 6.070117 3.206035 3.043433 3.285644 3.989592 2.661975 3.864106 1.536697 3.857846 2.595934 5.238758 3.226315 0.000000 11.133633 3.059958 4.734436 5.025424 6.864918 3.188857 2.566733 4.600763 3.962777 5.008312 1.535927 3.537674 5.829861 0.000000 10.888846 4.557729 5.914531 6.617516 8.082972 3.984128 2.526723 4.879747 3.023333 4.531287 1.538396 4.462932 6.369393 2.510872 0.000000 4.558576 4.442802 4.521130 4.699209 5.147850 3.955024 4.888181 2.520386 4.603003 3.164538 6.377351 4.680092 1.512126 7.055045 7.314022 0.000000 9.150589 4.299754 1.348097 2.204258 1.322899 3.699482 4.955760 3.983285 5.135598 4.481064 5.543187 2.542562 3.519548 5.967028 6.935822 4.812155 0.000000 4.023151 5.648797 5.230395 5.615883 5.565927 4.932816 5.736788 3.467418 5.109791 3.567175 7.198449 5.429043 2.537614 8.060756 8.037183 1.397076 5.209473 0.000000 4.022114 4.744249 5.503300 5.434921 6.197516 4.584761 5.403801 3.229937 5.296368 4.039237 6.916996 5.591761 2.527805 7.438845 7.765270 1.399397 5.969698 2.398567 0.000000 2.729466 6.828078 6.616366 6.937893 6.857234 6.177737 6.854451 4.654042 6.139125 4.648716 8.352526 6.786806 3.824467 9.237219 9.062790 2.434145 6.575690 1.394015 2.783524 0.000000 2.730266 6.092010 6.834233 6.788785 7.381830 5.899339 6.574430 4.476852 6.295823 5.022506 8.107654 6.917156 3.816202 8.693178 8.819297 2.434125 7.196591 2.783299 1.391892 2.421054 0.000000 9.307036 4.113692 2.098559 1.325510 1.357457 4.208863 5.709904 4.554445 6.293347 5.596313 6.342643 3.503265 3.802535 6.318005 7.851121 5.036370 2.095171 5.764040 5.845461 7.040594 7.105909 0.000000 1.761617 7.001543 7.298230 7.430636 7.655774 6.573710 7.207287 5.052121 6.654947 5.265700 8.745976 7.419599 4.308578 9.505972 9.407008 2.796959 7.442813 2.399313 2.399316 1.390035 1.391938 7.617277 0.000000 8.577361 2.476050 4.616676 5.016160 6.708541 2.108373 1.097231 2.646275 2.170097 2.954692 2.136185 3.421106 4.117629 2.763619 2.749746 4.943162 5.772951 5.915003 5.171914 6.904450 6.272346 6.255730 7.046701 0.000000 6.453498 2.521389 4.063868 4.308041 5.686710 2.091626 2.578129 1.096478 2.801753 2.145849 4.086165 3.478228 2.125650 4.687936 4.936806 2.649625 4.985728 3.762835 2.857402 4.732386 4.041706 5.271915 4.831117 2.347854 0.000000 8.163648 4.408545 5.428936 6.267501 7.350515 3.343591 2.193263 3.172688 1.090726 2.204465 3.064296 4.185409 4.597350 4.420380 2.971406 5.088810 6.209140 5.539410 5.598274 6.384439 6.435500 7.316423 6.780012 2.371278 3.210858 0.000000 8.931226 4.338463 4.445602 5.532787 6.318107 3.023850 2.187419 3.237007 1.095033 2.194860 2.668211 3.175445 4.493460 4.161556 3.007783 5.327895 5.057917 5.669327 6.182133 6.741052 7.180730 6.491921 7.414915 3.036571 3.794224 1.749084 0.000000 7.094708 4.260439 3.642530 4.689179 4.991106 2.915018 3.187033 2.170449 2.196960 1.096228 4.334695 3.043182 2.743100 5.536430 5.098692 3.377468 3.900627 3.472664 4.517338 4.641228 5.473127 5.329678 5.510139 3.870947 3.044155 2.966066 2.337047 0.000000 6.034682 4.493701 4.888318 5.659661 6.314352 3.379222 3.303151 2.186908 2.218372 1.090959 4.691114 4.184888 2.987725 5.868382 5.149534 3.010603 5.366361 3.196513 3.729762 4.022779 4.461672 6.411095 4.573566 3.504447 2.410767 2.387026 2.905959 1.750365 0.000000 10.730408 3.697290 4.118929 4.963876 6.215994 2.936450 2.157268 4.151163 2.822847 3.983860 1.099203 2.714633 5.392747 2.154549 2.136250 6.623587 5.052037 7.317481 7.352055 8.541385 8.569943 6.103201 9.092369 3.041427 4.629957 3.482419 2.491121 4.195036 4.930237 0.000000 9.151390 3.376636 2.059341 3.315670 3.910635 2.185552 2.738171 2.861780 2.789617 2.798620 3.191271 1.090655 3.509346 4.072298 4.420604 4.826789 2.637370 5.320949 5.892233 6.662206 7.129436 4.141630 7.447028 3.766025 3.836743 3.871361 2.534041 2.445652 3.867543 2.647583 0.000000 10.190210 2.648591 2.071168 2.799817 4.135356 2.157654 2.776908 3.531852 3.656105 4.003475 2.697403 1.090018 4.239607 2.893687 4.189292 5.705969 3.148567 6.508681 6.526793 7.859895 7.873286 3.900386 8.447850 3.644942 4.243578 4.648580 3.586701 4.000181 5.083953 2.264367 1.768164 0.000000 6.522005 3.768666 2.606648 3.111940 3.224387 3.025868 4.259089 2.176214 4.098441 2.815115 5.492428 3.053440 1.092113 6.167253 6.675262 2.134698 2.700487 2.631449 3.394951 4.016798 4.556724 3.381588 4.788696 4.746890 3.044106 4.958261 4.487628 2.519115 3.325587 5.425862 3.134049 4.113652 0.000000 6.526199 2.869950 2.939701 2.711621 3.745036 2.822258 4.218651 2.158381 4.568107 3.512097 5.487169 3.377393 1.093347 5.792598 6.736939 2.140051 3.555002 3.327329 2.725246 4.509019 4.078845 3.218768 4.793338 4.373096 2.503807 5.329237 5.230180 3.723129 3.971743 5.693802 3.945273 4.249264 1.757070 0.000000 8.771450 0.971008 2.532102 2.014773 4.181557 1.958108 3.267488 2.825127 4.392296 4.175715 3.988902 2.479952 3.103972 3.733729 5.409335 4.421072 3.798714 5.629035 4.780942 6.848208 6.161416 3.255779 7.059346 3.425708 3.045718 5.207464 4.958177 4.562188 4.989875 4.282690 3.518250 2.722715 3.543683 2.511857 0.000000 11.005814 2.498282 4.003067 4.118693 6.040248 2.885106 2.840236 4.403719 4.299402 5.064258 2.199003 3.035980 5.415602 1.089466 3.482390 6.744955 5.268816 7.803366 7.163273 9.038027 8.484586 5.395580 9.325988 3.133072 4.590086 4.945454 4.520445 5.498433 5.999138 2.535582 3.789472 2.298307 5.701779 5.223453 2.952630 0.000000 10.963806 3.118008 5.377730 5.502835 7.497110 3.516564 2.826505 4.758319 4.269840 5.277462 2.173131 4.237600 6.017903 1.094406 2.771344 7.109637 6.672468 8.204065 7.288525 9.289524 8.482666 6.824135 9.400039 2.576257 4.589040 4.538675 4.688183 5.975844 6.005528 3.067571 4.842189 3.753862 6.528984 5.921555 3.891672 1.751685 0.000000 12.198274 4.097559 5.475735 5.797208 7.544275 4.197826 3.510423 5.632586 4.761017 5.923302 2.173239 4.305139 6.852780 1.094211 2.725443 8.107819 6.636734 9.073641 8.527011 10.266245 9.780401 7.042793 10.572272 3.758315 5.763591 5.162581 4.775284 6.373940 6.795295 2.488675 4.738880 3.490396 7.113843 6.818664 4.686376 1.775032 1.770552 0.000000 11.979892 5.288293 6.525490 7.211337 8.671490 4.825645 3.483389 5.864695 4.038236 5.545137 2.178112 5.098827 7.318212 2.706867 1.093605 8.336404 7.530071 9.064028 8.807144 10.120906 9.888307 8.438858 10.487316 3.736121 5.961560 4.019628 3.853287 6.024394 6.205009 2.496352 5.062108 4.623041 7.566406 7.629321 6.084495 3.724150 3.055720 2.462149 0.000000 10.626377 5.127829 6.148371 7.013306 8.246373 4.290118 2.807213 4.931896 2.696596 4.245671 2.200498 4.694222 6.414012 3.480849 1.092295 7.247704 7.024518 7.797495 7.790518 8.768511 8.761450 8.175094 9.200687 3.160821 5.069972 2.475989 2.470660 4.724668 4.759010 2.478624 4.405027 4.591120 6.640446 6.944527 5.960864 4.354375 3.800826 3.718418 1.764992 0.000000 10.668884 4.628991 6.461034 7.021477 8.647386 4.256319 2.770055 5.010011 3.353000 4.778553 2.178102 5.048441 6.531769 2.797426 1.095543 7.343363 7.563945 8.145426 7.600999 9.073319 8.582421 8.296341 9.260097 2.540679 4.823120 3.051524 3.639177 5.527808 5.243450 3.056607 5.132565 4.852538 7.000132 6.854370 5.557209 3.804905 2.610558 3.125545 1.766792 1.769075 0.000000 9.288319 4.973160 2.136067 3.232688 2.148308 4.111805 5.141032 4.289445 5.039880 4.412712 5.675925 2.874582 3.952326 6.319844 6.943420 5.121884 1.079326 5.275432 6.398124 6.613961 7.546337 3.152404 7.625050 6.059441 5.365028 6.094396 4.772355 3.623775 5.265594 5.050487 2.532513 3.495718 3.006123 4.247443 4.625221 5.757123 7.098550 6.928327 7.521617 6.878368 7.660212 0.000000 4.871269 5.848305 4.910072 5.492270 5.106786 4.955793 5.763275 3.629426 5.013705 3.481498 7.123837 5.159791 2.742849 8.076212 7.989045 2.150727 4.669406 1.085008 3.385650 2.141851 3.868264 5.547282 3.378955 6.133262 4.193971 5.550097 5.373593 3.056551 3.270076 7.081166 4.882328 6.248780 2.402930 3.627746 5.792672 7.806421 8.359253 9.029857 8.969800 7.676690 8.238188 4.554969 0.000000 4.871814 4.167698 5.414084 5.153663 6.271405 4.313846 5.152841 3.210789 5.345861 4.303144 6.603470 5.458353 2.723803 6.924608 7.490027 2.151934 6.079701 3.384884 1.085364 3.868862 2.141593 5.695065 3.380428 4.781368 2.618708 5.652233 6.301148 4.923304 4.156778 7.141709 5.937297 6.279169 3.739082 2.575110 4.212573 6.616064 6.669478 8.018074 8.497119 7.661255 7.245963 6.643853 4.286896 0.000000 2.864107 7.761691 7.299399 7.720912 7.390597 7.005982 7.626416 5.501037 6.760231 5.283592 9.086998 7.488755 4.695836 10.063414 9.742600 3.416170 7.103309 2.159549 3.866095 1.082592 3.399432 7.733075 2.147888 7.749867 5.670484 6.977567 7.247758 5.122054 4.615437 9.197932 7.240159 8.574152 4.707127 5.437404 7.777322 9.888163 10.171933 11.063709 10.789386 9.353077 9.805823 7.007617 2.475636 4.951416 0.000000 2.863997 6.589157 7.647634 7.483217 8.237637 6.568682 7.178214 5.235476 7.012606 5.859792 8.687088 7.698404 4.684760 9.166550 9.340364 3.416696 8.100318 3.865871 2.157865 3.398880 1.082601 7.838618 2.149214 6.732911 4.629764 7.062036 7.962363 6.415279 5.283374 9.246586 7.990928 8.597254 5.510358 4.798773 6.683983 8.979242 8.837437 10.256245 10.402311 9.343310 8.991019 8.515017 4.950809 2.476115 4.288316 0.000000 9.600729 4.707605 3.137973 2.104251 2.151521 5.039156 6.563516 5.338858 7.231641 6.498840 7.201162 4.487259 4.467395 7.023562 8.720272 5.551760 3.137640 6.324880 6.190864 7.509470 7.393723 1.078998 7.971191 7.002483 5.928687 8.223682 7.499535 6.295598 7.254692 7.032568 5.193291 4.811226 4.166678 3.705224 3.768870 6.044054 7.442504 7.741184 9.296135 9.108260 9.100066 4.165772 6.210164 5.961707 8.224894 8.037222 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4286,-.9516,.1031;2.0577,-.0523,1.7357;2.0847,2.0967,-.3449;1.9678,2.6533,.8877;1.3418,4.1321,-.6992;1.8263,-.3189,.3589;2.3466,-1.7455,.0091;.3101,-.4853,.056;1.5468,-2.1342,-1.263;.2742,-1.2462,-1.2763;3.8666,-1.9742,-.1145;2.5583,.7252,-.5156;-.6017,.7491,.1346;4.6359,-1.5967,1.1601;4.1559,-3.4418,-.4737;-2.0631,.3606,.1273;1.7097,2.9988,-1.2739;-2.8407,.4744,-1.0278;-2.6629,-.1651,1.2771;-4.1765,.0763,-1.0465;-3.9953,-.5677,1.2803;1.515,3.8703,.6214;-4.7416,-.4446,.1118;1.9991,-2.3626,.8471;-.0219,-1.1676,.8476;1.3009,-3.1969,-1.26;2.1522,-1.9614,-2.159;.2982,-.5392,-2.1138;-.646,-1.8216,-1.3873;4.2426,-1.36,-.945;2.4521,.4859,-1.5743;3.6189,.7076,-.2644;-.4082,1.4239,-.702;-.3778,1.3025,1.0506;1.9577,.9021,1.884;4.4876,-.5563,1.4473;4.2961,-2.2064,2.003;5.7069,-1.7748,1.0241;5.2335,-3.6154,-.5412;3.7124,-3.7324,-1.4287;3.7601,-4.11,.299;1.7174,2.7879,-2.3324;-2.4009,.8835,-1.9314;-2.0802,-.2594,2.1879;-4.7716,.1706,-1.9459;-4.4525,-.9687,2.176;1.3074,4.5833,1.4042; 0.3448079 0.1264476 0.1029768 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= 1.42D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.89D-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= 674 673 673 674 674 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37424340765 -1400.37424341 1 1.395139398780e+03 -7.474688881197e+03 2.581115460568e+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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.01% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.29D+02 6.77D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 5.00D+01 1.15D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 4.74D-01 6.06D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.79D-03 4.76D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 4.04D-06 2.06D-04. 122 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 7.62D-09 1.02D-05. 31 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.05D-11 2.72D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.21D-14 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.698 -0.397 226.862 5.050 -3.404 210.046 371.290 10.235 324.308 8.156 -18.115 371.053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133739.500S 2021-08-31T05:43:40.000 -101.55353 -19.12078 -14.42368 -14.36188 -14.32477 -10.25934 -10.24646 -10.24158 -10.24038 -10.23941 -10.19418 -10.19173 -10.19171 -10.18862 -10.18783 -10.18427 -10.18391 -10.18301 -10.18191 -10.17776 -10.17706 -10.16386 -10.15531 -9.46808 -7.23263 -7.22293 -7.22264 -1.10620 -1.03227 -0.92823 -0.89749 -0.87265 -0.85782 -0.84618 -0.80762 -0.77589 -0.76599 -0.76103 -0.72330 -0.70316 -0.68712 -0.66584 -0.65351 -0.63101 -0.62515 -0.60230 -0.59893 -0.57967 -0.56357 -0.54989 -0.53846 -0.51565 -0.50157 -0.49067 -0.48545 -0.47456 -0.47099 -0.46980 -0.46030 -0.44403 -0.44158 -0.43553 -0.43334 -0.43015 -0.41976 -0.41630 -0.40547 -0.39915 -0.38870 -0.38663 -0.37633 -0.37222 -0.36775 -0.35975 -0.35950 -0.35105 -0.34806 -0.33910 -0.33062 -0.32518 -0.32291 -0.32142 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1.01581 1.02381 1.02767 1.04773 1.05260 1.06187 1.07181 1.07477 1.08517 1.09688 1.10132 1.11261 1.12015 1.12796 1.13344 1.14569 1.15440 1.16508 1.17765 1.19162 1.21341 1.21837 1.23284 1.23561 1.25518 1.25591 1.26866 1.28032 1.29068 1.29929 1.30445 1.31361 1.31717 1.32044 1.33394 1.34371 1.36497 1.37772 1.38665 1.40577 1.40882 1.42463 1.44418 1.44881 1.46556 1.46673 1.47679 1.48993 1.49068 1.50144 1.50616 1.51038 1.52769 1.53535 1.54113 1.54633 1.55637 1.55974 1.56511 1.56918 1.57936 1.58521 1.58619 1.59019 1.59895 1.60404 1.61841 1.62144 1.63242 1.63410 1.63991 1.64420 1.65272 1.65390 1.66517 1.67090 1.67741 1.68035 1.69383 1.69740 1.70239 1.70606 1.71585 1.72005 1.72881 1.73783 1.74292 1.74943 1.75768 1.76287 1.77310 1.77982 1.78901 1.79731 1.81366 1.82168 1.82446 1.83317 1.83652 1.84193 1.84420 1.86255 1.87090 1.87877 1.88272 1.89025 1.90271 1.90446 1.91779 1.92180 1.93109 1.93640 1.94422 1.95105 1.96139 1.97227 1.97890 1.99790 1.99888 2.00211 2.01954 2.03753 2.04049 2.05798 2.06823 2.07501 2.08530 2.09195 2.10138 2.12155 2.13041 2.13762 2.14526 2.15565 2.17335 2.18349 2.18909 2.20681 2.21838 2.22919 2.23774 2.25727 2.26267 2.26934 2.27138 2.27534 2.29501 2.29993 2.30627 2.31613 2.32762 2.34430 2.34992 2.36625 2.37997 2.39344 2.39740 2.40386 2.40672 2.42009 2.42421 2.43563 2.43975 2.45632 2.46049 2.46839 2.47519 2.48896 2.50987 2.51549 2.52648 2.52965 2.54800 2.55330 2.55419 2.56418 2.57099 2.57940 2.58965 2.59717 2.61137 2.61630 2.61895 2.62785 2.63275 2.64756 2.66115 2.66787 2.67680 2.68667 2.69559 2.69926 2.70697 2.71399 2.72076 2.72747 2.74153 2.74550 2.75255 2.76032 2.76548 2.77017 2.78118 2.78428 2.79292 2.81799 2.82279 2.83341 2.83885 2.85462 2.86320 2.86980 2.88512 2.89044 2.90752 2.91699 2.92332 2.92452 2.93363 2.94112 2.94226 2.94436 2.95717 2.96059 2.99322 3.00624 3.02136 3.04524 3.06002 3.08661 3.09743 3.10390 3.11143 3.12698 3.14257 3.14943 3.16660 3.17698 3.19538 3.20170 3.21241 3.22346 3.25113 3.27059 3.29168 3.32021 3.32936 3.36549 3.40713 3.44157 3.46562 3.49556 3.53424 3.55172 3.55736 3.58247 3.60141 3.65481 3.67599 3.69982 3.71165 3.78323 3.79683 3.80818 3.81336 3.81916 3.83730 3.84591 3.85049 3.90840 3.91992 3.93139 3.94965 3.98462 3.99360 4.02708 4.04833 4.07894 4.13713 4.14781 4.15025 4.15749 4.20965 4.23752 4.29037 4.32558 4.37871 4.40579 4.43119 4.46741 4.66377 4.80207 4.83668 5.08934 5.22558 5.42707 5.46937 5.71781 9.78122 23.56325 23.75885 23.83391 23.84111 23.88949 23.89850 23.91110 23.92893 23.93965 23.94940 23.95533 23.96938 23.97464 23.98682 24.00316 24.06606 24.09276 24.17277 25.83680 26.11632 26.60892 35.47684 35.52891 35.67225 49.99565 215.77229 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 0.385213 -0.150986 0.152135 -0.179530 -0.130987 -0.109677 0.775080 -0.170091 -0.799572 -0.483144 0.139204 -0.707745 -0.399978 -0.532551 -0.499366 0.229683 -0.021235 -0.243478 -0.186333 -0.766439 -0.648427 -0.056735 0.644650 0.159138 0.177959 0.167077 0.162465 0.161210 0.169725 0.125620 0.157227 0.207906 0.159416 0.183676 0.255186 0.155929 0.147350 0.129979 0.139965 0.141408 0.144436 0.140824 0.112612 0.125524 0.145271 0.147158 0.143250 -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 0.385213 0.104200 0.152135 -0.179530 -0.130987 -0.109677 0.934218 0.007867 -0.470029 -0.152209 0.264824 -0.342612 -0.056885 -0.099293 -0.073557 0.229683 0.119589 -0.130866 -0.060809 -0.621168 -0.501269 0.086515 0.644650 -0.00000 1.03920323e+00 -4.52959738e-01 -8.46261413e-01 2.89697700e+02 -3.97493369e-01 2.26862315e+02 5.04964163e+00 -3.40425077e+00 2.10046221e+02 -5.6544 -1.4017 0.0019 0.0020 0.0021 2.0695 25.7240 30.6655 36.2407 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 25.7230 30.6599 36.2401 49.1733 71.0212 83.5797 92.9918 108.5880 118.4197 153.5556 159.6101 170.2063 213.0102 222.3389 252.3545 257.8788 271.0912 295.4373 322.3912 329.8778 338.8913 363.9617 384.9380 401.5629 405.7573 418.9130 436.2371 466.5058 497.5491 540.9761 567.0642 586.5236 589.2901 632.0370 647.8394 657.6606 672.3324 691.4791 722.9385 761.9336 775.6797 819.1771 834.6523 836.8417 855.7313 858.1878 862.5252 882.0115 901.7851 903.3179 944.5059 947.7618 961.4327 973.1446 975.8250 979.3559 982.1773 994.3372 1026.1919 1032.3647 1036.2431 1051.8660 1066.4938 1085.5110 1100.9749 1110.8012 1129.9419 1139.5081 1151.7875 1160.1522 1167.2096 1196.6178 1210.5005 1213.0395 1222.4091 1227.7936 1243.6452 1253.3462 1262.9207 1294.0109 1305.3712 1310.5521 1317.3752 1321.9348 1337.6690 1340.6033 1345.5314 1352.0003 1355.0110 1362.7045 1374.4703 1387.8921 1396.1867 1411.0704 1418.0957 1433.3084 1439.0891 1444.6984 1471.1981 1485.1252 1489.6218 1493.7302 1499.4271 1504.3803 1510.2818 1516.5572 1522.6964 1523.6192 1536.7754 1612.5355 1635.7899 2978.1507 3003.4069 3012.6873 3015.9292 3019.6557 3024.4127 3030.9890 3044.6341 3074.6151 3075.0759 3076.5822 3082.2546 3088.9251 3093.1627 3096.4431 3121.5661 3124.3682 3159.5204 3161.6492 3196.1210 3197.1887 3244.2733 3251.2361 3665.2270 4.4148 6.9925 4.0367 4.4624 5.0645 3.8055 3.2157 4.0056 3.8897 6.3610 2.5169 4.7648 2.0479 2.7236 1.2532 1.9282 4.5142 4.2542 4.8998 3.2659 2.8312 3.2953 2.7210 2.6683 3.8870 2.9534 2.8165 2.4919 2.9509 2.3773 2.4199 1.6259 3.0397 3.2172 6.7930 4.0955 4.9671 3.5710 3.7519 2.3097 3.1614 2.3860 1.8957 1.2737 1.8969 1.6228 2.3051 1.9915 1.6502 1.8175 1.5323 1.5188 1.3525 1.5613 5.3642 1.3583 2.4274 2.1018 2.2281 3.8923 5.3656 2.2868 2.2883 2.8166 3.0903 2.2593 1.8654 2.1179 1.6610 2.1553 1.8682 1.7384 1.5463 1.3024 1.5455 2.9044 1.8313 2.3907 1.3082 1.3959 1.2634 3.2928 1.7370 1.6320 1.5259 1.5001 1.5146 1.8909 1.3999 1.5851 1.8215 1.4777 1.3942 1.2250 1.3843 1.2296 2.1310 1.5003 2.3998 1.3133 1.0432 1.0558 1.0812 1.1215 1.0647 1.0546 2.1605 1.1026 3.4836 6.4923 5.6169 1.0811 1.0789 1.0759 1.0408 1.0780 1.0411 1.0695 1.0600 1.0690 1.0903 1.0932 1.1002 1.1024 1.0996 1.0970 1.0991 1.1039 1.0894 1.0892 1.0933 1.0941 1.0973 1.1000 1.0670 0.0017 0.0039 0.0031 0.0064 0.0151 0.0157 0.0164 0.0278 0.0321 0.0884 0.0378 0.0813 0.0547 0.0793 0.0470 0.0755 0.1955 0.2188 0.3001 0.2094 0.1916 0.2572 0.2376 0.2535 0.3771 0.3054 0.3158 0.3195 0.4304 0.4099 0.4585 0.3295 0.6219 0.7572 1.6798 1.0437 1.3229 1.0060 1.1553 0.7900 1.1207 0.9434 0.7781 0.5255 0.8184 0.7042 1.0104 0.9128 0.7907 0.8738 0.8054 0.8038 0.7366 0.8711 3.0095 0.7676 1.3796 1.2243 1.3824 2.4441 3.3946 1.4908 1.5335 1.9554 2.2070 1.6425 1.4032 1.6203 1.2983 1.7092 1.4996 1.4666 1.3350 1.1291 1.3606 2.5796 1.6688 2.2126 1.2293 1.3772 1.2684 3.3321 1.7762 1.6803 1.6087 1.5884 1.6156 2.0365 1.5143 1.7343 2.0275 1.6771 1.6013 1.4371 1.6402 1.4883 2.6003 1.8449 3.0604 1.7067 1.3638 1.3879 1.4322 1.4954 1.4309 1.4291 2.9514 1.5080 4.8473 9.9465 8.8553 5.6497 5.7339 5.7537 5.5778 5.7915 5.6109 5.7892 5.7894 5.9540 6.0744 6.0968 6.1582 6.1975 6.1984 6.1971 6.3100 6.3489 6.4073 6.4150 6.5804 6.5896 6.8044 6.8510 8.4457 0.2530 0.2391 0.1869 0.4435 0.2763 0.2643 0.0989 0.7951 0.2269 0.0515 1.2789 0.5979 1.5116 1.0393 0.0933 2.5819 0.5833 1.3734 1.2750 4.4420 3.5087 0.4930 0.4649 0.7796 7.8186 0.0142 4.3076 0.0931 12.4234 10.8037 26.2629 69.0760 14.7525 3.8356 0.2648 1.6926 23.6954 28.1011 3.3288 15.1746 0.4753 27.8118 3.1151 0.3110 5.8968 19.7041 15.3860 0.4910 2.4810 6.1764 2.1097 6.1806 0.3630 0.9848 10.9304 0.0696 1.1472 1.5092 4.4277 33.0163 26.0764 2.7386 2.8424 21.4738 56.2869 22.1126 7.9403 3.0396 2.9127 6.5240 30.0512 2.0307 4.5813 2.2939 28.1047 2.7697 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF30/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 CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4286,-.9516,.1031;2.0577,-.0523,1.7357;2.0847,2.0967,-.3449;1.9678,2.6533,.8877;1.3418,4.1321,-.6992;1.8263,-.3189,.3589;2.3466,-1.7455,.0091;.3101,-.4853,.056;1.5468,-2.1342,-1.263;.2742,-1.2462,-1.2763;3.8666,-1.9742,-.1145;2.5583,.7252,-.5156;-.6017,.7491,.1346;4.6359,-1.5967,1.1601;4.1559,-3.4418,-.4737;-2.0631,.3606,.1273;1.7097,2.9988,-1.2739;-2.8407,.4744,-1.0278;-2.6629,-.1651,1.2771;-4.1765,.0763,-1.0465;-3.9953,-.5677,1.2803;1.515,3.8703,.6214;-4.7416,-.4446,.1118;1.9991,-2.3626,.8471;-.0219,-1.1676,.8476;1.3009,-3.1969,-1.26;2.1522,-1.9614,-2.159;.2982,-.5392,-2.1138;-.646,-1.8216,-1.3873;4.2426,-1.36,-.945;2.4521,.4859,-1.5743;3.6189,.7076,-.2644;-.4082,1.4239,-.702;-.3778,1.3025,1.0506;1.9577,.9021,1.884;4.4876,-.5563,1.4473;4.2961,-2.2064,2.003;5.7069,-1.7748,1.0241;5.2335,-3.6154,-.5412;3.7124,-3.7324,-1.4287;3.7601,-4.11,.299;1.7174,2.7879,-2.3324;-2.4009,.8835,-1.9314;-2.0802,-.2594,2.1879;-4.7716,.1706,-1.9459;-4.4525,-.9687,2.176;1.3074,4.5833,1.4042; 0.3448079 0.1264476 0.1029768 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= 1.42D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.89D-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= 674 674 674 674 674 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37424340757 -1400.37424340773 -0.000000000162 -1400.37424341 2 1.395139399400e+03 -7.474688884027e+03 2.581115462780e+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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1.26866 1.28032 1.29068 1.29929 1.30445 1.31361 1.31717 1.32044 1.33394 1.34371 1.36497 1.37772 1.38665 1.40577 1.40882 1.42463 1.44418 1.44881 1.46556 1.46673 1.47679 1.48993 1.49068 1.50144 1.50616 1.51038 1.52769 1.53535 1.54113 1.54633 1.55637 1.55974 1.56511 1.56918 1.57936 1.58521 1.58619 1.59019 1.59895 1.60404 1.61841 1.62144 1.63242 1.63410 1.63991 1.64420 1.65272 1.65390 1.66517 1.67090 1.67741 1.68035 1.69383 1.69740 1.70239 1.70606 1.71585 1.72005 1.72881 1.73783 1.74292 1.74943 1.75768 1.76287 1.77310 1.77982 1.78901 1.79731 1.81366 1.82168 1.82446 1.83317 1.83652 1.84193 1.84420 1.86255 1.87090 1.87877 1.88272 1.89025 1.90271 1.90446 1.91779 1.92180 1.93109 1.93640 1.94422 1.95105 1.96139 1.97227 1.97890 1.99790 1.99888 2.00211 2.01954 2.03753 2.04049 2.05798 2.06823 2.07501 2.08530 2.09195 2.10138 2.12155 2.13041 2.13762 2.14526 2.15565 2.17335 2.18349 2.18909 2.20681 2.21838 2.22919 2.23774 2.25727 2.26267 2.26934 2.27138 2.27534 2.29501 2.29993 2.30627 2.31613 2.32762 2.34430 2.34992 2.36625 2.37997 2.39344 2.39740 2.40386 2.40672 2.42009 2.42421 2.43563 2.43975 2.45632 2.46049 2.46839 2.47519 2.48896 2.50987 2.51549 2.52648 2.52965 2.54800 2.55330 2.55419 2.56418 2.57099 2.57940 2.58965 2.59717 2.61137 2.61630 2.61895 2.62785 2.63275 2.64756 2.66115 2.66787 2.67680 2.68667 2.69559 2.69926 2.70697 2.71399 2.72076 2.72747 2.74153 2.74550 2.75255 2.76032 2.76548 2.77017 2.78118 2.78428 2.79292 2.81799 2.82279 2.83341 2.83885 2.85462 2.86320 2.86980 2.88512 2.89044 2.90752 2.91699 2.92332 2.92452 2.93363 2.94112 2.94226 2.94436 2.95717 2.96059 2.99322 3.00624 3.02136 3.04524 3.06002 3.08661 3.09743 3.10390 3.11143 3.12698 3.14257 3.14943 3.16660 3.17698 3.19538 3.20170 3.21241 3.22346 3.25113 3.27059 3.29168 3.32021 3.32936 3.36549 3.40713 3.44157 3.46562 3.49556 3.53424 3.55172 3.55736 3.58247 3.60141 3.65481 3.67599 3.69982 3.71165 3.78323 3.79683 3.80818 3.81336 3.81916 3.83730 3.84591 3.85049 3.90840 3.91992 3.93139 3.94965 3.98462 3.99360 4.02708 4.04833 4.07894 4.13713 4.14781 4.15025 4.15749 4.20965 4.23752 4.29037 4.32558 4.37871 4.40579 4.43119 4.46741 4.66377 4.80207 4.83668 5.08934 5.22558 5.42707 5.46937 5.71781 9.78122 23.56325 23.75885 23.83391 23.84111 23.88949 23.89850 23.91110 23.92893 23.93965 23.94940 23.95533 23.96938 23.97464 23.98682 24.00316 24.06606 24.09276 24.17277 25.83680 26.11632 26.60892 35.47684 35.52891 35.67225 49.99565 215.77229 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 0.385213 -0.150986 0.152135 -0.179530 -0.130986 -0.109678 0.775080 -0.170091 -0.799572 -0.483144 0.139204 -0.707745 -0.399978 -0.532551 -0.499366 0.229683 -0.021235 -0.243478 -0.186333 -0.766439 -0.648427 -0.056735 0.644650 0.159138 0.177959 0.167077 0.162465 0.161210 0.169725 0.125620 0.157227 0.207906 0.159416 0.183676 0.255186 0.155929 0.147350 0.129979 0.139965 0.141408 0.144436 0.140824 0.112612 0.125524 0.145271 0.147158 0.143250 -0.00000 2.6414 -1.1513 -2.1510 3.5957 -161.5914 -158.3240 -142.2436 -2.4646 -6.5359 2.3881 -7.5384 -4.2710 11.8094 -2.4646 -6.5359 2.3881 108.4826 -56.0607 -7.1876 -1.2900 10.0579 -22.0036 -19.5704 13.0179 35.9753 7.7470 -10330.5743 -3714.1674 -923.8231 -24.1411 -9.4881 -17.4468 180.3900 -29.8812 -21.4515 -2261.5507 -1738.3551 -703.2557 -35.2389 32.3286 39.1865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 PAULAPLA 2021-08-31T00:00:00.000 0 Wavefunction ipconazole_RRS CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3742434 RMSD=5.822e-09 Dipole=-1.2470361,0.0765696,-0.663561 Quadrupole=-1.9439037,-4.9581492,6.9020529,-3.0943486,6.3541944,-1.2097853 PG=C01 [X(C18H24Cl1N3O1)] 0 5.267137437 3.6463800578 -0.1265979821 0 -1.6992606384 -1.1693787502 1.8152111157 0 -1.1288156647 -2.738674045 -0.6666805656 0 -0.605158536 -3.3777435603 0.4105063503 0 0.3406362997 -4.147087336 -1.4897112402 0 -1.8107133724 -0.6084144962 0.5139614658 0 -2.929824466 0.4759620266 0.5074510192 0 -0.5701857831 0.2589298206 0.1573737985 0 -2.5687710488 1.3793532536 -0.7019292093 0 -1.0582674583 1.1618772927 -0.9834726377 0 -4.4041962933 0.0246036645 0.5319095765 0 -2.1561676541 -1.7113085681 -0.5130378686 0 0.7774537608 -0.4386320949 -0.0849354936 0 -4.7422785395 -0.855774832 1.7442239634 0 -5.3354007105 1.2489605223 0.5102167263 0 1.9195101994 0.5522822975 -0.1028281876 0 -0.5521846959 -3.2173609809 -1.7872704444 0 2.4901041985 0.98364722 -1.3028986935 0 2.4065390098 1.0948516608 1.0916312137 0 3.5141672195 1.9292756576 -1.321851709 0 3.4289046034 2.0393715728 1.0951947994 0 0.2729501927 -4.2072143567 -0.1352769776 0 3.9733403536 2.4508422774 -0.1179722473 0 -2.7537736546 1.0380780638 1.4331652096 0 -0.4424364085 0.879075161 1.0525630203 0 -2.7964123414 2.424776073 -0.4899082148 0 -3.1714612986 1.1042529412 -1.5738135972 0 -0.9070462878 0.6637549747 -1.9482122382 0 -0.4944921308 2.0947840182 -1.0285759425 0 -4.6058695862 -0.5487540093 -0.3839708757 0 -2.3204882781 -1.2815453995 -1.5018912325 0 -3.0744734345 -2.2062233304 -0.1969458199 0 0.7636648721 -0.9836188524 -1.0312488818 0 0.9475557097 -1.1743796054 0.705728205 0 -1.1852341258 -1.99072436 1.7517750293 0 -4.1280549544 -1.7541558623 1.7949917201 0 -4.5692675303 -0.3044259301 2.6736352367 0 -5.7956085955 -1.1508528684 1.7173384653 0 -6.3824704446 0.9358054917 0.549594781 0 -5.2041649159 1.8565737853 -0.3879430494 0 -5.1474573799 1.8880766238 1.3799416954 0 -0.8063815871 -2.8630981462 -2.774603425 0 2.1339830841 0.5747925086 -2.2427167004 0 1.9818657748 0.7722330563 2.0369273192 0 3.9516030431 2.2555164388 -2.256850136 0 3.8028029801 2.4500815684 2.0244651066 0 0.8764116002 -4.8710405637 0.4642276982 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:5.2671,3.6464,-.1266;-1.6993,-1.1694,1.8152;-1.1288,-2.7387,-.6667;-.6052,-3.3777,.4105;.3406,-4.1471,-1.4897;-1.8107,-.6084,.514;-2.9298,.476,.5075;-.5702,.2589,.1574;-2.5688,1.3794,-.7019;-1.0583,1.1619,-.9835;-4.4042,.0246,.5319;-2.1562,-1.7113,-.513;.7775,-.4386,-.0849;-4.7423,-.8558,1.7442;-5.3354,1.249,.5102;1.9195,.5523,-.1028;-.5522,-3.2174,-1.7873;2.4901,.9836,-1.3029;2.4065,1.0949,1.0916;3.5142,1.9293,-1.3219;3.4289,2.0394,1.0952;.273,-4.2072,-.1353;3.9733,2.4508,-.118;-2.7538,1.0381,1.4332;-.4424,.8791,1.0526;-2.7964,2.4248,-.4899;-3.1715,1.1043,-1.5738;-.907,.6638,-1.9482;-.4945,2.0948,-1.0286;-4.6059,-.5488,-.384;-2.3205,-1.2815,-1.5019;-3.0745,-2.2062,-.1969;.7637,-.9836,-1.0312;.9476,-1.1744,.7057;-1.1852,-1.9907,1.7518;-4.1281,-1.7542,1.795;-4.5693,-.3044,2.6736;-5.7956,-1.1509,1.7173;-6.3825,.9358,.5496;-5.2042,1.8566,-.3879;-5.1475,1.8881,1.3799;-.8064,-2.8631,-2.7746;2.134,.5748,-2.2427;1.9819,.7722,2.0369;3.9516,2.2555,-2.2569;3.8028,2.4501,2.0245;.8764,-4.871,.4642; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF30/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 CONF30 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 2098.1180937453 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 -0.0583153051 0.000000 8.688663 0.000000 9.053663 2.991301 0.000000 9.171186 2.836746 1.357556 0.000000 9.320227 4.893919 2.195517 2.257708 0.000000 8.283089 1.421391 2.529211 3.022127 4.600567 0.000000 8.811569 2.435502 3.867312 4.501613 6.004761 1.558308 0.000000 6.754983 2.462377 3.158601 3.645640 4.791187 1.555104 2.395319 0.000000 8.177523 3.686201 4.362667 5.265288 6.294982 2.450360 1.552120 2.447058 0.000000 6.849652 3.698413 3.914031 4.770392 5.513467 2.437707 2.489188 1.534623 1.551832 0.000000 10.348217 3.223218 4.449769 5.101313 6.633505 2.669679 1.542107 3.859381 2.593548 3.845129 0.000000 9.162948 2.433762 1.461006 2.456739 3.622284 1.546105 2.534580 2.616607 3.123798 3.111574 3.026374 0.000000 6.070117 3.206035 3.043433 3.285644 3.989592 2.661975 3.864106 1.536697 3.857846 2.595934 5.238758 3.226315 0.000000 11.133633 3.059958 4.734436 5.025424 6.864918 3.188857 2.566733 4.600763 3.962777 5.008312 1.535927 3.537674 5.829861 0.000000 10.888846 4.557729 5.914531 6.617516 8.082972 3.984128 2.526723 4.879747 3.023333 4.531287 1.538396 4.462932 6.369393 2.510872 0.000000 4.558576 4.442802 4.521130 4.699209 5.147850 3.955024 4.888181 2.520386 4.603003 3.164538 6.377351 4.680092 1.512126 7.055045 7.314022 0.000000 9.150589 4.299754 1.348097 2.204258 1.322899 3.699482 4.955760 3.983285 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5.327895 5.057917 5.669327 6.182133 6.741052 7.180730 6.491921 7.414915 3.036571 3.794224 1.749084 0.000000 7.094708 4.260439 3.642530 4.689179 4.991106 2.915018 3.187033 2.170449 2.196960 1.096228 4.334695 3.043182 2.743100 5.536430 5.098692 3.377468 3.900627 3.472664 4.517338 4.641228 5.473127 5.329678 5.510139 3.870947 3.044155 2.966066 2.337047 0.000000 6.034682 4.493701 4.888318 5.659661 6.314352 3.379222 3.303151 2.186908 2.218372 1.090959 4.691114 4.184888 2.987725 5.868382 5.149534 3.010603 5.366361 3.196513 3.729762 4.022779 4.461672 6.411095 4.573566 3.504447 2.410767 2.387026 2.905959 1.750365 0.000000 10.730408 3.697290 4.118929 4.963876 6.215994 2.936450 2.157268 4.151163 2.822847 3.983860 1.099203 2.714633 5.392747 2.154549 2.136250 6.623587 5.052037 7.317481 7.352055 8.541385 8.569943 6.103201 9.092369 3.041427 4.629957 3.482419 2.491121 4.195036 4.930237 0.000000 9.151390 3.376636 2.059341 3.315670 3.910635 2.185552 2.738171 2.861780 2.789617 2.798620 3.191271 1.090655 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3.723129 3.971743 5.693802 3.945273 4.249264 1.757070 0.000000 8.771450 0.971008 2.532102 2.014773 4.181557 1.958108 3.267488 2.825127 4.392296 4.175715 3.988902 2.479952 3.103972 3.733729 5.409335 4.421072 3.798714 5.629035 4.780942 6.848208 6.161416 3.255779 7.059346 3.425708 3.045718 5.207464 4.958177 4.562188 4.989875 4.282690 3.518250 2.722715 3.543683 2.511857 0.000000 11.005814 2.498282 4.003067 4.118693 6.040248 2.885106 2.840236 4.403719 4.299402 5.064258 2.199003 3.035980 5.415602 1.089466 3.482390 6.744955 5.268816 7.803366 7.163273 9.038027 8.484586 5.395580 9.325988 3.133072 4.590086 4.945454 4.520445 5.498433 5.999138 2.535582 3.789472 2.298307 5.701779 5.223453 2.952630 0.000000 10.963806 3.118008 5.377730 5.502835 7.497110 3.516564 2.826505 4.758319 4.269840 5.277462 2.173131 4.237600 6.017903 1.094406 2.771344 7.109637 6.672468 8.204065 7.288525 9.289524 8.482666 6.824135 9.400039 2.576257 4.589040 4.538675 4.688183 5.975844 6.005528 3.067571 4.842189 3.753862 6.528984 5.921555 3.891672 1.751685 0.000000 12.198274 4.097559 5.475735 5.797208 7.544275 4.197826 3.510423 5.632586 4.761017 5.923302 2.173239 4.305139 6.852780 1.094211 2.725443 8.107819 6.636734 9.073641 8.527011 10.266245 9.780401 7.042793 10.572272 3.758315 5.763591 5.162581 4.775284 6.373940 6.795295 2.488675 4.738880 3.490396 7.113843 6.818664 4.686376 1.775032 1.770552 0.000000 11.979892 5.288293 6.525490 7.211337 8.671490 4.825645 3.483389 5.864695 4.038236 5.545137 2.178112 5.098827 7.318212 2.706867 1.093605 8.336404 7.530071 9.064028 8.807144 10.120906 9.888307 8.438858 10.487316 3.736121 5.961560 4.019628 3.853287 6.024394 6.205009 2.496352 5.062108 4.623041 7.566406 7.629321 6.084495 3.724150 3.055720 2.462149 0.000000 10.626377 5.127829 6.148371 7.013306 8.246373 4.290118 2.807213 4.931896 2.696596 4.245671 2.200498 4.694222 6.414012 3.480849 1.092295 7.247704 7.024518 7.797495 7.790518 8.768511 8.761450 8.175094 9.200687 3.160821 5.069972 2.475989 2.470660 4.724668 4.759010 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9.805823 7.007617 2.475636 4.951416 0.000000 2.863997 6.589157 7.647634 7.483217 8.237637 6.568682 7.178214 5.235476 7.012606 5.859792 8.687088 7.698404 4.684760 9.166550 9.340364 3.416696 8.100318 3.865871 2.157865 3.398880 1.082601 7.838618 2.149214 6.732911 4.629764 7.062036 7.962363 6.415279 5.283374 9.246586 7.990928 8.597254 5.510358 4.798773 6.683983 8.979242 8.837437 10.256245 10.402311 9.343310 8.991019 8.515017 4.950809 2.476115 4.288316 0.000000 9.600729 4.707605 3.137973 2.104251 2.151521 5.039156 6.563516 5.338858 7.231641 6.498840 7.201162 4.487259 4.467395 7.023562 8.720272 5.551760 3.137640 6.324880 6.190864 7.509470 7.393723 1.078998 7.971191 7.002483 5.928687 8.223682 7.499535 6.295598 7.254692 7.032568 5.193291 4.811226 4.166678 3.705224 3.768870 6.044054 7.442504 7.741184 9.296135 9.108260 9.100066 4.165772 6.210164 5.961707 8.224894 8.037222 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4286,-.9516,.1031;2.0577,-.0523,1.7357;2.0847,2.0967,-.3449;1.9678,2.6533,.8877;1.3418,4.1321,-.6992;1.8263,-.3189,.3589;2.3466,-1.7455,.0091;.3101,-.4853,.056;1.5468,-2.1342,-1.263;.2742,-1.2462,-1.2763;3.8666,-1.9742,-.1145;2.5583,.7252,-.5156;-.6017,.7491,.1346;4.6359,-1.5967,1.1601;4.1559,-3.4418,-.4737;-2.0631,.3606,.1273;1.7097,2.9988,-1.2739;-2.8407,.4744,-1.0278;-2.6629,-.1651,1.2771;-4.1765,.0763,-1.0465;-3.9953,-.5677,1.2803;1.515,3.8703,.6214;-4.7416,-.4446,.1118;1.9991,-2.3626,.8471;-.0219,-1.1676,.8476;1.3009,-3.1969,-1.26;2.1522,-1.9614,-2.159;.2982,-.5392,-2.1138;-.646,-1.8216,-1.3873;4.2426,-1.36,-.945;2.4521,.4859,-1.5743;3.6189,.7076,-.2644;-.4082,1.4239,-.702;-.3778,1.3025,1.0506;1.9577,.9021,1.884;4.4876,-.5563,1.4473;4.2961,-2.2064,2.003;5.7069,-1.7748,1.0241;5.2335,-3.6154,-.5412;3.7124,-3.7324,-1.4287;3.7601,-4.11,.299;1.7174,2.7879,-2.3324;-2.4009,.8835,-1.9314;-2.0802,-.2594,2.1879;-4.7716,.1706,-1.9459;-4.4525,-.9687,2.176;1.3074,4.5833,1.4042; 0.3448079 0.1264476 0.1029768 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= 1.42D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.89D-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= 674 674 674 674 674 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37424340756 -1400.37424340768 -0.000000000112 -1400.37424341 2 1.395139399400e+03 -7.474688884027e+03 2.581115462780e+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 5.0467 245.67 0.0067 0.000 88 90 0.16370 88 92 -0.29067 89 90 0.49183 89 91 0.33242 89 92 0.14056 -1400.18877932 2 Singlet-A 5.4126 229.06 0.0264 0.000 89 90 -0.37229 89 91 0.57838 3 Singlet-A 5.5988 221.45 0.1744 0.000 88 90 0.22126 88 91 0.13698 89 90 -0.17471 89 92 0.62359 4 Singlet-A 5.7434 215.87 0.0011 0.000 89 93 0.56869 89 94 0.36082 89 98 0.14267 5 Singlet-A 5.9093 209.81 0.0026 0.000 87 90 -0.34382 87 91 0.54133 87 92 -0.13862 88 90 0.10425 88 91 -0.20246 6 Singlet-A 5.9737 207.55 0.0018 0.000 89 93 -0.38757 89 94 0.45493 89 96 -0.16588 89 97 0.13177 89 98 0.26392 7 Singlet-A 6.0596 204.61 0.0043 0.000 87 90 0.55096 87 91 0.35864 88 90 -0.18350 8 Singlet-A 6.0700 204.26 0.0056 0.000 85 90 -0.29582 85 91 0.55998 85 92 -0.22691 9 Singlet-A 6.1198 202.60 0.0051 0.000 87 90 -0.17842 87 91 0.15859 88 90 -0.29449 88 91 0.53984 88 92 -0.20087 88 93 0.11070 10 Singlet-A 6.1770 200.72 0.0013 0.000 87 92 0.11199 89 94 -0.22045 89 95 0.40535 89 96 -0.10140 89 97 0.36575 89 98 0.29975 89 99 0.11795 PT51197.800S 2021-08-31T06:20:18.000 -101.55353 -19.12078 -14.42368 -14.36188 -14.32477 -10.25934 -10.24646 -10.24158 -10.24038 -10.23941 -10.19418 -10.19173 -10.19171 -10.18862 -10.18783 -10.18427 -10.18391 -10.18301 -10.18191 -10.17776 -10.17706 -10.16386 -10.15531 -9.46808 -7.23263 -7.22293 -7.22264 -1.10620 -1.03227 -0.92823 -0.89749 -0.87265 -0.85782 -0.84618 -0.80762 -0.77589 -0.76599 -0.76103 -0.72330 -0.70316 -0.68712 -0.66584 -0.65351 -0.63101 -0.62515 -0.60230 -0.59893 -0.57967 -0.56357 -0.54989 -0.53846 -0.51565 -0.50157 -0.49067 -0.48545 -0.47456 -0.47099 -0.46980 -0.46030 -0.44403 -0.44158 -0.43553 -0.43334 -0.43015 -0.41976 -0.41630 -0.40547 -0.39915 -0.38870 -0.38663 -0.37633 -0.37222 -0.36775 -0.35975 -0.35950 -0.35105 -0.34806 -0.33910 -0.33062 -0.32518 -0.32291 -0.32142 -0.31710 -0.30934 -0.30200 -0.28730 -0.27485 -0.27169 -0.24708 -0.03059 -0.02977 -0.02517 -0.01510 -0.00041 0.00225 0.00744 0.01255 0.01306 0.01723 0.02056 0.02358 0.02876 0.03350 0.03919 0.04118 0.04367 0.04880 0.05016 0.05396 0.05930 0.05941 0.06347 0.06777 0.06928 0.07320 0.07992 0.08114 0.08414 0.08568 0.08734 0.09095 0.09286 0.09811 0.10703 0.10777 0.10854 0.11478 0.11678 0.11948 0.12106 0.12384 0.12790 0.13194 0.13300 0.13815 0.14048 0.14205 0.14279 0.14693 0.15068 0.15186 0.15653 0.15912 0.16105 0.16157 0.16619 0.16829 0.16908 0.17279 0.17572 0.17689 0.18005 0.18143 0.18623 0.18752 0.19055 0.19578 0.19680 0.19773 0.19923 0.20298 0.20599 0.20624 0.21190 0.21229 0.21476 0.21764 0.22054 0.22361 0.22456 0.22758 0.23102 0.23185 0.23541 0.23726 0.23835 0.24221 0.24483 0.24747 0.25131 0.25313 0.25632 0.26140 0.26192 0.26544 0.26848 0.27028 0.27378 0.27767 0.27826 0.28254 0.28405 0.28620 0.29198 0.29245 0.29516 0.29762 0.30071 0.30409 0.30676 0.31020 0.31177 0.31620 0.31742 0.32023 0.32480 0.32632 0.33029 0.33720 0.34187 0.34813 0.34952 0.35156 0.36307 0.36748 0.37075 0.37629 0.37967 0.38289 0.39165 0.39820 0.40873 0.41630 0.42043 0.42224 0.43048 0.43794 0.44240 0.44618 0.44829 0.45619 0.45761 0.46591 0.46706 0.46955 0.48294 0.49060 0.50054 0.50428 0.51395 0.51803 0.52512 0.53320 0.54050 0.54562 0.54991 0.55397 0.56237 0.56808 0.56959 0.57485 0.58408 0.58537 0.58820 0.59445 0.60486 0.61080 0.61165 0.62028 0.62202 0.62932 0.63373 0.63639 0.64453 0.65057 0.66002 0.66457 0.66655 0.66940 0.67277 0.68021 0.68349 0.68724 0.69144 0.69696 0.69908 0.70448 0.70909 0.71411 0.71761 0.72101 0.72294 0.72327 0.72855 0.73358 0.73670 0.74419 0.75006 0.75333 0.75779 0.76093 0.76547 0.77146 0.77775 0.77829 0.77942 0.78492 0.79105 0.80503 0.80687 0.81637 0.81860 0.83060 0.83346 0.84172 0.84769 0.85180 0.85493 0.85870 0.86524 0.86880 0.87287 0.88141 0.88351 0.89033 0.90490 0.91484 0.91758 0.92375 0.93400 0.93475 0.94075 0.94909 0.96854 0.97119 0.97370 0.98740 0.99683 1.00337 1.01057 1.01581 1.02381 1.02767 1.04773 1.05260 1.06187 1.07181 1.07477 1.08517 1.09688 1.10132 1.11261 1.12015 1.12796 1.13344 1.14569 1.15440 1.16508 1.17765 1.19162 1.21341 1.21837 1.23284 1.23561 1.25518 1.25591 1.26866 1.28032 1.29068 1.29929 1.30445 1.31361 1.31717 1.32044 1.33394 1.34371 1.36497 1.37772 1.38665 1.40577 1.40882 1.42463 1.44418 1.44881 1.46556 1.46673 1.47679 1.48993 1.49068 1.50144 1.50616 1.51038 1.52769 1.53535 1.54113 1.54633 1.55637 1.55974 1.56511 1.56918 1.57936 1.58521 1.58619 1.59019 1.59895 1.60404 1.61841 1.62144 1.63242 1.63410 1.63991 1.64420 1.65272 1.65390 1.66517 1.67090 1.67741 1.68035 1.69383 1.69740 1.70239 1.70606 1.71585 1.72005 1.72881 1.73783 1.74292 1.74943 1.75768 1.76287 1.77310 1.77982 1.78901 1.79731 1.81366 1.82168 1.82446 1.83317 1.83652 1.84193 1.84420 1.86255 1.87090 1.87877 1.88272 1.89025 1.90271 1.90446 1.91779 1.92180 1.93109 1.93640 1.94422 1.95105 1.96139 1.97227 1.97890 1.99790 1.99888 2.00211 2.01954 2.03753 2.04049 2.05798 2.06823 2.07501 2.08530 2.09195 2.10138 2.12155 2.13041 2.13762 2.14526 2.15565 2.17335 2.18349 2.18909 2.20681 2.21838 2.22919 2.23774 2.25727 2.26267 2.26934 2.27138 2.27534 2.29501 2.29993 2.30627 2.31613 2.32762 2.34430 2.34992 2.36625 2.37997 2.39344 2.39740 2.40386 2.40672 2.42009 2.42421 2.43563 2.43975 2.45632 2.46049 2.46839 2.47519 2.48896 2.50987 2.51549 2.52648 2.52965 2.54800 2.55330 2.55419 2.56418 2.57099 2.57940 2.58965 2.59717 2.61137 2.61630 2.61895 2.62785 2.63275 2.64756 2.66115 2.66787 2.67680 2.68667 2.69559 2.69926 2.70697 2.71399 2.72076 2.72747 2.74153 2.74550 2.75255 2.76032 2.76548 2.77017 2.78118 2.78428 2.79292 2.81799 2.82279 2.83341 2.83885 2.85462 2.86320 2.86980 2.88512 2.89044 2.90752 2.91699 2.92332 2.92452 2.93363 2.94112 2.94226 2.94436 2.95717 2.96059 2.99322 3.00624 3.02136 3.04524 3.06002 3.08661 3.09743 3.10390 3.11143 3.12698 3.14257 3.14943 3.16660 3.17698 3.19538 3.20170 3.21241 3.22346 3.25113 3.27059 3.29168 3.32021 3.32936 3.36549 3.40713 3.44157 3.46562 3.49556 3.53424 3.55172 3.55736 3.58247 3.60141 3.65481 3.67599 3.69982 3.71165 3.78323 3.79683 3.80818 3.81336 3.81916 3.83730 3.84591 3.85049 3.90840 3.91992 3.93139 3.94965 3.98462 3.99360 4.02708 4.04833 4.07894 4.13713 4.14781 4.15025 4.15749 4.20965 4.23752 4.29037 4.32558 4.37871 4.40579 4.43119 4.46741 4.66377 4.80207 4.83668 5.08934 5.22558 5.42707 5.46937 5.71781 9.78122 23.56325 23.75885 23.83391 23.84111 23.88949 23.89850 23.91110 23.92893 23.93965 23.94940 23.95533 23.96938 23.97464 23.98682 24.00316 24.06606 24.09276 24.17277 25.83680 26.11632 26.60892 35.47684 35.52891 35.67225 49.99565 215.77229 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 0.385213 -0.150986 0.152135 -0.179530 -0.130986 -0.109678 0.775080 -0.170091 -0.799572 -0.483144 0.139204 -0.707745 -0.399978 -0.532551 -0.499366 0.229683 -0.021235 -0.243478 -0.186333 -0.766439 -0.648427 -0.056735 0.644650 0.159138 0.177959 0.167077 0.162465 0.161210 0.169725 0.125620 0.157227 0.207906 0.159416 0.183676 0.255186 0.155929 0.147350 0.129979 0.139965 0.141408 0.144436 0.140824 0.112612 0.125524 0.145271 0.147158 0.143250 -0.00000 2.6414 -1.1513 -2.1510 3.5957 -161.5914 -158.3240 -142.2436 -2.4646 -6.5359 2.3881 -7.5384 -4.2710 11.8094 -2.4646 -6.5359 2.3881 108.4826 -56.0607 -7.1876 -1.2900 10.0579 -22.0036 -19.5704 13.0179 35.9753 7.7470 -10330.5743 -3714.1674 -923.8231 -24.1411 -9.4881 -17.4468 180.3900 -29.8812 -21.4515 -2261.5507 -1738.3551 -703.2557 -35.2389 32.3286 39.1865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 PAULAPLA 2021-08-31T00:00:00.000 0 Electronic spectrum ipconazole_RRS CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3742434 RMSD=5.824e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.267137437 3.6463800578 -0.1265979821 0 -1.6992606384 -1.1693787502 1.8152111157 0 -1.1288156647 -2.738674045 -0.6666805656 0 -0.605158536 -3.3777435603 0.4105063503 0 0.3406362997 -4.147087336 -1.4897112402 0 -1.8107133724 -0.6084144962 0.5139614658 0 -2.929824466 0.4759620266 0.5074510192 0 -0.5701857831 0.2589298206 0.1573737985 0 -2.5687710488 1.3793532536 -0.7019292093 0 -1.0582674583 1.1618772927 -0.9834726377 0 -4.4041962933 0.0246036645 0.5319095765 0 -2.1561676541 -1.7113085681 -0.5130378686 0 0.7774537608 -0.4386320949 -0.0849354936 0 -4.7422785395 -0.855774832 1.7442239634 0 -5.3354007105 1.2489605223 0.5102167263 0 1.9195101994 0.5522822975 -0.1028281876 0 -0.5521846959 -3.2173609809 -1.7872704444 0 2.4901041985 0.98364722 -1.3028986935 0 2.4065390098 1.0948516608 1.0916312137 0 3.5141672195 1.9292756576 -1.321851709 0 3.4289046034 2.0393715728 1.0951947994 0 0.2729501927 -4.2072143567 -0.1352769776 0 3.9733403536 2.4508422774 -0.1179722473 0 -2.7537736546 1.0380780638 1.4331652096 0 -0.4424364085 0.879075161 1.0525630203 0 -2.7964123414 2.424776073 -0.4899082148 0 -3.1714612986 1.1042529412 -1.5738135972 0 -0.9070462878 0.6637549747 -1.9482122382 0 -0.4944921308 2.0947840182 -1.0285759425 0 -4.6058695862 -0.5487540093 -0.3839708757 0 -2.3204882781 -1.2815453995 -1.5018912325 0 -3.0744734345 -2.2062233304 -0.1969458199 0 0.7636648721 -0.9836188524 -1.0312488818 0 0.9475557097 -1.1743796054 0.705728205 0 -1.1852341258 -1.99072436 1.7517750293 0 -4.1280549544 -1.7541558623 1.7949917201 0 -4.5692675303 -0.3044259301 2.6736352367 0 -5.7956085955 -1.1508528684 1.7173384653 0 -6.3824704446 0.9358054917 0.549594781 0 -5.2041649159 1.8565737853 -0.3879430494 0 -5.1474573799 1.8880766238 1.3799416954 0 -0.8063815871 -2.8630981462 -2.774603425 0 2.1339830841 0.5747925086 -2.2427167004 0 1.9818657748 0.7722330563 2.0369273192 0 3.9516030431 2.2555164388 -2.256850136 0 3.8028029801 2.4500815684 2.0244651066 0 0.8764116002 -4.8710405637 0.4642276982 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:5.2671,3.6464,-.1266;-1.6993,-1.1694,1.8152;-1.1288,-2.7387,-.6667;-.6052,-3.3777,.4105;.3406,-4.1471,-1.4897;-1.8107,-.6084,.514;-2.9298,.476,.5075;-.5702,.2589,.1574;-2.5688,1.3794,-.7019;-1.0583,1.1619,-.9835;-4.4042,.0246,.5319;-2.1562,-1.7113,-.513;.7775,-.4386,-.0849;-4.7423,-.8558,1.7442;-5.3354,1.249,.5102;1.9195,.5523,-.1028;-.5522,-3.2174,-1.7873;2.4901,.9836,-1.3029;2.4065,1.0949,1.0916;3.5142,1.9293,-1.3219;3.4289,2.0394,1.0952;.273,-4.2072,-.1353;3.9733,2.4508,-.118;-2.7538,1.0381,1.4332;-.4424,.8791,1.0526;-2.7964,2.4248,-.4899;-3.1715,1.1043,-1.5738;-.907,.6638,-1.9482;-.4945,2.0948,-1.0286;-4.6059,-.5488,-.384;-2.3205,-1.2815,-1.5019;-3.0745,-2.2062,-.1969;.7637,-.9836,-1.0312;.9476,-1.1744,.7057;-1.1852,-1.9907,1.7518;-4.1281,-1.7542,1.795;-4.5693,-.3044,2.6736;-5.7956,-1.1509,1.7173;-6.3825,.9358,.5496;-5.2042,1.8566,-.3879;-5.1475,1.8881,1.3799;-.8064,-2.8631,-2.7746;2.134,.5748,-2.2427;1.9819,.7722,2.0369;3.9516,2.2555,-2.2569;3.8028,2.4501,2.0245;.8764,-4.871,.4642; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/gas/CONF30/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 CONF30 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4286,-.9516,.1031;2.0577,-.0523,1.7357;2.0847,2.0967,-.3449;1.9678,2.6533,.8877;1.3418,4.1321,-.6992;1.8263,-.3189,.3589;2.3466,-1.7455,.0091;.3101,-.4853,.056;1.5468,-2.1342,-1.263;.2742,-1.2462,-1.2763;3.8666,-1.9742,-.1145;2.5583,.7252,-.5156;-.6017,.7491,.1346;4.6359,-1.5967,1.1601;4.1559,-3.4418,-.4737;-2.0631,.3606,.1273;1.7097,2.9988,-1.2739;-2.8407,.4744,-1.0278;-2.6629,-.1651,1.2771;-4.1765,.0763,-1.0465;-3.9953,-.5677,1.2803;1.515,3.8703,.6214;-4.7416,-.4446,.1118;1.9991,-2.3626,.8471;-.0219,-1.1676,.8476;1.3009,-3.1969,-1.26;2.1522,-1.9614,-2.159;.2982,-.5392,-2.1138;-.646,-1.8216,-1.3873;4.2426,-1.36,-.945;2.4521,.4859,-1.5743;3.6189,.7076,-.2644;-.4082,1.4239,-.702;-.3778,1.3025,1.0506;1.9577,.9021,1.884;4.4876,-.5563,1.4473;4.2961,-2.2064,2.003;5.7069,-1.7748,1.0241;5.2335,-3.6154,-.5412;3.7124,-3.7324,-1.4287;3.7601,-4.11,.299;1.7174,2.7879,-2.3324;-2.4009,.8835,-1.9314;-2.0802,-.2594,2.1879;-4.7716,.1706,-1.9459;-4.4525,-.9687,2.176;1.3074,4.5833,1.4042; 0.3448079 0.1264476 0.1029768 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= 1.22D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.00D-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= 1229 1229 1229 1229 1229 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38043584267 -1400.44011072234 -0.059674879670 -1400.43998086944 0.000129852902 -1400.44042869099 -0.000447821546 -1400.44045680540 -0.000028114412 -1400.44046289619 -0.000006090790 -1400.44046362934 -0.000000733150 -1400.44046367579 -0.000000046452 -1400.44046368614 -0.000000010345 -1400.44046368644 -0.000000000302 -1400.44046368654 -0.000000000104 -1400.44046368655 -0.000000000008 -1400.44046369 12 1.394858657219e+03 -7.474797335617e+03 2.581438436271e+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. PT47287.700S 2021-08-31T06:53:10.000 -101.55161 -19.12103 -14.42174 -14.36004 -14.32322 -10.25654 -10.24465 -10.23890 -10.23843 -10.23717 -10.19279 -10.19000 -10.18997 -10.18703 -10.18628 -10.18288 -10.18278 -10.18177 -10.18016 -10.17641 -10.17567 -10.16258 -10.15444 -9.46629 -7.23011 -7.22153 -7.22122 -1.10154 -1.02980 -0.92470 -0.89480 -0.86996 -0.85543 -0.84404 -0.80648 -0.77432 -0.76416 -0.75866 -0.72182 -0.70157 -0.68666 -0.66439 -0.65061 -0.62919 -0.62309 -0.60149 -0.59725 -0.57778 -0.56236 -0.54818 -0.53684 -0.51394 -0.49980 -0.48882 -0.48400 -0.47339 -0.46938 -0.46849 -0.45889 -0.44228 -0.43997 -0.43423 -0.43193 -0.42889 -0.41920 -0.41538 -0.40446 -0.39880 -0.38846 -0.38571 -0.37580 -0.37123 -0.36656 -0.35872 -0.35832 -0.35026 -0.34758 -0.33870 -0.33012 -0.32464 -0.32237 -0.32075 -0.31627 -0.30836 -0.30115 -0.28602 -0.27466 -0.27142 -0.24657 -0.03105 -0.02932 -0.02562 -0.01558 -0.00153 0.00091 0.00661 0.01120 0.01188 0.01617 0.01951 0.02251 0.02771 0.03219 0.03771 0.03986 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0.40112 0.40408 0.40696 0.41056 0.41552 0.41827 0.42048 0.42657 0.42745 0.43154 0.43314 0.43683 0.44117 0.44440 0.44693 0.44857 0.45483 0.45750 0.45866 0.46373 0.46702 0.47005 0.47738 0.48197 0.48306 0.48614 0.49468 0.49708 0.50498 0.50603 0.50795 0.51220 0.51531 0.52411 0.52726 0.53106 0.53576 0.53920 0.54143 0.54683 0.54760 0.55376 0.55726 0.56076 0.56249 0.56394 0.56583 0.56993 0.57258 0.57586 0.57974 0.58357 0.58494 0.58847 0.59142 0.59437 0.59580 0.59733 0.59875 0.60301 0.60740 0.61339 0.61508 0.61574 0.61994 0.62968 0.63014 0.63277 0.63657 0.63847 0.64181 0.64716 0.64927 0.65423 0.65845 0.66069 0.66773 0.67108 0.67234 0.67580 0.68199 0.68328 0.68693 0.69150 0.69419 0.69620 0.70240 0.70433 0.70808 0.71198 0.71697 0.72038 0.72271 0.72588 0.72831 0.72850 0.73486 0.74292 0.74654 0.74718 0.75182 0.75856 0.76019 0.77023 0.77213 0.77626 0.77881 0.78230 0.78529 0.79386 0.79941 0.80541 0.80751 0.80997 0.81651 0.81944 0.82366 0.83008 0.83263 0.83343 0.83938 0.85244 0.86089 0.86507 0.87179 0.87337 0.87724 0.88372 0.88813 0.89347 0.89680 0.89990 0.90554 0.91518 0.91903 0.92573 0.93034 0.93516 0.94003 0.95503 0.95653 0.96657 0.96942 0.97841 0.98432 0.99012 0.99544 1.00046 1.00268 1.00706 1.01060 1.02189 1.02849 1.03536 1.04080 1.04813 1.05362 1.05706 1.06049 1.06544 1.06935 1.07368 1.07834 1.08075 1.08941 1.09244 1.09762 1.09996 1.10765 1.10819 1.11349 1.11488 1.11987 1.12473 1.12940 1.13573 1.13778 1.14379 1.14903 1.14983 1.15425 1.15496 1.16193 1.16283 1.16825 1.17439 1.17802 1.18051 1.18448 1.18647 1.18848 1.19169 1.19268 1.20177 1.20582 1.20879 1.21039 1.21978 1.22483 1.22890 1.23246 1.23963 1.24381 1.24939 1.25129 1.25525 1.25811 1.26703 1.27053 1.27487 1.27871 1.28170 1.28488 1.29038 1.29820 1.30168 1.30514 1.30699 1.31163 1.31841 1.31906 1.32226 1.32693 1.33435 1.33600 1.34292 1.34803 1.34933 1.35190 1.35470 1.36400 1.36770 1.37229 1.37827 1.37955 1.39003 1.39519 1.39802 1.40348 1.41036 1.41274 1.41570 1.42357 1.42679 1.43202 1.44094 1.44478 1.44879 1.44925 1.45857 1.46136 1.46738 1.47728 1.47979 1.48614 1.48913 1.49669 1.50133 1.50318 1.50491 1.50805 1.51783 1.52721 1.52992 1.53554 1.53792 1.53856 1.54571 1.55777 1.56350 1.56686 1.56880 1.57582 1.58827 1.59127 1.59268 1.60227 1.61088 1.61343 1.62084 1.62646 1.63664 1.64174 1.64656 1.65013 1.65287 1.65846 1.66765 1.67697 1.68539 1.68918 1.69396 1.70227 1.70495 1.71279 1.72055 1.72644 1.73619 1.74045 1.74315 1.75006 1.75329 1.76255 1.77091 1.77842 1.78007 1.79587 1.80625 1.80979 1.81684 1.83572 1.83948 1.84215 1.85006 1.86021 1.86766 1.87142 1.88072 1.88487 1.89113 1.89853 1.90806 1.91800 1.92502 1.93275 1.93366 1.94968 1.95566 1.95817 1.97684 1.97839 1.98405 1.98905 1.99916 2.00978 2.01206 2.01326 2.01775 2.03069 2.03316 2.03921 2.04883 2.05867 2.06440 2.06759 2.07904 2.08295 2.09506 2.09813 2.10005 2.10976 2.11527 2.11922 2.12404 2.13492 2.14626 2.15316 2.16078 2.17161 2.17399 2.18384 2.19001 2.19785 2.20253 2.21178 2.21377 2.22469 2.23462 2.23656 2.25246 2.25336 2.25910 2.26503 2.27678 2.28423 2.29331 2.29477 2.30747 2.32695 2.33085 2.34584 2.36026 2.37568 2.37730 2.38247 2.39010 2.39829 2.40758 2.41466 2.42656 2.42904 2.43417 2.44365 2.45286 2.46990 2.48530 2.49219 2.50231 2.52472 2.52646 2.53459 2.53782 2.55489 2.56635 2.57252 2.59089 2.60777 2.61935 2.62401 2.63978 2.65206 2.66462 2.67255 2.68509 2.70893 2.71654 2.73669 2.73849 2.75990 2.77423 2.78600 2.79057 2.79815 2.80841 2.81724 2.81999 2.82278 2.82808 2.84576 2.84706 2.85509 2.86226 2.87069 2.87351 2.87682 2.88171 2.88928 2.89069 2.89497 2.90629 2.90999 2.91693 2.92696 2.93470 2.93788 2.95707 2.96257 2.96615 2.97151 2.98123 2.98312 2.98478 2.99913 3.01020 3.01948 3.02257 3.02673 3.03650 3.04944 3.05078 3.06308 3.06650 3.08017 3.08475 3.09251 3.10106 3.10645 3.11556 3.12218 3.12466 3.13782 3.14923 3.15419 3.16091 3.16705 3.17445 3.17581 3.18593 3.19026 3.20001 3.20524 3.21198 3.21687 3.22951 3.23133 3.23677 3.24737 3.25126 3.25323 3.26573 3.27322 3.27889 3.28574 3.29481 3.29759 3.30492 3.31754 3.32096 3.32774 3.33784 3.34328 3.34792 3.35481 3.36058 3.36415 3.37048 3.37341 3.38054 3.38625 3.39267 3.39395 3.40280 3.41946 3.42345 3.43269 3.43666 3.44240 3.44956 3.45392 3.46155 3.47262 3.47928 3.49054 3.49547 3.50669 3.51788 3.52652 3.53172 3.53703 3.55183 3.56009 3.56403 3.57074 3.58854 3.59087 3.59704 3.60081 3.61438 3.62834 3.64001 3.65003 3.65478 3.66268 3.66714 3.68365 3.69008 3.69088 3.69938 3.71653 3.72417 3.73168 3.73914 3.74336 3.75664 3.76003 3.77844 3.79014 3.79963 3.80949 3.81437 3.82513 3.83952 3.84358 3.84604 3.86181 3.86739 3.87949 3.88461 3.88862 3.89818 3.90948 3.92659 3.93826 3.94820 3.97130 3.97882 3.98595 3.99373 3.99546 4.01072 4.01961 4.03061 4.03496 4.03990 4.04943 4.06238 4.07687 4.08033 4.08782 4.09921 4.11475 4.12401 4.13309 4.14558 4.16709 4.17054 4.17351 4.18296 4.18894 4.19419 4.21221 4.21473 4.22861 4.23541 4.24752 4.25717 4.26530 4.27163 4.29495 4.30337 4.31023 4.31427 4.32948 4.33176 4.33839 4.34897 4.35510 4.35939 4.37312 4.37765 4.37976 4.38509 4.39277 4.39696 4.40650 4.41501 4.41928 4.42286 4.43282 4.43877 4.44380 4.45289 4.46840 4.47714 4.48898 4.49096 4.50026 4.51264 4.52255 4.52986 4.54651 4.55167 4.56496 4.56897 4.58124 4.58537 4.59574 4.60417 4.60821 4.61006 4.62039 4.63135 4.63556 4.64650 4.65275 4.66195 4.66735 4.69269 4.69877 4.71256 4.72651 4.74011 4.74388 4.77181 4.78059 4.78873 4.79724 4.80677 4.81554 4.82951 4.83139 4.84459 4.85771 4.87470 4.88290 4.88452 4.89670 4.89984 4.90382 4.91921 4.93075 4.93980 4.94853 4.96934 4.97481 4.98950 4.99243 5.01401 5.03051 5.05248 5.08337 5.11191 5.12625 5.13488 5.16170 5.16506 5.17619 5.20534 5.23582 5.25408 5.27463 5.28108 5.32931 5.36413 5.36989 5.37922 5.40647 5.42942 5.44047 5.44763 5.46944 5.48583 5.49809 5.53120 5.55676 5.57813 5.62668 5.67192 5.68187 5.70220 5.72936 5.75353 5.78211 5.78962 5.81105 5.81376 5.83168 5.83665 5.85036 5.85385 5.85733 5.86345 5.87190 5.88072 5.90083 5.90778 5.94181 5.95244 5.99225 6.02939 6.06119 6.11162 6.17784 6.18636 6.23674 6.41301 6.58709 6.59331 6.68630 7.08567 7.12110 7.13997 7.15587 7.17762 7.18893 7.19576 7.19809 7.21301 7.24255 7.25701 7.26381 7.27131 7.30453 7.30575 7.31238 7.32006 7.33531 7.34098 7.35444 7.37663 7.38973 7.38998 7.40145 7.41988 7.42422 7.42834 7.43813 7.44948 7.46996 7.48348 7.49572 7.50277 7.52813 7.55553 7.57721 7.58888 7.59867 7.62035 7.62532 7.65386 7.66205 7.68552 7.71717 7.73564 7.76310 7.78046 7.80698 7.82485 7.84478 7.86071 7.87689 7.88140 7.89535 7.91950 7.92720 7.94664 7.95222 7.95317 7.96339 7.97014 7.99322 8.00217 8.02228 8.02587 8.05481 8.09461 8.11340 8.15228 8.19133 8.21515 8.24938 8.28176 8.29930 8.31555 8.33978 8.37693 8.38554 8.43623 8.44629 8.46356 8.53018 8.59539 8.62185 8.71658 8.74878 8.76384 8.85592 8.88174 9.27395 9.37177 10.03535 10.18707 10.44380 10.50796 10.53172 10.56563 10.56936 10.65781 10.70843 10.77504 10.92073 10.99157 11.08583 11.29179 11.47639 12.28644 14.52270 14.58034 14.59907 14.93414 15.15041 24.00172 24.29253 24.34983 24.40798 24.44009 24.46535 24.47181 24.51907 24.53350 24.54081 24.64410 24.95706 24.96125 24.97879 25.14924 25.35958 25.40357 25.78436 26.04505 27.08586 28.11245 36.17801 36.20742 36.32794 50.35015 216.04387 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 -0.308127 -0.752518 -0.183261 -0.616135 -0.881940 0.438314 0.032588 -0.473048 -0.336746 -0.185098 -0.030092 0.042189 -0.364384 -0.516096 -0.313205 0.739709 0.454653 -0.108401 -0.167141 -0.896472 -0.893983 0.474654 1.124763 0.117573 0.120055 0.151559 0.147931 0.155756 0.142262 0.122337 0.138876 0.166579 0.164631 0.160667 0.286058 0.173775 0.144668 0.141130 0.141393 0.151944 0.147997 0.198098 0.132167 0.137648 0.147373 0.146666 0.182636 -0.00000 2.6534 -1.1159 -2.0649 3.5425 -161.2829 -157.7103 -141.9981 -2.5263 -6.3223 2.3294 -7.6191 -4.0466 11.6656 -2.5263 -6.3223 2.3294 108.2006 -53.5771 -6.5794 -1.7401 11.1107 -21.1467 -18.5625 12.9404 35.4242 7.2542 -10318.7472 -3700.5371 -923.7780 -26.1399 -9.6841 -13.1128 176.5099 -28.2326 -21.3853 -2256.2943 -1735.6193 -702.0299 -34.0077 32.1399 39.1215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 PAULAPLA 2021-08-31T00:00:00.000 0 Single Point ipconazole_RRS CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4404637 RMSD=5.485e-09 Dipole=-1.240327,0.0567147,-0.6331673 Quadrupole=-1.9780811,-4.8684485,6.8465296,-3.1839028,6.1635891,-1.1959885 PG=C01 [X(C18H24Cl1N3O1)] 0 5.267137437 3.6463800578 -0.1265979821 0 -1.6992606384 -1.1693787502 1.8152111157 0 -1.1288156647 -2.738674045 -0.6666805656 0 -0.605158536 -3.3777435603 0.4105063503 0 0.3406362997 -4.147087336 -1.4897112402 0 -1.8107133724 -0.6084144962 0.5139614658 0 -2.929824466 0.4759620266 0.5074510192 0 -0.5701857831 0.2589298206 0.1573737985 0 -2.5687710488 1.3793532536 -0.7019292093 0 -1.0582674583 1.1618772927 -0.9834726377 0 -4.4041962933 0.0246036645 0.5319095765 0 -2.1561676541 -1.7113085681 -0.5130378686 0 0.7774537608 -0.4386320949 -0.0849354936 0 -4.7422785395 -0.855774832 1.7442239634 0 -5.3354007105 1.2489605223 0.5102167263 0 1.9195101994 0.5522822975 -0.1028281876 0 -0.5521846959 -3.2173609809 -1.7872704444 0 2.4901041985 0.98364722 -1.3028986935 0 2.4065390098 1.0948516608 1.0916312137 0 3.5141672195 1.9292756576 -1.321851709 0 3.4289046034 2.0393715728 1.0951947994 0 0.2729501927 -4.2072143567 -0.1352769776 0 3.9733403536 2.4508422774 -0.1179722473 0 -2.7537736546 1.0380780638 1.4331652096 0 -0.4424364085 0.879075161 1.0525630203 0 -2.7964123414 2.424776073 -0.4899082148 0 -3.1714612986 1.1042529412 -1.5738135972 0 -0.9070462878 0.6637549747 -1.9482122382 0 -0.4944921308 2.0947840182 -1.0285759425 0 -4.6058695862 -0.5487540093 -0.3839708757 0 -2.3204882781 -1.2815453995 -1.5018912325 0 -3.0744734345 -2.2062233304 -0.1969458199 0 0.7636648721 -0.9836188524 -1.0312488818 0 0.9475557097 -1.1743796054 0.705728205 0 -1.1852341258 -1.99072436 1.7517750293 0 -4.1280549544 -1.7541558623 1.7949917201 0 -4.5692675303 -0.3044259301 2.6736352367 0 -5.7956085955 -1.1508528684 1.7173384653 0 -6.3824704446 0.9358054917 0.549594781 0 -5.2041649159 1.8565737853 -0.3879430494 0 -5.1474573799 1.8880766238 1.3799416954 0 -0.8063815871 -2.8630981462 -2.774603425 0 2.1339830841 0.5747925086 -2.2427167004 0 1.9818657748 0.7722330563 2.0369273192 0 3.9516030431 2.2555164388 -2.256850136 0 3.8028029801 2.4500815684 2.0244651066 0 0.8764116002 -4.8710405637 0.4642276982