Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization ipconazole_RSR CONF250 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616774/Gau-9721.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616774/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF250/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF250 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 1.7296 1.4114 0.9613 1.3365 1.4415 1.3401 1.3118 1.3083 1.3475 1.5354 1.5378 1.5377 1.5375 1.5373 1.0973 1.534 1.5278 1.0939 1.5426 1.0895 1.0902 1.0895 1.0923 1.5267 1.5289 1.0983 1.0911 1.092 1.5031 1.0942 1.0952 1.0909 1.086 1.091 1.0918 1.0919 1.0908 1.3925 1.3891 1.0797 1.3845 1.0841 1.3871 1.0834 1.3866 1.0813 1.3841 1.0812 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.2269 121.7053 109.3816 128.9091 102.8183 102.5667 108.4385 111.4066 106.8928 101.1742 114.2802 114.5592 103.4283 118.7427 104.4759 116.6002 106.4945 105.9387 103.3897 115.6858 107.265 114.4603 108.4852 107.1913 105.6579 110.9941 111.1509 110.1811 112.1518 106.7745 105.7654 111.1931 110.292 112.7573 110.332 106.5548 115.8129 109.4667 107.5944 109.7162 107.0028 106.8356 115.3676 107.9664 107.0543 109.0632 110.2702 106.7564 111.6298 109.9383 110.3993 108.4382 108.9424 107.3749 109.7836 112.5992 111.5219 107.9885 106.7693 107.9449 111.8816 111.1881 111.1691 107.4809 107.6116 107.2894 119.8966 121.7466 118.3362 110.4268 123.0434 126.5293 121.1622 119.219 119.6188 121.282 119.7092 119.0088 119.334 120.4919 120.1738 119.2324 120.4933 120.2741 114.8066 121.8709 123.3212 119.6569 119.6898 120.6531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -166.1878 -55.6933 70.1533 -179.2675 0.062 84.3312 -153.41 -38.7964 -94.856 27.4028 142.0165 -0.0225 179.7295 179.2445 -1.0036 -0.084 -179.6883 -0.0268 -179.768 0.0713 179.6692 74.1117 -56.8826 -174.5968 -43.1483 -174.1425 68.1432 -166.7822 62.2235 -55.4907 -71.7522 54.1776 173.7108 43.3179 169.2477 -71.2191 166.7608 -67.3094 52.2238 179.6759 58.0057 -58.9172 59.7011 -61.9691 -178.892 -56.3954 -178.0656 65.0115 26.6842 -92.7433 148.5764 158.9428 39.5153 -79.165 -83.1151 157.4574 38.7771 75.8818 -159.4762 -43.7322 -48.9285 75.7134 -168.5426 -167.1734 -42.5315 73.2125 -27.0306 -149.7531 92.2652 -153.7403 83.5371 -34.4446 86.6265 -36.0961 -154.0777 172.6137 52.2309 -66.0516 -67.3144 172.3028 54.0203 53.0402 -67.3427 174.3748 0.2416 121.9627 -119.0277 120.2046 -118.0743 0.9352 -121.0039 0.7172 119.7268 -176.498 -56.1523 65.3738 58.9888 179.3346 -59.1393 -56.5619 63.7838 -174.6901 57.0455 -63.1442 177.3886 -174.8377 64.9727 -54.4945 -59.1809 -179.3705 61.1623 -76.8008 101.52 44.4572 -137.222 161.0231 -20.6561 178.5028 -1.5507 0.1252 -179.9284 -178.4238 1.6586 -0.0777 -179.9953 -0.0801 179.7106 179.9737 -0.2356 -0.0138 -179.8579 179.9043 0.0602 179.8269 -0.015 0.0355 -179.8064 -179.7806 0.0612 0.0638 179.9056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2117.6577715138 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= 1.08D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.11D-07 NBFU= 656 Berny optimization. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00168 0.00348 0.00382 0.00397 0.00471 0.00592 0.00643 0.00717 0.01297 0.01597 0.01704 0.02164 0.02193 0.02219 0.02237 0.02248 0.02263 0.02276 0.02280 0.02282 0.02289 0.02597 0.02614 0.03355 0.03437 0.03737 0.03856 0.04130 0.04224 0.04383 0.04714 0.04800 0.04951 0.05004 0.05200 0.05287 0.05370 0.05441 0.05471 0.05478 0.05504 0.05573 0.05732 0.05822 0.05990 0.06389 0.07118 0.07184 0.07299 0.08337 0.09291 0.10005 0.10250 0.11384 0.12771 0.13246 0.14054 0.15206 0.15692 0.15966 0.15996 0.15999 0.16000 0.16000 0.16002 0.16006 0.16020 0.16027 0.16116 0.16177 0.16766 0.17807 0.18240 0.19657 0.21144 0.21999 0.22142 0.22356 0.23333 0.23502 0.23717 0.24922 0.25003 0.25590 0.26532 0.27212 0.28035 0.28330 0.28950 0.29150 0.29417 0.29626 0.29900 0.30614 0.32257 0.33386 0.33925 0.34121 0.34252 0.34345 0.34452 0.34483 0.34565 0.34599 0.34642 0.34663 0.34712 0.34730 0.34777 0.34840 0.34854 0.34974 0.35214 0.35586 0.35641 0.35839 0.35867 0.36158 0.36320 0.36702 0.39724 0.41378 0.43261 0.43460 0.47334 0.47912 0.48110 0.48746 0.50549 0.53532 0.55215 0.58161 0.61655 0.71858 -4.74664540e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.91896 1.96986 1.92434 1.86513 2.01664 1.91539 1.86826 1.92166 1.86880 1.86594 2.00650 1.88880 1.86980 1.89886 1.91768 1.87802 1.95128 1.91120 1.91998 1.89406 1.90657 1.87916 1.91540 1.95195 1.93951 1.89815 1.87012 1.88634 1.95039 1.93409 1.93535 1.88041 1.88441 1.87639 2.08931 2.12547 2.06784 1.92933 2.14360 2.21026 2.11359 2.07972 2.08988 2.11566 2.08977 2.07775 2.07915 2.10931 2.09472 2.07740 2.10933 2.09646 2.00581 2.12472 2.15263 2.08490 2.08555 2.11273 -2.84273 -0.90543 1.28580 -3.10425 -0.00164 1.48665 -2.67017 -0.64975 -1.60743 0.51894 2.53936 0.00186 -3.14119 3.10054 -0.04252 0.00095 -3.13415 -0.00119 -3.14124 0.00012 3.13511 1.30397 -0.98934 -3.03433 -0.74793 -3.04124 1.19696 -2.91410 1.07578 -0.96921 -1.27805 0.93383 3.00476 0.73449 2.94637 -1.26588 2.89836 -1.17294 0.89799 3.14041 1.01951 -1.03236 1.05321 -1.06770 -3.11957 -0.98544 -3.10634 1.12498 0.47794 -1.59573 2.61156 2.78782 0.71415 -1.36174 -1.43137 2.77815 0.70226 1.26352 -2.83470 -0.81579 -0.91850 1.26647 -2.99781 -2.99140 -0.80644 1.21247 -0.44139 -2.58548 1.63714 -2.66143 1.47767 -0.58290 1.52892 -0.61516 -2.67573 2.97350 0.87376 -1.18816 -1.20055 2.98290 0.92098 0.90894 -1.19079 3.03047 -0.02259 2.10133 -2.09757 2.05511 -2.10416 -0.01987 -2.14279 -0.01887 2.06542 -3.06580 -0.95764 1.15214 1.03566 -3.13937 -1.02959 -0.98678 1.12137 -3.05203 0.97096 -1.12645 3.07433 -3.07365 1.11212 -0.97029 -1.04941 3.13635 1.05395 -1.31826 1.78658 0.79147 -2.38688 2.83568 -0.34266 3.10635 -0.03284 0.00030 -3.13889 -3.10480 0.03596 0.00048 3.14124 -0.00158 3.13749 3.13760 -0.00652 0.00005 -3.14043 -3.14072 0.00199 -3.14159 0.00212 0.00251 -3.13696 -3.14084 -0.00137 -0.00036 3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000763 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.396131e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7619 1.4366 0.9631 1.3598 1.4551 1.3511 1.3239 1.3211 1.3607 1.5445 1.5452 1.5434 1.5465 1.5457 1.0973 1.5447 1.5366 1.0931 1.5528 1.0902 1.0914 1.0911 1.0932 1.5364 1.5384 1.0988 1.0904 1.0911 1.5121 1.0949 1.0961 1.0942 1.0885 1.0938 1.0945 1.0943 1.0936 1.4001 1.3961 1.0793 1.3915 1.0853 1.3945 1.0849 1.3924 1.0826 1.3898 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.1391 121.483 109.2432 129.2286 102.6153 102.676 108.4347 111.518 106.1855 101.554 114.4614 114.6569 103.3948 118.6067 104.0279 116.991 106.7827 105.8335 103.6929 115.6588 106.3632 114.9149 108.7577 107.0229 105.6751 110.31 111.2115 109.9623 112.4056 107.3065 105.8808 111.0562 109.9474 112.8646 110.2558 106.8651 115.5458 109.7436 107.0425 110.1027 107.0745 106.9102 114.9632 108.2207 107.1321 108.7971 109.8737 107.6046 111.7995 109.5032 110.0064 108.5222 109.2384 107.6692 109.7433 111.8389 111.1245 108.7567 107.1504 108.0804 111.749 110.8147 110.887 107.7403 107.9691 107.5093 119.7088 121.7802 118.4785 110.5421 122.8176 126.6403 121.0994 119.1587 119.7418 121.2186 119.735 119.0464 119.1261 120.8553 120.0184 119.0257 120.8566 120.1177 114.9233 121.738 123.3376 119.4557 119.4926 121.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -162.8575 -51.8577 73.6903 -177.8607 -0.0918 85.1834 -152.9849 -37.2208 -92.097 29.7347 145.4988 0.107 -179.9776 177.6506 -2.4339 0.0506 -179.5736 -0.0704 -179.9818 0.0108 179.6282 74.7156 -56.6824 -173.8498 -42.8506 -174.2487 68.584 -166.9618 61.6401 -55.5272 -73.2249 53.507 172.1624 42.0871 168.819 -72.5256 166.0661 -67.202 51.4534 179.936 58.4171 -59.1478 60.3465 -61.1725 -178.7374 -56.4575 -177.9765 64.4587 27.376 -91.4371 149.6226 159.7244 40.9112 -78.0291 -82.0189 159.168 40.2277 72.3871 -162.4234 -46.7491 -52.6354 72.5541 -171.7716 -171.4034 -46.2139 69.4604 -25.2992 -148.1467 93.7903 -152.498 84.6545 -33.4086 87.5914 -35.256 -153.3191 170.3704 50.0641 -68.0762 -68.7857 170.9079 52.7676 52.0798 -68.2265 173.6331 -1.2836 120.4091 -120.1694 117.7603 -120.5471 -1.1255 -122.7614 -1.0687 118.3529 -175.6571 -54.8679 66.0139 59.3387 -179.8722 -58.9903 -56.5385 64.2507 -174.8675 55.6291 -64.5444 176.143 -176.1094 63.7171 -55.5955 -60.129 179.6975 60.3849 -75.5439 102.3486 45.3343 -136.7733 162.4607 -19.6469 177.9786 -1.8828 0.0168 -179.8446 -177.8897 2.0632 0.0277 179.9807 -0.0904 179.7646 179.7702 -0.3748 0.0026 -179.9331 -179.9506 0.1136 -179.9994 0.1219 0.1443 -179.7343 -179.9572 -0.0786 -0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0584933529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.853156 0.000000 8.618662 3.690530 0.000000 7.675376 4.479943 1.336526 0.000000 9.287507 5.743730 2.175115 2.240492 0.000000 8.226438 1.411425 2.518305 3.281251 4.463551 0.000000 8.824080 2.391750 3.095390 4.003551 4.492322 1.535412 0.000000 6.707465 2.437459 3.073297 3.229791 4.773119 1.537769 2.374310 0.000000 8.206916 2.898831 4.357179 4.988064 5.677851 2.412013 1.537493 2.453257 0.000000 6.784293 2.919732 4.345772 4.608527 5.824902 2.410485 2.454290 1.534005 1.542552 0.000000 10.360784 3.006962 3.809759 4.980053 4.993941 2.644035 1.537306 3.841492 2.616076 3.858413 0.000000 8.804845 2.370240 1.441513 2.426794 3.579477 1.537718 2.581429 2.587464 3.828438 3.828590 3.235912 0.000000 6.016657 2.979366 3.806532 3.615737 5.606462 2.595327 3.804939 1.527842 3.811419 2.574562 5.168910 3.229048 0.000000 11.091938 3.072529 5.057831 6.224250 6.456726 3.382995 2.595766 4.587923 3.106633 4.351212 1.526688 4.158277 5.729976 0.000000 10.952738 4.476426 4.595299 5.690172 5.164137 3.909246 2.503475 4.842298 3.235955 4.651405 1.528890 4.424939 6.302360 2.498636 0.000000 4.513953 4.413709 4.776066 4.230763 6.215434 3.907342 4.867892 2.507332 4.592369 3.127249 6.346061 4.528496 1.503121 6.980487 7.298496 0.000000 9.511686 4.636184 1.340092 2.184241 1.308252 3.452339 3.490336 4.109345 4.848217 5.153175 3.842453 2.510066 5.050207 5.250668 4.226815 5.932595 0.000000 3.984225 5.363551 4.726622 3.843132 5.751896 4.574394 5.442602 3.211089 5.344787 4.003435 6.934452 4.885109 2.506984 7.796655 7.734787 1.392498 5.764319 0.000000 3.984441 5.121040 6.077921 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4.037456 3.533971 3.622828 4.708546 4.289715 3.108984 4.066170 3.018969 2.482317 2.661437 2.159898 0.000000 12.258214 3.956100 5.673025 6.950161 6.938033 4.300751 3.533848 5.619707 4.188009 5.478159 2.166482 4.811233 6.738977 1.094250 2.749277 8.056641 5.694333 8.812752 8.738212 10.067964 10.004657 7.550927 10.598045 4.284240 6.128489 3.753751 4.622775 6.369345 5.718609 2.436769 4.161744 5.596218 6.960126 6.640659 4.839504 0.000000 10.979047 2.333491 4.970398 6.119599 6.675704 3.082183 2.853914 4.365606 3.406790 4.334978 2.188482 3.802902 5.255815 1.088489 3.482617 6.635241 5.408739 7.529265 7.265810 8.814491 8.591331 6.977456 9.274475 3.860335 5.090887 2.910991 4.201476 5.358699 4.387820 2.515405 3.360674 4.386286 5.493408 5.013159 3.151267 1.774309 0.000000 11.106175 3.480634 5.766331 6.865529 7.138744 3.841463 2.928134 4.803898 2.919643 4.243948 2.183576 4.874013 5.954937 1.093767 2.767253 7.120822 5.986850 7.998189 7.593339 9.154445 8.802282 7.550851 9.503605 3.833196 5.422158 2.214181 3.332775 5.075010 4.362389 3.058699 4.592618 5.641207 6.435325 5.776013 4.364492 1.760558 1.766384 0.000000 10.764747 4.970658 4.298061 5.326211 4.453645 4.117094 2.749902 4.909663 3.580695 4.845321 2.193759 4.454069 6.403851 3.486080 1.094500 7.296215 3.680495 7.527334 8.176987 8.566381 9.148678 5.334718 9.312369 2.350733 4.719340 4.080574 3.321792 5.232546 5.701862 2.489572 4.277851 5.544171 6.654647 6.870958 5.860147 3.743043 4.345005 3.795519 0.000000 10.879873 4.820327 5.393073 6.404255 5.980053 4.328535 2.807747 5.030302 2.954308 4.471820 2.181941 5.156758 6.517263 2.801742 1.094336 7.410814 5.115836 7.909827 8.037112 8.919818 9.035474 6.652589 9.428549 2.948842 5.136448 3.059238 2.572454 4.896376 5.107784 3.057908 5.012764 6.182215 6.993809 6.752386 5.755405 3.149380 3.799806 2.602671 1.767885 0.000000 12.129018 5.184122 5.394564 6.602727 5.871681 4.788681 3.483032 5.871314 4.233213 5.691481 2.182301 5.166548 7.292777 2.737435 1.093605 8.375207 4.891089 8.813782 9.174063 9.939552 10.264851 6.777541 10.602408 3.601720 5.957252 4.290292 4.136065 6.273482 6.320304 2.478055 4.679195 6.204098 7.539909 7.537451 6.137040 2.512289 3.752906 3.059134 1.769868 1.764557 0.000000 10.366051 4.727027 2.137974 3.237896 2.147571 3.672392 3.400191 4.605657 4.855794 5.455133 3.318541 2.865039 5.699333 4.692310 3.620345 6.680855 1.079254 6.613954 7.913190 7.777336 8.919011 3.152243 8.844932 2.816150 4.198530 5.549080 5.113090 5.958019 6.333420 2.594061 2.641571 3.766510 5.434910 6.373891 5.321822 4.977096 4.984152 5.498561 3.043662 4.566354 4.042431 0.000000 4.878115 5.269137 3.873702 2.813254 4.736365 4.298683 5.211465 3.178875 5.434083 4.287375 6.625631 4.274890 2.703329 7.608843 7.443547 2.149107 4.855368 1.085271 3.385536 2.147692 3.871973 3.524593 3.385202 4.861448 2.594804 6.293351 5.883151 4.162107 4.812321 6.642249 5.352979 4.043292 2.544570 3.729785 5.002747 8.548764 7.360945 7.928599 7.091381 7.699819 8.429089 5.828750 0.000000 4.871431 4.919158 6.488417 6.188377 8.077974 4.910092 5.732958 3.648596 4.988164 3.498832 7.116556 5.909615 2.752373 7.343891 8.112271 2.151447 7.629870 3.389726 1.084945 3.869673 2.142598 7.228171 3.379173 6.089675 4.218920 5.221228 5.602279 3.457223 2.920283 7.605257 6.809877 5.672753 3.628761 2.414901 4.452686 8.423420 6.885402 7.195755 8.285153 7.941599 9.099625 8.233393 4.286137 0.000000 2.863282 7.503171 6.220182 5.068131 6.589727 6.570848 7.275307 5.221655 7.151759 5.861343 8.765727 6.728851 4.675365 9.756711 9.389998 3.414399 7.004537 2.157265 3.867365 1.082637 3.399415 5.367247 2.149228 6.841449 4.624742 8.018018 7.370312 5.324307 6.277671 8.915111 7.809216 6.521260 4.773460 5.513101 7.208128 10.744032 9.575716 9.913946 8.958728 9.471672 10.432825 7.999910 2.485226 4.952253 0.000000 2.863366 7.254618 8.106362 7.484976 9.283263 6.979681 7.650188 5.514386 6.811100 5.304502 9.134619 7.863992 4.699617 9.543022 9.920523 3.413893 9.144337 3.869227 2.159840 3.400416 1.082543 8.281936 2.147885 7.755849 5.692077 7.198546 7.140174 4.786679 4.969974 9.646684 8.865666 7.634782 5.426290 4.718777 6.831457 10.635965 9.206905 9.329290 9.923184 9.660940 10.973524 9.884584 4.954496 2.476525 4.288528 0.000000 7.702898 6.555213 3.135216 2.102631 2.151943 5.245871 5.652270 4.961639 6.518539 6.128763 6.580280 4.481536 5.341517 7.959359 6.978154 5.442374 3.135865 4.521857 6.743982 5.201082 7.232173 1.079327 6.551584 4.823374 4.001807 7.522290 6.708490 6.098706 7.028887 6.224310 5.180564 4.660829 4.899636 6.402340 6.655588 8.604920 8.004081 8.534368 6.231619 7.544330 7.752649 4.164709 3.498290 7.546653 4.916175 8.298355 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954734 0.1240303 0.1061559 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.9838302799 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 -0.0582228203 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.8644259305 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 -0.0582611322 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.0106882313 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 -0.0583660820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.2977593867 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 -0.0583697759 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2105.9287264816 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 -0.0583456336 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.3135600535 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 -0.0583682034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.4186053094 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 -0.0583794325 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.5041914301 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 -0.0583894600 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.4952962234 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 -0.0583899468 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.5016270224 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 -0.0583907722 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.4954067361 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 -0.0583902533 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.4810782631 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 -0.0583888302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.4780004983 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 -0.0583884614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.4754588162 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 -0.0583880896 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= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.58D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.70041002893 -1399.20750971327 0.492900315659 -1400.34556745519 -1.138057741917 -1400.35380842056 -0.008240965370 -1400.36880815963 -0.014999739071 -1400.36960475774 -0.000796598114 -1400.36969498725 -0.000090229505 -1400.36970465063 -0.000009663388 -1400.36970516654 -0.000000515905 -1400.36970528140 -0.000000114863 -1400.36970528682 -0.000000005423 -1400.36970528783 -0.000000001005 -1400.36970528800 -0.000000000166 -1400.36970528788 0.000000000120 -1400.36970528795 -0.000000000079 -1400.36970528786 0.000000000095 -1400.36970529 16 1.395763790381e+03 -7.514329061699e+03 2.600596287869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.49645291e-01 -7.19002665e-01 7.34791670e-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 0.012311993 0.004147834 -0.006760760 -0.007806914 0.007079622 0.008542171 -0.010136428 0.005049774 0.004768646 0.015867193 0.010306978 0.006400595 0.000307142 -0.012687563 -0.009607918 0.004912421 -0.007619516 -0.005713615 -0.001027079 -0.002387510 -0.002521385 0.003618760 -0.000503039 -0.000711024 -0.002479179 0.003144195 -0.004421899 0.001607117 0.004460622 -0.002813170 -0.000444668 -0.002826060 0.001547057 -0.003521034 0.001256694 0.007288604 0.000170077 -0.000440774 0.004298307 -0.002836447 0.002592427 0.002433796 -0.001484843 -0.002408202 -0.003633216 -0.000956922 -0.000195973 0.001843744 -0.017589203 -0.002685550 -0.000730790 -0.000758292 -0.005680824 0.000722881 -0.003293841 0.003924185 0.001597187 0.002863423 -0.004487426 -0.001337447 -0.000116419 0.005516727 -0.000310543 0.015236367 -0.006937792 -0.006025724 -0.005209444 -0.001849708 0.002712415 0.000194150 -0.000401825 0.000941697 -0.000458037 -0.000521222 0.001040847 -0.000131009 -0.000038520 0.000830581 -0.000254896 -0.000327511 -0.001130385 0.000980742 0.000199255 -0.000801657 -0.000052045 0.000363338 0.000879733 0.000533719 -0.000202952 0.000371218 -0.000550322 0.000831092 -0.000546437 0.000283652 0.001266411 -0.000253310 -0.000332330 -0.000911797 0.000202515 -0.001137043 0.000405355 0.000088153 0.000514173 0.001235890 0.001624424 -0.002042323 -0.001317909 0.000133924 0.002153467 0.000743627 0.001781627 0.000069586 0.001233940 -0.001378568 0.001341798 -0.001260114 -0.000556016 0.000072827 0.001652919 -0.000887035 -0.001907689 -0.000604203 0.000379182 0.000071000 0.000506225 0.000204025 -0.000316609 -0.000894834 0.000157296 -0.000769766 0.000772796 0.000362288 0.001063037 -0.000371682 -0.000500973 0.000682529 0.000962384 -0.000404953 0.000757606 -0.000089783 -0.000106089 0.017589203 0.004125512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37284724493 -1400.37284817722 -0.000000932289 -1400.37284818035 -0.000000003130 -1400.37284818618 -0.000000005828 -1400.37284818601 0.000000000166 -1400.37284818640 -0.000000000387 -1400.37284818642 -0.000000000020 -1400.37284818628 0.000000000143 -1400.37284818646 -0.000000000179 -1400.37284819 9 1.395148370165e+03 -7.491489009728e+03 2.589550720651e+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) PT157751.100S Thu Sep 2 08:05:55 2021 8.97871475e-01 -7.33239546e-01 7.00109879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3728482 3.867E-9 5.159E-6 -3.3393847,-1.5517852,4.8911699,-2.0797272,0.7615256,-1.2599477 C01 [X(C18H24Cl1N3O1)] -1.0817958 0.3306718 0.744541 -0.000008757 -0.000003061 0.000006465 -0.000004053 0.000007841 -0.000001841 -0.000000663 0.000000407 0.000009946 0.000010340 0.000018796 0.000005327 -0.000003682 -0.000013666 -0.000021964 0.000004891 -0.000005091 -0.000000484 -0.000005153 -0.000004609 -0.000006105 0.000006929 -0.000004063 0.000004521 0.000004475 0.000004447 0.000001109 -0.000004757 0.000000905 -0.000000830 -0.000002959 -0.000001669 0.000003917 0.000006130 0.000007720 -0.000007301 -0.000005873 -0.000000398 -0.000007395 0.000003938 -0.000005934 -0.000009041 0.000001575 0.000002499 0.000004471 -0.000004811 0.000001884 0.000002190 -0.000016099 -0.000000236 0.000002881 0.000003172 -0.000002308 -0.000003651 0.000001628 0.000002311 0.000002932 -0.000009893 -0.000004045 0.000007396 -0.000005802 -0.000005367 0.000004811 0.000005782 -0.000003985 0.000008559 0.000020828 0.000009637 -0.000010508 0.000000913 0.000002446 -0.000000362 -0.000001396 -0.000000320 0.000000145 -0.000000947 0.000001127 0.000000005 -0.000000783 -0.000001429 -0.000002121 0.000002343 -0.000000836 -0.000000489 0.000000623 0.000002002 0.000000817 0.000001183 0.000001161 0.000000483 -0.000001793 -0.000002003 0.000001657 -0.000000497 -0.000002693 0.000001874 0.000000923 -0.000000219 0.000002895 -0.000000399 0.000001085 0.000000716 0.000000024 -0.000004573 0.000002505 -0.000003608 -0.000000557 -0.000000508 0.000001350 0.000001282 0.000002105 -0.000000139 0.000003888 0.000000781 0.000002565 -0.000001152 -0.000002350 0.000000937 0.000002100 -0.000003029 -0.000001303 -0.000000474 -0.000000458 0.000003141 -0.000003154 -0.000001617 0.000001429 -0.000001127 0.000000305 0.000000171 0.000001006 -0.000000606 0.000000559 -0.000001923 0.000000298 -0.000000784 0.000002266 0.000001449 -0.000001698 0.000000083 0.000000098 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization ipconazole_RSR CONF250 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF250 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF250/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 1.7619 1.4366 0.9631 1.3598 1.4551 1.3511 1.3239 1.3211 1.3607 1.5445 1.5452 1.5434 1.5465 1.5457 1.0973 1.5447 1.5366 1.0931 1.5528 1.0902 1.0914 1.0911 1.0932 1.5364 1.5384 1.0988 1.0904 1.0911 1.5121 1.0949 1.0961 1.0942 1.0885 1.0938 1.0945 1.0943 1.0936 1.4001 1.3961 1.0793 1.3915 1.0853 1.3945 1.0849 1.3924 1.0826 1.3898 1.0825 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.1391 121.483 109.2432 129.2286 102.6153 102.676 108.4347 111.518 106.1855 101.554 114.4614 114.6569 103.3948 118.6067 104.0279 116.991 106.7827 105.8335 103.6929 115.6588 106.3632 114.9149 108.7577 107.0229 105.6751 110.31 111.2115 109.9623 112.4056 107.3065 105.8808 111.0562 109.9474 112.8646 110.2558 106.8651 115.5458 109.7436 107.0425 110.1027 107.0745 106.9102 114.9632 108.2207 107.1321 108.7971 109.8737 107.6046 111.7995 109.5032 110.0064 108.5222 109.2384 107.6692 109.7433 111.8389 111.1245 108.7567 107.1504 108.0804 111.749 110.8147 110.887 107.7403 107.9691 107.5093 119.7088 121.7802 118.4785 110.5421 122.8176 126.6403 121.0994 119.1587 119.7418 121.2186 119.735 119.0464 119.1261 120.8553 120.0184 119.0257 120.8566 120.1177 114.9233 121.738 123.3376 119.4557 119.4926 121.0516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -162.8575 -51.8577 73.6903 -177.8607 -0.0918 85.1834 -152.9849 -37.2208 -92.097 29.7347 145.4988 0.107 -179.9776 177.6506 -2.4339 0.0506 -179.5736 -0.0704 -179.9818 0.0108 179.6282 74.7156 -56.6824 -173.8498 -42.8506 -174.2487 68.584 -166.9618 61.6401 -55.5272 -73.2249 53.507 172.1624 42.0871 168.819 -72.5256 166.0661 -67.202 51.4534 179.936 58.4171 -59.1478 60.3465 -61.1725 -178.7374 -56.4575 -177.9765 64.4587 27.376 -91.4371 149.6226 159.7244 40.9112 -78.0291 -82.0189 159.168 40.2277 72.3871 -162.4234 -46.7491 -52.6354 72.5541 -171.7716 -171.4034 -46.2139 69.4604 -25.2992 -148.1467 93.7903 -152.498 84.6545 -33.4086 87.5914 -35.256 -153.3191 170.3704 50.0641 -68.0762 -68.7857 170.9079 52.7676 52.0798 -68.2265 173.6331 -1.2836 120.4091 -120.1694 117.7603 -120.5471 -1.1255 -122.7614 -1.0687 118.3529 -175.6571 -54.8679 66.0139 59.3387 -179.8722 -58.9903 -56.5385 64.2507 -174.8675 55.6291 -64.5444 176.143 -176.1094 63.7171 -55.5955 -60.129 179.6975 60.3849 -75.5439 102.3486 45.3343 -136.7733 162.4607 -19.6469 177.9786 -1.8828 0.0168 -179.8446 -177.8897 2.0632 0.0277 179.9807 -0.0904 179.7646 179.7702 -0.3748 0.0026 -179.9331 -179.9506 0.1136 -179.9994 0.1219 0.1443 -179.7343 -179.9572 -0.0786 -0.021 179.8576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00117 0.00221 0.00301 0.00323 0.00336 0.00358 0.00396 0.00566 0.00753 0.00831 0.01595 0.01736 0.01748 0.01847 0.01972 0.02061 0.02293 0.02324 0.02552 0.02615 0.02845 0.02923 0.03547 0.03673 0.03803 0.03848 0.03983 0.04104 0.04159 0.04268 0.04357 0.04376 0.04450 0.04547 0.04596 0.04654 0.04711 0.04789 0.04873 0.05037 0.05204 0.05240 0.05547 0.05777 0.06286 0.06325 0.06457 0.07013 0.07255 0.07915 0.08349 0.08925 0.09597 0.10860 0.11294 0.11476 0.11590 0.11658 0.11807 0.11921 0.12075 0.12334 0.12493 0.12757 0.13668 0.14285 0.14443 0.14786 0.15365 0.15841 0.16014 0.16957 0.17865 0.18091 0.18381 0.18932 0.19045 0.19284 0.19541 0.19873 0.20351 0.21478 0.22156 0.22685 0.23467 0.24330 0.25266 0.25957 0.26258 0.26914 0.27339 0.28050 0.28637 0.29152 0.29326 0.29689 0.31449 0.31712 0.32041 0.32238 0.32422 0.32754 0.32842 0.32927 0.33074 0.33166 0.33312 0.33417 0.33611 0.33727 0.33820 0.33910 0.34039 0.34260 0.34489 0.35267 0.35525 0.35678 0.35898 0.35939 0.36120 0.36844 0.37019 0.39025 0.41004 0.41079 0.42002 0.46291 0.46371 0.46540 0.50454 0.50935 0.52498 0.59778 Angle between quadratic step and forces= 80.16 degrees. 1 2 0.00029673 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.32943 2.71472 1.81994 2.56958 2.74966 2.55326 2.50184 2.49659 2.57143 2.91873 2.92004 2.91653 2.92255 2.92092 2.07358 2.91900 2.90381 2.06574 2.93443 2.06015 2.06251 2.06187 2.06585 2.90332 2.90723 2.07638 2.06057 2.06179 2.85748 2.06912 2.07134 2.06783 2.05695 2.06692 2.06831 2.06799 2.06661 2.64575 2.63824 2.03949 2.62962 2.05086 2.63515 2.05025 2.63125 2.04589 2.62639 2.04571 2.03963 1.90484 2.12028 1.90665 2.25546 1.79098 1.79203 1.89254 1.94636 1.85329 1.77245 1.99773 2.00114 1.80458 2.07008 1.81563 2.04188 1.86371 1.84714 1.80978 2.01863 1.85639 2.00564 1.89818 1.86790 1.84438 1.92527 1.94101 1.91920 1.96185 1.87285 1.84797 1.93830 1.91894 1.96986 1.92433 1.86515 2.01665 1.91539 1.86824 1.92165 1.86880 1.86594 2.00649 1.88881 1.86981 1.89887 1.91766 1.87805 1.95127 1.91119 1.91997 1.89407 1.90657 1.87918 1.91538 1.95196 1.93949 1.89816 1.87013 1.88636 1.95039 1.93408 1.93534 1.88042 1.88442 1.87639 2.08931 2.12546 2.06784 1.92932 2.14357 2.21029 2.11358 2.07971 2.08989 2.11566 2.08977 2.07775 2.07914 2.10932 2.09472 2.07739 2.10935 2.09645 2.00579 2.12473 2.15265 2.08490 2.08554 2.11275 -2.84240 -0.90509 1.28614 -3.10426 -0.00160 1.48673 -2.67009 -0.64962 -1.60740 0.51897 2.53943 0.00187 -3.14120 3.10059 -0.04248 0.00088 -3.13415 -0.00123 -3.14128 0.00019 3.13510 1.30403 -0.98930 -3.03425 -0.74788 -3.04121 1.19702 -2.91403 1.07582 -0.96913 -1.27802 0.93387 3.00480 0.73456 2.94645 -1.26581 2.89840 -1.17290 0.89803 3.14048 1.01957 -1.03232 1.05324 -1.06766 -3.11956 -0.98537 -3.10628 1.12502 0.47780 -1.59588 2.61141 2.78772 0.71404 -1.36186 -1.43150 2.77801 0.70211 1.26339 -2.83482 -0.81593 -0.91866 1.26631 -2.99798 -2.99155 -0.80659 1.21231 -0.44155 -2.58565 1.63695 -2.66159 1.47750 -0.58309 1.52876 -0.61533 -2.67592 2.97352 0.87378 -1.18815 -1.20054 2.98291 0.92097 0.90896 -1.19078 3.03047 -0.02240 2.10154 -2.09735 2.05530 -2.10394 -0.01964 -2.14259 -0.01865 2.06565 -3.06579 -0.95763 1.15216 1.03566 -3.13936 -1.02958 -0.98678 1.12139 -3.05201 0.97091 -1.12651 3.07428 -3.07369 1.11207 -0.97032 -1.04945 3.13631 1.05391 -1.31849 1.78632 0.79123 -2.38714 2.83547 -0.34290 3.10631 -0.03286 0.00029 -3.13888 -3.10476 0.03601 0.00048 3.14126 -0.00158 3.13748 3.13758 -0.00654 0.00005 -3.14042 -3.14073 0.00198 -3.14158 0.00213 0.00252 -3.13696 -3.14085 -0.00137 -0.00037 3.13911 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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-0.00003 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00048 -0.00053 -0.00054 -0.00053 -0.00058 -0.00059 -0.00049 -0.00055 -0.00056 -0.00020 -0.00020 -0.00023 -0.00018 -0.00018 -0.00021 -0.00020 -0.00021 -0.00024 -0.00004 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 0.00051 0.00058 0.00055 0.00062 0.00052 0.00059 0.00007 0.00002 -0.00000 -0.00005 -0.00007 -0.00009 0.00000 -0.00002 0.00000 0.00001 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00007 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00004 -0.00003 -0.00000 -0.00004 -0.00000 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00003 -0.00004 -0.00089 -0.00090 -0.00091 0.00010 -0.00004 -0.00000 0.00002 -0.00003 0.00017 0.00019 0.00015 0.00001 -0.00000 -0.00015 -0.00016 0.00007 0.00001 0.00003 0.00004 -0.00006 -0.00000 -0.00014 -0.00013 -0.00017 -0.00012 -0.00010 -0.00014 -0.00012 -0.00011 -0.00015 -0.00013 -0.00018 -0.00015 -0.00018 -0.00023 -0.00020 -0.00016 -0.00020 -0.00017 -0.00005 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 0.00036 0.00040 0.00039 0.00033 0.00036 0.00036 0.00037 0.00041 0.00041 0.00003 0.00002 0.00003 0.00008 0.00007 0.00008 0.00005 0.00004 0.00006 0.00041 0.00044 0.00047 0.00045 0.00048 0.00051 0.00042 0.00046 0.00048 -0.00003 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00048 -0.00053 -0.00054 -0.00053 -0.00058 -0.00059 -0.00049 -0.00055 -0.00056 -0.00020 -0.00020 -0.00023 -0.00018 -0.00018 -0.00021 -0.00020 -0.00021 -0.00024 -0.00004 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 0.00051 0.00058 0.00055 0.00062 0.00052 0.00059 0.00007 0.00002 -0.00000 -0.00005 -0.00007 -0.00009 0.00000 -0.00002 0.00000 0.00001 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 3.32937 2.71474 1.81995 2.56960 2.74965 2.55328 2.50186 2.49662 2.57146 2.91873 2.92004 2.91653 2.92254 2.92092 2.07358 2.91904 2.90378 2.06574 2.93442 2.06016 2.06252 2.06188 2.06585 2.90330 2.90722 2.07638 2.06058 2.06180 2.85748 2.06914 2.07134 2.06784 2.05696 2.06692 2.06831 2.06800 2.06662 2.64577 2.63823 2.03949 2.62961 2.05087 2.63515 2.05025 2.63128 2.04589 2.62640 2.04572 2.03963 1.90482 2.12026 1.90666 2.25547 1.79096 1.79202 1.89249 1.94634 1.85332 1.77247 1.99775 2.00113 1.80453 2.07007 1.81564 2.04191 1.86370 1.84717 1.80982 2.01859 1.85639 2.00560 1.89818 1.86795 1.84436 1.92524 1.94102 1.91920 1.96188 1.87287 1.84799 1.93825 1.91897 1.96984 1.92435 1.86514 2.01665 1.91537 1.86824 1.92166 1.86880 1.86595 2.00650 1.88880 1.86978 1.89888 1.91769 1.87803 1.95130 1.91122 1.91995 1.89404 1.90658 1.87917 1.91540 1.95194 1.93952 1.89816 1.87013 1.88632 1.95039 1.93408 1.93535 1.88041 1.88442 1.87639 2.08931 2.12548 2.06783 1.92933 2.14360 2.21026 2.11359 2.07973 2.08987 2.11567 2.08978 2.07774 2.07917 2.10931 2.09471 2.07742 2.10932 2.09645 2.00581 2.12473 2.15263 2.08491 2.08557 2.11271 -2.84329 -0.90599 1.28523 -3.10416 -0.00165 1.48673 -2.67007 -0.64965 -1.60722 0.51916 2.53958 0.00187 -3.14120 3.10044 -0.04264 0.00095 -3.13414 -0.00120 -3.14124 0.00012 3.13510 1.30389 -0.98942 -3.03442 -0.74800 -3.04132 1.19687 -2.91415 1.07572 -0.96928 -1.27815 0.93369 3.00466 0.73438 2.94622 -1.26601 2.89824 -1.17310 0.89786 3.14042 1.01951 -1.03238 1.05322 -1.06770 -3.11959 -0.98542 -3.10634 1.12496 0.47816 -1.59548 2.61180 2.78804 0.71440 -1.36151 -1.43112 2.77842 0.70251 1.26342 -2.83481 -0.81589 -0.91858 1.26637 -2.99790 -2.99150 -0.80654 1.21237 -0.44115 -2.58520 1.63742 -2.66114 1.47798 -0.58258 1.52918 -0.61487 -2.67544 2.97349 0.87375 -1.18817 -1.20058 2.98286 0.92094 0.90893 -1.19082 3.03044 -0.02288 2.10100 -2.09789 2.05478 -2.10453 -0.02023 -2.14308 -0.01920 2.06509 -3.06599 -0.95783 1.15193 1.03548 -3.13954 -1.02979 -0.98699 1.12118 -3.05225 0.97087 -1.12653 3.07425 -3.07374 1.11203 -0.97037 -1.04949 3.13629 1.05388 -1.31797 1.78690 0.79178 -2.38653 2.83599 -0.34231 3.10638 -0.03284 0.00029 -3.13893 -3.10483 0.03592 0.00049 3.14124 -0.00158 3.13749 3.13763 -0.00649 0.00005 -3.14043 -3.14071 0.00200 -3.14158 0.00213 0.00251 -3.13696 -3.14085 -0.00137 -0.00036 3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001460 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.198015e-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 1.7619 1.4366 0.9631 1.3598 1.4551 1.3511 1.3239 1.3211 1.3607 1.5445 1.5452 1.5434 1.5465 1.5457 1.0973 1.5447 1.5366 1.0931 1.5528 1.0902 1.0914 1.0911 1.0932 1.5364 1.5384 1.0988 1.0904 1.0911 1.5121 1.0949 1.0961 1.0942 1.0885 1.0938 1.0945 1.0943 1.0936 1.4001 1.3961 1.0793 1.3915 1.0853 1.3945 1.0849 1.3924 1.0826 1.3898 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.1391 121.483 109.2432 129.2286 102.6153 102.676 108.4347 111.518 106.1855 101.554 114.4614 114.6569 103.3948 118.6067 104.0279 116.991 106.7827 105.8335 103.6929 115.6588 106.3632 114.9149 108.7577 107.0229 105.6751 110.31 111.2115 109.9623 112.4056 107.3065 105.8808 111.0562 109.9474 112.8646 110.2558 106.8651 115.5458 109.7436 107.0425 110.1027 107.0745 106.9102 114.9632 108.2207 107.1321 108.7971 109.8737 107.6046 111.7995 109.5032 110.0064 108.5222 109.2384 107.6692 109.7433 111.8389 111.1245 108.7567 107.1504 108.0804 111.749 110.8147 110.887 107.7403 107.9691 107.5093 119.7088 121.7802 118.4785 110.5421 122.8176 126.6403 121.0994 119.1587 119.7418 121.2186 119.735 119.0464 119.1261 120.8553 120.0184 119.0257 120.8566 120.1177 114.9233 121.738 123.3376 119.4557 119.4926 121.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -162.8575 -51.8577 73.6903 -177.8607 -0.0918 85.1834 -152.9849 -37.2208 -92.097 29.7347 145.4988 0.107 -179.9776 177.6506 -2.4339 0.0506 -179.5736 -0.0704 -179.9818 0.0108 179.6282 74.7156 -56.6824 -173.8498 -42.8506 -174.2487 68.584 -166.9618 61.6401 -55.5272 -73.2249 53.507 172.1624 42.0871 168.819 -72.5256 166.0661 -67.202 51.4534 179.936 58.4171 -59.1478 60.3465 -61.1725 -178.7374 -56.4575 -177.9765 64.4587 27.376 -91.4371 149.6226 159.7244 40.9112 -78.0291 -82.0189 159.168 40.2277 72.3871 -162.4234 -46.7491 -52.6354 72.5541 -171.7716 -171.4034 -46.2139 69.4604 -25.2992 -148.1467 93.7903 -152.498 84.6545 -33.4086 87.5914 -35.256 -153.3191 170.3704 50.0641 -68.0762 -68.7857 170.9079 52.7676 52.0798 -68.2265 173.6331 -1.2836 120.4091 -120.1694 117.7603 -120.5471 -1.1255 -122.7614 -1.0687 118.3529 -175.6571 -54.8679 66.0139 59.3387 -179.8722 -58.9903 -56.5385 64.2507 -174.8675 55.6291 -64.5444 176.143 -176.1094 63.7171 -55.5955 -60.129 179.6975 60.3849 -75.5439 102.3486 45.3343 -136.7733 162.4607 -19.6469 177.9786 -1.8828 0.0168 -179.8446 -177.8897 2.0632 0.0277 179.9807 -0.0904 179.7646 179.7702 -0.3748 0.0026 -179.9331 -179.9506 0.1136 -179.9994 0.1219 0.1443 -179.7343 -179.9572 -0.0786 -0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.4754588162 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 -0.0583880896 0.000000 8.941088 0.000000 8.601600 3.718344 0.000000 7.624703 4.522928 1.359763 0.000000 9.193437 5.781729 2.196286 2.263340 0.000000 8.275919 1.436570 2.528770 3.311015 4.473155 0.000000 8.891950 2.419208 3.115247 4.051430 4.497081 1.544523 0.000000 6.754837 2.465739 3.084921 3.254166 4.767400 1.545221 2.393595 0.000000 8.302146 2.931826 4.380457 5.035758 5.672990 2.425712 1.546547 2.471837 0.000000 6.863646 2.970432 4.360016 4.636225 5.801772 2.429756 2.469981 1.544666 1.552834 0.000000 10.437590 3.027960 3.831548 5.030896 5.015249 2.657216 1.545686 3.866613 2.636436 3.887373 0.000000 8.825047 2.383643 1.455057 2.456157 3.614850 1.543363 2.596470 2.599905 3.849182 3.851306 3.248345 0.000000 6.065736 2.999470 3.824554 3.635276 5.617032 2.608688 3.830260 1.536630 3.835842 2.597512 5.197345 3.244730 0.000000 11.192063 3.031892 5.045075 6.241106 6.467334 3.363299 2.607245 4.596358 3.157657 4.397750 1.536372 4.118230 5.725491 0.000000 11.042770 4.503742 4.676188 5.802034 5.248739 3.942895 2.522406 4.884321 3.233765 4.666304 1.538439 4.482903 6.349819 2.520318 0.000000 4.554351 4.454260 4.769615 4.209232 6.183143 3.927455 4.906530 2.524576 4.643774 3.172806 6.389647 4.534501 1.512116 7.011579 7.360718 0.000000 9.459988 4.665275 1.351127 2.210319 1.321141 3.453569 3.483103 4.102466 4.838683 5.134843 3.848252 2.535617 5.061127 5.240897 4.293670 5.913178 0.000000 4.022625 5.386366 4.681608 3.775698 5.675009 4.572426 5.462669 3.218346 5.388453 4.040753 6.955064 4.860090 2.518948 7.808484 7.787535 1.400071 5.703978 0.000000 4.023126 5.190414 6.086385 5.589440 7.493507 4.898783 5.741814 3.479881 5.134932 3.583313 7.215505 5.734484 2.541496 7.658295 8.147556 1.396095 7.203155 2.402776 0.000000 2.730506 6.707930 5.927259 4.915064 6.624085 5.892627 6.651851 4.467483 6.413343 5.027162 8.172360 6.222025 3.807789 9.046953 8.885209 2.430888 6.836742 1.391538 2.784761 0.000000 2.728880 6.553178 7.100130 6.426948 8.248889 6.153900 6.886940 4.663389 6.202073 4.666493 8.399115 6.934528 3.825793 8.918995 9.206765 2.431394 8.141149 2.786706 1.394462 2.422143 0.000000 8.056877 5.638757 2.094770 1.323919 1.360741 4.329255 4.713613 4.274795 5.718005 5.476982 5.560362 3.495042 4.823496 6.930490 6.025386 5.200542 2.094279 4.531234 6.543165 5.443977 7.219381 0.000000 1.761860 7.195162 7.017660 6.130498 7.854604 6.560539 7.271109 5.051785 6.758564 5.277792 8.812958 7.126580 4.303972 9.534008 9.529042 2.792492 7.967387 2.400275 2.399342 1.392399 1.389826 6.734033 0.000000 8.650525 3.317359 2.680520 3.509296 3.618416 2.100288 1.097290 2.596660 2.139125 2.848604 2.125726 2.722917 4.086619 3.495393 2.586080 4.960175 2.784693 5.238853 5.909288 6.354634 6.924014 3.921456 7.104751 0.000000 6.462970 3.365777 2.654320 2.559270 3.957748 2.129419 2.667089 1.093145 2.925695 2.160304 4.150487 2.732995 2.130659 5.165868 4.937913 2.666010 3.536339 2.856913 3.784862 4.042831 4.751497 3.391657 4.841452 2.393475 0.000000 8.974730 2.908109 5.163813 5.918425 6.599779 2.931017 2.179622 3.191738 1.090187 2.180757 2.777091 4.393873 4.348814 2.723019 3.454589 5.251465 5.653528 6.172016 5.576993 7.205390 6.700600 6.681720 7.424841 3.030237 3.858357 0.000000 8.445995 4.001325 4.910493 5.506269 5.823023 3.349202 2.191914 3.250751 1.091436 2.212356 3.055514 4.639655 4.659444 3.712748 3.113642 5.243686 5.137138 5.832155 5.669688 6.710571 6.570239 5.975469 7.031982 2.367815 3.418988 1.757177 0.000000 6.140684 4.041215 4.866882 4.919296 5.998566 3.344992 3.236930 2.188044 2.217752 1.091094 4.675879 4.629901 3.064595 5.311589 5.204621 3.121624 5.546904 3.789262 3.363555 4.530790 4.179874 5.599385 4.686720 3.315330 2.371237 2.936934 2.392871 0.000000 6.937834 2.986458 5.152948 5.426045 6.774188 2.954281 3.212874 2.175604 2.186733 1.093199 4.461895 4.414835 2.680716 4.626910 5.364432 3.252510 6.040952 4.393554 3.325121 5.331090 4.486403 6.386078 5.355426 3.807205 3.029388 2.303591 2.926234 1.754328 0.000000 10.813554 3.203907 3.348765 4.667178 4.519799 2.790663 2.142887 4.183792 3.531476 4.567029 1.098776 2.817622 5.392021 2.135197 2.134827 6.660331 3.259504 7.116855 7.631847 8.391164 8.837960 5.159984 9.161621 2.477127 4.373753 3.758849 4.010136 5.377551 5.167252 0.000000 9.908503 2.597098 2.073249 3.292123 3.951393 2.157652 2.839907 3.519007 4.251442 4.571587 2.929534 1.090404 4.219855 3.670571 4.198483 5.576765 2.703813 5.949578 6.726658 7.312335 7.965025 4.138910 8.204266 3.086685 3.721060 4.632049 5.024638 5.429152 5.082235 2.213710 0.000000 8.609189 2.619571 2.059827 2.586373 4.204554 2.171919 3.526432 2.886243 4.587944 4.290849 4.232444 1.091052 2.974188 4.900337 5.540983 4.275646 3.301958 4.618852 5.490394 5.997849 6.700183 3.801013 6.899267 3.719071 3.118464 5.063692 5.461630 5.063678 4.681153 3.797719 1.760400 0.000000 6.503391 3.197003 3.401942 3.108466 5.260623 2.787673 4.202345 2.164151 4.560641 3.521446 5.438556 2.865711 1.094931 6.029749 6.662311 2.130089 4.728433 2.702510 3.319198 4.054289 4.495167 4.385437 4.771755 4.380417 2.509114 5.094450 5.409426 4.029877 3.691515 5.411143 3.843655 2.291779 0.000000 6.529005 2.780643 4.611436 4.602999 6.547711 2.930830 4.156764 2.171446 3.991135 2.800542 5.392416 3.741398 1.096108 5.623384 6.647202 2.140139 5.856291 3.397048 2.640193 4.559833 4.026313 5.833903 4.794627 4.657299 3.045248 4.232963 4.918362 3.422990 2.452875 5.656060 4.559180 3.402201 1.768863 0.000000 8.577977 0.963072 3.996533 4.586254 6.151142 1.974449 3.247088 2.580103 3.626467 3.275104 3.974879 2.651552 2.572004 3.951593 5.447637 4.049313 5.116822 5.056386 4.752261 6.376602 6.139285 5.815213 6.821939 4.037456 3.533971 3.622828 4.708546 4.289715 3.108984 4.066170 3.018969 2.482317 2.661437 2.159898 0.000000 12.258214 3.956100 5.673025 6.950161 6.938033 4.300751 3.533848 5.619707 4.188009 5.478159 2.166482 4.811233 6.738977 1.094250 2.749277 8.056641 5.694333 8.812752 8.738212 10.067964 10.004657 7.550927 10.598045 4.284240 6.128489 3.753751 4.622775 6.369345 5.718609 2.436769 4.161744 5.596218 6.960126 6.640659 4.839504 0.000000 10.979047 2.333491 4.970398 6.119599 6.675704 3.082183 2.853914 4.365606 3.406790 4.334978 2.188482 3.802902 5.255815 1.088489 3.482617 6.635241 5.408739 7.529265 7.265810 8.814491 8.591331 6.977456 9.274475 3.860335 5.090887 2.910991 4.201476 5.358699 4.387820 2.515405 3.360674 4.386286 5.493408 5.013159 3.151267 1.774309 0.000000 11.106175 3.480634 5.766331 6.865529 7.138744 3.841463 2.928134 4.803898 2.919643 4.243948 2.183576 4.874013 5.954937 1.093767 2.767253 7.120822 5.986850 7.998189 7.593339 9.154445 8.802282 7.550851 9.503605 3.833196 5.422158 2.214181 3.332775 5.075010 4.362389 3.058699 4.592618 5.641207 6.435325 5.776013 4.364492 1.760558 1.766384 0.000000 10.764747 4.970658 4.298061 5.326211 4.453645 4.117094 2.749902 4.909663 3.580695 4.845321 2.193759 4.454069 6.403851 3.486080 1.094500 7.296215 3.680495 7.527334 8.176987 8.566381 9.148678 5.334718 9.312369 2.350733 4.719340 4.080574 3.321792 5.232546 5.701862 2.489572 4.277851 5.544171 6.654647 6.870958 5.860147 3.743043 4.345005 3.795519 0.000000 10.879873 4.820327 5.393073 6.404255 5.980053 4.328535 2.807747 5.030302 2.954308 4.471820 2.181941 5.156758 6.517263 2.801742 1.094336 7.410814 5.115836 7.909827 8.037112 8.919818 9.035474 6.652589 9.428549 2.948842 5.136448 3.059238 2.572454 4.896376 5.107784 3.057908 5.012764 6.182215 6.993809 6.752386 5.755405 3.149380 3.799806 2.602671 1.767885 0.000000 12.129018 5.184122 5.394564 6.602727 5.871681 4.788681 3.483032 5.871314 4.233213 5.691481 2.182301 5.166548 7.292777 2.737435 1.093605 8.375207 4.891089 8.813782 9.174063 9.939552 10.264851 6.777541 10.602408 3.601720 5.957252 4.290292 4.136065 6.273482 6.320304 2.478055 4.679195 6.204098 7.539909 7.537451 6.137040 2.512289 3.752906 3.059134 1.769868 1.764557 0.000000 10.366051 4.727027 2.137974 3.237896 2.147571 3.672392 3.400191 4.605657 4.855794 5.455133 3.318541 2.865039 5.699333 4.692310 3.620345 6.680855 1.079254 6.613954 7.913190 7.777336 8.919011 3.152243 8.844932 2.816150 4.198530 5.549080 5.113090 5.958019 6.333420 2.594061 2.641571 3.766510 5.434910 6.373891 5.321822 4.977096 4.984152 5.498561 3.043662 4.566354 4.042431 0.000000 4.878115 5.269137 3.873702 2.813254 4.736365 4.298683 5.211465 3.178875 5.434083 4.287375 6.625631 4.274890 2.703329 7.608843 7.443547 2.149107 4.855368 1.085271 3.385536 2.147692 3.871973 3.524593 3.385202 4.861448 2.594804 6.293351 5.883151 4.162107 4.812321 6.642249 5.352979 4.043292 2.544570 3.729785 5.002747 8.548764 7.360945 7.928599 7.091381 7.699819 8.429089 5.828750 0.000000 4.871431 4.919158 6.488417 6.188377 8.077974 4.910092 5.732958 3.648596 4.988164 3.498832 7.116556 5.909615 2.752373 7.343891 8.112271 2.151447 7.629870 3.389726 1.084945 3.869673 2.142598 7.228171 3.379173 6.089675 4.218920 5.221228 5.602279 3.457223 2.920283 7.605257 6.809877 5.672753 3.628761 2.414901 4.452686 8.423420 6.885402 7.195755 8.285153 7.941599 9.099625 8.233393 4.286137 0.000000 2.863282 7.503171 6.220182 5.068131 6.589727 6.570848 7.275307 5.221655 7.151759 5.861343 8.765727 6.728851 4.675365 9.756711 9.389998 3.414399 7.004537 2.157265 3.867365 1.082637 3.399415 5.367247 2.149228 6.841449 4.624742 8.018018 7.370312 5.324307 6.277671 8.915111 7.809216 6.521260 4.773460 5.513101 7.208128 10.744032 9.575716 9.913946 8.958728 9.471672 10.432825 7.999910 2.485226 4.952253 0.000000 2.863366 7.254618 8.106362 7.484976 9.283263 6.979681 7.650188 5.514386 6.811100 5.304502 9.134619 7.863992 4.699617 9.543022 9.920523 3.413893 9.144337 3.869227 2.159840 3.400416 1.082543 8.281936 2.147885 7.755849 5.692077 7.198546 7.140174 4.786679 4.969974 9.646684 8.865666 7.634782 5.426290 4.718777 6.831457 10.635965 9.206905 9.329290 9.923184 9.660940 10.973524 9.884584 4.954496 2.476525 4.288528 0.000000 7.702898 6.555213 3.135216 2.102631 2.151943 5.245871 5.652270 4.961639 6.518539 6.128763 6.580280 4.481536 5.341517 7.959359 6.978154 5.442374 3.135865 4.521857 6.743982 5.201082 7.232173 1.079327 6.551584 4.823374 4.001807 7.522290 6.708490 6.098706 7.028887 6.224310 5.180564 4.660829 4.899636 6.402340 6.655588 8.604920 8.004081 8.534368 6.231619 7.544330 7.752649 4.164709 3.498290 7.546653 4.916175 8.298355 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954734 0.1240303 0.1061559 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= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.58D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37284818641 -1400.37284819 1 1.395148369818e+03 -7.491489010644e+03 2.589550721913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.17% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.46D+02 5.77D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 5.39D+01 1.65D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 4.53D-01 5.47D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.91D-03 3.52D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 5.03D-06 1.93D-04. 120 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 9.53D-09 9.08D-06. 33 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.32D-11 2.62D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.49D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.410 -7.381 234.122 10.679 -13.528 185.955 396.008 -6.450 367.176 25.530 -32.847 302.076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146298S Thu Sep 2 09:47:39 2021 8.97871577e-01 -7.33239780e-01 7.00110275e-01 3.04410102e+02 -7.38111268e+00 2.34121719e+02 1.06793115e+01 -1.35279816e+01 1.85954927e+02 -2.8336 -0.0004 0.0003 0.0017 1.4187 4.2747 21.8647 25.8024 38.3040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF250/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF250 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 2106.4754588162 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 -0.0583880896 0.000000 8.941088 0.000000 8.601600 3.718344 0.000000 7.624703 4.522928 1.359763 0.000000 9.193437 5.781729 2.196286 2.263340 0.000000 8.275919 1.436570 2.528770 3.311015 4.473155 0.000000 8.891950 2.419208 3.115247 4.051430 4.497081 1.544523 0.000000 6.754837 2.465739 3.084921 3.254166 4.767400 1.545221 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4.838683 5.134843 3.848252 2.535617 5.061127 5.240897 4.293670 5.913178 0.000000 4.022625 5.386366 4.681608 3.775698 5.675009 4.572426 5.462669 3.218346 5.388453 4.040753 6.955064 4.860090 2.518948 7.808484 7.787535 1.400071 5.703978 0.000000 4.023126 5.190414 6.086385 5.589440 7.493507 4.898783 5.741814 3.479881 5.134932 3.583313 7.215505 5.734484 2.541496 7.658295 8.147556 1.396095 7.203155 2.402776 0.000000 2.730506 6.707930 5.927259 4.915064 6.624085 5.892627 6.651851 4.467483 6.413343 5.027162 8.172360 6.222025 3.807789 9.046953 8.885209 2.430888 6.836742 1.391538 2.784761 0.000000 2.728880 6.553178 7.100130 6.426948 8.248889 6.153900 6.886940 4.663389 6.202073 4.666493 8.399115 6.934528 3.825793 8.918995 9.206765 2.431394 8.141149 2.786706 1.394462 2.422143 0.000000 8.056877 5.638757 2.094770 1.323919 1.360741 4.329255 4.713613 4.274795 5.718005 5.476982 5.560362 3.495042 4.823496 6.930490 6.025386 5.200542 2.094279 4.531234 6.543165 5.443977 7.219381 0.000000 1.761860 7.195162 7.017660 6.130498 7.854604 6.560539 7.271109 5.051785 6.758564 5.277792 8.812958 7.126580 4.303972 9.534008 9.529042 2.792492 7.967387 2.400275 2.399342 1.392399 1.389826 6.734033 0.000000 8.650525 3.317359 2.680520 3.509296 3.618416 2.100288 1.097290 2.596660 2.139125 2.848604 2.125726 2.722917 4.086619 3.495393 2.586080 4.960175 2.784693 5.238853 5.909288 6.354634 6.924014 3.921456 7.104751 0.000000 6.462970 3.365777 2.654320 2.559270 3.957748 2.129419 2.667089 1.093145 2.925695 2.160304 4.150487 2.732995 2.130659 5.165868 4.937913 2.666010 3.536339 2.856913 3.784862 4.042831 4.751497 3.391657 4.841452 2.393475 0.000000 8.974730 2.908109 5.163813 5.918425 6.599779 2.931017 2.179622 3.191738 1.090187 2.180757 2.777091 4.393873 4.348814 2.723019 3.454589 5.251465 5.653528 6.172016 5.576993 7.205390 6.700600 6.681720 7.424841 3.030237 3.858357 0.000000 8.445995 4.001325 4.910493 5.506269 5.823023 3.349202 2.191914 3.250751 1.091436 2.212356 3.055514 4.639655 4.659444 3.712748 3.113642 5.243686 5.137138 5.832155 5.669688 6.710571 6.570239 5.975469 7.031982 2.367815 3.418988 1.757177 0.000000 6.140684 4.041215 4.866882 4.919296 5.998566 3.344992 3.236930 2.188044 2.217752 1.091094 4.675879 4.629901 3.064595 5.311589 5.204621 3.121624 5.546904 3.789262 3.363555 4.530790 4.179874 5.599385 4.686720 3.315330 2.371237 2.936934 2.392871 0.000000 6.937834 2.986458 5.152948 5.426045 6.774188 2.954281 3.212874 2.175604 2.186733 1.093199 4.461895 4.414835 2.680716 4.626910 5.364432 3.252510 6.040952 4.393554 3.325121 5.331090 4.486403 6.386078 5.355426 3.807205 3.029388 2.303591 2.926234 1.754328 0.000000 10.813554 3.203907 3.348765 4.667178 4.519799 2.790663 2.142887 4.183792 3.531476 4.567029 1.098776 2.817622 5.392021 2.135197 2.134827 6.660331 3.259504 7.116855 7.631847 8.391164 8.837960 5.159984 9.161621 2.477127 4.373753 3.758849 4.010136 5.377551 5.167252 0.000000 9.908503 2.597098 2.073249 3.292123 3.951393 2.157652 2.839907 3.519007 4.251442 4.571587 2.929534 1.090404 4.219855 3.670571 4.198483 5.576765 2.703813 5.949578 6.726658 7.312335 7.965025 4.138910 8.204266 3.086685 3.721060 4.632049 5.024638 5.429152 5.082235 2.213710 0.000000 8.609189 2.619571 2.059827 2.586373 4.204554 2.171919 3.526432 2.886243 4.587944 4.290849 4.232444 1.091052 2.974188 4.900337 5.540983 4.275646 3.301958 4.618852 5.490394 5.997849 6.700183 3.801013 6.899267 3.719071 3.118464 5.063692 5.461630 5.063678 4.681153 3.797719 1.760400 0.000000 6.503391 3.197003 3.401942 3.108466 5.260623 2.787673 4.202345 2.164151 4.560641 3.521446 5.438556 2.865711 1.094931 6.029749 6.662311 2.130089 4.728433 2.702510 3.319198 4.054289 4.495167 4.385437 4.771755 4.380417 2.509114 5.094450 5.409426 4.029877 3.691515 5.411143 3.843655 2.291779 0.000000 6.529005 2.780643 4.611436 4.602999 6.547711 2.930830 4.156764 2.171446 3.991135 2.800542 5.392416 3.741398 1.096108 5.623384 6.647202 2.140139 5.856291 3.397048 2.640193 4.559833 4.026313 5.833903 4.794627 4.657299 3.045248 4.232963 4.918362 3.422990 2.452875 5.656060 4.559180 3.402201 1.768863 0.000000 8.577977 0.963072 3.996533 4.586254 6.151142 1.974449 3.247088 2.580103 3.626467 3.275104 3.974879 2.651552 2.572004 3.951593 5.447637 4.049313 5.116822 5.056386 4.752261 6.376602 6.139285 5.815213 6.821939 4.037456 3.533971 3.622828 4.708546 4.289715 3.108984 4.066170 3.018969 2.482317 2.661437 2.159898 0.000000 12.258214 3.956100 5.673025 6.950161 6.938033 4.300751 3.533848 5.619707 4.188009 5.478159 2.166482 4.811233 6.738977 1.094250 2.749277 8.056641 5.694333 8.812752 8.738212 10.067964 10.004657 7.550927 10.598045 4.284240 6.128489 3.753751 4.622775 6.369345 5.718609 2.436769 4.161744 5.596218 6.960126 6.640659 4.839504 0.000000 10.979047 2.333491 4.970398 6.119599 6.675704 3.082183 2.853914 4.365606 3.406790 4.334978 2.188482 3.802902 5.255815 1.088489 3.482617 6.635241 5.408739 7.529265 7.265810 8.814491 8.591331 6.977456 9.274475 3.860335 5.090887 2.910991 4.201476 5.358699 4.387820 2.515405 3.360674 4.386286 5.493408 5.013159 3.151267 1.774309 0.000000 11.106175 3.480634 5.766331 6.865529 7.138744 3.841463 2.928134 4.803898 2.919643 4.243948 2.183576 4.874013 5.954937 1.093767 2.767253 7.120822 5.986850 7.998189 7.593339 9.154445 8.802282 7.550851 9.503605 3.833196 5.422158 2.214181 3.332775 5.075010 4.362389 3.058699 4.592618 5.641207 6.435325 5.776013 4.364492 1.760558 1.766384 0.000000 10.764747 4.970658 4.298061 5.326211 4.453645 4.117094 2.749902 4.909663 3.580695 4.845321 2.193759 4.454069 6.403851 3.486080 1.094500 7.296215 3.680495 7.527334 8.176987 8.566381 9.148678 5.334718 9.312369 2.350733 4.719340 4.080574 3.321792 5.232546 5.701862 2.489572 4.277851 5.544171 6.654647 6.870958 5.860147 3.743043 4.345005 3.795519 0.000000 10.879873 4.820327 5.393073 6.404255 5.980053 4.328535 2.807747 5.030302 2.954308 4.471820 2.181941 5.156758 6.517263 2.801742 1.094336 7.410814 5.115836 7.909827 8.037112 8.919818 9.035474 6.652589 9.428549 2.948842 5.136448 3.059238 2.572454 4.896376 5.107784 3.057908 5.012764 6.182215 6.993809 6.752386 5.755405 3.149380 3.799806 2.602671 1.767885 0.000000 12.129018 5.184122 5.394564 6.602727 5.871681 4.788681 3.483032 5.871314 4.233213 5.691481 2.182301 5.166548 7.292777 2.737435 1.093605 8.375207 4.891089 8.813782 9.174063 9.939552 10.264851 6.777541 10.602408 3.601720 5.957252 4.290292 4.136065 6.273482 6.320304 2.478055 4.679195 6.204098 7.539909 7.537451 6.137040 2.512289 3.752906 3.059134 1.769868 1.764557 0.000000 10.366051 4.727027 2.137974 3.237896 2.147571 3.672392 3.400191 4.605657 4.855794 5.455133 3.318541 2.865039 5.699333 4.692310 3.620345 6.680855 1.079254 6.613954 7.913190 7.777336 8.919011 3.152243 8.844932 2.816150 4.198530 5.549080 5.113090 5.958019 6.333420 2.594061 2.641571 3.766510 5.434910 6.373891 5.321822 4.977096 4.984152 5.498561 3.043662 4.566354 4.042431 0.000000 4.878115 5.269137 3.873702 2.813254 4.736365 4.298683 5.211465 3.178875 5.434083 4.287375 6.625631 4.274890 2.703329 7.608843 7.443547 2.149107 4.855368 1.085271 3.385536 2.147692 3.871973 3.524593 3.385202 4.861448 2.594804 6.293351 5.883151 4.162107 4.812321 6.642249 5.352979 4.043292 2.544570 3.729785 5.002747 8.548764 7.360945 7.928599 7.091381 7.699819 8.429089 5.828750 0.000000 4.871431 4.919158 6.488417 6.188377 8.077974 4.910092 5.732958 3.648596 4.988164 3.498832 7.116556 5.909615 2.752373 7.343891 8.112271 2.151447 7.629870 3.389726 1.084945 3.869673 2.142598 7.228171 3.379173 6.089675 4.218920 5.221228 5.602279 3.457223 2.920283 7.605257 6.809877 5.672753 3.628761 2.414901 4.452686 8.423420 6.885402 7.195755 8.285153 7.941599 9.099625 8.233393 4.286137 0.000000 2.863282 7.503171 6.220182 5.068131 6.589727 6.570848 7.275307 5.221655 7.151759 5.861343 8.765727 6.728851 4.675365 9.756711 9.389998 3.414399 7.004537 2.157265 3.867365 1.082637 3.399415 5.367247 2.149228 6.841449 4.624742 8.018018 7.370312 5.324307 6.277671 8.915111 7.809216 6.521260 4.773460 5.513101 7.208128 10.744032 9.575716 9.913946 8.958728 9.471672 10.432825 7.999910 2.485226 4.952253 0.000000 2.863366 7.254618 8.106362 7.484976 9.283263 6.979681 7.650188 5.514386 6.811100 5.304502 9.134619 7.863992 4.699617 9.543022 9.920523 3.413893 9.144337 3.869227 2.159840 3.400416 1.082543 8.281936 2.147885 7.755849 5.692077 7.198546 7.140174 4.786679 4.969974 9.646684 8.865666 7.634782 5.426290 4.718777 6.831457 10.635965 9.206905 9.329290 9.923184 9.660940 10.973524 9.884584 4.954496 2.476525 4.288528 0.000000 7.702898 6.555213 3.135216 2.102631 2.151943 5.245871 5.652270 4.961639 6.518539 6.128763 6.580280 4.481536 5.341517 7.959359 6.978154 5.442374 3.135865 4.521857 6.743982 5.201082 7.232173 1.079327 6.551584 4.823374 4.001807 7.522290 6.708490 6.098706 7.028887 6.224310 5.180564 4.660829 4.899636 6.402340 6.655588 8.604920 8.004081 8.534368 6.231619 7.544330 7.752649 4.164709 3.498290 7.546653 4.916175 8.298355 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954734 0.1240303 0.1061559 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= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.58D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37284818638 -1400.37284818637 0.000000000007 -1400.37284819 2 1.395148370047e+03 -7.491489011355e+03 2.589550722395e+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. PT1612.800S Thu Sep 2 09:48:51 2021 GINC-DEPAZ02 PAULAPLA 02-Sep-2021 0 Wavefunction ipconazole_RSR CONF250 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3728482 RMSD=2.282e-09 Dipole=-1.0817959,0.3306719,0.7445411 Quadrupole=-3.3393844,-1.5517859,4.8911703,-2.0797271,0.7615256,-1.2599479 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5430627639 2.5785185738 -1.4191796376 0 -2.5764424468 0.6398847213 1.7836918421 0 -0.9570231545 -2.5757478664 0.8545698634 0 0.3991913675 -2.6096596415 0.762446163 0 -0.5181737317 -4.2688772557 -0.473735951 0 -1.9003906006 -0.2295402482 0.8613109205 0 -2.7792531707 -0.3822650208 -0.3995726519 0 -0.6347531409 0.4375253581 0.2774513861 0 -2.5963898924 0.9688456188 -1.1295518233 0 -1.1958169916 1.4885127882 -0.705719454 0 -4.226155164 -0.9004176438 -0.2348363389 0 -1.6409878344 -1.5466230516 1.622870692 0 0.3650374121 0.9842301519 1.3083567555 0 -5.2163198652 0.0893347312 0.3979383292 0 -4.7610675865 -1.3885642382 -1.5921779671 0 1.6660262131 1.403141111 0.6614906014 0 -1.4791524629 -3.5735219968 0.1079970044 0 2.5834847576 0.4276436399 0.2529897696 0 1.9670419086 2.7442261086 0.4166184832 0 3.7704864928 0.7786587185 -0.3827712672 0 3.1511374278 3.1146127495 -0.2199789053 0 0.6086792231 -3.6399228232 -0.0421860467 0 4.0427516793 2.1243097463 -0.6148722751 0 -2.2565633695 -1.1390158764 -0.9980455249 0 -0.1146654642 -0.3358659723 -0.293810897 0 -3.3657370691 1.6750934979 -0.816780706 0 -2.6859532073 0.8488752634 -2.2106702776 0 -0.522756585 1.6319017484 -1.5524273984 0 -1.2866685988 2.4562259208 -0.2053586555 0 -4.1808423946 -1.7777790396 0.4250815034 0 -2.5956374771 -1.9511153723 1.9605262106 0 -1.0343258916 -1.3498990462 2.5081135879 0 0.5802282154 0.2119388116 2.0540997522 0 -0.0697075151 1.8422699964 1.833920037 0 -1.9454649211 0.9580888326 2.4380021925 0 -6.1858340247 -0.3977018315 0.5401350034 0 -4.8638091263 0.455056079 1.3606390124 0 -5.381393353 0.9524420618 -0.2533080549 0 -4.1090885444 -2.1475259571 -2.0358342172 0 -4.8372913486 -0.5586179344 -2.3013673676 0 -5.759227273 -1.8222797336 -1.4847551297 0 -2.5410212723 -3.7474785259 0.0245523179 0 2.359439918 -0.618439031 0.4355468228 0 1.270401461 3.5169667734 0.7243043255 0 4.4788998877 0.0212750488 -0.693613835 0 3.379143545 4.1564004336 -0.4059643482 0 1.6044307339 -3.9495128998 -0.3207190672 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF250/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF250 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 2106.4754588162 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 -0.0583880896 0.000000 8.941088 0.000000 8.601600 3.718344 0.000000 7.624703 4.522928 1.359763 0.000000 9.193437 5.781729 2.196286 2.263340 0.000000 8.275919 1.436570 2.528770 3.311015 4.473155 0.000000 8.891950 2.419208 3.115247 4.051430 4.497081 1.544523 0.000000 6.754837 2.465739 3.084921 3.254166 4.767400 1.545221 2.393595 0.000000 8.302146 2.931826 4.380457 5.035758 5.672990 2.425712 1.546547 2.471837 0.000000 6.863646 2.970432 4.360016 4.636225 5.801772 2.429756 2.469981 1.544666 1.552834 0.000000 10.437590 3.027960 3.831548 5.030896 5.015249 2.657216 1.545686 3.866613 2.636436 3.887373 0.000000 8.825047 2.383643 1.455057 2.456157 3.614850 1.543363 2.596470 2.599905 3.849182 3.851306 3.248345 0.000000 6.065736 2.999470 3.824554 3.635276 5.617032 2.608688 3.830260 1.536630 3.835842 2.597512 5.197345 3.244730 0.000000 11.192063 3.031892 5.045075 6.241106 6.467334 3.363299 2.607245 4.596358 3.157657 4.397750 1.536372 4.118230 5.725491 0.000000 11.042770 4.503742 4.676188 5.802034 5.248739 3.942895 2.522406 4.884321 3.233765 4.666304 1.538439 4.482903 6.349819 2.520318 0.000000 4.554351 4.454260 4.769615 4.209232 6.183143 3.927455 4.906530 2.524576 4.643774 3.172806 6.389647 4.534501 1.512116 7.011579 7.360718 0.000000 9.459988 4.665275 1.351127 2.210319 1.321141 3.453569 3.483103 4.102466 4.838683 5.134843 3.848252 2.535617 5.061127 5.240897 4.293670 5.913178 0.000000 4.022625 5.386366 4.681608 3.775698 5.675009 4.572426 5.462669 3.218346 5.388453 4.040753 6.955064 4.860090 2.518948 7.808484 7.787535 1.400071 5.703978 0.000000 4.023126 5.190414 6.086385 5.589440 7.493507 4.898783 5.741814 3.479881 5.134932 3.583313 7.215505 5.734484 2.541496 7.658295 8.147556 1.396095 7.203155 2.402776 0.000000 2.730506 6.707930 5.927259 4.915064 6.624085 5.892627 6.651851 4.467483 6.413343 5.027162 8.172360 6.222025 3.807789 9.046953 8.885209 2.430888 6.836742 1.391538 2.784761 0.000000 2.728880 6.553178 7.100130 6.426948 8.248889 6.153900 6.886940 4.663389 6.202073 4.666493 8.399115 6.934528 3.825793 8.918995 9.206765 2.431394 8.141149 2.786706 1.394462 2.422143 0.000000 8.056877 5.638757 2.094770 1.323919 1.360741 4.329255 4.713613 4.274795 5.718005 5.476982 5.560362 3.495042 4.823496 6.930490 6.025386 5.200542 2.094279 4.531234 6.543165 5.443977 7.219381 0.000000 1.761860 7.195162 7.017660 6.130498 7.854604 6.560539 7.271109 5.051785 6.758564 5.277792 8.812958 7.126580 4.303972 9.534008 9.529042 2.792492 7.967387 2.400275 2.399342 1.392399 1.389826 6.734033 0.000000 8.650525 3.317359 2.680520 3.509296 3.618416 2.100288 1.097290 2.596660 2.139125 2.848604 2.125726 2.722917 4.086619 3.495393 2.586080 4.960175 2.784693 5.238853 5.909288 6.354634 6.924014 3.921456 7.104751 0.000000 6.462970 3.365777 2.654320 2.559270 3.957748 2.129419 2.667089 1.093145 2.925695 2.160304 4.150487 2.732995 2.130659 5.165868 4.937913 2.666010 3.536339 2.856913 3.784862 4.042831 4.751497 3.391657 4.841452 2.393475 0.000000 8.974730 2.908109 5.163813 5.918425 6.599779 2.931017 2.179622 3.191738 1.090187 2.180757 2.777091 4.393873 4.348814 2.723019 3.454589 5.251465 5.653528 6.172016 5.576993 7.205390 6.700600 6.681720 7.424841 3.030237 3.858357 0.000000 8.445995 4.001325 4.910493 5.506269 5.823023 3.349202 2.191914 3.250751 1.091436 2.212356 3.055514 4.639655 4.659444 3.712748 3.113642 5.243686 5.137138 5.832155 5.669688 6.710571 6.570239 5.975469 7.031982 2.367815 3.418988 1.757177 0.000000 6.140684 4.041215 4.866882 4.919296 5.998566 3.344992 3.236930 2.188044 2.217752 1.091094 4.675879 4.629901 3.064595 5.311589 5.204621 3.121624 5.546904 3.789262 3.363555 4.530790 4.179874 5.599385 4.686720 3.315330 2.371237 2.936934 2.392871 0.000000 6.937834 2.986458 5.152948 5.426045 6.774188 2.954281 3.212874 2.175604 2.186733 1.093199 4.461895 4.414835 2.680716 4.626910 5.364432 3.252510 6.040952 4.393554 3.325121 5.331090 4.486403 6.386078 5.355426 3.807205 3.029388 2.303591 2.926234 1.754328 0.000000 10.813554 3.203907 3.348765 4.667178 4.519799 2.790663 2.142887 4.183792 3.531476 4.567029 1.098776 2.817622 5.392021 2.135197 2.134827 6.660331 3.259504 7.116855 7.631847 8.391164 8.837960 5.159984 9.161621 2.477127 4.373753 3.758849 4.010136 5.377551 5.167252 0.000000 9.908503 2.597098 2.073249 3.292123 3.951393 2.157652 2.839907 3.519007 4.251442 4.571587 2.929534 1.090404 4.219855 3.670571 4.198483 5.576765 2.703813 5.949578 6.726658 7.312335 7.965025 4.138910 8.204266 3.086685 3.721060 4.632049 5.024638 5.429152 5.082235 2.213710 0.000000 8.609189 2.619571 2.059827 2.586373 4.204554 2.171919 3.526432 2.886243 4.587944 4.290849 4.232444 1.091052 2.974188 4.900337 5.540983 4.275646 3.301958 4.618852 5.490394 5.997849 6.700183 3.801013 6.899267 3.719071 3.118464 5.063692 5.461630 5.063678 4.681153 3.797719 1.760400 0.000000 6.503391 3.197003 3.401942 3.108466 5.260623 2.787673 4.202345 2.164151 4.560641 3.521446 5.438556 2.865711 1.094931 6.029749 6.662311 2.130089 4.728433 2.702510 3.319198 4.054289 4.495167 4.385437 4.771755 4.380417 2.509114 5.094450 5.409426 4.029877 3.691515 5.411143 3.843655 2.291779 0.000000 6.529005 2.780643 4.611436 4.602999 6.547711 2.930830 4.156764 2.171446 3.991135 2.800542 5.392416 3.741398 1.096108 5.623384 6.647202 2.140139 5.856291 3.397048 2.640193 4.559833 4.026313 5.833903 4.794627 4.657299 3.045248 4.232963 4.918362 3.422990 2.452875 5.656060 4.559180 3.402201 1.768863 0.000000 8.577977 0.963072 3.996533 4.586254 6.151142 1.974449 3.247088 2.580103 3.626467 3.275104 3.974879 2.651552 2.572004 3.951593 5.447637 4.049313 5.116822 5.056386 4.752261 6.376602 6.139285 5.815213 6.821939 4.037456 3.533971 3.622828 4.708546 4.289715 3.108984 4.066170 3.018969 2.482317 2.661437 2.159898 0.000000 12.258214 3.956100 5.673025 6.950161 6.938033 4.300751 3.533848 5.619707 4.188009 5.478159 2.166482 4.811233 6.738977 1.094250 2.749277 8.056641 5.694333 8.812752 8.738212 10.067964 10.004657 7.550927 10.598045 4.284240 6.128489 3.753751 4.622775 6.369345 5.718609 2.436769 4.161744 5.596218 6.960126 6.640659 4.839504 0.000000 10.979047 2.333491 4.970398 6.119599 6.675704 3.082183 2.853914 4.365606 3.406790 4.334978 2.188482 3.802902 5.255815 1.088489 3.482617 6.635241 5.408739 7.529265 7.265810 8.814491 8.591331 6.977456 9.274475 3.860335 5.090887 2.910991 4.201476 5.358699 4.387820 2.515405 3.360674 4.386286 5.493408 5.013159 3.151267 1.774309 0.000000 11.106175 3.480634 5.766331 6.865529 7.138744 3.841463 2.928134 4.803898 2.919643 4.243948 2.183576 4.874013 5.954937 1.093767 2.767253 7.120822 5.986850 7.998189 7.593339 9.154445 8.802282 7.550851 9.503605 3.833196 5.422158 2.214181 3.332775 5.075010 4.362389 3.058699 4.592618 5.641207 6.435325 5.776013 4.364492 1.760558 1.766384 0.000000 10.764747 4.970658 4.298061 5.326211 4.453645 4.117094 2.749902 4.909663 3.580695 4.845321 2.193759 4.454069 6.403851 3.486080 1.094500 7.296215 3.680495 7.527334 8.176987 8.566381 9.148678 5.334718 9.312369 2.350733 4.719340 4.080574 3.321792 5.232546 5.701862 2.489572 4.277851 5.544171 6.654647 6.870958 5.860147 3.743043 4.345005 3.795519 0.000000 10.879873 4.820327 5.393073 6.404255 5.980053 4.328535 2.807747 5.030302 2.954308 4.471820 2.181941 5.156758 6.517263 2.801742 1.094336 7.410814 5.115836 7.909827 8.037112 8.919818 9.035474 6.652589 9.428549 2.948842 5.136448 3.059238 2.572454 4.896376 5.107784 3.057908 5.012764 6.182215 6.993809 6.752386 5.755405 3.149380 3.799806 2.602671 1.767885 0.000000 12.129018 5.184122 5.394564 6.602727 5.871681 4.788681 3.483032 5.871314 4.233213 5.691481 2.182301 5.166548 7.292777 2.737435 1.093605 8.375207 4.891089 8.813782 9.174063 9.939552 10.264851 6.777541 10.602408 3.601720 5.957252 4.290292 4.136065 6.273482 6.320304 2.478055 4.679195 6.204098 7.539909 7.537451 6.137040 2.512289 3.752906 3.059134 1.769868 1.764557 0.000000 10.366051 4.727027 2.137974 3.237896 2.147571 3.672392 3.400191 4.605657 4.855794 5.455133 3.318541 2.865039 5.699333 4.692310 3.620345 6.680855 1.079254 6.613954 7.913190 7.777336 8.919011 3.152243 8.844932 2.816150 4.198530 5.549080 5.113090 5.958019 6.333420 2.594061 2.641571 3.766510 5.434910 6.373891 5.321822 4.977096 4.984152 5.498561 3.043662 4.566354 4.042431 0.000000 4.878115 5.269137 3.873702 2.813254 4.736365 4.298683 5.211465 3.178875 5.434083 4.287375 6.625631 4.274890 2.703329 7.608843 7.443547 2.149107 4.855368 1.085271 3.385536 2.147692 3.871973 3.524593 3.385202 4.861448 2.594804 6.293351 5.883151 4.162107 4.812321 6.642249 5.352979 4.043292 2.544570 3.729785 5.002747 8.548764 7.360945 7.928599 7.091381 7.699819 8.429089 5.828750 0.000000 4.871431 4.919158 6.488417 6.188377 8.077974 4.910092 5.732958 3.648596 4.988164 3.498832 7.116556 5.909615 2.752373 7.343891 8.112271 2.151447 7.629870 3.389726 1.084945 3.869673 2.142598 7.228171 3.379173 6.089675 4.218920 5.221228 5.602279 3.457223 2.920283 7.605257 6.809877 5.672753 3.628761 2.414901 4.452686 8.423420 6.885402 7.195755 8.285153 7.941599 9.099625 8.233393 4.286137 0.000000 2.863282 7.503171 6.220182 5.068131 6.589727 6.570848 7.275307 5.221655 7.151759 5.861343 8.765727 6.728851 4.675365 9.756711 9.389998 3.414399 7.004537 2.157265 3.867365 1.082637 3.399415 5.367247 2.149228 6.841449 4.624742 8.018018 7.370312 5.324307 6.277671 8.915111 7.809216 6.521260 4.773460 5.513101 7.208128 10.744032 9.575716 9.913946 8.958728 9.471672 10.432825 7.999910 2.485226 4.952253 0.000000 2.863366 7.254618 8.106362 7.484976 9.283263 6.979681 7.650188 5.514386 6.811100 5.304502 9.134619 7.863992 4.699617 9.543022 9.920523 3.413893 9.144337 3.869227 2.159840 3.400416 1.082543 8.281936 2.147885 7.755849 5.692077 7.198546 7.140174 4.786679 4.969974 9.646684 8.865666 7.634782 5.426290 4.718777 6.831457 10.635965 9.206905 9.329290 9.923184 9.660940 10.973524 9.884584 4.954496 2.476525 4.288528 0.000000 7.702898 6.555213 3.135216 2.102631 2.151943 5.245871 5.652270 4.961639 6.518539 6.128763 6.580280 4.481536 5.341517 7.959359 6.978154 5.442374 3.135865 4.521857 6.743982 5.201082 7.232173 1.079327 6.551584 4.823374 4.001807 7.522290 6.708490 6.098706 7.028887 6.224310 5.180564 4.660829 4.899636 6.402340 6.655588 8.604920 8.004081 8.534368 6.231619 7.544330 7.752649 4.164709 3.498290 7.546653 4.916175 8.298355 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954734 0.1240303 0.1061559 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= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.58D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37284818638 -1400.37284819 1 1.395148370307e+03 -7.491489010557e+03 2.589550721337e+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 5.0534 245.35 0.0057 0.000 88 90 0.18948 88 91 0.24223 88 92 -0.17433 89 90 0.49656 89 91 -0.34645 -1400.18713953 2 Singlet-A 5.5094 225.04 0.1181 0.000 88 90 -0.17292 89 90 0.40719 89 91 0.52337 89 92 0.12058 3 Singlet-A 5.6663 218.81 0.0551 0.000 88 90 0.12768 88 91 -0.12549 89 92 0.66681 4 Singlet-A 5.7818 214.44 0.0039 0.000 88 90 0.10403 89 93 0.55049 89 94 0.23570 89 95 -0.27814 89 96 -0.13172 5 Singlet-A 5.9693 207.70 0.0019 0.000 89 93 0.37493 89 95 0.44810 89 96 0.20205 89 97 -0.19439 89 98 -0.19057 6 Singlet-A 6.0147 206.14 0.0042 0.000 85 90 0.17327 85 91 0.11975 85 92 0.29593 86 90 0.28391 86 91 0.19188 86 92 0.46133 7 Singlet-A 6.1919 200.24 0.0683 0.000 87 90 0.49306 87 91 0.15004 88 90 0.28724 88 91 0.18864 88 92 0.23941 8 Singlet-A 6.2100 199.65 0.0056 0.000 87 90 -0.22016 89 94 0.17661 89 95 0.37590 89 97 0.37754 89 98 0.32134 9 Singlet-A 6.2280 199.08 0.0112 0.000 87 90 -0.36543 88 90 0.26165 88 91 0.28696 88 92 0.37298 89 94 -0.11504 89 95 -0.13412 10 Singlet-A 6.2455 198.52 0.0017 0.000 89 93 -0.14681 89 94 0.57255 89 96 0.16216 89 98 -0.32072 PT54257.700S Thu Sep 2 10:26:37 2021 GINC-DEPAZ02 PAULAPLA 02-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF250 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3728482 RMSD=4.275e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5430627639 2.5785185738 -1.4191796376 0 -2.5764424468 0.6398847213 1.7836918421 0 -0.9570231545 -2.5757478664 0.8545698634 0 0.3991913675 -2.6096596415 0.762446163 0 -0.5181737317 -4.2688772557 -0.473735951 0 -1.9003906006 -0.2295402482 0.8613109205 0 -2.7792531707 -0.3822650208 -0.3995726519 0 -0.6347531409 0.4375253581 0.2774513861 0 -2.5963898924 0.9688456188 -1.1295518233 0 -1.1958169916 1.4885127882 -0.705719454 0 -4.226155164 -0.9004176438 -0.2348363389 0 -1.6409878344 -1.5466230516 1.622870692 0 0.3650374121 0.9842301519 1.3083567555 0 -5.2163198652 0.0893347312 0.3979383292 0 -4.7610675865 -1.3885642382 -1.5921779671 0 1.6660262131 1.403141111 0.6614906014 0 -1.4791524629 -3.5735219968 0.1079970044 0 2.5834847576 0.4276436399 0.2529897696 0 1.9670419086 2.7442261086 0.4166184832 0 3.7704864928 0.7786587185 -0.3827712672 0 3.1511374278 3.1146127495 -0.2199789053 0 0.6086792231 -3.6399228232 -0.0421860467 0 4.0427516793 2.1243097463 -0.6148722751 0 -2.2565633695 -1.1390158764 -0.9980455249 0 -0.1146654642 -0.3358659723 -0.293810897 0 -3.3657370691 1.6750934979 -0.816780706 0 -2.6859532073 0.8488752634 -2.2106702776 0 -0.522756585 1.6319017484 -1.5524273984 0 -1.2866685988 2.4562259208 -0.2053586555 0 -4.1808423946 -1.7777790396 0.4250815034 0 -2.5956374771 -1.9511153723 1.9605262106 0 -1.0343258916 -1.3498990462 2.5081135879 0 0.5802282154 0.2119388116 2.0540997522 0 -0.0697075151 1.8422699964 1.833920037 0 -1.9454649211 0.9580888326 2.4380021925 0 -6.1858340247 -0.3977018315 0.5401350034 0 -4.8638091263 0.455056079 1.3606390124 0 -5.381393353 0.9524420618 -0.2533080549 0 -4.1090885444 -2.1475259571 -2.0358342172 0 -4.8372913486 -0.5586179344 -2.3013673676 0 -5.759227273 -1.8222797336 -1.4847551297 0 -2.5410212723 -3.7474785259 0.0245523179 0 2.359439918 -0.618439031 0.4355468228 0 1.270401461 3.5169667734 0.7243043255 0 4.4788998877 0.0212750488 -0.693613835 0 3.379143545 4.1564004336 -0.4059643482 0 1.6044307339 -3.9495128998 -0.3207190672 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF250/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF250 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2106.4754588162 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 -0.0583880896 0.000000 8.941088 0.000000 8.601600 3.718344 0.000000 7.624703 4.522928 1.359763 0.000000 9.193437 5.781729 2.196286 2.263340 0.000000 8.275919 1.436570 2.528770 3.311015 4.473155 0.000000 8.891950 2.419208 3.115247 4.051430 4.497081 1.544523 0.000000 6.754837 2.465739 3.084921 3.254166 4.767400 1.545221 2.393595 0.000000 8.302146 2.931826 4.380457 5.035758 5.672990 2.425712 1.546547 2.471837 0.000000 6.863646 2.970432 4.360016 4.636225 5.801772 2.429756 2.469981 1.544666 1.552834 0.000000 10.437590 3.027960 3.831548 5.030896 5.015249 2.657216 1.545686 3.866613 2.636436 3.887373 0.000000 8.825047 2.383643 1.455057 2.456157 3.614850 1.543363 2.596470 2.599905 3.849182 3.851306 3.248345 0.000000 6.065736 2.999470 3.824554 3.635276 5.617032 2.608688 3.830260 1.536630 3.835842 2.597512 5.197345 3.244730 0.000000 11.192063 3.031892 5.045075 6.241106 6.467334 3.363299 2.607245 4.596358 3.157657 4.397750 1.536372 4.118230 5.725491 0.000000 11.042770 4.503742 4.676188 5.802034 5.248739 3.942895 2.522406 4.884321 3.233765 4.666304 1.538439 4.482903 6.349819 2.520318 0.000000 4.554351 4.454260 4.769615 4.209232 6.183143 3.927455 4.906530 2.524576 4.643774 3.172806 6.389647 4.534501 1.512116 7.011579 7.360718 0.000000 9.459988 4.665275 1.351127 2.210319 1.321141 3.453569 3.483103 4.102466 4.838683 5.134843 3.848252 2.535617 5.061127 5.240897 4.293670 5.913178 0.000000 4.022625 5.386366 4.681608 3.775698 5.675009 4.572426 5.462669 3.218346 5.388453 4.040753 6.955064 4.860090 2.518948 7.808484 7.787535 1.400071 5.703978 0.000000 4.023126 5.190414 6.086385 5.589440 7.493507 4.898783 5.741814 3.479881 5.134932 3.583313 7.215505 5.734484 2.541496 7.658295 8.147556 1.396095 7.203155 2.402776 0.000000 2.730506 6.707930 5.927259 4.915064 6.624085 5.892627 6.651851 4.467483 6.413343 5.027162 8.172360 6.222025 3.807789 9.046953 8.885209 2.430888 6.836742 1.391538 2.784761 0.000000 2.728880 6.553178 7.100130 6.426948 8.248889 6.153900 6.886940 4.663389 6.202073 4.666493 8.399115 6.934528 3.825793 8.918995 9.206765 2.431394 8.141149 2.786706 1.394462 2.422143 0.000000 8.056877 5.638757 2.094770 1.323919 1.360741 4.329255 4.713613 4.274795 5.718005 5.476982 5.560362 3.495042 4.823496 6.930490 6.025386 5.200542 2.094279 4.531234 6.543165 5.443977 7.219381 0.000000 1.761860 7.195162 7.017660 6.130498 7.854604 6.560539 7.271109 5.051785 6.758564 5.277792 8.812958 7.126580 4.303972 9.534008 9.529042 2.792492 7.967387 2.400275 2.399342 1.392399 1.389826 6.734033 0.000000 8.650525 3.317359 2.680520 3.509296 3.618416 2.100288 1.097290 2.596660 2.139125 2.848604 2.125726 2.722917 4.086619 3.495393 2.586080 4.960175 2.784693 5.238853 5.909288 6.354634 6.924014 3.921456 7.104751 0.000000 6.462970 3.365777 2.654320 2.559270 3.957748 2.129419 2.667089 1.093145 2.925695 2.160304 4.150487 2.732995 2.130659 5.165868 4.937913 2.666010 3.536339 2.856913 3.784862 4.042831 4.751497 3.391657 4.841452 2.393475 0.000000 8.974730 2.908109 5.163813 5.918425 6.599779 2.931017 2.179622 3.191738 1.090187 2.180757 2.777091 4.393873 4.348814 2.723019 3.454589 5.251465 5.653528 6.172016 5.576993 7.205390 6.700600 6.681720 7.424841 3.030237 3.858357 0.000000 8.445995 4.001325 4.910493 5.506269 5.823023 3.349202 2.191914 3.250751 1.091436 2.212356 3.055514 4.639655 4.659444 3.712748 3.113642 5.243686 5.137138 5.832155 5.669688 6.710571 6.570239 5.975469 7.031982 2.367815 3.418988 1.757177 0.000000 6.140684 4.041215 4.866882 4.919296 5.998566 3.344992 3.236930 2.188044 2.217752 1.091094 4.675879 4.629901 3.064595 5.311589 5.204621 3.121624 5.546904 3.789262 3.363555 4.530790 4.179874 5.599385 4.686720 3.315330 2.371237 2.936934 2.392871 0.000000 6.937834 2.986458 5.152948 5.426045 6.774188 2.954281 3.212874 2.175604 2.186733 1.093199 4.461895 4.414835 2.680716 4.626910 5.364432 3.252510 6.040952 4.393554 3.325121 5.331090 4.486403 6.386078 5.355426 3.807205 3.029388 2.303591 2.926234 1.754328 0.000000 10.813554 3.203907 3.348765 4.667178 4.519799 2.790663 2.142887 4.183792 3.531476 4.567029 1.098776 2.817622 5.392021 2.135197 2.134827 6.660331 3.259504 7.116855 7.631847 8.391164 8.837960 5.159984 9.161621 2.477127 4.373753 3.758849 4.010136 5.377551 5.167252 0.000000 9.908503 2.597098 2.073249 3.292123 3.951393 2.157652 2.839907 3.519007 4.251442 4.571587 2.929534 1.090404 4.219855 3.670571 4.198483 5.576765 2.703813 5.949578 6.726658 7.312335 7.965025 4.138910 8.204266 3.086685 3.721060 4.632049 5.024638 5.429152 5.082235 2.213710 0.000000 8.609189 2.619571 2.059827 2.586373 4.204554 2.171919 3.526432 2.886243 4.587944 4.290849 4.232444 1.091052 2.974188 4.900337 5.540983 4.275646 3.301958 4.618852 5.490394 5.997849 6.700183 3.801013 6.899267 3.719071 3.118464 5.063692 5.461630 5.063678 4.681153 3.797719 1.760400 0.000000 6.503391 3.197003 3.401942 3.108466 5.260623 2.787673 4.202345 2.164151 4.560641 3.521446 5.438556 2.865711 1.094931 6.029749 6.662311 2.130089 4.728433 2.702510 3.319198 4.054289 4.495167 4.385437 4.771755 4.380417 2.509114 5.094450 5.409426 4.029877 3.691515 5.411143 3.843655 2.291779 0.000000 6.529005 2.780643 4.611436 4.602999 6.547711 2.930830 4.156764 2.171446 3.991135 2.800542 5.392416 3.741398 1.096108 5.623384 6.647202 2.140139 5.856291 3.397048 2.640193 4.559833 4.026313 5.833903 4.794627 4.657299 3.045248 4.232963 4.918362 3.422990 2.452875 5.656060 4.559180 3.402201 1.768863 0.000000 8.577977 0.963072 3.996533 4.586254 6.151142 1.974449 3.247088 2.580103 3.626467 3.275104 3.974879 2.651552 2.572004 3.951593 5.447637 4.049313 5.116822 5.056386 4.752261 6.376602 6.139285 5.815213 6.821939 4.037456 3.533971 3.622828 4.708546 4.289715 3.108984 4.066170 3.018969 2.482317 2.661437 2.159898 0.000000 12.258214 3.956100 5.673025 6.950161 6.938033 4.300751 3.533848 5.619707 4.188009 5.478159 2.166482 4.811233 6.738977 1.094250 2.749277 8.056641 5.694333 8.812752 8.738212 10.067964 10.004657 7.550927 10.598045 4.284240 6.128489 3.753751 4.622775 6.369345 5.718609 2.436769 4.161744 5.596218 6.960126 6.640659 4.839504 0.000000 10.979047 2.333491 4.970398 6.119599 6.675704 3.082183 2.853914 4.365606 3.406790 4.334978 2.188482 3.802902 5.255815 1.088489 3.482617 6.635241 5.408739 7.529265 7.265810 8.814491 8.591331 6.977456 9.274475 3.860335 5.090887 2.910991 4.201476 5.358699 4.387820 2.515405 3.360674 4.386286 5.493408 5.013159 3.151267 1.774309 0.000000 11.106175 3.480634 5.766331 6.865529 7.138744 3.841463 2.928134 4.803898 2.919643 4.243948 2.183576 4.874013 5.954937 1.093767 2.767253 7.120822 5.986850 7.998189 7.593339 9.154445 8.802282 7.550851 9.503605 3.833196 5.422158 2.214181 3.332775 5.075010 4.362389 3.058699 4.592618 5.641207 6.435325 5.776013 4.364492 1.760558 1.766384 0.000000 10.764747 4.970658 4.298061 5.326211 4.453645 4.117094 2.749902 4.909663 3.580695 4.845321 2.193759 4.454069 6.403851 3.486080 1.094500 7.296215 3.680495 7.527334 8.176987 8.566381 9.148678 5.334718 9.312369 2.350733 4.719340 4.080574 3.321792 5.232546 5.701862 2.489572 4.277851 5.544171 6.654647 6.870958 5.860147 3.743043 4.345005 3.795519 0.000000 10.879873 4.820327 5.393073 6.404255 5.980053 4.328535 2.807747 5.030302 2.954308 4.471820 2.181941 5.156758 6.517263 2.801742 1.094336 7.410814 5.115836 7.909827 8.037112 8.919818 9.035474 6.652589 9.428549 2.948842 5.136448 3.059238 2.572454 4.896376 5.107784 3.057908 5.012764 6.182215 6.993809 6.752386 5.755405 3.149380 3.799806 2.602671 1.767885 0.000000 12.129018 5.184122 5.394564 6.602727 5.871681 4.788681 3.483032 5.871314 4.233213 5.691481 2.182301 5.166548 7.292777 2.737435 1.093605 8.375207 4.891089 8.813782 9.174063 9.939552 10.264851 6.777541 10.602408 3.601720 5.957252 4.290292 4.136065 6.273482 6.320304 2.478055 4.679195 6.204098 7.539909 7.537451 6.137040 2.512289 3.752906 3.059134 1.769868 1.764557 0.000000 10.366051 4.727027 2.137974 3.237896 2.147571 3.672392 3.400191 4.605657 4.855794 5.455133 3.318541 2.865039 5.699333 4.692310 3.620345 6.680855 1.079254 6.613954 7.913190 7.777336 8.919011 3.152243 8.844932 2.816150 4.198530 5.549080 5.113090 5.958019 6.333420 2.594061 2.641571 3.766510 5.434910 6.373891 5.321822 4.977096 4.984152 5.498561 3.043662 4.566354 4.042431 0.000000 4.878115 5.269137 3.873702 2.813254 4.736365 4.298683 5.211465 3.178875 5.434083 4.287375 6.625631 4.274890 2.703329 7.608843 7.443547 2.149107 4.855368 1.085271 3.385536 2.147692 3.871973 3.524593 3.385202 4.861448 2.594804 6.293351 5.883151 4.162107 4.812321 6.642249 5.352979 4.043292 2.544570 3.729785 5.002747 8.548764 7.360945 7.928599 7.091381 7.699819 8.429089 5.828750 0.000000 4.871431 4.919158 6.488417 6.188377 8.077974 4.910092 5.732958 3.648596 4.988164 3.498832 7.116556 5.909615 2.752373 7.343891 8.112271 2.151447 7.629870 3.389726 1.084945 3.869673 2.142598 7.228171 3.379173 6.089675 4.218920 5.221228 5.602279 3.457223 2.920283 7.605257 6.809877 5.672753 3.628761 2.414901 4.452686 8.423420 6.885402 7.195755 8.285153 7.941599 9.099625 8.233393 4.286137 0.000000 2.863282 7.503171 6.220182 5.068131 6.589727 6.570848 7.275307 5.221655 7.151759 5.861343 8.765727 6.728851 4.675365 9.756711 9.389998 3.414399 7.004537 2.157265 3.867365 1.082637 3.399415 5.367247 2.149228 6.841449 4.624742 8.018018 7.370312 5.324307 6.277671 8.915111 7.809216 6.521260 4.773460 5.513101 7.208128 10.744032 9.575716 9.913946 8.958728 9.471672 10.432825 7.999910 2.485226 4.952253 0.000000 2.863366 7.254618 8.106362 7.484976 9.283263 6.979681 7.650188 5.514386 6.811100 5.304502 9.134619 7.863992 4.699617 9.543022 9.920523 3.413893 9.144337 3.869227 2.159840 3.400416 1.082543 8.281936 2.147885 7.755849 5.692077 7.198546 7.140174 4.786679 4.969974 9.646684 8.865666 7.634782 5.426290 4.718777 6.831457 10.635965 9.206905 9.329290 9.923184 9.660940 10.973524 9.884584 4.954496 2.476525 4.288528 0.000000 7.702898 6.555213 3.135216 2.102631 2.151943 5.245871 5.652270 4.961639 6.518539 6.128763 6.580280 4.481536 5.341517 7.959359 6.978154 5.442374 3.135865 4.521857 6.743982 5.201082 7.232173 1.079327 6.551584 4.823374 4.001807 7.522290 6.708490 6.098706 7.028887 6.224310 5.180564 4.660829 4.899636 6.402340 6.655588 8.604920 8.004081 8.534368 6.231619 7.544330 7.752649 4.164709 3.498290 7.546653 4.916175 8.298355 0.000000 C18H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954734 0.1240303 0.1061559 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= 1.21D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 8.59D-07 NBFU= 1116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1237 1237 1237 1237 1237 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37913277844 -1400.43853526682 -0.059402488374 -1400.43842941529 0.000105851528 -1400.43882231666 -0.000392901367 -1400.43886827411 -0.000045957455 -1400.43887371630 -0.000005442186 -1400.43887436806 -0.000000651766 -1400.43887440176 -0.000000033700 -1400.43887441126 -0.000000009500 -1400.43887441187 -0.000000000609 -1400.43887441223 -0.000000000361 -1400.43887441235 -0.000000000116 -1400.43887441 12 1.394863341175e+03 -7.491583095951e+03 2.589863809637e+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. PT50372S Thu Sep 2 11:01:43 2021 GINC-DEPAZ02 PAULAPLA 02-Sep-2021 0 Single Point ipconazole_RSR CONF250 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4388744 RMSD=4.137e-09 Dipole=-1.0888733,0.3234329,0.7419218 Quadrupole=-3.254692,-1.5987605,4.8534524,-2.0939727,0.7996723,-1.1678948 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5430627639 2.5785185738 -1.4191796376 0 -2.5764424468 0.6398847213 1.7836918421 0 -0.9570231545 -2.5757478664 0.8545698634 0 0.3991913675 -2.6096596415 0.762446163 0 -0.5181737317 -4.2688772557 -0.473735951 0 -1.9003906006 -0.2295402482 0.8613109205 0 -2.7792531707 -0.3822650208 -0.3995726519 0 -0.6347531409 0.4375253581 0.2774513861 0 -2.5963898924 0.9688456188 -1.1295518233 0 -1.1958169916 1.4885127882 -0.705719454 0 -4.226155164 -0.9004176438 -0.2348363389 0 -1.6409878344 -1.5466230516 1.622870692 0 0.3650374121 0.9842301519 1.3083567555 0 -5.2163198652 0.0893347312 0.3979383292 0 -4.7610675865 -1.3885642382 -1.5921779671 0 1.6660262131 1.403141111 0.6614906014 0 -1.4791524629 -3.5735219968 0.1079970044 0 2.5834847576 0.4276436399 0.2529897696 0 1.9670419086 2.7442261086 0.4166184832 0 3.7704864928 0.7786587185 -0.3827712672 0 3.1511374278 3.1146127495 -0.2199789053 0 0.6086792231 -3.6399228232 -0.0421860467 0 4.0427516793 2.1243097463 -0.6148722751 0 -2.2565633695 -1.1390158764 -0.9980455249 0 -0.1146654642 -0.3358659723 -0.293810897 0 -3.3657370691 1.6750934979 -0.816780706 0 -2.6859532073 0.8488752634 -2.2106702776 0 -0.522756585 1.6319017484 -1.5524273984 0 -1.2866685988 2.4562259208 -0.2053586555 0 -4.1808423946 -1.7777790396 0.4250815034 0 -2.5956374771 -1.9511153723 1.9605262106 0 -1.0343258916 -1.3498990462 2.5081135879 0 0.5802282154 0.2119388116 2.0540997522 0 -0.0697075151 1.8422699964 1.833920037 0 -1.9454649211 0.9580888326 2.4380021925 0 -6.1858340247 -0.3977018315 0.5401350034 0 -4.8638091263 0.455056079 1.3606390124 0 -5.381393353 0.9524420618 -0.2533080549 0 -4.1090885444 -2.1475259571 -2.0358342172 0 -4.8372913486 -0.5586179344 -2.3013673676 0 -5.759227273 -1.8222797336 -1.4847551297 0 -2.5410212723 -3.7474785259 0.0245523179 0 2.359439918 -0.618439031 0.4355468228 0 1.270401461 3.5169667734 0.7243043255 0 4.4788998877 0.0212750488 -0.693613835 0 3.379143545 4.1564004336 -0.4059643482 0 1.6044307339 -3.9495128998 -0.3207190672