Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization oxpoconazole CONF92 gas EM64L-G16RevC.01 30-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2922351/Gau-21960.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2922351/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF92/opt-b3ly #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 oxpoconazole CONF92 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 -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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7291 1.4041 1.3969 1.2064 1.4907 1.4844 1.349 1.4256 1.3736 1.3644 1.2968 1.3666 1.5255 1.5303 1.5354 1.5232 1.5282 1.0988 1.0904 1.5209 1.0937 1.0917 1.0854 1.0901 1.0907 1.088 1.0909 1.0916 1.0866 1.0895 1.0911 1.532 1.0926 1.0934 1.5034 1.0932 1.0931 1.3924 1.3902 1.3603 1.076 1.0784 1.3844 1.0839 1.3871 1.0835 1.078 1.3863 1.0813 1.3841 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.0755 110.4306 119.2123 128.4412 124.9079 127.5316 106.4716 105.5599 102.0146 108.2335 109.836 112.8354 112.7695 110.7066 98.5132 114.101 113.5305 110.1062 109.0005 110.8338 104.6869 112.0479 109.0422 110.791 112.3519 107.9505 115.3759 106.6697 108.6167 109.6098 109.9894 106.1405 111.9284 108.5882 112.0167 108.5066 107.7512 107.9194 113.1314 111.5444 108.9412 108.4781 106.9654 107.5342 112.4811 111.4131 109.4203 108.7873 106.7095 107.8185 112.4432 110.0311 110.1699 109.2368 108.1291 106.6443 125.4889 118.8894 115.6103 113.0327 109.4687 108.7342 109.7962 109.4518 106.1175 120.4487 121.5897 117.9413 105.3533 122.1429 132.4981 111.9522 122.079 125.889 121.4852 119.6353 118.8793 121.4645 119.5679 118.9676 110.6027 121.5804 127.8153 119.2741 120.5252 120.2006 119.2744 120.4664 120.2592 119.6603 119.7792 120.5603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -35.0589 -154.2591 84.7707 43.9506 -76.1853 164.3725 13.1887 129.0834 -104.5591 178.7489 -65.3564 61.0011 11.0106 127.6098 -104.0921 -152.8557 -36.2565 92.0416 -7.2239 171.5295 155.4179 -25.8287 -51.0864 130.0729 115.3371 -63.5036 171.2401 -9.5194 2.4336 -178.326 -170.318 6.6125 -1.8985 175.032 0.5102 -176.2794 1.1146 -179.3003 59.2501 -62.7402 -176.7617 -52.8683 -174.8587 71.1198 179.6787 57.6884 -56.3331 174.6981 54.9367 -64.1504 -72.2599 167.9787 48.8916 55.2292 -64.5323 176.3806 -31.9888 88.9824 -150.1828 -151.6248 -30.6537 90.1812 86.598 -152.4308 -31.596 77.4797 -45.149 -163.6997 -172.859 64.5123 -54.0384 -52.1774 -174.8061 66.6431 -73.6242 48.8332 167.9622 177.6701 -59.8725 59.2565 56.3352 178.7926 -62.0784 -178.5763 -56.5696 60.7345 -58.1771 63.8296 -178.8662 58.1585 -179.8348 -62.5307 63.8784 -58.8476 -174.3663 -58.5777 178.6962 63.1776 -174.2655 63.0085 -52.5102 73.1433 -105.1859 -164.3131 17.3577 -48.2074 133.4634 -178.2808 1.8928 0.1082 -179.7182 178.2372 -1.8171 -0.1324 179.8133 -2.2382 178.2092 178.6342 -0.9184 0.025 -179.8177 179.8526 0.0099 0.023 179.9548 -179.9231 0.0087 -179.9978 -0.1388 -0.1546 179.7044 179.9742 0.1153 0.0423 -179.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2386.2291450262 49 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= 702 RedAO= T EigKep= 1.36D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.06D-07 NBFU= 701 Berny optimization. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00221 0.00356 0.00397 0.00401 0.00477 0.00510 0.00581 0.00726 0.01101 0.01598 0.01639 0.01905 0.02220 0.02236 0.02244 0.02249 0.02262 0.02276 0.02282 0.02285 0.02290 0.02329 0.02453 0.02728 0.03050 0.03448 0.03686 0.04175 0.04263 0.04493 0.04832 0.04894 0.04950 0.05250 0.05411 0.05435 0.05459 0.05553 0.05633 0.05775 0.05791 0.05825 0.05833 0.06517 0.07616 0.08338 0.08563 0.08794 0.09128 0.09512 0.10753 0.11072 0.12197 0.12467 0.12921 0.13831 0.14283 0.15228 0.15412 0.15911 0.15975 0.15996 0.16000 0.16000 0.16000 0.16004 0.16006 0.16009 0.16018 0.16079 0.16100 0.16146 0.16335 0.17826 0.19212 0.19941 0.21927 0.22002 0.22375 0.23153 0.23482 0.23631 0.24522 0.24985 0.25000 0.25502 0.26210 0.26640 0.27529 0.29350 0.29732 0.29806 0.30122 0.30413 0.30528 0.31981 0.32072 0.32369 0.33693 0.33964 0.34431 0.34456 0.34467 0.34587 0.34603 0.34647 0.34697 0.34723 0.34739 0.34784 0.34788 0.34974 0.35024 0.35261 0.35539 0.35575 0.35612 0.35841 0.35847 0.36014 0.36364 0.36603 0.36684 0.40880 0.41449 0.42300 0.43233 0.43434 0.45024 0.47281 0.47612 0.47847 0.48149 0.49415 0.50900 0.53488 0.56144 0.65473 0.71236 1.01956 -2.88330392e-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 R50 R51 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 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.89915 1.89747 1.88121 1.88804 1.95059 1.93223 1.90539 1.90756 1.87398 1.89231 1.96591 1.90731 1.91588 1.91116 1.89284 1.86817 2.18394 2.07678 2.02234 1.97538 1.90634 1.89698 1.91308 1.90827 1.86020 2.10226 2.12000 2.06040 1.84189 2.11988 2.32140 1.95141 2.12762 2.20321 2.11975 2.08647 2.07697 2.11943 2.08653 2.07723 1.92958 2.12026 2.23334 2.07772 2.11016 2.09530 2.07777 2.10907 2.09634 2.08520 2.08668 2.11130 -0.59464 -2.67746 1.47789 0.75369 -1.34257 2.85220 0.21941 2.23990 -1.83462 -3.10620 -1.08571 1.12296 0.19595 2.24154 -1.81265 -2.73572 -0.69012 1.53887 -0.08660 3.03720 2.83031 -0.32907 -0.98907 2.16915 1.90465 -1.22031 2.97967 -0.16662 0.04187 -3.10442 -2.96488 0.13265 -0.03537 3.06216 0.01314 -3.08208 0.01477 -3.13131 1.06140 -1.05950 -3.06402 -0.89577 -3.01667 1.26200 -3.10701 1.05528 -0.94924 3.14155 1.04414 -1.03605 -1.17509 3.01069 0.93050 1.04884 -1.04857 -3.12875 -0.55330 1.54765 -2.60324 -2.63793 -0.53698 1.59532 1.50073 -2.68150 -0.54921 1.33305 -0.79407 -2.86958 -3.03031 1.12574 -0.94976 -0.90736 -3.03449 1.17319 -1.23396 0.89692 2.97877 -3.12882 -0.99794 1.08392 1.01636 -3.13594 -1.05409 -3.12055 -0.99224 1.05163 -1.03465 1.09366 3.13752 1.02454 -3.13034 -1.08648 1.09437 -1.04212 -3.06521 -1.03175 3.11493 1.09185 -3.06468 1.08201 -0.94108 1.26885 -1.83727 -2.88160 0.29547 -0.84841 2.32866 -3.10577 0.03623 0.00153 -3.13965 3.10553 -0.03513 -0.00141 3.14112 -0.03579 3.11065 3.11128 -0.02547 0.00054 -3.13849 -3.14146 0.00269 -0.00079 3.14034 3.13987 -0.00219 3.14095 -0.00283 -0.00318 3.13623 -3.14083 0.00295 0.00122 -3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001095 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.298756e-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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7614 1.4239 1.4167 1.2161 1.5078 1.5035 1.3541 1.445 1.3852 1.3765 1.3091 1.3801 1.5295 1.533 1.5446 1.5308 1.535 1.0974 1.0895 1.5282 1.0936 1.0919 1.0881 1.0916 1.0915 1.0891 1.0925 1.0939 1.0878 1.0906 1.0935 1.542 1.0938 1.0945 1.5122 1.0947 1.0951 1.3995 1.3973 1.3679 1.0765 1.0776 1.3917 1.0853 1.3942 1.085 1.0786 1.392 1.0826 1.3899 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.1489 110.4668 118.7985 129.6942 124.6377 127.7053 106.4621 105.5837 102.0464 108.0399 110.1921 113.0138 111.6794 111.4021 98.7094 113.6433 112.5802 110.6845 109.1958 111.3095 105.0158 111.3271 108.2445 110.9211 112.3818 108.9 114.956 106.1183 108.1289 109.7671 110.238 107.2959 110.609 108.4122 111.0755 109.5847 108.5751 108.5512 112.2415 110.9746 108.8138 108.7174 107.7857 108.1773 111.76 110.7077 109.1712 109.2949 107.3717 108.4221 112.6382 109.2804 109.7715 109.5022 108.4514 107.0384 125.1315 118.9909 115.8699 113.1809 109.2251 108.6888 109.6114 109.3355 106.5822 120.4505 121.4671 118.0523 105.5326 121.4603 133.0065 111.8072 121.9032 126.2355 121.4526 119.546 119.0014 121.4341 119.5494 119.0165 110.5569 121.4821 127.9604 119.0447 120.9034 120.0518 119.0477 120.8409 120.1113 119.4732 119.5585 120.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -34.0715 -153.4073 84.6759 43.1815 -76.9254 163.4154 12.5749 128.3397 -105.112 -177.971 -62.2061 64.3421 11.2223 128.4256 -103.8621 -156.7468 -39.5435 88.1688 -4.9693 174.0113 162.1547 -18.8647 -56.6572 124.2959 109.1255 -69.9214 170.7093 -9.5609 2.3992 -177.8709 -169.8671 7.6148 -2.031 175.451 0.7592 -176.5905 0.84 -179.4135 60.808 -60.7104 -175.561 -51.3284 -172.8469 72.3026 -178.0239 60.4576 -54.3929 179.9936 59.8198 -59.3661 -67.3318 172.4944 53.3085 60.0902 -60.0837 -179.2695 -31.6976 88.6784 -149.15 -151.1376 -30.7616 91.41 85.9905 -153.6335 -31.4619 76.3768 -45.4981 -164.4164 -173.6258 64.4993 -54.419 -51.9899 -173.8648 67.2169 -70.7011 51.3886 170.6704 -179.2691 -57.1794 62.1023 58.2329 -179.6774 -60.3957 -178.7909 -56.8468 60.2576 -59.2774 62.6666 179.771 58.7052 -179.3507 -62.2463 62.7037 -59.7086 -175.6232 -59.1149 178.4729 62.5582 -175.5933 61.9945 -53.9201 72.6908 -105.2771 -165.1123 16.9198 -48.6186 133.4135 -177.9479 2.0755 0.0881 -179.8885 177.9339 -2.012 -0.0811 179.9731 -2.0471 178.2271 178.2681 -1.4578 0.0311 -179.8226 -179.9921 0.1542 -0.045 179.9284 179.9011 -0.1255 179.9631 -0.1622 -0.1819 179.6927 -179.9565 0.169 0.07 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0622526300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.564742 0.000000 9.664440 4.119933 0.000000 9.079134 2.250576 2.272592 0.000000 11.014470 4.579828 2.269254 2.348327 0.000000 12.541339 6.336808 4.313238 4.279776 2.205927 0.000000 7.768905 1.404115 2.798741 1.490689 3.728944 5.699436 0.000000 9.716544 2.322977 3.636953 1.484355 2.941852 4.425251 2.443410 0.000000 8.886930 1.396895 4.407678 2.288108 4.325487 5.951906 2.252712 1.535370 0.000000 6.728866 2.374697 3.124619 2.512855 4.321985 6.096523 1.525522 3.625184 3.552392 0.000000 8.082257 2.402396 2.952120 2.515875 4.408275 6.568816 1.530275 3.417344 2.991702 2.513923 0.000000 11.140243 3.618906 4.101634 2.523902 3.011644 4.292275 3.626996 1.523227 2.507091 4.943465 4.154144 0.000000 9.842479 3.062688 4.586007 2.519891 3.441361 4.229434 3.421233 1.528176 2.494092 4.164557 4.698584 2.512233 0.000000 6.743145 2.939333 3.933705 3.015146 4.492968 5.809878 2.574681 3.826347 3.985996 1.520898 3.906514 5.276963 3.772349 0.000000 9.809307 3.530692 1.206388 1.348981 1.425609 3.576484 2.450457 2.552028 3.575131 3.081570 3.046512 3.058368 3.433399 3.610830 0.000000 6.021654 4.336237 4.896117 4.456562 5.647041 6.762842 3.927114 5.348637 5.480703 2.537592 5.048264 6.780603 5.184457 1.532040 4.820515 0.000000 4.518682 4.676890 5.887463 5.377381 6.900019 8.182012 4.479602 6.208147 5.983446 3.077740 5.375064 7.684390 6.150551 2.531750 5.903586 1.503415 0.000000 12.261780 5.724065 2.949386 3.510465 1.373567 2.241944 4.848463 3.949241 5.307361 5.540885 5.229170 3.508589 4.544580 5.835990 2.481977 6.943811 8.193400 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6.665120 2.178271 3.273443 2.785931 3.483392 1.091513 3.665043 4.720904 4.744208 3.335611 6.026884 6.407724 5.092945 5.658179 6.964410 6.613310 6.367396 7.646851 7.326700 7.803807 2.244728 3.784399 3.710130 3.713771 1.769784 1.772337 0.000000 11.898332 4.492460 4.250849 2.956564 2.547485 3.388970 4.319003 2.188973 3.491840 5.470280 4.914261 1.089144 2.745923 5.617834 3.135903 7.062526 8.137688 2.807734 2.974396 8.588452 8.935404 3.265624 9.714039 10.026863 10.370055 3.663156 3.981959 6.345901 5.748865 5.187188 5.899962 4.494730 0.000000 11.332343 3.840564 3.980457 2.709723 3.227700 4.792875 3.648026 2.175786 2.819142 5.067127 3.747215 1.092496 3.483587 5.664321 3.106814 7.160252 8.003067 3.441744 4.176455 8.470680 8.605045 4.392337 9.435141 9.558768 9.931233 2.483202 3.548256 5.757539 5.347041 4.103437 4.681672 3.050997 1.772978 0.000000 11.611724 4.047348 5.268595 3.449520 4.067527 5.082594 4.385185 2.149375 2.705481 5.733577 4.889352 1.093874 2.816146 5.967877 4.178424 7.498393 8.330759 4.466093 4.527488 8.545992 9.154201 5.026031 9.517729 10.074104 10.229066 2.686630 2.876518 6.388580 6.262535 5.476698 5.682445 4.268851 1.763697 1.770797 0.000000 10.583059 4.008349 4.543259 2.889507 2.990710 3.367933 4.072082 2.185813 3.475568 4.669851 5.325504 2.785753 1.087842 4.125332 3.379884 5.419821 6.582442 4.034759 2.509135 6.867586 7.650586 4.167896 8.105582 8.786908 8.974867 4.301813 3.647881 5.569770 5.159012 5.719224 6.138907 5.356230 2.556247 3.765961 3.197070 0.000000 8.937119 2.819925 4.697602 2.727677 3.974899 4.890777 3.261356 2.174749 2.730019 3.644083 4.709630 3.481266 1.090578 2.947857 3.695810 4.277510 5.195126 5.234945 3.777902 5.279079 6.337274 5.652667 6.448343 7.349501 7.383732 3.794700 2.735699 4.335576 4.422468 5.308574 5.270489 4.931310 3.764893 4.321827 3.796070 1.776737 0.000000 10.366411 3.596725 5.581589 3.454221 4.361627 5.001136 4.243764 2.157396 2.748473 5.074661 5.421890 2.765803 1.093468 4.653866 4.416973 6.039298 6.900829 5.321665 4.191165 6.885100 8.005631 5.613163 7.951230 8.949595 8.912018 3.584109 2.419386 5.730581 5.826245 6.100589 6.060239 5.280783 3.046154 3.789266 2.607335 1.757664 1.771648 0.000000 6.646741 2.618272 4.597839 3.278675 4.995153 6.311806 2.801346 3.680528 3.615177 2.153032 4.228411 5.204719 3.390615 1.093750 4.131626 2.168016 2.790365 6.362298 5.030769 2.969530 3.949271 7.015971 4.185874 4.937614 5.019409 4.573600 3.848224 2.500667 3.061112 4.751968 4.407559 4.918375 5.638688 5.699716 5.709465 3.958997 2.428604 4.110670 0.000000 7.853531 3.356718 3.405644 2.686132 3.668829 4.868691 2.835022 3.490375 4.081736 2.159833 4.232468 4.830515 3.247359 1.094473 2.991772 2.155012 3.472303 5.035918 3.598007 4.174597 4.439138 5.600062 5.494433 5.701895 6.130331 4.964102 4.596079 3.063506 2.511686 4.404178 4.743618 4.938199 4.970396 5.301325 5.581875 3.361631 2.583152 4.249442 1.759455 0.000000 6.532840 4.950079 4.418730 4.666923 5.540404 6.736175 4.231315 5.774890 6.067308 2.791207 5.191304 7.103345 5.712196 2.165171 4.668126 1.094707 2.143906 6.757064 5.575099 3.409667 2.634252 7.379746 4.571172 4.022453 4.799541 6.812084 6.628444 3.134446 2.584965 5.085262 5.352274 6.184163 7.280192 7.369947 7.915140 5.835645 4.949837 6.679058 3.066637 2.489193 0.000000 6.527936 5.004633 5.450862 5.031372 5.991661 6.867989 4.729534 5.749848 6.017280 3.484154 5.999284 7.176468 5.256726 2.158527 5.323840 1.095071 2.140669 7.321590 5.715756 2.748123 3.311008 7.758285 4.094973 4.497487 4.795143 6.946495 6.308863 3.798994 3.766070 6.157558 6.159633 6.879633 7.342585 7.673278 7.823316 5.397591 4.310395 6.071407 2.500432 2.429003 1.755507 0.000000 12.512132 5.925568 3.028470 3.786069 2.152645 3.318730 4.966842 4.317396 5.489368 5.790834 4.982592 3.706249 5.206900 6.322689 2.786933 7.466547 8.618145 1.076469 3.235759 9.505955 9.029707 2.244657 10.637141 10.211682 10.947028 5.422876 6.387049 6.724766 5.452398 4.556282 6.058994 4.762415 3.215583 3.327146 4.669997 4.839675 5.887181 5.928518 6.865574 5.639061 7.208879 7.941728 0.000000 10.712907 4.957679 3.677107 3.185653 2.150332 2.131426 4.413113 3.470442 4.860569 4.542231 5.587197 4.034097 2.962294 3.931354 2.842215 4.873418 6.298229 3.239326 1.077640 6.944755 7.222892 3.193365 8.292210 8.530842 8.990402 5.606567 5.350539 5.603634 4.604162 5.593147 6.474260 5.873403 3.522175 4.691062 4.819474 2.144683 3.142886 3.872421 4.289191 2.863414 4.911283 4.814329 4.213844 0.000000 4.869913 4.777353 6.958784 5.898100 7.553684 8.672511 5.154895 6.236757 5.886214 4.153709 6.336526 7.764191 5.755466 3.182030 6.686229 2.725148 2.152763 8.930529 7.439678 1.085291 3.385002 9.508300 2.139935 3.868203 3.379262 6.792683 5.841771 3.883122 4.899848 6.853759 6.143874 7.125428 8.225100 8.271860 8.138976 6.304703 4.684057 6.239532 2.644574 3.978032 3.757400 2.618878 9.450672 6.556384 0.000000 4.871428 5.646637 5.554236 5.959698 7.252742 8.798267 4.982235 7.139069 6.992492 3.518130 5.411883 8.469346 7.396132 3.698726 6.081073 2.743960 2.150591 8.371777 7.602210 3.385066 1.084961 9.227161 3.868119 2.142039 3.379016 7.522837 7.581177 3.115521 3.247439 5.274519 5.125946 6.499099 8.861259 8.515854 9.245779 7.750950 6.627116 8.292310 4.371898 4.461311 2.396950 3.600514 8.575248 7.073934 4.287297 0.000000 14.289990 7.723530 5.093223 5.526636 3.247154 2.150079 6.958982 5.676876 7.144203 7.594612 7.393001 4.975027 5.902174 7.621854 4.605933 8.638900 10.013378 2.202170 3.165974 10.832016 10.648290 1.078624 12.112166 11.948778 12.614381 7.325434 7.796850 8.649339 7.329146 7.072995 8.479760 7.228577 3.987863 5.099276 5.700463 5.089226 6.654534 6.470054 8.089849 6.668250 8.396506 8.788517 2.766377 4.179360 10.574515 10.235950 0.000000 2.863575 6.161031 8.739865 7.746155 9.666491 11.001244 6.668470 8.087521 7.361036 5.713294 7.490448 9.588506 7.830497 5.237399 8.614153 4.684895 3.417246 11.009184 9.731693 2.157880 3.865749 11.729641 1.082578 3.398620 2.149162 8.074033 7.244179 5.007736 6.417853 8.063615 6.950838 8.274881 10.214688 9.957996 9.877088 8.532354 6.813377 8.197517 4.745364 6.206755 5.526568 4.822360 11.391153 8.917064 2.473986 4.950654 12.806591 0.000000 2.864548 6.857845 7.669601 7.794112 9.434296 11.101928 6.536663 8.803130 8.273220 5.270073 6.726804 10.168933 9.105795 5.567501 8.154333 4.696869 3.416582 10.562052 9.857744 3.865508 2.159451 11.504105 3.399358 1.082573 2.147895 8.697984 8.708687 4.439570 5.266257 6.773044 6.070004 7.742585 10.734674 10.162477 10.808343 9.651599 8.271632 9.851552 5.886456 6.528194 4.709470 5.419646 10.676997 9.305505 4.950742 2.475521 12.529681 4.288251 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819459 0.0848090 0.0814076 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= 712 712 712 712 712 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2369.9620812546 49 49 49 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 -0.0617443209 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2371.4373319830 49 49 49 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 -0.0621605755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2371.1558943575 49 49 49 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 -0.0619785630 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2371.8967137425 49 49 49 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 -0.0619509628 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2371.8188740523 49 49 49 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 -0.0619910833 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2371.5416323294 49 49 49 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 -0.0619627465 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.0315187671 49 49 49 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 -0.0620103235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.1189267613 49 49 49 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 -0.0620240667 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.0724208632 49 49 49 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 -0.0620333141 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.0640170371 49 49 49 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 -0.0620345193 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.0682804814 49 49 49 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 -0.0620367830 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.0436934271 49 49 49 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 -0.0620368333 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.0408887082 49 49 49 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 -0.0620382802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.0308037004 49 49 49 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 -0.0620383587 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= 702 RedAO= T EigKep= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.85D-07 NBFU= 701 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= 713 712 712 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1512.98917186323 -1512.23535687011 0.753814993125 -1513.67428881084 -1.438931940731 -1513.71898702207 -0.044698211228 -1513.74535995944 -0.026372937376 -1513.74645629399 -0.001096334544 -1513.74660807894 -0.000151784949 -1513.74662755279 -0.000019473852 -1513.74662797098 -0.000000418192 -1513.74662812315 -0.000000152165 -1513.74662813112 -0.000000007974 -1513.74662813265 -0.000000001529 -1513.74662813284 -0.000000000189 -1513.74662813290 -0.000000000061 -1513.74662813299 -0.000000000094 -1513.74662813 15 1.508804002684e+03 -8.317279048621e+03 2.908561525407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. 4.34866041e-01 1.29562335e+00 -2.43818551e-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 48 49 17 8 8 7 7 7 6 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 -0.006839429 0.012367949 0.003954881 -0.007214355 0.012703209 -0.003697656 -0.009795545 -0.002976356 0.013825775 -0.000878538 -0.003326894 -0.000696944 0.000531980 0.003007748 0.001053393 0.001210389 -0.009046619 -0.012116226 -0.007583709 -0.002395942 0.008863158 0.005836986 0.001423904 -0.004370937 0.011955762 0.005169764 -0.002984573 -0.003020927 0.000284145 0.002626170 0.001524680 0.001021543 0.005830446 0.005279508 -0.002202642 0.000789271 -0.001557003 -0.000635771 -0.005528248 0.002465382 -0.001546586 -0.003447025 0.002743255 0.002505356 -0.003507287 -0.002048447 -0.003256640 -0.001492916 -0.000195997 -0.002149173 -0.000992841 0.006306182 -0.002503635 0.009482145 -0.011249911 0.008754473 -0.009584271 0.002460715 0.000001032 -0.004727251 -0.000234984 -0.004057470 0.003374354 0.008201686 -0.009813677 0.003113798 0.000732054 0.003746542 -0.003975143 -0.002255443 -0.000899842 0.005023840 0.003010886 -0.005250377 -0.001681286 -0.000876945 -0.000157903 0.000734710 -0.001034485 -0.000005345 -0.000076525 0.001009125 0.000845626 -0.000270092 0.001229840 -0.001435250 0.000336141 -0.000518921 -0.002578078 -0.000764453 -0.000841498 0.001619389 -0.001208990 0.001050619 -0.000231949 -0.001203363 -0.001209227 -0.001305786 -0.000347089 -0.000704668 -0.000111590 0.001498301 0.000711507 0.001521394 -0.000938950 0.000108691 -0.001341727 0.000653593 -0.001207821 0.000585765 0.000898108 0.001435046 0.001111834 -0.000291891 0.000946689 0.001102493 0.000332722 0.001300907 -0.000819240 0.000355399 -0.000210600 -0.000790473 0.001116823 -0.000370964 0.000052073 -0.001550359 -0.000651045 0.000723227 0.000383406 0.000270027 0.000291555 0.000811670 0.000647470 -0.000251863 -0.000926337 0.000054482 -0.000942708 0.000682969 0.000492731 -0.000512286 0.000115854 -0.000318342 0.001151349 -0.000337161 -0.000697795 0.000555451 0.000860889 0.013825775 0.004020303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.75011696861 -1513.75011776365 -0.000000795030 -1513.75011776418 -0.000000000540 -1513.75011777318 -0.000000008991 -1513.75011777361 -0.000000000433 -1513.75011777377 -0.000000000162 -1513.75011777383 -0.000000000055 -1513.75011777376 0.000000000063 -1513.75011777 8 1.508139280622e+03 -8.288423535667e+03 2.894565371930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT183517.300S Tue Nov 30 13:14:17 2021 4.85802011e-01 1.35706652e+00 -2.13396740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7501178 4.776E-9 3.331E-6 8.551962,-15.3026385,6.7506765,11.4897452,3.6655501,-7.2812647 C01 [X(C19H24Cl1N3O2)] 1.234996 0.766807 -0.0998159 -0.000001122 0.000001807 0.000000164 -0.000001772 -0.000002070 0.000001223 -0.000006195 0.000000215 0.000005136 -0.000006713 0.000007722 0.000005483 -0.000017628 0.000006574 -0.000006701 -0.000004639 -0.000005990 -0.000003300 0.000008272 0.000003623 -0.000007830 0.000003244 0.000003072 -0.000003492 -0.000004266 -0.000003850 -0.000003256 -0.000005187 -0.000000059 -0.000001778 0.000000257 -0.000002622 -0.000000833 -0.000001646 -0.000001996 -0.000000945 -0.000000470 -0.000001104 0.000003777 -0.000000061 -0.000003163 0.000004465 0.000019073 -0.000009668 0.000000141 0.000002493 0.000002103 -0.000000640 0.000000743 -0.000001723 0.000000296 0.000003441 0.000002418 0.000002913 0.000006749 0.000002034 -0.000000662 0.000000681 -0.000000577 -0.000000835 0.000000045 0.000000359 0.000001369 0.000003674 0.000000509 0.000003506 -0.000000596 -0.000000062 0.000000434 0.000000070 -0.000000287 -0.000000517 -0.000000395 0.000000457 -0.000000832 0.000001661 0.000000680 0.000001043 0.000000285 0.000002201 0.000001848 0.000000828 0.000001375 -0.000000013 -0.000000378 -0.000000218 0.000000236 -0.000000713 0.000001116 0.000001224 -0.000000955 0.000001023 0.000001757 -0.000000166 0.000001263 -0.000000016 0.000000117 -0.000000796 0.000001224 0.000000849 0.000000076 0.000000204 0.000000110 0.000000368 -0.000000374 0.000000666 0.000000402 -0.000001093 0.000000283 -0.000000485 -0.000001165 0.000000469 0.000000728 -0.000001255 -0.000000571 0.000000230 -0.000000429 0.000000685 -0.000000557 -0.000001102 0.000000148 -0.000000523 0.000000130 -0.000000002 -0.000001141 -0.000000730 -0.000002573 -0.000001320 0.000001160 0.000000130 -0.000002945 0.000001071 -0.000000031 -0.000000142 -0.000000300 0.000000106 0.000000072 0.000000048 0.000001130 0.000000993 -0.000000035 0.000000019 -0.000000206 -0.000000845 -0.000000147 0.000000085 0.000000130 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization oxpoconazole CONF92 gas EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF92 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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/oxpoconazole/gas/CONF92/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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7614 1.4239 1.4167 1.2161 1.5078 1.5035 1.3541 1.445 1.3852 1.3765 1.3091 1.3801 1.5295 1.533 1.5446 1.5308 1.535 1.0974 1.0895 1.5282 1.0936 1.0919 1.0881 1.0916 1.0915 1.0891 1.0925 1.0939 1.0878 1.0906 1.0935 1.542 1.0938 1.0945 1.5122 1.0947 1.0951 1.3995 1.3973 1.3679 1.0765 1.0776 1.3917 1.0853 1.3942 1.085 1.0786 1.392 1.0826 1.3899 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.1489 110.4668 118.7985 129.6942 124.6377 127.7053 106.4621 105.5837 102.0464 108.0399 110.1921 113.0138 111.6794 111.4021 98.7094 113.6433 112.5802 110.6845 109.1958 111.3095 105.0158 111.3271 108.2445 110.9211 112.3818 108.9 114.956 106.1183 108.1289 109.7671 110.238 107.2959 110.609 108.4122 111.0755 109.5847 108.5751 108.5512 112.2415 110.9746 108.8138 108.7174 107.7857 108.1773 111.76 110.7077 109.1712 109.2949 107.3717 108.4221 112.6382 109.2804 109.7715 109.5022 108.4514 107.0384 125.1315 118.9909 115.8699 113.1809 109.2251 108.6888 109.6114 109.3355 106.5822 120.4505 121.4671 118.0523 105.5326 121.4603 133.0065 111.8072 121.9032 126.2355 121.4526 119.546 119.0014 121.4341 119.5494 119.0165 110.5569 121.4821 127.9604 119.0447 120.9034 120.0518 119.0477 120.8409 120.1113 119.4732 119.5585 120.9682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -34.0715 -153.4073 84.6759 43.1815 -76.9254 163.4154 12.5749 128.3397 -105.112 -177.971 -62.2061 64.3421 11.2223 128.4256 -103.8621 -156.7468 -39.5435 88.1688 -4.9693 174.0113 162.1547 -18.8647 -56.6572 124.2959 109.1255 -69.9214 170.7093 -9.5609 2.3992 -177.8709 -169.8671 7.6148 -2.031 175.451 0.7592 -176.5905 0.84 -179.4135 60.808 -60.7104 -175.561 -51.3284 -172.8469 72.3026 -178.0239 60.4576 -54.3929 179.9936 59.8198 -59.3661 -67.3318 172.4944 53.3085 60.0902 -60.0837 -179.2695 -31.6976 88.6784 -149.15 -151.1376 -30.7616 91.41 85.9905 -153.6335 -31.4619 76.3768 -45.4981 -164.4164 -173.6258 64.4993 -54.419 -51.9899 -173.8648 67.2169 -70.7011 51.3886 170.6704 -179.2691 -57.1794 62.1023 58.2329 -179.6774 -60.3957 -178.7909 -56.8468 60.2576 -59.2774 62.6666 179.771 58.7052 -179.3507 -62.2463 62.7037 -59.7086 -175.6232 -59.1149 178.4729 62.5582 -175.5933 61.9945 -53.9201 72.6908 -105.2771 -165.1123 16.9198 -48.6186 133.4135 -177.9479 2.0755 0.0881 -179.8885 177.9339 -2.012 -0.0811 179.9731 -2.0471 178.2271 178.2681 -1.4578 0.0311 -179.8226 -179.9921 0.1542 -0.045 179.9284 179.9011 -0.1255 179.9631 -0.1622 -0.1819 179.6927 -179.9565 0.169 0.07 -179.8045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00180 0.00192 0.00258 0.00344 0.00355 0.00364 0.00440 0.00460 0.00699 0.01112 0.01221 0.01526 0.01548 0.01717 0.01744 0.01883 0.02023 0.02193 0.02232 0.02532 0.02592 0.02664 0.02819 0.02940 0.03519 0.03828 0.03866 0.03998 0.04073 0.04307 0.04415 0.04447 0.04512 0.04549 0.04616 0.04631 0.04653 0.04740 0.04798 0.05002 0.05244 0.05505 0.05999 0.06398 0.06790 0.06977 0.07699 0.07941 0.08329 0.08855 0.09415 0.09910 0.10045 0.10300 0.10583 0.11288 0.11343 0.11558 0.11818 0.11875 0.12026 0.12100 0.12409 0.12503 0.12633 0.13063 0.13733 0.14245 0.14612 0.14742 0.15090 0.15393 0.15543 0.15865 0.16781 0.18045 0.18389 0.18734 0.19237 0.19734 0.20208 0.20425 0.20541 0.21447 0.22434 0.23262 0.23432 0.23761 0.23982 0.24870 0.25295 0.26527 0.27096 0.27396 0.28048 0.28711 0.29380 0.30141 0.30674 0.31362 0.32301 0.32590 0.32671 0.32756 0.33054 0.33238 0.33307 0.33461 0.33546 0.33691 0.33764 0.33961 0.34104 0.34114 0.34283 0.34442 0.34749 0.34967 0.35107 0.35213 0.35375 0.35520 0.35945 0.36123 0.36316 0.36985 0.37179 0.37560 0.39553 0.41011 0.41851 0.43443 0.46261 0.46280 0.46354 0.50012 0.50420 0.57508 0.69045 0.81553 Angle between quadratic step and forces= 71.71 degrees. 1 2 0.00019076 0.00000003 0.00000002 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 R50 R51 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 A91 A92 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 3.32861 2.69075 2.67720 2.29808 2.84941 2.84124 2.55881 2.73063 2.61758 2.60120 2.47391 2.60798 2.89031 2.89693 2.91884 2.89273 2.90076 2.07379 2.05895 2.88791 2.06660 2.06343 2.05628 2.06285 2.06266 2.05818 2.06452 2.06712 2.05572 2.06089 2.06635 2.91403 2.06689 2.06825 2.85762 2.06870 2.06938 2.64465 2.64058 2.58487 2.03423 2.03644 2.62996 2.05090 2.63463 2.05028 2.03830 2.63047 2.04578 2.62650 2.04577 1.87010 1.92801 2.07343 2.26359 2.17534 2.22888 1.85811 1.84278 1.78105 1.88565 1.92321 1.97246 1.94917 1.94433 1.72280 1.98345 1.96489 1.93181 1.90583 1.94272 1.83287 1.94303 1.88922 1.93594 1.96143 1.90066 2.00636 1.85211 1.88721 1.91580 1.92402 1.87267 1.93049 1.89215 1.93863 1.91261 1.89499 1.89458 1.95898 1.93687 1.89916 1.89748 1.88122 1.88805 1.95058 1.93221 1.90540 1.90756 1.87399 1.89232 1.96591 1.90730 1.91587 1.91117 1.89283 1.86817 2.18396 2.07678 2.02231 1.97538 1.90634 1.89698 1.91308 1.90826 1.86021 2.10226 2.12000 2.06040 1.84189 2.11988 2.32140 1.95140 2.12761 2.20322 2.11975 2.08647 2.07697 2.11943 2.08653 2.07723 1.92958 2.12026 2.23333 2.07772 2.11016 2.09530 2.07778 2.10907 2.09634 2.08520 2.08669 2.11129 -0.59466 -2.67746 1.47787 0.75366 -1.34260 2.85214 0.21947 2.23995 -1.83455 -3.10618 -1.08570 1.12298 0.19587 2.24145 -1.81274 -2.73575 -0.69016 1.53884 -0.08673 3.03707 2.83013 -0.32925 -0.98886 2.16937 1.90460 -1.22036 2.97944 -0.16687 0.04187 -3.10443 -2.96474 0.13290 -0.03545 3.06220 0.01325 -3.08209 0.01466 -3.13136 1.06130 -1.05960 -3.06412 -0.89585 -3.01675 1.26192 -3.10710 1.05518 -0.94934 3.14148 1.04405 -1.03613 -1.17516 3.01059 0.93041 1.04877 -1.04866 -3.12884 -0.55323 1.54773 -2.60316 -2.63785 -0.53689 1.59541 1.50082 -2.68141 -0.54911 1.33303 -0.79409 -2.86961 -3.03034 1.12573 -0.94979 -0.90739 -3.03451 1.17316 -1.23397 0.89690 2.97876 -3.12884 -0.99797 1.08389 1.01636 -3.13596 -1.05410 -3.12049 -0.99216 1.05169 -1.03459 1.09374 3.13760 1.02460 -3.13026 -1.08640 1.09439 -1.04211 -3.06520 -1.03175 3.11494 1.09185 -3.06468 1.08201 -0.94108 1.26869 -1.83743 -2.88175 0.29531 -0.84855 2.32851 -3.10578 0.03622 0.00154 -3.13965 3.10553 -0.03512 -0.00142 3.14112 -0.03573 3.11065 3.11136 -0.02544 0.00054 -3.13850 -3.14146 0.00269 -0.00079 3.14034 3.13987 -0.00219 3.14095 -0.00283 -0.00317 3.13623 -3.14083 0.00295 0.00122 -3.13818 0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00004 0.00006 -0.00003 -0.00002 -0.00005 0.00004 0.00005 0.00002 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00003 0.00006 0.00009 0.00014 0.00017 -0.00018 -0.00020 0.00014 0.00012 0.00026 0.00035 -0.00003 0.00006 -0.00020 -0.00028 0.00006 -0.00002 -0.00005 0.00003 0.00003 0.00003 0.00013 0.00015 0.00014 0.00012 0.00013 0.00012 0.00013 0.00014 0.00013 0.00009 0.00011 0.00011 0.00010 0.00012 0.00012 0.00010 0.00012 0.00013 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00008 -0.00007 -0.00008 -0.00002 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00012 0.00012 0.00011 0.00011 0.00011 0.00011 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00010 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 3.32862 2.69073 2.67720 2.29809 2.84939 2.84126 2.55882 2.73060 2.61759 2.60120 2.47391 2.60799 2.89033 2.89694 2.91883 2.89272 2.90076 2.07380 2.05895 2.88789 2.06660 2.06343 2.05628 2.06285 2.06266 2.05818 2.06452 2.06712 2.05572 2.06089 2.06636 2.91402 2.06689 2.06826 2.85762 2.06870 2.06939 2.64465 2.64059 2.58487 2.03423 2.03644 2.62997 2.05090 2.63463 2.05028 2.03830 2.63047 2.04578 2.62650 2.04577 1.87010 1.92801 2.07343 2.26360 2.17522 2.22905 1.85811 1.84278 1.78105 1.88565 1.92323 1.97248 1.94917 1.94431 1.72279 1.98345 1.96489 1.93182 1.90583 1.94271 1.83287 1.94302 1.88922 1.93593 1.96147 1.90065 2.00636 1.85209 1.88721 1.91580 1.92402 1.87268 1.93050 1.89216 1.93864 1.91259 1.89500 1.89457 1.95899 1.93688 1.89915 1.89747 1.88121 1.88805 1.95059 1.93223 1.90540 1.90755 1.87398 1.89231 1.96590 1.90730 1.91589 1.91116 1.89284 1.86817 2.18393 2.07678 2.02235 1.97538 1.90633 1.89698 1.91308 1.90827 1.86021 2.10226 2.12001 2.06040 1.84190 2.11987 2.32141 1.95141 2.12762 2.20321 2.11975 2.08647 2.07696 2.11943 2.08653 2.07723 1.92958 2.12026 2.23334 2.07772 2.11016 2.09530 2.07778 2.10907 2.09634 2.08520 2.08669 2.11129 -0.59465 -2.67748 1.47788 0.75368 -1.34256 2.85220 0.21944 2.23993 -1.83460 -3.10614 -1.08566 1.12300 0.19591 2.24150 -1.81269 -2.73578 -0.69019 1.53880 -0.08667 3.03716 2.83028 -0.32908 -0.98903 2.16917 1.90474 -1.22024 2.97970 -0.16652 0.04184 -3.10437 -2.96494 0.13262 -0.03539 3.06217 0.01320 -3.08206 0.01469 -3.13132 1.06143 -1.05945 -3.06398 -0.89573 -3.01662 1.26204 -3.10697 1.05532 -0.94920 3.14157 1.04416 -1.03602 -1.17506 3.01072 0.93053 1.04888 -1.04853 -3.12872 -0.55327 1.54769 -2.60321 -2.63788 -0.53693 1.59536 1.50077 -2.68146 -0.54917 1.33295 -0.79417 -2.86969 -3.03043 1.12563 -0.94988 -0.90747 -3.03459 1.17308 -1.23405 0.89684 2.97869 -3.12890 -0.99802 1.08384 1.01627 -3.13603 -1.05418 -3.12051 -0.99221 1.05166 -1.03464 1.09367 3.13753 1.02457 -3.13031 -1.08645 1.09434 -1.04215 -3.06524 -1.03178 3.11491 1.09183 -3.06471 1.08199 -0.94110 1.26881 -1.83731 -2.88164 0.29542 -0.84845 2.32862 -3.10579 0.03622 0.00153 -3.13965 3.10554 -0.03511 -0.00140 3.14113 -0.03573 3.11065 3.11126 -0.02555 0.00055 -3.13849 -3.14146 0.00269 -0.00079 3.14034 3.13987 -0.00219 3.14095 -0.00283 -0.00317 3.13623 -3.14084 0.00294 0.00122 -3.13819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001037 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.761520e-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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7614 1.4239 1.4167 1.2161 1.5078 1.5035 1.3541 1.445 1.3852 1.3765 1.3091 1.3801 1.5295 1.533 1.5446 1.5308 1.535 1.0974 1.0895 1.5282 1.0936 1.0919 1.0881 1.0916 1.0915 1.0891 1.0925 1.0939 1.0878 1.0906 1.0935 1.542 1.0938 1.0945 1.5122 1.0947 1.0951 1.3995 1.3973 1.3679 1.0765 1.0776 1.3917 1.0853 1.3942 1.085 1.0786 1.392 1.0826 1.3899 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.1489 110.4668 118.7985 129.6942 124.6377 127.7053 106.4621 105.5837 102.0464 108.0399 110.1921 113.0138 111.6794 111.4021 98.7094 113.6433 112.5802 110.6845 109.1958 111.3095 105.0158 111.3271 108.2445 110.9211 112.3818 108.9 114.956 106.1183 108.1289 109.7671 110.238 107.2959 110.609 108.4122 111.0755 109.5847 108.5751 108.5512 112.2415 110.9746 108.8138 108.7174 107.7857 108.1773 111.76 110.7077 109.1712 109.2949 107.3717 108.4221 112.6382 109.2804 109.7715 109.5022 108.4514 107.0384 125.1315 118.9909 115.8699 113.1809 109.2251 108.6888 109.6114 109.3355 106.5822 120.4505 121.4671 118.0523 105.5326 121.4603 133.0065 111.8072 121.9032 126.2355 121.4526 119.546 119.0014 121.4341 119.5494 119.0165 110.5569 121.4821 127.9604 119.0447 120.9034 120.0518 119.0477 120.8409 120.1113 119.4732 119.5585 120.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -34.0715 -153.4073 84.6759 43.1815 -76.9254 163.4154 12.5749 128.3397 -105.112 -177.971 -62.2061 64.3421 11.2223 128.4256 -103.8621 -156.7468 -39.5435 88.1688 -4.9693 174.0113 162.1547 -18.8647 -56.6572 124.2959 109.1255 -69.9214 170.7093 -9.5609 2.3992 -177.8709 -169.8671 7.6148 -2.031 175.451 0.7592 -176.5905 0.84 -179.4135 60.808 -60.7104 -175.561 -51.3284 -172.8469 72.3026 -178.0239 60.4576 -54.3929 179.9936 59.8198 -59.3661 -67.3318 172.4944 53.3085 60.0902 -60.0837 -179.2695 -31.6976 88.6784 -149.15 -151.1376 -30.7616 91.41 85.9905 -153.6335 -31.4619 76.3768 -45.4981 -164.4164 -173.6258 64.4993 -54.419 -51.9899 -173.8648 67.2169 -70.7011 51.3886 170.6704 -179.2691 -57.1794 62.1023 58.2329 -179.6774 -60.3957 -178.7909 -56.8468 60.2576 -59.2774 62.6666 179.771 58.7052 -179.3507 -62.2463 62.7037 -59.7086 -175.6232 -59.1149 178.4729 62.5582 -175.5933 61.9945 -53.9201 72.6908 -105.2771 -165.1123 16.9198 -48.6186 133.4135 -177.9479 2.0755 0.0881 -179.8885 177.9339 -2.012 -0.0811 179.9731 -2.0471 178.2271 178.2681 -1.4578 0.0311 -179.8226 -179.9921 0.1542 -0.045 179.9284 179.9011 -0.1255 179.9631 -0.1622 -0.1819 179.6927 -179.9565 0.169 0.07 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 727 A 702 A 702 1109 727 96 96 2372.0308037004 49 49 49 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 -0.0620383587 0.000000 7.599494 0.000000 9.629293 4.145907 0.000000 9.131066 2.279735 2.282001 0.000000 11.081627 4.632643 2.295696 2.372534 0.000000 12.687380 6.447794 4.335000 4.351789 2.224281 0.000000 7.809089 1.423882 2.801146 1.507841 3.768658 5.791901 0.000000 9.769092 2.350893 3.688249 1.503518 2.975597 4.498167 2.473778 0.000000 8.940805 1.416714 4.473989 2.312922 4.369072 6.035193 2.285630 1.544584 0.000000 6.759299 2.390735 3.059229 2.533015 4.363553 6.207095 1.529487 3.653909 3.581746 0.000000 8.158371 2.425769 3.001833 2.516234 4.426990 6.620314 1.532988 3.437900 3.026820 2.529938 0.000000 11.206699 3.656435 4.200363 2.539651 3.030835 4.313030 3.663123 1.530765 2.529682 4.978092 4.179130 0.000000 9.869284 3.087914 4.572970 2.527691 3.458385 4.315932 3.439355 1.535017 2.510209 4.172028 4.714812 2.531274 0.000000 6.795592 2.960107 3.807877 3.013494 4.498332 5.904012 2.578208 3.831656 4.003816 1.528214 3.922055 5.284183 3.751312 0.000000 9.830688 3.562040 1.216091 1.354063 1.444985 3.614371 2.464586 2.587396 3.620948 3.072301 3.067080 3.113259 3.427589 3.554297 0.000000 6.070867 4.363061 4.762757 4.469307 5.660795 6.863935 3.943537 5.363757 5.507557 2.554887 5.082891 6.797957 5.163793 1.542037 4.773099 0.000000 4.559281 4.701978 5.781437 5.399049 6.927383 8.292469 4.499297 6.231576 6.016197 3.090619 5.422811 7.714788 6.139499 2.549587 5.875101 1.512189 0.000000 12.322186 5.748313 3.009922 3.509696 1.385163 2.258624 4.859564 3.958629 5.317756 5.570069 5.201835 3.492500 4.566584 5.846851 2.506382 6.972088 8.227746 0.000000 11.393635 5.231313 3.368890 3.168654 1.376497 1.309135 4.560353 3.474837 4.968367 4.919680 5.506222 3.658100 3.330866 4.612101 2.532922 5.640239 7.036356 2.212250 0.000000 4.021637 4.886946 6.810716 6.015691 7.728456 9.021575 5.083943 6.563150 6.147988 3.911562 6.082346 8.088983 6.305894 3.232241 6.720767 2.527912 1.399490 9.075711 7.757923 0.000000 4.023257 5.380931 6.046064 6.049625 7.565331 9.089089 4.986996 7.058836 6.765425 3.545995 5.560902 8.475639 7.199497 3.526305 6.391129 2.538762 1.397336 8.772598 7.845260 2.398005 0.000000 13.222146 6.709285 4.156967 4.498394 2.191907 1.380083 5.934818 4.723462 6.206445 6.537453 6.460051 4.202547 4.952771 6.546081 3.586356 7.587393 8.951073 1.367856 2.142242 9.758606 9.606216 0.000000 2.730015 5.689244 7.884109 7.096983 8.955703 10.351555 5.992853 7.612505 6.981611 4.895923 6.781792 9.121412 7.454014 4.491754 7.860018 3.816575 2.434755 10.281300 9.072937 1.391716 2.783194 11.035367 0.000000 2.729438 6.124021 7.229307 7.127846 8.816056 10.413216 5.911598 8.049468 7.537399 4.607960 6.315084 9.470935 8.232513 4.711609 7.579344 3.825649 2.434806 10.014271 9.150595 2.782949 1.394185 10.901738 2.420837 0.000000 1.761426 6.249668 8.055114 7.582959 9.432520 10.973676 6.349596 8.285215 7.623416 5.176867 6.875967 9.754074 8.331464 5.091539 8.228838 4.309529 2.797855 10.695911 9.688357 2.399071 2.399423 11.546037 1.391987 1.389883 0.000000 9.415752 2.083804 4.682917 2.805813 4.727176 6.513767 2.695389 2.191019 1.097403 4.151846 2.849624 2.591333 3.431376 4.857204 3.949916 6.338924 6.769308 5.457488 5.536596 6.953155 7.361974 6.460704 7.682733 8.059315 8.196744 0.000000 9.048204 2.039779 5.487321 3.252403 5.170052 6.590038 3.219131 2.203287 1.089549 4.320094 4.030747 3.063931 2.587873 4.482524 4.570188 5.928177 6.349384 6.133161 5.569154 6.247076 7.217321 6.883499 7.019957 7.904880 7.803564 1.779329 0.000000 5.808298 2.591582 3.973193 3.433983 5.415487 7.293116 2.112820 4.398616 3.961646 1.093598 2.717761 5.732429 4.942504 2.159125 4.078979 2.792181 2.744715 6.584938 6.003335 3.442694 2.974874 7.598467 4.182250 3.803998 4.322701 4.436378 4.595806 0.000000 7.163921 3.323899 2.480997 2.858799 4.213454 6.083334 2.137972 4.229482 4.378944 1.091919 2.699561 5.381793 4.840594 2.163837 2.903810 2.794242 3.446428 5.303144 4.861789 4.533302 3.608470 6.306811 5.500192 4.761072 5.581565 4.822128 5.228449 1.760195 0.000000 8.540491 3.367698 2.405877 2.831338 4.241122 6.454323 2.169886 4.024112 3.940311 2.782098 1.088138 4.627756 5.284515 4.208198 2.876727 5.208310 5.650285 4.876912 5.408794 6.514827 5.633267 6.180336 7.255393 6.469020 7.222604 3.774084 4.989700 3.094493 2.501247 0.000000 7.370505 2.660889 3.931180 3.441204 5.473449 7.648101 2.144475 4.249189 3.512257 2.750093 1.091611 5.089275 5.423454 4.193304 4.083924 5.179082 5.205994 6.287053 6.492279 5.769978 5.184805 7.537965 6.265856 5.727196 6.235427 3.311660 4.364400 2.482754 3.017927 1.781005 0.000000 9.023131 2.697757 3.474685 2.730953 4.503498 6.665120 2.178271 3.273443 2.785931 3.483392 1.091513 3.665043 4.720904 4.744208 3.335611 6.026884 6.407724 5.092945 5.658179 6.964410 6.613310 6.367396 7.646851 7.326700 7.803807 2.244728 3.784399 3.710130 3.713771 1.769784 1.772337 0.000000 11.898332 4.492460 4.250849 2.956564 2.547485 3.388970 4.319003 2.188973 3.491840 5.470280 4.914261 1.089144 2.745923 5.617834 3.135903 7.062526 8.137688 2.807734 2.974396 8.588452 8.935404 3.265624 9.714039 10.026863 10.370055 3.663156 3.981959 6.345901 5.748865 5.187188 5.899962 4.494730 0.000000 11.332343 3.840564 3.980457 2.709723 3.227700 4.792875 3.648026 2.175786 2.819142 5.067127 3.747215 1.092496 3.483587 5.664321 3.106814 7.160252 8.003067 3.441744 4.176455 8.470680 8.605045 4.392337 9.435141 9.558768 9.931233 2.483202 3.548256 5.757539 5.347041 4.103437 4.681672 3.050997 1.772978 0.000000 11.611724 4.047348 5.268595 3.449520 4.067527 5.082594 4.385185 2.149375 2.705481 5.733577 4.889352 1.093874 2.816146 5.967877 4.178424 7.498393 8.330759 4.466093 4.527488 8.545992 9.154201 5.026031 9.517729 10.074104 10.229066 2.686630 2.876518 6.388580 6.262535 5.476698 5.682445 4.268851 1.763697 1.770797 0.000000 10.583059 4.008349 4.543259 2.889507 2.990710 3.367933 4.072082 2.185813 3.475568 4.669851 5.325504 2.785753 1.087842 4.125332 3.379884 5.419821 6.582442 4.034759 2.509135 6.867586 7.650586 4.167896 8.105582 8.786908 8.974867 4.301813 3.647881 5.569770 5.159012 5.719224 6.138907 5.356230 2.556247 3.765961 3.197070 0.000000 8.937119 2.819925 4.697602 2.727677 3.974899 4.890777 3.261356 2.174749 2.730019 3.644083 4.709630 3.481266 1.090578 2.947857 3.695810 4.277510 5.195126 5.234945 3.777902 5.279079 6.337274 5.652667 6.448343 7.349501 7.383732 3.794700 2.735699 4.335576 4.422468 5.308574 5.270489 4.931310 3.764893 4.321827 3.796070 1.776737 0.000000 10.366411 3.596725 5.581589 3.454221 4.361627 5.001136 4.243764 2.157396 2.748473 5.074661 5.421890 2.765803 1.093468 4.653866 4.416973 6.039298 6.900829 5.321665 4.191165 6.885100 8.005631 5.613163 7.951230 8.949595 8.912018 3.584109 2.419386 5.730581 5.826245 6.100589 6.060239 5.280783 3.046154 3.789266 2.607335 1.757664 1.771648 0.000000 6.646741 2.618272 4.597839 3.278675 4.995153 6.311806 2.801346 3.680528 3.615177 2.153032 4.228411 5.204719 3.390615 1.093750 4.131626 2.168016 2.790365 6.362298 5.030769 2.969530 3.949271 7.015971 4.185874 4.937614 5.019409 4.573600 3.848224 2.500667 3.061112 4.751968 4.407559 4.918375 5.638688 5.699716 5.709465 3.958997 2.428604 4.110670 0.000000 7.853531 3.356718 3.405644 2.686132 3.668829 4.868691 2.835022 3.490375 4.081736 2.159833 4.232468 4.830515 3.247359 1.094473 2.991772 2.155012 3.472303 5.035918 3.598007 4.174597 4.439138 5.600062 5.494433 5.701895 6.130331 4.964102 4.596079 3.063506 2.511686 4.404178 4.743618 4.938199 4.970396 5.301325 5.581875 3.361631 2.583152 4.249442 1.759455 0.000000 6.532840 4.950079 4.418730 4.666923 5.540404 6.736175 4.231315 5.774890 6.067308 2.791207 5.191304 7.103345 5.712196 2.165171 4.668126 1.094707 2.143906 6.757064 5.575099 3.409667 2.634252 7.379746 4.571172 4.022453 4.799541 6.812084 6.628444 3.134446 2.584965 5.085262 5.352274 6.184163 7.280192 7.369947 7.915140 5.835645 4.949837 6.679058 3.066637 2.489193 0.000000 6.527936 5.004633 5.450862 5.031372 5.991661 6.867989 4.729534 5.749848 6.017280 3.484154 5.999284 7.176468 5.256726 2.158527 5.323840 1.095071 2.140669 7.321590 5.715756 2.748123 3.311008 7.758285 4.094973 4.497487 4.795143 6.946495 6.308863 3.798994 3.766070 6.157558 6.159633 6.879633 7.342585 7.673278 7.823316 5.397591 4.310395 6.071407 2.500432 2.429003 1.755507 0.000000 12.512132 5.925568 3.028470 3.786069 2.152645 3.318730 4.966842 4.317396 5.489368 5.790834 4.982592 3.706249 5.206900 6.322689 2.786933 7.466547 8.618145 1.076469 3.235759 9.505955 9.029707 2.244657 10.637141 10.211682 10.947028 5.422876 6.387049 6.724766 5.452398 4.556282 6.058994 4.762415 3.215583 3.327146 4.669997 4.839675 5.887181 5.928518 6.865574 5.639061 7.208879 7.941728 0.000000 10.712907 4.957679 3.677107 3.185653 2.150332 2.131426 4.413113 3.470442 4.860569 4.542231 5.587197 4.034097 2.962294 3.931354 2.842215 4.873418 6.298229 3.239326 1.077640 6.944755 7.222892 3.193365 8.292210 8.530842 8.990402 5.606567 5.350539 5.603634 4.604162 5.593147 6.474260 5.873403 3.522175 4.691062 4.819474 2.144683 3.142886 3.872421 4.289191 2.863414 4.911283 4.814329 4.213844 0.000000 4.869913 4.777353 6.958784 5.898100 7.553684 8.672511 5.154895 6.236757 5.886214 4.153709 6.336526 7.764191 5.755466 3.182030 6.686229 2.725148 2.152763 8.930529 7.439678 1.085291 3.385002 9.508300 2.139935 3.868203 3.379262 6.792683 5.841771 3.883122 4.899848 6.853759 6.143874 7.125428 8.225100 8.271860 8.138976 6.304703 4.684057 6.239532 2.644574 3.978032 3.757400 2.618878 9.450672 6.556384 0.000000 4.871428 5.646637 5.554236 5.959698 7.252742 8.798267 4.982235 7.139069 6.992492 3.518130 5.411883 8.469346 7.396132 3.698726 6.081073 2.743960 2.150591 8.371777 7.602210 3.385066 1.084961 9.227161 3.868119 2.142039 3.379016 7.522837 7.581177 3.115521 3.247439 5.274519 5.125946 6.499099 8.861259 8.515854 9.245779 7.750950 6.627116 8.292310 4.371898 4.461311 2.396950 3.600514 8.575248 7.073934 4.287297 0.000000 14.289990 7.723530 5.093223 5.526636 3.247154 2.150079 6.958982 5.676876 7.144203 7.594612 7.393001 4.975027 5.902174 7.621854 4.605933 8.638900 10.013378 2.202170 3.165974 10.832016 10.648290 1.078624 12.112166 11.948778 12.614381 7.325434 7.796850 8.649339 7.329146 7.072995 8.479760 7.228577 3.987863 5.099276 5.700463 5.089226 6.654534 6.470054 8.089849 6.668250 8.396506 8.788517 2.766377 4.179360 10.574515 10.235950 0.000000 2.863575 6.161031 8.739865 7.746155 9.666491 11.001244 6.668470 8.087521 7.361036 5.713294 7.490448 9.588506 7.830497 5.237399 8.614153 4.684895 3.417246 11.009184 9.731693 2.157880 3.865749 11.729641 1.082578 3.398620 2.149162 8.074033 7.244179 5.007736 6.417853 8.063615 6.950838 8.274881 10.214688 9.957996 9.877088 8.532354 6.813377 8.197517 4.745364 6.206755 5.526568 4.822360 11.391153 8.917064 2.473986 4.950654 12.806591 0.000000 2.864548 6.857845 7.669601 7.794112 9.434296 11.101928 6.536663 8.803130 8.273220 5.270073 6.726804 10.168933 9.105795 5.567501 8.154333 4.696869 3.416582 10.562052 9.857744 3.865508 2.159451 11.504105 3.399358 1.082573 2.147895 8.697984 8.708687 4.439570 5.266257 6.773044 6.070004 7.742585 10.734674 10.162477 10.808343 9.651599 8.271632 9.851552 5.886456 6.528194 4.709470 5.419646 10.676997 9.305505 4.950742 2.475521 12.529681 4.288251 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819459 0.0848090 0.0814076 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= 702 RedAO= T EigKep= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.85D-07 NBFU= 701 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= 713 712 712 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75011777375 -1513.75011777 1 1.508139279457e+03 -8.288423533526e+03 2.894565370953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15219 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= 780000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.99% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.58D+02 6.36D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 5.87D+01 1.08D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.45D-01 5.06D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 2.49D-03 3.99D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 6.05D-06 2.39D-04. 129 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 1.07D-08 1.02D-05. 43 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.43D-11 2.68D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.78D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 910 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.867 -29.907 215.728 -13.768 -6.649 228.296 415.841 -49.126 332.013 -21.455 -21.644 388.830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174529.400S Tue Nov 30 15:15:32 2021 4.85801254e-01 1.35706593e+00 -2.13396473e-01 3.23867178e+02 -2.99066734e+01 2.15728021e+02 -1.37684243e+01 -6.64859493e+00 2.28296106e+02 -1.3546 -0.0002 0.0010 0.0012 1.4495 3.2019 12.6809 18.5310 28.5925 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7501178 3.623E-9 3.329E-6 0.4065233 0.4301292 -1513.3199886 -1513.3190444 -1513.3995276 8.5519574,-15.3026316,6.7506741,11.4897398,3.6655444,-7.2812603 C01 [X(C19H24Cl1N3O2)] 1.234995 0.766807 -0.0998156 -0.2932751 0.3278888 0.0992455 0.3899435 -0.6755728 -0.1659339 0.1306297 -0.1853333 -0.1428478 -0.9557357 0.0169936 0.1913353 -0.0738295 -0.6666692 0.0971544 0.239219 0.0086754 -0.5547262 -0.6865084 -0.1046431 0.4230607 -0.014864 -0.8953716 0.1227875 0.4639141 0.165032 -0.9213047 -0.6411782 0.1702838 0.1936665 -0.0544386 -1.420389 0.2212259 0.1817776 0.184263 -0.6463791 -0.2864943 0.3570313 0.2450501 0.4204965 -1.1314868 -0.4945985 0.3286442 -0.5364273 -0.3797286 -0.3814048 0.1773052 0.0691167 0.1282756 -0.6108546 -0.1716349 0.0765604 -0.2103916 -0.3997803 0.8112904 -0.249711 -0.0629627 -0.0121621 0.8625016 0.0450578 -0.2060216 0.1448033 0.7297338 0.4489219 0.0501413 -0.1390244 0.1640528 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF92/opt-b #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 oxpoconazole CONF92 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 727 A 702 A 702 1109 727 96 96 2372.0308037004 49 49 49 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 -0.0620383587 0.000000 7.599494 0.000000 9.629293 4.145907 0.000000 9.131066 2.279735 2.282001 0.000000 11.081627 4.632643 2.295696 2.372534 0.000000 12.687380 6.447794 4.335000 4.351789 2.224281 0.000000 7.809089 1.423882 2.801146 1.507841 3.768658 5.791901 0.000000 9.769092 2.350893 3.688249 1.503518 2.975597 4.498167 2.473778 0.000000 8.940805 1.416714 4.473989 2.312922 4.369072 6.035193 2.285630 1.544584 0.000000 6.759299 2.390735 3.059229 2.533015 4.363553 6.207095 1.529487 3.653909 3.581746 0.000000 8.158371 2.425769 3.001833 2.516234 4.426990 6.620314 1.532988 3.437900 3.026820 2.529938 0.000000 11.206699 3.656435 4.200363 2.539651 3.030835 4.313030 3.663123 1.530765 2.529682 4.978092 4.179130 0.000000 9.869284 3.087914 4.572970 2.527691 3.458385 4.315932 3.439355 1.535017 2.510209 4.172028 4.714812 2.531274 0.000000 6.795592 2.960107 3.807877 3.013494 4.498332 5.904012 2.578208 3.831656 4.003816 1.528214 3.922055 5.284183 3.751312 0.000000 9.830688 3.562040 1.216091 1.354063 1.444985 3.614371 2.464586 2.587396 3.620948 3.072301 3.067080 3.113259 3.427589 3.554297 0.000000 6.070867 4.363061 4.762757 4.469307 5.660795 6.863935 3.943537 5.363757 5.507557 2.554887 5.082891 6.797957 5.163793 1.542037 4.773099 0.000000 4.559281 4.701978 5.781437 5.399049 6.927383 8.292469 4.499297 6.231576 6.016197 3.090619 5.422811 7.714788 6.139499 2.549587 5.875101 1.512189 0.000000 12.322186 5.748313 3.009922 3.509696 1.385163 2.258624 4.859564 3.958629 5.317756 5.570069 5.201835 3.492500 4.566584 5.846851 2.506382 6.972088 8.227746 0.000000 11.393635 5.231313 3.368890 3.168654 1.376497 1.309135 4.560353 3.474837 4.968367 4.919680 5.506222 3.658100 3.330866 4.612101 2.532922 5.640239 7.036356 2.212250 0.000000 4.021637 4.886946 6.810716 6.015691 7.728456 9.021575 5.083943 6.563150 6.147988 3.911562 6.082346 8.088983 6.305894 3.232241 6.720767 2.527912 1.399490 9.075711 7.757923 0.000000 4.023257 5.380931 6.046064 6.049625 7.565331 9.089089 4.986996 7.058836 6.765425 3.545995 5.560902 8.475639 7.199497 3.526305 6.391129 2.538762 1.397336 8.772598 7.845260 2.398005 0.000000 13.222146 6.709285 4.156967 4.498394 2.191907 1.380083 5.934818 4.723462 6.206445 6.537453 6.460051 4.202547 4.952771 6.546081 3.586356 7.587393 8.951073 1.367856 2.142242 9.758606 9.606216 0.000000 2.730015 5.689244 7.884109 7.096983 8.955703 10.351555 5.992853 7.612505 6.981611 4.895923 6.781792 9.121412 7.454014 4.491754 7.860018 3.816575 2.434755 10.281300 9.072937 1.391716 2.783194 11.035367 0.000000 2.729438 6.124021 7.229307 7.127846 8.816056 10.413216 5.911598 8.049468 7.537399 4.607960 6.315084 9.470935 8.232513 4.711609 7.579344 3.825649 2.434806 10.014271 9.150595 2.782949 1.394185 10.901738 2.420837 0.000000 1.761426 6.249668 8.055114 7.582959 9.432520 10.973676 6.349596 8.285215 7.623416 5.176867 6.875967 9.754074 8.331464 5.091539 8.228838 4.309529 2.797855 10.695911 9.688357 2.399071 2.399423 11.546037 1.391987 1.389883 0.000000 9.415752 2.083804 4.682917 2.805813 4.727176 6.513767 2.695389 2.191019 1.097403 4.151846 2.849624 2.591333 3.431376 4.857204 3.949916 6.338924 6.769308 5.457488 5.536596 6.953155 7.361974 6.460704 7.682733 8.059315 8.196744 0.000000 9.048204 2.039779 5.487321 3.252403 5.170052 6.590038 3.219131 2.203287 1.089549 4.320094 4.030747 3.063931 2.587873 4.482524 4.570188 5.928177 6.349384 6.133161 5.569154 6.247076 7.217321 6.883499 7.019957 7.904880 7.803564 1.779329 0.000000 5.808298 2.591582 3.973193 3.433983 5.415487 7.293116 2.112820 4.398616 3.961646 1.093598 2.717761 5.732429 4.942504 2.159125 4.078979 2.792181 2.744715 6.584938 6.003335 3.442694 2.974874 7.598467 4.182250 3.803998 4.322701 4.436378 4.595806 0.000000 7.163921 3.323899 2.480997 2.858799 4.213454 6.083334 2.137972 4.229482 4.378944 1.091919 2.699561 5.381793 4.840594 2.163837 2.903810 2.794242 3.446428 5.303144 4.861789 4.533302 3.608470 6.306811 5.500192 4.761072 5.581565 4.822128 5.228449 1.760195 0.000000 8.540491 3.367698 2.405877 2.831338 4.241122 6.454323 2.169886 4.024112 3.940311 2.782098 1.088138 4.627756 5.284515 4.208198 2.876727 5.208310 5.650285 4.876912 5.408794 6.514827 5.633267 6.180336 7.255393 6.469020 7.222604 3.774084 4.989700 3.094493 2.501247 0.000000 7.370505 2.660889 3.931180 3.441204 5.473449 7.648101 2.144475 4.249189 3.512257 2.750093 1.091611 5.089275 5.423454 4.193304 4.083924 5.179082 5.205994 6.287053 6.492279 5.769978 5.184805 7.537965 6.265856 5.727196 6.235427 3.311660 4.364400 2.482754 3.017927 1.781005 0.000000 9.023131 2.697757 3.474685 2.730953 4.503498 6.665120 2.178271 3.273443 2.785931 3.483392 1.091513 3.665043 4.720904 4.744208 3.335611 6.026884 6.407724 5.092945 5.658179 6.964410 6.613310 6.367396 7.646851 7.326700 7.803807 2.244728 3.784399 3.710130 3.713771 1.769784 1.772337 0.000000 11.898332 4.492460 4.250849 2.956564 2.547485 3.388970 4.319003 2.188973 3.491840 5.470280 4.914261 1.089144 2.745923 5.617834 3.135903 7.062526 8.137688 2.807734 2.974396 8.588452 8.935404 3.265624 9.714039 10.026863 10.370055 3.663156 3.981959 6.345901 5.748865 5.187188 5.899962 4.494730 0.000000 11.332343 3.840564 3.980457 2.709723 3.227700 4.792875 3.648026 2.175786 2.819142 5.067127 3.747215 1.092496 3.483587 5.664321 3.106814 7.160252 8.003067 3.441744 4.176455 8.470680 8.605045 4.392337 9.435141 9.558768 9.931233 2.483202 3.548256 5.757539 5.347041 4.103437 4.681672 3.050997 1.772978 0.000000 11.611724 4.047348 5.268595 3.449520 4.067527 5.082594 4.385185 2.149375 2.705481 5.733577 4.889352 1.093874 2.816146 5.967877 4.178424 7.498393 8.330759 4.466093 4.527488 8.545992 9.154201 5.026031 9.517729 10.074104 10.229066 2.686630 2.876518 6.388580 6.262535 5.476698 5.682445 4.268851 1.763697 1.770797 0.000000 10.583059 4.008349 4.543259 2.889507 2.990710 3.367933 4.072082 2.185813 3.475568 4.669851 5.325504 2.785753 1.087842 4.125332 3.379884 5.419821 6.582442 4.034759 2.509135 6.867586 7.650586 4.167896 8.105582 8.786908 8.974867 4.301813 3.647881 5.569770 5.159012 5.719224 6.138907 5.356230 2.556247 3.765961 3.197070 0.000000 8.937119 2.819925 4.697602 2.727677 3.974899 4.890777 3.261356 2.174749 2.730019 3.644083 4.709630 3.481266 1.090578 2.947857 3.695810 4.277510 5.195126 5.234945 3.777902 5.279079 6.337274 5.652667 6.448343 7.349501 7.383732 3.794700 2.735699 4.335576 4.422468 5.308574 5.270489 4.931310 3.764893 4.321827 3.796070 1.776737 0.000000 10.366411 3.596725 5.581589 3.454221 4.361627 5.001136 4.243764 2.157396 2.748473 5.074661 5.421890 2.765803 1.093468 4.653866 4.416973 6.039298 6.900829 5.321665 4.191165 6.885100 8.005631 5.613163 7.951230 8.949595 8.912018 3.584109 2.419386 5.730581 5.826245 6.100589 6.060239 5.280783 3.046154 3.789266 2.607335 1.757664 1.771648 0.000000 6.646741 2.618272 4.597839 3.278675 4.995153 6.311806 2.801346 3.680528 3.615177 2.153032 4.228411 5.204719 3.390615 1.093750 4.131626 2.168016 2.790365 6.362298 5.030769 2.969530 3.949271 7.015971 4.185874 4.937614 5.019409 4.573600 3.848224 2.500667 3.061112 4.751968 4.407559 4.918375 5.638688 5.699716 5.709465 3.958997 2.428604 4.110670 0.000000 7.853531 3.356718 3.405644 2.686132 3.668829 4.868691 2.835022 3.490375 4.081736 2.159833 4.232468 4.830515 3.247359 1.094473 2.991772 2.155012 3.472303 5.035918 3.598007 4.174597 4.439138 5.600062 5.494433 5.701895 6.130331 4.964102 4.596079 3.063506 2.511686 4.404178 4.743618 4.938199 4.970396 5.301325 5.581875 3.361631 2.583152 4.249442 1.759455 0.000000 6.532840 4.950079 4.418730 4.666923 5.540404 6.736175 4.231315 5.774890 6.067308 2.791207 5.191304 7.103345 5.712196 2.165171 4.668126 1.094707 2.143906 6.757064 5.575099 3.409667 2.634252 7.379746 4.571172 4.022453 4.799541 6.812084 6.628444 3.134446 2.584965 5.085262 5.352274 6.184163 7.280192 7.369947 7.915140 5.835645 4.949837 6.679058 3.066637 2.489193 0.000000 6.527936 5.004633 5.450862 5.031372 5.991661 6.867989 4.729534 5.749848 6.017280 3.484154 5.999284 7.176468 5.256726 2.158527 5.323840 1.095071 2.140669 7.321590 5.715756 2.748123 3.311008 7.758285 4.094973 4.497487 4.795143 6.946495 6.308863 3.798994 3.766070 6.157558 6.159633 6.879633 7.342585 7.673278 7.823316 5.397591 4.310395 6.071407 2.500432 2.429003 1.755507 0.000000 12.512132 5.925568 3.028470 3.786069 2.152645 3.318730 4.966842 4.317396 5.489368 5.790834 4.982592 3.706249 5.206900 6.322689 2.786933 7.466547 8.618145 1.076469 3.235759 9.505955 9.029707 2.244657 10.637141 10.211682 10.947028 5.422876 6.387049 6.724766 5.452398 4.556282 6.058994 4.762415 3.215583 3.327146 4.669997 4.839675 5.887181 5.928518 6.865574 5.639061 7.208879 7.941728 0.000000 10.712907 4.957679 3.677107 3.185653 2.150332 2.131426 4.413113 3.470442 4.860569 4.542231 5.587197 4.034097 2.962294 3.931354 2.842215 4.873418 6.298229 3.239326 1.077640 6.944755 7.222892 3.193365 8.292210 8.530842 8.990402 5.606567 5.350539 5.603634 4.604162 5.593147 6.474260 5.873403 3.522175 4.691062 4.819474 2.144683 3.142886 3.872421 4.289191 2.863414 4.911283 4.814329 4.213844 0.000000 4.869913 4.777353 6.958784 5.898100 7.553684 8.672511 5.154895 6.236757 5.886214 4.153709 6.336526 7.764191 5.755466 3.182030 6.686229 2.725148 2.152763 8.930529 7.439678 1.085291 3.385002 9.508300 2.139935 3.868203 3.379262 6.792683 5.841771 3.883122 4.899848 6.853759 6.143874 7.125428 8.225100 8.271860 8.138976 6.304703 4.684057 6.239532 2.644574 3.978032 3.757400 2.618878 9.450672 6.556384 0.000000 4.871428 5.646637 5.554236 5.959698 7.252742 8.798267 4.982235 7.139069 6.992492 3.518130 5.411883 8.469346 7.396132 3.698726 6.081073 2.743960 2.150591 8.371777 7.602210 3.385066 1.084961 9.227161 3.868119 2.142039 3.379016 7.522837 7.581177 3.115521 3.247439 5.274519 5.125946 6.499099 8.861259 8.515854 9.245779 7.750950 6.627116 8.292310 4.371898 4.461311 2.396950 3.600514 8.575248 7.073934 4.287297 0.000000 14.289990 7.723530 5.093223 5.526636 3.247154 2.150079 6.958982 5.676876 7.144203 7.594612 7.393001 4.975027 5.902174 7.621854 4.605933 8.638900 10.013378 2.202170 3.165974 10.832016 10.648290 1.078624 12.112166 11.948778 12.614381 7.325434 7.796850 8.649339 7.329146 7.072995 8.479760 7.228577 3.987863 5.099276 5.700463 5.089226 6.654534 6.470054 8.089849 6.668250 8.396506 8.788517 2.766377 4.179360 10.574515 10.235950 0.000000 2.863575 6.161031 8.739865 7.746155 9.666491 11.001244 6.668470 8.087521 7.361036 5.713294 7.490448 9.588506 7.830497 5.237399 8.614153 4.684895 3.417246 11.009184 9.731693 2.157880 3.865749 11.729641 1.082578 3.398620 2.149162 8.074033 7.244179 5.007736 6.417853 8.063615 6.950838 8.274881 10.214688 9.957996 9.877088 8.532354 6.813377 8.197517 4.745364 6.206755 5.526568 4.822360 11.391153 8.917064 2.473986 4.950654 12.806591 0.000000 2.864548 6.857845 7.669601 7.794112 9.434296 11.101928 6.536663 8.803130 8.273220 5.270073 6.726804 10.168933 9.105795 5.567501 8.154333 4.696869 3.416582 10.562052 9.857744 3.865508 2.159451 11.504105 3.399358 1.082573 2.147895 8.697984 8.708687 4.439570 5.266257 6.773044 6.070004 7.742585 10.734674 10.162477 10.808343 9.651599 8.271632 9.851552 5.886456 6.528194 4.709470 5.419646 10.676997 9.305505 4.950742 2.475521 12.529681 4.288251 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819459 0.0848090 0.0814076 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= 702 RedAO= T EigKep= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.85D-07 NBFU= 701 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= 713 712 712 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75011777373 -1513.75011777 1 1.508139281569e+03 -8.288423537147e+03 2.894565372463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1064.800S Tue Nov 30 15:16:18 2021 GINC-CIBELES2-329 PAULAPLA 30-Nov-2021 0 Wavefunction oxpoconazole CONF92 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7501178 RMSD=6.634e-09 Dipole=1.2349971,0.7668076,-0.0998164 Quadrupole=8.5519685,-15.3026476,6.7506791,11.4897514,3.6655566,-7.2812682 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.1785267614 4.7800149059 0.7462957479 0 1.5864097723 1.3754623373 0.1162423188 0 1.1171066022 -2.4509274258 1.6417061661 0 1.9798523288 -0.8664061245 0.2443905687 0 2.5103642918 -3.1614574403 -0.0388296946 0 2.9283149622 -4.6944544191 -1.5953202028 0 1.1757245081 0.2425167669 0.8746704568 0 3.0492820294 -0.2990073418 -0.6472066016 0 2.949081472 1.1817774803 -0.219449958 0 -0.3322503551 0.068512543 0.6874169065 0 1.5374401396 0.4352485485 2.3518531374 0 4.4470266086 -0.8520125289 -0.357831218 0 2.6994101945 -0.4187741346 -2.1370133342 0 -0.7789747493 -0.1773513398 -0.7532169128 0 1.8119144332 -2.1318323958 0.6960327347 0 -2.3091853708 -0.3152568431 -0.8848104269 0 -3.056248708 0.9375205455 -0.4858616257 0 3.3978873136 -4.0648267436 0.5223325972 0 2.2460134362 -3.6137715211 -1.3117295872 0 -3.036069829 2.0682145357 -1.3102989199 0 -3.7480789395 1.0196984718 0.7254039727 0 3.6605566148 -4.9790326555 -0.4606544755 0 -3.6810125301 3.2457615519 -0.9438217118 0 -4.4010783768 2.189308484 1.11186834 0 -4.3591505592 3.2950374878 0.2708091288 0 3.6041624232 1.3875640014 0.6365952487 0 3.2013928205 1.8655517449 -1.0293323286 0 -0.7929908812 0.985140865 1.0661879893 0 -0.6621901107 -0.7502285454 1.3301374272 0 1.2263305218 -0.4271047027 2.9380297196 0 1.0286941439 1.3291229236 2.7176145504 0 2.6130173152 0.571701923 2.4780085701 0 4.5811828018 -1.8592435929 -0.7499046018 0 4.6482345408 -0.8640827652 0.7159088914 0 5.1882514667 -0.2055905662 -0.8366670643 0 2.7446501316 -1.4500547676 -2.4802547526 0 1.7046455698 -0.0170483626 -2.3330255181 0 3.4244573334 0.1525135035 -2.7231950433 0 -0.4308302466 0.6450816077 -1.3846349829 0 -0.3146968517 -1.0925149645 -1.1337329545 0 -2.6492740745 -1.1565613774 -0.2724955448 0 -2.550877189 -0.5664520811 -1.9229178099 0 3.7416970962 -3.9582962614 1.5368435344 0 1.5233812426 -3.1311167279 -1.9490321067 0 -2.5074501984 2.030614773 -2.2574016019 0 -3.7797711734 0.1573743384 1.3830766187 0 4.3280719749 -5.825246883 -0.4185334116 0 -3.6620736697 4.1142973274 -1.5897802741 0 -4.9352463705 2.2419887679 2.0520037796 Gaussian 16 30-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF92/opt-b #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 oxpoconazole CONF92 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 727 A 702 A 702 1109 727 96 96 2372.0308037004 49 49 49 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 -0.0620383587 0.000000 7.599494 0.000000 9.629293 4.145907 0.000000 9.131066 2.279735 2.282001 0.000000 11.081627 4.632643 2.295696 2.372534 0.000000 12.687380 6.447794 4.335000 4.351789 2.224281 0.000000 7.809089 1.423882 2.801146 1.507841 3.768658 5.791901 0.000000 9.769092 2.350893 3.688249 1.503518 2.975597 4.498167 2.473778 0.000000 8.940805 1.416714 4.473989 2.312922 4.369072 6.035193 2.285630 1.544584 0.000000 6.759299 2.390735 3.059229 2.533015 4.363553 6.207095 1.529487 3.653909 3.581746 0.000000 8.158371 2.425769 3.001833 2.516234 4.426990 6.620314 1.532988 3.437900 3.026820 2.529938 0.000000 11.206699 3.656435 4.200363 2.539651 3.030835 4.313030 3.663123 1.530765 2.529682 4.978092 4.179130 0.000000 9.869284 3.087914 4.572970 2.527691 3.458385 4.315932 3.439355 1.535017 2.510209 4.172028 4.714812 2.531274 0.000000 6.795592 2.960107 3.807877 3.013494 4.498332 5.904012 2.578208 3.831656 4.003816 1.528214 3.922055 5.284183 3.751312 0.000000 9.830688 3.562040 1.216091 1.354063 1.444985 3.614371 2.464586 2.587396 3.620948 3.072301 3.067080 3.113259 3.427589 3.554297 0.000000 6.070867 4.363061 4.762757 4.469307 5.660795 6.863935 3.943537 5.363757 5.507557 2.554887 5.082891 6.797957 5.163793 1.542037 4.773099 0.000000 4.559281 4.701978 5.781437 5.399049 6.927383 8.292469 4.499297 6.231576 6.016197 3.090619 5.422811 7.714788 6.139499 2.549587 5.875101 1.512189 0.000000 12.322186 5.748313 3.009922 3.509696 1.385163 2.258624 4.859564 3.958629 5.317756 5.570069 5.201835 3.492500 4.566584 5.846851 2.506382 6.972088 8.227746 0.000000 11.393635 5.231313 3.368890 3.168654 1.376497 1.309135 4.560353 3.474837 4.968367 4.919680 5.506222 3.658100 3.330866 4.612101 2.532922 5.640239 7.036356 2.212250 0.000000 4.021637 4.886946 6.810716 6.015691 7.728456 9.021575 5.083943 6.563150 6.147988 3.911562 6.082346 8.088983 6.305894 3.232241 6.720767 2.527912 1.399490 9.075711 7.757923 0.000000 4.023257 5.380931 6.046064 6.049625 7.565331 9.089089 4.986996 7.058836 6.765425 3.545995 5.560902 8.475639 7.199497 3.526305 6.391129 2.538762 1.397336 8.772598 7.845260 2.398005 0.000000 13.222146 6.709285 4.156967 4.498394 2.191907 1.380083 5.934818 4.723462 6.206445 6.537453 6.460051 4.202547 4.952771 6.546081 3.586356 7.587393 8.951073 1.367856 2.142242 9.758606 9.606216 0.000000 2.730015 5.689244 7.884109 7.096983 8.955703 10.351555 5.992853 7.612505 6.981611 4.895923 6.781792 9.121412 7.454014 4.491754 7.860018 3.816575 2.434755 10.281300 9.072937 1.391716 2.783194 11.035367 0.000000 2.729438 6.124021 7.229307 7.127846 8.816056 10.413216 5.911598 8.049468 7.537399 4.607960 6.315084 9.470935 8.232513 4.711609 7.579344 3.825649 2.434806 10.014271 9.150595 2.782949 1.394185 10.901738 2.420837 0.000000 1.761426 6.249668 8.055114 7.582959 9.432520 10.973676 6.349596 8.285215 7.623416 5.176867 6.875967 9.754074 8.331464 5.091539 8.228838 4.309529 2.797855 10.695911 9.688357 2.399071 2.399423 11.546037 1.391987 1.389883 0.000000 9.415752 2.083804 4.682917 2.805813 4.727176 6.513767 2.695389 2.191019 1.097403 4.151846 2.849624 2.591333 3.431376 4.857204 3.949916 6.338924 6.769308 5.457488 5.536596 6.953155 7.361974 6.460704 7.682733 8.059315 8.196744 0.000000 9.048204 2.039779 5.487321 3.252403 5.170052 6.590038 3.219131 2.203287 1.089549 4.320094 4.030747 3.063931 2.587873 4.482524 4.570188 5.928177 6.349384 6.133161 5.569154 6.247076 7.217321 6.883499 7.019957 7.904880 7.803564 1.779329 0.000000 5.808298 2.591582 3.973193 3.433983 5.415487 7.293116 2.112820 4.398616 3.961646 1.093598 2.717761 5.732429 4.942504 2.159125 4.078979 2.792181 2.744715 6.584938 6.003335 3.442694 2.974874 7.598467 4.182250 3.803998 4.322701 4.436378 4.595806 0.000000 7.163921 3.323899 2.480997 2.858799 4.213454 6.083334 2.137972 4.229482 4.378944 1.091919 2.699561 5.381793 4.840594 2.163837 2.903810 2.794242 3.446428 5.303144 4.861789 4.533302 3.608470 6.306811 5.500192 4.761072 5.581565 4.822128 5.228449 1.760195 0.000000 8.540491 3.367698 2.405877 2.831338 4.241122 6.454323 2.169886 4.024112 3.940311 2.782098 1.088138 4.627756 5.284515 4.208198 2.876727 5.208310 5.650285 4.876912 5.408794 6.514827 5.633267 6.180336 7.255393 6.469020 7.222604 3.774084 4.989700 3.094493 2.501247 0.000000 7.370505 2.660889 3.931180 3.441204 5.473449 7.648101 2.144475 4.249189 3.512257 2.750093 1.091611 5.089275 5.423454 4.193304 4.083924 5.179082 5.205994 6.287053 6.492279 5.769978 5.184805 7.537965 6.265856 5.727196 6.235427 3.311660 4.364400 2.482754 3.017927 1.781005 0.000000 9.023131 2.697757 3.474685 2.730953 4.503498 6.665120 2.178271 3.273443 2.785931 3.483392 1.091513 3.665043 4.720904 4.744208 3.335611 6.026884 6.407724 5.092945 5.658179 6.964410 6.613310 6.367396 7.646851 7.326700 7.803807 2.244728 3.784399 3.710130 3.713771 1.769784 1.772337 0.000000 11.898332 4.492460 4.250849 2.956564 2.547485 3.388970 4.319003 2.188973 3.491840 5.470280 4.914261 1.089144 2.745923 5.617834 3.135903 7.062526 8.137688 2.807734 2.974396 8.588452 8.935404 3.265624 9.714039 10.026863 10.370055 3.663156 3.981959 6.345901 5.748865 5.187188 5.899962 4.494730 0.000000 11.332343 3.840564 3.980457 2.709723 3.227700 4.792875 3.648026 2.175786 2.819142 5.067127 3.747215 1.092496 3.483587 5.664321 3.106814 7.160252 8.003067 3.441744 4.176455 8.470680 8.605045 4.392337 9.435141 9.558768 9.931233 2.483202 3.548256 5.757539 5.347041 4.103437 4.681672 3.050997 1.772978 0.000000 11.611724 4.047348 5.268595 3.449520 4.067527 5.082594 4.385185 2.149375 2.705481 5.733577 4.889352 1.093874 2.816146 5.967877 4.178424 7.498393 8.330759 4.466093 4.527488 8.545992 9.154201 5.026031 9.517729 10.074104 10.229066 2.686630 2.876518 6.388580 6.262535 5.476698 5.682445 4.268851 1.763697 1.770797 0.000000 10.583059 4.008349 4.543259 2.889507 2.990710 3.367933 4.072082 2.185813 3.475568 4.669851 5.325504 2.785753 1.087842 4.125332 3.379884 5.419821 6.582442 4.034759 2.509135 6.867586 7.650586 4.167896 8.105582 8.786908 8.974867 4.301813 3.647881 5.569770 5.159012 5.719224 6.138907 5.356230 2.556247 3.765961 3.197070 0.000000 8.937119 2.819925 4.697602 2.727677 3.974899 4.890777 3.261356 2.174749 2.730019 3.644083 4.709630 3.481266 1.090578 2.947857 3.695810 4.277510 5.195126 5.234945 3.777902 5.279079 6.337274 5.652667 6.448343 7.349501 7.383732 3.794700 2.735699 4.335576 4.422468 5.308574 5.270489 4.931310 3.764893 4.321827 3.796070 1.776737 0.000000 10.366411 3.596725 5.581589 3.454221 4.361627 5.001136 4.243764 2.157396 2.748473 5.074661 5.421890 2.765803 1.093468 4.653866 4.416973 6.039298 6.900829 5.321665 4.191165 6.885100 8.005631 5.613163 7.951230 8.949595 8.912018 3.584109 2.419386 5.730581 5.826245 6.100589 6.060239 5.280783 3.046154 3.789266 2.607335 1.757664 1.771648 0.000000 6.646741 2.618272 4.597839 3.278675 4.995153 6.311806 2.801346 3.680528 3.615177 2.153032 4.228411 5.204719 3.390615 1.093750 4.131626 2.168016 2.790365 6.362298 5.030769 2.969530 3.949271 7.015971 4.185874 4.937614 5.019409 4.573600 3.848224 2.500667 3.061112 4.751968 4.407559 4.918375 5.638688 5.699716 5.709465 3.958997 2.428604 4.110670 0.000000 7.853531 3.356718 3.405644 2.686132 3.668829 4.868691 2.835022 3.490375 4.081736 2.159833 4.232468 4.830515 3.247359 1.094473 2.991772 2.155012 3.472303 5.035918 3.598007 4.174597 4.439138 5.600062 5.494433 5.701895 6.130331 4.964102 4.596079 3.063506 2.511686 4.404178 4.743618 4.938199 4.970396 5.301325 5.581875 3.361631 2.583152 4.249442 1.759455 0.000000 6.532840 4.950079 4.418730 4.666923 5.540404 6.736175 4.231315 5.774890 6.067308 2.791207 5.191304 7.103345 5.712196 2.165171 4.668126 1.094707 2.143906 6.757064 5.575099 3.409667 2.634252 7.379746 4.571172 4.022453 4.799541 6.812084 6.628444 3.134446 2.584965 5.085262 5.352274 6.184163 7.280192 7.369947 7.915140 5.835645 4.949837 6.679058 3.066637 2.489193 0.000000 6.527936 5.004633 5.450862 5.031372 5.991661 6.867989 4.729534 5.749848 6.017280 3.484154 5.999284 7.176468 5.256726 2.158527 5.323840 1.095071 2.140669 7.321590 5.715756 2.748123 3.311008 7.758285 4.094973 4.497487 4.795143 6.946495 6.308863 3.798994 3.766070 6.157558 6.159633 6.879633 7.342585 7.673278 7.823316 5.397591 4.310395 6.071407 2.500432 2.429003 1.755507 0.000000 12.512132 5.925568 3.028470 3.786069 2.152645 3.318730 4.966842 4.317396 5.489368 5.790834 4.982592 3.706249 5.206900 6.322689 2.786933 7.466547 8.618145 1.076469 3.235759 9.505955 9.029707 2.244657 10.637141 10.211682 10.947028 5.422876 6.387049 6.724766 5.452398 4.556282 6.058994 4.762415 3.215583 3.327146 4.669997 4.839675 5.887181 5.928518 6.865574 5.639061 7.208879 7.941728 0.000000 10.712907 4.957679 3.677107 3.185653 2.150332 2.131426 4.413113 3.470442 4.860569 4.542231 5.587197 4.034097 2.962294 3.931354 2.842215 4.873418 6.298229 3.239326 1.077640 6.944755 7.222892 3.193365 8.292210 8.530842 8.990402 5.606567 5.350539 5.603634 4.604162 5.593147 6.474260 5.873403 3.522175 4.691062 4.819474 2.144683 3.142886 3.872421 4.289191 2.863414 4.911283 4.814329 4.213844 0.000000 4.869913 4.777353 6.958784 5.898100 7.553684 8.672511 5.154895 6.236757 5.886214 4.153709 6.336526 7.764191 5.755466 3.182030 6.686229 2.725148 2.152763 8.930529 7.439678 1.085291 3.385002 9.508300 2.139935 3.868203 3.379262 6.792683 5.841771 3.883122 4.899848 6.853759 6.143874 7.125428 8.225100 8.271860 8.138976 6.304703 4.684057 6.239532 2.644574 3.978032 3.757400 2.618878 9.450672 6.556384 0.000000 4.871428 5.646637 5.554236 5.959698 7.252742 8.798267 4.982235 7.139069 6.992492 3.518130 5.411883 8.469346 7.396132 3.698726 6.081073 2.743960 2.150591 8.371777 7.602210 3.385066 1.084961 9.227161 3.868119 2.142039 3.379016 7.522837 7.581177 3.115521 3.247439 5.274519 5.125946 6.499099 8.861259 8.515854 9.245779 7.750950 6.627116 8.292310 4.371898 4.461311 2.396950 3.600514 8.575248 7.073934 4.287297 0.000000 14.289990 7.723530 5.093223 5.526636 3.247154 2.150079 6.958982 5.676876 7.144203 7.594612 7.393001 4.975027 5.902174 7.621854 4.605933 8.638900 10.013378 2.202170 3.165974 10.832016 10.648290 1.078624 12.112166 11.948778 12.614381 7.325434 7.796850 8.649339 7.329146 7.072995 8.479760 7.228577 3.987863 5.099276 5.700463 5.089226 6.654534 6.470054 8.089849 6.668250 8.396506 8.788517 2.766377 4.179360 10.574515 10.235950 0.000000 2.863575 6.161031 8.739865 7.746155 9.666491 11.001244 6.668470 8.087521 7.361036 5.713294 7.490448 9.588506 7.830497 5.237399 8.614153 4.684895 3.417246 11.009184 9.731693 2.157880 3.865749 11.729641 1.082578 3.398620 2.149162 8.074033 7.244179 5.007736 6.417853 8.063615 6.950838 8.274881 10.214688 9.957996 9.877088 8.532354 6.813377 8.197517 4.745364 6.206755 5.526568 4.822360 11.391153 8.917064 2.473986 4.950654 12.806591 0.000000 2.864548 6.857845 7.669601 7.794112 9.434296 11.101928 6.536663 8.803130 8.273220 5.270073 6.726804 10.168933 9.105795 5.567501 8.154333 4.696869 3.416582 10.562052 9.857744 3.865508 2.159451 11.504105 3.399358 1.082573 2.147895 8.697984 8.708687 4.439570 5.266257 6.773044 6.070004 7.742585 10.734674 10.162477 10.808343 9.651599 8.271632 9.851552 5.886456 6.528194 4.709470 5.419646 10.676997 9.305505 4.950742 2.475521 12.529681 4.288251 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819459 0.0848090 0.0814076 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= 702 RedAO= T EigKep= 1.46D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.85D-07 NBFU= 701 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= 713 712 712 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75011777373 -1513.75011777 1 1.508139281569e+03 -8.288423537147e+03 2.894565372463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0526 245.39 0.0064 0.000 94 97 -0.14679 94 98 0.30238 95 97 0.55447 95 98 0.24161 -1513.56443687 2 Singlet-A 5.2914 234.31 0.0136 0.000 96 97 -0.22198 96 98 0.12185 96 99 0.62350 96 103 -0.11882 3 Singlet-A 5.5396 223.81 0.0004 0.000 89 99 0.18055 90 99 0.12373 92 97 -0.12581 92 99 0.49713 93 99 -0.30234 4 Singlet-A 5.5664 222.74 0.1813 0.000 94 97 -0.23397 95 97 -0.27478 95 98 0.57825 5 Singlet-A 5.5949 221.60 0.0002 0.000 96 97 0.66399 96 99 0.23204 6 Singlet-A 5.6541 219.28 0.0006 0.000 96 98 0.68179 96 99 -0.10874 7 Singlet-A 5.7019 217.45 0.0023 0.000 95 99 0.69384 8 Singlet-A 5.8081 213.47 0.0035 0.000 95 100 0.37667 95 101 0.45401 95 102 -0.25996 95 105 -0.19666 9 Singlet-A 5.8564 211.71 0.0090 0.000 96 98 0.10486 96 100 0.63526 96 101 -0.19028 96 104 0.16242 10 Singlet-A 6.0588 204.64 0.0135 0.000 89 99 -0.10843 90 99 -0.23947 91 99 0.36461 92 99 0.21409 92 101 -0.10692 92 102 -0.12417 92 103 0.19908 96 101 -0.23344 96 102 -0.12346 96 103 0.17535 PT66238.500S Tue Nov 30 16:02:19 2021 GINC-CIBELES2-329 PAULAPLA 30-Nov-2021 0 Electronic spectrum oxpoconazole CONF92 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7501178 RMSD=6.802e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.1785267614 4.7800149059 0.7462957479 0 1.5864097723 1.3754623373 0.1162423188 0 1.1171066022 -2.4509274258 1.6417061661 0 1.9798523288 -0.8664061245 0.2443905687 0 2.5103642918 -3.1614574403 -0.0388296946 0 2.9283149622 -4.6944544191 -1.5953202028 0 1.1757245081 0.2425167669 0.8746704568 0 3.0492820294 -0.2990073418 -0.6472066016 0 2.949081472 1.1817774803 -0.219449958 0 -0.3322503551 0.068512543 0.6874169065 0 1.5374401396 0.4352485485 2.3518531374 0 4.4470266086 -0.8520125289 -0.357831218 0 2.6994101945 -0.4187741346 -2.1370133342 0 -0.7789747493 -0.1773513398 -0.7532169128 0 1.8119144332 -2.1318323958 0.6960327347 0 -2.3091853708 -0.3152568431 -0.8848104269 0 -3.056248708 0.9375205455 -0.4858616257 0 3.3978873136 -4.0648267436 0.5223325972 0 2.2460134362 -3.6137715211 -1.3117295872 0 -3.036069829 2.0682145357 -1.3102989199 0 -3.7480789395 1.0196984718 0.7254039727 0 3.6605566148 -4.9790326555 -0.4606544755 0 -3.6810125301 3.2457615519 -0.9438217118 0 -4.4010783768 2.189308484 1.11186834 0 -4.3591505592 3.2950374878 0.2708091288 0 3.6041624232 1.3875640014 0.6365952487 0 3.2013928205 1.8655517449 -1.0293323286 0 -0.7929908812 0.985140865 1.0661879893 0 -0.6621901107 -0.7502285454 1.3301374272 0 1.2263305218 -0.4271047027 2.9380297196 0 1.0286941439 1.3291229236 2.7176145504 0 2.6130173152 0.571701923 2.4780085701 0 4.5811828018 -1.8592435929 -0.7499046018 0 4.6482345408 -0.8640827652 0.7159088914 0 5.1882514667 -0.2055905662 -0.8366670643 0 2.7446501316 -1.4500547676 -2.4802547526 0 1.7046455698 -0.0170483626 -2.3330255181 0 3.4244573334 0.1525135035 -2.7231950433 0 -0.4308302466 0.6450816077 -1.3846349829 0 -0.3146968517 -1.0925149645 -1.1337329545 0 -2.6492740745 -1.1565613774 -0.2724955448 0 -2.550877189 -0.5664520811 -1.9229178099 0 3.7416970962 -3.9582962614 1.5368435344 0 1.5233812426 -3.1311167279 -1.9490321067 0 -2.5074501984 2.030614773 -2.2574016019 0 -3.7797711734 0.1573743384 1.3830766187 0 4.3280719749 -5.825246883 -0.4185334116 0 -3.6620736697 4.1142973274 -1.5897802741 0 -4.9352463705 2.2419887679 2.0520037796 Gaussian 16 30-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF92/opt-b #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 oxpoconazole CONF92 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 1349 A 1199 A 1199 1731 1349 96 96 2372.0308037004 49 49 49 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 -0.0620383587 0.000000 7.599494 0.000000 9.629293 4.145907 0.000000 9.131066 2.279735 2.282001 0.000000 11.081627 4.632643 2.295696 2.372534 0.000000 12.687380 6.447794 4.335000 4.351789 2.224281 0.000000 7.809089 1.423882 2.801146 1.507841 3.768658 5.791901 0.000000 9.769092 2.350893 3.688249 1.503518 2.975597 4.498167 2.473778 0.000000 8.940805 1.416714 4.473989 2.312922 4.369072 6.035193 2.285630 1.544584 0.000000 6.759299 2.390735 3.059229 2.533015 4.363553 6.207095 1.529487 3.653909 3.581746 0.000000 8.158371 2.425769 3.001833 2.516234 4.426990 6.620314 1.532988 3.437900 3.026820 2.529938 0.000000 11.206699 3.656435 4.200363 2.539651 3.030835 4.313030 3.663123 1.530765 2.529682 4.978092 4.179130 0.000000 9.869284 3.087914 4.572970 2.527691 3.458385 4.315932 3.439355 1.535017 2.510209 4.172028 4.714812 2.531274 0.000000 6.795592 2.960107 3.807877 3.013494 4.498332 5.904012 2.578208 3.831656 4.003816 1.528214 3.922055 5.284183 3.751312 0.000000 9.830688 3.562040 1.216091 1.354063 1.444985 3.614371 2.464586 2.587396 3.620948 3.072301 3.067080 3.113259 3.427589 3.554297 0.000000 6.070867 4.363061 4.762757 4.469307 5.660795 6.863935 3.943537 5.363757 5.507557 2.554887 5.082891 6.797957 5.163793 1.542037 4.773099 0.000000 4.559281 4.701978 5.781437 5.399049 6.927383 8.292469 4.499297 6.231576 6.016197 3.090619 5.422811 7.714788 6.139499 2.549587 5.875101 1.512189 0.000000 12.322186 5.748313 3.009922 3.509696 1.385163 2.258624 4.859564 3.958629 5.317756 5.570069 5.201835 3.492500 4.566584 5.846851 2.506382 6.972088 8.227746 0.000000 11.393635 5.231313 3.368890 3.168654 1.376497 1.309135 4.560353 3.474837 4.968367 4.919680 5.506222 3.658100 3.330866 4.612101 2.532922 5.640239 7.036356 2.212250 0.000000 4.021637 4.886946 6.810716 6.015691 7.728456 9.021575 5.083943 6.563150 6.147988 3.911562 6.082346 8.088983 6.305894 3.232241 6.720767 2.527912 1.399490 9.075711 7.757923 0.000000 4.023257 5.380931 6.046064 6.049625 7.565331 9.089089 4.986996 7.058836 6.765425 3.545995 5.560902 8.475639 7.199497 3.526305 6.391129 2.538762 1.397336 8.772598 7.845260 2.398005 0.000000 13.222146 6.709285 4.156967 4.498394 2.191907 1.380083 5.934818 4.723462 6.206445 6.537453 6.460051 4.202547 4.952771 6.546081 3.586356 7.587393 8.951073 1.367856 2.142242 9.758606 9.606216 0.000000 2.730015 5.689244 7.884109 7.096983 8.955703 10.351555 5.992853 7.612505 6.981611 4.895923 6.781792 9.121412 7.454014 4.491754 7.860018 3.816575 2.434755 10.281300 9.072937 1.391716 2.783194 11.035367 0.000000 2.729438 6.124021 7.229307 7.127846 8.816056 10.413216 5.911598 8.049468 7.537399 4.607960 6.315084 9.470935 8.232513 4.711609 7.579344 3.825649 2.434806 10.014271 9.150595 2.782949 1.394185 10.901738 2.420837 0.000000 1.761426 6.249668 8.055114 7.582959 9.432520 10.973676 6.349596 8.285215 7.623416 5.176867 6.875967 9.754074 8.331464 5.091539 8.228838 4.309529 2.797855 10.695911 9.688357 2.399071 2.399423 11.546037 1.391987 1.389883 0.000000 9.415752 2.083804 4.682917 2.805813 4.727176 6.513767 2.695389 2.191019 1.097403 4.151846 2.849624 2.591333 3.431376 4.857204 3.949916 6.338924 6.769308 5.457488 5.536596 6.953155 7.361974 6.460704 7.682733 8.059315 8.196744 0.000000 9.048204 2.039779 5.487321 3.252403 5.170052 6.590038 3.219131 2.203287 1.089549 4.320094 4.030747 3.063931 2.587873 4.482524 4.570188 5.928177 6.349384 6.133161 5.569154 6.247076 7.217321 6.883499 7.019957 7.904880 7.803564 1.779329 0.000000 5.808298 2.591582 3.973193 3.433983 5.415487 7.293116 2.112820 4.398616 3.961646 1.093598 2.717761 5.732429 4.942504 2.159125 4.078979 2.792181 2.744715 6.584938 6.003335 3.442694 2.974874 7.598467 4.182250 3.803998 4.322701 4.436378 4.595806 0.000000 7.163921 3.323899 2.480997 2.858799 4.213454 6.083334 2.137972 4.229482 4.378944 1.091919 2.699561 5.381793 4.840594 2.163837 2.903810 2.794242 3.446428 5.303144 4.861789 4.533302 3.608470 6.306811 5.500192 4.761072 5.581565 4.822128 5.228449 1.760195 0.000000 8.540491 3.367698 2.405877 2.831338 4.241122 6.454323 2.169886 4.024112 3.940311 2.782098 1.088138 4.627756 5.284515 4.208198 2.876727 5.208310 5.650285 4.876912 5.408794 6.514827 5.633267 6.180336 7.255393 6.469020 7.222604 3.774084 4.989700 3.094493 2.501247 0.000000 7.370505 2.660889 3.931180 3.441204 5.473449 7.648101 2.144475 4.249189 3.512257 2.750093 1.091611 5.089275 5.423454 4.193304 4.083924 5.179082 5.205994 6.287053 6.492279 5.769978 5.184805 7.537965 6.265856 5.727196 6.235427 3.311660 4.364400 2.482754 3.017927 1.781005 0.000000 9.023131 2.697757 3.474685 2.730953 4.503498 6.665120 2.178271 3.273443 2.785931 3.483392 1.091513 3.665043 4.720904 4.744208 3.335611 6.026884 6.407724 5.092945 5.658179 6.964410 6.613310 6.367396 7.646851 7.326700 7.803807 2.244728 3.784399 3.710130 3.713771 1.769784 1.772337 0.000000 11.898332 4.492460 4.250849 2.956564 2.547485 3.388970 4.319003 2.188973 3.491840 5.470280 4.914261 1.089144 2.745923 5.617834 3.135903 7.062526 8.137688 2.807734 2.974396 8.588452 8.935404 3.265624 9.714039 10.026863 10.370055 3.663156 3.981959 6.345901 5.748865 5.187188 5.899962 4.494730 0.000000 11.332343 3.840564 3.980457 2.709723 3.227700 4.792875 3.648026 2.175786 2.819142 5.067127 3.747215 1.092496 3.483587 5.664321 3.106814 7.160252 8.003067 3.441744 4.176455 8.470680 8.605045 4.392337 9.435141 9.558768 9.931233 2.483202 3.548256 5.757539 5.347041 4.103437 4.681672 3.050997 1.772978 0.000000 11.611724 4.047348 5.268595 3.449520 4.067527 5.082594 4.385185 2.149375 2.705481 5.733577 4.889352 1.093874 2.816146 5.967877 4.178424 7.498393 8.330759 4.466093 4.527488 8.545992 9.154201 5.026031 9.517729 10.074104 10.229066 2.686630 2.876518 6.388580 6.262535 5.476698 5.682445 4.268851 1.763697 1.770797 0.000000 10.583059 4.008349 4.543259 2.889507 2.990710 3.367933 4.072082 2.185813 3.475568 4.669851 5.325504 2.785753 1.087842 4.125332 3.379884 5.419821 6.582442 4.034759 2.509135 6.867586 7.650586 4.167896 8.105582 8.786908 8.974867 4.301813 3.647881 5.569770 5.159012 5.719224 6.138907 5.356230 2.556247 3.765961 3.197070 0.000000 8.937119 2.819925 4.697602 2.727677 3.974899 4.890777 3.261356 2.174749 2.730019 3.644083 4.709630 3.481266 1.090578 2.947857 3.695810 4.277510 5.195126 5.234945 3.777902 5.279079 6.337274 5.652667 6.448343 7.349501 7.383732 3.794700 2.735699 4.335576 4.422468 5.308574 5.270489 4.931310 3.764893 4.321827 3.796070 1.776737 0.000000 10.366411 3.596725 5.581589 3.454221 4.361627 5.001136 4.243764 2.157396 2.748473 5.074661 5.421890 2.765803 1.093468 4.653866 4.416973 6.039298 6.900829 5.321665 4.191165 6.885100 8.005631 5.613163 7.951230 8.949595 8.912018 3.584109 2.419386 5.730581 5.826245 6.100589 6.060239 5.280783 3.046154 3.789266 2.607335 1.757664 1.771648 0.000000 6.646741 2.618272 4.597839 3.278675 4.995153 6.311806 2.801346 3.680528 3.615177 2.153032 4.228411 5.204719 3.390615 1.093750 4.131626 2.168016 2.790365 6.362298 5.030769 2.969530 3.949271 7.015971 4.185874 4.937614 5.019409 4.573600 3.848224 2.500667 3.061112 4.751968 4.407559 4.918375 5.638688 5.699716 5.709465 3.958997 2.428604 4.110670 0.000000 7.853531 3.356718 3.405644 2.686132 3.668829 4.868691 2.835022 3.490375 4.081736 2.159833 4.232468 4.830515 3.247359 1.094473 2.991772 2.155012 3.472303 5.035918 3.598007 4.174597 4.439138 5.600062 5.494433 5.701895 6.130331 4.964102 4.596079 3.063506 2.511686 4.404178 4.743618 4.938199 4.970396 5.301325 5.581875 3.361631 2.583152 4.249442 1.759455 0.000000 6.532840 4.950079 4.418730 4.666923 5.540404 6.736175 4.231315 5.774890 6.067308 2.791207 5.191304 7.103345 5.712196 2.165171 4.668126 1.094707 2.143906 6.757064 5.575099 3.409667 2.634252 7.379746 4.571172 4.022453 4.799541 6.812084 6.628444 3.134446 2.584965 5.085262 5.352274 6.184163 7.280192 7.369947 7.915140 5.835645 4.949837 6.679058 3.066637 2.489193 0.000000 6.527936 5.004633 5.450862 5.031372 5.991661 6.867989 4.729534 5.749848 6.017280 3.484154 5.999284 7.176468 5.256726 2.158527 5.323840 1.095071 2.140669 7.321590 5.715756 2.748123 3.311008 7.758285 4.094973 4.497487 4.795143 6.946495 6.308863 3.798994 3.766070 6.157558 6.159633 6.879633 7.342585 7.673278 7.823316 5.397591 4.310395 6.071407 2.500432 2.429003 1.755507 0.000000 12.512132 5.925568 3.028470 3.786069 2.152645 3.318730 4.966842 4.317396 5.489368 5.790834 4.982592 3.706249 5.206900 6.322689 2.786933 7.466547 8.618145 1.076469 3.235759 9.505955 9.029707 2.244657 10.637141 10.211682 10.947028 5.422876 6.387049 6.724766 5.452398 4.556282 6.058994 4.762415 3.215583 3.327146 4.669997 4.839675 5.887181 5.928518 6.865574 5.639061 7.208879 7.941728 0.000000 10.712907 4.957679 3.677107 3.185653 2.150332 2.131426 4.413113 3.470442 4.860569 4.542231 5.587197 4.034097 2.962294 3.931354 2.842215 4.873418 6.298229 3.239326 1.077640 6.944755 7.222892 3.193365 8.292210 8.530842 8.990402 5.606567 5.350539 5.603634 4.604162 5.593147 6.474260 5.873403 3.522175 4.691062 4.819474 2.144683 3.142886 3.872421 4.289191 2.863414 4.911283 4.814329 4.213844 0.000000 4.869913 4.777353 6.958784 5.898100 7.553684 8.672511 5.154895 6.236757 5.886214 4.153709 6.336526 7.764191 5.755466 3.182030 6.686229 2.725148 2.152763 8.930529 7.439678 1.085291 3.385002 9.508300 2.139935 3.868203 3.379262 6.792683 5.841771 3.883122 4.899848 6.853759 6.143874 7.125428 8.225100 8.271860 8.138976 6.304703 4.684057 6.239532 2.644574 3.978032 3.757400 2.618878 9.450672 6.556384 0.000000 4.871428 5.646637 5.554236 5.959698 7.252742 8.798267 4.982235 7.139069 6.992492 3.518130 5.411883 8.469346 7.396132 3.698726 6.081073 2.743960 2.150591 8.371777 7.602210 3.385066 1.084961 9.227161 3.868119 2.142039 3.379016 7.522837 7.581177 3.115521 3.247439 5.274519 5.125946 6.499099 8.861259 8.515854 9.245779 7.750950 6.627116 8.292310 4.371898 4.461311 2.396950 3.600514 8.575248 7.073934 4.287297 0.000000 14.289990 7.723530 5.093223 5.526636 3.247154 2.150079 6.958982 5.676876 7.144203 7.594612 7.393001 4.975027 5.902174 7.621854 4.605933 8.638900 10.013378 2.202170 3.165974 10.832016 10.648290 1.078624 12.112166 11.948778 12.614381 7.325434 7.796850 8.649339 7.329146 7.072995 8.479760 7.228577 3.987863 5.099276 5.700463 5.089226 6.654534 6.470054 8.089849 6.668250 8.396506 8.788517 2.766377 4.179360 10.574515 10.235950 0.000000 2.863575 6.161031 8.739865 7.746155 9.666491 11.001244 6.668470 8.087521 7.361036 5.713294 7.490448 9.588506 7.830497 5.237399 8.614153 4.684895 3.417246 11.009184 9.731693 2.157880 3.865749 11.729641 1.082578 3.398620 2.149162 8.074033 7.244179 5.007736 6.417853 8.063615 6.950838 8.274881 10.214688 9.957996 9.877088 8.532354 6.813377 8.197517 4.745364 6.206755 5.526568 4.822360 11.391153 8.917064 2.473986 4.950654 12.806591 0.000000 2.864548 6.857845 7.669601 7.794112 9.434296 11.101928 6.536663 8.803130 8.273220 5.270073 6.726804 10.168933 9.105795 5.567501 8.154333 4.696869 3.416582 10.562052 9.857744 3.865508 2.159451 11.504105 3.399358 1.082573 2.147895 8.697984 8.708687 4.439570 5.266257 6.773044 6.070004 7.742585 10.734674 10.162477 10.808343 9.651599 8.271632 9.851552 5.886456 6.528194 4.709470 5.419646 10.676997 9.305505 4.950742 2.475521 12.529681 4.288251 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819459 0.0848090 0.0814076 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= 1199 RedAO= T EigKep= 1.07D-06 NBF= 1199 NBsUse= 1198 1.00D-06 EigRej= 4.56D-07 NBFU= 1198 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= 1319 1319 1319 1319 1319 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75637385917 -1513.82616499775 -0.069791138579 -1513.82598109972 0.000183898024 -1513.82651478700 -0.000533687278 -1513.82656168064 -0.000046893641 -1513.82656875821 -0.000007077571 -1513.82656960832 -0.000000850102 -1513.82656968694 -0.000000078629 -1513.82656970236 -0.000000015412 -1513.82656970284 -0.000000000480 -1513.82656970298 -0.000000000147 -1513.82656970277 0.000000000210 -1513.82656970 12 1.507821561729e+03 -8.288533603187e+03 2.894916706413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT57678.700S Tue Nov 30 16:42:25 2021 GINC-CIBELES2-329 PAULAPLA 30-Nov-2021 0 Single Point oxpoconazole CONF92 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8265697 RMSD=3.438e-09 Dipole=1.1938165,0.7602693,-0.1144065 Quadrupole=8.3624287,-14.9701229,6.6076942,11.4857345,3.6480439,-7.0661899 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.1785267614 4.7800149059 0.7462957479 0 1.5864097723 1.3754623373 0.1162423188 0 1.1171066022 -2.4509274258 1.6417061661 0 1.9798523288 -0.8664061245 0.2443905687 0 2.5103642918 -3.1614574403 -0.0388296946 0 2.9283149622 -4.6944544191 -1.5953202028 0 1.1757245081 0.2425167669 0.8746704568 0 3.0492820294 -0.2990073418 -0.6472066016 0 2.949081472 1.1817774803 -0.219449958 0 -0.3322503551 0.068512543 0.6874169065 0 1.5374401396 0.4352485485 2.3518531374 0 4.4470266086 -0.8520125289 -0.357831218 0 2.6994101945 -0.4187741346 -2.1370133342 0 -0.7789747493 -0.1773513398 -0.7532169128 0 1.8119144332 -2.1318323958 0.6960327347 0 -2.3091853708 -0.3152568431 -0.8848104269 0 -3.056248708 0.9375205455 -0.4858616257 0 3.3978873136 -4.0648267436 0.5223325972 0 2.2460134362 -3.6137715211 -1.3117295872 0 -3.036069829 2.0682145357 -1.3102989199 0 -3.7480789395 1.0196984718 0.7254039727 0 3.6605566148 -4.9790326555 -0.4606544755 0 -3.6810125301 3.2457615519 -0.9438217118 0 -4.4010783768 2.189308484 1.11186834 0 -4.3591505592 3.2950374878 0.2708091288 0 3.6041624232 1.3875640014 0.6365952487 0 3.2013928205 1.8655517449 -1.0293323286 0 -0.7929908812 0.985140865 1.0661879893 0 -0.6621901107 -0.7502285454 1.3301374272 0 1.2263305218 -0.4271047027 2.9380297196 0 1.0286941439 1.3291229236 2.7176145504 0 2.6130173152 0.571701923 2.4780085701 0 4.5811828018 -1.8592435929 -0.7499046018 0 4.6482345408 -0.8640827652 0.7159088914 0 5.1882514667 -0.2055905662 -0.8366670643 0 2.7446501316 -1.4500547676 -2.4802547526 0 1.7046455698 -0.0170483626 -2.3330255181 0 3.4244573334 0.1525135035 -2.7231950433 0 -0.4308302466 0.6450816077 -1.3846349829 0 -0.3146968517 -1.0925149645 -1.1337329545 0 -2.6492740745 -1.1565613774 -0.2724955448 0 -2.550877189 -0.5664520811 -1.9229178099 0 3.7416970962 -3.9582962614 1.5368435344 0 1.5233812426 -3.1311167279 -1.9490321067 0 -2.5074501984 2.030614773 -2.2574016019 0 -3.7797711734 0.1573743384 1.3830766187 0 4.3280719749 -5.825246883 -0.4185334116 0 -3.6620736697 4.1142973274 -1.5897802741 0 -4.9352463705 2.2419887679 2.0520037796