Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization fenbuconazole CONF47 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.3511,-1.2706,2.6347;-3.5095,1.221,.4235;-4.5132,.4011,.7524;-5.1887,1.8973,-.7785;-2.427,-2.3177,.1731;-1.3423,.0575,.0358;.0609,-.0746,.6678;-2.1745,1.0197,.9189;-1.3082,.5858,-1.391;1.0039,-.9883,-.1113;2.3452,-1.0735,.559;-1.965,-1.2664,.089;-.5459,1.7189,-1.6705;-2.0834,.0338,-2.4037;2.5977,-2.0367,1.5317;3.3549,-.1671,.2482;-.5541,2.2805,-2.9372;-2.0924,.5971,-3.6735;-3.9249,2.093,-.4984;-1.3286,1.7208,-3.9452;3.8239,-2.1046,2.1763;4.5878,-.2179,.8814;-5.4922,.8505,.0129;4.8109,-1.1912,1.8421;-.0552,-.4441,1.6894;.4956,.9233,.7538;-2.2355,.6463,1.9392;-1.669,1.9835,.9502;1.1261,-.6155,-1.13;.5719,-1.9887,-.1928;.0586,2.1814,-.9004;-2.6942,-.8411,-2.2195;1.8289,-2.7542,1.7921;3.1847,.5921,-.5058;.0458,3.1588,-3.1349;-2.7019,.1525,-4.4487;-3.2865,2.8551,-.9177;-1.3351,2.1595,-4.9341;4.0043,-2.8635,2.9254;5.3626,.4908,.6224;-6.4747,.407,.051; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512726/Gau-19639.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512726/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF47/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 fenbuconazole CONF47 water 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 35 14 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 34.9688527 14.0030740 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 3 2 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 -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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.734 1.3371 1.438 1.3352 1.3067 1.3093 1.3469 1.1514 1.5446 1.5487 1.5218 1.4641 1.5268 1.0926 1.0918 1.0882 1.0887 1.394 1.3897 1.5019 1.0918 1.0926 1.392 1.392 1.3857 1.0827 1.3892 1.0827 1.3869 1.0834 1.3869 1.0835 1.3889 1.0818 1.3856 1.0818 1.079 1.0818 1.3857 1.0815 1.3857 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7542 109.6796 128.1738 102.2557 102.002 107.9391 113.1376 107.1123 109.3267 108.2137 110.9468 113.7952 108.3601 108.4103 109.8963 109.9535 106.1243 112.9162 108.6052 108.4867 110.5783 108.4702 107.6299 118.8443 122.1931 118.8069 110.9662 109.9329 109.9921 109.6219 109.5385 106.6936 120.8716 120.7466 118.359 120.6307 120.656 118.7119 120.5674 120.7784 118.654 121.2669 119.8337 118.8984 121.2693 119.8493 118.8804 120.2253 119.5256 120.249 120.3054 119.4698 120.2247 110.5128 123.0615 126.4126 119.4632 120.2174 120.3194 119.0372 120.2453 120.7171 119.0363 120.2358 120.7272 115.5367 121.4004 123.0611 119.4891 119.4802 121.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 3 3 -1 -2 180.9578 estimate D2E/DX2|estimate D2E/DX2 177.5934 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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -174.3596 -0.9986 86.906 -36.116 -152.8281 -85.1344 151.8436 35.1315 1.2371 179.998 174.0534 -7.1857 0.4792 -179.0359 -0.8635 -179.5731 0.227 179.7332 -179.3388 58.098 -56.6653 -58.2321 179.2048 64.4415 64.3386 -58.2246 -172.9879 179.9588 -58.1229 59.6835 56.5075 178.4258 -63.7678 -64.4389 57.4794 175.2857 -48.396 136.1965 71.9232 -103.4843 -168.8072 15.7853 -179.8637 58.7034 -58.496 -58.1487 -179.5815 63.2191 58.3137 -63.1192 179.6814 -175.9549 3.6062 -0.3899 179.1712 175.7617 -4.0684 0.3526 -179.4775 88.9986 -89.2345 -149.3862 32.3807 -32.6352 149.1317 -178.6082 1.748 -0.3338 -179.9776 178.5932 -1.776 0.3166 179.9473 0.2135 -179.8845 -179.3559 0.546 -0.1396 179.9589 179.6941 -0.2074 0.1261 -179.6347 179.7732 0.0124 -0.0922 179.6111 -179.7264 -0.0231 0.0061 179.986 -179.8951 0.0848 -0.043 179.9771 179.8577 -0.1222 -179.6828 0.1084 0.0768 179.8681 179.6662 -0.1251 -0.0356 -179.8269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2015.7919839326 41 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= 638 RedAO= T EigKep= 1.08D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.25D-07 NBFU= 635 Berny optimization. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00321 0.00419 0.00515 0.00692 0.00947 0.01601 0.01629 0.01876 0.02129 0.02208 0.02224 0.02226 0.02232 0.02240 0.02245 0.02252 0.02254 0.02259 0.02266 0.02269 0.02270 0.02273 0.02275 0.02303 0.02658 0.02702 0.03601 0.04367 0.04748 0.04896 0.05338 0.05508 0.05693 0.06323 0.07216 0.07548 0.07870 0.08520 0.08637 0.09099 0.09270 0.09777 0.12418 0.12765 0.13097 0.15028 0.15869 0.15991 0.15999 0.16000 0.16000 0.16001 0.16008 0.16022 0.16037 0.16172 0.17877 0.19078 0.20074 0.21982 0.22000 0.22006 0.22041 0.22897 0.22950 0.23396 0.23755 0.24600 0.24978 0.25141 0.25767 0.27344 0.28406 0.28745 0.29700 0.30393 0.31412 0.32374 0.33254 0.34507 0.34539 0.34676 0.34817 0.35032 0.35071 0.35583 0.35604 0.35728 0.35773 0.35775 0.35781 0.35809 0.35813 0.35863 0.36150 0.36161 0.37179 0.41989 0.43101 0.43138 0.43176 0.43458 0.47017 0.47167 0.47276 0.47540 0.47762 0.47949 0.47974 0.49297 0.50214 0.51829 0.53918 0.59258 0.63339 1.33580 -1.96279990e-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 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 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 3.34622 2.57630 2.74585 2.54234 2.49610 2.50612 2.57557 2.18228 2.94716 2.95535 2.90072 2.77574 2.90251 2.06621 2.06330 2.05743 2.05787 2.64645 2.63839 2.85225 2.06475 2.06646 2.64368 2.64393 2.63089 2.04720 2.63777 2.04769 2.63442 2.05006 2.63423 2.05013 2.63773 2.04862 2.63145 2.04856 2.03739 2.04853 2.62803 2.04620 2.62806 2.04610 2.03856 2.13027 1.91035 2.23585 1.79086 1.79207 1.86825 1.97259 1.86925 1.91543 1.89709 1.93833 1.99268 1.88798 1.88086 1.91611 1.91390 1.86793 1.98311 1.89148 1.87950 1.92420 1.88256 1.90117 2.07634 2.13060 2.07450 1.93491 1.90998 1.91402 1.91438 1.91427 1.87530 2.10929 2.10595 2.06721 2.10373 2.09985 2.07955 2.10512 2.09952 2.07853 2.11637 2.08789 2.07893 2.11649 2.08733 2.07936 2.09962 2.08639 2.09717 2.09839 2.08578 2.09900 1.92658 2.14246 2.21410 2.08498 2.09846 2.09974 2.07237 2.10623 2.10458 2.07227 2.10651 2.10440 2.00474 2.12487 2.15355 2.08087 2.08065 2.12167 3.17064 3.10304 -3.04237 -0.01564 1.49022 -0.65497 -2.70907 -1.51360 2.62440 0.57030 0.01899 -3.13184 3.03682 -0.11402 0.00770 -3.12637 -0.01321 3.13809 0.00316 3.13709 -3.12856 1.01596 -0.99797 -1.01769 3.12682 1.11290 1.12257 -1.01610 -3.03002 3.09687 -1.05921 1.01471 0.95014 3.07725 -1.13202 -1.17278 0.95433 3.02824 -0.87309 2.33267 1.21078 -1.86664 -2.97438 0.23139 3.12200 1.00816 -1.04482 -1.03794 3.13141 1.07843 1.00963 -1.10421 3.12600 -3.08658 0.04392 -0.00707 3.12342 3.08492 -0.05175 0.00743 -3.12923 1.54484 -1.55482 -2.62710 0.55642 -0.57138 2.61215 -3.10369 0.04040 -0.00311 3.14097 3.10417 -0.04061 0.00352 -3.14126 0.00278 -3.14139 -3.12784 0.01118 -0.00350 3.14117 3.13321 -0.00529 0.00204 -3.13752 3.14115 0.00159 -0.00283 3.13630 -3.14125 -0.00212 0.00126 3.14125 -3.13774 0.00225 -0.00091 -3.14089 3.13758 -0.00241 -3.13999 -0.00132 -0.00043 3.13824 3.14038 0.00171 0.00124 -3.13743 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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0.00175 0.00127 0.00184 0.00019 0.00022 0.00020 0.00014 0.00016 0.00015 0.00011 0.00014 0.00012 0.00060 0.00060 0.00004 0.00004 -0.00066 -0.00061 -0.00009 -0.00003 -0.00180 -0.00178 -0.00181 -0.00179 -0.00174 -0.00173 0.00004 0.00006 0.00002 0.00004 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00004 0.00004 0.00004 0.00005 0.00007 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00008 -0.00000 -0.00008 0.00000 0.00004 -0.00005 0.00002 -0.00006 -0.00004 -0.00003 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00007 0.00003 -0.00005 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0.00009 -0.00002 -0.00009 -0.00003 -0.00010 -0.00050 -0.00050 -0.00048 -0.00049 -0.00051 -0.00051 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00003 -0.00005 -0.00003 0.00000 -0.00000 0.00007 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00005 -0.00006 -0.00006 0.00004 0.00004 0.00004 0.00005 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00004 -0.00004 3.34626 2.57631 2.74584 2.54231 2.49609 2.50612 2.57556 2.18228 2.94716 2.95542 2.90069 2.77572 2.90252 2.06621 2.06330 2.05743 2.05787 2.64645 2.63840 2.85226 2.06475 2.06646 2.64369 2.64393 2.63090 2.04720 2.63776 2.04770 2.63442 2.05006 2.63425 2.05012 2.63773 2.04862 2.63147 2.04856 2.03740 2.04853 2.62803 2.04620 2.62805 2.04611 2.03856 2.13029 1.91037 2.23582 1.79083 1.79207 1.86825 1.97266 1.86929 1.91538 1.89708 1.93828 1.99269 1.88799 1.88091 1.91609 1.91388 1.86791 1.98313 1.89151 1.87949 1.92419 1.88255 1.90115 2.07642 2.13052 2.07450 1.93493 1.90997 1.91403 1.91440 1.91424 1.87529 2.10926 2.10598 2.06721 2.10372 2.09987 2.07954 2.10513 2.09950 2.07854 2.11636 2.08789 2.07893 2.11648 2.08733 2.07936 2.09963 2.08638 2.09717 2.09839 2.08579 2.09901 1.92657 2.14244 2.21414 2.08498 2.09847 2.09974 2.07237 2.10623 2.10459 2.07226 2.10651 2.10441 2.00476 2.12486 2.15354 2.08085 2.08065 2.12168 3.17069 3.10302 -3.04241 -0.01564 1.49017 -0.65504 -2.70912 -1.51371 2.62427 0.57019 0.01897 -3.13179 3.03685 -0.11391 0.00771 -3.12634 -0.01319 3.13805 0.00314 3.13706 -3.12852 1.01600 -0.99792 -1.01767 3.12685 1.11293 1.12260 -1.01606 -3.02998 3.09679 -1.05924 1.01464 0.95000 3.07716 -1.13215 -1.17282 0.95434 3.02821 -0.87285 2.33291 1.21104 -1.86638 -2.97419 0.23157 3.12206 1.00819 -1.04477 -1.03787 3.13144 1.07848 1.00964 -1.10422 3.12600 -3.08655 0.04400 -0.00704 3.12351 3.08489 -0.05184 0.00740 -3.12933 1.54434 -1.55532 -2.62759 0.55593 -0.57188 2.61164 -3.10372 0.04036 -0.00314 3.14094 3.10420 -0.04057 0.00354 -3.14123 0.00279 -3.14136 -3.12789 0.01114 -0.00350 3.14117 3.13329 -0.00523 0.00205 -3.13752 3.14116 0.00160 -0.00283 3.13632 -3.14126 -0.00211 0.00122 3.14120 -3.13780 0.00218 -0.00087 -3.14085 3.13762 -0.00236 -3.13997 -0.00130 -0.00040 3.13826 3.14035 0.00169 0.00120 -3.13747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001117 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.701336e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7707 1.3633 1.453 1.3453 1.3209 1.3262 1.3629 1.1548 1.5596 1.5639 1.535 1.4689 1.5359 1.0934 1.0919 1.0887 1.089 1.4004 1.3962 1.5093 1.0926 1.0935 1.399 1.3991 1.3922 1.0833 1.3958 1.0836 1.3941 1.0848 1.394 1.0849 1.3958 1.0841 1.3925 1.0841 1.0781 1.084 1.3907 1.0828 1.3907 1.0828 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.0554 109.4551 128.105 102.6085 102.6782 107.0426 113.021 107.1004 109.7458 108.6954 111.0582 114.1721 108.1735 107.7655 109.7849 109.6584 107.0247 113.6237 108.374 107.6875 110.2487 107.8627 108.9288 118.9656 122.0746 118.8599 110.8621 109.4339 109.6654 109.6861 109.6794 107.447 120.8537 120.6618 118.4422 120.5349 120.3128 119.1493 120.6147 120.2939 119.0908 121.2588 119.6273 119.1137 121.2658 119.5952 119.1387 120.2994 119.5414 120.159 120.2291 119.5067 120.264 110.3849 122.7539 126.8588 119.4606 120.2332 120.3062 118.738 120.6783 120.5836 118.7321 120.6943 120.5735 114.863 121.7464 123.3891 119.2248 119.2123 121.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 3 -1 181.6644 -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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471404543 PCM SMD-Coulomb. 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7.048583 4.294869 0.000000 11.036830 2.131163 3.237751 2.153247 5.481914 3.588563 4.738881 2.837603 3.126776 5.867467 7.038714 4.542219 3.045448 3.601174 8.056980 7.363813 3.472306 3.970464 1.078140 3.917378 9.201848 8.595502 3.157285 9.422842 5.309367 4.527963 3.766185 2.603973 5.667772 6.326067 3.297340 4.184017 8.108281 6.830886 3.981125 4.738624 0.000000 11.342655 5.905337 6.761535 5.728255 6.902615 5.425233 6.219775 6.080616 3.891977 6.240585 7.371958 6.140021 3.400695 3.401403 8.680685 7.352784 2.155749 2.153528 5.219696 1.084036 9.787221 8.619103 6.612903 9.739694 7.261940 6.117903 7.149838 5.971939 5.325509 6.626943 4.286342 4.286793 8.949677 6.487700 2.486308 2.485880 4.660413 0.000000 2.872373 8.973012 9.507628 11.093920 7.102952 6.787578 5.348290 7.587997 7.713766 4.686676 3.415679 6.872718 7.978203 8.631910 2.157836 3.871790 9.079030 9.661088 10.010810 9.868258 1.082802 3.407174 10.750874 2.153791 4.905261 5.602143 7.258195 7.683024 5.487392 4.749399 7.522767 8.714825 2.474420 4.956646 9.465962 10.441173 10.037125 10.780164 0.000000 2.871900 8.914926 9.942290 10.739944 8.341394 6.771389 5.351840 7.568874 6.983174 4.684523 3.415845 7.599267 6.478336 8.043914 3.871903 2.157873 7.139413 8.586768 9.469394 8.180669 3.407055 1.082752 10.934304 2.153657 5.634595 4.895641 7.753118 7.158441 4.741007 5.484101 5.825944 8.631709 4.956720 2.474986 7.052798 9.503535 9.035470 8.839423 4.299077 0.000000 13.333108 3.135483 2.099501 2.153962 5.049394 5.208254 6.666617 4.482331 5.397851 7.719830 9.075750 4.927643 6.286741 5.124102 9.665977 9.930989 6.856607 5.811372 3.141343 6.648215 10.962912 11.199636 1.078758 11.651783 6.780348 7.072803 4.701005 5.181895 7.836415 7.592699 6.779285 4.724380 9.236366 9.724706 7.697132 5.967672 4.170143 7.365186 11.525474 11.922086 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0469,-.1749,-.677;3.3436,-1.2846,-1.0208;4.0244,-2.2457,-.3343;5.4394,-.6387,-1.0633;1.552,-2.0381,2.2509;1.192,-.5815,.0995;-.3414,-.6075,-.1835;1.8933,-1.282,-1.1102;1.7472,.8395,.2689;-1.1933,.0617,.9054;-2.6582,.0185,.5441;1.4221,-1.3855,1.3071;1.442,1.8065,-.697;2.6078,1.1795,1.3144;-3.4554,-1.0714,.9095;-3.2381,1.0459,-.208;1.9811,3.0872,-.6108;3.1481,2.4636,1.4013;4.2024,-.3341,-1.4318;2.8367,3.4218,.4401;-4.7983,-1.1409,.5416;-4.5789,.9974,-.5864;5.2714,-1.8144,-.3945;-5.3418,-.101,-.2048;-.6482,-1.6499,-.3049;-.5121,-.1105,-1.1406;1.553,-2.3125,-1.1979;1.6185,-.7411,-2.0146;-.8752,1.0996,1.0292;-1.0346,-.4461,1.8607;.7903,1.5631,-1.5275;2.8688,.446,2.068;-3.0253,-1.8791,1.4921;-2.6369,1.8999,-.5018;1.7338,3.8233,-1.3673;3.8141,2.7083,2.2209;3.8888,.534,-1.9888;3.2561,4.4193,.506;-5.4078,-1.9872,.8327;-5.0195,1.8,-1.1643;6.0849,-2.3657,.0504; 0.4692580 0.0950140 0.0873400 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= 648 647 647 648 648 MxSgAt= 41 MxSgA2= 41. 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= 638 RedAO= T EigKep= 1.16D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.95D-07 NBFU= 635 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= 647 647 647 647 647 MxSgAt= 41 MxSgA2= 41. 1 -7.89484521e-01 1.91934658e+00 -1.91885268e+00 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 17 7 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 0.013958855 -0.000666441 0.007243388 0.010310335 0.006115663 0.002034067 -0.004318380 -0.013660759 0.011118418 -0.011382190 0.005596049 -0.009092574 -0.002424878 -0.007121289 0.000171786 -0.000207066 -0.002788671 0.000234474 0.002602209 0.001650670 0.004503176 0.005764018 0.003677019 0.007578460 0.000678696 0.000244363 -0.000684574 0.000685161 -0.002361478 -0.003170112 -0.002015388 -0.000584103 -0.002040655 0.001227776 0.002262438 0.000168310 0.003510787 0.003053008 0.002989189 -0.002689225 -0.004398886 -0.000270003 -0.003183491 -0.003460194 0.001526007 -0.000249019 0.003764511 -0.003353955 0.002451305 0.003506632 -0.000709730 -0.002683311 -0.002114908 -0.003699333 0.010993391 0.012335326 -0.004897637 0.000015544 0.002289415 -0.004815446 0.000070034 -0.003875765 0.003497721 0.003170990 0.003753431 -0.001802943 -0.017606127 -0.005967621 -0.001318287 -0.007031569 0.000474395 -0.003498399 -0.000285628 -0.001043252 0.000479043 -0.000103077 0.000403773 -0.000981216 -0.000682804 -0.001360981 0.000356287 0.000356044 0.000414355 -0.001524340 -0.000126019 0.001197656 -0.000370682 -0.000753043 -0.000672788 0.000699283 -0.000128361 -0.000286122 0.000843423 -0.000231915 -0.000443649 0.001138058 -0.001116976 -0.000523760 -0.000041795 -0.000718125 0.000590178 -0.000820926 0.000866563 0.001326301 -0.000397351 -0.000957727 -0.000649836 -0.001154682 0.000788312 -0.000920259 0.000572468 -0.000079589 0.000642916 -0.001498041 0.000779300 -0.000549020 0.000844368 0.001192854 0.000410336 0.000183931 -0.000448267 -0.000258655 -0.000039177 0.017606127 0.004199170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.77875012469 -1413.77875288825 -0.000002763555 -1413.77875290338 -0.000000015129 -1413.77875292221 -0.000000018833 -1413.77875292434 -0.000000002126 -1413.77875292478 -0.000000000442 -1413.77875292459 0.000000000195 -1413.77875292476 -0.000000000175 -1413.77875292480 -0.000000000040 -1413.77875292 9 1.408469125553e+03 -7.306235229230e+03 2.484280797266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT87446.600S 2021-07-13T11:13:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.334634 0.216059 -0.204604 -0.216005 -0.351171 1.217940 -0.239528 -0.641397 1.040261 -0.964961 0.892936 -0.389044 -0.234613 -0.690058 -0.250740 -0.406162 -0.417246 -0.501693 -0.252201 -0.185960 -0.756975 -0.811587 -0.009632 0.733294 0.200353 0.194692 0.229007 0.231152 0.180056 0.168676 0.162363 0.166208 0.161514 0.166151 0.164869 0.163217 0.205017 0.163574 0.179849 0.179914 0.171838 -0.00000 -101.55718 -14.40885 -14.34826 -14.32542 -14.31670 -10.24399 -10.24374 -10.23855 -10.23304 -10.22615 -10.22596 -10.19877 -10.18857 -10.18641 -10.18640 -10.18514 -10.18101 -10.18098 -10.18053 -10.18040 -10.17918 -10.17884 -10.17783 -10.17281 -9.47175 -7.23613 -7.22672 -7.22639 -1.09096 -0.93290 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0.17706 0.17860 0.18271 0.18390 0.18514 0.18539 0.18821 0.19320 0.19569 0.19870 0.20521 0.20562 0.20754 0.21021 0.21235 0.21368 0.21500 0.21781 0.21913 0.22060 0.22386 0.22490 0.22822 0.23126 0.23263 0.23501 0.23814 0.23984 0.24175 0.24295 0.24723 0.25248 0.25506 0.25676 0.25777 0.25929 0.26572 0.26710 0.26950 0.27075 0.27395 0.27460 0.27620 0.28132 0.28413 0.28567 0.29057 0.29269 0.29486 0.29903 0.30171 0.30294 0.30724 0.31222 0.31493 0.31850 0.32297 0.32436 0.32850 0.33192 0.33355 0.33912 0.34305 0.34660 0.34975 0.35652 0.35892 0.36276 0.36730 0.36892 0.37773 0.38403 0.38765 0.38978 0.39771 0.40531 0.41416 0.42808 0.43928 0.44612 0.45046 0.45274 0.45893 0.46102 0.47960 0.48545 0.48956 0.50268 0.50396 0.52705 0.52930 0.53642 0.53903 0.54417 0.54781 0.55296 0.56092 0.56585 0.57445 0.57710 0.58361 0.58450 0.59165 0.59648 0.60232 0.60562 0.60726 0.61548 0.62133 0.62342 0.62940 0.63857 0.64388 0.65447 0.65753 0.65832 0.66735 0.66812 0.67327 0.67980 0.68125 0.68994 0.69072 0.69340 0.69828 0.70581 0.70774 0.71215 0.71676 0.72185 0.72477 0.72896 0.73429 0.73914 0.74673 0.75010 0.75261 0.76309 0.76479 0.77071 0.77182 0.78022 0.78891 0.79053 0.79635 0.80088 0.80256 0.80720 0.82007 0.82543 0.83349 0.84124 0.84246 0.84488 0.85552 0.85991 0.86117 0.86243 0.86624 0.86764 0.86889 0.87713 0.88310 0.88381 0.89037 0.89645 0.89855 0.90559 0.91421 0.92152 0.92965 0.93177 0.94040 0.94684 0.95548 0.95927 0.96620 0.96904 0.97765 0.99212 0.99283 0.99741 1.01292 1.02019 1.02372 1.02622 1.03706 1.04596 1.05370 1.05446 1.06678 1.07258 1.07679 1.08142 1.08459 1.09117 1.10570 1.10850 1.12178 1.12659 1.14543 1.15137 1.15343 1.16915 1.18382 1.18827 1.20188 1.20306 1.21315 1.23633 1.24898 1.27573 1.28585 1.29414 1.30885 1.31431 1.32225 1.32451 1.34300 1.34968 1.36713 1.38464 1.41163 1.41604 1.42793 1.44015 1.47695 1.48480 1.48725 1.49312 1.50229 1.50370 1.52134 1.52375 1.53993 1.54568 1.55028 1.55468 1.55994 1.56607 1.57689 1.59545 1.59914 1.60734 1.62150 1.62604 1.63453 1.63795 1.64937 1.65535 1.67024 1.67171 1.67967 1.68448 1.68772 1.69003 1.69951 1.70566 1.71126 1.71519 1.73781 1.74177 1.74949 1.75578 1.76101 1.76521 1.77451 1.78144 1.78397 1.79625 1.80197 1.80604 1.81698 1.82520 1.82681 1.83643 1.83861 1.86480 1.87346 1.88330 1.88895 1.90498 1.91509 1.93091 1.93155 1.94235 1.94674 1.95161 1.96204 1.96422 1.97043 1.97718 1.97814 1.98215 1.99229 2.00571 2.01256 2.03232 2.03953 2.05638 2.06126 2.07669 2.08114 2.09036 2.09763 2.11503 2.11759 2.13193 2.15733 2.17538 2.18363 2.19681 2.20577 2.21578 2.23263 2.24655 2.26029 2.26963 2.28207 2.29377 2.30342 2.31933 2.32675 2.33144 2.34178 2.34866 2.36966 2.38797 2.40139 2.40354 2.41434 2.41714 2.42226 2.43276 2.44264 2.45321 2.45976 2.47061 2.47737 2.51406 2.53407 2.54416 2.55007 2.55804 2.59015 2.60008 2.61270 2.62389 2.63248 2.63421 2.64520 2.65689 2.66953 2.67310 2.67815 2.68548 2.70109 2.70682 2.71442 2.72605 2.74119 2.74834 2.75093 2.75697 2.76780 2.77548 2.77742 2.78540 2.79502 2.79853 2.80156 2.80889 2.81338 2.82450 2.82742 2.84345 2.84524 2.86174 2.87040 2.87632 2.88948 2.89513 2.90482 2.91488 2.91976 2.92299 2.93086 2.93411 2.94501 2.94741 2.95731 2.98031 2.98463 2.99725 3.00844 3.01391 3.02609 3.05227 3.08461 3.09676 3.10442 3.11802 3.12834 3.15133 3.16558 3.18060 3.19230 3.21162 3.23334 3.23689 3.27487 3.30078 3.35113 3.38006 3.39659 3.43119 3.46171 3.49525 3.51610 3.52586 3.54801 3.57112 3.57708 3.61155 3.65353 3.67553 3.68230 3.69058 3.75001 3.80505 3.80955 3.82593 3.86327 3.87233 3.87826 3.95313 3.99304 3.99538 4.01387 4.03254 4.04082 4.06062 4.08416 4.13530 4.15154 4.15491 4.16792 4.17484 4.21678 4.27615 4.34196 4.40872 4.46292 4.64017 4.67657 4.80796 4.83781 4.85309 5.09000 5.43243 9.77374 23.55877 23.64045 23.80135 23.87122 23.89481 23.92565 23.93843 23.94867 23.95406 23.95833 23.97640 23.98931 24.06675 24.08401 24.09465 24.09948 24.17677 24.19509 24.38290 25.82803 26.10850 26.59337 35.48046 35.53822 35.67509 35.89841 215.76512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.348223 0.201636 -0.214366 -0.235232 -0.351804 1.246402 -0.306461 -0.656843 1.162712 -0.960019 0.859073 -0.341032 -0.315789 -0.726116 -0.293269 -0.349605 -0.425682 -0.505141 -0.215833 -0.186510 -0.723050 -0.830930 -0.011947 0.712327 0.200431 0.192656 0.230044 0.229028 0.179781 0.170768 0.165035 0.167613 0.164225 0.169205 0.166549 0.165407 0.208406 0.165344 0.182468 0.182486 0.179811 -0.00000 -7.74910497e-01 1.82064535e+00 -1.87450086e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9696 4.6276 -4.7645 6.9278 -201.7837 -146.3180 -151.4760 13.4108 -2.7888 3.6360 -35.2578 20.2078 15.0499 13.4108 -2.7888 3.6360 1.0297 58.8326 -42.9179 -21.3941 16.0716 61.3795 -4.6971 27.8298 -31.0513 33.2268 -15177.4231 -2200.1271 -1054.0866 -52.0035 295.9755 193.8233 19.5099 -26.7488 60.5897 -2365.7100 -2365.4765 -580.0722 -57.9637 -18.1185 69.0027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1413.7787529 3.682E-9 3.839E-6 -27.2443741,10.4747993,16.7695748,3.7380925,-7.0171376,-0.4866909 C01 [X(C19H17Cl1N4)] 1.574788 2.1881954 -0.4010397 0.000004545 0.000000414 0.000001048 -0.000000676 0.000001883 -0.000002351 -0.000008527 -0.000009831 -0.000002303 -0.000002914 -0.000007201 0.000002642 0.000003494 -0.000001441 -0.000005650 0.000007941 -0.000015593 -0.000006774 -0.000004893 -0.000000035 -0.000002231 -0.000008922 0.000002307 0.000002111 0.000001528 0.000004905 0.000004699 0.000001566 0.000000567 0.000001441 0.000002986 0.000003186 -0.000004115 -0.000001271 0.000002757 -0.000003300 -0.000002232 0.000000716 0.000003344 -0.000000671 0.000003452 -0.000002995 -0.000000693 -0.000001284 -0.000002161 -0.000001223 0.000001945 -0.000001978 -0.000001968 0.000004621 0.000001401 -0.000000907 0.000001042 0.000002364 -0.000002958 -0.000005852 0.000005959 0.000002315 0.000007796 0.000002210 0.000004239 0.000000749 -0.000003004 0.000003105 0.000000705 0.000002888 0.000007062 -0.000002752 0.000002412 -0.000004774 0.000002340 -0.000004653 0.000001325 -0.000003364 -0.000000916 0.000000676 -0.000001896 0.000003037 0.000000486 -0.000006086 0.000000190 -0.000002209 -0.000003543 0.000004354 -0.000000282 0.000003836 -0.000001951 0.000003914 0.000000279 -0.000005115 -0.000000760 0.000001930 0.000002164 0.000002171 -0.000000739 -0.000000889 0.000002523 -0.000001250 -0.000004403 -0.000000295 0.000003992 0.000001960 -0.000001928 0.000004952 0.000005634 0.000001207 0.000005004 -0.000000731 -0.000000580 -0.000002694 0.000005010 -0.000001940 0.000007779 0.000003377 0.000001647 -0.000001775 -0.000004063 -0.000000932 0.000004913 0.000001698 -0.000001175 -0.000006736 -0.000000362 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4023,-1.1768,2.6622;-3.523,1.252,.4486;-4.5793,.4319,.7137;-5.1846,2.0632,-.7315;-2.4376,-2.3818,.1346;-1.3643,.0093,.0314;.0522,-.1294,.6691;-2.1867,.9741,.9471;-1.3265,.5602,-1.4008;1.0098,-1.037,-.1172;2.3628,-1.0963,.5491;-1.987,-1.3205,.0692;-.5898,1.7224,-1.6612;-2.0633,-.0169,-2.4368;2.6349,-2.0485,1.5372;3.358,-.167,.2272;-.586,2.2872,-2.9337;-2.0593,.549,-3.7128;-3.9027,2.2044,-.4225;-1.3208,1.702,-3.9661;3.8663,-2.0823,2.1897;4.5966,-.1827,.8665;-5.5466,.9641,-.0114;4.8326,-1.1441,1.8433;-.0678,-.5113,1.6866;.4798,.8718,.7518;-2.274,.5589,1.9498;-1.6506,1.9204,1.002;1.1174,-.6563,-1.1357;.5889,-2.0439,-.1863;-.0232,2.1993,-.8705;-2.6508,-.9098,-2.2583;1.8768,-2.7778,1.8024;3.1669,.5799,-.5361;-.0099,3.187,-3.1174;-2.6377,.0857,-4.5041;-3.2296,2.9638,-.7865;-1.3173,2.1428,-4.9564;4.0682,-2.8259,2.9506;5.3619,.5378,.6067;-6.5439,.5528,-.0168; Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization fenbuconazole CONF47 water EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4023,-1.1768,2.6622;-3.523,1.252,.4486;-4.5793,.4319,.7137;-5.1846,2.0632,-.7315;-2.4376,-2.3818,.1346;-1.3643,.0093,.0314;.0522,-.1294,.6691;-2.1867,.9741,.9471;-1.3265,.5602,-1.4008;1.0098,-1.037,-.1172;2.3628,-1.0963,.5491;-1.987,-1.3205,.0692;-.5898,1.7224,-1.6612;-2.0633,-.0169,-2.4368;2.6349,-2.0485,1.5372;3.358,-.167,.2272;-.586,2.2872,-2.9337;-2.0593,.549,-3.7128;-3.9027,2.2044,-.4225;-1.3208,1.702,-3.9661;3.8663,-2.0823,2.1897;4.5966,-.1827,.8665;-5.5466,.9641,-.0114;4.8326,-1.1441,1.8433;-.0678,-.5113,1.6866;.4798,.8718,.7518;-2.274,.5589,1.9498;-1.6506,1.9204,1.002;1.1174,-.6563,-1.1357;.5889,-2.0439,-.1863;-.0232,2.1993,-.8705;-2.6508,-.9098,-2.2583;1.8768,-2.7778,1.8024;3.1669,.5799,-.5361;-.0099,3.187,-3.1174;-2.6377,.0858,-4.5041;-3.2296,2.9638,-.7865;-1.3173,2.1428,-4.9564;4.0682,-2.8259,2.9506;5.3619,.5378,.6067;-6.5439,.5528,-.0168; Optimization fenbuconazole CONF47 water 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 35 14 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 34.9688527 14.0030740 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 3 2 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 14.2400000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF47/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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7707 1.3633 1.453 1.3453 1.3209 1.3262 1.3629 1.1548 1.5596 1.5639 1.535 1.4689 1.5359 1.0934 1.0919 1.0887 1.089 1.4004 1.3962 1.5093 1.0926 1.0935 1.399 1.3991 1.3922 1.0833 1.3958 1.0836 1.3941 1.0848 1.394 1.0849 1.3958 1.0841 1.3925 1.0841 1.0781 1.084 1.3907 1.0828 1.3907 1.0828 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.0554 109.4551 128.105 102.6085 102.6782 107.0426 113.021 107.1004 109.7458 108.6954 111.0582 114.1721 108.1735 107.7655 109.7849 109.6584 107.0247 113.6237 108.374 107.6875 110.2487 107.8627 108.9288 118.9656 122.0746 118.8599 110.8621 109.4339 109.6654 109.6861 109.6794 107.447 120.8537 120.6618 118.4422 120.5349 120.3128 119.1493 120.6147 120.2939 119.0908 121.2588 119.6273 119.1137 121.2658 119.5952 119.1387 120.2994 119.5414 120.159 120.2291 119.5067 120.264 110.3849 122.7539 126.8588 119.4606 120.2332 120.3062 118.738 120.6783 120.5836 118.7321 120.6943 120.5735 114.863 121.7464 123.3891 119.2248 119.2123 121.5627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 3 3 -1 -2 181.6644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.791 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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -174.3147 -0.8961 85.3831 -37.527 -155.218 -86.7229 150.367 32.6759 1.0879 -179.4414 173.9967 -6.5326 0.4414 -179.1278 -0.7568 179.7995 0.1811 179.7422 -179.2532 58.21 -57.1792 -58.3096 179.1536 63.7644 64.3188 -58.218 -173.6072 177.4374 -60.6881 58.1384 54.4387 176.3133 -64.8602 -67.1956 54.679 173.5054 -50.0245 133.6524 69.3726 -106.9505 -170.4193 13.2576 178.8775 57.7635 -59.8638 -59.4693 179.4166 61.7893 57.8477 -63.2663 179.1064 -176.8477 2.5162 -0.405 178.9588 176.7527 -2.9648 0.4258 -179.2916 88.513 -89.0845 -150.5219 31.8806 -32.7374 149.6651 -177.8281 2.3146 -0.1784 179.9643 177.8559 -2.3265 0.2015 -179.9809 0.159 -179.9884 -179.2122 0.6404 -0.2008 179.9758 179.52 -0.3034 0.1169 -179.7667 179.9749 0.0913 -0.1621 179.697 -179.9806 -0.1214 0.0724 179.9805 -179.7793 0.1288 -0.052 -179.96 179.77 -0.138 -179.9084 -0.0755 -0.0246 179.8082 179.9306 0.0978 0.0713 -179.7615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00283 0.00333 0.00358 0.00613 0.00786 0.00846 0.01540 0.01617 0.01704 0.01725 0.01739 0.01778 0.02006 0.02130 0.02232 0.02315 0.02455 0.02477 0.02569 0.02596 0.02653 0.02827 0.02870 0.02876 0.02891 0.03697 0.03832 0.03925 0.04317 0.04333 0.04503 0.05282 0.05813 0.05953 0.06817 0.06874 0.07260 0.07401 0.07910 0.08522 0.08789 0.09434 0.10761 0.10938 0.11169 0.11189 0.11434 0.11662 0.11797 0.12016 0.12118 0.12244 0.12518 0.12831 0.13108 0.13589 0.15001 0.17544 0.17817 0.18060 0.18263 0.18779 0.18892 0.19359 0.19453 0.19487 0.20234 0.20970 0.21609 0.22560 0.23009 0.24793 0.25167 0.25608 0.26038 0.28407 0.28720 0.29294 0.29511 0.31788 0.32043 0.32879 0.33112 0.33440 0.33876 0.34174 0.34445 0.34637 0.35036 0.35420 0.35602 0.35663 0.35671 0.35828 0.36009 0.36164 0.36204 0.36467 0.37155 0.37482 0.38487 0.40258 0.40982 0.41167 0.41723 0.41918 0.42518 0.46110 0.46226 0.46243 0.46773 0.48856 0.50150 0.50283 0.54966 1.20363 Angle between quadratic step and forces= 81.19 degrees. 1 2 0.00048282 0.00000015 0.00000009 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 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 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 3.34622 2.57630 2.74585 2.54234 2.49610 2.50612 2.57557 2.18228 2.94716 2.95535 2.90072 2.77574 2.90251 2.06621 2.06330 2.05743 2.05787 2.64645 2.63839 2.85225 2.06475 2.06646 2.64368 2.64393 2.63089 2.04720 2.63777 2.04769 2.63442 2.05006 2.63423 2.05013 2.63773 2.04862 2.63145 2.04856 2.03739 2.04853 2.62803 2.04620 2.62806 2.04610 2.03856 2.13027 1.91035 2.23585 1.79086 1.79207 1.86825 1.97259 1.86925 1.91543 1.89709 1.93833 1.99268 1.88798 1.88086 1.91611 1.91390 1.86793 1.98311 1.89148 1.87950 1.92420 1.88256 1.90117 2.07634 2.13060 2.07450 1.93491 1.90998 1.91402 1.91438 1.91427 1.87530 2.10929 2.10595 2.06721 2.10373 2.09985 2.07955 2.10512 2.09952 2.07853 2.11637 2.08789 2.07893 2.11649 2.08733 2.07936 2.09962 2.08639 2.09717 2.09839 2.08578 2.09900 1.92658 2.14246 2.21410 2.08498 2.09846 2.09974 2.07237 2.10623 2.10458 2.07227 2.10651 2.10440 2.00474 2.12487 2.15355 2.08087 2.08065 2.12167 3.17064 3.10304 -3.04237 -0.01564 1.49022 -0.65497 -2.70907 -1.51360 2.62440 0.57030 0.01899 -3.13184 3.03682 -0.11402 0.00770 -3.12637 -0.01321 3.13809 0.00316 3.13709 -3.12856 1.01596 -0.99797 -1.01769 3.12682 1.11290 1.12257 -1.01610 -3.03002 3.09687 -1.05921 1.01471 0.95014 3.07725 -1.13202 -1.17278 0.95433 3.02824 -0.87309 2.33267 1.21078 -1.86664 -2.97438 0.23139 3.12200 1.00816 -1.04482 -1.03794 3.13141 1.07843 1.00963 -1.10421 3.12600 -3.08658 0.04392 -0.00707 3.12342 3.08492 -0.05175 0.00743 -3.12923 1.54484 -1.55482 -2.62710 0.55642 -0.57138 2.61215 -3.10369 0.04040 -0.00311 3.14097 3.10417 -0.04061 0.00352 -3.14126 0.00278 -3.14139 -3.12784 0.01118 -0.00350 3.14117 3.13321 -0.00529 0.00204 -3.13752 3.14115 0.00159 -0.00283 3.13630 -3.14125 -0.00212 0.00126 3.14125 -3.13774 0.00225 -0.00091 -3.14089 3.13758 -0.00241 -3.13999 -0.00132 -0.00043 3.13824 3.14038 0.00171 0.00124 -3.13743 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00000 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 -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 0.00000 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 0.00000 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 -0.00000 -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 0.00000 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 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0469,-.1749,-.677;3.3436,-1.2846,-1.0208;4.0244,-2.2457,-.3343;5.4394,-.6387,-1.0633;1.552,-2.0381,2.2509;1.192,-.5815,.0995;-.3414,-.6075,-.1835;1.8933,-1.282,-1.1102;1.7472,.8395,.2689;-1.1933,.0617,.9054;-2.6582,.0185,.5441;1.4221,-1.3855,1.3071;1.442,1.8065,-.697;2.6078,1.1795,1.3144;-3.4554,-1.0714,.9095;-3.2381,1.0459,-.208;1.9811,3.0872,-.6108;3.1481,2.4636,1.4013;4.2024,-.3341,-1.4318;2.8367,3.4218,.4401;-4.7983,-1.1409,.5416;-4.5789,.9974,-.5864;5.2714,-1.8144,-.3945;-5.3418,-.101,-.2048;-.6482,-1.6499,-.3049;-.5121,-.1105,-1.1406;1.553,-2.3125,-1.1979;1.6185,-.7411,-2.0146;-.8752,1.0996,1.0292;-1.0346,-.4461,1.8607;.7903,1.5631,-1.5275;2.8688,.446,2.068;-3.0253,-1.8791,1.4921;-2.6369,1.8999,-.5018;1.7338,3.8233,-1.3673;3.8141,2.7083,2.2209;3.8888,.534,-1.9888;3.2561,4.4193,.506;-5.4078,-1.9872,.8327;-5.0195,1.8,-1.1643;6.0849,-2.3657,.0504; 0.4692580 0.0950140 0.0873400 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= 638 RedAO= T EigKep= 1.16D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.95D-07 NBFU= 635 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= 648 647 647 647 648 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77875292461 -1413.77875292 1 1.408469124500e+03 -7.306235227130e+03 2.484280796220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12702 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.79D+02 6.96D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 4.86D+01 1.07D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 6.52D-01 5.70D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.75D-03 3.61D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 6.86D-06 2.76D-04. 119 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.39D-08 1.25D-05. 46 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 1.98D-11 3.57D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 2.58D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 783 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.227 22.749 369.432 47.014 -51.837 308.787 413.177 27.363 397.946 56.257 -64.719 339.274 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64884.800S 2021-07-13T12:21:28.000 -101.55718 -14.40885 -14.34826 -14.32542 -14.31670 -10.24399 -10.24374 -10.23855 -10.23304 -10.22615 -10.22596 -10.19877 -10.18857 -10.18641 -10.18640 -10.18514 -10.18101 -10.18098 -10.18053 -10.18040 -10.17918 -10.17884 -10.17783 -10.17281 -9.47175 -7.23613 -7.22671 -7.22639 -1.09096 -0.93290 -0.91655 -0.89512 -0.87907 -0.85554 -0.84794 -0.82840 -0.77866 -0.76007 -0.75491 -0.74859 -0.72374 -0.68717 -0.64204 -0.63559 -0.62345 -0.61545 -0.60736 -0.59678 -0.58439 -0.54807 -0.53873 -0.51425 -0.50326 -0.49072 -0.48485 -0.47558 -0.46509 -0.45663 -0.45146 -0.44336 -0.43889 -0.43462 -0.42932 -0.42768 -0.41974 -0.41161 -0.40875 -0.40155 -0.38747 -0.37910 -0.37354 -0.36678 -0.36154 -0.35824 -0.35362 -0.34900 -0.34228 -0.34080 -0.33361 -0.33127 -0.32069 -0.30365 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2.15733 2.17538 2.18363 2.19681 2.20577 2.21578 2.23263 2.24655 2.26029 2.26963 2.28207 2.29377 2.30342 2.31933 2.32675 2.33144 2.34178 2.34866 2.36966 2.38797 2.40139 2.40354 2.41434 2.41714 2.42226 2.43276 2.44264 2.45321 2.45976 2.47061 2.47737 2.51406 2.53407 2.54416 2.55007 2.55804 2.59015 2.60008 2.61270 2.62389 2.63248 2.63421 2.64520 2.65689 2.66953 2.67310 2.67815 2.68548 2.70109 2.70682 2.71442 2.72605 2.74119 2.74834 2.75093 2.75697 2.76780 2.77548 2.77742 2.78540 2.79502 2.79853 2.80156 2.80889 2.81338 2.82450 2.82742 2.84345 2.84524 2.86174 2.87040 2.87632 2.88948 2.89513 2.90482 2.91488 2.91976 2.92299 2.93086 2.93411 2.94501 2.94741 2.95731 2.98031 2.98463 2.99725 3.00844 3.01391 3.02609 3.05227 3.08461 3.09676 3.10442 3.11802 3.12834 3.15133 3.16558 3.18060 3.19230 3.21162 3.23334 3.23689 3.27487 3.30078 3.35113 3.38006 3.39659 3.43119 3.46171 3.49525 3.51610 3.52586 3.54801 3.57112 3.57708 3.61155 3.65353 3.67553 3.68230 3.69058 3.75001 3.80505 3.80955 3.82593 3.86327 3.87233 3.87826 3.95313 3.99304 3.99538 4.01387 4.03254 4.04082 4.06062 4.08416 4.13530 4.15154 4.15491 4.16792 4.17484 4.21678 4.27615 4.34196 4.40872 4.46292 4.64017 4.67657 4.80796 4.83781 4.85309 5.09000 5.43243 9.77374 23.55877 23.64045 23.80135 23.87122 23.89481 23.92565 23.93843 23.94867 23.95406 23.95833 23.97640 23.98931 24.06675 24.08401 24.09465 24.09948 24.17677 24.19509 24.38290 25.82803 26.10850 26.59337 35.48046 35.53822 35.67509 35.89841 215.76512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.348223 0.201636 -0.214366 -0.235232 -0.351804 1.246402 -0.306461 -0.656843 1.162712 -0.960019 0.859073 -0.341032 -0.315789 -0.726116 -0.293269 -0.349605 -0.425682 -0.505141 -0.215833 -0.186510 -0.723050 -0.830930 -0.011947 0.712327 0.200431 0.192656 0.230044 0.229028 0.179781 0.170768 0.165035 0.167613 0.164225 0.169205 0.166549 0.165407 0.208406 0.165344 0.182468 0.182486 0.179811 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.348223 0.201636 -0.214366 -0.235232 -0.351804 1.246402 0.086626 -0.197771 1.162712 -0.609470 0.859073 -0.341032 -0.150754 -0.558503 -0.129043 -0.180400 -0.259133 -0.339734 -0.007427 -0.021166 -0.540582 -0.648444 0.167864 0.712327 0.00000 -7.74910424e-01 1.82064580e+00 -1.87450124e+00 4.02227376e+02 2.27486838e+01 3.69431911e+02 4.70140573e+01 -5.18366997e+01 3.08786704e+02 -0.0025 -0.0022 -0.0019 3.6801 4.6477 12.7432 21.0455 25.5130 29.2105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3885 25.3134 29.1422 35.8361 40.9687 64.9792 73.6093 84.3172 118.8090 128.0935 141.3098 176.2410 202.8176 238.4402 256.0659 271.5417 286.1432 358.4198 374.1475 382.5901 392.5950 411.5215 418.4659 424.4581 443.1969 444.0397 529.7463 535.1387 623.0217 632.2006 636.8950 644.0570 659.3975 684.1701 690.2132 708.6139 711.9927 732.6407 760.3057 783.6192 789.3413 824.2910 836.5979 856.2912 858.1797 871.7605 893.7304 909.0386 913.1896 933.6653 964.9572 986.7551 995.0733 995.7502 997.3004 1014.8843 1015.5247 1026.0650 1031.8170 1043.4349 1064.9793 1071.6159 1090.5713 1091.8446 1123.6302 1128.7429 1139.2726 1181.1263 1182.5700 1193.8372 1202.0545 1219.6469 1228.0444 1237.1130 1263.1703 1287.7725 1316.0487 1318.2724 1323.2947 1326.9656 1345.0370 1358.8429 1368.4699 1381.4235 1395.8079 1409.5363 1432.2847 1471.6568 1473.8875 1481.7775 1488.8352 1501.3294 1514.9778 1528.0730 1537.8648 1611.6386 1620.8618 1627.3767 1639.2146 2303.7863 3042.7609 3053.5318 3083.3295 3101.1074 3104.9601 3160.2335 3169.2456 3171.2740 3171.8704 3176.5489 3184.5352 3191.4094 3196.9706 3199.5327 3201.7007 3263.1755 3272.0361 6.2280 3.9394 6.1401 6.4528 4.7125 5.0062 6.7761 4.6568 8.3238 9.1454 7.9353 5.3660 5.5280 5.3225 3.5132 5.3545 3.6633 4.6168 4.4310 4.0848 3.8802 2.8766 2.9153 2.7285 5.3550 6.5765 2.9184 3.3505 6.4014 5.9595 5.5381 6.8672 4.3896 3.7017 4.2852 2.2281 2.7257 4.4508 3.0518 1.9416 1.5521 2.4096 1.2495 1.2623 2.3399 2.2734 1.4310 1.4996 5.6085 1.4719 1.3896 1.3646 3.0293 1.5092 2.5797 1.3273 6.1225 4.3327 3.1001 3.5723 3.3056 2.5249 2.8940 2.6422 1.7825 1.9047 1.5246 1.1014 2.5868 1.4731 1.1223 1.1556 2.8139 1.8511 2.3154 2.2665 2.2151 1.7347 1.9789 2.7230 2.1271 1.6570 1.3479 1.4484 1.7711 1.3372 2.5324 2.2921 2.1798 1.1136 1.3377 1.1217 2.3099 1.9824 3.3753 6.5479 5.4331 5.8084 5.3749 12.6771 1.0591 1.0621 1.1020 1.0590 1.1051 1.1099 1.0865 1.0900 1.0902 1.0885 1.0918 1.0942 1.0981 1.0943 1.0945 1.0953 1.0990 0.0015 0.0015 0.0031 0.0049 0.0047 0.0125 0.0216 0.0195 0.0692 0.0884 0.0934 0.0982 0.1340 0.1783 0.1357 0.2326 0.1767 0.3494 0.3655 0.3523 0.3524 0.2870 0.3008 0.2896 0.6197 0.7640 0.4825 0.5653 1.4640 1.4034 1.3236 1.6783 1.1245 1.0209 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF47/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenbuconazole CONF47 water 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 35 14 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 34.9688527 14.0030740 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 3 2 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 14.2400000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1999.7438520465 41 41 41 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 -0.0465724338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.455159 0.000000 11.268500 1.363318 0.000000 12.500863 2.193551 2.261893 0.000000 9.272763 3.805406 3.583124 5.296597 0.000000 8.285383 2.525543 3.313628 4.404039 2.622932 0.000000 6.737463 3.839102 4.665537 5.847506 3.399674 1.559571 0.000000 9.018829 1.453042 2.464287 3.604336 3.461948 1.563903 2.511518 0.000000 8.902764 2.953546 3.881764 4.194308 3.499598 1.534993 2.580862 2.534573 0.000000 6.068247 5.109394 5.838298 6.954100 3.708957 2.598679 1.535944 3.923675 3.107551 0.000000 4.559503 6.337778 7.110212 8.281683 4.986818 3.921947 2.507672 5.014331 4.489648 1.509346 0.000000 8.782095 3.020103 3.194686 4.723877 1.154812 1.468861 2.436599 2.464952 2.476701 3.015971 4.381993 0.000000 8.717023 3.643616 4.818848 4.700314 4.845972 2.529731 3.044943 3.148549 1.400441 3.543568 4.642002 3.769021 0.000000 9.950503 3.473644 4.056717 4.120337 3.513548 2.565464 3.759653 3.528217 1.396177 3.983148 5.447169 2.825791 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10.374923 6.637227 6.032631 4.546871 6.893888 6.843994 3.817653 2.434049 6.272096 7.011608 7.799498 1.394074 2.788995 8.072488 8.767977 9.249757 8.895022 0.000000 2.733737 8.255968 9.197712 10.162209 7.406187 6.022177 4.549043 6.881758 6.385583 3.816112 2.434163 6.728645 6.075978 7.436024 2.789160 1.393976 6.884834 8.112161 8.921798 7.869026 2.427503 0.000000 12.430114 2.095122 1.320880 1.362933 4.569704 4.290144 5.745017 3.493937 4.461293 6.855817 8.192594 4.230434 5.278913 4.356409 8.854968 8.979316 5.907487 5.102378 2.099938 5.834570 10.135549 10.245533 0.000000 1.770744 8.803555 9.609539 10.828732 7.570175 6.558569 5.026024 7.386552 7.166820 4.297560 2.788762 7.048854 7.064043 8.194166 2.396198 2.396054 7.997140 9.013101 9.625598 8.928243 1.390692 1.390708 10.752333 0.000000 6.577008 4.071855 4.710543 6.217458 3.394620 2.165982 1.093393 2.691274 3.502062 2.165998 2.746709 2.637138 4.058263 4.607531 3.112873 3.739603 5.426506 5.851863 5.150678 6.198527 4.266040 4.747376 5.922583 4.943617 0.000000 6.551523 4.032218 5.078303 5.975393 4.413378 2.159522 1.091851 2.675639 2.827252 2.163238 2.731349 3.370084 2.773068 4.174265 3.713402 3.104545 4.089216 5.146268 4.728758 5.117582 4.718402 4.251275 6.075246 4.919575 1.756903 0.000000 8.876814 2.072205 2.618860 4.233683 3.459667 2.193112 2.743145 1.088742 3.481981 4.195554 5.118761 2.674209 4.150819 4.429250 5.573647 5.934077 5.448351 5.666692 3.314822 6.100253 6.688597 6.994901 3.836726 7.308571 2.466093 3.019350 0.000000 8.786270 2.063664 3.297829 3.938866 4.458749 2.162510 2.685537 1.088979 2.780082 4.132422 5.041181 3.389235 2.873555 3.968515 5.865499 5.481230 4.093632 4.927248 2.679875 4.983871 6.918787 6.593155 4.137646 7.220205 2.981091 2.387670 1.772131 0.000000 6.528765 5.261634 6.087402 6.875654 4.150796 2.822053 2.160942 4.232446 2.742762 1.092617 2.140799 3.395641 2.974695 3.495576 3.374205 2.667756 3.846860 4.264510 5.821848 4.417857 4.544063 4.041997 6.949749 4.786962 3.064516 2.510785 4.743244 4.344099 0.000000 6.531554 5.307953 5.800874 7.106311 3.062206 2.842222 2.164572 4.254142 3.453281 1.093523 2.141392 2.687797 4.213041 4.025928 2.675172 3.370678 5.261820 5.115895 6.187010 5.653785 4.048283 4.542469 6.835491 4.789371 2.507699 3.064884 4.419758 4.705732 1.762402 0.000000 8.072488 3.858189 5.137205 5.165085 5.274977 2.721761 2.792643 3.079858 2.160163 3.479655 4.309176 4.138629 1.083331 3.395115 5.559305 4.270430 2.140353 3.866277 3.905293 3.393193 6.544134 5.480311 5.724655 6.490126 3.726631 2.155672 3.963675 2.496527 3.086332 4.341363 0.000000 10.307319 3.572278 3.788366 4.194014 2.817496 2.782538 4.060138 3.746858 2.156338 4.242680 5.749124 2.454843 3.395941 1.083592 6.606114 6.544816 3.865239 2.143207 3.825644 3.392156 7.977015 7.925761 4.116530 8.536942 4.732116 4.694150 4.472912 4.431681 3.940037 4.009376 4.300708 0.000000 4.876724 6.872415 7.291661 8.928590 4.642452 4.626976 3.409929 5.596501 5.627052 2.732570 2.152804 4.478512 6.191310 6.412358 1.084846 3.389911 7.358654 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5.602143 7.258195 7.683024 5.487392 4.749399 7.522767 8.714825 2.474420 4.956646 9.465962 10.441173 10.037125 10.780164 0.000000 2.871900 8.914926 9.942290 10.739944 8.341394 6.771389 5.351840 7.568874 6.983174 4.684523 3.415845 7.599267 6.478336 8.043914 3.871903 2.157873 7.139413 8.586768 9.469394 8.180669 3.407055 1.082752 10.934304 2.153657 5.634595 4.895641 7.753118 7.158441 4.741007 5.484101 5.825944 8.631709 4.956720 2.474986 7.052798 9.503535 9.035470 8.839423 4.299077 0.000000 13.333108 3.135483 2.099501 2.153962 5.049394 5.208254 6.666617 4.482331 5.397851 7.719830 9.075750 4.927643 6.286741 5.124102 9.665977 9.930989 6.856607 5.811372 3.141343 6.648215 10.962912 11.199636 1.078758 11.651783 6.780348 7.072803 4.701005 5.181895 7.836415 7.592699 6.779285 4.724380 9.236366 9.724706 7.697132 5.967672 4.170143 7.365186 11.525474 11.922086 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0469,-.1749,-.677;3.3436,-1.2846,-1.0208;4.0244,-2.2457,-.3343;5.4394,-.6387,-1.0633;1.552,-2.0381,2.2509;1.192,-.5815,.0995;-.3414,-.6075,-.1835;1.8933,-1.282,-1.1102;1.7472,.8395,.2689;-1.1933,.0617,.9054;-2.6582,.0185,.5441;1.4221,-1.3855,1.3071;1.442,1.8065,-.697;2.6078,1.1795,1.3144;-3.4554,-1.0714,.9095;-3.2381,1.0459,-.208;1.9811,3.0872,-.6108;3.1481,2.4636,1.4013;4.2024,-.3341,-1.4318;2.8367,3.4218,.4401;-4.7983,-1.1409,.5416;-4.5789,.9974,-.5864;5.2714,-1.8144,-.3945;-5.3418,-.101,-.2048;-.6482,-1.6499,-.3049;-.5121,-.1105,-1.1406;1.553,-2.3125,-1.1979;1.6185,-.7411,-2.0146;-.8752,1.0996,1.0292;-1.0346,-.4461,1.8607;.7903,1.5631,-1.5275;2.8688,.446,2.068;-3.0253,-1.8791,1.4921;-2.6369,1.8999,-.5018;1.7338,3.8233,-1.3673;3.8141,2.7083,2.2209;3.8888,.534,-1.9888;3.2561,4.4193,.506;-5.4078,-1.9872,.8327;-5.0195,1.8,-1.1643;6.0849,-2.3657,.0504; 0.4692580 0.0950140 0.0873400 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= 638 RedAO= T EigKep= 1.16D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.95D-07 NBFU= 635 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= 647 647 647 647 647 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77875292479 -1413.77875292 1 1.408469125429e+03 -7.306235227139e+03 2.484280795300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.44264 2.45321 2.45976 2.47061 2.47737 2.51406 2.53407 2.54416 2.55007 2.55804 2.59015 2.60008 2.61270 2.62389 2.63248 2.63421 2.64520 2.65689 2.66953 2.67310 2.67815 2.68548 2.70109 2.70682 2.71442 2.72605 2.74119 2.74834 2.75093 2.75697 2.76780 2.77548 2.77742 2.78540 2.79502 2.79853 2.80156 2.80889 2.81338 2.82450 2.82742 2.84345 2.84524 2.86174 2.87040 2.87632 2.88948 2.89513 2.90482 2.91488 2.91976 2.92299 2.93086 2.93411 2.94501 2.94741 2.95731 2.98031 2.98463 2.99725 3.00844 3.01391 3.02609 3.05227 3.08461 3.09676 3.10442 3.11802 3.12834 3.15133 3.16558 3.18060 3.19230 3.21162 3.23334 3.23689 3.27487 3.30078 3.35113 3.38006 3.39659 3.43119 3.46171 3.49525 3.51610 3.52586 3.54801 3.57112 3.57708 3.61155 3.65353 3.67553 3.68230 3.69058 3.75001 3.80505 3.80955 3.82593 3.86327 3.87233 3.87826 3.95313 3.99304 3.99538 4.01387 4.03254 4.04082 4.06062 4.08416 4.13530 4.15154 4.15491 4.16792 4.17484 4.21678 4.27615 4.34196 4.40872 4.46292 4.64017 4.67657 4.80796 4.83781 4.85309 5.09000 5.43243 9.77374 23.55877 23.64045 23.80135 23.87122 23.89481 23.92565 23.93843 23.94867 23.95406 23.95833 23.97640 23.98931 24.06675 24.08401 24.09465 24.09948 24.17677 24.19509 24.38290 25.82803 26.10850 26.59337 35.48046 35.53822 35.67509 35.89841 215.76512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.348223 0.201636 -0.214365 -0.235232 -0.351804 1.246402 -0.306461 -0.656843 1.162712 -0.960019 0.859073 -0.341032 -0.315789 -0.726116 -0.293269 -0.349605 -0.425682 -0.505141 -0.215832 -0.186510 -0.723050 -0.830930 -0.011947 0.712328 0.200431 0.192656 0.230044 0.229028 0.179781 0.170768 0.165035 0.167613 0.164225 0.169205 0.166549 0.165407 0.208406 0.165344 0.182468 0.182486 0.179811 -0.00000 -1.9696 4.6276 -4.7645 6.9278 -201.7837 -146.3181 -151.4760 13.4108 -2.7888 3.6360 -35.2578 20.2078 15.0499 13.4108 -2.7888 3.6360 1.0297 58.8326 -42.9179 -21.3941 16.0716 61.3795 -4.6971 27.8298 -31.0513 33.2268 -15177.4234 -2200.1271 -1054.0866 -52.0035 295.9755 193.8233 19.5099 -26.7488 60.5897 -2365.7100 -2365.4765 -580.0722 -57.9637 -18.1185 69.0027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES07 PAULAPLA 2021-07-13T00:00:00.000 0 Wavefunction fenbuconazoleCONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7787529 RMSD=3.975e-09 Dipole=1.574788,2.188195,-0.4010393 Quadrupole=-27.2443736,10.4747987,16.7695748,3.7380924,-7.0171371,-0.4866897 PG=C01 [X(C19H17Cl1N4)] 0 6.4022808281 -1.1768290249 2.6622410408 0 -3.5229822017 1.2520120472 0.4485958585 0 -4.5792652592 0.431877018 0.7137022937 0 -5.1846339739 2.0631633691 -0.7314938159 0 -2.437593225 -2.3817832084 0.1346230026 0 -1.3642907952 0.0092729583 0.0314424815 0 0.0521701036 -0.1294179951 0.6691458145 0 -2.1867327054 0.9741045022 0.9471298902 0 -1.3264855088 0.5601808256 -1.4007844982 0 1.0098034279 -1.0370133378 -0.1171953734 0 2.362832143 -1.0962904653 0.5490825009 0 -1.9870253334 -1.3205132165 0.0691565133 0 -0.5897969593 1.7223876309 -1.6611697072 0 -2.0633430573 -0.0168917662 -2.4368052252 0 2.6348686262 -2.048495355 1.5372306461 0 3.3579824797 -0.1670002113 0.2272070488 0 -0.585970117 2.2871885385 -2.9336557357 0 -2.0593296347 0.5489557161 -3.7128119717 0 -3.9027187378 2.2043937132 -0.4224554585 0 -1.3207664849 1.7019706749 -3.9660954132 0 3.8663445893 -2.0823429531 2.1897365239 0 4.59661671 -0.182727122 0.8665083722 0 -5.54661334 0.9640916501 -0.0113566074 0 4.8326178657 -1.1440787512 1.8433270324 0 -0.067824892 -0.5112580512 1.6866464048 0 0.4798038997 0.8718000474 0.7517868568 0 -2.2739791902 0.558904541 1.9498048705 0 -1.6506392598 1.9203930943 1.0020478405 0 1.1174206599 -0.6562799971 -1.1356610268 0 0.5889462741 -2.0439338602 -0.1863486627 0 -0.0232133413 2.199255383 -0.870482466 0 -2.6507836228 -0.9097607872 -2.2582802251 0 1.8768080345 -2.777826479 1.8023910563 0 3.1669125023 0.5799043586 -0.5360686203 0 -0.0098601366 3.1869601935 -3.1173524217 0 -2.6376535648 0.0857498717 -4.5041087404 0 -3.2295821607 2.9638410922 -0.7864798197 0 -1.3172731805 2.1428352829 -4.9564286931 0 4.0681854727 -2.8258870735 2.9505668661 0 5.3618845325 0.5378334236 0.6066834465 0 -6.5438800752 0.552815332 -0.016754468 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4023,-1.1768,2.6622;-3.523,1.252,.4486;-4.5793,.4319,.7137;-5.1846,2.0632,-.7315;-2.4376,-2.3818,.1346;-1.3643,.0093,.0314;.0522,-.1294,.6691;-2.1867,.9741,.9471;-1.3265,.5602,-1.4008;1.0098,-1.037,-.1172;2.3628,-1.0963,.5491;-1.987,-1.3205,.0692;-.5898,1.7224,-1.6612;-2.0633,-.0169,-2.4368;2.6349,-2.0485,1.5372;3.358,-.167,.2272;-.586,2.2872,-2.9337;-2.0593,.549,-3.7128;-3.9027,2.2044,-.4225;-1.3208,1.702,-3.9661;3.8663,-2.0823,2.1897;4.5966,-.1827,.8665;-5.5466,.9641,-.0114;4.8326,-1.1441,1.8433;-.0678,-.5113,1.6866;.4798,.8718,.7518;-2.274,.5589,1.9498;-1.6506,1.9204,1.002;1.1174,-.6563,-1.1357;.5889,-2.0439,-.1863;-.0232,2.1993,-.8705;-2.6508,-.9098,-2.2583;1.8768,-2.7778,1.8024;3.1669,.5799,-.5361;-.0099,3.187,-3.1174;-2.6377,.0858,-4.5041;-3.2296,2.9638,-.7865;-1.3173,2.1428,-4.9564;4.0682,-2.8259,2.9506;5.3619,.5378,.6067;-6.5439,.5528,-.0168; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF47/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 fenbuconazole CONF47 water 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 35 14 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 34.9688527 14.0030740 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 3 2 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 14.2400000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1999.7438520465 41 41 41 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 -0.0465724338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.455159 0.000000 11.268500 1.363318 0.000000 12.500863 2.193551 2.261893 0.000000 9.272763 3.805406 3.583124 5.296597 0.000000 8.285383 2.525543 3.313628 4.404039 2.622932 0.000000 6.737463 3.839102 4.665537 5.847506 3.399674 1.559571 0.000000 9.018829 1.453042 2.464287 3.604336 3.461948 1.563903 2.511518 0.000000 8.902764 2.953546 3.881764 4.194308 3.499598 1.534993 2.580862 2.534573 0.000000 6.068247 5.109394 5.838298 6.954100 3.708957 2.598679 1.535944 3.923675 3.107551 0.000000 4.559503 6.337778 7.110212 8.281683 4.986818 3.921947 2.507672 5.014331 4.489648 1.509346 0.000000 8.782095 3.020103 3.194686 4.723877 1.154812 1.468861 2.436599 2.464952 2.476701 3.015971 4.381993 0.000000 8.717023 3.643616 4.818848 4.700314 4.845972 2.529731 3.044943 3.148549 1.400441 3.543568 4.642002 3.769021 0.000000 9.950503 3.473644 4.056717 4.120337 3.513548 2.565464 3.759653 3.528217 1.396177 3.983148 5.447169 2.825791 2.407912 0.000000 4.027263 7.070898 7.672951 9.121265 5.273354 4.742898 3.332681 5.721203 5.579377 2.530031 1.398976 4.903785 5.903202 6.480244 0.000000 4.027021 7.029245 7.974662 8.880824 6.205041 4.729615 3.335434 5.706512 5.012324 2.527742 1.399110 5.470346 4.766625 6.042372 2.403972 0.000000 9.599434 4.597527 5.717675 5.103667 5.885757 3.819226 4.384905 4.398537 2.424998 4.639963 5.680918 4.898505 1.392205 2.781776 7.011475 5.618617 0.000000 10.733987 4.466977 5.094881 4.576965 4.851296 3.846268 4.911230 4.681030 2.425419 4.986315 6.358152 4.219411 2.783111 1.395848 7.506344 6.736736 2.408179 0.000000 11.275683 1.345348 2.211422 1.326182 4.846643 3.386472 4.720108 2.516741 3.208978 5.893452 7.148114 4.041848 3.569621 3.517814 8.041610 7.665726 4.160986 4.118860 0.000000 10.576757 4.953960 5.842214 5.051988 5.894085 4.341363 5.169565 5.041772 2.807942 5.267601 6.464209 5.085525 2.418143 2.417568 7.745944 6.554962 1.395829 1.392505 4.413195 0.000000 2.733896 8.291661 8.934669 10.374923 6.637227 6.032631 4.546871 6.893888 6.843994 3.817653 2.434049 6.272096 7.011608 7.799498 1.394074 2.788995 8.072488 8.767977 9.249757 8.895022 0.000000 2.733737 8.255968 9.197712 10.162209 7.406187 6.022177 4.549043 6.881758 6.385583 3.816112 2.434163 6.728645 6.075978 7.436024 2.789160 1.393976 6.884834 8.112161 8.921798 7.869026 2.427503 0.000000 12.430114 2.095122 1.320880 1.362933 4.569704 4.290144 5.745017 3.493937 4.461293 6.855817 8.192594 4.230434 5.278913 4.356409 8.854968 8.979316 5.907487 5.102378 2.099938 5.834570 10.135549 10.245533 0.000000 1.770744 8.803555 9.609539 10.828732 7.570175 6.558569 5.026024 7.386552 7.166820 4.297560 2.788762 7.048854 7.064043 8.194166 2.396198 2.396054 7.997140 9.013101 9.625598 8.928243 1.390692 1.390708 10.752333 0.000000 6.577008 4.071855 4.710543 6.217458 3.394620 2.165982 1.093393 2.691274 3.502062 2.165998 2.746709 2.637138 4.058263 4.607531 3.112873 3.739603 5.426506 5.851863 5.150678 6.198527 4.266040 4.747376 5.922583 4.943617 0.000000 6.551523 4.032218 5.078303 5.975393 4.413378 2.159522 1.091851 2.675639 2.827252 2.163238 2.731349 3.370084 2.773068 4.174265 3.713402 3.104545 4.089216 5.146268 4.728758 5.117582 4.718402 4.251275 6.075246 4.919575 1.756903 0.000000 8.876814 2.072205 2.618860 4.233683 3.459667 2.193112 2.743145 1.088742 3.481981 4.195554 5.118761 2.674209 4.150819 4.429250 5.573647 5.934077 5.448351 5.666692 3.314822 6.100253 6.688597 6.994901 3.836726 7.308571 2.466093 3.019350 0.000000 8.786270 2.063664 3.297829 3.938866 4.458749 2.162510 2.685537 1.088979 2.780082 4.132422 5.041181 3.389235 2.873555 3.968515 5.865499 5.481230 4.093632 4.927248 2.679875 4.983871 6.918787 6.593155 4.137646 7.220205 2.981091 2.387670 1.772131 0.000000 6.528765 5.261634 6.087402 6.875654 4.150796 2.822053 2.160942 4.232446 2.742762 1.092617 2.140799 3.395641 2.974695 3.495576 3.374205 2.667756 3.846860 4.264510 5.821848 4.417857 4.544063 4.041997 6.949749 4.786962 3.064516 2.510785 4.743244 4.344099 0.000000 6.531554 5.307953 5.800874 7.106311 3.062206 2.842222 2.164572 4.254142 3.453281 1.093523 2.141392 2.687797 4.213041 4.025928 2.675172 3.370678 5.261820 5.115895 6.187010 5.653785 4.048283 4.542469 6.835491 4.789371 2.507699 3.064884 4.419758 4.705732 1.762402 0.000000 8.072488 3.858189 5.137205 5.165085 5.274977 2.721761 2.792643 3.079858 2.160163 3.479655 4.309176 4.138629 1.083331 3.395115 5.559305 4.270430 2.140353 3.866277 3.905293 3.393193 6.544134 5.480311 5.724655 6.490126 3.726631 2.155672 3.963675 2.496527 3.086332 4.341363 0.000000 10.307319 3.572278 3.788366 4.194014 2.817496 2.782538 4.060138 3.746858 2.156338 4.242680 5.749124 2.454843 3.395941 1.083592 6.606114 6.544816 3.865239 2.143207 3.825644 3.392156 7.977015 7.925761 4.116530 8.536942 4.732116 4.694150 4.472912 4.431681 3.940037 4.009376 4.300708 0.000000 4.876724 6.872415 7.291661 8.928590 4.642452 4.626976 3.409929 5.596501 5.627052 2.732570 2.152804 4.478512 6.191310 6.412358 1.084846 3.389911 7.358654 7.548386 7.948295 7.972986 2.142893 3.873987 8.508749 3.377517 2.988700 4.046624 5.327714 5.929309 3.702672 2.480377 5.960342 6.362217 0.000000 4.876772 6.795291 7.847745 8.484490 6.374316 4.602118 3.414279 5.569272 4.575888 2.728186 2.152609 5.526388 4.084604 5.596833 3.389709 1.084880 4.769420 6.116066 7.254761 5.758765 3.873858 2.143101 8.737760 3.377605 4.073650 2.994049 5.981915 5.231780 2.467403 3.694962 3.593193 6.247456 4.290352 0.000000 9.672740 5.366753 6.568632 5.808057 6.890583 4.674087 5.033863 5.114247 3.402951 5.280399 6.117079 5.863475 2.145173 3.865825 7.487972 5.811841 1.084083 3.393223 4.835520 2.155002 8.423521 6.960285 6.726365 8.174095 6.062886 4.535414 6.140765 4.611486 4.468597 6.025911 2.454417 4.949303 7.958773 4.853004 0.000000 11.604787 5.164616 5.578101 4.962852 5.258001 4.711531 5.834725 5.541526 3.402186 5.814598 7.206720 4.828628 3.867118 2.148048 8.297727 7.641785 3.394416 1.084052 4.769584 2.153095 9.581763 9.013893 5.423869 9.879644 6.729479 6.161238 6.481445 5.887094 5.098787 5.795649 4.950297 2.456615 8.267549 7.048583 4.294869 0.000000 11.036830 2.131163 3.237751 2.153247 5.481914 3.588563 4.738881 2.837603 3.126776 5.867467 7.038714 4.542219 3.045448 3.601174 8.056980 7.363813 3.472306 3.970464 1.078140 3.917378 9.201848 8.595502 3.157285 9.422842 5.309367 4.527963 3.766185 2.603973 5.667772 6.326067 3.297340 4.184017 8.108281 6.830886 3.981125 4.738624 0.000000 11.342655 5.905337 6.761535 5.728255 6.902615 5.425233 6.219775 6.080616 3.891977 6.240585 7.371958 6.140021 3.400695 3.401403 8.680685 7.352784 2.155749 2.153528 5.219696 1.084036 9.787221 8.619103 6.612903 9.739694 7.261940 6.117903 7.149838 5.971939 5.325509 6.626943 4.286342 4.286793 8.949677 6.487700 2.486308 2.485880 4.660413 0.000000 2.872373 8.973012 9.507628 11.093920 7.102952 6.787578 5.348290 7.587997 7.713766 4.686676 3.415679 6.872718 7.978203 8.631910 2.157836 3.871790 9.079030 9.661088 10.010810 9.868258 1.082802 3.407174 10.750874 2.153791 4.905261 5.602143 7.258195 7.683024 5.487392 4.749399 7.522767 8.714825 2.474420 4.956646 9.465962 10.441173 10.037125 10.780164 0.000000 2.871900 8.914926 9.942290 10.739944 8.341394 6.771389 5.351840 7.568874 6.983174 4.684523 3.415845 7.599267 6.478336 8.043914 3.871903 2.157873 7.139413 8.586768 9.469394 8.180669 3.407055 1.082752 10.934304 2.153657 5.634595 4.895641 7.753118 7.158441 4.741007 5.484101 5.825944 8.631709 4.956720 2.474986 7.052798 9.503535 9.035470 8.839423 4.299077 0.000000 13.333108 3.135483 2.099501 2.153962 5.049394 5.208254 6.666617 4.482331 5.397851 7.719830 9.075750 4.927643 6.286741 5.124102 9.665977 9.930989 6.856607 5.811372 3.141343 6.648215 10.962912 11.199636 1.078758 11.651783 6.780348 7.072803 4.701005 5.181895 7.836415 7.592699 6.779285 4.724380 9.236366 9.724706 7.697132 5.967672 4.170143 7.365186 11.525474 11.922086 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0469,-.1749,-.677;3.3436,-1.2846,-1.0208;4.0244,-2.2457,-.3343;5.4394,-.6387,-1.0633;1.552,-2.0381,2.2509;1.192,-.5815,.0995;-.3414,-.6075,-.1835;1.8933,-1.282,-1.1102;1.7472,.8395,.2689;-1.1933,.0617,.9054;-2.6582,.0185,.5441;1.4221,-1.3855,1.3071;1.442,1.8065,-.697;2.6078,1.1795,1.3144;-3.4554,-1.0714,.9095;-3.2381,1.0459,-.208;1.9811,3.0872,-.6108;3.1481,2.4636,1.4013;4.2024,-.3341,-1.4318;2.8367,3.4218,.4401;-4.7983,-1.1409,.5416;-4.5789,.9974,-.5864;5.2714,-1.8144,-.3945;-5.3418,-.101,-.2048;-.6482,-1.6499,-.3049;-.5121,-.1105,-1.1406;1.553,-2.3125,-1.1979;1.6185,-.7411,-2.0146;-.8752,1.0996,1.0292;-1.0346,-.4461,1.8607;.7903,1.5631,-1.5275;2.8688,.446,2.068;-3.0253,-1.8791,1.4921;-2.6369,1.8999,-.5018;1.7338,3.8233,-1.3673;3.8141,2.7083,2.2209;3.8888,.534,-1.9888;3.2561,4.4193,.506;-5.4078,-1.9872,.8327;-5.0195,1.8,-1.1643;6.0849,-2.3657,.0504; 0.4692580 0.0950140 0.0873400 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= 638 RedAO= T EigKep= 1.16D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.95D-07 NBFU= 635 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= 647 647 647 647 647 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77875292479 -1413.77875292 1 1.408469125429e+03 -7.306235227139e+03 2.484280795300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 5.1059 242.83 0.0058 0.000 85 89 -0.13622 85 91 -0.33039 88 90 0.58576 -1413.59111509 2 Singlet-A 5.2640 235.53 0.0041 0.000 86 89 0.44326 86 92 0.12736 87 89 0.13983 87 92 -0.41494 88 89 0.17793 88 92 -0.19477 3 Singlet-A 5.4616 227.01 0.0659 0.000 86 89 -0.12361 87 92 0.11411 88 89 0.66710 4 Singlet-A 5.6006 221.38 0.2490 0.000 85 90 0.22744 88 91 0.65477 5 Singlet-A 5.6844 218.11 0.0101 0.000 87 89 0.15974 87 92 -0.14894 88 92 0.65737 6 Singlet-A 5.7970 213.88 0.0315 0.000 86 89 -0.11720 86 92 0.23782 87 89 0.52726 87 91 -0.17573 87 92 0.17114 87 93 0.15686 88 92 -0.12660 88 93 0.18484 7 Singlet-A 5.8495 211.96 0.0005 0.000 87 89 0.11597 88 94 0.47978 88 95 -0.40382 88 96 -0.11084 88 97 0.17599 8 Singlet-A 5.9075 209.87 0.0043 0.000 85 90 0.13778 86 92 -0.17099 87 89 -0.21377 87 91 -0.38680 87 93 0.22552 88 93 0.40842 9 Singlet-A 5.9518 208.31 0.0026 0.000 87 90 0.67707 88 90 0.14841 10 Singlet-A 5.9881 207.05 0.0014 0.000 87 91 0.51143 88 93 0.44107 PT29405.700S 2021-07-13T12:52:52.000 -101.55718 -14.40885 -14.34826 -14.32542 -14.31670 -10.24399 -10.24374 -10.23855 -10.23304 -10.22615 -10.22596 -10.19877 -10.18857 -10.18641 -10.18640 -10.18514 -10.18101 -10.18098 -10.18053 -10.18040 -10.17918 -10.17884 -10.17783 -10.17281 -9.47175 -7.23613 -7.22672 -7.22639 -1.09096 -0.93290 -0.91655 -0.89512 -0.87907 -0.85554 -0.84794 -0.82840 -0.77866 -0.76007 -0.75491 -0.74859 -0.72374 -0.68717 -0.64204 -0.63559 -0.62345 -0.61545 -0.60736 -0.59678 -0.58439 -0.54807 -0.53873 -0.51425 -0.50326 -0.49072 -0.48485 -0.47558 -0.46509 -0.45663 -0.45146 -0.44336 -0.43889 -0.43462 -0.42932 -0.42768 -0.41974 -0.41161 -0.40875 -0.40155 -0.38747 -0.37910 -0.37354 -0.36678 -0.36154 -0.35824 -0.35362 -0.34900 -0.34228 -0.34080 -0.33361 -0.33127 -0.32069 -0.30365 -0.29829 -0.27857 -0.26800 -0.26428 -0.26107 -0.24617 -0.02887 -0.02513 -0.02347 -0.02176 -0.01201 0.00192 0.00760 0.00870 0.01113 0.01329 0.01607 0.02178 0.02666 0.03099 0.03318 0.03703 0.04071 0.04516 0.04708 0.04919 0.05326 0.05754 0.06271 0.06438 0.06709 0.07201 0.07381 0.07513 0.08047 0.08469 0.08919 0.09013 0.09637 0.09790 0.10309 0.10403 0.10798 0.11253 0.11452 0.11674 0.12103 0.12206 0.12660 0.13277 0.13488 0.13699 0.13876 0.13978 0.14339 0.14663 0.14879 0.15423 0.15649 0.16067 0.16113 0.16689 0.16814 0.16986 0.17358 0.17706 0.17860 0.18271 0.18390 0.18514 0.18539 0.18821 0.19320 0.19569 0.19870 0.20521 0.20562 0.20754 0.21021 0.21235 0.21368 0.21500 0.21781 0.21913 0.22060 0.22386 0.22490 0.22822 0.23126 0.23263 0.23501 0.23814 0.23984 0.24175 0.24295 0.24723 0.25248 0.25506 0.25676 0.25777 0.25929 0.26572 0.26710 0.26950 0.27075 0.27395 0.27460 0.27620 0.28132 0.28413 0.28567 0.29057 0.29269 0.29486 0.29903 0.30171 0.30294 0.30724 0.31222 0.31493 0.31850 0.32297 0.32436 0.32850 0.33192 0.33355 0.33912 0.34305 0.34660 0.34975 0.35652 0.35892 0.36276 0.36730 0.36892 0.37773 0.38403 0.38765 0.38978 0.39771 0.40531 0.41416 0.42808 0.43928 0.44612 0.45046 0.45274 0.45893 0.46102 0.47960 0.48545 0.48956 0.50268 0.50396 0.52705 0.52930 0.53642 0.53903 0.54417 0.54781 0.55296 0.56092 0.56585 0.57445 0.57710 0.58361 0.58450 0.59165 0.59648 0.60232 0.60562 0.60726 0.61548 0.62133 0.62342 0.62940 0.63857 0.64388 0.65447 0.65753 0.65832 0.66735 0.66812 0.67327 0.67980 0.68125 0.68994 0.69072 0.69340 0.69828 0.70581 0.70774 0.71215 0.71676 0.72185 0.72477 0.72896 0.73429 0.73914 0.74673 0.75010 0.75261 0.76309 0.76479 0.77071 0.77182 0.78022 0.78891 0.79053 0.79635 0.80088 0.80256 0.80720 0.82007 0.82543 0.83349 0.84124 0.84246 0.84488 0.85552 0.85991 0.86117 0.86243 0.86624 0.86764 0.86889 0.87713 0.88310 0.88381 0.89037 0.89645 0.89855 0.90559 0.91421 0.92152 0.92965 0.93177 0.94040 0.94684 0.95548 0.95927 0.96620 0.96904 0.97765 0.99212 0.99283 0.99741 1.01292 1.02019 1.02372 1.02622 1.03706 1.04596 1.05370 1.05446 1.06678 1.07258 1.07679 1.08142 1.08459 1.09117 1.10570 1.10850 1.12178 1.12659 1.14543 1.15137 1.15343 1.16915 1.18382 1.18827 1.20188 1.20306 1.21315 1.23633 1.24898 1.27573 1.28585 1.29414 1.30885 1.31431 1.32225 1.32451 1.34300 1.34968 1.36713 1.38464 1.41163 1.41604 1.42793 1.44015 1.47695 1.48480 1.48725 1.49312 1.50229 1.50370 1.52134 1.52375 1.53993 1.54568 1.55028 1.55468 1.55994 1.56607 1.57689 1.59545 1.59914 1.60734 1.62150 1.62604 1.63453 1.63795 1.64937 1.65535 1.67024 1.67171 1.67967 1.68448 1.68772 1.69003 1.69951 1.70566 1.71126 1.71519 1.73781 1.74177 1.74949 1.75578 1.76101 1.76521 1.77451 1.78144 1.78397 1.79625 1.80197 1.80604 1.81698 1.82520 1.82681 1.83643 1.83861 1.86480 1.87346 1.88330 1.88895 1.90498 1.91509 1.93091 1.93155 1.94235 1.94674 1.95161 1.96204 1.96422 1.97043 1.97718 1.97814 1.98215 1.99229 2.00571 2.01256 2.03232 2.03953 2.05638 2.06126 2.07669 2.08114 2.09036 2.09763 2.11503 2.11759 2.13193 2.15733 2.17538 2.18363 2.19681 2.20577 2.21578 2.23263 2.24655 2.26029 2.26963 2.28207 2.29377 2.30342 2.31933 2.32675 2.33144 2.34178 2.34866 2.36966 2.38797 2.40139 2.40354 2.41434 2.41714 2.42226 2.43276 2.44264 2.45321 2.45976 2.47061 2.47737 2.51406 2.53407 2.54416 2.55007 2.55804 2.59015 2.60008 2.61270 2.62389 2.63248 2.63421 2.64520 2.65689 2.66953 2.67310 2.67815 2.68548 2.70109 2.70682 2.71442 2.72605 2.74119 2.74834 2.75093 2.75697 2.76780 2.77548 2.77742 2.78540 2.79502 2.79853 2.80156 2.80889 2.81338 2.82450 2.82742 2.84345 2.84524 2.86174 2.87040 2.87632 2.88948 2.89513 2.90482 2.91488 2.91976 2.92299 2.93086 2.93411 2.94501 2.94741 2.95731 2.98031 2.98463 2.99725 3.00844 3.01391 3.02609 3.05227 3.08461 3.09676 3.10442 3.11802 3.12834 3.15133 3.16558 3.18060 3.19230 3.21162 3.23334 3.23689 3.27487 3.30078 3.35113 3.38006 3.39659 3.43119 3.46171 3.49525 3.51610 3.52586 3.54801 3.57112 3.57708 3.61155 3.65353 3.67553 3.68230 3.69058 3.75001 3.80505 3.80955 3.82593 3.86327 3.87233 3.87826 3.95313 3.99304 3.99538 4.01387 4.03254 4.04082 4.06062 4.08416 4.13530 4.15154 4.15491 4.16792 4.17484 4.21678 4.27615 4.34196 4.40872 4.46292 4.64017 4.67657 4.80796 4.83781 4.85309 5.09000 5.43243 9.77374 23.55877 23.64045 23.80135 23.87122 23.89481 23.92565 23.93843 23.94867 23.95406 23.95833 23.97640 23.98931 24.06675 24.08401 24.09465 24.09948 24.17677 24.19509 24.38290 25.82803 26.10850 26.59337 35.48046 35.53822 35.67509 35.89841 215.76512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.348223 0.201636 -0.214365 -0.235232 -0.351804 1.246402 -0.306461 -0.656843 1.162712 -0.960019 0.859073 -0.341032 -0.315789 -0.726116 -0.293269 -0.349605 -0.425682 -0.505141 -0.215832 -0.186510 -0.723050 -0.830930 -0.011947 0.712328 0.200431 0.192656 0.230044 0.229028 0.179781 0.170768 0.165035 0.167613 0.164225 0.169205 0.166549 0.165407 0.208406 0.165344 0.182468 0.182486 0.179811 -0.00000 -1.9696 4.6276 -4.7645 6.9278 -201.7837 -146.3181 -151.4760 13.4108 -2.7888 3.6360 -35.2578 20.2078 15.0499 13.4108 -2.7888 3.6360 1.0297 58.8326 -42.9179 -21.3941 16.0716 61.3795 -4.6971 27.8298 -31.0513 33.2268 -15177.4234 -2200.1271 -1054.0866 -52.0035 295.9755 193.8233 19.5099 -26.7488 60.5897 -2365.7100 -2365.4765 -580.0722 -57.9637 -18.1185 69.0027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES07 PAULAPLA 2021-07-13T00:00:00.000 0 Electronic spectrum fenbuconazole CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7787529 RMSD=4.583e-09 PG=C01 [X(C19H17Cl1N4)] 0 6.4022808281 -1.1768290249 2.6622410408 0 -3.5229822017 1.2520120472 0.4485958585 0 -4.5792652592 0.431877018 0.7137022937 0 -5.1846339739 2.0631633691 -0.7314938159 0 -2.437593225 -2.3817832084 0.1346230026 0 -1.3642907952 0.0092729583 0.0314424815 0 0.0521701036 -0.1294179951 0.6691458145 0 -2.1867327054 0.9741045022 0.9471298902 0 -1.3264855088 0.5601808256 -1.4007844982 0 1.0098034279 -1.0370133378 -0.1171953734 0 2.362832143 -1.0962904653 0.5490825009 0 -1.9870253334 -1.3205132165 0.0691565133 0 -0.5897969593 1.7223876309 -1.6611697072 0 -2.0633430573 -0.0168917662 -2.4368052252 0 2.6348686262 -2.048495355 1.5372306461 0 3.3579824797 -0.1670002113 0.2272070488 0 -0.585970117 2.2871885385 -2.9336557357 0 -2.0593296347 0.5489557161 -3.7128119717 0 -3.9027187378 2.2043937132 -0.4224554585 0 -1.3207664849 1.7019706749 -3.9660954132 0 3.8663445893 -2.0823429531 2.1897365239 0 4.59661671 -0.182727122 0.8665083722 0 -5.54661334 0.9640916501 -0.0113566074 0 4.8326178657 -1.1440787512 1.8433270324 0 -0.067824892 -0.5112580512 1.6866464048 0 0.4798038997 0.8718000474 0.7517868568 0 -2.2739791902 0.558904541 1.9498048705 0 -1.6506392598 1.9203930943 1.0020478405 0 1.1174206599 -0.6562799971 -1.1356610268 0 0.5889462741 -2.0439338602 -0.1863486627 0 -0.0232133413 2.199255383 -0.870482466 0 -2.6507836228 -0.9097607872 -2.2582802251 0 1.8768080345 -2.777826479 1.8023910563 0 3.1669125023 0.5799043586 -0.5360686203 0 -0.0098601366 3.1869601935 -3.1173524217 0 -2.6376535648 0.0857498717 -4.5041087404 0 -3.2295821607 2.9638410922 -0.7864798197 0 -1.3172731805 2.1428352829 -4.9564286931 0 4.0681854727 -2.8258870735 2.9505668661 0 5.3618845325 0.5378334236 0.6066834465 0 -6.5438800752 0.552815332 -0.016754468 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4023,-1.1768,2.6622;-3.523,1.252,.4486;-4.5793,.4319,.7137;-5.1846,2.0632,-.7315;-2.4376,-2.3818,.1346;-1.3643,.0093,.0314;.0522,-.1294,.6691;-2.1867,.9741,.9471;-1.3265,.5602,-1.4008;1.0098,-1.037,-.1172;2.3628,-1.0963,.5491;-1.987,-1.3205,.0692;-.5898,1.7224,-1.6612;-2.0633,-.0169,-2.4368;2.6349,-2.0485,1.5372;3.358,-.167,.2272;-.586,2.2872,-2.9337;-2.0593,.549,-3.7128;-3.9027,2.2044,-.4225;-1.3208,1.702,-3.9661;3.8663,-2.0823,2.1897;4.5966,-.1827,.8665;-5.5466,.9641,-.0114;4.8326,-1.1441,1.8433;-.0678,-.5113,1.6866;.4798,.8718,.7518;-2.274,.5589,1.9498;-1.6506,1.9204,1.002;1.1174,-.6563,-1.1357;.5889,-2.0439,-.1863;-.0232,2.1993,-.8705;-2.6508,-.9098,-2.2583;1.8768,-2.7778,1.8024;3.1669,.5799,-.5361;-.0099,3.187,-3.1174;-2.6377,.0858,-4.5041;-3.2296,2.9638,-.7865;-1.3173,2.1428,-4.9564;4.0682,-2.8259,2.9506;5.3619,.5378,.6067;-6.5439,.5528,-.0168; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF47/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenbuconazole CONF47 water 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 35 14 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 34.9688527 14.0030740 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 3 2 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 14.2400000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 1999.7438520465 41 41 41 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 -0.0465724338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.455159 0.000000 11.268500 1.363318 0.000000 12.500863 2.193551 2.261893 0.000000 9.272763 3.805406 3.583124 5.296597 0.000000 8.285383 2.525543 3.313628 4.404039 2.622932 0.000000 6.737463 3.839102 4.665537 5.847506 3.399674 1.559571 0.000000 9.018829 1.453042 2.464287 3.604336 3.461948 1.563903 2.511518 0.000000 8.902764 2.953546 3.881764 4.194308 3.499598 1.534993 2.580862 2.534573 0.000000 6.068247 5.109394 5.838298 6.954100 3.708957 2.598679 1.535944 3.923675 3.107551 0.000000 4.559503 6.337778 7.110212 8.281683 4.986818 3.921947 2.507672 5.014331 4.489648 1.509346 0.000000 8.782095 3.020103 3.194686 4.723877 1.154812 1.468861 2.436599 2.464952 2.476701 3.015971 4.381993 0.000000 8.717023 3.643616 4.818848 4.700314 4.845972 2.529731 3.044943 3.148549 1.400441 3.543568 4.642002 3.769021 0.000000 9.950503 3.473644 4.056717 4.120337 3.513548 2.565464 3.759653 3.528217 1.396177 3.983148 5.447169 2.825791 2.407912 0.000000 4.027263 7.070898 7.672951 9.121265 5.273354 4.742898 3.332681 5.721203 5.579377 2.530031 1.398976 4.903785 5.903202 6.480244 0.000000 4.027021 7.029245 7.974662 8.880824 6.205041 4.729615 3.335434 5.706512 5.012324 2.527742 1.399110 5.470346 4.766625 6.042372 2.403972 0.000000 9.599434 4.597527 5.717675 5.103667 5.885757 3.819226 4.384905 4.398537 2.424998 4.639963 5.680918 4.898505 1.392205 2.781776 7.011475 5.618617 0.000000 10.733987 4.466977 5.094881 4.576965 4.851296 3.846268 4.911230 4.681030 2.425419 4.986315 6.358152 4.219411 2.783111 1.395848 7.506344 6.736736 2.408179 0.000000 11.275683 1.345348 2.211422 1.326182 4.846643 3.386472 4.720108 2.516741 3.208978 5.893452 7.148114 4.041848 3.569621 3.517814 8.041610 7.665726 4.160986 4.118860 0.000000 10.576757 4.953960 5.842214 5.051988 5.894085 4.341363 5.169565 5.041772 2.807942 5.267601 6.464209 5.085525 2.418143 2.417568 7.745944 6.554962 1.395829 1.392505 4.413195 0.000000 2.733896 8.291661 8.934669 10.374923 6.637227 6.032631 4.546871 6.893888 6.843994 3.817653 2.434049 6.272096 7.011608 7.799498 1.394074 2.788995 8.072488 8.767977 9.249757 8.895022 0.000000 2.733737 8.255968 9.197712 10.162209 7.406187 6.022177 4.549043 6.881758 6.385583 3.816112 2.434163 6.728645 6.075978 7.436024 2.789160 1.393976 6.884834 8.112161 8.921798 7.869026 2.427503 0.000000 12.430114 2.095122 1.320880 1.362933 4.569704 4.290144 5.745017 3.493937 4.461293 6.855817 8.192594 4.230434 5.278913 4.356409 8.854968 8.979316 5.907487 5.102378 2.099938 5.834570 10.135549 10.245533 0.000000 1.770744 8.803555 9.609539 10.828732 7.570175 6.558569 5.026024 7.386552 7.166820 4.297560 2.788762 7.048854 7.064043 8.194166 2.396198 2.396054 7.997140 9.013101 9.625598 8.928243 1.390692 1.390708 10.752333 0.000000 6.577008 4.071855 4.710543 6.217458 3.394620 2.165982 1.093393 2.691274 3.502062 2.165998 2.746709 2.637138 4.058263 4.607531 3.112873 3.739603 5.426506 5.851863 5.150678 6.198527 4.266040 4.747376 5.922583 4.943617 0.000000 6.551523 4.032218 5.078303 5.975393 4.413378 2.159522 1.091851 2.675639 2.827252 2.163238 2.731349 3.370084 2.773068 4.174265 3.713402 3.104545 4.089216 5.146268 4.728758 5.117582 4.718402 4.251275 6.075246 4.919575 1.756903 0.000000 8.876814 2.072205 2.618860 4.233683 3.459667 2.193112 2.743145 1.088742 3.481981 4.195554 5.118761 2.674209 4.150819 4.429250 5.573647 5.934077 5.448351 5.666692 3.314822 6.100253 6.688597 6.994901 3.836726 7.308571 2.466093 3.019350 0.000000 8.786270 2.063664 3.297829 3.938866 4.458749 2.162510 2.685537 1.088979 2.780082 4.132422 5.041181 3.389235 2.873555 3.968515 5.865499 5.481230 4.093632 4.927248 2.679875 4.983871 6.918787 6.593155 4.137646 7.220205 2.981091 2.387670 1.772131 0.000000 6.528765 5.261634 6.087402 6.875654 4.150796 2.822053 2.160942 4.232446 2.742762 1.092617 2.140799 3.395641 2.974695 3.495576 3.374205 2.667756 3.846860 4.264510 5.821848 4.417857 4.544063 4.041997 6.949749 4.786962 3.064516 2.510785 4.743244 4.344099 0.000000 6.531554 5.307953 5.800874 7.106311 3.062206 2.842222 2.164572 4.254142 3.453281 1.093523 2.141392 2.687797 4.213041 4.025928 2.675172 3.370678 5.261820 5.115895 6.187010 5.653785 4.048283 4.542469 6.835491 4.789371 2.507699 3.064884 4.419758 4.705732 1.762402 0.000000 8.072488 3.858189 5.137205 5.165085 5.274977 2.721761 2.792643 3.079858 2.160163 3.479655 4.309176 4.138629 1.083331 3.395115 5.559305 4.270430 2.140353 3.866277 3.905293 3.393193 6.544134 5.480311 5.724655 6.490126 3.726631 2.155672 3.963675 2.496527 3.086332 4.341363 0.000000 10.307319 3.572278 3.788366 4.194014 2.817496 2.782538 4.060138 3.746858 2.156338 4.242680 5.749124 2.454843 3.395941 1.083592 6.606114 6.544816 3.865239 2.143207 3.825644 3.392156 7.977015 7.925761 4.116530 8.536942 4.732116 4.694150 4.472912 4.431681 3.940037 4.009376 4.300708 0.000000 4.876724 6.872415 7.291661 8.928590 4.642452 4.626976 3.409929 5.596501 5.627052 2.732570 2.152804 4.478512 6.191310 6.412358 1.084846 3.389911 7.358654 7.548386 7.948295 7.972986 2.142893 3.873987 8.508749 3.377517 2.988700 4.046624 5.327714 5.929309 3.702672 2.480377 5.960342 6.362217 0.000000 4.876772 6.795291 7.847745 8.484490 6.374316 4.602118 3.414279 5.569272 4.575888 2.728186 2.152609 5.526388 4.084604 5.596833 3.389709 1.084880 4.769420 6.116066 7.254761 5.758765 3.873858 2.143101 8.737760 3.377605 4.073650 2.994049 5.981915 5.231780 2.467403 3.694962 3.593193 6.247456 4.290352 0.000000 9.672740 5.366753 6.568632 5.808057 6.890583 4.674087 5.033863 5.114247 3.402951 5.280399 6.117079 5.863475 2.145173 3.865825 7.487972 5.811841 1.084083 3.393223 4.835520 2.155002 8.423521 6.960285 6.726365 8.174095 6.062886 4.535414 6.140765 4.611486 4.468597 6.025911 2.454417 4.949303 7.958773 4.853004 0.000000 11.604787 5.164616 5.578101 4.962852 5.258001 4.711531 5.834725 5.541526 3.402186 5.814598 7.206720 4.828628 3.867118 2.148048 8.297727 7.641785 3.394416 1.084052 4.769584 2.153095 9.581763 9.013893 5.423869 9.879644 6.729479 6.161238 6.481445 5.887094 5.098787 5.795649 4.950297 2.456615 8.267549 7.048583 4.294869 0.000000 11.036830 2.131163 3.237751 2.153247 5.481914 3.588563 4.738881 2.837603 3.126776 5.867467 7.038714 4.542219 3.045448 3.601174 8.056980 7.363813 3.472306 3.970464 1.078140 3.917378 9.201848 8.595502 3.157285 9.422842 5.309367 4.527963 3.766185 2.603973 5.667772 6.326067 3.297340 4.184017 8.108281 6.830886 3.981125 4.738624 0.000000 11.342655 5.905337 6.761535 5.728255 6.902615 5.425233 6.219775 6.080616 3.891977 6.240585 7.371958 6.140021 3.400695 3.401403 8.680685 7.352784 2.155749 2.153528 5.219696 1.084036 9.787221 8.619103 6.612903 9.739694 7.261940 6.117903 7.149838 5.971939 5.325509 6.626943 4.286342 4.286793 8.949677 6.487700 2.486308 2.485880 4.660413 0.000000 2.872373 8.973012 9.507628 11.093920 7.102952 6.787578 5.348290 7.587997 7.713766 4.686676 3.415679 6.872718 7.978203 8.631910 2.157836 3.871790 9.079030 9.661088 10.010810 9.868258 1.082802 3.407174 10.750874 2.153791 4.905261 5.602143 7.258195 7.683024 5.487392 4.749399 7.522767 8.714825 2.474420 4.956646 9.465962 10.441173 10.037125 10.780164 0.000000 2.871900 8.914926 9.942290 10.739944 8.341394 6.771389 5.351840 7.568874 6.983174 4.684523 3.415845 7.599267 6.478336 8.043914 3.871903 2.157873 7.139413 8.586768 9.469394 8.180669 3.407055 1.082752 10.934304 2.153657 5.634595 4.895641 7.753118 7.158441 4.741007 5.484101 5.825944 8.631709 4.956720 2.474986 7.052798 9.503535 9.035470 8.839423 4.299077 0.000000 13.333108 3.135483 2.099501 2.153962 5.049394 5.208254 6.666617 4.482331 5.397851 7.719830 9.075750 4.927643 6.286741 5.124102 9.665977 9.930989 6.856607 5.811372 3.141343 6.648215 10.962912 11.199636 1.078758 11.651783 6.780348 7.072803 4.701005 5.181895 7.836415 7.592699 6.779285 4.724380 9.236366 9.724706 7.697132 5.967672 4.170143 7.365186 11.525474 11.922086 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0469,-.1749,-.677;3.3436,-1.2846,-1.0208;4.0244,-2.2457,-.3343;5.4394,-.6387,-1.0633;1.552,-2.0381,2.2509;1.192,-.5815,.0995;-.3414,-.6075,-.1835;1.8933,-1.282,-1.1102;1.7472,.8395,.2689;-1.1933,.0617,.9054;-2.6582,.0185,.5441;1.4221,-1.3855,1.3071;1.442,1.8065,-.697;2.6078,1.1795,1.3144;-3.4554,-1.0714,.9095;-3.2381,1.0459,-.208;1.9811,3.0872,-.6108;3.1481,2.4636,1.4013;4.2024,-.3341,-1.4318;2.8367,3.4218,.4401;-4.7983,-1.1409,.5416;-4.5789,.9974,-.5864;5.2714,-1.8144,-.3945;-5.3418,-.101,-.2048;-.6482,-1.6499,-.3049;-.5121,-.1105,-1.1406;1.553,-2.3125,-1.1979;1.6185,-.7411,-2.0146;-.8752,1.0996,1.0292;-1.0346,-.4461,1.8607;.7903,1.5631,-1.5275;2.8688,.446,2.068;-3.0253,-1.8791,1.4921;-2.6369,1.8999,-.5018;1.7338,3.8233,-1.3673;3.8141,2.7083,2.2209;3.8888,.534,-1.9888;3.2561,4.4193,.506;-5.4078,-1.9872,.8327;-5.0195,1.8,-1.1643;6.0849,-2.3657,.0504; 0.4692580 0.0950140 0.0873400 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= 1097 RedAO= T EigKep= 1.07D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 8.48D-07 NBFU= 1092 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= 1210 1210 1210 1210 1210 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78363062028 -1413.84755669863 -0.063926078357 -1413.84754379630 0.000012902333 -1413.84784527477 -0.000301478467 -1413.84788259292 -0.000037318149 -1413.84788773060 -0.000005137683 -1413.84788867365 -0.000000943048 -1413.84788871996 -0.000000046312 -1413.84788872614 -0.000000006177 -1413.84788872647 -0.000000000328 -1413.84788872673 -0.000000000266 -1413.84788872659 0.000000000141 -1413.84788873 12 1.408147678810e+03 -7.306306812360e+03 2.484604691337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT24256.900S 2021-07-13T13:18:13.000 -101.55526 -14.40735 -14.34682 -14.32324 -14.31537 -10.24218 -10.24162 -10.23664 -10.23111 -10.22464 -10.22390 -10.19742 -10.18740 -10.18480 -10.18477 -10.18395 -10.17962 -10.17959 -10.17911 -10.17899 -10.17783 -10.17748 -10.17649 -10.17160 -9.46995 -7.23362 -7.22529 -7.22497 -1.08675 -0.92954 -0.91327 -0.89243 -0.87692 -0.85302 -0.84580 -0.82635 -0.77713 -0.75839 -0.75348 -0.74694 -0.72190 -0.68538 -0.64031 -0.63365 -0.62186 -0.61411 -0.60568 -0.59537 -0.58304 -0.54648 -0.53733 -0.51286 -0.50208 -0.48944 -0.48327 -0.47389 -0.46391 -0.45516 -0.45033 -0.44214 -0.43747 -0.43320 -0.42818 -0.42651 -0.41834 -0.41047 -0.40735 -0.40092 -0.38650 -0.37833 -0.37330 -0.36583 -0.36042 -0.35703 -0.35238 -0.34788 -0.34149 -0.33993 -0.33262 -0.33069 -0.31987 -0.30282 -0.29736 -0.27749 -0.26771 -0.26408 -0.26079 -0.24564 -0.02900 -0.02576 -0.02404 -0.02197 -0.01162 0.00026 0.00635 0.00856 0.01020 0.01346 0.01513 0.02104 0.02524 0.03047 0.03228 0.03586 0.03906 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0.88206 0.88834 0.89411 0.89901 0.90448 0.90813 0.91573 0.91939 0.93051 0.93751 0.94472 0.95213 0.95407 0.96081 0.96167 0.96713 0.97021 0.98166 0.98438 0.98785 0.99131 0.99569 0.99880 1.00553 1.00997 1.02187 1.03029 1.03425 1.03779 1.04155 1.04595 1.05364 1.06301 1.06503 1.06866 1.07484 1.08379 1.08759 1.09071 1.09559 1.09718 1.09922 1.10782 1.10867 1.11490 1.12407 1.12610 1.13135 1.13344 1.14303 1.14526 1.15022 1.15277 1.15550 1.16306 1.16551 1.16798 1.17383 1.17600 1.18302 1.19029 1.19484 1.19710 1.19931 1.20218 1.20653 1.21018 1.21395 1.22159 1.22577 1.22919 1.23615 1.23916 1.24471 1.24473 1.25137 1.25343 1.25892 1.26457 1.26722 1.27463 1.27811 1.28014 1.28381 1.28690 1.28760 1.29014 1.29689 1.29913 1.30375 1.31077 1.31538 1.31849 1.32513 1.32827 1.33110 1.33374 1.33715 1.34230 1.34587 1.34809 1.35413 1.35746 1.36579 1.37390 1.37701 1.38483 1.38705 1.39476 1.40148 1.40568 1.41135 1.41247 1.42076 1.42324 1.42749 1.43512 1.43858 1.44008 1.44723 1.45435 1.45619 1.46230 1.46649 1.47462 1.47874 1.48528 1.48648 1.49679 1.50021 1.50592 1.51267 1.51523 1.52365 1.52676 1.53136 1.53400 1.53952 1.54668 1.54926 1.55511 1.56586 1.57077 1.57702 1.58939 1.59093 1.59991 1.60860 1.61468 1.61943 1.62856 1.63728 1.64049 1.64341 1.64633 1.66230 1.66953 1.67803 1.68582 1.69078 1.69751 1.70998 1.72001 1.72404 1.72839 1.73396 1.74811 1.75097 1.75916 1.76643 1.77026 1.78293 1.78555 1.79531 1.80030 1.81235 1.81810 1.83831 1.84029 1.85196 1.85866 1.86623 1.87137 1.88281 1.88802 1.89275 1.89565 1.90711 1.91212 1.92535 1.93174 1.93591 1.94868 1.95331 1.95963 1.96101 1.97508 1.99049 1.99203 1.99696 2.00224 2.01484 2.02154 2.02891 2.03636 2.04075 2.04572 2.05130 2.05987 2.06352 2.06803 2.07821 2.08444 2.09641 2.10209 2.11011 2.11756 2.11951 2.13408 2.14208 2.15206 2.16647 2.16842 2.17957 2.18267 2.18676 2.19554 2.20643 2.20855 2.21709 2.21950 2.23082 2.24292 2.25764 2.26637 2.27114 2.29347 2.31079 2.31936 2.33079 2.33636 2.34610 2.36305 2.37441 2.37795 2.38388 2.39780 2.40016 2.41079 2.41770 2.42360 2.43082 2.43569 2.45199 2.45788 2.46917 2.47549 2.47938 2.49168 2.50410 2.50702 2.52549 2.53082 2.53580 2.54138 2.55850 2.56152 2.57036 2.59023 2.60212 2.62451 2.64677 2.65545 2.66750 2.67874 2.68361 2.70943 2.71885 2.72221 2.73209 2.73951 2.75086 2.75825 2.76111 2.78702 2.78960 2.79865 2.80054 2.80326 2.80950 2.81326 2.81887 2.82899 2.83098 2.83497 2.84245 2.85411 2.85499 2.86448 2.86704 2.87019 2.87513 2.87787 2.88641 2.89374 2.89435 2.89824 2.90264 2.90579 2.91745 2.92514 2.93033 2.93950 2.94358 2.94499 2.94893 2.95940 2.97198 2.97594 2.97840 2.98650 2.99886 3.00404 3.01472 3.01805 3.02915 3.04335 3.05596 3.06420 3.06903 3.09901 3.10391 3.11371 3.12642 3.12946 3.13918 3.14633 3.15300 3.16004 3.16252 3.16801 3.17481 3.17981 3.18529 3.19326 3.20204 3.21089 3.21718 3.22940 3.22966 3.23719 3.24762 3.25062 3.25883 3.26633 3.26817 3.27248 3.28088 3.28566 3.28991 3.29808 3.30834 3.31279 3.32032 3.32098 3.32661 3.34029 3.34714 3.34972 3.36122 3.36463 3.37358 3.37887 3.38635 3.39002 3.39304 3.39953 3.41082 3.41942 3.42398 3.43286 3.43858 3.44417 3.45791 3.47171 3.47866 3.49311 3.49934 3.50845 3.50877 3.51420 3.52656 3.53607 3.54575 3.55284 3.55421 3.56536 3.56829 3.57827 3.59240 3.59857 3.60692 3.61551 3.62220 3.63240 3.64050 3.64177 3.65198 3.65443 3.66403 3.67188 3.67800 3.68589 3.69065 3.69888 3.70490 3.71171 3.71607 3.73067 3.74766 3.75387 3.76915 3.78385 3.79327 3.79926 3.80287 3.80364 3.81767 3.82609 3.84271 3.84474 3.86205 3.89817 3.90190 3.90497 3.91265 3.91353 3.92831 3.95799 3.97401 3.98171 4.00065 4.00524 4.01201 4.02321 4.02936 4.04555 4.06451 4.07230 4.08042 4.08733 4.09414 4.10635 4.12865 4.15926 4.16998 4.17672 4.18195 4.19282 4.19695 4.20110 4.20562 4.21391 4.21564 4.22207 4.23330 4.24858 4.25674 4.26235 4.26750 4.27336 4.29091 4.29286 4.30340 4.31175 4.32668 4.33185 4.33319 4.34009 4.35991 4.36616 4.36791 4.37444 4.38013 4.38606 4.39535 4.40439 4.41571 4.42194 4.42311 4.43398 4.44222 4.45703 4.46410 4.47340 4.48384 4.48708 4.49095 4.50082 4.51385 4.52302 4.52705 4.53511 4.54815 4.55111 4.55758 4.57703 4.58270 4.59114 4.60023 4.60944 4.61446 4.61756 4.63453 4.64448 4.65733 4.66362 4.67041 4.67906 4.70327 4.71903 4.72482 4.73234 4.74514 4.77063 4.77863 4.80054 4.82274 4.83437 4.84485 4.85248 4.87873 4.87995 4.89341 4.89731 4.91035 4.92644 4.94420 4.95500 4.96139 4.98219 5.00263 5.02014 5.02844 5.06096 5.09638 5.11457 5.14173 5.15543 5.18594 5.19297 5.21179 5.23323 5.26437 5.27265 5.27692 5.31754 5.35607 5.36432 5.37741 5.38335 5.41668 5.43883 5.46399 5.50262 5.53084 5.62678 5.72450 5.75043 5.80656 5.81457 5.82615 5.83039 5.86016 5.86525 5.87306 5.88040 5.89680 5.91712 5.94985 5.96347 5.97671 6.01420 6.03286 6.07693 6.17226 6.18613 6.21543 6.23131 6.33994 6.41804 6.58947 6.65243 6.67386 7.08227 7.10796 7.11580 7.11900 7.13115 7.13713 7.16304 7.17577 7.18377 7.18797 7.19172 7.20414 7.21834 7.22927 7.26283 7.26705 7.28312 7.30401 7.31100 7.31508 7.32582 7.34035 7.34594 7.35500 7.36592 7.37534 7.37748 7.39293 7.40896 7.42781 7.43672 7.44346 7.44883 7.45414 7.45907 7.46549 7.47748 7.48496 7.49453 7.51574 7.54748 7.56296 7.57629 7.58923 7.59387 7.62801 7.63534 7.64729 7.65239 7.68186 7.73390 7.76968 7.79017 7.81295 7.83187 7.86182 7.87515 7.88410 7.88546 7.90089 7.90769 7.94066 7.94887 7.96107 7.96803 7.97850 7.99473 8.00604 8.00712 8.01854 8.04821 8.08078 8.10891 8.14047 8.20739 8.25021 8.27598 8.28287 8.29926 8.31043 8.34274 8.36537 8.37794 8.40316 8.42749 8.46130 8.47290 8.50789 8.51943 8.75376 8.86590 8.93861 8.97553 9.37256 9.39307 10.01951 10.19071 10.22407 10.23785 10.44372 10.49302 10.53203 10.55678 10.58041 10.67139 10.70650 10.78976 10.90623 10.91268 10.91402 10.97891 11.08727 11.21708 11.28209 11.48569 12.28752 23.98365 24.05025 24.40816 24.47956 24.52900 24.67229 24.95811 24.96263 24.96327 24.98233 24.98681 25.14840 25.31858 25.36343 25.37545 25.40007 25.40808 25.78473 25.79990 26.02833 27.04991 28.07764 36.18244 36.21683 36.32384 37.03753 216.03077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.342846 -0.142403 -0.703535 -0.927348 -1.328044 -0.376626 0.037500 0.231907 1.526258 -0.450656 0.824408 1.021208 -0.356402 -0.456410 -0.209439 -0.171394 -0.362388 -0.407900 0.330971 -0.446082 -0.885608 -1.021460 0.495507 1.179611 0.173046 0.178304 0.187230 0.182933 0.171491 0.156995 0.162420 0.161797 0.155363 0.163249 0.156665 0.155018 0.245394 0.156483 0.166880 0.167340 0.200563 -0.00000 -1.9074 4.6197 -4.7568 6.8997 -201.3042 -146.1710 -151.1821 13.2744 -3.1192 3.8578 -35.0851 20.0481 15.0370 13.2744 -3.1192 3.8578 5.9341 57.6536 -43.0736 -21.3947 16.3501 60.6353 -5.0555 27.6302 -30.9314 32.6600 -15154.0122 -2201.1074 -1052.3212 -53.8531 280.7838 189.4968 21.1759 -28.2136 61.1651 -2363.7407 -2359.3045 -579.9273 -56.3944 -18.5786 67.9229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES07 PAULAPLA 2021-07-13T00:00:00.000 0 Single Point fenbuconazole CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8478887 RMSD=3.658e-09 Dipole=1.5508865,2.1903137,-0.4076223 Quadrupole=-27.1278664,10.4281305,16.6997359,3.460105,-7.1346122,-0.3781861 PG=C01 [X(C19H17Cl1N4)] 0 6.4022808281 -1.1768290249 2.6622410408 0 -3.5229822017 1.2520120472 0.4485958585 0 -4.5792652592 0.431877018 0.7137022937 0 -5.1846339739 2.0631633691 -0.7314938159 0 -2.437593225 -2.3817832084 0.1346230026 0 -1.3642907952 0.0092729583 0.0314424815 0 0.0521701036 -0.1294179951 0.6691458145 0 -2.1867327054 0.9741045022 0.9471298902 0 -1.3264855088 0.5601808256 -1.4007844982 0 1.0098034279 -1.0370133378 -0.1171953734 0 2.362832143 -1.0962904653 0.5490825009 0 -1.9870253334 -1.3205132165 0.0691565133 0 -0.5897969593 1.7223876309 -1.6611697072 0 -2.0633430573 -0.0168917662 -2.4368052252 0 2.6348686262 -2.048495355 1.5372306461 0 3.3579824797 -0.1670002113 0.2272070488 0 -0.585970117 2.2871885385 -2.9336557357 0 -2.0593296347 0.5489557161 -3.7128119717 0 -3.9027187378 2.2043937132 -0.4224554585 0 -1.3207664849 1.7019706749 -3.9660954132 0 3.8663445893 -2.0823429531 2.1897365239 0 4.59661671 -0.182727122 0.8665083722 0 -5.54661334 0.9640916501 -0.0113566074 0 4.8326178657 -1.1440787512 1.8433270324 0 -0.067824892 -0.5112580512 1.6866464048 0 0.4798038997 0.8718000474 0.7517868568 0 -2.2739791902 0.558904541 1.9498048705 0 -1.6506392598 1.9203930943 1.0020478405 0 1.1174206599 -0.6562799971 -1.1356610268 0 0.5889462741 -2.0439338602 -0.1863486627 0 -0.0232133413 2.199255383 -0.870482466 0 -2.6507836228 -0.9097607872 -2.2582802251 0 1.8768080345 -2.777826479 1.8023910563 0 3.1669125023 0.5799043586 -0.5360686203 0 -0.0098601366 3.1869601935 -3.1173524217 0 -2.6376535648 0.0857498717 -4.5041087404 0 -3.2295821607 2.9638410922 -0.7864798197 0 -1.3172731805 2.1428352829 -4.9564286931 0 4.0681854727 -2.8258870735 2.9505668661 0 5.3618845325 0.5378334236 0.6066834465 0 -6.5438800752 0.552815332 -0.016754468