Gaussian 16 GINC-BELVIS28 APULGAR Optimization cumyluron CONF6 gas EM64L-G16RevC.01 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 80 80 584 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H19ClN2O)] C1[X(C17H19ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.6476999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8942,1.0774,1.5488;.9768,-3.036,-.3311;2.2987,-1.2189,-.4428;.4813,-1.2784,1.0188;2.8075,.0995,-.0948;1.7324,1.1683,-.307;3.9468,.3952,-1.0786;3.3861,.0946,1.3263;1.6767,2.3214,.4704;.8088,1.0282,-1.3423;1.2283,-1.9105,.0593;-.8436,-1.7821,1.3078;.7303,3.306,.2195;-.1382,2.0069,-1.5916;-.181,3.153,-.8112;-1.8594,-1.3236,.2925;-2.3816,-.034,.3076;-2.2596,-2.166,-.7406;-3.2775,.4077,-.6519;-3.155,-1.743,-1.7101;-3.6656,-.455,-1.6642;3.5927,.373,-2.1096;4.754,-.3335,-.9701;4.1086,-.7165,1.4127;2.6248,-.0619,2.0894;3.9103,1.0218,1.5561;2.8566,-1.7758,-1.0681;2.3711,2.4673,1.2869;.8171,.1342,-1.9521;.5757,-.2793,1.1132;-1.1232,-1.4523,2.3084;-.8036,-2.8685,1.3288;.7034,4.1916,.8409;-.8532,1.8636,-2.3908;-.9253,3.9152,-1.0002;-1.8444,-3.1643,-.7833;-3.664,1.4164,-.6052;-3.4509,-2.4182,-2.5017;-4.3665,-.1157,-2.4153;4.3614,1.3844,-.8916; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5097650/Gau-2951.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5097650/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cumyluron CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 17 11 5 11 27 11 12 30 6 7 8 9 10 22 23 40 24 25 26 13 28 14 29 16 31 32 15 33 15 34 35 17 18 19 20 36 21 37 21 38 39 1.7359 1.2175 1.4554 1.3697 1.0062 1.3705 1.4466 1.008 1.5308 1.5341 1.5343 1.3918 1.3945 1.0903 1.0928 1.0888 1.0896 1.0893 1.0896 1.3886 1.0818 1.3844 1.0822 1.5076 1.09 1.0874 1.3843 1.0822 1.3871 1.082 1.0819 1.3914 1.3918 1.385 1.3858 1.0821 1.3856 1.0813 1.3862 1.0818 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 9 5 5 5 22 22 23 5 5 5 24 24 25 6 6 13 6 6 14 2 2 3 4 4 4 16 16 31 9 9 15 10 10 15 13 13 14 12 12 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 11 27 27 12 30 30 6 7 8 7 8 8 9 10 10 22 23 40 23 40 40 24 25 26 25 26 26 13 28 28 14 29 29 3 4 4 16 31 32 31 32 32 15 33 33 15 34 34 14 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 130.0105 117.1377 112.4365 118.5911 118.14 114.3415 110.7188 106.3135 110.5175 107.3416 113.2956 108.3308 121.9469 119.8684 118.1246 111.177 110.8758 110.353 108.6755 107.7299 107.912 109.0146 112.6901 111.9687 107.5124 107.3246 108.0994 120.918 120.5112 118.5706 121.0439 119.748 119.199 120.7103 122.5574 116.7284 112.1288 108.2368 108.5432 110.6932 109.9785 107.0994 120.3227 119.5641 120.1111 120.2605 119.428 120.3056 119.3298 120.3337 120.3339 121.8334 120.633 117.4591 119.7195 118.215 122.0619 121.352 118.5111 120.1312 119.259 119.9249 120.816 119.8975 119.8797 120.2225 119.9666 119.5671 120.4662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 27 27 27 5 5 27 27 12 12 30 30 11 11 11 30 30 30 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 28 28 6 6 29 29 4 4 31 31 32 32 9 9 33 33 10 10 34 34 12 12 18 18 12 12 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 31 32 16 31 32 9 10 9 10 9 10 22 23 40 22 23 40 22 23 40 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 15 33 15 33 15 34 15 34 17 18 17 18 17 18 14 35 14 35 13 35 13 35 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 -58.6322 -174.9116 67.7387 129.4012 13.1218 -104.2279 -177.6189 1.6853 -5.3516 173.9527 -17.8183 162.8914 -163.2894 17.4203 -79.7872 157.8265 41.9103 66.9425 -55.4437 -171.36 149.3653 -33.5069 -94.9939 82.1339 24.5557 -158.3165 59.1003 -61.9155 178.5755 -59.4264 179.5578 60.0488 177.8959 56.8801 -62.6289 52.6063 -66.6727 171.2033 177.5246 58.2456 -63.8784 -63.4938 177.2272 55.1032 177.005 -3.1627 -0.1709 179.6614 -177.258 3.8464 -0.0214 -178.917 0.2166 179.6915 -179.6189 -0.1441 0.1699 -178.9523 179.0715 -0.0507 -77.1138 99.666 43.8656 -139.3545 162.0141 -21.2061 -0.0656 179.3491 -179.5376 -0.1229 -0.1252 -179.5399 178.9892 -0.4254 -1.7325 177.5658 -178.61 0.6883 -177.5975 1.5345 -0.6805 178.4515 179.0302 -0.878 -0.2783 179.8135 0.2697 -179.9066 -178.8484 0.9753 -0.1606 179.8979 179.7467 -0.1947 0.1642 -179.8949 -179.6589 0.2821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 605 A 584 A 925 605 1888.6809862687 40 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= 584 RedAO= T EigKep= 1.05D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 7.87D-07 NBFU= 582 Berny optimization. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00335 0.00377 0.00535 0.00850 0.00959 0.01212 0.01552 0.01649 0.01786 0.02023 0.02204 0.02220 0.02227 0.02246 0.02253 0.02259 0.02263 0.02272 0.02274 0.02275 0.02278 0.02280 0.02283 0.02298 0.02347 0.02479 0.03714 0.05114 0.05364 0.05438 0.05547 0.05662 0.05706 0.06441 0.06650 0.07026 0.07677 0.09911 0.13449 0.14061 0.15251 0.15674 0.15843 0.15954 0.15966 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16004 0.16015 0.16024 0.16039 0.16106 0.16491 0.17235 0.21237 0.22000 0.22008 0.22027 0.22576 0.22712 0.23763 0.23873 0.24133 0.24953 0.25116 0.26603 0.27927 0.29028 0.29297 0.30431 0.31613 0.32472 0.34494 0.34774 0.34833 0.34855 0.34915 0.34944 0.34997 0.35111 0.35722 0.35740 0.35759 0.35763 0.35769 0.35781 0.35806 0.35838 0.36209 0.36676 0.38495 0.42953 0.43232 0.43276 0.44486 0.45176 0.46355 0.46613 0.46874 0.47515 0.47605 0.47879 0.48030 0.48111 0.48226 0.48876 0.50167 0.68242 0.95609 -2.99210989e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.34189 2.31930 2.78588 2.60562 1.90582 2.61203 2.76715 1.91048 2.91348 2.91607 2.91505 2.64295 2.64838 2.06406 2.06880 2.06184 2.06315 2.06133 2.06336 2.63727 2.04539 2.62819 2.04706 2.86319 2.06013 2.05619 2.62860 2.04893 2.63433 2.04828 2.04831 2.64275 2.64484 2.62842 2.63110 2.04786 2.63181 2.04562 2.63362 2.04809 2.04854 2.27243 2.04705 1.94923 2.05940 2.04220 1.99405 1.92811 1.85192 1.92088 1.87979 1.97868 1.89942 2.13087 2.08844 2.06292 1.93093 1.92983 1.91849 1.90344 1.88892 1.89128 1.89796 1.95145 1.94725 1.88450 1.88406 1.89643 2.10895 2.10220 2.07201 2.11251 2.08097 2.08934 2.10657 2.13696 2.03963 1.95177 1.88544 1.87796 1.93557 1.91915 1.89194 2.10030 2.08617 2.09664 2.09823 2.08629 2.09852 2.08345 2.09935 2.10026 2.13388 2.09906 2.04828 2.09274 2.05727 2.13302 2.11791 2.06266 2.10229 2.08009 2.09018 2.11291 2.09302 2.09214 2.09802 2.09394 2.08635 2.10288 -1.03753 -3.07026 1.16069 2.30318 0.27045 -1.78178 -3.05460 0.07915 -0.10334 3.03041 -0.32850 2.82108 -2.81514 0.33444 -1.38471 2.76379 0.72456 1.11936 -1.01534 -3.05456 2.56492 -0.62447 -1.70293 1.39086 0.39956 -2.78982 1.03365 -1.07700 3.11880 -1.03135 3.14118 1.05380 3.10014 0.98948 -1.09790 0.91925 -1.15995 2.99537 3.08854 1.00934 -1.11853 -1.10330 3.10068 0.97281 3.09267 -0.05697 -0.00180 3.13175 -3.09875 0.07177 -0.00311 -3.11577 0.00387 3.13176 -3.12982 -0.00193 0.00598 -3.11755 3.11850 -0.00503 -1.37473 1.69777 0.73102 -2.47966 2.82329 -0.38739 -0.00100 3.12335 -3.12882 -0.00447 -0.00386 -3.12820 3.11954 -0.00480 -0.03158 3.09072 -3.10599 0.01631 -3.08808 0.02607 -0.01227 3.10188 3.11380 -0.02298 -0.00888 3.13753 0.00102 3.14013 -3.11251 0.02660 -0.00305 -3.14148 3.13366 -0.00477 0.00688 -3.13791 -3.13223 0.00618 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00002 0.00004 -0.00001 0.00000 0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 -0.00001 -0.00006 -0.00004 -0.00007 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 0.00045 0.00048 0.00048 0.00009 0.00013 -0.00036 -0.00032 -0.00018 -0.00022 0.00011 0.00007 0.00008 0.00010 0.00009 -0.00020 -0.00018 -0.00019 -0.00021 -0.00016 -0.00025 -0.00020 -0.00021 -0.00016 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00003 -0.00001 -0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00017 -0.00024 -0.00021 -0.00027 -0.00017 -0.00023 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00008 -0.00004 -0.00002 0.00002 0.00005 0.00001 -0.00001 -0.00005 0.00002 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00003 0.00001 0.00004 3.34190 2.31929 2.78589 2.60561 1.90582 2.61205 2.76716 1.91049 2.91346 2.91608 2.91504 2.64296 2.64837 2.06406 2.06879 2.06184 2.06315 2.06134 2.06336 2.63726 2.04539 2.62819 2.04706 2.86317 2.06013 2.05619 2.62860 2.04893 2.63432 2.04828 2.04831 2.64274 2.64485 2.62842 2.63110 2.04786 2.63181 2.04562 2.63362 2.04809 2.04853 2.27242 2.04700 1.94922 2.05934 2.04216 1.99398 1.92808 1.85190 1.92087 1.87979 1.97872 1.89943 2.13090 2.08841 2.06292 1.93092 1.92983 1.91849 1.90344 1.88894 1.89128 1.89796 1.95142 1.94725 1.88450 1.88406 1.89645 2.10894 2.10220 2.07202 2.11251 2.08096 2.08935 2.10657 2.13695 2.03964 1.95172 1.88542 1.87797 1.93558 1.91917 1.89196 2.10030 2.08618 2.09663 2.09822 2.08630 2.09852 2.08346 2.09934 2.10026 2.13388 2.09906 2.04828 2.09272 2.05728 2.13303 2.11791 2.06264 2.10230 2.08008 2.09019 2.11291 2.09302 2.09214 2.09802 2.09395 2.08635 2.10289 -1.03756 -3.07026 1.16069 2.30363 0.27093 -1.78130 -3.05451 0.07929 -0.10371 3.03009 -0.32868 2.82085 -2.81503 0.33451 -1.38463 2.76388 0.72464 1.11916 -1.01551 -3.05475 2.56471 -0.62463 -1.70318 1.39066 0.39936 -2.78999 1.03364 -1.07701 3.11880 -1.03131 3.14123 1.05385 3.10012 0.98947 -1.09791 0.91922 -1.15998 2.99533 3.08849 1.00930 -1.11859 -1.10332 3.10067 0.97279 3.09270 -0.05693 -0.00181 3.13175 -3.09881 0.07174 -0.00312 -3.11575 0.00389 3.13175 -3.12981 -0.00194 0.00601 -3.11753 3.11850 -0.00504 -1.37490 1.69753 0.73081 -2.47993 2.82312 -0.38762 -0.00101 3.12331 -3.12879 -0.00447 -0.00387 -3.12819 3.11953 -0.00478 -0.03166 3.09068 -3.10601 0.01633 -3.08803 0.02608 -0.01227 3.10184 3.11382 -0.02298 -0.00889 3.13749 0.00101 3.14012 -3.11248 0.02663 -0.00305 -3.14150 3.13369 -0.00477 0.00688 -3.13788 -3.13221 0.00621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001427 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.264737e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 17 11 5 11 27 11 12 30 6 7 8 9 10 22 23 40 24 25 26 13 28 14 29 16 31 32 15 33 15 34 35 17 18 19 20 36 21 37 21 38 39 1.7685 1.2273 1.4742 1.3788 1.0085 1.3822 1.4643 1.011 1.5417 1.5431 1.5426 1.3986 1.4015 1.0923 1.0948 1.0911 1.0918 1.0908 1.0919 1.3956 1.0824 1.3908 1.0833 1.5151 1.0902 1.0881 1.391 1.0842 1.394 1.0839 1.0839 1.3985 1.3996 1.3909 1.3923 1.0837 1.3927 1.0825 1.3937 1.0838 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 9 5 5 5 22 22 23 5 5 5 24 24 25 6 6 13 6 6 14 2 2 3 4 4 4 16 16 31 9 9 15 10 10 15 13 13 14 12 12 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 11 27 27 12 30 30 6 7 8 7 8 8 9 10 10 22 23 40 23 40 40 24 25 26 25 26 26 13 28 28 14 29 29 3 4 4 16 31 32 31 32 32 15 33 33 15 34 34 14 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 130.2006 117.2874 111.6826 117.9947 117.0097 114.2507 110.4728 106.1071 110.0581 107.7043 113.3699 108.8286 122.0898 119.659 118.1965 110.634 110.5714 109.9216 109.0591 108.2273 108.3622 108.7452 111.8096 111.569 107.9738 107.9489 108.6573 120.8338 120.4472 118.7174 121.038 119.2308 119.7106 120.6974 122.439 116.862 111.8279 108.0276 107.5993 110.9 109.9591 108.4004 120.3381 119.5289 120.1284 120.2196 119.5358 120.2364 119.3731 120.2836 120.3359 122.2625 120.267 117.358 119.9052 117.8731 122.2129 121.3474 118.1815 120.4522 119.1801 119.7586 121.0606 119.921 119.8711 120.2078 119.9742 119.5393 120.4863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 27 27 27 5 5 27 27 12 12 30 30 11 11 11 30 30 30 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 28 28 6 6 29 29 4 4 31 31 32 32 9 9 33 33 10 10 34 34 12 12 18 18 12 12 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 31 32 16 31 32 9 10 9 10 9 10 22 23 40 22 23 40 22 23 40 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 15 33 15 33 15 34 15 34 17 18 17 18 17 18 14 35 14 35 13 35 13 35 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 -59.4464 -175.9132 66.5026 131.9626 15.4957 -102.0885 -175.016 4.5351 -5.9211 173.63 -18.8217 161.6357 -161.2954 19.162 -79.3378 158.3532 41.5141 64.1345 -58.1744 -175.0135 146.9589 -35.7796 -97.571 79.6905 22.8933 -159.8452 59.224 -61.7076 178.6943 -59.092 179.9764 60.3783 177.6247 56.6932 -62.905 52.6694 -66.4604 171.6219 176.9605 57.8307 -64.0871 -63.2143 177.6559 55.7381 177.1968 -3.2639 -0.1031 179.4363 -177.5455 4.1122 -0.1779 -178.5202 0.2215 179.4368 -179.3257 -0.1103 0.3426 -178.6225 178.6771 -0.2881 -78.7662 97.2751 41.8846 -142.074 161.7628 -22.1959 -0.0576 178.9546 -179.2682 -0.256 -0.2211 -179.2328 178.7367 -0.2749 -1.8096 177.0852 -177.9602 0.9346 -176.9341 1.4935 -0.7029 177.7247 178.4076 -1.3166 -0.5086 179.7672 0.0584 179.9162 -178.3338 1.524 -0.1748 -179.9937 179.5457 -0.2732 0.3939 -179.7889 -179.4634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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2.485708 2.488930 0.000000 6.873597 5.631446 3.371017 5.117787 2.172336 2.720713 1.091080 2.764227 3.212454 3.594029 4.674639 6.533424 4.317093 4.608923 4.915166 6.934810 7.080801 7.507920 7.775717 8.164361 8.291917 1.768898 1.772435 3.145629 3.757798 2.536795 3.531454 3.227404 3.872725 4.632315 7.015183 7.082126 5.004181 5.451704 5.907724 7.648424 8.125581 8.784595 8.998576 0.000000 C17H19ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6266,1.4675,1.7325;.2997,-3.2488,-.1742;1.9495,-1.726,-.4818;.2698,-1.3654,1.1253;2.7767,-.5366,-.2091;1.938,.7487,-.3559;3.8663,-.5133,-1.3015;3.4564,-.6695,1.1693;2.1711,1.8819,.43;.9439,.8193,-1.3413;.8035,-2.1746,.1399;-1.1254,-1.5833,1.5128;1.4344,3.0511,.2355;.205,1.982,-1.5324;.4491,3.1059,-.7448;-2.0888,-.957,.5253;-2.3702,.4129,.5233;-2.6715,-1.7348,-.4818;-3.2087,.9961,-.4208;-3.5102,-1.1703,-1.4392;-3.7823,.1962,-1.406;3.4146,-.4619,-2.2946;4.4925,-1.4091,-1.2394;3.9822,-1.6254,1.2104;2.7301,-.6496,1.9829;4.1878,.1242,1.3344;2.328,-2.4183,-1.11;2.9238,1.8647,1.2076;.7328,-.0561,-1.9434;.5545,-.3953,1.1269;-1.267,-1.1683,2.5109;-1.2894,-2.6579,1.5612;1.6264,3.9143,.863;-.5733,2.0025,-2.2866;-.1341,4.009,-.8838;-2.4326,-2.7913,-.5154;-3.4022,2.0605,-.3829;-3.9475,-1.7948,-2.2094;-4.4366,.6447,-2.1448;4.5047,.362,-1.1713; 0.4022576 0.2655557 0.2072827 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= 604 604 604 604 604 MxSgAt= 40 MxSgA2= 40. 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= 584 RedAO= T EigKep= 1.12D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 8.61D-07 NBFU= 582 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= 605 605 605 605 605 MxSgAt= 40 MxSgA2= 40. 1 4.98336110e-01 1.12546906e+00 -2.52900627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003398771 0.010036897 0.009989901 -0.004020087 -0.015134325 -0.005011337 0.003719672 -0.002570368 -0.003840548 0.002069844 0.004363978 0.005525163 0.002968255 0.004835236 0.001055334 -0.000216160 -0.000319793 0.000591215 0.004604821 0.000946084 -0.003608469 0.002472118 -0.000408728 0.005448866 0.003439593 0.001468503 0.004351543 -0.000369958 -0.003472836 -0.004027305 0.002993163 0.005159582 0.001364432 -0.006323421 -0.005211338 0.005779098 0.000010142 0.004263593 0.002684132 -0.003167588 -0.000445331 -0.003713213 -0.003414933 0.003750322 -0.001427305 0.000542620 -0.002228773 0.001181954 -0.002145440 -0.002598478 -0.003717555 0.001315355 -0.005533539 -0.000430400 -0.002549583 0.004560687 -0.000606909 -0.001024767 -0.003453656 -0.003978702 -0.003441297 0.001852516 -0.003624152 -0.001369011 -0.000304580 -0.001196957 0.000820199 -0.001399235 0.000479179 0.000807408 -0.001601282 -0.000422406 -0.001498636 -0.000181744 0.000082933 0.000463708 0.001568906 -0.000268484 -0.000022812 -0.001907071 -0.001001284 0.000279060 -0.000112023 0.000403046 0.000556307 -0.000978373 0.000174578 0.000778809 0.001653658 -0.000534119 -0.000185528 0.000920360 0.000563554 0.001105985 -0.000878107 -0.001346890 -0.000070894 0.001195853 0.000984017 -0.001047990 -0.000106082 -0.000930153 -0.001156603 0.001007996 -0.000091004 0.001020305 -0.000905826 0.000177078 -0.000100990 0.001041695 0.000392518 -0.000392437 -0.000958300 -0.001107980 -0.001044954 0.000522997 -0.001124183 0.000196956 0.001560926 0.000780811 0.015134325 0.003095031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1304.51320918523 -1304.51322165098 -0.000012465749 -1304.51322147072 0.000000180265 -1304.51322191762 -0.000000446902 -1304.51322194007 -0.000000022448 -1304.51322194120 -0.000000001129 -1304.51322194150 -0.000000000301 -1304.51322194144 0.000000000054 -1304.51322194143 0.000000000016 -1304.51322194141 0.000000000013 -1304.51322194 10 1.299707170501e+03 -6.803120661933e+03 2.325818354690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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) PT113536S 2023-05-23T06:11:51.000 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.166570 -0.372593 -0.424976 -0.019950 0.397172 0.616747 -0.663581 -0.421870 -0.486345 -0.311898 0.225592 -0.752247 -0.207172 -0.332474 -0.191750 -0.197410 1.667966 -0.494121 -0.459414 -0.276324 -0.189764 0.157043 0.152022 0.157900 0.167326 0.133056 0.329514 0.116096 0.142289 0.264789 0.198963 0.184422 0.120382 0.124273 0.119021 0.143566 0.140390 0.128603 0.126728 0.154598 -0.00000 -101.55549 -19.07461 -14.32963 -14.32944 -10.29101 -10.24299 -10.24099 -10.20984 -10.19586 -10.19429 -10.19034 -10.18808 -10.18487 -10.18379 -10.18351 -10.18292 -10.18259 -10.18187 -10.18066 -10.17973 -10.17163 -9.47050 -7.23486 -7.22536 -7.22508 -1.04463 -0.93725 -0.91833 -0.89291 -0.86728 -0.84179 -0.80306 -0.77780 -0.75779 -0.74744 -0.74230 -0.70963 -0.69398 -0.64090 -0.62012 -0.61589 -0.61047 -0.59185 -0.58066 -0.55196 -0.52861 -0.51993 -0.49611 -0.48367 -0.47334 -0.47016 -0.46141 -0.45553 -0.45348 -0.44492 -0.43564 -0.43311 -0.42612 -0.42072 -0.41664 -0.40114 -0.39743 -0.39564 -0.38837 -0.38705 -0.37492 -0.37164 -0.36380 -0.35941 -0.35049 -0.34580 -0.33780 -0.32159 -0.27587 -0.26942 -0.26650 -0.26252 -0.25537 -0.25011 -0.24791 -0.02965 -0.02924 -0.02442 -0.02118 -0.00680 -0.00197 0.00624 0.01526 0.01771 0.02354 0.02857 0.02916 0.03160 0.04027 0.04343 0.04670 0.05038 0.05219 0.05424 0.05857 0.06339 0.06421 0.07523 0.07682 0.08131 0.08271 0.09029 0.09141 0.09527 0.10213 0.10383 0.10737 0.11136 0.11409 0.11871 0.12062 0.12499 0.12636 0.13044 0.13278 0.13519 0.13772 0.13969 0.14799 0.15256 0.15543 0.15718 0.16254 0.16393 0.16452 0.16709 0.16975 0.17268 0.17466 0.17930 0.18228 0.18421 0.18548 0.18858 0.19082 0.19254 0.19365 0.19583 0.19742 0.20608 0.20829 0.21308 0.21382 0.21589 0.21731 0.22048 0.22144 0.22572 0.22757 0.22955 0.23370 0.23645 0.24004 0.24397 0.24539 0.24686 0.25219 0.25432 0.25469 0.25764 0.26009 0.26535 0.26726 0.26840 0.27317 0.27632 0.27834 0.28372 0.28550 0.29136 0.29346 0.29796 0.30166 0.30467 0.30869 0.31204 0.31921 0.32232 0.32390 0.32641 0.33020 0.33504 0.34149 0.34221 0.34500 0.34713 0.35188 0.35698 0.35723 0.36348 0.37182 0.37930 0.38838 0.39556 0.40135 0.40497 0.42454 0.42531 0.44962 0.45482 0.45952 0.46768 0.47280 0.49186 0.49596 0.49955 0.50257 0.50727 0.52207 0.52807 0.53226 0.53593 0.54156 0.55002 0.55553 0.55618 0.56072 0.56683 0.57713 0.57833 0.58345 0.58930 0.59660 0.59981 0.61055 0.61764 0.62139 0.62390 0.62737 0.63439 0.64642 0.64971 0.65504 0.65846 0.66553 0.67070 0.67783 0.67879 0.68543 0.68983 0.69227 0.69535 0.70035 0.70383 0.71087 0.71342 0.71505 0.72426 0.72502 0.73602 0.73858 0.73969 0.74052 0.74578 0.75066 0.75687 0.76103 0.76958 0.77245 0.77990 0.78672 0.79039 0.79487 0.80427 0.81332 0.82407 0.83187 0.83379 0.83863 0.84166 0.85269 0.85977 0.86736 0.87178 0.88035 0.88777 0.89746 0.89958 0.91108 0.91429 0.92144 0.92255 0.93307 0.94617 0.95011 0.95402 0.97265 0.97530 0.99888 1.00048 1.00971 1.01574 1.02302 1.02965 1.03380 1.04621 1.04898 1.05766 1.06752 1.07735 1.08742 1.09751 1.10367 1.11076 1.11666 1.12794 1.13453 1.14833 1.15087 1.15687 1.16879 1.18925 1.19525 1.21874 1.23547 1.26166 1.26641 1.27219 1.28063 1.29447 1.30638 1.30720 1.32467 1.33479 1.33873 1.36860 1.39679 1.40304 1.42497 1.44639 1.45437 1.46171 1.47537 1.48511 1.49210 1.49833 1.51029 1.51317 1.52347 1.52606 1.53461 1.53978 1.54796 1.55651 1.56181 1.57315 1.57874 1.59037 1.59388 1.60217 1.61058 1.61511 1.62663 1.62900 1.63860 1.64390 1.65397 1.66165 1.66705 1.67223 1.68366 1.68647 1.70355 1.70586 1.71860 1.72394 1.73344 1.74706 1.75037 1.75540 1.76037 1.76358 1.78538 1.78998 1.79858 1.80798 1.81714 1.82302 1.83443 1.84016 1.85254 1.86036 1.87047 1.89161 1.89467 1.90283 1.91640 1.92268 1.92336 1.93292 1.93810 1.94405 1.95032 1.95285 1.95671 1.96797 1.96880 1.97666 1.98857 1.99346 1.99848 2.01639 2.02704 2.03782 2.04453 2.06957 2.07644 2.09039 2.11277 2.11708 2.12560 2.14114 2.16296 2.17150 2.19135 2.21913 2.22631 2.24071 2.27776 2.28330 2.30603 2.32602 2.32757 2.33941 2.35745 2.36846 2.37307 2.39105 2.39485 2.41674 2.42222 2.43528 2.44569 2.44931 2.45922 2.46515 2.46890 2.48972 2.50259 2.51972 2.52816 2.54122 2.54341 2.55438 2.56175 2.57502 2.57979 2.60278 2.61650 2.62436 2.64250 2.64957 2.65759 2.66548 2.68689 2.69504 2.70372 2.71372 2.71586 2.72903 2.73808 2.73994 2.75389 2.75711 2.76467 2.76693 2.77938 2.78943 2.80573 2.81074 2.81349 2.82586 2.83415 2.85218 2.85581 2.86533 2.86897 2.87708 2.89036 2.89492 2.90275 2.91001 2.91694 2.92697 2.93477 2.95133 2.95371 2.97122 2.97900 2.98487 3.00772 3.01824 3.04254 3.05574 3.07879 3.08876 3.11844 3.14526 3.17167 3.17907 3.21263 3.22590 3.23406 3.26493 3.29116 3.33183 3.36070 3.38667 3.39631 3.39702 3.41068 3.42504 3.46728 3.52978 3.53819 3.54704 3.56886 3.58509 3.61633 3.63487 3.67161 3.69001 3.75642 3.78585 3.80138 3.82572 3.83391 3.84826 3.88924 3.92403 3.98235 4.01313 4.02416 4.04309 4.05640 4.07487 4.08852 4.15436 4.16117 4.17750 4.25905 4.33873 4.39054 4.74569 4.83613 4.84658 4.85127 4.87184 5.14452 5.16250 5.29431 5.84484 9.86411 23.57297 23.63289 23.77254 23.87289 23.91700 23.92797 23.96525 23.97205 23.98357 23.99019 23.99571 24.06066 24.08297 24.08512 24.10149 24.17778 24.19664 26.16200 26.27397 26.81399 35.59462 35.65677 50.06095 215.87196 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.109160 -0.373025 -0.424171 -0.022230 0.358335 0.581988 -0.647815 -0.413935 -0.472349 -0.268409 0.215342 -0.765068 -0.231882 -0.339052 -0.174276 -0.245532 1.645326 -0.517485 -0.407795 -0.285528 -0.196470 0.157322 0.152116 0.158650 0.171591 0.133090 0.329643 0.118986 0.141541 0.274229 0.199311 0.185117 0.122212 0.124764 0.120595 0.148687 0.141714 0.130428 0.128807 0.154389 -0.00000 5.07605429e-01 1.10713570e+00 -3.58437780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2902 2.8141 -0.9111 3.2270 -120.4153 -140.9663 -129.8983 -1.5699 5.9894 0.4399 10.0113 -10.5397 0.5284 -1.5699 5.9894 0.4399 30.6006 59.1912 4.4590 -10.5474 -15.7467 -21.5448 -6.1667 -10.7548 6.6640 17.7115 -4347.1459 -2597.3912 -1120.6665 -89.9302 89.2650 -25.3468 29.3424 12.5270 26.8404 -1091.5324 -882.7416 -592.7763 34.9319 27.2909 -3.2305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1304.5132219 5.318E-9 4.65E-6 6.6874692,-7.7218276,1.0343584,1.822271,4.7416373,1.1242955 C01 [X(C17H19Cl1N2O1)] 0.2886018 1.197704 -0.3067647 -0.000002087 -0.000008487 -0.000004705 -0.000003202 0.000002400 -0.000003016 -0.000014204 0.000009054 -0.000014208 -0.000003133 -0.000008132 -0.000009985 0.000001297 -0.000001013 0.000010035 0.000012685 -0.000001075 0.000008069 -0.000005773 -0.000000924 -0.000000120 0.000000939 -0.000001500 -0.000007749 -0.000009630 0.000003654 0.000002161 0.000001172 0.000000423 0.000000653 -0.000002044 -0.000004160 0.000018075 0.000009061 0.000005743 -0.000010151 0.000003444 -0.000001816 -0.000000280 -0.000001318 -0.000003085 0.000000933 0.000002178 0.000002075 -0.000001423 -0.000000502 0.000007001 0.000005586 0.000008178 0.000006576 0.000004312 -0.000005815 -0.000004527 -0.000009083 0.000002287 0.000000671 -0.000004231 0.000001544 0.000000171 0.000001732 0.000001979 0.000002171 -0.000003115 0.000000706 -0.000000939 0.000000809 0.000001312 -0.000001443 0.000000758 0.000001099 -0.000001495 0.000002334 -0.000005313 -0.000002507 -0.000000430 0.000002513 -0.000002982 0.000001432 0.000006895 -0.000001955 0.000008262 -0.000000636 -0.000000168 -0.000000862 0.000001815 -0.000000399 -0.000000912 -0.000003810 0.000003400 0.000000258 -0.000001128 -0.000000300 0.000002901 -0.000002555 -0.000000837 0.000001912 -0.000000339 -0.000000162 0.000000573 -0.000000511 0.000001320 -0.000000420 0.000000134 -0.000001204 0.000001711 0.000001178 0.000001508 0.000000002 -0.000000954 0.000000744 -0.000001733 0.000000987 0.000000876 -0.000001883 0.000000002 0.000001542 -0.000000618 0.000001549 -0.000000225 0.000002414 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.015,1.1012,1.5633;.9647,-3.0609,-.2775;2.2788,-1.2228,-.4498;.4624,-1.2618,1.0446;2.8223,.1033,-.104;1.7462,1.1919,-.2885;3.9504,.3817,-1.1194;3.426,.074,1.3152;1.6889,2.3259,.528;.8237,1.0843,-1.338;1.2137,-1.9153,.086;-.8789,-1.7734,1.3332;.7396,3.3234,.3012;-.1267,2.0747,-1.5617;-.1715,3.202,-.7429;-1.8867,-1.3311,.2919;-2.4454,-.0491,.291;-2.2304,-2.1832,-.7639;-3.3251,.3756,-.6992;-3.1055,-1.7765,-1.7675;-3.6566,-.497,-1.7328;3.5618,.3671,-2.1401;4.7435,-.3674,-1.0282;4.135,-.7539,1.3779;2.6613,-.0793,2.0778;3.9648,.9964,1.5413;2.8317,-1.804,-1.0609;2.378,2.442,1.3546;.8373,.2017,-1.9659;.539,-.2543,1.0798;-1.1666,-1.4251,2.3254;-.8192,-2.8596,1.3545;.7082,4.1893,.953;-.8429,1.956,-2.3666;-.9192,3.9691,-.9078;-1.7759,-3.1665,-.7967;-3.7372,1.3758,-.6589;-3.354,-2.4556,-2.5748;-4.3416,-.172,-2.5076;4.3838,1.3655,-.9332; Gaussian 16 GINC-BELVIS28 APULGAR Optimization cumyluron CONF6 gas EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.015,1.1012,1.5633;.9647,-3.0609,-.2775;2.2788,-1.2228,-.4498;.4624,-1.2618,1.0446;2.8223,.1033,-.104;1.7462,1.1919,-.2885;3.9504,.3817,-1.1194;3.426,.074,1.3152;1.6889,2.3259,.528;.8237,1.0843,-1.338;1.2137,-1.9153,.086;-.8789,-1.7734,1.3332;.7396,3.3234,.3012;-.1267,2.0747,-1.5617;-.1715,3.202,-.7429;-1.8867,-1.3311,.2919;-2.4454,-.0491,.291;-2.2304,-2.1832,-.7639;-3.3251,.3756,-.6992;-3.1055,-1.7765,-1.7675;-3.6566,-.497,-1.7328;3.5618,.3671,-2.1401;4.7435,-.3674,-1.0282;4.135,-.7539,1.3779;2.6613,-.0793,2.0778;3.9648,.9964,1.5413;2.8317,-1.804,-1.0609;2.378,2.442,1.3546;.8373,.2017,-1.9659;.539,-.2543,1.0798;-1.1666,-1.4251,2.3254;-.8192,-2.8596,1.3545;.7082,4.1893,.953;-.8429,1.956,-2.3666;-.9192,3.9691,-.9078;-1.7759,-3.1665,-.7967;-3.7372,1.3758,-.6589;-3.354,-2.4556,-2.5748;-4.3416,-.172,-2.5076;4.3838,1.3655,-.9332; Optimization cumyluron CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/gas/CONF6/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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 17 11 5 11 27 11 12 30 6 7 8 9 10 22 23 40 24 25 26 13 28 14 29 16 31 32 15 33 15 34 35 17 18 19 20 36 21 37 21 38 39 1.7685 1.2273 1.4742 1.3788 1.0085 1.3822 1.4643 1.011 1.5417 1.5431 1.5426 1.3986 1.4015 1.0923 1.0948 1.0911 1.0918 1.0908 1.0919 1.3956 1.0824 1.3908 1.0833 1.5151 1.0902 1.0881 1.391 1.0842 1.394 1.0839 1.0839 1.3985 1.3996 1.3909 1.3923 1.0837 1.3927 1.0825 1.3937 1.0838 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 9 5 5 5 22 22 23 5 5 5 24 24 25 6 6 13 6 6 14 2 2 3 4 4 4 16 16 31 9 9 15 10 10 15 13 13 14 12 12 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 11 27 27 12 30 30 6 7 8 7 8 8 9 10 10 22 23 40 23 40 40 24 25 26 25 26 26 13 28 28 14 29 29 3 4 4 16 31 32 31 32 32 15 33 33 15 34 34 14 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 20 39 39 130.2006 117.2874 111.6826 117.9947 117.0097 114.2507 110.4728 106.1071 110.0581 107.7043 113.3699 108.8286 122.0898 119.659 118.1965 110.634 110.5714 109.9216 109.0591 108.2273 108.3622 108.7452 111.8096 111.569 107.9738 107.9489 108.6573 120.8338 120.4472 118.7174 121.038 119.2308 119.7106 120.6974 122.439 116.862 111.8279 108.0276 107.5993 110.9 109.9591 108.4004 120.3381 119.5289 120.1284 120.2196 119.5358 120.2364 119.3731 120.2836 120.3359 122.2625 120.267 117.358 119.9052 117.8731 122.2129 121.3474 118.1815 120.4522 119.1801 119.7586 121.0606 119.921 119.8711 120.2078 119.9742 119.5393 120.4863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 27 27 27 5 5 27 27 12 12 30 30 11 11 11 30 30 30 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 28 28 6 6 29 29 4 4 31 31 32 32 9 9 33 33 10 10 34 34 12 12 18 18 12 12 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 31 32 16 31 32 9 10 9 10 9 10 22 23 40 22 23 40 22 23 40 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 15 33 15 33 15 34 15 34 17 18 17 18 17 18 14 35 14 35 13 35 13 35 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 -59.4464 -175.9132 66.5026 131.9626 15.4957 -102.0885 -175.016 4.5351 -5.9211 173.63 -18.8217 161.6357 -161.2954 19.162 -79.3378 158.3532 41.5141 64.1345 -58.1744 -175.0135 146.9589 -35.7796 -97.571 79.6905 22.8933 -159.8452 59.224 -61.7076 178.6943 -59.092 179.9764 60.3783 177.6247 56.6932 -62.905 52.6694 -66.4604 171.6219 176.9605 57.8307 -64.0871 -63.2143 177.6559 55.7381 177.1968 -3.2639 -0.1031 179.4363 -177.5455 4.1122 -0.1779 -178.5202 0.2215 179.4368 -179.3257 -0.1103 0.3426 -178.6225 178.6771 -0.2881 -78.7662 97.2751 41.8846 -142.074 161.7628 -22.1959 -0.0576 178.9546 -179.2682 -0.256 -0.2211 -179.2328 178.7367 -0.2749 -1.8096 177.0852 -177.9602 0.9346 -176.9341 1.4935 -0.7029 177.7247 178.4076 -1.3166 -0.5086 179.7672 0.0584 179.9162 -178.3338 1.524 -0.1748 -179.9937 179.5457 -0.2732 0.3939 -179.7889 -179.4634 0.3538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00284 0.00352 0.00439 0.00483 0.00533 0.00720 0.00968 0.01480 0.01582 0.01692 0.01729 0.01745 0.01755 0.01932 0.02115 0.02215 0.02335 0.02405 0.02469 0.02483 0.02642 0.02710 0.02824 0.02858 0.02870 0.03182 0.04177 0.04496 0.04587 0.04633 0.04760 0.05114 0.05198 0.06234 0.06389 0.07200 0.08088 0.08885 0.11017 0.11021 0.11636 0.11717 0.11856 0.11919 0.12089 0.12173 0.12178 0.12247 0.12494 0.12560 0.12739 0.13553 0.14233 0.14681 0.15112 0.15303 0.15716 0.18101 0.18706 0.18950 0.19171 0.19328 0.19435 0.19605 0.19773 0.21091 0.22412 0.23646 0.24308 0.24939 0.25126 0.25318 0.26674 0.27500 0.28129 0.29243 0.31226 0.32477 0.33043 0.33587 0.33621 0.33801 0.33960 0.34037 0.34402 0.34521 0.34544 0.35447 0.35570 0.35595 0.35647 0.35734 0.35844 0.36052 0.36122 0.36693 0.36787 0.39398 0.41251 0.41597 0.42034 0.43697 0.45205 0.45819 0.46305 0.46397 0.46525 0.47068 0.48336 0.50488 0.50669 0.77404 0.78707 Angle between quadratic step and forces= 79.46 degrees. 1 2 3 0.00139892 0.00000127 0.00000000 0.00000061 0.00000033 0.00000033 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 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 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 3.34189 2.31930 2.78588 2.60562 1.90582 2.61203 2.76715 1.91048 2.91348 2.91607 2.91505 2.64295 2.64838 2.06406 2.06880 2.06184 2.06315 2.06133 2.06336 2.63727 2.04539 2.62819 2.04706 2.86319 2.06013 2.05619 2.62860 2.04893 2.63433 2.04828 2.04831 2.64275 2.64484 2.62842 2.63110 2.04786 2.63181 2.04562 2.63362 2.04809 2.04854 2.27243 2.04705 1.94923 2.05940 2.04220 1.99405 1.92811 1.85192 1.92088 1.87979 1.97868 1.89942 2.13087 2.08844 2.06292 1.93093 1.92983 1.91849 1.90344 1.88892 1.89128 1.89796 1.95145 1.94725 1.88450 1.88406 1.89643 2.10895 2.10220 2.07201 2.11251 2.08097 2.08934 2.10657 2.13696 2.03963 1.95177 1.88544 1.87796 1.93557 1.91915 1.89194 2.10030 2.08617 2.09664 2.09823 2.08629 2.09852 2.08345 2.09935 2.10026 2.13388 2.09906 2.04828 2.09274 2.05727 2.13302 2.11791 2.06266 2.10229 2.08009 2.09018 2.11291 2.09302 2.09214 2.09802 2.09394 2.08635 2.10288 -1.03753 -3.07026 1.16069 2.30318 0.27045 -1.78178 -3.05460 0.07915 -0.10334 3.03041 -0.32850 2.82108 -2.81514 0.33444 -1.38471 2.76379 0.72456 1.11936 -1.01534 -3.05456 2.56492 -0.62447 -1.70293 1.39086 0.39956 -2.78982 1.03365 -1.07700 3.11880 -1.03135 3.14118 1.05380 3.10014 0.98948 -1.09790 0.91925 -1.15995 2.99537 3.08854 1.00934 -1.11853 -1.10330 3.10068 0.97281 3.09267 -0.05697 -0.00180 3.13175 -3.09875 0.07177 -0.00311 -3.11577 0.00387 3.13176 -3.12982 -0.00193 0.00598 -3.11755 3.11850 -0.00503 -1.37473 1.69777 0.73102 -2.47966 2.82329 -0.38739 -0.00100 3.12335 -3.12882 -0.00447 -0.00386 -3.12820 3.11954 -0.00480 -0.03158 3.09072 -3.10599 0.01631 -3.08808 0.02607 -0.01227 3.10188 3.11380 -0.02298 -0.00888 3.13753 0.00102 3.14013 -3.11251 0.02660 -0.00305 -3.14148 3.13366 -0.00477 0.00688 -3.13791 -3.13223 0.00618 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 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 0.00001 -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 0.00001 0.00001 0.00001 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00006 0.00010 0.00003 -0.00005 -0.00003 0.00002 -0.00005 -0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00020 -0.00031 -0.00017 0.00002 0.00001 -0.00001 -0.00016 -0.00003 0.00009 -0.00002 0.00005 0.00006 0.00010 -0.00009 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00004 0.00004 -0.00009 0.00003 0.00001 -0.00005 0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00002 0.00001 -0.00013 0.00002 0.00004 0.00005 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00138 -0.00126 -0.00136 0.00329 0.00342 0.00331 0.00237 0.00268 -0.00211 -0.00180 -0.00028 -0.00058 -0.00031 -0.00062 -0.00014 -0.00013 -0.00014 -0.00009 -0.00009 -0.00010 -0.00055 -0.00047 -0.00068 -0.00060 -0.00059 -0.00051 -0.00025 -0.00022 -0.00018 -0.00004 -0.00001 0.00003 -0.00012 -0.00009 -0.00005 0.00009 0.00010 0.00008 -0.00001 0.00001 -0.00002 0.00004 0.00005 0.00002 0.00004 0.00007 -0.00004 -0.00001 -0.00009 -0.00007 -0.00001 0.00001 0.00005 0.00001 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00000 0.00001 -0.00020 -0.00001 -0.00022 0.00002 -0.00019 -0.00001 -0.00009 0.00002 -0.00005 -0.00003 0.00004 -0.00001 0.00007 -0.00037 -0.00028 -0.00017 -0.00007 0.00024 0.00020 0.00004 -0.00000 0.00013 0.00006 0.00004 -0.00003 0.00002 -0.00001 0.00007 0.00003 0.00002 -0.00003 0.00010 0.00005 -0.00005 -0.00000 -0.00002 0.00004 -0.00005 -0.00001 0.00006 0.00010 0.00003 -0.00005 -0.00003 0.00002 -0.00005 -0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 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-0.00503 -1.37472 1.69757 0.73101 -2.47988 2.82331 -0.38758 -0.00102 3.12326 -3.12880 -0.00452 -0.00389 -3.12816 3.11954 -0.00473 -0.03196 3.09044 -3.10616 0.01624 -3.08784 0.02626 -0.01223 3.10188 3.11394 -0.02292 -0.00883 3.13750 0.00104 3.14012 -3.11244 0.02663 -0.00303 -3.14151 3.13376 -0.00472 0.00682 -3.13791 -3.13224 0.00621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004678 0.001399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.285292e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 605 A 584 A 584 925 605 80 80 1873.1340067789 40 40 40 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 -0.0520919786 0.000000 5.439645 0.000000 5.281098 2.266122 0.000000 3.462695 2.288407 2.352453 0.000000 5.212949 3.673250 1.474224 2.958353 0.000000 4.193361 4.324013 2.477954 3.073461 1.541747 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1.515135 5.344359 4.258319 4.955969 0.000000 1.768455 4.585059 4.923899 3.239467 5.284708 4.409772 6.563649 5.961371 4.773862 3.824299 4.112672 2.552159 4.638782 3.649607 4.099895 1.398485 0.000000 4.031126 3.348873 4.621012 3.372023 5.585050 5.237450 6.701252 6.435214 6.112465 4.509266 3.557428 2.528270 6.346521 4.815830 5.765421 1.399590 2.390307 0.000000 2.713294 5.512679 5.832775 4.479649 6.182163 5.153044 7.287662 7.051700 5.518194 4.257119 5.144483 3.838335 5.119806 3.723039 4.235084 2.442162 1.390900 2.783966 0.000000 4.534881 4.520591 5.570773 4.571935 6.437319 5.876900 7.406943 7.455707 6.714580 4.879223 4.702081 3.817344 6.713683 4.873131 5.868879 2.434115 2.767132 1.392321 2.412734 0.000000 4.014167 5.481600 6.115749 5.026448 6.707419 5.842013 7.682119 7.731738 6.454047 4.767533 5.388827 4.329584 6.169218 4.370721 5.177692 2.815614 2.400644 2.411764 1.392694 1.393654 0.000000 6.734556 4.686745 2.651604 4.733065 2.182236 2.721162 1.092254 3.470409 3.803079 2.941894 3.959619 6.030404 4.760730 4.105499 4.891393 6.203594 6.493834 6.476654 7.036034 7.013265 7.281329 0.000000 7.385811 4.700865 2.672272 4.839895 2.183324 3.458660 1.094759 2.724422 4.359658 4.191485 4.012145 6.258217 5.605466 5.474283 6.081048 6.828726 7.315930 7.211248 8.109483 8.008666 8.430648 1.781137 0.000000 6.426327 4.255993 2.646809 3.722505 2.157301 3.502724 2.749571 1.091770 4.023753 4.660429 3.398858 5.116727 5.414063 5.899513 6.220261 6.146020 6.706728 6.866432 7.825817 7.960125 8.393545 3.736518 2.511771 0.000000 4.850309 4.161214 2.800458 2.702022 2.195386 2.837765 3.478060 1.090811 3.021989 4.049518 3.071514 3.994678 4.292731 5.065472 5.171777 5.043887 5.410388 6.035715 6.614814 7.136000 7.389927 4.336045 3.750515 1.765452 0.000000 5.980759 5.363776 3.425147 4.196790 2.193205 2.882501 2.730897 1.091884 2.823890 4.262063 4.262039 5.583628 4.165964 5.247149 5.214516 6.420188 6.614227 7.335130 7.651724 8.284105 8.428315 3.756524 3.011449 1.766040 1.773167 0.000000 6.230373 2.383144 1.008515 3.215745 2.133935 3.278789 2.456030 3.086478 4.570260 3.528627 1.986408 4.416097 5.702911 4.903838 5.846392 4.931264 5.723268 5.084933 6.541289 5.979129 6.652693 2.532091 2.391643 2.957926 3.585486 3.987224 0.000000 4.597768 5.911264 4.086107 4.181382 2.791882 2.159122 3.583072 2.589860 1.082376 3.392569 4.685275 5.327092 2.137941 3.861793 3.387702 5.792558 5.531960 6.864254 6.404207 7.590265 7.388254 4.233144 4.377954 3.647086 2.638251 2.154736 4.906085 0.000000 4.626049 3.675753 2.530908 3.368300 2.723288 2.149477 3.231095 4.181290 3.384871 1.083258 2.972112 4.210791 3.859390 2.145013 3.393447 3.855843 3.991617 4.067360 4.354437 4.415682 4.553923 2.734993 4.057262 4.792541 4.444936 4.765864 2.969716 4.291690 0.000000 2.931587 3.146434 2.510851 1.010983 2.596658 2.328391 4.108371 2.915090 2.878273 2.778287 2.049850 2.093412 3.666979 3.584074 3.971527 2.768488 3.093784 3.845698 4.300403 4.868959 5.056993 4.459955 4.704727 3.642706 2.351712 3.676051 3.498694 3.275318 3.094096 0.000000 2.771791 3.740716 4.428699 2.078639 4.914186 4.708081 6.427671 4.935545 5.045261 4.866089 3.304722 1.090172 5.502650 5.332919 5.640412 2.159305 2.769082 3.354103 4.129157 4.542552 4.850832 6.746136 6.877139 5.427263 4.065099 5.727981 5.253328 5.334916 5.007742 2.414808 0.000000 4.142692 2.426097 3.941118 2.071626 4.915957 5.069126 6.274984 5.160376 5.819255 5.050058 2.575554 1.088088 6.462918 5.773370 6.446821 2.145942 3.416855 2.633678 4.578646 4.018335 4.812939 6.466619 6.544651 5.383211 4.513012 6.147408 4.503093 6.191108 4.810477 2.950904 1.766713 0.000000 4.162257 7.358354 5.807370 5.457441 4.720437 3.406409 5.413454 4.945074 2.148207 3.860504 6.186636 6.182047 1.084248 3.390062 2.150465 6.135621 5.324265 7.224429 5.791527 7.585280 6.944512 5.685038 6.401045 6.029829 4.827118 4.598607 6.669770 2.450045 4.943508 4.448702 6.076196 7.223721 0.000000 4.189107 5.727180 4.850130 4.867667 4.688848 3.406730 5.197070 5.943152 3.863391 2.143680 5.023113 5.253410 3.389916 1.083901 2.154048 4.354549 3.694737 4.650480 3.382218 4.405637 3.786256 4.687940 6.196580 6.792923 6.014524 6.269539 5.417114 4.945475 2.461994 4.321239 5.792358 6.085820 4.291086 0.000000 3.941027 7.305279 6.114978 5.751793 5.439636 3.898870 6.052110 6.244574 3.400607 3.397823 6.337483 6.164428 2.151836 2.155116 1.083921 5.519743 4.462307 6.292155 4.329562 6.207333 5.302800 5.879830 7.133514 7.285331 6.174427 6.220105 6.886383 4.280441 4.289400 4.890264 6.293821 7.194419 2.481828 2.487304 0.000000 4.882618 2.791272 4.509842 3.468120 5.684540 5.626613 6.744132 6.482280 6.627653 5.011932 3.358817 2.698448 7.046378 5.547527 6.567649 2.136771 3.368878 1.083679 3.867304 2.154606 3.397033 6.540742 7.098638 6.744446 6.122217 7.466651 4.812044 7.303268 4.420427 4.166590 3.626427 2.374198 7.958618 5.438246 7.187669 0.000000 2.824793 6.475869 6.556559 5.243578 6.704752 5.498991 7.765263 7.543385 5.635063 4.620365 5.991440 4.696319 4.975586 3.786727 4.007035 3.414015 2.145003 3.866313 1.082494 3.400789 2.160335 7.515729 8.665892 8.405644 7.109633 8.019092 7.309127 6.525816 4.900337 4.895542 4.833086 5.523315 5.502289 3.410266 3.837707 4.949541 0.000000 5.618554 4.929026 6.145294 5.393550 7.127386 6.674138 7.970119 8.215832 7.610637 5.613708 5.313706 4.675920 7.643716 5.653829 6.744850 3.411070 3.850898 2.148557 3.396250 1.083802 2.153328 7.482314 8.504292 8.637431 7.967290 9.078787 6.401544 8.501950 4.999945 5.775623 5.464324 4.693384 8.549973 5.080473 7.069940 2.481469 4.300846 0.000000 4.858658 6.440164 7.012042 6.073235 7.561363 6.621648 8.425598 8.660824 7.198719 5.443003 6.373927 5.413552 6.776855 4.869053 5.646939 3.899636 3.382663 3.397523 2.145552 2.156464 1.084038 7.930251 9.206866 9.342815 8.371074 9.314271 7.497522 8.179397 5.220588 6.057799 5.916826 5.877620 7.516438 4.097438 5.605396 4.298520 2.485708 2.488930 0.000000 6.873597 5.631446 3.371017 5.117787 2.172336 2.720713 1.091080 2.764227 3.212454 3.594029 4.674639 6.533424 4.317093 4.608923 4.915166 6.934810 7.080801 7.507920 7.775717 8.164361 8.291917 1.768898 1.772435 3.145629 3.757798 2.536795 3.531454 3.227404 3.872725 4.632315 7.015183 7.082126 5.004181 5.451704 5.907724 7.648424 8.125581 8.784595 8.998576 0.000000 C17H19ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6266,1.4675,1.7325;.2997,-3.2488,-.1742;1.9495,-1.726,-.4818;.2698,-1.3654,1.1253;2.7767,-.5366,-.2091;1.938,.7487,-.3559;3.8663,-.5133,-1.3015;3.4564,-.6695,1.1693;2.1711,1.8819,.43;.9439,.8193,-1.3413;.8035,-2.1746,.1399;-1.1254,-1.5833,1.5128;1.4344,3.0511,.2355;.205,1.982,-1.5324;.4491,3.1059,-.7448;-2.0888,-.957,.5253;-2.3702,.4129,.5233;-2.6715,-1.7348,-.4818;-3.2087,.9961,-.4208;-3.5102,-1.1703,-1.4392;-3.7823,.1962,-1.406;3.4146,-.4619,-2.2946;4.4925,-1.4091,-1.2394;3.9822,-1.6254,1.2104;2.7301,-.6496,1.9829;4.1878,.1242,1.3344;2.328,-2.4183,-1.11;2.9238,1.8647,1.2076;.7328,-.0561,-1.9434;.5545,-.3953,1.1269;-1.267,-1.1683,2.5109;-1.2894,-2.6579,1.5612;1.6264,3.9143,.863;-.5733,2.0025,-2.2866;-.1341,4.009,-.8838;-2.4326,-2.7913,-.5154;-3.4022,2.0605,-.3829;-3.9475,-1.7948,-2.2094;-4.4366,.6447,-2.1448;4.5047,.362,-1.1713; 0.4022576 0.2655557 0.2072827 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= 584 RedAO= T EigKep= 1.12D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 8.61D-07 NBFU= 582 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= 605 605 605 605 605 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.51322194133 -1304.51322194 1 1.299707170706e+03 -6.803120665751e+03 2.325818358304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12355 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 850000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.13% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.02D-14 1.00D-09 XBig12= 2.67D+02 4.61D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.02D-14 1.00D-09 XBig12= 6.14D+01 8.20D-01. 120 vectors produced by pass 2 Test12= 4.02D-14 1.00D-09 XBig12= 4.86D-01 4.87D-02. 120 vectors produced by pass 3 Test12= 4.02D-14 1.00D-09 XBig12= 1.96D-03 2.88D-03. 120 vectors produced by pass 4 Test12= 4.02D-14 1.00D-09 XBig12= 4.66D-06 1.42D-04. 111 vectors produced by pass 5 Test12= 4.02D-14 1.00D-09 XBig12= 8.72D-09 6.44D-06. 37 vectors produced by pass 6 Test12= 4.02D-14 1.00D-09 XBig12= 1.15D-11 2.66D-07. 3 vectors produced by pass 7 Test12= 4.02D-14 1.00D-09 XBig12= 1.26D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 751 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.542 -8.242 235.778 29.951 12.552 191.220 317.159 -14.113 391.031 65.467 36.810 329.447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86549.300S 2023-05-23T07:42:21.000 -101.55549 -19.07462 -14.32963 -14.32944 -10.29101 -10.24299 -10.24099 -10.20984 -10.19586 -10.19429 -10.19034 -10.18808 -10.18487 -10.18379 -10.18351 -10.18292 -10.18259 -10.18187 -10.18066 -10.17973 -10.17163 -9.47050 -7.23486 -7.22536 -7.22508 -1.04463 -0.93725 -0.91833 -0.89291 -0.86728 -0.84179 -0.80306 -0.77780 -0.75779 -0.74744 -0.74230 -0.70963 -0.69398 -0.64090 -0.62012 -0.61589 -0.61047 -0.59185 -0.58066 -0.55196 -0.52861 -0.51993 -0.49611 -0.48367 -0.47334 -0.47016 -0.46141 -0.45553 -0.45348 -0.44492 -0.43564 -0.43311 -0.42612 -0.42072 -0.41664 -0.40114 -0.39743 -0.39564 -0.38837 -0.38705 -0.37492 -0.37164 -0.36380 -0.35941 -0.35049 -0.34580 -0.33780 -0.32159 -0.27587 -0.26942 -0.26650 -0.26252 -0.25537 -0.25011 -0.24791 -0.02965 -0.02924 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35.59462 35.65677 50.06095 215.87196 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.109160 -0.373025 -0.424171 -0.022230 0.358335 0.581988 -0.647815 -0.413935 -0.472349 -0.268409 0.215342 -0.765068 -0.231882 -0.339052 -0.174276 -0.245532 1.645326 -0.517485 -0.407795 -0.285528 -0.196470 0.157322 0.152116 0.158650 0.171591 0.133090 0.329643 0.118986 0.141541 0.274229 0.199311 0.185117 0.122212 0.124764 0.120595 0.148687 0.141714 0.130428 0.128807 0.154389 -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 Cl O N N C C C C C C C C C C C C C C C C C -0.109160 -0.373025 -0.094528 0.251999 0.358335 0.581988 -0.183989 0.049396 -0.353363 -0.126867 0.215342 -0.380640 -0.109669 -0.214288 -0.053681 -0.245532 1.645326 -0.368799 -0.266080 -0.155100 -0.067664 0.00000 5.07606189e-01 1.10713572e+00 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Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cumyluron CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 605 A 584 A 584 925 605 80 80 1873.1340067789 40 40 40 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 -0.0520919786 0.000000 5.439645 0.000000 5.281098 2.266122 0.000000 3.462695 2.288407 2.352453 0.000000 5.212949 3.673250 1.474224 2.958353 0.000000 4.193361 4.324013 2.477954 3.073461 1.541747 0.000000 6.580313 4.634061 2.411809 4.421557 1.543120 2.491022 0.000000 5.542627 4.292108 2.472409 3.261974 1.542580 2.577459 2.509434 0.000000 4.036141 5.494622 3.727899 3.826605 2.573726 1.398590 3.407140 2.950973 0.000000 4.059059 4.280991 2.868591 3.363248 2.545480 1.401462 3.212125 3.851272 2.402582 0.000000 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3.396250 1.083802 2.153328 7.482314 8.504292 8.637431 7.967290 9.078787 6.401544 8.501950 4.999945 5.775623 5.464324 4.693384 8.549973 5.080473 7.069940 2.481469 4.300846 0.000000 4.858658 6.440164 7.012042 6.073235 7.561363 6.621648 8.425598 8.660824 7.198719 5.443003 6.373927 5.413552 6.776855 4.869053 5.646939 3.899636 3.382663 3.397523 2.145552 2.156464 1.084038 7.930251 9.206866 9.342815 8.371074 9.314271 7.497522 8.179397 5.220588 6.057799 5.916826 5.877620 7.516438 4.097438 5.605396 4.298520 2.485708 2.488930 0.000000 6.873597 5.631446 3.371017 5.117787 2.172336 2.720713 1.091080 2.764227 3.212454 3.594029 4.674639 6.533424 4.317093 4.608923 4.915166 6.934810 7.080801 7.507920 7.775717 8.164361 8.291917 1.768898 1.772435 3.145629 3.757798 2.536795 3.531454 3.227404 3.872725 4.632315 7.015183 7.082126 5.004181 5.451704 5.907724 7.648424 8.125581 8.784595 8.998576 0.000000 C17H19ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6266,1.4675,1.7325;.2997,-3.2488,-.1742;1.9495,-1.726,-.4818;.2698,-1.3654,1.1253;2.7767,-.5366,-.2091;1.938,.7487,-.3559;3.8663,-.5133,-1.3015;3.4564,-.6695,1.1693;2.1711,1.8819,.43;.9439,.8193,-1.3413;.8035,-2.1746,.1399;-1.1254,-1.5833,1.5128;1.4344,3.0511,.2355;.205,1.982,-1.5324;.4491,3.1059,-.7448;-2.0888,-.957,.5253;-2.3702,.4129,.5233;-2.6715,-1.7348,-.4818;-3.2087,.9961,-.4208;-3.5102,-1.1703,-1.4392;-3.7823,.1962,-1.406;3.4146,-.4619,-2.2946;4.4925,-1.4091,-1.2394;3.9822,-1.6254,1.2104;2.7301,-.6496,1.9829;4.1878,.1242,1.3344;2.328,-2.4183,-1.11;2.9238,1.8647,1.2076;.7328,-.0561,-1.9434;.5545,-.3953,1.1269;-1.267,-1.1683,2.5109;-1.2894,-2.6579,1.5612;1.6264,3.9143,.863;-.5733,2.0025,-2.2866;-.1341,4.009,-.8838;-2.4326,-2.7913,-.5154;-3.4022,2.0605,-.3829;-3.9475,-1.7948,-2.2094;-4.4366,.6447,-2.1448;4.5047,.362,-1.1713; 0.4022576 0.2655557 0.2072827 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= 584 RedAO= T EigKep= 1.12D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 8.61D-07 NBFU= 582 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= 605 605 605 605 605 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.51322194146 -1304.51322194141 0.000000000051 -1304.51322194 2 1.299707170569e+03 -6.803120667596e+03 2.325818360285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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. PT1122.100S 2023-05-23T07:43:33.000 -101.55549 -19.07462 -14.32963 -14.32944 -10.29101 -10.24299 -10.24099 -10.20984 -10.19586 -10.19429 -10.19034 -10.18808 -10.18487 -10.18379 -10.18351 -10.18292 -10.18259 -10.18187 -10.18066 -10.17973 -10.17163 -9.47050 -7.23486 -7.22536 -7.22508 -1.04463 -0.93725 -0.91833 -0.89291 -0.86728 -0.84179 -0.80306 -0.77780 -0.75779 -0.74744 -0.74230 -0.70963 -0.69398 -0.64090 -0.62012 -0.61589 -0.61047 -0.59185 -0.58066 -0.55196 -0.52861 -0.51993 -0.49611 -0.48367 -0.47334 -0.47016 -0.46141 -0.45553 -0.45348 -0.44492 -0.43564 -0.43311 -0.42612 -0.42072 -0.41664 -0.40114 -0.39743 -0.39564 -0.38837 -0.38705 -0.37492 -0.37164 -0.36380 -0.35941 -0.35049 -0.34580 -0.33780 -0.32159 -0.27587 -0.26942 -0.26650 -0.26252 -0.25537 -0.25011 -0.24791 -0.02965 -0.02924 -0.02442 -0.02118 -0.00680 -0.00197 0.00624 0.01526 0.01771 0.02354 0.02857 0.02916 0.03160 0.04027 0.04343 0.04670 0.05038 0.05219 0.05424 0.05857 0.06339 0.06421 0.07523 0.07682 0.08131 0.08271 0.09029 0.09141 0.09527 0.10213 0.10383 0.10737 0.11136 0.11409 0.11871 0.12062 0.12499 0.12636 0.13044 0.13278 0.13519 0.13772 0.13969 0.14799 0.15256 0.15543 0.15718 0.16254 0.16393 0.16452 0.16709 0.16975 0.17268 0.17466 0.17930 0.18228 0.18421 0.18548 0.18858 0.19082 0.19254 0.19365 0.19583 0.19742 0.20608 0.20829 0.21308 0.21382 0.21589 0.21731 0.22048 0.22144 0.22572 0.22757 0.22955 0.23370 0.23645 0.24004 0.24397 0.24539 0.24686 0.25219 0.25432 0.25469 0.25764 0.26009 0.26535 0.26726 0.26840 0.27317 0.27632 0.27834 0.28372 0.28550 0.29136 0.29346 0.29796 0.30166 0.30467 0.30869 0.31204 0.31921 0.32232 0.32390 0.32641 0.33020 0.33504 0.34149 0.34221 0.34500 0.34713 0.35188 0.35698 0.35723 0.36348 0.37182 0.37930 0.38838 0.39556 0.40135 0.40497 0.42454 0.42531 0.44962 0.45482 0.45952 0.46768 0.47280 0.49186 0.49596 0.49955 0.50257 0.50727 0.52207 0.52807 0.53226 0.53593 0.54156 0.55002 0.55553 0.55618 0.56072 0.56683 0.57713 0.57833 0.58345 0.58930 0.59660 0.59981 0.61055 0.61764 0.62139 0.62390 0.62737 0.63439 0.64642 0.64971 0.65504 0.65846 0.66553 0.67070 0.67783 0.67879 0.68543 0.68983 0.69227 0.69535 0.70035 0.70383 0.71087 0.71342 0.71505 0.72426 0.72502 0.73602 0.73858 0.73969 0.74052 0.74578 0.75066 0.75687 0.76103 0.76958 0.77245 0.77990 0.78672 0.79039 0.79487 0.80427 0.81332 0.82407 0.83187 0.83379 0.83863 0.84166 0.85269 0.85977 0.86736 0.87178 0.88035 0.88777 0.89746 0.89958 0.91108 0.91429 0.92144 0.92255 0.93307 0.94617 0.95011 0.95402 0.97265 0.97530 0.99888 1.00048 1.00971 1.01574 1.02302 1.02965 1.03380 1.04621 1.04898 1.05766 1.06752 1.07735 1.08742 1.09751 1.10367 1.11076 1.11666 1.12794 1.13453 1.14833 1.15087 1.15687 1.16879 1.18925 1.19525 1.21874 1.23547 1.26166 1.26641 1.27219 1.28063 1.29447 1.30638 1.30720 1.32467 1.33479 1.33873 1.36860 1.39679 1.40304 1.42497 1.44639 1.45437 1.46171 1.47537 1.48511 1.49210 1.49833 1.51029 1.51317 1.52347 1.52606 1.53461 1.53978 1.54796 1.55651 1.56181 1.57315 1.57874 1.59037 1.59388 1.60217 1.61058 1.61511 1.62663 1.62900 1.63860 1.64390 1.65397 1.66165 1.66705 1.67223 1.68366 1.68647 1.70355 1.70586 1.71860 1.72394 1.73344 1.74706 1.75037 1.75540 1.76037 1.76358 1.78538 1.78998 1.79858 1.80798 1.81714 1.82302 1.83443 1.84016 1.85254 1.86036 1.87047 1.89161 1.89467 1.90283 1.91640 1.92268 1.92336 1.93292 1.93810 1.94405 1.95032 1.95285 1.95671 1.96797 1.96880 1.97666 1.98857 1.99346 1.99848 2.01639 2.02704 2.03782 2.04453 2.06957 2.07644 2.09039 2.11277 2.11708 2.12560 2.14114 2.16296 2.17150 2.19135 2.21913 2.22631 2.24071 2.27776 2.28330 2.30603 2.32602 2.32757 2.33941 2.35745 2.36846 2.37307 2.39105 2.39485 2.41674 2.42222 2.43528 2.44569 2.44931 2.45922 2.46515 2.46890 2.48972 2.50259 2.51972 2.52816 2.54122 2.54341 2.55438 2.56175 2.57502 2.57979 2.60278 2.61650 2.62436 2.64250 2.64957 2.65759 2.66548 2.68689 2.69504 2.70372 2.71372 2.71586 2.72903 2.73808 2.73994 2.75389 2.75711 2.76467 2.76693 2.77938 2.78943 2.80573 2.81074 2.81349 2.82586 2.83415 2.85218 2.85581 2.86533 2.86897 2.87708 2.89036 2.89492 2.90275 2.91001 2.91694 2.92697 2.93477 2.95133 2.95371 2.97122 2.97900 2.98487 3.00772 3.01824 3.04254 3.05574 3.07879 3.08876 3.11844 3.14526 3.17167 3.17907 3.21263 3.22590 3.23406 3.26493 3.29116 3.33183 3.36070 3.38667 3.39631 3.39702 3.41068 3.42504 3.46728 3.52978 3.53819 3.54704 3.56886 3.58509 3.61633 3.63487 3.67161 3.69001 3.75642 3.78585 3.80138 3.82572 3.83391 3.84826 3.88924 3.92403 3.98235 4.01313 4.02416 4.04309 4.05640 4.07487 4.08852 4.15436 4.16117 4.17750 4.25905 4.33873 4.39054 4.74569 4.83613 4.84658 4.85127 4.87184 5.14452 5.16250 5.29431 5.84484 9.86411 23.57297 23.63289 23.77254 23.87289 23.91700 23.92797 23.96525 23.97205 23.98357 23.99019 23.99571 24.06066 24.08297 24.08512 24.10149 24.17778 24.19664 26.16200 26.27397 26.81399 35.59462 35.65677 50.06095 215.87196 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.109160 -0.373025 -0.424171 -0.022230 0.358335 0.581988 -0.647815 -0.413935 -0.472349 -0.268409 0.215342 -0.765068 -0.231882 -0.339052 -0.174276 -0.245532 1.645326 -0.517485 -0.407795 -0.285528 -0.196470 0.157322 0.152116 0.158650 0.171591 0.133090 0.329643 0.118986 0.141541 0.274229 0.199311 0.185117 0.122212 0.124764 0.120595 0.148687 0.141714 0.130428 0.128807 0.154389 -0.00000 1.2902 2.8141 -0.9111 3.2270 -120.4153 -140.9663 -129.8983 -1.5699 5.9894 0.4399 10.0113 -10.5397 0.5284 -1.5699 5.9894 0.4399 30.6006 59.1912 4.4590 -10.5474 -15.7467 -21.5448 -6.1667 -10.7548 6.6640 17.7115 -4347.1460 -2597.3912 -1120.6665 -89.9302 89.2650 -25.3468 29.3424 12.5270 26.8404 -1091.5324 -882.7416 -592.7763 34.9319 27.2909 -3.2305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-05-23T00:00:00.000 0 Wavefunction cumyluron CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1304.5132219 RMSD=5.932e-09 Dipole=0.2886021,1.197704,-0.3067644 Quadrupole=6.6874701,-7.7218291,1.0343589,1.8222715,4.7416371,1.124296 PG=C01 [X(C17H19Cl1N2O1)] 0 -2.014966862 1.1012315382 1.5633116325 0 0.9646655255 -3.0608703074 -0.2774599196 0 2.278814125 -1.2227643829 -0.4497661313 0 0.4623943586 -1.2617918588 1.0446010769 0 2.8222827274 0.1032950682 -0.1040149071 0 1.7462428832 1.1919051357 -0.2885403428 0 3.950395849 0.3816579346 -1.1194434673 0 3.4259865648 0.0740060652 1.3152236515 0 1.6889140018 2.325923048 0.5280192514 0 0.8236878272 1.0842748939 -1.3380179591 0 1.2136755962 -1.9153420366 0.0859537962 0 -0.8789346059 -1.7733938902 1.3332288267 0 0.7395876013 3.3234180223 0.3012344515 0 -0.1266953976 2.0747173871 -1.5617484719 0 -0.1714621384 3.2019762082 -0.7428504065 0 -1.8867148181 -1.3311090402 0.2918850142 0 -2.4454412381 -0.0490859941 0.2909544665 0 -2.2303502431 -2.1832456702 -0.7638750674 0 -3.3251364229 0.3756067386 -0.6991849113 0 -3.10545562 -1.7765227141 -1.7675305012 0 -3.6566263695 -0.4969626558 -1.7327866458 0 3.5617658706 0.3671258124 -2.1401172307 0 4.7435292344 -0.367417696 -1.0282137849 0 4.1349897024 -0.7538520494 1.3778917457 0 2.6612653511 -0.0792856882 2.0778323626 0 3.9648317261 0.9963565577 1.5413333026 0 2.8317125669 -1.8040253245 -1.0609466211 0 2.3780003922 2.4420327985 1.354588474 0 0.8373471752 0.2016572291 -1.9659096139 0 0.5390274482 -0.2543334052 1.0798268514 0 -1.1665989544 -1.4250924037 2.3254036726 0 -0.8192099911 -2.8596336094 1.3544830829 0 0.7081662578 4.189342641 0.9529858695 0 -0.8428947717 1.9559782345 -2.3666090589 0 -0.9192464773 3.9691119803 -0.9077925168 0 -1.7758564307 -3.1664646412 -0.7966787755 0 -3.7371816502 1.375799925 -0.6588596262 0 -3.3540338428 -2.4556019746 -2.574801605 0 -4.34160182 -0.1719718362 -2.5075952934 0 4.3837585434 1.3655196354 -0.9332466915 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cumyluron CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 605 A 584 A 584 925 605 80 80 1873.1340067789 40 40 40 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 -0.0520919786 0.000000 5.439645 0.000000 5.281098 2.266122 0.000000 3.462695 2.288407 2.352453 0.000000 5.212949 3.673250 1.474224 2.958353 0.000000 4.193361 4.324013 2.477954 3.073461 1.541747 0.000000 6.580313 4.634061 2.411809 4.421557 1.543120 2.491022 0.000000 5.542627 4.292108 2.472409 3.261974 1.542580 2.577459 2.509434 0.000000 4.036141 5.494622 3.727899 3.826605 2.573726 1.398590 3.407140 2.950973 0.000000 4.059059 4.280991 2.868591 3.363248 2.545480 1.401462 3.212125 3.851272 2.402582 0.000000 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3.396250 1.083802 2.153328 7.482314 8.504292 8.637431 7.967290 9.078787 6.401544 8.501950 4.999945 5.775623 5.464324 4.693384 8.549973 5.080473 7.069940 2.481469 4.300846 0.000000 4.858658 6.440164 7.012042 6.073235 7.561363 6.621648 8.425598 8.660824 7.198719 5.443003 6.373927 5.413552 6.776855 4.869053 5.646939 3.899636 3.382663 3.397523 2.145552 2.156464 1.084038 7.930251 9.206866 9.342815 8.371074 9.314271 7.497522 8.179397 5.220588 6.057799 5.916826 5.877620 7.516438 4.097438 5.605396 4.298520 2.485708 2.488930 0.000000 6.873597 5.631446 3.371017 5.117787 2.172336 2.720713 1.091080 2.764227 3.212454 3.594029 4.674639 6.533424 4.317093 4.608923 4.915166 6.934810 7.080801 7.507920 7.775717 8.164361 8.291917 1.768898 1.772435 3.145629 3.757798 2.536795 3.531454 3.227404 3.872725 4.632315 7.015183 7.082126 5.004181 5.451704 5.907724 7.648424 8.125581 8.784595 8.998576 0.000000 C17H19ClN2O 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 0 283.6476999999998 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0.4022576 0.2655557 0.2072827 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= 584 RedAO= T EigKep= 1.12D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 8.61D-07 NBFU= 582 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= 605 605 605 605 605 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.51322194146 -1304.51322194153 -0.000000000070 -1304.51322194 2 1.299707170569e+03 -6.803120667596e+03 2.325818360285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774125121 LenY= 3773758491 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 5.0794 244.09 0.0028 0.000 74 83 0.11395 75 81 0.10044 77 81 -0.12508 77 82 -0.11262 77 83 0.16526 78 81 0.26380 79 81 -0.22873 79 82 0.12356 79 84 0.12741 80 81 -0.24937 80 82 0.31298 80 83 -0.22270 80 84 0.11549 -1304.32655599 2 Singlet-A 5.1629 240.15 0.0009 0.000 75 81 0.11465 75 82 0.14717 75 83 0.10792 76 82 0.23199 76 84 -0.11505 78 82 -0.18407 78 83 -0.11283 79 81 -0.26572 79 82 0.19589 79 84 -0.16087 80 81 0.31742 80 84 0.25554 3 Singlet-A 5.2687 235.32 0.0021 0.000 78 81 0.18986 78 82 0.16292 79 81 0.24015 80 81 0.26662 80 82 0.47815 80 83 0.20849 4 Singlet-A 5.3281 232.70 0.0205 0.000 78 81 0.34326 78 82 -0.12889 78 83 -0.12702 78 84 -0.11025 79 81 0.38490 79 82 0.14489 79 83 -0.14394 80 81 0.11056 80 82 -0.23699 80 83 -0.18550 80 84 0.12449 5 Singlet-A 5.3764 230.61 0.0047 0.000 78 81 -0.17112 78 82 0.10540 79 81 0.13230 79 82 0.57465 80 81 -0.20645 80 83 0.17572 80 84 -0.10580 6 Singlet-A 5.4272 228.45 0.0024 0.000 76 81 0.10490 76 82 -0.16829 78 82 0.20041 79 81 -0.22983 79 82 0.21572 79 84 0.29280 80 81 0.37532 80 82 -0.12775 80 84 -0.10633 7 Singlet-A 5.4825 226.15 0.0074 0.000 76 82 -0.14943 77 82 -0.12763 78 82 -0.34048 78 83 0.10965 79 82 0.10298 79 83 0.51236 80 82 0.11874 80 83 -0.10541 8 Singlet-A 5.5115 224.95 0.0063 0.000 78 82 0.14854 78 83 0.12161 78 84 0.11821 79 81 0.14334 79 83 0.20531 79 84 0.24930 80 83 0.18441 80 84 0.50541 9 Singlet-A 5.5558 223.16 0.0181 0.000 77 81 0.10830 77 82 -0.14274 78 81 0.31172 78 82 -0.18496 78 83 0.15735 78 84 0.18288 79 81 -0.16404 79 83 -0.11152 79 84 -0.13647 80 82 -0.11424 80 83 0.38641 10 Singlet-A 5.5767 222.33 0.0152 0.000 75 82 0.11468 77 81 0.21435 78 81 0.16697 78 82 0.36445 78 83 0.15913 79 83 0.26410 79 84 -0.30999 80 82 -0.11312 80 83 -0.14025 PT34967.700S 2023-05-23T08:20:05.000 -101.55549 -19.07462 -14.32963 -14.32944 -10.29101 -10.24299 -10.24099 -10.20984 -10.19586 -10.19429 -10.19034 -10.18808 -10.18487 -10.18379 -10.18351 -10.18292 -10.18259 -10.18187 -10.18066 -10.17973 -10.17163 -9.47050 -7.23486 -7.22536 -7.22508 -1.04463 -0.93725 -0.91833 -0.89291 -0.86728 -0.84179 -0.80306 -0.77780 -0.75779 -0.74744 -0.74230 -0.70963 -0.69398 -0.64090 -0.62012 -0.61589 -0.61047 -0.59185 -0.58066 -0.55196 -0.52861 -0.51993 -0.49611 -0.48367 -0.47334 -0.47016 -0.46141 -0.45553 -0.45348 -0.44492 -0.43564 -0.43311 -0.42612 -0.42072 -0.41664 -0.40114 -0.39743 -0.39564 -0.38837 -0.38705 -0.37492 -0.37164 -0.36380 -0.35941 -0.35049 -0.34580 -0.33780 -0.32159 -0.27587 -0.26942 -0.26650 -0.26252 -0.25537 -0.25011 -0.24791 -0.02965 -0.02924 -0.02442 -0.02118 -0.00680 -0.00197 0.00624 0.01526 0.01771 0.02354 0.02857 0.02916 0.03160 0.04027 0.04343 0.04670 0.05038 0.05219 0.05424 0.05857 0.06339 0.06421 0.07523 0.07682 0.08131 0.08271 0.09029 0.09141 0.09527 0.10213 0.10383 0.10737 0.11136 0.11409 0.11871 0.12062 0.12499 0.12636 0.13044 0.13278 0.13519 0.13772 0.13969 0.14799 0.15256 0.15543 0.15718 0.16254 0.16393 0.16452 0.16709 0.16975 0.17268 0.17466 0.17930 0.18228 0.18421 0.18548 0.18858 0.19082 0.19254 0.19365 0.19583 0.19742 0.20608 0.20829 0.21308 0.21382 0.21589 0.21731 0.22048 0.22144 0.22572 0.22757 0.22955 0.23370 0.23645 0.24004 0.24397 0.24539 0.24686 0.25219 0.25432 0.25469 0.25764 0.26009 0.26535 0.26726 0.26840 0.27317 0.27632 0.27834 0.28372 0.28550 0.29136 0.29346 0.29796 0.30166 0.30467 0.30869 0.31204 0.31921 0.32232 0.32390 0.32641 0.33020 0.33504 0.34149 0.34221 0.34500 0.34713 0.35188 0.35698 0.35723 0.36348 0.37182 0.37930 0.38838 0.39556 0.40135 0.40497 0.42454 0.42531 0.44962 0.45482 0.45952 0.46768 0.47280 0.49186 0.49596 0.49955 0.50257 0.50727 0.52207 0.52807 0.53226 0.53593 0.54156 0.55002 0.55553 0.55618 0.56072 0.56683 0.57713 0.57833 0.58345 0.58930 0.59660 0.59981 0.61055 0.61764 0.62139 0.62390 0.62737 0.63439 0.64642 0.64971 0.65504 0.65846 0.66553 0.67070 0.67783 0.67879 0.68543 0.68983 0.69227 0.69535 0.70035 0.70383 0.71087 0.71342 0.71505 0.72426 0.72502 0.73602 0.73858 0.73969 0.74052 0.74578 0.75066 0.75687 0.76103 0.76958 0.77245 0.77990 0.78672 0.79039 0.79487 0.80427 0.81332 0.82407 0.83187 0.83379 0.83863 0.84166 0.85269 0.85977 0.86736 0.87178 0.88035 0.88777 0.89746 0.89958 0.91108 0.91429 0.92144 0.92255 0.93307 0.94617 0.95011 0.95402 0.97265 0.97530 0.99888 1.00048 1.00971 1.01574 1.02302 1.02965 1.03380 1.04621 1.04898 1.05766 1.06752 1.07735 1.08742 1.09751 1.10367 1.11076 1.11666 1.12794 1.13453 1.14833 1.15087 1.15687 1.16879 1.18925 1.19525 1.21874 1.23547 1.26166 1.26641 1.27219 1.28063 1.29447 1.30638 1.30720 1.32467 1.33479 1.33873 1.36860 1.39679 1.40304 1.42497 1.44639 1.45437 1.46171 1.47537 1.48511 1.49210 1.49833 1.51029 1.51317 1.52347 1.52606 1.53461 1.53978 1.54796 1.55651 1.56181 1.57315 1.57874 1.59037 1.59388 1.60217 1.61058 1.61511 1.62663 1.62900 1.63860 1.64390 1.65397 1.66165 1.66705 1.67223 1.68366 1.68647 1.70355 1.70586 1.71860 1.72394 1.73344 1.74706 1.75037 1.75540 1.76037 1.76358 1.78538 1.78998 1.79858 1.80798 1.81714 1.82302 1.83443 1.84016 1.85254 1.86036 1.87047 1.89161 1.89467 1.90283 1.91640 1.92268 1.92336 1.93292 1.93810 1.94405 1.95032 1.95285 1.95671 1.96797 1.96880 1.97666 1.98857 1.99346 1.99848 2.01639 2.02704 2.03782 2.04453 2.06957 2.07644 2.09039 2.11277 2.11708 2.12560 2.14114 2.16296 2.17150 2.19135 2.21913 2.22631 2.24071 2.27776 2.28330 2.30603 2.32602 2.32757 2.33941 2.35745 2.36846 2.37307 2.39105 2.39485 2.41674 2.42222 2.43528 2.44569 2.44931 2.45922 2.46515 2.46890 2.48972 2.50259 2.51972 2.52816 2.54122 2.54341 2.55438 2.56175 2.57502 2.57979 2.60278 2.61650 2.62436 2.64250 2.64957 2.65759 2.66548 2.68689 2.69504 2.70372 2.71372 2.71586 2.72903 2.73808 2.73994 2.75389 2.75711 2.76467 2.76693 2.77938 2.78943 2.80573 2.81074 2.81349 2.82586 2.83415 2.85218 2.85581 2.86533 2.86897 2.87708 2.89036 2.89492 2.90275 2.91001 2.91694 2.92697 2.93477 2.95133 2.95371 2.97122 2.97900 2.98487 3.00772 3.01824 3.04254 3.05574 3.07879 3.08876 3.11844 3.14526 3.17167 3.17907 3.21263 3.22590 3.23406 3.26493 3.29116 3.33183 3.36070 3.38667 3.39631 3.39702 3.41068 3.42504 3.46728 3.52978 3.53819 3.54704 3.56886 3.58509 3.61633 3.63487 3.67161 3.69001 3.75642 3.78585 3.80138 3.82572 3.83391 3.84826 3.88924 3.92403 3.98235 4.01313 4.02416 4.04309 4.05640 4.07487 4.08852 4.15436 4.16117 4.17750 4.25905 4.33873 4.39054 4.74569 4.83613 4.84658 4.85127 4.87184 5.14452 5.16250 5.29431 5.84484 9.86411 23.57297 23.63289 23.77254 23.87289 23.91700 23.92797 23.96525 23.97205 23.98357 23.99019 23.99571 24.06066 24.08297 24.08512 24.10149 24.17778 24.19664 26.16200 26.27397 26.81399 35.59462 35.65677 50.06095 215.87196 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.109160 -0.373025 -0.424171 -0.022230 0.358335 0.581988 -0.647815 -0.413935 -0.472349 -0.268409 0.215342 -0.765068 -0.231882 -0.339052 -0.174276 -0.245532 1.645326 -0.517485 -0.407795 -0.285528 -0.196470 0.157322 0.152116 0.158650 0.171591 0.133090 0.329643 0.118986 0.141541 0.274229 0.199311 0.185117 0.122212 0.124764 0.120595 0.148687 0.141714 0.130428 0.128807 0.154389 -0.00000 1.2902 2.8141 -0.9111 3.2270 -120.4153 -140.9663 -129.8983 -1.5699 5.9894 0.4399 10.0113 -10.5397 0.5284 -1.5699 5.9894 0.4399 30.6006 59.1912 4.4590 -10.5474 -15.7467 -21.5448 -6.1667 -10.7548 6.6640 17.7115 -4347.1460 -2597.3912 -1120.6665 -89.9302 89.2650 -25.3468 29.3424 12.5270 26.8404 -1091.5324 -882.7416 -592.7763 34.9319 27.2909 -3.2305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-05-23T00:00:00.000 0 Electronic spectrum cumyluron CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1304.5132219 RMSD=5.943e-09 PG=C01 [X(C17H19Cl1N2O1)] 0 -2.014966862 1.1012315382 1.5633116325 0 0.9646655255 -3.0608703074 -0.2774599196 0 2.278814125 -1.2227643829 -0.4497661313 0 0.4623943586 -1.2617918588 1.0446010769 0 2.8222827274 0.1032950682 -0.1040149071 0 1.7462428832 1.1919051357 -0.2885403428 0 3.950395849 0.3816579346 -1.1194434673 0 3.4259865648 0.0740060652 1.3152236515 0 1.6889140018 2.325923048 0.5280192514 0 0.8236878272 1.0842748939 -1.3380179591 0 1.2136755962 -1.9153420366 0.0859537962 0 -0.8789346059 -1.7733938902 1.3332288267 0 0.7395876013 3.3234180223 0.3012344515 0 -0.1266953976 2.0747173871 -1.5617484719 0 -0.1714621384 3.2019762082 -0.7428504065 0 -1.8867148181 -1.3311090402 0.2918850142 0 -2.4454412381 -0.0490859941 0.2909544665 0 -2.2303502431 -2.1832456702 -0.7638750674 0 -3.3251364229 0.3756067386 -0.6991849113 0 -3.10545562 -1.7765227141 -1.7675305012 0 -3.6566263695 -0.4969626558 -1.7327866458 0 3.5617658706 0.3671258124 -2.1401172307 0 4.7435292344 -0.367417696 -1.0282137849 0 4.1349897024 -0.7538520494 1.3778917457 0 2.6612653511 -0.0792856882 2.0778323626 0 3.9648317261 0.9963565577 1.5413333026 0 2.8317125669 -1.8040253245 -1.0609466211 0 2.3780003922 2.4420327985 1.354588474 0 0.8373471752 0.2016572291 -1.9659096139 0 0.5390274482 -0.2543334052 1.0798268514 0 -1.1665989544 -1.4250924037 2.3254036726 0 -0.8192099911 -2.8596336094 1.3544830829 0 0.7081662578 4.189342641 0.9529858695 0 -0.8428947717 1.9559782345 -2.3666090589 0 -0.9192464773 3.9691119803 -0.9077925168 0 -1.7758564307 -3.1664646412 -0.7966787755 0 -3.7371816502 1.375799925 -0.6588596262 0 -3.3540338428 -2.4556019746 -2.574801605 0 -4.34160182 -0.1719718362 -2.5075952934 0 4.3837585434 1.3655196354 -0.9332466915 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H19ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.015,1.1012,1.5633;.9647,-3.0609,-.2775;2.2788,-1.2228,-.4498;.4624,-1.2618,1.0446;2.8223,.1033,-.104;1.7462,1.1919,-.2885;3.9504,.3817,-1.1194;3.426,.074,1.3152;1.6889,2.3259,.528;.8237,1.0843,-1.338;1.2137,-1.9153,.086;-.8789,-1.7734,1.3332;.7396,3.3234,.3012;-.1267,2.0747,-1.5617;-.1715,3.202,-.7429;-1.8867,-1.3311,.2919;-2.4454,-.0491,.291;-2.2304,-2.1832,-.7639;-3.3251,.3756,-.6992;-3.1055,-1.7765,-1.7675;-3.6566,-.497,-1.7328;3.5618,.3671,-2.1401;4.7435,-.3674,-1.0282;4.135,-.7539,1.3779;2.6613,-.0793,2.0778;3.9648,.9964,1.5413;2.8317,-1.804,-1.0609;2.378,2.442,1.3546;.8373,.2017,-1.9659;.539,-.2543,1.0798;-1.1666,-1.4251,2.3254;-.8192,-2.8596,1.3545;.7082,4.1893,.953;-.8429,1.956,-2.3666;-.9192,3.9691,-.9078;-1.7759,-3.1665,-.7967;-3.7372,1.3758,-.6589;-3.354,-2.4556,-2.5748;-4.3416,-.172,-2.5076;4.3838,1.3655,-.9332; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/g #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cumyluron CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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0.4022576 0.2655557 0.2072827 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= 998 RedAO= T EigKep= 1.18D-06 NBF= 998 NBsUse= 994 1.00D-06 EigRej= 8.65D-07 NBFU= 994 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= 1121 1121 1121 1121 1121 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1304.51871533692 -1304.57505809153 -0.056342754608 -1304.57488651563 0.000171575901 -1304.57532106422 -0.000434548594 -1304.57534773783 -0.000026673606 -1304.57535369901 -0.000005961186 -1304.57535410939 -0.000000410377 -1304.57535415004 -0.000000040650 -1304.57535415761 -0.000000007575 -1304.57535415798 -0.000000000362 -1304.57535415794 0.000000000040 -1304.57535415785 0.000000000085 -1304.57535416 12 1.299458665690e+03 -6.803198479555e+03 2.326082544907e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772318505 LenY= 3771054005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.10915 1.11583 1.11759 1.12346 1.13203 1.13602 1.13958 1.14882 1.15060 1.15470 1.16160 1.17486 1.17733 1.17979 1.18241 1.18364 1.18661 1.19205 1.19749 1.20019 1.20932 1.21158 1.21242 1.22017 1.22073 1.22558 1.23027 1.23546 1.24134 1.24530 1.24903 1.25574 1.25894 1.26043 1.26422 1.26535 1.27208 1.27483 1.28414 1.28795 1.29479 1.29599 1.30162 1.30546 1.30848 1.31377 1.31572 1.32480 1.32920 1.33130 1.33999 1.34195 1.34654 1.35034 1.35334 1.36040 1.36349 1.36998 1.37303 1.37612 1.38060 1.38545 1.39376 1.39815 1.39927 1.40538 1.41142 1.41148 1.41497 1.42462 1.42579 1.42966 1.43337 1.43749 1.44152 1.44280 1.44812 1.45849 1.46151 1.47087 1.47476 1.47697 1.48514 1.49710 1.49840 1.50358 1.50995 1.51672 1.51926 1.53009 1.53493 1.53715 1.54421 1.55186 1.55499 1.55782 1.56216 1.57110 1.58275 1.58988 1.59982 1.60249 1.60606 1.61051 1.61832 1.62745 1.63004 1.64367 1.64856 1.65310 1.66007 1.66837 1.68746 1.69314 1.70199 1.70524 1.71452 1.72257 1.73055 1.73888 1.75146 1.75649 1.76307 1.76825 1.77496 1.78558 1.80507 1.80768 1.80928 1.82864 1.84018 1.85066 1.85603 1.86125 1.87318 1.88967 1.90019 1.90513 1.91341 1.92771 1.93184 1.93364 1.94503 1.95396 1.96563 1.97021 1.97423 2.00023 2.00229 2.01281 2.01888 2.02572 2.03408 2.04455 2.05141 2.05430 2.05880 2.06486 2.07687 2.08009 2.08433 2.09757 2.10337 2.10919 2.12467 2.13300 2.14315 2.14747 2.15897 2.17183 2.18135 2.18328 2.19146 2.20002 2.20897 2.21364 2.23674 2.25119 2.25271 2.26115 2.29109 2.29290 2.31168 2.32330 2.34863 2.36476 2.36945 2.38313 2.38608 2.39922 2.40843 2.41203 2.41420 2.42391 2.43142 2.45031 2.45869 2.47321 2.48063 2.49172 2.49826 2.51005 2.51952 2.52273 2.52827 2.56475 2.57289 2.59908 2.60477 2.62089 2.63736 2.64631 2.65690 2.66583 2.68320 2.69328 2.70615 2.72349 2.74034 2.75438 2.76315 2.76802 2.78195 2.79514 2.80093 2.80486 2.81367 2.81703 2.82866 2.83283 2.83630 2.84136 2.84183 2.85175 2.85741 2.86368 2.87140 2.87525 2.88471 2.89656 2.89824 2.90409 2.91217 2.91691 2.92275 2.92993 2.93567 2.95221 2.95471 2.95873 2.97015 2.97441 2.97937 2.98505 2.99571 3.00518 3.01031 3.01792 3.02661 3.03959 3.04396 3.05387 3.06382 3.08334 3.08980 3.09344 3.09616 3.11159 3.12592 3.13221 3.13709 3.14161 3.14775 3.17337 3.17470 3.18839 3.19618 3.20310 3.21866 3.22552 3.22825 3.23629 3.23847 3.24471 3.24921 3.25494 3.26217 3.26997 3.27465 3.28556 3.28858 3.29592 3.29782 3.30162 3.31332 3.31723 3.32755 3.32843 3.33717 3.34436 3.35921 3.36529 3.36910 3.38245 3.39153 3.39404 3.40540 3.40841 3.41108 3.42233 3.43108 3.44745 3.45460 3.46294 3.46543 3.47098 3.47451 3.49691 3.50622 3.51033 3.52800 3.53142 3.53360 3.54317 3.55883 3.56649 3.57744 3.58505 3.60634 3.60878 3.61799 3.62165 3.63339 3.64423 3.65616 3.66263 3.68382 3.68862 3.69371 3.69765 3.70594 3.71657 3.72761 3.74877 3.75497 3.76016 3.76790 3.78250 3.78423 3.78706 3.79632 3.80799 3.81186 3.81619 3.83087 3.85023 3.85475 3.86567 3.87604 3.88030 3.88596 3.90991 3.92639 3.93543 3.94950 3.96999 3.99275 4.01686 4.02281 4.05504 4.07807 4.08249 4.10015 4.11698 4.13083 4.14413 4.15807 4.17304 4.17937 4.18552 4.19769 4.20584 4.20939 4.22227 4.23141 4.23968 4.24744 4.26017 4.26882 4.27648 4.29214 4.29604 4.30855 4.32362 4.32699 4.32778 4.33688 4.34082 4.34297 4.35572 4.35714 4.36305 4.36511 4.37724 4.38067 4.38524 4.39863 4.40878 4.41377 4.42113 4.42618 4.43765 4.44649 4.45889 4.46943 4.47557 4.47858 4.49638 4.50150 4.50705 4.52876 4.53868 4.54338 4.54667 4.56660 4.57651 4.58468 4.59089 4.60080 4.60595 4.60959 4.61540 4.62926 4.65541 4.66759 4.66862 4.67979 4.68224 4.69481 4.71483 4.71739 4.73724 4.75682 4.76107 4.76690 4.77802 4.79157 4.81152 4.81759 4.84163 4.87010 4.89253 4.91003 4.92255 4.93668 4.95387 4.95662 4.99015 5.02268 5.04505 5.05460 5.06204 5.09480 5.17621 5.19702 5.20278 5.22433 5.25689 5.26624 5.28251 5.31555 5.32653 5.35593 5.37056 5.39687 5.42979 5.44487 5.47026 5.49352 5.50275 5.51505 5.63752 5.67382 5.71716 5.72989 5.79509 5.80599 5.82058 5.82873 5.83793 5.85514 5.88607 5.90033 5.90534 5.91462 5.92758 5.95350 5.96495 5.97392 5.98353 6.00158 6.01814 6.19666 6.22653 6.24911 6.31734 6.36496 6.48855 6.60314 6.64573 6.89425 7.00953 7.09648 7.10825 7.11893 7.14296 7.15800 7.16215 7.16781 7.19560 7.21240 7.23077 7.23804 7.24460 7.26398 7.29123 7.29483 7.31346 7.31611 7.33052 7.34097 7.34714 7.35742 7.37531 7.40741 7.42090 7.42639 7.44122 7.44529 7.44976 7.45326 7.46169 7.47309 7.47734 7.49437 7.50947 7.56668 7.58423 7.59914 7.60679 7.61803 7.64188 7.65199 7.65398 7.66659 7.69747 7.72421 7.73917 7.78044 7.79186 7.80429 7.86312 7.86670 7.87446 7.91302 7.93340 7.95351 7.95736 7.97424 7.97523 7.98202 7.99524 8.00424 8.04275 8.05719 8.07605 8.17214 8.21136 8.23125 8.24833 8.27675 8.29674 8.31080 8.31316 8.31855 8.32550 8.39515 8.43746 8.45058 8.48411 8.51235 8.57348 8.67045 8.70207 8.90193 9.37249 9.38797 10.12563 10.40346 10.47459 10.61558 10.69815 10.81174 10.88772 11.09205 11.31139 11.42286 11.47142 14.46514 14.50240 14.72254 14.90025 15.15297 23.97339 24.02388 24.32809 24.41535 24.48176 24.48371 24.92910 24.96244 24.97523 24.97713 25.23988 25.35706 25.37026 25.39881 25.41261 25.78271 25.80025 26.50364 27.15908 28.46304 36.09415 36.16935 50.51425 216.15799 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 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.851601 -0.826057 -0.872256 -0.562928 0.014709 1.120867 -0.425408 -0.298864 -0.636285 -0.186607 1.182167 -0.109369 -0.241648 -0.336724 -0.366441 0.648788 1.708195 -0.441894 -0.977663 -0.332929 -0.258511 0.162099 0.158800 0.143571 0.179526 0.162707 0.234063 0.136180 0.146843 0.273475 0.176144 0.167906 0.134205 0.129120 0.127779 0.149900 0.141519 0.135899 0.134287 0.156434 -0.00000 1.3004 2.7557 -0.8730 3.1697 -120.3026 -140.7581 -129.6901 -1.5623 5.6442 0.3517 9.9476 -10.5078 0.5602 -1.5623 5.6442 0.3517 29.7713 57.4281 5.0336 -10.0117 -15.7950 -20.4326 -5.7685 -10.8068 6.7096 17.0427 -4341.7963 -2594.0799 -1120.0589 -88.5927 82.3778 -26.4906 28.5145 10.4372 26.2490 -1092.1363 -883.3475 -592.3008 33.9489 25.6732 -3.8712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-05-23T00:00:00.000 0 Single Point cumyluron CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1304.5753542 RMSD=4.346e-09 Dipole=0.296341,1.1756567,-0.2918881 Quadrupole=6.6712176,-7.6922034,1.0209859,1.8273364,4.5017447,1.007481 PG=C01 [X(C17H19Cl1N2O1)] 0 -2.014966862 1.1012315382 1.5633116325 0 0.9646655255 -3.0608703074 -0.2774599196 0 2.278814125 -1.2227643829 -0.4497661313 0 0.4623943586 -1.2617918588 1.0446010769 0 2.8222827274 0.1032950682 -0.1040149071 0 1.7462428832 1.1919051357 -0.2885403428 0 3.950395849 0.3816579346 -1.1194434673 0 3.4259865648 0.0740060652 1.3152236515 0 1.6889140018 2.325923048 0.5280192514 0 0.8236878272 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