Gaussian 16 GINC-FLAMENCA ALCAMI Optimization cinidon-ethyl CONF29 gas EM64L-G16RevC.01 16-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 102 102 690 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H17Cl2NO4)] C1[X(C19H17Cl2NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 377.11359999999974 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8346,3.2481,.6531;-1.7871,-1.8694,1.2882;3.4703,2.0013,-1.3459;1.9758,-1.3424,1.3703;-4.9867,-.7607,-.5889;-4.4539,-2.64,.5006;2.3572,.5164,.0397;6.7954,-.9584,-.4442;6.1114,-2.309,-.2309;5.8765,.0415,-1.1504;4.8713,-2.1874,.657;4.5219,-.0223,-.5462;4.0861,-.9953,.2517;3.4396,.985,-.7108;2.6891,-.6943,.6597;1.1178,1.1715,.1752;-.0568,.4619,-.0127;1.0682,2.5201,.5037;-1.3008,1.0696,.1446;-.1559,3.1503,.6282;-1.3252,2.4313,.4529;-2.5497,.3368,-.0583;-2.8504,-.8956,.3595;-4.1722,-1.5444,.109;-6.3031,-1.2592,-.8493;-7.0662,-.181,-1.5795;5.8079,-.1835,-2.2195;6.2739,1.0566,-1.0876;5.1543,-2.0922,1.7102;4.2536,-3.0863,.5988;7.0948,-.5483,.5247;7.7118,-1.0892,-1.0216;5.8198,-2.7229,-1.2005;6.8123,-3.0196,.2097;-.013,-.5767,-.3018;1.976,3.0838,.6613;-.2022,4.2009,.8769;-3.3322,.8664,-.5866;-6.2392,-2.1722,-1.4448;-6.7912,-1.518,.0929;-8.0768,-.5299,-1.7892;-7.1442,.727,-.9827;-6.5966,.0707,-2.5297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484903/Gau-2688734.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484903/" chk=opt-b3lyp-pople.chk #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 cinidon-ethyl CONF29 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7279 1.7151 1.1988 1.1975 1.3284 1.4315 1.1971 1.398 1.4001 1.4084 1.5289 1.5306 1.0938 1.091 1.5301 1.0938 1.091 1.4846 1.0946 1.092 1.4839 1.0947 1.0921 1.3317 1.4876 1.4861 1.3852 1.3889 1.3934 1.079 1.3824 1.0802 1.3964 1.4622 1.3838 1.0807 1.3356 1.0825 1.4936 1.5093 1.0919 1.0921 1.0895 1.0893 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 116.995 110.1197 125.2459 124.627 111.8897 109.2727 110.0966 109.1525 109.7805 106.4954 111.9214 109.2619 110.139 109.1697 109.7601 106.4301 109.3885 110.7349 111.2393 109.3547 110.3995 105.6641 109.5242 110.8364 111.2252 109.2457 110.3277 105.6118 125.0165 126.1397 108.839 125.2756 125.8098 108.9138 126.0443 127.8747 106.0797 126.1253 127.8281 106.0466 119.6635 120.3868 119.9486 121.2235 119.6745 119.0946 119.7077 120.748 119.5442 117.7612 121.8953 120.2929 119.9958 120.125 119.873 120.1207 118.5451 121.3244 127.684 116.104 116.1895 123.6259 113.1286 123.2041 124.5759 111.9885 123.435 107.7066 109.6684 109.6681 111.2869 111.1386 107.3704 109.4749 111.5067 111.6607 107.8136 107.8166 108.4236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 43 1.9001 -177.8274 176.8698 -61.8771 55.797 -179.2558 0.3543 -0.2099 179.4003 179.8586 -0.2464 0.8054 -179.2995 131.4554 -48.9417 -49.6332 129.9696 -61.5608 59.4754 176.0447 59.4404 -179.5234 -62.9541 176.0706 -62.8932 53.676 44.2794 -76.3113 166.5035 -76.7913 162.618 45.4327 166.8284 46.2377 -70.9476 43.3446 -77.2631 165.5613 -77.745 161.6474 44.4717 165.955 45.3473 -71.8283 -14.5495 164.573 106.879 -73.9985 -137.2752 41.8473 -13.5914 166.0375 107.9787 -72.3924 -136.3429 43.286 -0.878 179.4401 179.8707 0.1888 0.023 -179.5777 179.2637 -0.337 0.2394 -179.6532 179.9192 0.0265 178.4491 -2.5499 -1.1555 177.8455 179.7612 -0.1233 -0.6371 179.4784 2.1848 179.605 -176.8218 0.5984 1.3239 -179.5855 -178.7902 0.3004 179.6733 -1.4886 2.2099 -178.952 43.289 -138.514 -139.3549 38.8422 178.6131 -0.2428 -0.4797 -179.3356 1.7105 179.207 -176.4852 1.0113 178.7497 -0.9814 1.0164 -178.7147 -179.7788 -60.5621 60.9042 59.9843 179.201 -59.3327 -59.6305 59.5862 -178.9475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 716 A 690 A 1106 716 2537.0350166035 43 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= 690 RedAO= T EigKep= 1.12D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.28D-07 NBFU= 686 Berny optimization. local minimum Step number 12 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00625 0.00642 0.00653 0.00738 0.00894 0.01228 0.01320 0.01375 0.01400 0.01453 0.01670 0.01901 0.02050 0.02064 0.02144 0.02229 0.02257 0.02281 0.02292 0.02316 0.02353 0.02381 0.02547 0.02627 0.02979 0.03122 0.03618 0.04205 0.04295 0.04449 0.04910 0.05304 0.05441 0.05523 0.05750 0.05828 0.05873 0.06007 0.06993 0.07574 0.08201 0.08220 0.09184 0.09196 0.09205 0.11316 0.11328 0.12218 0.13607 0.15080 0.15964 0.15982 0.16000 0.16010 0.16036 0.16086 0.18623 0.19658 0.20228 0.22019 0.22561 0.23306 0.23833 0.24213 0.24365 0.24671 0.24913 0.24978 0.24998 0.25000 0.25000 0.25030 0.25072 0.25213 0.26759 0.27940 0.28310 0.28644 0.28794 0.30189 0.31735 0.32185 0.32686 0.33198 0.33442 0.33729 0.34211 0.34278 0.34307 0.34374 0.34531 0.34555 0.34566 0.34576 0.34599 0.34702 0.34759 0.34882 0.34895 0.35045 0.35715 0.35876 0.35924 0.36028 0.36187 0.39093 0.41297 0.42759 0.43957 0.44685 0.44820 0.45962 0.47954 0.48046 0.48708 0.51345 0.55416 0.58554 0.62617 1.04890 1.05845 1.06883 -7.25884149e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.32684 3.29698 2.28178 2.27898 2.54824 2.74145 2.27827 2.67304 2.67787 2.68410 2.90943 2.91288 2.07159 2.06526 2.91286 2.07155 2.06520 2.81905 2.07373 2.06754 2.81864 2.07373 2.06750 2.52945 2.82308 2.82318 2.62962 2.63934 2.65135 2.03789 2.62436 2.04218 2.65967 2.76819 2.62602 2.04476 2.53837 2.04720 2.83654 2.86134 2.06477 2.06475 2.06577 2.06398 2.06406 2.02649 1.91102 2.18644 2.18572 1.95207 1.90310 1.92386 1.90150 1.91676 1.86426 1.95205 1.90316 1.92386 1.90156 1.91677 1.86416 1.91314 1.93283 1.94733 1.90314 1.92065 1.84548 1.91343 1.93330 1.94761 1.90269 1.92039 1.84509 2.18382 2.19663 1.90271 2.18467 2.19569 1.90282 2.19773 2.23064 1.85480 2.19752 2.23225 1.85342 2.08956 2.09613 2.09749 2.11698 2.08386 2.08233 2.08601 2.10023 2.09678 2.04807 2.13127 2.10212 2.09552 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0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00018 0.00018 0.00020 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00028 -0.00028 -0.00028 -0.00028 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00006 -0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00015 -0.00013 -0.00017 -0.00015 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00005 -0.00000 0.00002 -0.00004 -0.00006 -0.00006 -0.00008 0.00003 0.00003 0.00003 0.00005 0.00004 0.00005 -0.00001 -0.00001 -0.00001 3.32689 3.29701 2.28177 2.27898 2.54826 2.74150 2.27825 2.67301 2.67784 2.68411 2.90942 2.91287 2.07158 2.06526 2.91286 2.07155 2.06520 2.81905 2.07373 2.06754 2.81864 2.07372 2.06749 2.52946 2.82309 2.82318 2.62961 2.63933 2.65137 2.03789 2.62437 2.04218 2.65966 2.76816 2.62601 2.04475 2.53837 2.04720 2.83651 2.86134 2.06475 2.06475 2.06577 2.06397 2.06405 2.02648 1.91103 2.18644 2.18571 1.95206 1.90310 1.92387 1.90150 1.91677 1.86425 1.95205 1.90315 1.92386 1.90156 1.91677 1.86415 1.91314 1.93282 1.94733 1.90314 1.92065 1.84548 1.91344 1.93329 1.94761 1.90269 1.92039 1.84509 2.18382 2.19664 1.90270 2.18466 2.19570 1.90281 2.19773 2.23064 1.85481 2.19752 2.23224 1.85342 2.08955 2.09612 2.09751 2.11699 2.08383 2.08235 2.08600 2.10022 2.09679 2.04803 2.13130 2.10213 2.09550 2.09965 2.08799 2.10529 2.05572 2.12202 2.26665 2.01864 1.99755 2.16393 1.98365 2.13483 2.16022 1.94892 2.17405 1.87018 1.89447 1.89461 1.96054 1.96019 1.88204 1.91414 1.93483 1.93515 1.89213 1.89200 1.89452 0.01793 -3.12170 3.13193 -1.03014 1.01114 -3.13300 0.00372 0.00631 -3.14015 3.13857 -0.00392 -0.00075 3.13995 2.42438 -0.71440 -0.71984 2.42456 -1.06794 1.03632 3.07747 1.03621 3.14047 -1.10156 3.07746 -1.10147 0.93968 0.76393 -1.33662 2.89593 -1.34115 2.84149 0.79085 2.90576 0.80521 -1.24543 0.76167 -1.33883 2.89372 -1.34351 2.83918 0.78855 2.90348 0.80298 -1.24765 -0.24909 2.88441 1.86944 -1.28025 -2.39693 0.73657 -0.24682 2.89045 1.87219 -1.27372 -2.39504 0.74223 -0.01100 3.13429 3.13753 -0.00036 -0.00003 -3.13663 3.13456 -0.00204 0.00544 -3.13523 -3.13989 0.00263 3.13812 -0.00984 -0.00629 3.12895 3.12521 0.00350 -0.01356 -3.13527 0.02381 3.10261 -3.11142 -0.03263 0.01493 -3.13635 3.13668 -0.01459 3.13884 -0.02248 0.05894 -3.10238 0.66669 -2.50490 -2.53961 0.57199 3.12584 0.00344 -0.00613 -3.12854 0.04666 -3.14008 -3.06523 0.03121 -3.11763 0.02594 0.06483 -3.07478 -3.14146 -1.05266 1.05289 1.06270 -3.13168 -1.02613 -1.06247 1.02633 3.13189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001131 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.960922e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7605 1.7447 1.2075 1.206 1.3485 1.4507 1.2056 1.4145 1.4171 1.4204 1.5396 1.5414 1.0962 1.0929 1.5414 1.0962 1.0929 1.4918 1.0974 1.0941 1.4916 1.0974 1.0941 1.3385 1.4939 1.494 1.3915 1.3967 1.403 1.0784 1.3887 1.0807 1.4074 1.4649 1.3896 1.082 1.3432 1.0833 1.501 1.5142 1.0926 1.0926 1.0932 1.0922 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 116.1095 109.4933 125.2739 125.2327 111.8452 109.0398 110.2293 108.9479 109.8225 106.8141 111.8442 109.0429 110.2288 108.9513 109.8228 106.8086 109.6146 110.7432 111.5738 109.0417 110.0449 105.7382 109.6317 110.7702 111.5896 109.0163 110.03 105.716 125.1237 125.8579 109.0171 125.1722 125.8037 109.0236 125.9207 127.8062 106.2725 125.9084 127.8985 106.1931 119.7232 120.0991 120.1774 121.2941 119.3964 119.3084 119.5196 120.334 120.1365 117.3457 122.1129 120.4428 120.0647 120.3002 119.6328 120.6251 117.786 121.5797 129.8671 115.6612 114.4521 123.9855 113.6546 122.3152 123.7714 111.6659 124.5626 107.1543 108.5457 108.5549 112.3298 112.3104 107.8311 109.6714 110.8577 110.8757 108.4118 108.4039 108.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 1.0278 -178.8587 179.4361 -59.0328 57.923 -179.5084 0.2129 0.361 -179.9177 179.826 -0.2248 -0.0434 179.9058 138.9228 -40.9163 -41.2279 138.9329 -61.1881 59.3764 176.3268 59.3706 179.9351 -63.1145 176.3261 -63.1094 53.8411 43.7693 -76.5839 165.9229 -76.8429 162.8038 45.3107 166.4869 46.1336 -71.3595 43.6405 -76.7095 165.7977 -76.9773 162.6727 45.1799 166.357 46.007 -71.4858 -14.2704 165.2659 107.1129 -73.3507 -137.3323 42.204 -14.1418 165.61 107.2695 -72.9787 -137.2251 42.5267 -0.6313 179.5816 179.7661 -0.021 -0.0011 -179.7155 179.5978 -0.1166 0.3131 -179.6348 -179.9015 0.1507 179.8019 -0.5604 -0.359 179.2786 179.0613 0.2011 -0.7771 -179.6374 1.3639 177.7669 -178.2741 -1.8711 0.8543 -179.6995 179.7169 -0.837 179.8424 -1.2885 3.3762 -177.7547 38.2071 -143.5128 -145.499 32.7811 179.0982 0.1982 -0.3516 -179.2516 2.6722 -179.9161 -175.6248 1.7869 -178.625 1.4896 3.7179 -176.1675 -179.9944 -60.3147 60.3244 60.8857 -179.4346 -58.7955 -60.8745 58.8052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0472888231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 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4.153357 9.598945 13.987358 13.455721 13.015358 12.326711 11.681035 11.351909 10.656757 10.023787 8.472703 7.223779 8.792990 6.138930 7.938465 6.591529 4.810342 4.728144 3.642369 1.514157 0.000000 9.770691 8.671164 3.312353 5.403154 11.048920 11.123320 4.202147 2.185964 2.946138 1.097372 3.647206 2.120806 3.131606 3.040956 4.291881 5.460850 6.378597 6.058830 7.665972 7.372569 8.070582 8.748565 9.191789 10.496402 12.375227 12.962391 0.000000 9.581057 8.999797 2.972147 5.526984 11.507054 11.635622 4.131583 2.193919 3.497337 1.094095 3.956222 2.131034 3.295914 2.862978 4.372298 5.339589 6.511274 5.628565 7.737158 6.978547 7.905833 8.992777 9.541355 10.952406 12.902587 13.469713 1.747167 0.000000 9.785640 6.964611 5.401643 3.305554 10.502032 9.793359 4.201830 2.947539 2.186293 3.648894 1.097368 3.132536 2.120291 4.290659 3.037074 5.460253 6.048252 6.389457 7.381993 7.653819 8.077385 8.269443 8.216965 9.514370 11.808043 12.805532 4.430187 4.363938 0.000000 9.603399 6.234838 5.528931 2.975949 9.634971 8.850032 4.132540 3.497202 2.194089 3.955286 1.094073 3.295505 2.130641 4.372178 2.863231 5.340225 5.618753 6.521693 6.976705 7.714013 7.903030 7.653621 7.468005 8.639772 10.864042 11.892561 4.360782 4.927565 1.746889 0.000000 10.738716 9.071950 4.839218 5.285704 12.200852 11.881430 4.922772 1.096236 2.161780 2.162199 2.777548 2.852642 3.074029 4.177957 4.440809 6.288288 7.286432 6.844414 8.619318 8.227490 9.007420 9.756516 10.018364 11.406938 13.573928 14.369051 3.063851 2.432076 2.753623 3.825272 0.000000 11.609712 9.905013 5.278616 6.258054 12.807744 12.553308 5.730174 1.092890 2.174491 2.170933 3.497465 3.415094 3.866739 4.780907 5.342154 7.123650 8.051632 7.749490 9.412126 9.131152 9.866429 10.485450 10.754515 12.075576 14.136975 14.880143 2.437443 2.603786 3.890953 4.336115 1.757630 0.000000 10.747556 8.145551 5.292462 4.845394 11.085349 10.614077 4.925949 2.161806 1.096216 2.777661 2.162219 3.076029 2.853982 4.444950 4.181480 6.291379 6.836268 7.299160 8.231138 8.602074 9.002249 9.045869 9.087213 10.269969 12.323130 13.179829 2.751968 3.825103 3.063859 2.431652 3.062636 2.518042 0.000000 11.619347 8.798329 6.259168 5.278845 12.102349 11.433251 5.730773 2.174461 1.092858 3.497453 2.170902 3.867271 3.414830 5.342686 4.780501 7.124166 7.739613 8.062628 9.137435 9.398291 9.866735 9.991849 9.954392 11.172878 13.358287 14.309864 3.889756 4.336084 2.437165 2.604808 2.518015 2.476085 1.757526 0.000000 4.903160 2.678232 4.599379 2.535296 5.029453 5.039887 2.641526 6.873796 6.391390 6.070451 5.199244 4.633859 4.146280 3.901709 2.798189 2.138338 1.078405 3.389551 2.147735 3.858736 3.382387 2.726460 2.942559 4.333265 6.415818 7.228914 6.270801 6.626790 5.670712 4.982956 7.172139 7.846977 6.336340 7.272832 0.000000 4.849277 6.410031 2.543325 4.627614 8.049705 8.725086 2.671241 6.423903 6.909730 5.229049 6.108358 4.178948 4.670790 2.824113 3.936215 2.154796 3.397202 1.080676 3.903091 2.145568 3.386976 5.367084 6.335440 7.775384 9.482721 9.833588 5.697924 5.009905 6.310180 6.663415 6.368372 7.303365 7.207279 7.883221 4.282349 0.000000 2.813806 6.460550 4.743781 6.115981 7.016896 8.145975 4.585750 8.853165 9.208570 7.638037 8.263045 6.512149 6.837370 5.091881 5.781547 3.391175 3.862482 2.148427 3.414967 1.082041 2.142149 4.634537 5.837636 7.065623 8.346321 8.440571 8.000458 7.449586 8.452436 8.640491 8.816435 9.745389 9.430328 10.185120 4.940742 2.477277 0.000000 2.710286 3.683230 7.072208 6.043558 2.268779 3.811490 5.775276 10.383563 10.037994 9.368886 8.874886 7.987221 7.738132 6.870179 6.358890 4.546700 3.378345 4.834813 2.166533 4.086098 2.727771 1.083329 2.045144 2.609649 3.634509 3.987492 9.467508 9.727641 9.287672 8.652254 10.655858 11.326929 9.925411 10.949114 3.685910 5.894322 4.780161 0.000000 6.714610 5.231564 10.695974 8.678240 2.075261 2.628821 9.162964 13.219636 12.477588 12.430864 11.332662 11.092187 10.567554 10.297689 9.296136 8.254778 6.888939 8.899100 6.109749 8.325548 6.974228 4.668162 4.033700 2.639806 1.092627 2.177992 12.375820 13.036861 11.818223 10.740577 13.639441 14.105909 12.161132 13.233440 6.577350 9.971697 9.046734 4.267668 0.000000 6.189568 5.226261 11.054648 8.887777 2.075372 2.626348 9.427520 13.728087 13.047763 12.945641 11.780577 11.530192 10.971740 10.658445 9.586391 8.382442 7.044555 8.862712 6.063963 8.124427 6.736763 4.621873 4.017011 2.632089 1.092621 2.177749 13.024618 13.474795 12.127863 11.253932 14.019620 14.683453 12.869765 13.796565 6.900492 9.937969 8.739929 4.184667 1.766008 0.000000 6.862588 7.201806 11.909748 10.555454 3.342307 4.787476 10.664842 15.006632 14.434627 14.052485 13.309125 12.724963 12.372854 11.723637 11.053674 9.555793 8.294015 9.885931 7.224150 9.020990 7.674366 5.877222 5.701123 4.489693 2.145236 1.093158 13.978011 14.526601 13.792384 12.834165 15.404038 15.891121 14.133161 15.270514 8.258609 10.925998 9.500441 5.076656 2.519156 2.518799 0.000000 5.186849 6.453227 10.734015 9.627194 2.644817 4.571671 9.552536 14.090402 13.648747 13.075442 12.486176 11.721771 11.439220 10.613445 10.067016 8.330429 7.152399 8.490838 5.936384 7.507925 6.178125 4.704212 4.815542 3.920653 2.159454 1.092210 13.080490 13.453608 12.910859 12.129024 14.408855 15.008087 13.441961 14.525978 7.309402 9.508785 7.899549 3.788674 3.082221 2.523299 1.772604 0.000000 5.806004 6.458161 10.363112 9.433892 2.645180 4.573641 9.290960 13.593960 13.103015 12.564329 12.063302 11.289899 11.051075 10.250057 9.790432 8.201908 6.999054 8.529396 5.983811 7.726372 6.437665 4.750382 4.830101 3.926408 2.159710 1.092251 12.432330 13.013590 12.619841 11.652879 14.038224 14.441671 12.762802 13.990573 7.004415 9.544590 8.239398 3.880936 2.523823 3.082248 1.772549 1.773384 0.000000 C19H17Cl2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.006,3.1531,-.6643;1.7839,-2.1298,-1.1146;-3.4552,2.2474,1.1334;-1.9585,-1.4664,-1.124;5.0173,-.8604,.7148;4.527,-2.8202,-.2842;-2.3212,.571,-.0357;-6.8514,-.7351,.4829;-6.1926,-2.1264,.4576;-5.9154,.3319,1.084;-4.9172,-2.1414,-.4078;-4.5393,.1574,.5352;-4.1042,-.9237,-.1233;-3.4305,1.155,.6196;-2.679,-.7124,-.5183;-1.0463,1.1781,-.1892;.1056,.4149,-.0247;-.9502,2.5362,-.5007;1.3813,.9798,-.1726;.3025,3.1219,-.6287;1.4496,2.3548,-.465;2.6057,.2052,.0433;2.8834,-1.0714,-.2692;4.2111,-1.7016,.036;6.3387,-1.3643,1.0382;7.0678,-.2628,1.7783;-5.8785,.245,2.1773;-6.2754,1.3445,.8788;-5.1713,-2.1604,-1.4751;-4.3202,-3.0407,-.2293;-7.1116,-.444,-.5415;-7.7858,-.7696,1.0487;-5.9314,-2.4171,1.4818;-6.9001,-2.8728,.088;.0168,-.6299,.2272;-1.843,3.1326,-.6233;.3917,4.174,-.8649;3.4264,.7431,.5024;6.2278,-2.2677,1.6426;6.8415,-1.643,.109;8.0733,-.6004,2.043;7.1564,.6308,1.1567;6.5406,.0038,2.697; 0.3201781 0.0807973 0.0685926 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 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= 690 RedAO= T EigKep= 1.15D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.64D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 -1.18912449e+00 3.27015184e-01 7.16984817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012395645 0.008239985 0.002051825 0.009683478 -0.008337911 0.008667057 -0.000048738 0.013841101 -0.008299243 -0.010302691 -0.008373145 0.009616486 -0.002316326 0.011493764 -0.006109023 -0.007367913 -0.015134833 0.004239935 -0.005157475 0.002691983 0.000373610 0.005000468 0.000017799 -0.000598438 0.002919322 -0.004217124 -0.000279050 0.001205575 0.002699485 -0.001688565 -0.001239641 -0.002704759 0.001813709 0.002918015 0.002688057 -0.002864669 -0.000052712 -0.004227280 0.002460622 0.005559981 -0.005922025 0.001706121 0.007710584 -0.001143338 -0.003148109 -0.003424379 0.001099443 -0.000087927 0.001536291 -0.005042933 -0.002144226 0.004068662 0.003992182 0.001546453 -0.003299603 -0.002607758 -0.001376802 0.001161560 0.005180071 0.001115682 0.005272625 -0.001080620 -0.000643599 0.000644558 0.004303080 -0.003282689 -0.005183444 0.001502753 -0.003427392 0.009918780 0.003680815 0.001744374 -0.009918217 -0.003353355 -0.002022253 -0.001919406 0.002146716 -0.001746046 -0.000401273 -0.000327204 -0.001837018 -0.000188973 0.001768180 -0.000105033 0.000302996 0.000339780 0.001771464 -0.001474717 -0.000803971 0.000318220 0.000065139 0.000599876 0.001727887 0.001435130 -0.000101192 -0.000780146 -0.000684266 -0.000185455 -0.001711898 0.001052731 -0.001105324 0.000565867 0.001055539 -0.000518651 0.000913285 0.001734704 -0.000402532 -0.000804825 -0.000513815 0.001054933 0.000357068 -0.001369802 -0.000596683 0.000389027 0.002105391 -0.001191018 0.000041250 0.001680555 -0.000388357 0.001683532 -0.002476304 -0.001170118 -0.000431218 0.000803889 0.001459417 0.001654953 0.001899367 0.000136168 -0.001370256 0.015134833 0.004223484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2010.72302719978 -2010.72303707408 -0.000009874296 -2010.72303708891 -0.000000014828 -2010.72303717457 -0.000000085666 -2010.72303718231 -0.000000007741 -2010.72303718473 -0.000000002421 -2010.72303718496 -0.000000000224 -2010.72303718490 0.000000000055 -2010.72303718500 -0.000000000100 -2010.72303718466 0.000000000344 -2010.72303718472 -0.000000000065 -2010.72303718 11 2.004115014786e+03 -9.763071599480e+03 3.231641184565e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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) PT41617.100S 2024-09-16T12:34:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.495556 0.378944 -0.273386 -0.242488 -0.101679 -0.204434 0.391639 -0.331109 -0.349370 -0.566696 -0.548174 0.445149 0.367516 -0.166141 -0.126206 -0.676039 -0.352553 0.215179 0.683483 -0.325447 -0.099679 -1.075084 1.092788 -0.881181 0.021671 -0.529540 0.181915 0.182358 0.183040 0.185331 0.158518 0.154293 0.158932 0.155095 0.144604 0.137252 0.147890 0.199938 0.161571 0.162671 0.148582 0.147807 0.147483 -0.00000 -101.56446 -101.55497 -19.17551 -19.13934 -19.13863 -19.11939 -14.38217 -10.31550 -10.31253 -10.31175 -10.25382 -10.25380 -10.24234 -10.23747 -10.21863 -10.21777 -10.21694 -10.21053 -10.20144 -10.20078 -10.20052 -10.20031 -10.19998 -10.19205 -10.19173 -10.17583 -9.47910 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1.30958 1.32026 1.33782 1.35552 1.36109 1.37265 1.38372 1.38500 1.39124 1.39608 1.42758 1.43164 1.44702 1.46107 1.46858 1.48754 1.49121 1.50099 1.50471 1.50594 1.51713 1.52183 1.52387 1.53266 1.54009 1.54701 1.55520 1.55829 1.56478 1.56704 1.57526 1.58086 1.58727 1.60084 1.60810 1.61269 1.62324 1.62574 1.63569 1.64883 1.64969 1.65263 1.65685 1.66157 1.67232 1.67968 1.68936 1.70271 1.70346 1.71500 1.71886 1.72324 1.72884 1.74342 1.74662 1.75405 1.76424 1.77045 1.77208 1.77281 1.78594 1.79544 1.81811 1.82136 1.82355 1.84251 1.85411 1.85603 1.87287 1.89466 1.89659 1.90193 1.91000 1.91723 1.92818 1.93571 1.94577 1.94966 1.96904 1.97717 1.98491 1.98702 1.98849 2.01443 2.02847 2.04165 2.05673 2.06136 2.07442 2.08404 2.09351 2.09518 2.09839 2.12752 2.14570 2.15302 2.16391 2.18227 2.19267 2.20319 2.20374 2.21191 2.22274 2.22974 2.23171 2.23466 2.25840 2.27150 2.28378 2.29178 2.29854 2.30949 2.32003 2.32966 2.34013 2.35512 2.38150 2.38824 2.41113 2.42519 2.43507 2.44327 2.45620 2.46257 2.47827 2.48448 2.49520 2.50367 2.52404 2.52905 2.54041 2.54148 2.55855 2.56371 2.57277 2.57826 2.58221 2.59912 2.62244 2.63146 2.64823 2.65130 2.65299 2.65452 2.66220 2.66434 2.67675 2.68062 2.70222 2.70748 2.72273 2.72548 2.73799 2.74337 2.75218 2.75738 2.76449 2.76979 2.77321 2.79120 2.79597 2.81240 2.81875 2.82801 2.83229 2.83612 2.84698 2.85321 2.86180 2.86833 2.87282 2.88767 2.90369 2.91080 2.92490 2.92966 2.93383 2.93950 2.94987 2.95976 2.97553 2.98394 2.99090 3.00296 3.01140 3.02839 3.04595 3.07084 3.07791 3.09420 3.15539 3.15910 3.16606 3.18065 3.19467 3.20660 3.21044 3.24042 3.25239 3.27704 3.29274 3.33749 3.36194 3.36800 3.37417 3.37571 3.40001 3.41164 3.44884 3.48255 3.50430 3.53413 3.55134 3.57667 3.59528 3.60809 3.62495 3.66391 3.71642 3.75362 3.75564 3.76936 3.78581 3.80838 3.81082 3.82435 3.83199 3.84116 3.87102 3.94493 3.95436 4.02057 4.04805 4.05993 4.10999 4.11683 4.14122 4.15806 4.18872 4.22106 4.26522 4.28500 4.29303 4.46149 4.46396 4.83170 4.99170 5.01783 5.05726 5.05859 5.07384 5.07793 5.22445 5.27092 5.29368 5.37476 5.66405 5.75496 5.80946 5.85884 9.79398 9.83281 23.51786 23.64591 23.68435 23.81827 23.84407 23.84475 23.85112 23.88951 23.90799 23.91173 23.92748 23.93679 23.95064 23.96708 24.01056 24.07482 24.15482 24.17574 24.19931 25.85428 25.91066 26.20026 26.33686 26.69600 26.70283 35.56191 49.90523 50.00380 50.02554 50.07139 215.79058 215.83352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.503521 0.434070 -0.272829 -0.243095 -0.108358 -0.206476 0.314962 -0.331908 -0.347283 -0.549815 -0.533398 0.400835 0.310167 -0.142623 -0.103855 -0.532721 -0.357843 0.184788 0.478226 -0.386986 0.074738 -1.240401 1.261403 -0.897926 0.035259 -0.534995 0.183593 0.183836 0.184733 0.186470 0.159414 0.155879 0.159946 0.156388 0.148808 0.143217 0.151386 0.205667 0.162306 0.163878 0.149419 0.148727 0.148879 -0.00000 -1.41299783e+00 3.48670329e-01 7.50315627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5915 0.8862 1.9071 4.1619 -121.9416 -177.2545 -167.3002 15.1453 9.7215 -10.6861 33.5572 -21.7557 -11.8015 15.1453 9.7215 -10.6861 -0.0901 22.0917 4.2583 -33.3375 -45.2211 53.1693 17.4099 -12.6897 -6.6638 0.1966 -13540.5551 -3511.6091 -780.5750 171.7504 258.4748 158.6225 -69.5382 10.2492 10.7063 -3414.8077 -2712.0957 -727.2926 -129.4294 89.6905 -15.8868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2010.7230372 1.667E-9 8.101E-6 24.4157092,-14.4586618,-9.9570474,-11.8518988,7.9098191,8.2151336 C01 [X(C19H17Cl2N1O4)] 1.4149773 0.2582048 -0.7824813 -0.000011091 0.000007353 0.000001738 0.000007733 -0.000000715 0.000003354 0.000002486 -0.000010372 0.000004733 0.000008967 0.000002579 -0.000004785 0.000014605 0.000012562 0.000002282 0.000005670 0.000024716 -0.000012402 0.000014191 -0.000005658 -0.000000506 -0.000004757 0.000000605 -0.000003592 -0.000002134 0.000003570 0.000004496 0.000000051 -0.000000471 0.000003147 -0.000000569 0.000001156 -0.000002878 0.000006824 0.000004465 -0.000003984 -0.000001288 -0.000009632 0.000004229 -0.000016756 0.000005332 0.000001638 -0.000013741 0.000012349 0.000000685 0.000000537 -0.000001311 0.000000069 0.000008381 0.000001001 0.000003309 0.000004558 -0.000006469 -0.000001576 -0.000027590 0.000005176 -0.000003148 -0.000012026 0.000011492 0.000001392 0.000025509 -0.000016395 -0.000002087 0.000017942 -0.000002718 0.000008298 -0.000023559 0.000002609 -0.000010321 0.000003806 -0.000032942 0.000017400 -0.000024160 -0.000012511 -0.000007806 0.000006029 -0.000003472 0.000003261 0.000000659 -0.000000282 0.000000924 0.000000088 -0.000000863 -0.000001119 0.000000224 -0.000000450 -0.000000459 0.000001005 0.000000250 0.000001016 0.000001647 -0.000000974 0.000000164 0.000002186 -0.000000022 0.000001889 0.000001750 -0.000001240 -0.000000275 0.000000753 -0.000001895 -0.000001788 0.000001174 0.000000517 -0.000003940 0.000000074 0.000000423 0.000002105 0.000000902 -0.000002020 -0.000000745 -0.000000969 0.000002689 -0.000001127 0.000002601 0.000004306 0.000000849 0.000002938 0.000004273 -0.000000955 -0.000000993 0.000002551 -0.000001607 -0.000001686 -0.000000021 -0.000001315 -0.000001974 0.000000456 -0.000000560 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8819,3.2883,.557;-1.8066,-1.9877,1.3394;3.5329,2.0808,-1.2291;1.9531,-1.4343,1.2762;-5.0202,-.7456,-.5429;-4.5762,-2.6502,.5772;2.3631,.5172,.0552;6.8489,-.9509,-.4133;6.151,-2.318,-.2927;5.9379,.1018,-1.075;4.8842,-2.2399,.5819;4.5628,.0032,-.5052;4.1035,-1.02,.2254;3.4821,1.025,-.6454;2.6888,-.7422,.6172;1.1076,1.1697,.179;-.0671,.4314,.0734;1.0533,2.5474,.4025;-1.3248,1.0415,.1945;-.1809,3.1763,.5021;-1.351,2.4339,.3976;-2.5728,.2905,.0389;-2.8837,-.9546,.4357;-4.2317,-1.5644,.1826;-6.3585,-1.2307,-.8225;-7.0631,-.1586,-1.6268;5.8879,-.0545,-2.1601;6.3286,1.1146,-.9388;5.1481,-2.1972,1.6462;4.26,-3.1311,.4668;7.1273,-.6019,.5879;7.7764,-1.0491,-.9831;5.8716,-2.6665,-1.2938;6.8405,-3.0592,.119;-.0107,-.6297,-.1109;1.9639,3.1242,.4791;-.2377,4.2436,.6703;-3.3822,.8213,-.4476;-6.2793,-2.1741,-1.3679;-6.86,-1.434,.1267;-8.0804,-.4832,-1.8611;-7.1201,.7755,-1.0638;-6.5376,.0327,-2.565; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization cinidon-ethyl CONF29 gas EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8819,3.2883,.557;-1.8066,-1.9877,1.3394;3.5329,2.0808,-1.2291;1.9531,-1.4343,1.2762;-5.0202,-.7456,-.5429;-4.5762,-2.6502,.5772;2.3631,.5172,.0552;6.8489,-.9509,-.4133;6.151,-2.318,-.2927;5.9379,.1018,-1.075;4.8842,-2.2399,.5819;4.5628,.0032,-.5052;4.1035,-1.02,.2254;3.4821,1.025,-.6454;2.6888,-.7422,.6172;1.1076,1.1697,.179;-.0671,.4314,.0734;1.0533,2.5474,.4025;-1.3248,1.0415,.1945;-.1809,3.1763,.5021;-1.351,2.4339,.3976;-2.5728,.2905,.0389;-2.8837,-.9546,.4357;-4.2317,-1.5644,.1826;-6.3585,-1.2307,-.8225;-7.0631,-.1586,-1.6268;5.8879,-.0545,-2.1601;6.3286,1.1146,-.9387;5.1481,-2.1972,1.6462;4.26,-3.1311,.4668;7.1273,-.6019,.5879;7.7764,-1.0491,-.9831;5.8716,-2.6665,-1.2938;6.8405,-3.0592,.119;-.0107,-.6297,-.1109;1.9639,3.1242,.4791;-.2377,4.2436,.6703;-3.3822,.8213,-.4476;-6.2793,-2.1741,-1.3679;-6.86,-1.434,.1267;-8.0804,-.4832,-1.8611;-7.1201,.7755,-1.0638;-6.5376,.0327,-2.565; Optimization cinidon-ethyl CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7605 1.7447 1.2075 1.206 1.3485 1.4507 1.2056 1.4145 1.4171 1.4204 1.5396 1.5414 1.0962 1.0929 1.5414 1.0962 1.0929 1.4918 1.0974 1.0941 1.4916 1.0974 1.0941 1.3385 1.4939 1.494 1.3915 1.3967 1.403 1.0784 1.3887 1.0807 1.4074 1.4649 1.3896 1.082 1.3432 1.0833 1.501 1.5142 1.0926 1.0926 1.0932 1.0922 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 116.1095 109.4933 125.2739 125.2327 111.8452 109.0398 110.2293 108.9479 109.8225 106.8141 111.8442 109.0429 110.2288 108.9513 109.8228 106.8086 109.6146 110.7432 111.5738 109.0417 110.0449 105.7382 109.6317 110.7702 111.5896 109.0163 110.03 105.716 125.1237 125.8579 109.0171 125.1722 125.8037 109.0236 125.9207 127.8062 106.2725 125.9084 127.8985 106.1931 119.7232 120.0991 120.1774 121.2941 119.3964 119.3084 119.5196 120.334 120.1365 117.3457 122.1129 120.4428 120.0647 120.3002 119.6328 120.6251 117.786 121.5797 129.8671 115.6612 114.4521 123.9855 113.6546 122.3152 123.7714 111.6659 124.5626 107.1543 108.5457 108.5549 112.3298 112.3104 107.8311 109.6714 110.8577 110.8757 108.4118 108.4039 108.5478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 43 1.0278 -178.8587 179.4361 -59.0328 57.923 -179.5084 0.2129 0.361 -179.9177 179.826 -0.2248 -0.0434 179.9058 138.9228 -40.9163 -41.2279 138.9329 -61.1881 59.3764 176.3268 59.3706 179.9351 -63.1145 176.3261 -63.1094 53.8411 43.7693 -76.5839 165.9229 -76.8429 162.8038 45.3107 166.4869 46.1336 -71.3595 43.6405 -76.7095 165.7977 -76.9773 162.6727 45.1799 166.357 46.007 -71.4858 -14.2704 165.2659 107.1129 -73.3507 -137.3323 42.204 -14.1418 165.61 107.2695 -72.9787 -137.2251 42.5267 -0.6313 179.5816 179.7661 -0.021 -0.0011 -179.7155 179.5978 -0.1166 0.3131 -179.6348 -179.9015 0.1507 179.8019 -0.5604 -0.359 179.2786 179.0613 0.2011 -0.7771 -179.6374 1.3639 177.7669 -178.2741 -1.8711 0.8543 -179.6995 179.7169 -0.837 179.8424 -1.2885 3.3762 -177.7547 38.2071 -143.5128 -145.499 32.7811 179.0982 0.1982 -0.3516 -179.2516 2.6722 -179.9161 -175.6248 1.7869 -178.625 1.4896 3.7179 -176.1675 -179.9944 -60.3147 60.3244 60.8857 -179.4346 -58.7955 -60.8745 58.8052 179.4443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00230 0.00261 0.00313 0.00422 0.00426 0.00460 0.00751 0.00768 0.00820 0.01191 0.01211 0.01434 0.01643 0.01760 0.01786 0.02088 0.02141 0.02262 0.02301 0.02344 0.02534 0.02542 0.02621 0.02710 0.02910 0.03243 0.03874 0.03939 0.04050 0.04091 0.04320 0.04369 0.04490 0.04587 0.04648 0.04671 0.05547 0.06095 0.06141 0.06975 0.07005 0.07173 0.07633 0.08023 0.08519 0.09518 0.09933 0.10382 0.11557 0.12056 0.12145 0.12482 0.12678 0.12699 0.13506 0.14318 0.15305 0.15755 0.16099 0.16580 0.17575 0.18219 0.18625 0.19218 0.19549 0.19775 0.20596 0.20883 0.21504 0.22316 0.22508 0.22910 0.23044 0.23735 0.24352 0.24450 0.25074 0.25147 0.25179 0.25253 0.27114 0.29838 0.30142 0.30328 0.30442 0.30904 0.31351 0.32203 0.32242 0.32416 0.32448 0.32635 0.32771 0.32963 0.33014 0.33429 0.33539 0.33566 0.33587 0.33698 0.34063 0.34323 0.34712 0.35345 0.36028 0.36206 0.36378 0.38082 0.38894 0.39087 0.42714 0.44671 0.46215 0.46512 0.47602 0.48491 0.50361 0.51135 0.61992 0.84197 0.85679 0.86249 Angle between quadratic step and forces= 74.99 degrees. 1 2 0.00034547 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.32684 3.29698 2.28178 2.27898 2.54824 2.74145 2.27827 2.67304 2.67787 2.68410 2.90943 2.91288 2.07159 2.06526 2.91286 2.07155 2.06520 2.81905 2.07373 2.06754 2.81864 2.07373 2.06750 2.52945 2.82308 2.82318 2.62962 2.63934 2.65135 2.03789 2.62436 2.04218 2.65967 2.76819 2.62602 2.04476 2.53837 2.04720 2.83654 2.86134 2.06477 2.06475 2.06577 2.06398 2.06406 2.02649 1.91102 2.18644 2.18572 1.95207 1.90310 1.92386 1.90150 1.91676 1.86426 1.95205 1.90316 1.92386 1.90156 1.91677 1.86416 1.91314 1.93283 1.94733 1.90314 1.92065 1.84548 1.91343 1.93330 1.94761 1.90269 1.92039 1.84509 2.18382 2.19663 1.90271 2.18467 2.19569 1.90282 2.19773 2.23064 1.85480 2.19752 2.23225 1.85342 2.08956 2.09613 2.09749 2.11698 2.08386 2.08233 2.08601 2.10023 2.09678 2.04807 2.13127 2.10212 2.09552 2.09964 2.08799 2.10530 2.05575 2.12197 2.26661 2.01867 1.99757 2.16396 1.98365 2.13480 2.16022 1.94894 2.17403 1.87020 1.89448 1.89464 1.96052 1.96019 1.88201 1.91413 1.93483 1.93515 1.89214 1.89200 1.89452 0.01794 -3.12167 3.13175 -1.03032 1.01095 -3.13301 0.00372 0.00630 -3.14016 3.13856 -0.00392 -0.00076 3.13995 2.42466 -0.71412 -0.71956 2.42484 -1.06793 1.03631 3.07748 1.03621 3.14046 -1.10156 3.07747 -1.10147 0.93970 0.76392 -1.33664 2.89590 -1.34116 2.84146 0.79082 2.90574 0.80518 -1.24546 0.76167 -1.33883 2.89372 -1.34351 2.83917 0.78854 2.90348 0.80297 -1.24766 -0.24907 2.88443 1.86947 -1.28021 -2.39690 0.73660 -0.24682 2.89044 1.87221 -1.27372 -2.39503 0.74223 -0.01102 3.13429 3.13751 -0.00037 -0.00002 -3.13663 3.13457 -0.00203 0.00546 -3.13522 -3.13987 0.00263 3.13814 -0.00978 -0.00627 3.12900 3.12521 0.00351 -0.01356 -3.13526 0.02380 3.10262 -3.11147 -0.03266 0.01491 -3.13635 3.13665 -0.01461 3.13884 -0.02249 0.05893 -3.10241 0.66684 -2.50477 -2.53944 0.57214 3.12585 0.00346 -0.00614 -3.12853 0.04664 -3.14013 -3.06523 0.03119 -3.11759 0.02600 0.06489 -3.07470 -3.14150 -1.05269 1.05286 1.06266 -3.13173 -1.02618 -1.06246 1.02634 3.13189 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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-0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00005 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00003 0.00004 -0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00004 -0.00001 -0.00000 -0.00004 -0.00011 -0.00004 -0.00011 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00009 0.00009 0.00003 0.00001 0.00006 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00023 -0.00020 -0.00023 -0.00020 -0.00004 -0.00004 -0.00002 -0.00003 0.00003 0.00011 0.00000 0.00008 -0.00031 -0.00034 -0.00037 -0.00040 0.00006 0.00005 0.00007 0.00008 0.00006 0.00008 -0.00001 -0.00002 -0.00000 0.00008 0.00005 -0.00001 -0.00001 0.00003 0.00009 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 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0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00005 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00003 0.00004 -0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00004 -0.00001 -0.00000 -0.00004 -0.00011 -0.00004 -0.00011 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00009 0.00009 0.00003 0.00001 0.00006 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00023 -0.00020 -0.00023 -0.00020 -0.00004 -0.00004 -0.00002 -0.00003 0.00003 0.00011 0.00000 0.00008 -0.00031 -0.00034 -0.00037 -0.00040 0.00006 0.00005 0.00007 0.00008 0.00006 0.00008 -0.00001 -0.00002 -0.00000 3.32692 3.29703 2.28177 2.27897 2.54827 2.74154 2.27823 2.67299 2.67783 2.68411 2.90942 2.91287 2.07159 2.06527 2.91285 2.07155 2.06521 2.81905 2.07373 2.06754 2.81864 2.07373 2.06749 2.52947 2.82310 2.82320 2.62960 2.63933 2.65139 2.03789 2.62437 2.04219 2.65966 2.76815 2.62601 2.04475 2.53838 2.04720 2.83651 2.86132 2.06475 2.06474 2.06577 2.06398 2.06405 2.02647 1.91104 2.18644 2.18571 1.95206 1.90310 1.92387 1.90151 1.91678 1.86423 1.95205 1.90315 1.92386 1.90157 1.91678 1.86413 1.91313 1.93282 1.94734 1.90313 1.92066 1.84547 1.91344 1.93329 1.94761 1.90269 1.92040 1.84508 2.18382 2.19665 1.90269 2.18466 2.19571 1.90281 2.19774 2.23063 1.85480 2.19753 2.23224 1.85342 2.08956 2.09612 2.09751 2.11700 2.08383 2.08234 2.08600 2.10023 2.09678 2.04801 2.13130 2.10215 2.09549 2.09965 2.08800 2.10529 2.05570 2.12203 2.26668 2.01863 1.99754 2.16391 1.98365 2.13485 2.16022 1.94890 2.17406 1.87018 1.89446 1.89459 1.96055 1.96019 1.88206 1.91414 1.93485 1.93516 1.89212 1.89198 1.89452 0.01787 -3.12178 3.13216 -1.02989 1.01140 -3.13300 0.00371 0.00632 -3.14016 3.13857 -0.00392 -0.00075 3.13995 2.42435 -0.71444 -0.71987 2.42452 -1.06793 1.03633 3.07747 1.03622 3.14049 -1.10156 3.07745 -1.10147 0.93967 0.76395 -1.33660 2.89596 -1.34113 2.84151 0.79088 2.90579 0.80524 -1.24539 0.76165 -1.33884 2.89372 -1.34353 2.83916 0.78854 2.90347 0.80298 -1.24764 -0.24912 2.88438 1.86940 -1.28029 -2.39698 0.73652 -0.24681 2.89049 1.87220 -1.27368 -2.39504 0.74226 -0.01098 3.13429 3.13755 -0.00036 -0.00003 -3.13662 3.13456 -0.00203 0.00542 -3.13526 -3.13988 0.00263 3.13809 -0.00989 -0.00630 3.12890 3.12523 0.00350 -0.01355 -3.13528 0.02382 3.10263 -3.11138 -0.03257 0.01494 -3.13633 3.13671 -0.01456 3.13885 -0.02247 0.05894 -3.10238 0.66661 -2.50497 -2.53967 0.57194 3.12582 0.00342 -0.00616 -3.12856 0.04667 -3.14002 -3.06523 0.03126 -3.11790 0.02566 0.06452 -3.07510 -3.14144 -1.05264 1.05293 1.06273 -3.13166 -1.02609 -1.06247 1.02632 3.13189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002007 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.773967e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 716 A 690 A 690 1106 716 102 102 2516.6396986454 43 43 43 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 -0.0473357006 0.000000 5.441027 0.000000 6.767502 7.187550 0.000000 6.796899 3.800795 4.596525 0.000000 4.696236 3.925910 9.034121 7.239504 0.000000 6.175547 2.947979 9.560544 6.678300 2.253726 0.000000 5.953292 5.030941 2.337268 2.338178 7.514350 7.645880 0.000000 10.658483 8.891910 4.566498 5.201661 11.871620 11.593258 4.743168 0.000000 10.665224 8.130020 5.203874 4.567804 11.284099 10.767607 4.744190 1.539603 0.000000 9.518811 8.376960 3.118375 4.875069 11.003698 10.993220 3.772163 1.541430 2.551963 0.000000 9.532816 6.738258 4.875888 3.118038 10.079394 9.469288 3.772899 2.551939 1.541419 3.056040 0.000000 8.206382 6.923566 2.429244 3.471305 9.612277 9.577797 2.327411 2.478959 2.820509 1.491779 2.513272 0.000000 8.213875 6.091533 3.472203 2.428942 9.160071 8.838485 2.328258 2.819647 2.479035 2.512917 1.491562 1.338530 0.000000 6.860706 6.402085 1.207465 3.475393 8.685326 8.940879 1.414510 3.910751 4.292223 2.658587 3.759253 1.493911 2.307942 0.000000 6.876218 4.720348 3.477211 1.205987 7.795793 7.511511 1.417069 4.290961 3.911235 3.759352 2.657796 2.308079 1.493962 2.312289 0.000000 4.532975 4.450698 2.948742 2.949484 6.460635 6.859802 1.420367 6.149073 6.150006 5.103438 5.103963 3.710434 3.711107 2.517689 2.519492 0.000000 4.039712 3.237351 4.168651 3.001433 5.128160 5.484716 2.431816 7.069638 6.808689 6.122757 5.648855 4.685548 4.418540 3.669629 3.044369 1.391532 0.000000 4.007363 5.442756 3.004755 4.174477 6.973135 7.664000 2.440880 6.818606 7.081069 5.658945 6.133994 4.428704 4.696920 3.051981 3.680013 1.396679 2.416819 0.000000 2.757651 3.273942 5.167604 4.247777 4.170579 4.934280 3.727549 8.434961 8.210382 7.432446 7.033359 6.019214 5.806570 4.879715 4.412356 2.435799 1.403036 2.822419 0.000000 2.703941 5.478172 4.241443 5.139056 6.316021 7.298807 3.707072 8.203075 8.420883 7.027075 7.415934 5.795317 6.003407 4.400225 4.858292 2.406395 2.780494 1.388749 2.441395 0.000000 1.760488 4.543723 5.159776 5.162539 4.945425 6.023558 4.193508 8.908058 8.907119 7.793290 7.794594 6.457254 6.458344 5.141131 5.143545 2.773184 2.400741 2.406931 1.407436 1.389631 0.000000 3.057967 2.732813 6.487922 4.998946 2.720610 3.598775 4.941137 9.513933 9.111473 8.585383 7.893282 7.162079 6.806229 6.137569 5.393082 3.786582 2.509869 4.286519 1.464864 3.776721 2.493179 0.000000 4.244655 1.744688 7.290993 4.932672 2.359245 2.399967 5.462597 9.769617 9.166007 9.012179 7.874836 7.566578 6.990648 6.753618 5.579499 4.528723 3.159949 5.269217 2.544160 4.936957 3.719253 1.343250 0.000000 5.050807 2.720018 8.693115 6.282145 1.348470 1.205607 6.916723 11.113644 10.420924 10.381697 9.149610 8.959588 8.353082 8.178879 6.982738 5.998669 4.619401 6.699705 3.903973 6.243791 4.932683 2.492610 1.501032 0.000000 5.866093 5.095735 10.438953 8.574918 1.450712 2.674103 8.938230 13.216752 12.567867 12.370986 11.374903 10.995369 10.516448 10.097401 9.174156 7.906209 6.568610 8.408862 5.615668 7.703174 6.324040 4.169840 3.705908 2.375874 0.000000 5.842333 6.306711 10.837418 9.557585 2.386000 4.153357 9.598945 13.987358 13.455721 13.015358 12.326711 11.681035 11.351909 10.656757 10.023787 8.472703 7.223779 8.792990 6.138930 7.938465 6.591529 4.810342 4.728144 3.642369 1.514157 0.000000 9.770691 8.671164 3.312353 5.403154 11.048920 11.123320 4.202147 2.185964 2.946138 1.097372 3.647206 2.120806 3.131606 3.040956 4.291881 5.460850 6.378597 6.058830 7.665972 7.372569 8.070582 8.748565 9.191789 10.496402 12.375227 12.962391 0.000000 9.581057 8.999797 2.972147 5.526984 11.507054 11.635622 4.131583 2.193919 3.497337 1.094095 3.956222 2.131034 3.295914 2.862978 4.372298 5.339589 6.511274 5.628565 7.737158 6.978547 7.905833 8.992777 9.541355 10.952406 12.902587 13.469713 1.747167 0.000000 9.785640 6.964611 5.401643 3.305554 10.502032 9.793359 4.201830 2.947539 2.186293 3.648894 1.097368 3.132536 2.120291 4.290659 3.037074 5.460253 6.048252 6.389457 7.381993 7.653819 8.077385 8.269443 8.216965 9.514370 11.808043 12.805532 4.430187 4.363938 0.000000 9.603399 6.234838 5.528931 2.975949 9.634971 8.850032 4.132540 3.497202 2.194089 3.955286 1.094073 3.295505 2.130641 4.372178 2.863231 5.340225 5.618753 6.521693 6.976705 7.714013 7.903030 7.653621 7.468005 8.639772 10.864042 11.892561 4.360782 4.927565 1.746889 0.000000 10.738716 9.071950 4.839218 5.285704 12.200852 11.881430 4.922772 1.096236 2.161780 2.162199 2.777548 2.852642 3.074029 4.177957 4.440809 6.288288 7.286432 6.844414 8.619318 8.227490 9.007420 9.756516 10.018364 11.406938 13.573928 14.369051 3.063851 2.432076 2.753623 3.825272 0.000000 11.609712 9.905013 5.278616 6.258054 12.807744 12.553308 5.730174 1.092890 2.174491 2.170933 3.497465 3.415094 3.866739 4.780907 5.342154 7.123650 8.051632 7.749490 9.412126 9.131152 9.866429 10.485450 10.754515 12.075576 14.136975 14.880143 2.437443 2.603786 3.890953 4.336115 1.757630 0.000000 10.747556 8.145551 5.292462 4.845394 11.085349 10.614077 4.925949 2.161806 1.096216 2.777661 2.162219 3.076029 2.853982 4.444950 4.181480 6.291379 6.836268 7.299160 8.231138 8.602074 9.002249 9.045869 9.087213 10.269969 12.323130 13.179829 2.751968 3.825103 3.063859 2.431652 3.062636 2.518042 0.000000 11.619347 8.798329 6.259168 5.278845 12.102349 11.433251 5.730773 2.174461 1.092858 3.497453 2.170902 3.867271 3.414830 5.342686 4.780501 7.124166 7.739613 8.062628 9.137435 9.398291 9.866735 9.991849 9.954392 11.172878 13.358287 14.309864 3.889756 4.336084 2.437165 2.604808 2.518015 2.476085 1.757526 0.000000 4.903160 2.678232 4.599379 2.535296 5.029453 5.039887 2.641526 6.873796 6.391390 6.070451 5.199244 4.633859 4.146280 3.901709 2.798189 2.138338 1.078405 3.389551 2.147735 3.858736 3.382387 2.726460 2.942559 4.333265 6.415818 7.228914 6.270801 6.626790 5.670712 4.982956 7.172139 7.846977 6.336340 7.272832 0.000000 4.849277 6.410031 2.543325 4.627614 8.049705 8.725086 2.671241 6.423903 6.909730 5.229049 6.108358 4.178948 4.670790 2.824113 3.936215 2.154796 3.397202 1.080676 3.903091 2.145568 3.386976 5.367084 6.335440 7.775384 9.482721 9.833588 5.697924 5.009905 6.310180 6.663415 6.368372 7.303365 7.207279 7.883221 4.282349 0.000000 2.813806 6.460550 4.743781 6.115981 7.016896 8.145975 4.585750 8.853165 9.208570 7.638037 8.263045 6.512149 6.837370 5.091881 5.781547 3.391175 3.862482 2.148427 3.414967 1.082041 2.142149 4.634537 5.837636 7.065623 8.346321 8.440571 8.000458 7.449586 8.452436 8.640491 8.816435 9.745389 9.430328 10.185120 4.940742 2.477277 0.000000 2.710286 3.683230 7.072208 6.043558 2.268779 3.811490 5.775276 10.383563 10.037994 9.368886 8.874886 7.987221 7.738132 6.870179 6.358890 4.546700 3.378345 4.834813 2.166533 4.086098 2.727771 1.083329 2.045144 2.609649 3.634509 3.987492 9.467508 9.727641 9.287672 8.652254 10.655858 11.326929 9.925411 10.949114 3.685910 5.894322 4.780161 0.000000 6.714610 5.231564 10.695974 8.678240 2.075261 2.628821 9.162964 13.219636 12.477588 12.430864 11.332662 11.092187 10.567554 10.297689 9.296136 8.254778 6.888939 8.899100 6.109749 8.325548 6.974228 4.668162 4.033700 2.639806 1.092627 2.177992 12.375820 13.036861 11.818223 10.740577 13.639441 14.105909 12.161132 13.233440 6.577350 9.971697 9.046734 4.267668 0.000000 6.189568 5.226261 11.054648 8.887777 2.075372 2.626348 9.427520 13.728087 13.047763 12.945641 11.780577 11.530192 10.971740 10.658445 9.586391 8.382442 7.044555 8.862712 6.063963 8.124427 6.736763 4.621873 4.017011 2.632089 1.092621 2.177749 13.024618 13.474795 12.127863 11.253932 14.019620 14.683453 12.869765 13.796565 6.900492 9.937969 8.739929 4.184667 1.766008 0.000000 6.862588 7.201806 11.909748 10.555454 3.342307 4.787476 10.664842 15.006632 14.434627 14.052485 13.309125 12.724963 12.372854 11.723637 11.053674 9.555793 8.294015 9.885931 7.224150 9.020990 7.674366 5.877222 5.701123 4.489693 2.145236 1.093158 13.978011 14.526601 13.792384 12.834165 15.404038 15.891121 14.133161 15.270514 8.258609 10.925998 9.500441 5.076656 2.519156 2.518799 0.000000 5.186849 6.453227 10.734015 9.627194 2.644817 4.571671 9.552536 14.090402 13.648747 13.075442 12.486176 11.721771 11.439220 10.613445 10.067016 8.330429 7.152399 8.490838 5.936384 7.507925 6.178125 4.704212 4.815542 3.920653 2.159454 1.092210 13.080490 13.453608 12.910859 12.129024 14.408855 15.008087 13.441961 14.525978 7.309402 9.508785 7.899549 3.788674 3.082221 2.523299 1.772604 0.000000 5.806004 6.458161 10.363112 9.433892 2.645180 4.573641 9.290960 13.593960 13.103015 12.564329 12.063302 11.289899 11.051075 10.250057 9.790432 8.201908 6.999054 8.529396 5.983811 7.726372 6.437665 4.750382 4.830101 3.926408 2.159710 1.092251 12.432330 13.013590 12.619841 11.652879 14.038224 14.441671 12.762802 13.990573 7.004415 9.544590 8.239398 3.880936 2.523823 3.082248 1.772549 1.773384 0.000000 C19H17Cl2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.006,3.1531,-.6643;1.7839,-2.1298,-1.1146;-3.4552,2.2474,1.1334;-1.9585,-1.4664,-1.124;5.0173,-.8604,.7148;4.527,-2.8202,-.2842;-2.3212,.571,-.0357;-6.8514,-.7351,.4829;-6.1926,-2.1264,.4576;-5.9154,.3319,1.084;-4.9172,-2.1414,-.4078;-4.5393,.1574,.5352;-4.1042,-.9237,-.1233;-3.4305,1.155,.6196;-2.679,-.7124,-.5183;-1.0463,1.1781,-.1892;.1056,.4149,-.0247;-.9502,2.5362,-.5007;1.3813,.9798,-.1726;.3025,3.1219,-.6287;1.4496,2.3548,-.465;2.6057,.2052,.0433;2.8834,-1.0714,-.2692;4.2111,-1.7016,.036;6.3387,-1.3643,1.0382;7.0678,-.2628,1.7783;-5.8785,.245,2.1773;-6.2754,1.3445,.8788;-5.1713,-2.1604,-1.4751;-4.3202,-3.0407,-.2293;-7.1116,-.444,-.5415;-7.7858,-.7696,1.0487;-5.9314,-2.4171,1.4818;-6.9001,-2.8728,.088;.0168,-.6299,.2272;-1.843,3.1326,-.6233;.3917,4.174,-.8649;3.4264,.7431,.5024;6.2278,-2.2677,1.6426;6.8415,-1.643,.109;8.0733,-.6004,2.043;7.1564,.6308,1.1567;6.5406,.0038,2.697; 0.3201781 0.0807973 0.0685926 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= 690 RedAO= T EigKep= 1.15D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.64D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.72303718491 -2010.72303718478 0.000000000132 -2010.72303718 2 2.004115014788e+03 -9.763071598773e+03 3.231641183856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13431 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 680000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 67.56% of shell-pairs survive, threshold= 0.20 IRatSp=68. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.96D-14 1.00D-09 XBig12= 3.98D+02 9.83D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.96D-14 1.00D-09 XBig12= 1.34D+02 1.53D+00. 129 vectors produced by pass 2 Test12= 5.96D-14 1.00D-09 XBig12= 1.65D+00 1.16D-01. 129 vectors produced by pass 3 Test12= 5.96D-14 1.00D-09 XBig12= 8.78D-03 6.32D-03. 129 vectors produced by pass 4 Test12= 5.96D-14 1.00D-09 XBig12= 2.82D-05 3.85D-04. 122 vectors produced by pass 5 Test12= 5.96D-14 1.00D-09 XBig12= 5.90D-08 1.40D-05. 62 vectors produced by pass 6 Test12= 5.96D-14 1.00D-09 XBig12= 9.52D-11 5.69D-07. 3 vectors produced by pass 7 Test12= 5.96D-14 1.00D-09 XBig12= 1.33D-13 2.88D-08. 1 vectors produced by pass 8 Test12= 5.96D-14 1.00D-09 XBig12= 1.91D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 833 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.132 -4.614 294.772 -5.721 16.123 175.718 450.797 -32.595 505.293 -17.429 50.355 293.085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41035.100S 2024-09-16T14:17:33.000 -101.56446 -101.55497 -19.17551 -19.13934 -19.13863 -19.11939 -14.38217 -10.31550 -10.31253 -10.31175 -10.25382 -10.25380 -10.24234 -10.23747 -10.21863 -10.21777 -10.21694 -10.21053 -10.20144 -10.20078 -10.20052 -10.20031 -10.19998 -10.19205 -10.19173 -10.17583 -9.47910 -9.46966 -7.24364 -7.23445 -7.23401 -7.23355 -7.22466 -7.22369 -1.11866 -1.09555 -1.07859 -1.03205 -0.98578 -0.91529 -0.88717 -0.88425 -0.85187 -0.81175 -0.80121 -0.79095 -0.78122 -0.75774 -0.74460 -0.68690 -0.67932 -0.67679 -0.64785 -0.63160 -0.62424 -0.61164 -0.58139 -0.56831 -0.56394 -0.53746 -0.53075 -0.50576 -0.50538 -0.50411 -0.49145 -0.48742 -0.48531 -0.47920 -0.46473 -0.46016 -0.45947 -0.45123 -0.44856 -0.44185 -0.43528 -0.42899 -0.42480 -0.41919 -0.41610 -0.41333 -0.40716 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.503521 0.434070 -0.272829 -0.243095 -0.108358 -0.206476 0.314962 -0.331908 -0.347283 -0.549815 -0.533398 0.400835 0.310167 -0.142623 -0.103855 -0.532721 -0.357843 0.184788 0.478226 -0.386986 0.074738 -1.240401 1.261403 -0.897926 0.035259 -0.534995 0.183593 0.183836 0.184733 0.186470 0.159414 0.155879 0.159946 0.156388 0.148808 0.143217 0.151386 0.205667 0.162306 0.163878 0.149419 0.148727 0.148879 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C 0.503521 0.434070 -0.272829 -0.243095 -0.108358 -0.206476 0.314962 -0.016615 -0.030949 -0.182386 -0.162195 0.400835 0.310167 -0.142623 -0.103855 -0.532721 -0.209035 0.328005 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oldchk=opt-b3lyp-pople.chk #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 cinidon-ethyl CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.006,3.1531,-.6643;1.7839,-2.1298,-1.1146;-3.4552,2.2474,1.1334;-1.9585,-1.4664,-1.124;5.0173,-.8604,.7148;4.527,-2.8202,-.2842;-2.3212,.571,-.0357;-6.8514,-.7351,.4829;-6.1926,-2.1264,.4576;-5.9154,.3319,1.084;-4.9172,-2.1414,-.4078;-4.5393,.1574,.5352;-4.1042,-.9237,-.1233;-3.4305,1.155,.6196;-2.679,-.7124,-.5183;-1.0463,1.1781,-.1892;.1056,.4149,-.0247;-.9502,2.5362,-.5007;1.3813,.9798,-.1726;.3025,3.1219,-.6287;1.4496,2.3548,-.465;2.6057,.2052,.0433;2.8834,-1.0714,-.2692;4.2111,-1.7016,.036;6.3387,-1.3643,1.0382;7.0678,-.2628,1.7783;-5.8785,.245,2.1773;-6.2754,1.3445,.8788;-5.1713,-2.1604,-1.4751;-4.3202,-3.0407,-.2293;-7.1116,-.444,-.5415;-7.7858,-.7696,1.0487;-5.9314,-2.4171,1.4818;-6.9001,-2.8728,.088;.0168,-.6299,.2272;-1.843,3.1326,-.6233;.3917,4.174,-.8649;3.4264,.7431,.5024;6.2278,-2.2677,1.6426;6.8415,-1.643,.109;8.0733,-.6004,2.043;7.1564,.6308,1.1567;6.5406,.0038,2.697; 0.3201781 0.0807973 0.0685926 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= 690 RedAO= T EigKep= 1.15D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.64D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.72303718486 -2010.72303718459 0.000000000269 -2010.72303718 2 2.004115014764e+03 -9.763071598999e+03 3.231641184106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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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0.34186 0.34524 0.35307 0.35349 0.36274 0.36489 0.36709 0.37113 0.37482 0.37966 0.38619 0.38978 0.39282 0.39822 0.40099 0.40373 0.41126 0.41732 0.42148 0.42614 0.43283 0.44170 0.44935 0.45596 0.46010 0.46109 0.46946 0.47276 0.48060 0.48353 0.49674 0.50345 0.50461 0.51062 0.51316 0.51659 0.52083 0.52463 0.53595 0.54482 0.54948 0.55343 0.55733 0.56172 0.57003 0.57678 0.58492 0.58616 0.59233 0.59472 0.60090 0.60658 0.61005 0.61611 0.61761 0.62056 0.62464 0.62564 0.63665 0.64191 0.64324 0.64798 0.65018 0.65493 0.65832 0.66112 0.66351 0.67121 0.67366 0.67569 0.67851 0.68285 0.68837 0.69495 0.69951 0.70272 0.71049 0.71364 0.71797 0.71920 0.72255 0.72552 0.72651 0.73039 0.74160 0.74193 0.74989 0.75918 0.76364 0.76838 0.77609 0.78669 0.79120 0.80752 0.81641 0.82761 0.83181 0.83667 0.84574 0.85216 0.85595 0.87274 0.87724 0.88295 0.88506 0.89072 0.89648 0.89968 0.90574 0.91484 0.91804 0.92065 0.92750 0.92833 0.93461 0.93902 0.94776 0.95212 0.95323 0.96071 0.96667 0.96830 0.98142 0.99422 0.99840 1.00921 1.01906 1.02180 1.03374 1.04021 1.04935 1.05547 1.05772 1.06741 1.07819 1.08556 1.09322 1.09912 1.10701 1.11014 1.11709 1.12500 1.14316 1.14957 1.15657 1.16988 1.17925 1.18716 1.19923 1.20189 1.21132 1.21633 1.21814 1.23615 1.24018 1.24524 1.25178 1.26284 1.26476 1.27176 1.27819 1.28969 1.29445 1.30197 1.30958 1.32026 1.33782 1.35552 1.36109 1.37265 1.38372 1.38500 1.39124 1.39608 1.42758 1.43164 1.44702 1.46107 1.46858 1.48754 1.49121 1.50099 1.50471 1.50594 1.51713 1.52183 1.52387 1.53266 1.54009 1.54701 1.55520 1.55829 1.56478 1.56704 1.57526 1.58086 1.58727 1.60084 1.60810 1.61269 1.62324 1.62574 1.63569 1.64883 1.64969 1.65263 1.65685 1.66157 1.67232 1.67968 1.68936 1.70271 1.70346 1.71500 1.71886 1.72324 1.72884 1.74342 1.74662 1.75405 1.76424 1.77045 1.77208 1.77281 1.78594 1.79544 1.81811 1.82136 1.82355 1.84251 1.85411 1.85603 1.87287 1.89466 1.89659 1.90193 1.91000 1.91723 1.92818 1.93571 1.94577 1.94966 1.96904 1.97717 1.98491 1.98702 1.98849 2.01443 2.02847 2.04165 2.05673 2.06136 2.07442 2.08404 2.09351 2.09518 2.09839 2.12752 2.14570 2.15302 2.16391 2.18227 2.19267 2.20319 2.20374 2.21191 2.22274 2.22974 2.23171 2.23466 2.25840 2.27150 2.28378 2.29178 2.29854 2.30949 2.32003 2.32966 2.34013 2.35512 2.38150 2.38824 2.41113 2.42519 2.43507 2.44327 2.45620 2.46257 2.47827 2.48448 2.49520 2.50367 2.52404 2.52905 2.54041 2.54148 2.55855 2.56371 2.57277 2.57826 2.58221 2.59912 2.62244 2.63146 2.64823 2.65130 2.65299 2.65452 2.66220 2.66434 2.67675 2.68062 2.70222 2.70748 2.72273 2.72548 2.73799 2.74337 2.75218 2.75738 2.76449 2.76979 2.77321 2.79120 2.79597 2.81240 2.81875 2.82801 2.83229 2.83612 2.84698 2.85321 2.86180 2.86833 2.87282 2.88767 2.90369 2.91080 2.92490 2.92966 2.93383 2.93950 2.94987 2.95976 2.97553 2.98394 2.99090 3.00296 3.01140 3.02839 3.04595 3.07084 3.07791 3.09420 3.15539 3.15910 3.16606 3.18065 3.19467 3.20660 3.21044 3.24042 3.25239 3.27704 3.29274 3.33749 3.36194 3.36800 3.37417 3.37571 3.40001 3.41164 3.44884 3.48255 3.50430 3.53413 3.55134 3.57667 3.59528 3.60809 3.62495 3.66391 3.71642 3.75362 3.75564 3.76936 3.78581 3.80838 3.81082 3.82435 3.83199 3.84116 3.87102 3.94493 3.95436 4.02057 4.04805 4.05993 4.10999 4.11683 4.14122 4.15806 4.18872 4.22106 4.26522 4.28500 4.29303 4.46149 4.46396 4.83170 4.99170 5.01783 5.05726 5.05859 5.07384 5.07793 5.22445 5.27092 5.29368 5.37476 5.66405 5.75496 5.80946 5.85884 9.79398 9.83281 23.51786 23.64591 23.68435 23.81827 23.84407 23.84475 23.85112 23.88951 23.90799 23.91173 23.92748 23.93679 23.95064 23.96708 24.01056 24.07482 24.15482 24.17574 24.19931 25.85428 25.91066 26.20026 26.33686 26.69600 26.70283 35.56191 49.90523 50.00380 50.02554 50.07139 215.79058 215.83352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.503521 0.434070 -0.272829 -0.243095 -0.108358 -0.206476 0.314962 -0.331908 -0.347283 -0.549815 -0.533398 0.400835 0.310167 -0.142623 -0.103855 -0.532721 -0.357843 0.184788 0.478226 -0.386986 0.074738 -1.240401 1.261403 -0.897926 0.035259 -0.534995 0.183593 0.183836 0.184733 0.186470 0.159414 0.155879 0.159946 0.156388 0.148808 0.143217 0.151386 0.205667 0.162306 0.163878 0.149419 0.148727 0.148879 -0.00000 -3.5915 0.8862 1.9071 4.1619 -121.9416 -177.2545 -167.3002 15.1453 9.7215 -10.6861 33.5572 -21.7557 -11.8015 15.1453 9.7215 -10.6861 -0.0901 22.0917 4.2583 -33.3375 -45.2211 53.1693 17.4099 -12.6897 -6.6638 0.1966 -13540.5551 -3511.6091 -780.5750 171.7504 258.4748 158.6225 -69.5382 10.2492 10.7063 -3414.8077 -2712.0957 -727.2926 -129.4294 89.6905 -15.8868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-16T00:00:00.000 0 Wavefunction cinidon-ethyl CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.7230372 RMSD=1.635e-10 Dipole=1.4149772,0.2582047,-0.7824812 Quadrupole=24.4157092,-14.4586621,-9.9570471,-11.8518986,7.9098191,8.2151335 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8819476143 3.2883259928 0.5569949982 0 -1.8066391552 -1.9876886129 1.3394000044 0 3.5329297686 2.0807854944 -1.2291409581 0 1.9531156171 -1.4342511414 1.2762026104 0 -5.0201908221 -0.745621833 -0.5429193915 0 -4.5762423088 -2.6502206244 0.5772113516 0 2.3631063535 0.5171758572 0.055172053 0 6.8489457467 -0.9509469038 -0.4133354033 0 6.1510232984 -2.3179615252 -0.2927009045 0 5.9379185299 0.1017605804 -1.0750334737 0 4.8841519253 -2.239934479 0.5818975909 0 4.5628016144 0.0031759576 -0.5051735444 0 4.1034736283 -1.0200036235 0.2254310845 0 3.4821098232 1.0250489536 -0.6453527321 0 2.6887997239 -0.7422479688 0.6171850564 0 1.1076137068 1.1697411467 0.1790200956 0 -0.0671268586 0.4313675299 0.0734206724 0 1.0532845759 2.547355811 0.4024908277 0 -1.3247555238 1.0414601113 0.1945245282 0 -0.1808873519 3.1762540586 0.5021446167 0 -1.3509672727 2.4339290429 0.3975503711 0 -2.5728001811 0.2904644693 0.0389058226 0 -2.8837036074 -0.9545961647 0.4357467147 0 -4.2317424799 -1.5643579428 0.1826100369 0 -6.3585086035 -1.2306868922 -0.8225306096 0 -7.0631305443 -0.1586328252 -1.626818696 0 5.8878677627 -0.0544691471 -2.1600741126 0 6.3286062158 1.1145954288 -0.9387503945 0 5.1480544001 -2.1972406433 1.6462048363 0 4.2600245454 -3.1311265808 0.4668482202 0 7.1272951674 -0.6019336443 0.5878859299 0 7.7763881608 -1.0491193146 -0.9830906083 0 5.8716167495 -2.6664794482 -1.2937787237 0 6.840499155 -3.059225341 0.1189897857 0 -0.0106722872 -0.6296757831 -0.1108527273 0 1.9639247017 3.1241814466 0.479089456 0 -0.2377005974 4.2436385822 0.6702991521 0 -3.3821995487 0.8213041554 -0.4475959646 0 -6.2793185525 -2.1741387733 -1.367930895 0 -6.8600074754 -1.4340257576 0.1266647056 0 -8.0803658668 -0.4832216218 -1.8610588571 0 -7.1201476564 0.7755382208 -1.0637943872 0 -6.5375607502 0.0326703666 -2.56500445 Gaussian 16 16-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8819,3.2883,.557;-1.8066,-1.9877,1.3394;3.5329,2.0808,-1.2291;1.9531,-1.4343,1.2762;-5.0202,-.7456,-.5429;-4.5762,-2.6502,.5772;2.3631,.5172,.0552;6.8489,-.9509,-.4133;6.151,-2.318,-.2927;5.9379,.1018,-1.075;4.8842,-2.2399,.5819;4.5628,.0032,-.5052;4.1035,-1.02,.2254;3.4821,1.025,-.6454;2.6888,-.7422,.6172;1.1076,1.1697,.179;-.0671,.4314,.0734;1.0533,2.5474,.4025;-1.3248,1.0415,.1945;-.1809,3.1763,.5021;-1.351,2.4339,.3976;-2.5728,.2905,.0389;-2.8837,-.9546,.4357;-4.2317,-1.5644,.1826;-6.3585,-1.2307,-.8225;-7.0631,-.1586,-1.6268;5.8879,-.0545,-2.1601;6.3286,1.1146,-.9387;5.1481,-2.1972,1.6462;4.26,-3.1311,.4668;7.1273,-.6019,.5879;7.7764,-1.0491,-.9831;5.8716,-2.6665,-1.2938;6.8405,-3.0592,.119;-.0107,-.6297,-.1109;1.9639,3.1242,.4791;-.2377,4.2436,.6703;-3.3822,.8213,-.4476;-6.2793,-2.1741,-1.3679;-6.86,-1.434,.1267;-8.0804,-.4832,-1.8611;-7.1201,.7755,-1.0638;-6.5376,.0327,-2.565; oldchk=opt-b3lyp-pople.chk #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 cinidon-ethyl CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 716 A 690 A 690 1106 716 102 102 2516.6396986454 43 43 43 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 -0.0473357006 0.000000 5.441027 0.000000 6.767502 7.187550 0.000000 6.796899 3.800795 4.596525 0.000000 4.696236 3.925910 9.034121 7.239504 0.000000 6.175547 2.947979 9.560544 6.678300 2.253726 0.000000 5.953292 5.030941 2.337268 2.338178 7.514350 7.645880 0.000000 10.658483 8.891910 4.566498 5.201661 11.871620 11.593258 4.743168 0.000000 10.665224 8.130020 5.203874 4.567804 11.284099 10.767607 4.744190 1.539603 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12.063302 11.289899 11.051075 10.250057 9.790432 8.201908 6.999054 8.529396 5.983811 7.726372 6.437665 4.750382 4.830101 3.926408 2.159710 1.092251 12.432330 13.013590 12.619841 11.652879 14.038224 14.441671 12.762802 13.990573 7.004415 9.544590 8.239398 3.880936 2.523823 3.082248 1.772549 1.773384 0.000000 C19H17Cl2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.006,3.1531,-.6643;1.7839,-2.1298,-1.1146;-3.4552,2.2474,1.1334;-1.9585,-1.4664,-1.124;5.0173,-.8604,.7148;4.527,-2.8202,-.2842;-2.3212,.571,-.0357;-6.8514,-.7351,.4829;-6.1926,-2.1264,.4576;-5.9154,.3319,1.084;-4.9172,-2.1414,-.4078;-4.5393,.1574,.5352;-4.1042,-.9237,-.1233;-3.4305,1.155,.6196;-2.679,-.7124,-.5183;-1.0463,1.1781,-.1892;.1056,.4149,-.0247;-.9502,2.5362,-.5007;1.3813,.9798,-.1726;.3025,3.1219,-.6287;1.4496,2.3548,-.465;2.6057,.2052,.0433;2.8834,-1.0714,-.2692;4.2111,-1.7016,.036;6.3387,-1.3643,1.0382;7.0678,-.2628,1.7783;-5.8785,.245,2.1773;-6.2754,1.3445,.8788;-5.1713,-2.1604,-1.4751;-4.3202,-3.0407,-.2293;-7.1116,-.444,-.5415;-7.7858,-.7696,1.0487;-5.9314,-2.4171,1.4818;-6.9001,-2.8728,.088;.0168,-.6299,.2272;-1.843,3.1326,-.6233;.3917,4.174,-.8649;3.4264,.7431,.5024;6.2278,-2.2677,1.6426;6.8415,-1.643,.109;8.0733,-.6004,2.043;7.1564,.6308,1.1567;6.5406,.0038,2.697; 0.3201781 0.0807973 0.0685926 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= 690 RedAO= T EigKep= 1.15D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.64D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.72303718486 -2010.72303718513 -0.000000000271 -2010.72303719 2 2.004115014764e+03 -9.763071599000e+03 3.231641184105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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 3.1588 392.50 0.0001 0.000 101 103 -0.17464 102 103 0.67797 -2010.60695188 2 Singlet-A 3.5675 347.54 0.0001 0.000 100 103 -0.10633 101 103 0.66825 102 103 0.17847 3 Singlet-A 3.6350 341.08 0.0002 0.000 99 103 -0.12354 100 103 0.67954 101 103 0.11271 4 Singlet-A 3.9267 315.75 0.0898 0.000 101 104 -0.26627 102 104 0.63401 102 105 0.11836 5 Singlet-A 4.2761 289.95 0.0006 0.000 95 103 0.29214 96 103 0.52791 97 103 -0.19622 98 103 -0.18801 99 103 0.17576 6 Singlet-A 4.3050 288.00 0.3796 0.000 101 104 0.62879 102 104 0.28236 7 Singlet-A 4.5097 274.93 0.0263 0.000 95 103 0.22111 96 103 0.18294 98 103 0.48842 99 103 -0.36488 100 103 -0.11235 8 Singlet-A 4.5409 273.04 0.0036 0.000 98 104 0.34826 99 104 0.56764 99 106 0.10864 100 104 0.11820 9 Singlet-A 4.7598 260.48 0.0028 0.000 98 103 0.41709 99 103 0.54847 10 Singlet-A 4.8802 254.06 0.0190 0.000 93 103 0.13472 96 103 0.19619 97 103 0.62919 102 105 -0.11395 PT16101.100S 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-0.01713 -0.01242 -0.00109 0.00067 0.01041 0.01134 0.01201 0.01721 0.01965 0.02892 0.03027 0.03496 0.03646 0.03795 0.04325 0.04371 0.04410 0.04526 0.04869 0.05605 0.05994 0.06554 0.06704 0.06745 0.07042 0.07374 0.07889 0.08195 0.08297 0.08481 0.08681 0.08840 0.09225 0.09543 0.09989 0.10035 0.10167 0.10851 0.11272 0.11346 0.11925 0.12311 0.12742 0.12930 0.13397 0.13639 0.13800 0.14420 0.14543 0.14826 0.14999 0.15239 0.15405 0.15705 0.15858 0.16029 0.16637 0.16846 0.16986 0.17096 0.17243 0.17464 0.17875 0.18039 0.18301 0.18520 0.18858 0.18986 0.19416 0.19657 0.20021 0.20080 0.20434 0.20508 0.20753 0.20803 0.20939 0.21177 0.21750 0.21998 0.22094 0.22291 0.22747 0.22881 0.23211 0.23372 0.23553 0.23923 0.24208 0.24355 0.24647 0.24790 0.25253 0.25300 0.25512 0.26194 0.26212 0.26401 0.26580 0.26777 0.27251 0.27436 0.27601 0.27852 0.28215 0.28414 0.28929 0.28993 0.29355 0.29648 0.29812 0.30244 0.30383 0.30570 0.31128 0.31680 0.31808 0.32249 0.33094 0.33175 0.33356 0.33523 0.33805 0.34186 0.34524 0.35307 0.35349 0.36274 0.36489 0.36709 0.37113 0.37482 0.37966 0.38619 0.38978 0.39282 0.39822 0.40099 0.40373 0.41126 0.41732 0.42148 0.42614 0.43283 0.44170 0.44935 0.45596 0.46010 0.46109 0.46946 0.47276 0.48060 0.48353 0.49674 0.50345 0.50461 0.51062 0.51316 0.51659 0.52083 0.52463 0.53595 0.54482 0.54948 0.55343 0.55733 0.56172 0.57003 0.57678 0.58492 0.58616 0.59233 0.59472 0.60090 0.60658 0.61005 0.61611 0.61761 0.62056 0.62464 0.62564 0.63665 0.64191 0.64324 0.64798 0.65018 0.65493 0.65832 0.66112 0.66351 0.67121 0.67366 0.67569 0.67851 0.68285 0.68837 0.69495 0.69951 0.70272 0.71049 0.71364 0.71797 0.71920 0.72255 0.72552 0.72651 0.73039 0.74160 0.74193 0.74989 0.75918 0.76364 0.76838 0.77609 0.78669 0.79120 0.80752 0.81641 0.82761 0.83181 0.83667 0.84574 0.85216 0.85595 0.87274 0.87724 0.88295 0.88506 0.89072 0.89648 0.89968 0.90574 0.91484 0.91804 0.92065 0.92750 0.92833 0.93461 0.93902 0.94776 0.95212 0.95323 0.96071 0.96667 0.96830 0.98142 0.99422 0.99840 1.00921 1.01906 1.02180 1.03374 1.04021 1.04935 1.05547 1.05772 1.06741 1.07819 1.08556 1.09322 1.09912 1.10701 1.11014 1.11709 1.12500 1.14316 1.14957 1.15657 1.16988 1.17925 1.18716 1.19923 1.20189 1.21132 1.21633 1.21814 1.23615 1.24018 1.24524 1.25178 1.26284 1.26476 1.27176 1.27819 1.28969 1.29445 1.30197 1.30958 1.32026 1.33782 1.35552 1.36109 1.37265 1.38372 1.38500 1.39124 1.39608 1.42758 1.43164 1.44702 1.46107 1.46858 1.48754 1.49121 1.50099 1.50471 1.50594 1.51713 1.52183 1.52387 1.53266 1.54009 1.54701 1.55520 1.55829 1.56478 1.56704 1.57526 1.58086 1.58727 1.60084 1.60810 1.61269 1.62324 1.62574 1.63569 1.64883 1.64969 1.65263 1.65685 1.66157 1.67232 1.67968 1.68936 1.70271 1.70346 1.71500 1.71886 1.72324 1.72884 1.74342 1.74662 1.75405 1.76424 1.77045 1.77208 1.77281 1.78594 1.79544 1.81811 1.82136 1.82355 1.84251 1.85411 1.85603 1.87287 1.89466 1.89659 1.90193 1.91000 1.91723 1.92818 1.93571 1.94577 1.94966 1.96904 1.97717 1.98491 1.98702 1.98849 2.01443 2.02847 2.04165 2.05673 2.06136 2.07442 2.08404 2.09351 2.09518 2.09839 2.12752 2.14570 2.15302 2.16391 2.18227 2.19267 2.20319 2.20374 2.21191 2.22274 2.22974 2.23171 2.23466 2.25840 2.27150 2.28378 2.29178 2.29854 2.30949 2.32003 2.32966 2.34013 2.35512 2.38150 2.38824 2.41113 2.42519 2.43507 2.44327 2.45620 2.46257 2.47827 2.48448 2.49520 2.50367 2.52404 2.52905 2.54041 2.54148 2.55855 2.56371 2.57277 2.57826 2.58221 2.59912 2.62244 2.63146 2.64823 2.65130 2.65299 2.65452 2.66220 2.66434 2.67675 2.68062 2.70222 2.70748 2.72273 2.72548 2.73799 2.74337 2.75218 2.75738 2.76449 2.76979 2.77321 2.79120 2.79597 2.81240 2.81875 2.82801 2.83229 2.83612 2.84698 2.85321 2.86180 2.86833 2.87282 2.88767 2.90369 2.91080 2.92490 2.92966 2.93383 2.93950 2.94987 2.95976 2.97553 2.98394 2.99090 3.00296 3.01140 3.02839 3.04595 3.07084 3.07791 3.09420 3.15539 3.15910 3.16606 3.18065 3.19467 3.20660 3.21044 3.24042 3.25239 3.27704 3.29274 3.33749 3.36194 3.36800 3.37417 3.37571 3.40001 3.41164 3.44884 3.48255 3.50430 3.53413 3.55134 3.57667 3.59528 3.60809 3.62495 3.66391 3.71642 3.75362 3.75564 3.76936 3.78581 3.80838 3.81082 3.82435 3.83199 3.84116 3.87102 3.94493 3.95436 4.02057 4.04805 4.05993 4.10999 4.11683 4.14122 4.15806 4.18872 4.22106 4.26522 4.28500 4.29303 4.46149 4.46396 4.83170 4.99170 5.01783 5.05726 5.05859 5.07384 5.07793 5.22445 5.27092 5.29368 5.37476 5.66405 5.75496 5.80946 5.85884 9.79398 9.83281 23.51786 23.64591 23.68435 23.81827 23.84407 23.84475 23.85112 23.88951 23.90799 23.91173 23.92748 23.93679 23.95064 23.96708 24.01056 24.07482 24.15482 24.17574 24.19931 25.85428 25.91066 26.20026 26.33686 26.69600 26.70283 35.56191 49.90523 50.00380 50.02554 50.07139 215.79058 215.83352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.503521 0.434070 -0.272829 -0.243095 -0.108358 -0.206476 0.314962 -0.331908 -0.347283 -0.549815 -0.533398 0.400835 0.310167 -0.142623 -0.103855 -0.532721 -0.357843 0.184788 0.478226 -0.386986 0.074738 -1.240401 1.261403 -0.897926 0.035259 -0.534995 0.183593 0.183836 0.184733 0.186470 0.159414 0.155879 0.159946 0.156388 0.148808 0.143217 0.151386 0.205667 0.162306 0.163878 0.149419 0.148727 0.148879 -0.00000 -3.5915 0.8862 1.9071 4.1619 -121.9416 -177.2545 -167.3002 15.1453 9.7215 -10.6861 33.5572 -21.7557 -11.8015 15.1453 9.7215 -10.6861 -0.0901 22.0917 4.2583 -33.3375 -45.2211 53.1693 17.4099 -12.6897 -6.6638 0.1966 -13540.5551 -3511.6091 -780.5750 171.7504 258.4748 158.6225 -69.5382 10.2492 10.7063 -3414.8077 -2712.0957 -727.2926 -129.4294 89.6905 -15.8868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-16T00:00:00.000 0 Electronic spectrum cinidon-ethylCONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.7230372 RMSD=1.548e-10 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8819476143 3.2883259928 0.5569949982 0 -1.8066391552 -1.9876886129 1.3394000044 0 3.5329297686 2.0807854944 -1.2291409581 0 1.9531156171 -1.4342511414 1.2762026104 0 -5.0201908221 -0.745621833 -0.5429193915 0 -4.5762423088 -2.6502206244 0.5772113516 0 2.3631063535 0.5171758572 0.055172053 0 6.8489457467 -0.9509469038 -0.4133354033 0 6.1510232984 -2.3179615252 -0.2927009045 0 5.9379185299 0.1017605804 -1.0750334737 0 4.8841519253 -2.239934479 0.5818975909 0 4.5628016144 0.0031759576 -0.5051735444 0 4.1034736283 -1.0200036235 0.2254310845 0 3.4821098232 1.0250489536 -0.6453527321 0 2.6887997239 -0.7422479688 0.6171850564 0 1.1076137068 1.1697411467 0.1790200956 0 -0.0671268586 0.4313675299 0.0734206724 0 1.0532845759 2.547355811 0.4024908277 0 -1.3247555238 1.0414601113 0.1945245282 0 -0.1808873519 3.1762540586 0.5021446167 0 -1.3509672727 2.4339290429 0.3975503711 0 -2.5728001811 0.2904644693 0.0389058226 0 -2.8837036074 -0.9545961647 0.4357467147 0 -4.2317424799 -1.5643579428 0.1826100369 0 -6.3585086035 -1.2306868922 -0.8225306096 0 -7.0631305443 -0.1586328252 -1.626818696 0 5.8878677627 -0.0544691471 -2.1600741126 0 6.3286062158 1.1145954288 -0.9387503945 0 5.1480544001 -2.1972406433 1.6462048363 0 4.2600245454 -3.1311265808 0.4668482202 0 7.1272951674 -0.6019336443 0.5878859299 0 7.7763881608 -1.0491193146 -0.9830906083 0 5.8716167495 -2.6664794482 -1.2937787237 0 6.840499155 -3.059225341 0.1189897857 0 -0.0106722872 -0.6296757831 -0.1108527273 0 1.9639247017 3.1241814466 0.479089456 0 -0.2377005974 4.2436385822 0.6702991521 0 -3.3821995487 0.8213041554 -0.4475959646 0 -6.2793185525 -2.1741387733 -1.367930895 0 -6.8600074754 -1.4340257576 0.1266647056 0 -8.0803658668 -0.4832216218 -1.8610588571 0 -7.1201476564 0.7755382208 -1.0637943872 0 -6.5375607502 0.0326703666 -2.56500445 Gaussian 16 16-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8819,3.2883,.557;-1.8066,-1.9877,1.3394;3.5329,2.0808,-1.2291;1.9531,-1.4343,1.2762;-5.0202,-.7456,-.5429;-4.5762,-2.6502,.5772;2.3631,.5172,.0552;6.8489,-.9509,-.4133;6.151,-2.318,-.2927;5.9379,.1018,-1.075;4.8842,-2.2399,.5819;4.5628,.0032,-.5052;4.1035,-1.02,.2254;3.4821,1.025,-.6454;2.6888,-.7422,.6172;1.1076,1.1697,.179;-.0671,.4314,.0734;1.0533,2.5474,.4025;-1.3248,1.0415,.1945;-.1809,3.1763,.5021;-1.351,2.4339,.3976;-2.5728,.2905,.0389;-2.8837,-.9546,.4357;-4.2317,-1.5644,.1826;-6.3585,-1.2307,-.8225;-7.0631,-.1586,-1.6268;5.8879,-.0545,-2.1601;6.3286,1.1146,-.9387;5.1481,-2.1972,1.6462;4.26,-3.1311,.4668;7.1273,-.6019,.5879;7.7764,-1.0491,-.9831;5.8716,-2.6665,-1.2938;6.8405,-3.0592,.119;-.0107,-.6297,-.1109;1.9639,3.1242,.4791;-.2377,4.2436,.6703;-3.3822,.8213,-.4476;-6.2793,-2.1741,-1.3679;-6.86,-1.434,.1267;-8.0804,-.4832,-1.8611;-7.1201,.7755,-1.0638;-6.5376,.0327,-2.565; oldchk=opt-b3lyp-pople.chk #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 cinidon-ethyl CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1339 A 1183 A 1183 1729 1339 102 102 2516.6396986454 43 43 43 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 -0.0473357006 0.000000 5.441027 0.000000 6.767502 7.187550 0.000000 6.796899 3.800795 4.596525 0.000000 4.696236 3.925910 9.034121 7.239504 0.000000 6.175547 2.947979 9.560544 6.678300 2.253726 0.000000 5.953292 5.030941 2.337268 2.338178 7.514350 7.645880 0.000000 10.658483 8.891910 4.566498 5.201661 11.871620 11.593258 4.743168 0.000000 10.665224 8.130020 5.203874 4.567804 11.284099 10.767607 4.744190 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12.564329 12.063302 11.289899 11.051075 10.250057 9.790432 8.201908 6.999054 8.529396 5.983811 7.726372 6.437665 4.750382 4.830101 3.926408 2.159710 1.092251 12.432330 13.013590 12.619841 11.652879 14.038224 14.441671 12.762802 13.990573 7.004415 9.544590 8.239398 3.880936 2.523823 3.082248 1.772549 1.773384 0.000000 C19H17Cl2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.006,3.1531,-.6643;1.7839,-2.1298,-1.1146;-3.4552,2.2474,1.1334;-1.9585,-1.4664,-1.124;5.0173,-.8604,.7148;4.527,-2.8202,-.2842;-2.3212,.571,-.0357;-6.8514,-.7351,.4829;-6.1926,-2.1264,.4576;-5.9154,.3319,1.084;-4.9172,-2.1414,-.4078;-4.5393,.1574,.5352;-4.1042,-.9237,-.1233;-3.4305,1.155,.6196;-2.679,-.7124,-.5183;-1.0463,1.1781,-.1892;.1056,.4149,-.0247;-.9502,2.5362,-.5007;1.3813,.9798,-.1726;.3025,3.1219,-.6287;1.4496,2.3548,-.465;2.6057,.2052,.0433;2.8834,-1.0714,-.2692;4.2111,-1.7016,.036;6.3387,-1.3643,1.0382;7.0678,-.2628,1.7783;-5.8785,.245,2.1773;-6.2754,1.3445,.8788;-5.1713,-2.1604,-1.4751;-4.3202,-3.0407,-.2293;-7.1116,-.444,-.5415;-7.7858,-.7696,1.0487;-5.9314,-2.4171,1.4818;-6.9001,-2.8728,.088;.0168,-.6299,.2272;-1.843,3.1326,-.6233;.3917,4.174,-.8649;3.4264,.7431,.5024;6.2278,-2.2677,1.6426;6.8415,-1.643,.109;8.0733,-.6004,2.043;7.1564,.6308,1.1567;6.5406,.0038,2.697; 0.3201781 0.0807973 0.0685926 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= 1183 RedAO= T EigKep= 1.18D-06 NBF= 1183 NBsUse= 1177 1.00D-06 EigRej= 8.41D-07 NBFU= 1177 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= 1286 1286 1286 1286 1286 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.72739142156 -2010.80755822932 -0.080166807758 -2010.80726105942 0.000297169892 -2010.80806696405 -0.000805904623 -2010.80812753220 -0.000060568153 -2010.80813392172 -0.000006389524 -2010.80813562305 -0.000001701326 -2010.80813569926 -0.000000076213 -2010.80813571560 -0.000000016339 -2010.80813571628 -0.000000000679 -2010.80813571632 -0.000000000034 -2010.80813571643 -0.000000000112 -2010.80813572 12 2.003741162366e+03 -9.763242969897e+03 3.232101308870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546138608 LenY= 7544344348 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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0.74364 0.74551 0.74617 0.75051 0.75679 0.76097 0.76998 0.77597 0.77661 0.78364 0.78417 0.78552 0.79103 0.79419 0.79890 0.80595 0.80914 0.81382 0.81547 0.81896 0.83034 0.83248 0.83638 0.84165 0.84573 0.85459 0.86062 0.86224 0.86440 0.87634 0.88100 0.88495 0.89314 0.89568 0.89713 0.90089 0.90441 0.91719 0.92190 0.92657 0.93154 0.93646 0.94187 0.94566 0.95007 0.95627 0.95904 0.96385 0.97343 0.97607 0.98478 0.98695 0.99818 1.00092 1.00406 1.00661 1.01368 1.02266 1.02838 1.03393 1.03542 1.04346 1.05181 1.05765 1.06316 1.06573 1.06663 1.07305 1.08023 1.08256 1.08521 1.09004 1.09608 1.10208 1.10436 1.10596 1.11420 1.11809 1.12103 1.12286 1.12983 1.13517 1.13778 1.14135 1.14471 1.14823 1.14904 1.15589 1.15796 1.16008 1.16527 1.16712 1.17101 1.17719 1.17782 1.18563 1.19031 1.19305 1.19467 1.19578 1.20079 1.20495 1.20852 1.21245 1.21929 1.22382 1.22461 1.22893 1.23189 1.23826 1.24695 1.24801 1.25349 1.25623 1.25763 1.25919 1.26215 1.26689 1.27074 1.27482 1.28112 1.28142 1.28306 1.29447 1.29672 1.30462 1.30801 1.31003 1.31388 1.31605 1.32215 1.32704 1.33163 1.33678 1.34122 1.34429 1.34923 1.35284 1.35616 1.36625 1.36685 1.37080 1.37159 1.37404 1.38021 1.38373 1.38840 1.39047 1.39321 1.40046 1.40409 1.40593 1.40805 1.41254 1.42086 1.42387 1.42415 1.43403 1.43759 1.44597 1.44799 1.45233 1.45719 1.46114 1.46345 1.46946 1.47973 1.48062 1.48857 1.48963 1.49484 1.49876 1.50482 1.50547 1.51045 1.51920 1.52844 1.53399 1.53463 1.53923 1.54577 1.54865 1.55074 1.55748 1.56366 1.56813 1.57644 1.58665 1.59075 1.59484 1.59960 1.61300 1.61740 1.62022 1.62490 1.62892 1.63858 1.64716 1.65383 1.65618 1.66002 1.66782 1.67024 1.68169 1.68857 1.69698 1.70284 1.71775 1.71956 1.72375 1.72928 1.74420 1.74897 1.75773 1.76290 1.77344 1.78485 1.78698 1.79098 1.79287 1.80088 1.80874 1.82551 1.84023 1.84954 1.85307 1.85892 1.87737 1.88756 1.88982 1.90046 1.90810 1.91678 1.92164 1.92624 1.93163 1.93287 1.93777 1.94056 1.94963 1.96337 1.97144 1.98514 1.98671 1.99255 2.00577 2.00777 2.01677 2.02089 2.02763 2.03938 2.04579 2.05982 2.06435 2.07272 2.08102 2.08899 2.09055 2.09776 2.10781 2.11526 2.11948 2.12664 2.13306 2.14059 2.14621 2.15187 2.15691 2.16360 2.16927 2.17687 2.18263 2.18849 2.19318 2.20033 2.20556 2.21213 2.22114 2.22366 2.23332 2.23775 2.24489 2.25653 2.26045 2.26200 2.27017 2.27252 2.28315 2.28792 2.29098 2.29258 2.30165 2.31459 2.32426 2.33528 2.33715 2.34435 2.35438 2.37180 2.38713 2.39388 2.40513 2.41122 2.42232 2.42659 2.43373 2.44125 2.46329 2.48079 2.49320 2.51020 2.52695 2.53311 2.54420 2.56544 2.59027 2.60007 2.60806 2.60986 2.61336 2.62828 2.65289 2.66245 2.66495 2.67440 2.69971 2.70925 2.71536 2.72757 2.73518 2.74231 2.75704 2.76830 2.77241 2.77695 2.79248 2.79968 2.80053 2.80914 2.82402 2.82712 2.83332 2.84157 2.84425 2.85402 2.85860 2.86076 2.86802 2.87348 2.87953 2.88014 2.89772 2.90239 2.90489 2.90782 2.91083 2.91578 2.91961 2.92270 2.92789 2.94144 2.95387 2.95780 2.96423 2.97250 2.97648 2.97930 2.98590 2.99256 2.99303 3.00110 3.00898 3.01518 3.01929 3.02928 3.03499 3.04328 3.05151 3.05638 3.06454 3.07492 3.08124 3.08863 3.09478 3.09752 3.11172 3.11973 3.13340 3.13875 3.15206 3.15763 3.16588 3.17542 3.17975 3.18241 3.18752 3.19337 3.19721 3.20154 3.20572 3.21224 3.21437 3.22379 3.22788 3.23308 3.24206 3.24740 3.25022 3.25708 3.26461 3.28022 3.28276 3.28722 3.30357 3.30728 3.31003 3.31365 3.31561 3.32152 3.32533 3.33750 3.34365 3.34815 3.35334 3.36799 3.37878 3.37976 3.38906 3.39755 3.40629 3.41968 3.42539 3.42913 3.43239 3.44016 3.45178 3.46851 3.47464 3.47976 3.49383 3.49921 3.50528 3.51897 3.52476 3.52674 3.53910 3.54703 3.55653 3.56448 3.57726 3.57882 3.58037 3.60046 3.60309 3.61363 3.62948 3.63096 3.63306 3.64105 3.66711 3.66971 3.67957 3.69671 3.70201 3.71785 3.71885 3.73058 3.73599 3.74966 3.75486 3.76510 3.78093 3.78761 3.79247 3.79508 3.81220 3.82756 3.83824 3.84697 3.85983 3.87729 3.88142 3.88364 3.88888 3.91284 3.91310 3.91755 3.92278 3.92724 3.94623 3.95587 3.99182 4.00121 4.00237 4.02048 4.03826 4.04314 4.06175 4.06382 4.06617 4.07342 4.07919 4.08683 4.09839 4.11543 4.11702 4.13399 4.14059 4.14517 4.15403 4.17527 4.19297 4.20186 4.20768 4.22625 4.23731 4.24008 4.24923 4.26625 4.27284 4.27533 4.28538 4.30120 4.30689 4.31264 4.31373 4.31923 4.33380 4.34045 4.34696 4.35298 4.36088 4.36997 4.37948 4.38853 4.39238 4.39557 4.40452 4.41329 4.43057 4.43959 4.45590 4.46970 4.47352 4.47669 4.48764 4.49220 4.50553 4.52171 4.52516 4.53292 4.55664 4.58025 4.58792 4.59144 4.59971 4.60617 4.60887 4.62751 4.63543 4.63627 4.65176 4.66379 4.66982 4.67467 4.69817 4.69904 4.70493 4.71603 4.72010 4.73242 4.74652 4.76195 4.76404 4.77729 4.78393 4.78482 4.81160 4.84535 4.87018 4.87641 4.88976 4.89170 4.93687 4.97733 4.98870 5.01792 5.06878 5.07477 5.10661 5.11211 5.11622 5.12438 5.13471 5.14383 5.15519 5.16813 5.18084 5.19899 5.21161 5.21635 5.22006 5.22445 5.24531 5.25586 5.27178 5.27952 5.29281 5.32645 5.34370 5.36099 5.38214 5.38700 5.39876 5.45121 5.45936 5.47171 5.49122 5.51970 5.52104 5.53654 5.54213 5.54371 5.56605 5.57936 5.58820 5.61216 5.61650 5.62440 5.63110 5.63908 5.66611 5.70551 5.71789 5.73151 5.73593 5.76971 5.77891 5.78343 5.79380 5.80144 5.81752 5.83249 5.84972 5.85794 5.86388 5.87114 5.90528 5.91934 5.95029 5.99076 6.00545 6.04548 6.06948 6.10679 6.16772 6.24486 6.29175 6.33771 6.34416 6.35550 6.38994 6.46361 6.56190 6.71408 6.76745 6.82320 6.94694 6.99954 7.03675 7.09604 7.10013 7.11155 7.14526 7.15032 7.16281 7.17165 7.18130 7.18307 7.19325 7.19745 7.21514 7.21780 7.21904 7.26864 7.29321 7.30159 7.30905 7.31940 7.33280 7.34591 7.35226 7.37423 7.37469 7.37898 7.39230 7.41159 7.42043 7.42695 7.44005 7.44856 7.44926 7.47118 7.48931 7.51357 7.52722 7.53560 7.54970 7.56923 7.58732 7.59694 7.63863 7.64136 7.64447 7.65661 7.66215 7.68851 7.71586 7.72562 7.74856 7.76123 7.76861 7.79023 7.82286 7.82559 7.85654 7.87869 7.89076 7.89152 7.90742 7.92104 7.93758 7.94752 7.96445 7.97930 7.98695 8.01378 8.03151 8.06874 8.07430 8.12309 8.12695 8.15294 8.15773 8.21872 8.25930 8.28319 8.29562 8.31401 8.33370 8.33593 8.39012 8.43668 8.44486 8.47450 8.49658 8.50040 8.52747 8.56837 8.58600 8.68988 8.71721 8.84532 9.09416 9.36058 10.06964 10.11834 10.53549 10.61254 10.87517 11.36134 11.52578 14.37576 14.38952 14.40052 14.41954 14.45397 14.45820 14.47420 14.48519 14.51922 14.67645 14.68574 14.69139 14.79470 14.84715 14.86652 14.95440 15.06043 15.07987 15.08632 15.22095 24.04587 24.20062 24.24866 24.35826 24.43674 24.44780 24.49959 24.52729 24.60995 24.92071 24.99538 25.08963 25.12425 25.19880 25.32729 25.40677 25.65939 25.75413 25.78043 26.10681 26.14218 26.99564 27.05560 28.29885 28.37943 36.10224 50.22060 50.45921 50.47290 50.49412 216.08615 216.14496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.336535 -0.467640 -0.766122 -0.731229 -0.549350 -0.691198 -0.900079 -0.343162 -0.342209 0.110768 0.093410 -0.057419 -0.109993 0.582046 0.535955 0.571680 -0.579663 -0.004652 0.662445 -0.165158 0.376986 -0.188243 0.715366 0.200507 0.189930 -0.486663 0.170290 0.148472 0.170722 0.149545 0.169762 0.133032 0.169847 0.133497 0.169656 0.144859 0.146137 0.212122 0.157294 0.156482 0.148381 0.150427 0.149696 -0.00000 -3.6164 0.8751 1.8731 4.1657 -122.4320 -176.7751 -166.5682 15.2033 9.5064 -10.4030 32.8265 -21.5167 -11.3098 15.2033 9.5064 -10.4030 -4.0971 20.8102 3.7631 -32.6093 -43.4749 51.8804 17.6240 -12.4416 -6.5848 0.8361 -13573.0670 -3502.0983 -777.9653 180.0042 253.2398 153.1429 -66.0228 8.9357 10.9512 -3410.8945 -2707.1298 -724.5245 -125.5510 86.0470 -15.9760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-16T00:00:00.000 0 Single Point cinidon-ethyl CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.8081357 RMSD=4.434e-09 Dipole=1.4248008,0.2544249,-0.7689275 Quadrupole=23.867427,-14.3047839,-9.5626431,-11.8864983,7.7547494,8.023455 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8819476143 3.2883259928 0.5569949982 0 -1.8066391552 -1.9876886129 1.3394000044 0 3.5329297686 2.0807854944 -1.2291409581 0 1.9531156171 -1.4342511414 1.2762026104 0 -5.0201908221 -0.745621833 -0.5429193915 0 -4.5762423088 -2.6502206244 0.5772113516 0 2.3631063535 0.5171758572 0.055172053 0 6.8489457467 -0.9509469038 -0.4133354033 0 6.1510232984 -2.3179615252 -0.2927009045 0 5.9379185299 0.1017605804 -1.0750334737 0 4.8841519253 -2.239934479 0.5818975909 0 4.5628016144 0.0031759576 -0.5051735444 0 4.1034736283 -1.0200036235 0.2254310845 0 3.4821098232 1.0250489536 -0.6453527321 0 2.6887997239 -0.7422479688 0.6171850564 0 1.1076137068 1.1697411467 0.1790200956 0 -0.0671268586 0.4313675299 0.0734206724 0 1.0532845759 2.547355811 0.4024908277 0 -1.3247555238 1.0414601113 0.1945245282 0 -0.1808873519 3.1762540586 0.5021446167 0 -1.3509672727 2.4339290429 0.3975503711 0 -2.5728001811 0.2904644693 0.0389058226 0 -2.8837036074 -0.9545961647 0.4357467147 0 -4.2317424799 -1.5643579428 0.1826100369 0 -6.3585086035 -1.2306868922 -0.8225306096 0 -7.0631305443 -0.1586328252 -1.626818696 0 5.8878677627 -0.0544691471 -2.1600741126 0 6.3286062158 1.1145954288 -0.9387503945 0 5.1480544001 -2.1972406433 1.6462048363 0 4.2600245454 -3.1311265808 0.4668482202 0 7.1272951674 -0.6019336443 0.5878859299 0 7.7763881608 -1.0491193146 -0.9830906083 0 5.8716167495 -2.6664794482 -1.2937787237 0 6.840499155 -3.059225341 0.1189897857 0 -0.0106722872 -0.6296757831 -0.1108527273 0 1.9639247017 3.1241814466 0.479089456 0 -0.2377005974 4.2436385822 0.6702991521 0 -3.3821995487 0.8213041554 -0.4475959646 0 -6.2793185525 -2.1741387733 -1.367930895 0 -6.8600074754 -1.4340257576 0.1266647056 0 -8.0803658668 -0.4832216218 -1.8610588571 0 -7.1201476564 0.7755382208 -1.0637943872 0 -6.5375607502 0.0326703666 -2.56500445