Gaussian 16 GINC-DEPAZ06 APULGAR Optimization chlozolinate CONF13 gas EM64L-G16RevC.01 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 85 85 544 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H11Cl2NO5)] C1[X(C13H11Cl2NO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 321.0487999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4372,-.9534,2.0121;3.0174,.8486,-2.8334;-2.3833,-.8553,1.4974;-2.9227,-.2105,-1.1187;-1.0353,2.1171,.2844;-4.6693,.8496,-.1916;-.6365,-2.254,1.4865;-.4387,-.0561,.7966;-2.6532,.4827,1.0947;-1.2933,1.0135,.663;-3.2648,1.2845,2.2185;-3.5607,.4104,-.1413;-1.1039,-1.1842,1.2788;.92,-.0578,.4113;1.2517,.3496,-.8717;1.89,-.4602,1.3155;-3.6129,-.4051,-2.3633;3.2133,-.4549,.9083;2.5851,.3522,-1.2415;3.5793,-.0485,-.3642;-2.6503,-1.0684,-3.3171;-2.6107,1.2813,3.0895;-3.4105,2.3151,1.902;-4.2311,.8745,2.5043;.4875,.6524,-1.5726;1.6247,-.775,2.3141;-4.4958,-1.0241,-2.1922;-3.9522,.56,-2.7446;4.6167,-.0458,-.6656;-3.1454,-1.2346,-4.2732;-1.7754,-.4452,-3.5006;-2.3143,-2.0343,-2.9418; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711045/Gau-3132.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711045/" chk=/home/apulgar/almacen/pesticidas/E2-E3/chlozolinate/gaussian/gas/CONF13/opt #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 chlozolinate CONF13 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7219 1.7226 1.4232 1.3389 1.3221 1.4363 1.1949 1.1935 1.1857 1.3755 1.3956 1.4123 1.5223 1.5099 1.535 1.0893 1.088 1.0879 1.3864 1.3858 1.3838 1.0802 1.3845 1.0801 1.5087 1.0918 1.0917 1.3851 1.3851 1.0804 1.0895 1.0898 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 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 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.4699 118.1849 111.4691 124.8985 123.4941 103.8025 111.4388 107.1948 112.8159 108.4324 112.6362 127.9339 127.2111 104.8535 110.5071 109.922 110.8034 108.4098 108.7983 108.334 126.147 109.3999 124.4528 124.7301 108.2563 127.0051 118.8333 119.7216 121.445 118.5817 120.9026 120.5143 118.4252 121.0618 120.5126 107.5033 109.2448 109.4071 111.4512 111.4802 107.7291 119.3222 119.0841 121.592 119.2956 119.2473 121.4538 118.4993 120.7155 120.7852 109.3906 111.5484 111.6436 107.7153 107.8908 108.5066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 29 -3.9763 -125.675 110.6592 -177.3983 3.598 -0.9577 178.8598 177.2956 -61.623 56.0848 179.5662 -0.855 -4.5946 174.9842 -1.6065 179.4188 -177.5145 3.5108 -51.6688 128.1878 123.687 -56.4564 -177.6057 2.8115 -56.8302 123.5869 68.6441 -110.9387 57.3052 176.9221 -63.3679 -59.007 60.61 -179.68 177.8259 -62.5572 57.1529 -62.067 117.7543 49.4254 -130.7534 175.0051 -5.1736 179.6842 -0.7445 -0.1699 179.4015 179.8253 0.049 -0.322 179.9017 179.7454 0.407 0.1724 -179.1661 -179.886 0.5998 -0.1084 -179.6226 179.7681 -61.1661 60.4245 60.0824 179.1482 -59.2613 -60.3302 58.7357 -179.6738 -179.8888 0.2062 -0.3735 179.7215 -179.4805 0.4244 -0.1418 179.7632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 565 A 544 A 878 565 1980.3432510912 32 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= 544 RedAO= T EigKep= 1.07D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 5.41D-07 NBFU= 543 Berny optimization. local minimum Step number 14 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00297 0.00604 0.00631 0.00651 0.00992 0.01576 0.01928 0.02076 0.02275 0.02278 0.02286 0.02288 0.02290 0.02291 0.02296 0.02316 0.02723 0.03064 0.04675 0.04981 0.05437 0.05506 0.05703 0.05893 0.05917 0.05999 0.06029 0.07578 0.10182 0.11351 0.13583 0.14336 0.15459 0.15971 0.15988 0.16000 0.16008 0.16015 0.16060 0.16108 0.16143 0.19642 0.20250 0.22278 0.23453 0.23534 0.24541 0.24839 0.24989 0.25000 0.25016 0.25043 0.25227 0.26086 0.26954 0.27984 0.28161 0.29637 0.30339 0.31623 0.33297 0.33387 0.34591 0.34599 0.34854 0.34880 0.34915 0.34981 0.35011 0.35091 0.35551 0.35981 0.36006 0.36289 0.39880 0.43522 0.43859 0.44574 0.47108 0.48099 0.48223 0.48361 0.48830 0.51943 0.54520 0.61106 1.08132 1.09143 1.13099 -1.74853589e-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 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 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 3.31305 3.31409 2.73345 2.55952 2.52352 2.75549 2.27289 2.26901 2.25376 2.62534 2.66881 2.69580 2.89331 2.86228 2.92229 2.06183 2.06024 2.05891 2.63521 2.63470 2.62552 2.03977 2.62608 2.03991 2.85878 2.06377 2.06369 2.62918 2.62867 2.04234 2.06523 2.06377 2.06338 1.93898 2.04318 1.94043 2.18312 2.15906 1.81105 1.93339 1.87674 1.96998 1.90394 1.96076 2.23432 2.21029 1.83856 1.91713 1.90540 1.91630 1.90945 1.91485 1.90057 2.19881 1.91469 2.16968 2.17123 1.89282 2.21900 2.07498 2.08868 2.11953 2.06501 2.11157 2.10648 2.06425 2.11249 2.10624 1.86915 1.88578 1.88663 1.96374 1.96590 1.88961 2.07761 2.07611 2.12945 2.07729 2.07695 2.12893 2.05914 2.11187 2.11218 1.91221 1.93521 1.93501 1.89102 1.89292 1.89641 -0.07357 -2.19231 1.94224 -3.09206 0.06617 -0.02447 3.11933 3.12499 -1.03876 1.00248 3.12955 -0.01667 -0.04725 3.08971 -0.02930 3.12952 -3.13625 0.02257 -0.69532 2.44280 2.40680 -0.73826 -3.09345 0.05268 -0.99941 2.14673 1.19327 -1.94377 0.98633 3.08003 -1.12083 -1.03589 1.05781 3.14014 3.08559 -1.10389 0.97844 -1.04202 2.10174 0.91141 -2.22802 3.10943 -0.03001 3.13449 0.00977 -0.00357 -3.12828 3.13978 0.02027 -0.00537 -3.12488 -3.13955 0.00875 -0.01479 3.13351 -3.13674 0.00969 -0.01715 3.12928 3.13771 -1.05905 1.04906 1.06817 -3.12859 -1.02048 -1.07363 1.01279 3.12090 -3.14156 0.00002 -0.00480 3.13677 -3.13956 0.00205 -0.00467 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-0.00001 -0.00004 0.00014 0.00014 0.00014 0.00000 0.00001 -0.00012 -0.00011 -0.00004 -0.00003 0.00008 0.00010 0.00008 0.00006 -0.00007 -0.00008 0.00003 0.00002 0.00003 0.00002 0.00006 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00012 -0.00014 -0.00013 -0.00016 -0.00010 -0.00013 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 3.31305 3.31409 2.73348 2.55953 2.52351 2.75554 2.27289 2.26901 2.25377 2.62534 2.66881 2.69580 2.89331 2.86226 2.92231 2.06183 2.06025 2.05891 2.63521 2.63471 2.62552 2.03977 2.62608 2.03991 2.85876 2.06377 2.06369 2.62919 2.62867 2.04234 2.06524 2.06377 2.06338 1.93897 2.04318 1.94043 2.18311 2.15907 1.81105 1.93338 1.87671 1.96999 1.90396 1.96077 2.23431 2.21029 1.83857 1.91714 1.90541 1.91630 1.90944 1.91484 1.90056 2.19881 1.91470 2.16968 2.17122 1.89282 2.21901 2.07497 2.08869 2.11952 2.06502 2.11157 2.10647 2.06426 2.11249 2.10622 1.86914 1.88576 1.88660 1.96375 1.96591 1.88962 2.07761 2.07612 2.12945 2.07729 2.07695 2.12893 2.05914 2.11187 2.11218 1.91222 1.93522 1.93501 1.89101 1.89291 1.89642 -0.07362 -2.19236 1.94220 -3.09202 0.06623 -0.02448 3.11929 3.12512 -1.03861 1.00262 3.12955 -0.01666 -0.04738 3.08960 -0.02934 3.12950 -3.13617 0.02266 -0.69524 2.44287 2.40674 -0.73834 -3.09342 0.05270 -0.99938 2.14674 1.19333 -1.94373 0.98631 3.08000 -1.12085 -1.03591 1.05779 3.14012 3.08554 -1.10395 0.97838 -1.04213 2.10159 0.91128 -2.22818 3.10933 -0.03013 3.13449 0.00977 -0.00355 -3.12827 3.13978 0.02025 -0.00539 -3.12491 -3.13956 0.00874 -0.01479 3.13351 -3.13674 0.00970 -0.01713 3.12930 3.13767 -1.05909 1.04903 1.06814 -3.12862 -1.02050 -1.07371 1.01272 3.12084 -3.14155 0.00001 -0.00479 3.13677 -3.13957 0.00205 -0.00468 3.13694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000367 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.847146e-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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7532 1.7537 1.4465 1.3544 1.3354 1.4581 1.2028 1.2007 1.1926 1.3893 1.4123 1.4266 1.5311 1.5147 1.5464 1.0911 1.0902 1.0895 1.3945 1.3942 1.3894 1.0794 1.3897 1.0795 1.5128 1.0921 1.0921 1.3913 1.391 1.0808 1.0929 1.0921 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.0955 117.0658 111.1785 125.0838 123.7051 103.7657 110.7749 107.5295 112.8717 109.0879 112.3432 128.017 126.6405 105.342 109.8435 109.1713 109.7957 109.4037 109.7127 108.8944 125.9825 109.7036 124.3137 124.4023 108.4506 127.1393 118.8874 119.6723 121.44 118.3165 120.984 120.6924 118.2726 121.0367 120.6785 107.0942 108.047 108.096 112.5139 112.6377 108.2666 119.0382 118.9525 122.0088 119.0198 119.0002 121.9788 117.9801 121.0011 121.0188 109.5618 110.8793 110.8677 108.3476 108.4563 108.6566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 -4.2152 -125.6099 111.2822 -177.1621 3.7915 -1.402 178.7242 179.0485 -59.5163 57.4381 179.31 -0.9552 -2.7075 177.0273 -1.6786 179.3084 -179.6941 1.2929 -39.8388 139.9623 137.8997 -42.2991 -177.2419 3.0185 -57.2621 122.9983 68.3695 -111.3701 56.5124 176.4726 -64.2189 -59.3521 60.6081 179.9166 176.7916 -63.2482 56.0602 -59.7031 120.4206 52.2201 -127.6563 178.157 -1.7193 179.5929 0.56 -0.2046 -179.2374 179.8962 1.1614 -0.3079 -179.0427 -179.8832 0.5011 -0.8475 179.5368 -179.722 0.5553 -0.9825 179.2948 179.7776 -60.679 60.1066 61.2015 -179.2551 -58.4694 -61.5147 58.0287 178.8144 -179.9979 0.001 -0.2751 179.7239 -179.8835 0.1176 -0.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0366147217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4372,-.9534,2.0121;3.0174,.8486,-2.8334;-2.3833,-.8553,1.4974;-2.9227,-.2105,-1.1187;-1.0352,2.1171,.2844;-4.6693,.8495,-.1916;-.6365,-2.254,1.4865;-.4387,-.0561,.7966;-2.6532,.4827,1.0947;-1.2933,1.0135,.663;-3.2648,1.2845,2.2185;-3.5607,.4104,-.1413;-1.1039,-1.1842,1.2788;.92,-.0578,.4113;1.2517,.3496,-.8717;1.89,-.4602,1.3155;-3.6129,-.4051,-2.3633;3.2133,-.4549,.9083;2.5851,.3522,-1.2415;3.5792,-.0485,-.3642;-2.6503,-1.0684,-3.3171;-2.6107,1.2813,3.0895;-3.4105,2.3151,1.902;-4.2311,.8745,2.5043;.4875,.6524,-1.5726;1.6247,-.775,2.3141;-4.4957,-1.0241,-2.1922;-3.9523,.56,-2.7446;4.6167,-.0458,-.6656;-3.1454,-1.2346,-4.2732;-1.7754,-.4452,-3.5006;-2.3143,-2.0343,-2.9418; 0.000000 5.361173 0.000000 6.840631 7.129255 0.000000 8.032571 6.272635 2.747853 0.000000 6.508494 5.268168 3.481885 3.308888 0.000000 9.541253 8.127955 3.314358 2.243627 3.878066 0.000000 5.264031 6.452772 2.237796 4.023667 4.550804 5.358317 0.000000 5.104679 5.093118 2.216122 3.140393 2.311009 4.437812 2.312069 0.000000 7.292386 6.907960 1.423176 2.335065 2.438330 2.419424 3.422054 2.298543 0.000000 6.207049 5.552833 2.318782 2.706968 1.194894 3.486348 3.433044 1.375549 1.522347 0.000000 8.023224 8.073257 2.424030 3.672754 3.066707 2.823183 4.468179 3.435959 1.509864 2.525835 0.000000 8.394247 7.121112 2.381891 1.322108 3.077608 1.193483 4.277797 3.292963 1.535036 2.480250 2.533790 0.000000 5.594215 6.166676 1.338943 3.162962 3.448478 4.360079 1.185738 1.395592 2.283223 2.290204 3.412774 3.255023 0.000000 3.966829 3.968463 3.567531 4.138872 2.927287 5.694437 2.898575 1.412286 3.677933 2.471756 4.751862 4.538807 2.473377 0.000000 4.490210 2.686089 4.503017 4.218964 3.112972 5.980796 3.988053 2.409377 4.374103 3.045143 5.551743 4.867819 3.539209 1.386378 0.000000 2.686458 4.494110 4.295356 5.398993 4.032656 6.856425 3.103157 2.419807 4.645294 3.568005 5.516463 5.708725 3.080400 1.385758 2.418026 0.000000 9.178705 6.764083 4.076647 1.436346 4.473867 2.721411 5.205610 4.492361 3.696852 4.068309 4.895737 2.367473 4.490747 5.325924 5.143708 6.619456 0.000000 1.721929 3.967058 5.641722 6.466700 5.005416 8.065110 4.288512 3.675422 5.943907 4.746101 6.834318 6.909167 4.394006 2.379888 2.768286 1.384542 7.569773 0.000000 3.964968 1.722597 5.800422 5.537825 4.307022 7.346840 4.961137 3.669367 5.737213 4.371123 6.860226 6.243776 4.724591 2.381726 1.383809 2.771526 6.344037 2.380661 0.000000 2.683662 2.686489 6.298299 6.547551 5.138479 8.299064 5.105058 4.182313 6.422985 5.091628 7.435626 7.158122 5.091323 2.770063 2.415298 2.417546 7.473265 1.385054 1.385079 0.000000 8.868308 6.002653 4.826526 2.375453 5.072114 4.186041 5.341885 4.778878 4.676512 4.692210 6.046151 3.619542 4.850465 5.260141 4.818286 6.514934 1.508702 7.253378 5.808266 6.969005 0.000000 7.471766 8.181826 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.693,-1.8514,.65;-3.0357,3.1216,-.7331;2.1377,-1.8659,.4293;2.9534,.7648,.6812;1.0489,.3296,-2.0871;4.6436,.1003,-.6645;.3039,-2.1334,1.7129;.275,-.7738,-.1848;2.5145,-1.0788,-.7243;1.2106,-.391,-1.1378;3.0854,-1.9622,-1.8142;3.5226,-.0072,-.2479;.8455,-1.6447,.7694;-1.0767,-.3204,-.1345;-1.3496,1.0171,-.4192;-2.0936,-1.2166,.1919;3.7769,1.8171,1.2648;-3.3995,-.7434,.2346;-2.6711,1.444,-.3751;-3.713,.5824,-.0479;2.9116,2.5587,2.2597;2.3639,-2.7366,-2.0792;3.3017,-1.3531,-2.6922;4.0098,-2.4239,-1.4687;-.558,1.7019,-.683;-1.8733,-2.2471,.4261;4.6442,1.3473,1.7336;4.1311,2.4589,.4554;-4.7351,.9321,-.0141;3.493,3.3579,2.7262;2.0466,3.0064,1.7656;2.5568,1.8865,3.0437; 0.3872771 0.1548495 0.1311816 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= 559 559 559 559 559 MxSgAt= 32 MxSgA2= 32. 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= 544 RedAO= T EigKep= 1.21D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 6.03D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 32 MxSgA2= 32. 1 2.71284033e-01 5.73634315e-01 -3.57454056e-03 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 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010435629 -0.004381621 0.009587765 0.003681598 0.004356076 -0.013501868 -0.011737909 -0.009310106 0.007834809 0.009726376 -0.005066283 -0.003016210 0.002789239 0.013456388 -0.004712169 -0.013089426 0.005147554 -0.001342005 0.005996976 -0.013634464 0.002476808 0.002764837 0.000896421 -0.000755620 -0.003416244 0.009559283 0.000096045 -0.003032132 -0.001813934 0.001933943 -0.002002642 0.002320216 0.004378364 0.001228703 0.001775150 0.005979917 0.003099973 -0.000239645 0.000243323 0.004318433 0.000355326 -0.000873763 -0.004569760 0.001045577 -0.004028135 -0.001572240 -0.001266428 0.005321403 -0.005128675 -0.001695658 -0.009618809 -0.004657321 0.001895999 -0.003735989 -0.001829098 -0.001891960 0.006087627 0.005452470 0.000011418 -0.001831862 0.001793084 -0.001484395 -0.002532530 0.002065675 -0.001084269 0.000515602 0.000141488 0.001157261 -0.002017948 -0.001143773 -0.001656166 -0.001221067 -0.000727346 0.000610059 0.000524170 -0.000816190 -0.000579339 0.000022869 -0.000577207 -0.000041894 0.002193626 0.000017505 0.001601325 0.001899273 0.000530928 0.000001162 -0.000202267 -0.001341177 -0.000306885 -0.002098566 0.001279349 0.001550053 0.000664736 0.000318876 -0.001286219 0.001728527 0.013634464 0.004656724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1853.67184004281 -1853.67184040494 -0.000000362133 -1853.67184040613 -0.000000001182 -1853.67184040854 -0.000000002419 -1853.67184040885 -0.000000000301 -1853.67184040882 0.000000000030 -1853.67184040895 -0.000000000139 -1853.67184041 7 1.847969258850e+03 -8.286111586273e+03 2.625171327906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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) PT80996.800S 2023-01-13T13:33:15.000 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.398629 0.422618 0.059802 -0.033433 -0.221000 -0.224447 -0.284729 0.451706 -0.364477 -0.298876 -0.434930 0.295084 0.397809 -1.670306 -0.048669 -0.255553 0.048813 0.831073 0.709690 -1.048164 -0.572898 0.160518 0.197614 0.182866 0.161682 0.155601 0.172477 0.172630 0.174267 0.155646 0.147711 0.161246 -0.00000 -101.57278 -101.57186 -19.21011 -19.20219 -19.15164 -19.14999 -19.14420 -14.41503 -10.36719 -10.33930 -10.33091 -10.29716 -10.26825 -10.26797 -10.26602 -10.25570 -10.21668 -10.21562 -10.21529 -10.19837 -10.18860 -9.48734 -9.48641 -7.25207 -7.25115 -7.24211 -7.24173 -7.24118 -7.24079 -1.17185 -1.14366 -1.10133 -1.07690 -1.06195 -1.00138 -0.93002 -0.89391 -0.85325 -0.84045 -0.80151 -0.78792 -0.76630 -0.71985 -0.70018 -0.68555 -0.65751 -0.62776 -0.62284 -0.60371 -0.57915 -0.55849 -0.53955 -0.53028 -0.52198 -0.51851 -0.49987 -0.49604 -0.48006 -0.47471 -0.46423 -0.46062 -0.45470 -0.44920 -0.44445 -0.44061 -0.43160 -0.42421 -0.41947 -0.41574 -0.41157 -0.40832 -0.39072 -0.38717 -0.38243 -0.36588 -0.35603 -0.34143 -0.34027 -0.33744 -0.33245 -0.32349 -0.31778 -0.30202 -0.27698 -0.27212 -0.06761 -0.05017 -0.04618 -0.04131 -0.01804 -0.00976 0.00140 0.00490 0.01261 0.01823 0.01908 0.02369 0.02760 0.02927 0.03701 0.04162 0.04313 0.04873 0.05193 0.05842 0.06060 0.06618 0.07186 0.07553 0.07680 0.08296 0.08315 0.08807 0.09064 0.09426 0.09773 0.09996 0.10624 0.10879 0.11062 0.11552 0.11744 0.12105 0.12509 0.12533 0.12747 0.13119 0.13592 0.13961 0.14555 0.14938 0.15007 0.15451 0.16318 0.16424 0.16695 0.16988 0.17712 0.17742 0.17918 0.18199 0.18412 0.18868 0.19067 0.19255 0.19402 0.19931 0.20226 0.20663 0.20986 0.21423 0.21726 0.21967 0.22409 0.22484 0.23231 0.23412 0.23496 0.24031 0.24495 0.24661 0.25186 0.25324 0.25497 0.26108 0.26514 0.27242 0.27488 0.27775 0.27954 0.28817 0.29067 0.29930 0.30125 0.30254 0.30566 0.30889 0.31329 0.31676 0.31828 0.32914 0.33216 0.33437 0.33806 0.34681 0.35268 0.35542 0.35729 0.36229 0.36788 0.37529 0.38007 0.38503 0.38961 0.39122 0.39931 0.40224 0.41041 0.41378 0.42745 0.43183 0.44179 0.44765 0.45009 0.45524 0.45653 0.46307 0.46544 0.46813 0.47648 0.48560 0.49661 0.50320 0.50465 0.51579 0.52837 0.53863 0.54402 0.54729 0.54973 0.55489 0.56109 0.57153 0.58428 0.59215 0.59503 0.60264 0.60983 0.61700 0.62363 0.63172 0.63638 0.63742 0.65031 0.65207 0.65606 0.65920 0.66519 0.67376 0.67741 0.67855 0.69105 0.70227 0.70567 0.71359 0.71812 0.72156 0.72600 0.73457 0.74467 0.75328 0.75847 0.76757 0.78986 0.80615 0.81716 0.82769 0.83843 0.83988 0.84655 0.84912 0.85426 0.85885 0.86249 0.86527 0.87198 0.87815 0.88456 0.88506 0.90172 0.91535 0.92969 0.93240 0.94117 0.95107 0.95315 0.96677 0.98280 0.98482 1.00140 1.00434 1.01382 1.02384 1.03239 1.03917 1.04785 1.07527 1.09150 1.09383 1.10214 1.11330 1.12126 1.13625 1.14997 1.16119 1.17029 1.18031 1.18969 1.19180 1.19949 1.20165 1.21350 1.21750 1.22800 1.23013 1.23463 1.24499 1.25893 1.26370 1.27438 1.28655 1.29772 1.30712 1.31418 1.33356 1.33808 1.37115 1.37649 1.39091 1.41092 1.44088 1.44571 1.45510 1.46505 1.48112 1.49760 1.49888 1.50757 1.51269 1.51807 1.52887 1.54361 1.54805 1.55607 1.56525 1.57280 1.57690 1.58599 1.59203 1.59456 1.59774 1.61309 1.62961 1.64182 1.65671 1.66053 1.66379 1.67674 1.68609 1.69794 1.71033 1.72024 1.73606 1.75113 1.75654 1.76958 1.79902 1.81151 1.81457 1.82221 1.84661 1.85908 1.87083 1.89066 1.89933 1.91726 1.92101 1.92699 1.94392 1.94920 1.96209 1.97671 1.98511 1.99740 2.01168 2.02751 2.02975 2.04091 2.06069 2.06691 2.08366 2.11129 2.11703 2.13738 2.15690 2.17449 2.18843 2.19988 2.23026 2.23268 2.25821 2.27761 2.28310 2.29050 2.30492 2.33168 2.33866 2.34404 2.40507 2.43369 2.44183 2.44530 2.46048 2.48589 2.49283 2.49705 2.49788 2.52679 2.53800 2.53935 2.54875 2.55319 2.56327 2.57549 2.59244 2.61457 2.62500 2.63716 2.64024 2.65114 2.66635 2.67640 2.69694 2.69985 2.71619 2.72652 2.73878 2.75063 2.76400 2.77278 2.78634 2.79880 2.80306 2.82090 2.83606 2.84555 2.86192 2.87902 2.88884 2.89647 2.90728 2.91288 2.93904 2.94620 2.95163 2.96926 2.99348 3.00966 3.02628 3.06003 3.06528 3.08868 3.11590 3.14986 3.15869 3.16311 3.18223 3.20918 3.22258 3.23196 3.26677 3.27793 3.33200 3.33870 3.36024 3.36968 3.38053 3.42690 3.43965 3.50096 3.51343 3.55785 3.59422 3.59618 3.61289 3.70353 3.71563 3.77289 3.78162 3.79410 3.79712 3.80254 3.80635 3.83816 3.89151 3.95274 3.97503 4.03608 4.07421 4.09343 4.10771 4.11502 4.13150 4.16587 4.24372 4.28699 4.80869 4.82182 4.98762 5.00343 5.05368 5.07765 5.10822 5.12298 5.18364 5.20986 5.26854 5.38425 5.39983 5.63659 5.69574 5.79467 5.85782 5.90657 9.75746 9.78486 23.51395 23.73591 23.82760 23.84324 23.85210 23.85773 23.89511 23.92041 23.95045 23.96412 24.03641 24.04117 24.12836 25.81706 25.82472 26.09063 26.17895 26.59818 26.60091 35.53361 49.89321 49.90378 49.98779 50.03596 50.06840 215.74641 215.77902 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.409695 0.431250 0.050480 -0.030546 -0.221368 -0.214262 -0.282267 0.372020 -0.404242 -0.277296 -0.407512 0.255766 0.359176 -1.324596 -0.187144 -0.382314 0.031863 0.831358 0.792964 -1.115018 -0.552588 0.162235 0.200225 0.183651 0.165614 0.164068 0.172473 0.173460 0.176162 0.155617 0.151975 0.159102 -0.00000 4.33165163e-01 5.22769761e-01 1.26115272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1010 1.3287 0.3206 1.7551 -137.1815 -132.7731 -141.7310 3.4299 5.6521 13.4236 0.0470 4.4555 -4.5025 3.4299 5.6521 13.4236 -20.9905 10.2711 9.6969 35.3201 21.2149 31.0990 22.4556 6.5571 -10.7499 24.7564 -7393.4268 -2382.4857 -1087.0625 6.7155 151.1141 63.3980 30.1568 13.8044 30.8912 -1515.8653 -1340.4692 -584.7356 71.0186 -1.9107 11.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1853.6718404 9.088E-9 4.11E-6 -0.1556303,-8.556775,8.7124053,2.3813166,3.3904498,6.566106 C01 [X(C13H11Cl2N1O5)] -0.3917382 0.0501017 -0.5664419 -0.000000949 0.000000895 -0.000000921 -0.000000601 -0.000000151 0.000000494 -0.000004244 -0.000006063 0.000003126 0.000003242 0.000005824 0.000013406 0.000002111 0.000005771 -0.000000272 -0.000007721 0.000003424 0.000000973 0.000003086 -0.000008784 0.000002976 0.000007066 0.000001982 0.000006172 0.000002170 0.000012055 0.000006203 -0.000003849 -0.000004393 -0.000003238 -0.000000064 -0.000003103 -0.000003484 0.000006047 -0.000011056 -0.000010043 -0.000002283 0.000005529 -0.000005805 -0.000002421 -0.000000934 -0.000002370 -0.000001780 -0.000001580 0.000003984 -0.000002091 0.000002056 -0.000002508 -0.000006022 -0.000005506 -0.000013674 0.000005530 -0.000002682 0.000003877 0.000002098 0.000002720 -0.000005130 -0.000001754 -0.000000098 -0.000000063 -0.000000254 0.000002730 0.000004859 0.000000702 0.000000463 0.000001193 0.000000556 0.000000843 -0.000000140 -0.000000638 0.000000008 0.000000101 -0.000000325 0.000000939 -0.000001266 0.000001184 0.000000409 0.000000748 0.000000317 0.000000172 0.000001363 0.000000900 0.000000533 0.000001477 0.000000846 0.000000357 -0.000000397 -0.000000971 -0.000001278 -0.000001194 0.000000087 0.000000006 -0.000000804 0.000000024 -0.000001085 0.000000355 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4271,-1.3984,1.9072;3.2368,1.4182,-2.5696;-2.3703,-.8187,1.4984;-2.9707,-.2743,-1.146;-1.0215,2.1511,.1949;-4.6665,.9196,-.2472;-.6074,-2.2236,1.5184;-.404,-.0242,.762;-2.6428,.5287,1.0483;-1.2733,1.0475,.6014;-3.2503,1.355,2.1629;-3.5724,.4292,-.1835;-1.0757,-1.1526,1.2817;.9785,-.0184,.4104;1.3714,.6164,-.7674;1.9059,-.639,1.2463;-3.7216,-.492,-2.3768;3.2448,-.6177,.8746;2.7218,.6224,-1.094;3.677,.0094,-.2898;-2.8296,-1.2832,-3.3079;-2.588,1.3512,3.0299;-3.3866,2.3794,1.8157;-4.2207,.9442,2.4399;.6487,1.1052,-1.403;1.5928,-1.1417,2.1488;-4.6398,-1.0261,-2.1231;-3.9947,.4836,-2.7846;4.7231,.0198,-.5609;-3.3569,-1.4732,-4.2461;-1.9149,-.7309,-3.5333;-2.5577,-2.2429,-2.8638; Gaussian 16 GINC-DEPAZ06 APULGAR Optimization chlozolinate CONF13 gas EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] 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 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4271,-1.3984,1.9072;3.2368,1.4182,-2.5696;-2.3703,-.8187,1.4984;-2.9707,-.2743,-1.146;-1.0215,2.1511,.1949;-4.6665,.9196,-.2472;-.6074,-2.2236,1.5184;-.404,-.0242,.762;-2.6428,.5287,1.0483;-1.2733,1.0475,.6014;-3.2503,1.355,2.1629;-3.5724,.4292,-.1835;-1.0757,-1.1526,1.2817;.9785,-.0184,.4104;1.3714,.6164,-.7674;1.9059,-.639,1.2463;-3.7216,-.492,-2.3768;3.2448,-.6177,.8746;2.7218,.6224,-1.094;3.677,.0094,-.2898;-2.8296,-1.2832,-3.3079;-2.588,1.3512,3.0299;-3.3866,2.3794,1.8157;-4.2207,.9442,2.4399;.6487,1.1052,-1.403;1.5928,-1.1417,2.1488;-4.6398,-1.0261,-2.1231;-3.9947,.4836,-2.7846;4.7231,.0198,-.5609;-3.3569,-1.4732,-4.2461;-1.9149,-.7309,-3.5333;-2.5577,-2.2429,-2.8638; Optimization chlozolinate CONF13 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/E2-E3/chlozolinate/gaussian/gas/CONF13/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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7532 1.7537 1.4465 1.3544 1.3354 1.4581 1.2028 1.2007 1.1926 1.3893 1.4123 1.4266 1.5311 1.5147 1.5464 1.0911 1.0902 1.0895 1.3945 1.3942 1.3894 1.0794 1.3897 1.0795 1.5128 1.0921 1.0921 1.3913 1.391 1.0808 1.0929 1.0921 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.0955 117.0658 111.1785 125.0838 123.7051 103.7657 110.7749 107.5295 112.8717 109.0879 112.3432 128.017 126.6405 105.342 109.8435 109.1713 109.7957 109.4037 109.7127 108.8944 125.9825 109.7036 124.3137 124.4023 108.4506 127.1393 118.8874 119.6723 121.44 118.3165 120.984 120.6924 118.2726 121.0367 120.6785 107.0942 108.047 108.096 112.5139 112.6377 108.2666 119.0382 118.9525 122.0088 119.0198 119.0002 121.9788 117.9801 121.0011 121.0188 109.5618 110.8793 110.8677 108.3476 108.4563 108.6566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 29 -4.2152 -125.6099 111.2822 -177.1621 3.7915 -1.402 178.7242 179.0485 -59.5163 57.4381 179.31 -0.9552 -2.7075 177.0273 -1.6786 179.3084 -179.6941 1.2929 -39.8388 139.9623 137.8997 -42.2991 -177.2419 3.0185 -57.2621 122.9983 68.3695 -111.3701 56.5124 176.4726 -64.2189 -59.3521 60.6081 179.9166 176.7916 -63.2482 56.0602 -59.7031 120.4206 52.2201 -127.6563 178.157 -1.7193 179.5929 0.56 -0.2046 -179.2374 179.8962 1.1614 -0.3079 -179.0427 -179.8832 0.5011 -0.8475 179.5368 -179.722 0.5553 -0.9825 179.2948 179.7776 -60.679 60.1066 61.2015 -179.2551 -58.4694 -61.5147 58.0287 178.8144 -179.9979 0.001 -0.2751 179.7239 -179.8835 0.1176 -0.2677 179.7334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00185 0.00211 0.00244 0.00267 0.00523 0.00645 0.00716 0.01120 0.01648 0.01667 0.01780 0.01892 0.02183 0.02254 0.02376 0.02510 0.02954 0.03003 0.03061 0.03920 0.04286 0.04355 0.04437 0.04482 0.04619 0.05015 0.05906 0.06146 0.06166 0.09183 0.09460 0.10762 0.11264 0.11908 0.12143 0.12213 0.12539 0.12754 0.13462 0.15008 0.15718 0.15933 0.16083 0.16637 0.16832 0.18186 0.18373 0.19383 0.19611 0.20442 0.20735 0.21203 0.21641 0.22153 0.23026 0.23887 0.24978 0.25565 0.25990 0.26873 0.28647 0.29545 0.30542 0.31170 0.32197 0.33203 0.33642 0.33676 0.33752 0.34091 0.34347 0.34407 0.34821 0.34949 0.35407 0.36061 0.36509 0.36625 0.37159 0.39438 0.40691 0.42767 0.45284 0.45438 0.46980 0.46999 0.51176 0.86502 0.88542 0.91444 Angle between quadratic step and forces= 76.40 degrees. 1 2 0.00025046 0.00000002 0.00000001 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 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 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 3.31305 3.31409 2.73345 2.55952 2.52352 2.75549 2.27289 2.26901 2.25376 2.62534 2.66881 2.69580 2.89331 2.86228 2.92229 2.06183 2.06024 2.05891 2.63521 2.63470 2.62552 2.03977 2.62608 2.03991 2.85878 2.06377 2.06369 2.62918 2.62867 2.04234 2.06523 2.06377 2.06338 1.93898 2.04318 1.94043 2.18312 2.15906 1.81105 1.93339 1.87674 1.96998 1.90394 1.96076 2.23432 2.21029 1.83856 1.91713 1.90540 1.91630 1.90945 1.91485 1.90057 2.19881 1.91469 2.16968 2.17123 1.89282 2.21900 2.07498 2.08868 2.11953 2.06501 2.11157 2.10648 2.06425 2.11249 2.10624 1.86915 1.88578 1.88663 1.96374 1.96590 1.88961 2.07761 2.07611 2.12945 2.07729 2.07695 2.12893 2.05914 2.11187 2.11218 1.91221 1.93521 1.93501 1.89102 1.89292 1.89641 -0.07357 -2.19231 1.94224 -3.09206 0.06617 -0.02447 3.11933 3.12499 -1.03876 1.00248 3.12955 -0.01667 -0.04725 3.08971 -0.02930 3.12952 -3.13625 0.02257 -0.69532 2.44280 2.40680 -0.73826 -3.09345 0.05268 -0.99941 2.14673 1.19327 -1.94377 0.98633 3.08003 -1.12083 -1.03589 1.05781 3.14014 3.08559 -1.10389 0.97844 -1.04202 2.10174 0.91141 -2.22802 3.10943 -0.03001 3.13449 0.00977 -0.00357 -3.12828 3.13978 0.02027 -0.00537 -3.12488 -3.13955 0.00875 -0.01479 3.13351 -3.13674 0.00969 -0.01715 3.12928 3.13771 -1.05905 1.04906 1.06817 -3.12859 -1.02048 -1.07363 1.01279 3.12090 -3.14156 0.00002 -0.00480 3.13677 -3.13956 0.00205 -0.00467 3.13694 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00007 0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00009 -0.00012 -0.00009 0.00008 0.00011 -0.00006 -0.00011 0.00015 0.00016 0.00015 -0.00000 0.00002 -0.00024 -0.00022 -0.00008 -0.00005 0.00015 0.00018 0.00015 0.00015 -0.00012 -0.00012 0.00006 0.00004 0.00008 0.00006 0.00013 0.00010 -0.00008 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00016 -0.00017 -0.00017 -0.00022 -0.00027 -0.00025 -0.00030 -0.00019 -0.00024 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00011 -0.00011 -0.00010 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00007 0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00009 -0.00012 -0.00009 0.00008 0.00011 -0.00006 -0.00011 0.00015 0.00016 0.00015 -0.00000 0.00002 -0.00024 -0.00022 -0.00008 -0.00005 0.00015 0.00018 0.00015 0.00015 -0.00012 -0.00012 0.00006 0.00004 0.00008 0.00006 0.00013 0.00010 -0.00008 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00016 -0.00017 -0.00017 -0.00022 -0.00027 -0.00025 -0.00030 -0.00019 -0.00024 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00011 -0.00011 -0.00010 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 3.31304 3.31409 2.73349 2.55953 2.52350 2.75554 2.27289 2.26902 2.25377 2.62535 2.66882 2.69580 2.89330 2.86226 2.92233 2.06183 2.06025 2.05891 2.63521 2.63470 2.62552 2.03977 2.62609 2.03991 2.85876 2.06377 2.06369 2.62918 2.62867 2.04234 2.06524 2.06377 2.06338 1.93897 2.04318 1.94043 2.18312 2.15906 1.81105 1.93339 1.87668 1.97001 1.90397 1.96076 2.23431 2.21029 1.83857 1.91713 1.90539 1.91630 1.90944 1.91486 1.90057 2.19882 1.91469 2.16967 2.17122 1.89282 2.21900 2.07498 2.08868 2.11952 2.06502 2.11158 2.10647 2.06426 2.11249 2.10623 1.86914 1.88575 1.88660 1.96376 1.96592 1.88962 2.07761 2.07612 2.12944 2.07729 2.07695 2.12893 2.05915 2.11186 2.11217 1.91221 1.93522 1.93501 1.89102 1.89291 1.89642 -0.07366 -2.19243 1.94215 -3.09198 0.06628 -0.02453 3.11922 3.12513 -1.03860 1.00263 3.12955 -0.01665 -0.04749 3.08949 -0.02938 3.12947 -3.13610 0.02275 -0.69517 2.44295 2.40668 -0.73838 -3.09339 0.05272 -0.99933 2.14678 1.19340 -1.94367 0.98625 3.07993 -1.12093 -1.03599 1.05770 3.14002 3.08544 -1.10406 0.97826 -1.04224 2.10146 0.91117 -2.22832 3.10924 -0.03025 3.13450 0.00979 -0.00356 -3.12827 3.13976 0.02024 -0.00539 -3.12491 -3.13955 0.00875 -0.01479 3.13351 -3.13673 0.00970 -0.01713 3.12930 3.13763 -1.05913 1.04899 1.06811 -3.12865 -1.02053 -1.07374 1.01268 3.12080 -3.14155 0.00001 -0.00480 3.13677 -3.13957 0.00205 -0.00468 3.13694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001163 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.963092e-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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 18 19 9 13 12 17 10 12 13 10 13 14 10 11 12 22 23 24 15 16 19 25 18 26 21 27 28 20 20 29 30 31 32 1.7532 1.7537 1.4465 1.3544 1.3354 1.4581 1.2028 1.2007 1.1926 1.3893 1.4123 1.4266 1.5311 1.5147 1.5464 1.0911 1.0902 1.0895 1.3945 1.3942 1.3894 1.0794 1.3897 1.0795 1.5128 1.0921 1.0921 1.3913 1.391 1.0808 1.0929 1.0921 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 10 10 13 3 3 3 10 10 11 5 5 8 9 9 9 22 22 23 4 4 6 3 3 7 8 8 15 14 14 19 14 14 18 4 4 4 21 21 27 1 1 16 2 2 15 18 18 19 17 17 17 30 30 31 3 4 8 8 8 9 9 9 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 13 14 14 10 11 12 11 12 12 8 9 9 22 23 24 23 24 24 6 9 9 7 8 8 15 16 16 19 25 25 18 26 26 21 27 28 27 28 28 16 20 20 15 20 20 19 29 29 30 31 32 31 32 32 111.0955 117.0658 111.1785 125.0838 123.7051 103.7657 110.7749 107.5295 112.8717 109.0879 112.3432 128.017 126.6405 105.342 109.8435 109.1713 109.7957 109.4037 109.7127 108.8944 125.9825 109.7036 124.3137 124.4023 108.4506 127.1393 118.8874 119.6723 121.44 118.3165 120.984 120.6924 118.2726 121.0367 120.6785 107.0942 108.047 108.096 112.5139 112.6377 108.2666 119.0382 118.9525 122.0088 119.0198 119.0002 121.9788 117.9801 121.0011 121.0188 109.5618 110.8793 110.8677 108.3476 108.4563 108.6566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 17 17 12 12 12 13 13 14 14 10 10 14 14 10 10 13 13 3 3 11 11 12 12 3 3 3 10 10 10 12 12 12 3 3 10 10 11 11 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 4 4 4 27 27 27 28 28 28 1 1 16 16 2 2 15 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 9 13 13 12 12 17 17 17 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 10 11 12 7 8 6 9 21 27 28 5 9 5 9 3 7 3 7 15 16 15 16 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 19 25 19 25 18 26 18 26 2 20 2 20 1 20 1 20 30 31 32 30 31 32 30 31 32 19 29 19 29 18 29 18 -4.2152 -125.6099 111.2822 -177.1621 3.7915 -1.402 178.7242 179.0485 -59.5163 57.4381 179.31 -0.9552 -2.7075 177.0273 -1.6786 179.3084 -179.6941 1.2929 -39.8388 139.9623 137.8997 -42.2991 -177.2419 3.0185 -57.2621 122.9983 68.3695 -111.3701 56.5124 176.4726 -64.2189 -59.3521 60.6081 179.9166 176.7916 -63.2482 56.0602 -59.7031 120.4206 52.2201 -127.6563 178.157 -1.7193 179.5929 0.56 -0.2046 -179.2374 179.8962 1.1614 -0.3079 -179.0427 -179.8832 0.5011 -0.8475 179.5368 -179.722 0.5553 -0.9825 179.2948 179.7776 -60.679 60.1066 61.2015 -179.2551 -58.4694 -61.5147 58.0287 178.8144 -179.9979 0.001 -0.2751 179.7239 -179.8835 0.1176 -0.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 878 565 85 85 1959.3355154247 32 32 32 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 -0.0363563166 0.000000 5.421351 0.000000 6.834361 7.279485 0.000000 8.081702 6.589690 2.765794 0.000000 6.724464 5.129563 3.512529 3.388244 0.000000 9.628554 8.252499 3.367690 2.260332 3.872724 0.000000 5.116487 6.689617 2.254384 4.060060 4.589247 5.428992 0.000000 5.151648 5.141497 2.244951 3.208003 2.331302 4.480906 2.334686 0.000000 7.378016 6.960505 1.446481 2.359480 2.447207 2.434441 3.455317 2.323752 0.000000 6.338956 5.525705 2.343175 2.771632 1.202760 3.500045 3.461843 1.389269 1.531075 0.000000 8.160233 8.030050 2.437357 3.698834 3.077998 2.829051 4.495208 3.459193 1.514654 2.537922 0.000000 8.467794 7.282537 2.414779 1.335391 3.100800 1.200706 4.327288 3.337425 1.546410 2.506815 2.542914 0.000000 5.543700 6.327601 1.354440 3.202583 3.478301 4.418814 1.192638 1.412276 2.310219 2.311332 3.434141 3.298905 0.000000 4.004688 4.005424 3.610957 4.252619 2.958583 5.760122 2.933568 1.426555 3.717535 2.498675 4.779143 4.611292 2.503110 0.000000 4.533244 2.714770 4.603690 4.448714 3.001244 6.067889 4.148040 2.429345 4.406602 3.009025 5.521985 4.981673 3.649226 1.394495 0.000000 2.714774 4.534713 4.287427 5.444061 4.178487 6.917854 2.983581 2.438878 4.700358 3.656162 5.603800 5.761706 3.025731 1.394225 2.432434 0.000000 9.250760 7.218356 4.117064 1.458141 4.570593 2.724145 5.279185 4.591070 3.733225 4.151417 4.923653 2.383577 4.563187 5.484947 5.455066 6.694615 0.000000 1.753191 4.000863 5.653210 6.544716 5.131220 8.136977 4.222853 3.698433 6.000644 4.822926 6.909207 6.977774 4.372450 2.389661 2.780056 1.389661 7.688839 0.000000 3.999841 1.753742 5.892985 5.763007 4.243927 7.442667 5.099802 3.692400 5.777298 4.360792 6.841805 6.362658 4.818305 2.390185 1.389363 2.780970 6.663752 2.384677 0.000000 2.714954 2.715879 6.360280 6.708659 5.186319 8.393136 5.158626 4.214485 6.480708 5.135907 7.470839 7.262305 5.138858 2.787957 2.431539 2.432388 7.703692 1.391302 1.391032 0.000000 8.937036 6.681565 4.850475 2.389883 5.228127 4.194603 5.395878 4.902336 4.721643 4.810096 6.088201 3.639458 4.915089 5.470625 5.264142 6.601581 1.512799 7.405015 6.273055 7.288073 0.000000 7.617948 8.080008 2.664861 4.497469 3.336304 3.904601 4.357444 3.435861 2.146292 2.778163 1.091072 3.485036 3.407702 4.632258 5.535053 5.228540 5.823712 6.522539 6.762576 7.216030 6.867789 0.000000 8.679572 8.001453 3.370665 3.998338 2.876219 2.832736 5.385225 3.972873 2.137137 2.777485 1.090234 2.799028 4.254492 5.174811 5.693803 6.119304 5.092560 7.337832 6.990458 7.742388 6.322641 1.780286 0.000000 8.975329 8.996235 2.723632 3.988188 4.090340 2.723882 4.892921 4.280211 2.144534 3.475254 1.089529 2.750963 3.953363 5.663672 6.454899 6.439451 5.050982 7.786072 7.796820 8.408222 6.319276 1.783103 1.773411 0.000000 5.612604 2.856031 4.607984 3.881929 2.537099 5.442598 4.603552 2.659115 4.144231 2.777618 5.289594 4.445381 3.908801 2.158584 1.079399 3.411915 4.753835 3.859416 2.150904 3.407429 4.629436 5.494305 5.316684 6.205171 0.000000 2.856174 5.614103 4.029095 5.695064 4.636234 7.012046 2.531549 2.675630 4.684177 3.924458 5.448779 5.881039 2.805829 2.158951 3.412359 1.079472 7.010451 2.151087 3.860369 3.408123 7.025171 4.946737 6.107687 6.183245 4.307503 0.000000 9.929257 8.259131 4.278846 2.074974 5.344109 2.702909 5.563663 5.222008 4.057438 4.801642 5.096042 2.649368 4.930670 6.244959 6.377299 7.372141 1.092100 8.445042 7.613782 8.579153 2.178638 6.034485 5.355533 4.987831 5.747060 7.556915 0.000000 9.822533 7.294782 4.762201 2.075567 4.527465 2.660806 6.108896 5.072444 4.064536 4.380545 5.078462 2.635668 5.266215 5.932401 5.734283 7.233650 1.092057 8.186130 6.927441 8.081114 2.180118 6.044848 5.012599 5.249579 4.884319 7.628897 1.770002 0.000000 2.861908 2.863423 7.433766 7.721684 6.173703 9.437883 6.145792 5.295241 7.556790 6.193917 8.530963 8.314174 6.196478 3.868715 3.410650 3.411271 8.652926 2.157010 2.156951 1.080758 8.141714 8.253464 8.774051 9.478987 4.299757 4.300079 9.549759 9.008915 0.000000 9.922667 7.392317 5.865258 3.346221 6.189677 4.840707 6.430576 5.991706 5.705085 5.847549 7.006079 4.491128 5.988655 6.526536 6.230920 7.652412 2.142443 8.398522 7.160854 8.205247 1.092875 7.842797 7.182526 7.161891 5.547600 8.093448 2.520523 2.524275 9.005319 0.000000 8.382465 5.664477 5.053061 2.650032 4.796204 4.592879 5.427483 4.607840 4.807004 4.546474 6.211344 3.913338 4.905824 4.942942 4.501672 6.119775 2.158444 6.787083 5.411158 6.506749 1.092098 6.918421 6.360153 6.618292 3.805427 6.690211 3.082369 2.522163 7.311743 1.771568 0.000000 8.500736 6.860415 4.592582 2.645106 5.569779 4.614687 4.796560 4.765199 4.795083 4.948103 6.220239 3.918341 4.535436 5.307881 5.292261 6.276040 2.158144 7.091184 6.262204 7.111220 1.091893 6.903195 6.629468 6.407170 4.860475 6.600345 2.522738 3.083047 7.964478 1.772614 1.774213 0.000000 C13H11Cl2NO5 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 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.693,-1.8514,.65;-3.0357,3.1216,-.7331;2.1377,-1.8659,.4293;2.9534,.7648,.6812;1.0489,.3296,-2.0871;4.6436,.1003,-.6645;.3039,-2.1334,1.7129;.275,-.7738,-.1848;2.5145,-1.0788,-.7243;1.2106,-.391,-1.1378;3.0854,-1.9622,-1.8142;3.5226,-.0072,-.2479;.8455,-1.6447,.7694;-1.0767,-.3204,-.1345;-1.3496,1.0171,-.4192;-2.0936,-1.2166,.1919;3.7769,1.8171,1.2648;-3.3995,-.7434,.2346;-2.6711,1.444,-.3751;-3.713,.5824,-.0479;2.9116,2.5587,2.2597;2.3639,-2.7366,-2.0792;3.3017,-1.3531,-2.6922;4.0098,-2.4239,-1.4687;-.558,1.7019,-.683;-1.8733,-2.2471,.4261;4.6442,1.3473,1.7336;4.1311,2.4589,.4554;-4.7351,.9321,-.0141;3.493,3.3579,2.7262;2.0466,3.0064,1.7656;2.5568,1.8865,3.0437; 0.3872771 0.1548495 0.1311816 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= 544 RedAO= T EigKep= 1.21D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 6.03D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.67184040889 -1853.67184040896 -0.000000000073 -1853.67184041 2 1.847969259175e+03 -8.286111585330e+03 2.625171326638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9880 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 96 IRICut= 240 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.22% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.93D-14 1.01D-09 XBig12= 2.22D+02 6.36D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.93D-14 1.01D-09 XBig12= 5.99D+01 1.60D+00. 96 vectors produced by pass 2 Test12= 3.93D-14 1.01D-09 XBig12= 7.19D-01 9.19D-02. 96 vectors produced by pass 3 Test12= 3.93D-14 1.01D-09 XBig12= 5.70D-03 9.39D-03. 96 vectors produced by pass 4 Test12= 3.93D-14 1.01D-09 XBig12= 2.34D-05 5.52D-04. 91 vectors produced by pass 5 Test12= 3.93D-14 1.01D-09 XBig12= 4.33D-08 1.77D-05. 51 vectors produced by pass 6 Test12= 3.93D-14 1.01D-09 XBig12= 6.21D-11 6.86D-07. 3 vectors produced by pass 7 Test12= 3.93D-14 1.01D-09 XBig12= 8.16D-14 3.04D-08. 1 vectors produced by pass 8 Test12= 3.93D-14 1.01D-09 XBig12= 1.12D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 626 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.775 0.482 203.100 -18.193 -12.364 150.880 331.242 4.164 309.883 -33.682 -42.155 237.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59089.600S 2023-01-13T14:14:36.000 -101.57278 -101.57186 -19.21011 -19.20219 -19.15164 -19.14999 -19.14420 -14.41503 -10.36719 -10.33930 -10.33091 -10.29716 -10.26825 -10.26797 -10.26602 -10.25570 -10.21668 -10.21562 -10.21529 -10.19837 -10.18860 -9.48734 -9.48641 -7.25207 -7.25115 -7.24211 -7.24173 -7.24118 -7.24079 -1.17185 -1.14366 -1.10133 -1.07690 -1.06195 -1.00138 -0.93002 -0.89391 -0.85325 -0.84045 -0.80151 -0.78792 -0.76630 -0.71985 -0.70018 -0.68555 -0.65751 -0.62776 -0.62284 -0.60371 -0.57915 -0.55849 -0.53955 -0.53028 -0.52198 -0.51851 -0.49987 -0.49604 -0.48006 -0.47471 -0.46423 -0.46062 -0.45470 -0.44920 -0.44445 -0.44061 -0.43160 -0.42421 -0.41947 -0.41574 -0.41157 -0.40832 -0.39072 -0.38717 -0.38243 -0.36588 -0.35603 -0.34143 -0.34027 -0.33744 -0.33245 -0.32349 -0.31778 -0.30202 -0.27698 -0.27212 -0.06761 -0.05017 -0.04618 -0.04131 -0.01804 -0.00976 0.00140 0.00490 0.01261 0.01823 0.01908 0.02369 0.02760 0.02927 0.03701 0.04162 0.04313 0.04873 0.05193 0.05842 0.06060 0.06618 0.07186 0.07553 0.07680 0.08296 0.08315 0.08807 0.09064 0.09426 0.09773 0.09996 0.10624 0.10879 0.11062 0.11552 0.11744 0.12105 0.12509 0.12533 0.12747 0.13119 0.13592 0.13961 0.14555 0.14938 0.15007 0.15451 0.16318 0.16424 0.16695 0.16988 0.17712 0.17742 0.17918 0.18199 0.18412 0.18868 0.19067 0.19255 0.19402 0.19931 0.20226 0.20663 0.20986 0.21423 0.21726 0.21967 0.22409 0.22484 0.23231 0.23412 0.23496 0.24031 0.24495 0.24661 0.25186 0.25324 0.25497 0.26108 0.26514 0.27242 0.27488 0.27775 0.27954 0.28817 0.29067 0.29930 0.30125 0.30254 0.30566 0.30889 0.31329 0.31676 0.31828 0.32914 0.33216 0.33437 0.33806 0.34681 0.35268 0.35542 0.35729 0.36229 0.36788 0.37529 0.38007 0.38503 0.38961 0.39122 0.39931 0.40224 0.41041 0.41378 0.42745 0.43183 0.44179 0.44765 0.45009 0.45524 0.45653 0.46307 0.46544 0.46813 0.47648 0.48560 0.49661 0.50320 0.50465 0.51579 0.52837 0.53863 0.54402 0.54729 0.54973 0.55489 0.56109 0.57153 0.58428 0.59215 0.59503 0.60264 0.60983 0.61700 0.62363 0.63172 0.63638 0.63742 0.65031 0.65207 0.65606 0.65920 0.66519 0.67376 0.67741 0.67855 0.69105 0.70227 0.70567 0.71359 0.71812 0.72156 0.72600 0.73457 0.74467 0.75328 0.75847 0.76757 0.78986 0.80615 0.81716 0.82769 0.83843 0.83988 0.84655 0.84912 0.85426 0.85885 0.86249 0.86527 0.87198 0.87815 0.88456 0.88506 0.90172 0.91535 0.92969 0.93240 0.94117 0.95107 0.95315 0.96677 0.98280 0.98482 1.00140 1.00434 1.01382 1.02384 1.03239 1.03917 1.04785 1.07527 1.09150 1.09383 1.10214 1.11330 1.12126 1.13625 1.14997 1.16119 1.17029 1.18031 1.18969 1.19180 1.19949 1.20165 1.21350 1.21750 1.22800 1.23013 1.23463 1.24499 1.25893 1.26370 1.27438 1.28655 1.29772 1.30712 1.31418 1.33356 1.33808 1.37115 1.37649 1.39091 1.41092 1.44088 1.44571 1.45510 1.46505 1.48112 1.49760 1.49888 1.50757 1.51269 1.51807 1.52887 1.54361 1.54805 1.55607 1.56525 1.57280 1.57690 1.58599 1.59203 1.59456 1.59774 1.61309 1.62961 1.64182 1.65671 1.66053 1.66379 1.67674 1.68609 1.69794 1.71033 1.72024 1.73606 1.75113 1.75654 1.76958 1.79902 1.81151 1.81457 1.82221 1.84661 1.85908 1.87083 1.89066 1.89933 1.91726 1.92101 1.92699 1.94392 1.94920 1.96209 1.97671 1.98511 1.99740 2.01168 2.02751 2.02975 2.04091 2.06069 2.06691 2.08366 2.11129 2.11703 2.13738 2.15690 2.17449 2.18843 2.19988 2.23026 2.23268 2.25821 2.27761 2.28310 2.29050 2.30492 2.33168 2.33866 2.34404 2.40507 2.43369 2.44183 2.44530 2.46048 2.48589 2.49283 2.49705 2.49788 2.52679 2.53800 2.53935 2.54875 2.55319 2.56327 2.57549 2.59244 2.61457 2.62500 2.63716 2.64024 2.65114 2.66635 2.67640 2.69694 2.69985 2.71619 2.72652 2.73878 2.75063 2.76400 2.77278 2.78634 2.79880 2.80306 2.82090 2.83606 2.84555 2.86192 2.87902 2.88884 2.89647 2.90728 2.91288 2.93904 2.94620 2.95163 2.96926 2.99348 3.00966 3.02628 3.06003 3.06528 3.08868 3.11590 3.14986 3.15869 3.16311 3.18223 3.20918 3.22258 3.23196 3.26677 3.27793 3.33200 3.33870 3.36024 3.36968 3.38053 3.42690 3.43965 3.50096 3.51343 3.55785 3.59422 3.59618 3.61289 3.70353 3.71563 3.77289 3.78162 3.79410 3.79712 3.80254 3.80635 3.83816 3.89151 3.95274 3.97503 4.03608 4.07421 4.09343 4.10771 4.11502 4.13150 4.16587 4.24372 4.28699 4.80869 4.82182 4.98762 5.00343 5.05368 5.07765 5.10822 5.12298 5.18364 5.20986 5.26854 5.38425 5.39983 5.63659 5.69574 5.79467 5.85782 5.90657 9.75746 9.78486 23.51395 23.73591 23.82760 23.84324 23.85210 23.85773 23.89511 23.92041 23.95045 23.96412 24.03641 24.04117 24.12836 25.81706 25.82472 26.09063 26.17895 26.59818 26.60091 35.53361 49.89321 49.90378 49.98779 50.03596 50.06840 215.74641 215.77902 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.409695 0.431250 0.050480 -0.030546 -0.221368 -0.214262 -0.282267 0.372020 -0.404242 -0.277296 -0.407512 0.255766 0.359176 -1.324596 -0.187144 -0.382314 0.031863 0.831358 0.792964 -1.115018 -0.552588 0.162235 0.200225 0.183650 0.165614 0.164068 0.172473 0.173460 0.176162 0.155617 0.151975 0.159102 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O O O N C C C C C C C C C C C C C 0.409695 0.431250 0.050480 -0.030546 -0.221368 -0.214262 -0.282267 0.372020 -0.404242 -0.277296 0.138598 0.255766 0.359176 -1.324596 -0.021531 -0.218246 0.377795 0.831358 0.792964 -0.938856 -0.085894 0.00000 4.33164539e-01 5.22769496e-01 1.26114982e-01 2.43774770e+02 4.81693116e-01 2.03100483e+02 -1.81928953e+01 -1.23640476e+01 1.50879898e+02 0.0015 0.0017 0.0026 0.9381 1.8226 2.7517 18.9520 20.3622 34.3105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9511 20.3611 34.3097 63.2035 67.7638 75.6064 95.4152 127.7454 141.5149 163.6405 165.7826 193.7295 207.8498 211.4640 241.8286 253.9201 262.6945 283.8226 294.3293 305.4609 326.7586 367.3854 400.6401 409.2188 436.5381 489.1325 498.7307 533.8893 537.8349 576.0441 628.3691 647.4285 682.3693 705.7332 745.9573 763.7534 794.4589 806.4721 816.8257 830.2105 872.6180 874.9671 886.0010 892.9465 903.5744 961.9803 974.5193 1014.0356 1032.1911 1056.9440 1124.0446 1133.4817 1144.0765 1145.2570 1162.7542 1175.6899 1177.7848 1226.2987 1246.6389 1276.3708 1287.0378 1301.6645 1335.9572 1394.5811 1399.3511 1417.8507 1431.5497 1462.7201 1475.2390 1482.8043 1486.0434 1486.5991 1499.9562 1516.5353 1609.0733 1625.5969 1803.6749 1820.1223 1884.1859 3038.1047 3055.5005 3055.9588 3094.0837 3108.0255 3120.5178 3134.4795 3144.6587 3218.8782 3234.3212 3234.8647 5.3659 6.3016 4.6612 9.1173 4.1527 6.9644 3.6340 10.7289 3.7182 11.4095 8.4260 4.3849 4.6806 1.0800 3.4939 1.7419 5.1541 2.6822 8.0636 6.5970 4.9337 8.2566 5.1956 8.7547 8.9714 5.3701 6.8906 5.6224 6.1162 5.5458 8.0792 8.8974 2.5511 6.7548 8.8440 10.7309 5.1928 9.5733 1.7253 2.2837 1.6877 2.6184 1.3737 1.5242 5.0130 2.9133 2.8077 6.1540 2.9080 6.4585 2.7535 2.1011 1.7615 2.1845 3.3357 1.5469 5.7637 4.9905 4.7078 6.4786 1.9164 1.0958 2.4962 4.3504 1.3774 1.2603 1.3620 2.9026 3.6939 1.0524 1.0565 1.0373 1.0507 1.0840 6.8542 6.0171 12.6291 12.4877 12.9658 1.0349 1.0355 1.0568 1.1076 1.1011 1.1063 1.1034 1.1036 1.0931 1.0932 1.0928 0.0011 0.0015 0.0032 0.0215 0.0112 0.0235 0.0195 0.1032 0.0439 0.1800 0.1364 0.0970 0.1191 0.0285 0.1204 0.0662 0.2096 0.1273 0.4116 0.3627 0.3104 0.6566 0.4914 0.8638 1.0073 0.7570 1.0098 0.9442 1.0424 1.0842 1.8795 2.1973 0.6999 1.9822 2.8995 3.6880 1.9310 3.6685 0.6782 0.9274 0.7572 1.1810 0.6353 0.7161 2.4115 1.5884 1.5710 3.7283 1.8254 4.2510 2.0498 1.5905 1.3585 1.6881 2.6571 1.2598 4.7107 4.4217 4.3107 6.2185 1.8704 1.0939 2.6249 4.9851 1.5892 1.4928 1.6445 3.6590 4.7366 1.3633 1.3746 1.3507 1.3928 1.4689 10.4558 9.3684 24.2069 24.3744 27.1204 5.6282 5.6962 5.8147 6.2476 6.2665 6.3469 6.3874 6.4303 6.6732 6.7380 6.7374 0.5026 0.0679 0.4591 0.3666 0.7028 1.1091 0.5989 3.9937 2.1053 0.1248 1.1254 3.6336 0.2842 0.3866 0.1052 2.6825 0.1139 2.9020 6.5292 1.2599 7.8428 5.9834 8.1757 4.9284 5.6293 0.9948 5.7035 5.0347 6.0584 1.2079 9.1405 10.3056 17.0438 35.5753 23.0708 16.2331 16.7302 91.0249 1.9870 1.6295 48.9415 12.8402 0.4552 4.7469 17.8757 6.3417 8.0281 1.0290 55.2936 42.3453 43.4269 51.2011 8.5585 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1853.6718404 5.61E-9 4.111E-6 0.2270633 0.2470607 -1853.4247797 -1853.4238355 -1853.4962845 -0.1556308,-8.556775,8.7124058,2.3813192,3.3904506,6.566109 C01 [X(C13H11Cl2N1O5)] -0.3917376 0.0501019 -0.5664415 -0.4679223 0.2318301 -0.2985041 0.2513627 -0.2050911 0.2128449 -0.3305912 0.208585 -0.3344116 -0.1666077 -0.0939573 0.1817262 -0.116734 -0.2064362 0.2974649 0.2334795 0.2890414 -0.5994137 -1.4210562 0.3832533 0.0587382 0.353056 -0.7120416 0.0499632 0.1689475 0.0164001 -0.3887474 -0.6714247 0.1611712 -0.0054692 0.0948466 -0.5498336 -0.6023331 -0.1723599 -0.5980752 -1.5095225 -0.5920997 -0.1315393 0.0411306 0.184591 -1.135346 0.123721 0.012823 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4271,-1.3984,1.9072;3.2368,1.4182,-2.5696;-2.3703,-.8187,1.4984;-2.9707,-.2743,-1.146;-1.0215,2.1511,.1949;-4.6665,.9196,-.2472;-.6074,-2.2236,1.5184;-.404,-.0242,.762;-2.6428,.5287,1.0483;-1.2733,1.0475,.6014;-3.2503,1.355,2.1629;-3.5724,.4292,-.1835;-1.0757,-1.1526,1.2817;.9785,-.0184,.4104;1.3714,.6164,-.7674;1.9059,-.639,1.2463;-3.7216,-.492,-2.3768;3.2448,-.6177,.8746;2.7218,.6224,-1.094;3.677,.0094,-.2898;-2.8296,-1.2832,-3.3079;-2.588,1.3512,3.0299;-3.3866,2.3794,1.8157;-4.2207,.9442,2.4399;.6487,1.1052,-1.403;1.5928,-1.1417,2.1488;-4.6398,-1.0261,-2.1231;-3.9947,.4836,-2.7846;4.7231,.0198,-.5609;-3.3569,-1.4732,-4.2461;-1.9149,-.7309,-3.5333;-2.5577,-2.2429,-2.8638; Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4271,-1.3984,1.9072;3.2368,1.4182,-2.5696;-2.3703,-.8187,1.4984;-2.9707,-.2743,-1.146;-1.0215,2.1511,.1949;-4.6665,.9196,-.2472;-.6074,-2.2236,1.5184;-.404,-.0242,.762;-2.6428,.5287,1.0483;-1.2733,1.0475,.6014;-3.2503,1.355,2.1629;-3.5724,.4292,-.1835;-1.0757,-1.1526,1.2817;.9785,-.0184,.4104;1.3714,.6164,-.7674;1.9059,-.639,1.2463;-3.7216,-.492,-2.3768;3.2448,-.6177,.8746;2.7218,.6224,-1.094;3.677,.0094,-.2898;-2.8296,-1.2832,-3.3079;-2.588,1.3512,3.0299;-3.3866,2.3794,1.8157;-4.2207,.9442,2.4399;.6487,1.1052,-1.403;1.5928,-1.1417,2.1488;-4.6398,-1.0261,-2.1231;-3.9947,.4836,-2.7846;4.7231,.0198,-.5609;-3.3569,-1.4732,-4.2461;-1.9149,-.7309,-3.5333;-2.5577,-2.2429,-2.8638; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/chlozolinate/gaussian/gas/CONF13/ #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 chlozolinate CONF13 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 565 A 544 A 544 878 565 85 85 1959.3355154247 32 32 32 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 -0.0363563166 0.000000 5.421351 0.000000 6.834361 7.279485 0.000000 8.081702 6.589690 2.765794 0.000000 6.724464 5.129563 3.512529 3.388244 0.000000 9.628554 8.252499 3.367690 2.260332 3.872724 0.000000 5.116487 6.689617 2.254384 4.060060 4.589247 5.428992 0.000000 5.151648 5.141497 2.244951 3.208003 2.331302 4.480906 2.334686 0.000000 7.378016 6.960505 1.446481 2.359480 2.447207 2.434441 3.455317 2.323752 0.000000 6.338956 5.525705 2.343175 2.771632 1.202760 3.500045 3.461843 1.389269 1.531075 0.000000 8.160233 8.030050 2.437357 3.698834 3.077998 2.829051 4.495208 3.459193 1.514654 2.537922 0.000000 8.467794 7.282537 2.414779 1.335391 3.100800 1.200706 4.327288 3.337425 1.546410 2.506815 2.542914 0.000000 5.543700 6.327601 1.354440 3.202583 3.478301 4.418814 1.192638 1.412276 2.310219 2.311332 3.434141 3.298905 0.000000 4.004688 4.005424 3.610957 4.252619 2.958583 5.760122 2.933568 1.426555 3.717535 2.498675 4.779143 4.611292 2.503110 0.000000 4.533244 2.714770 4.603690 4.448714 3.001244 6.067889 4.148040 2.429345 4.406602 3.009025 5.521985 4.981673 3.649226 1.394495 0.000000 2.714774 4.534713 4.287427 5.444061 4.178487 6.917854 2.983581 2.438878 4.700358 3.656162 5.603800 5.761706 3.025731 1.394225 2.432434 0.000000 9.250760 7.218356 4.117064 1.458141 4.570593 2.724145 5.279185 4.591070 3.733225 4.151417 4.923653 2.383577 4.563187 5.484947 5.455066 6.694615 0.000000 1.753191 4.000863 5.653210 6.544716 5.131220 8.136977 4.222853 3.698433 6.000644 4.822926 6.909207 6.977774 4.372450 2.389661 2.780056 1.389661 7.688839 0.000000 3.999841 1.753742 5.892985 5.763007 4.243927 7.442667 5.099802 3.692400 5.777298 4.360792 6.841805 6.362658 4.818305 2.390185 1.389363 2.780970 6.663752 2.384677 0.000000 2.714954 2.715879 6.360280 6.708659 5.186319 8.393136 5.158626 4.214485 6.480708 5.135907 7.470839 7.262305 5.138858 2.787957 2.431539 2.432388 7.703692 1.391302 1.391032 0.000000 8.937036 6.681565 4.850475 2.389883 5.228127 4.194603 5.395878 4.902336 4.721643 4.810096 6.088201 3.639458 4.915089 5.470625 5.264142 6.601581 1.512799 7.405015 6.273055 7.288073 0.000000 7.617948 8.080008 2.664861 4.497469 3.336304 3.904601 4.357444 3.435861 2.146292 2.778163 1.091072 3.485036 3.407702 4.632258 5.535053 5.228540 5.823712 6.522539 6.762576 7.216030 6.867789 0.000000 8.679572 8.001453 3.370665 3.998338 2.876219 2.832736 5.385225 3.972873 2.137137 2.777485 1.090234 2.799028 4.254492 5.174811 5.693803 6.119304 5.092560 7.337832 6.990458 7.742388 6.322641 1.780286 0.000000 8.975329 8.996235 2.723632 3.988188 4.090340 2.723882 4.892921 4.280211 2.144534 3.475254 1.089529 2.750963 3.953363 5.663672 6.454899 6.439451 5.050982 7.786072 7.796820 8.408222 6.319276 1.783103 1.773411 0.000000 5.612604 2.856031 4.607984 3.881929 2.537099 5.442598 4.603552 2.659115 4.144231 2.777618 5.289594 4.445381 3.908801 2.158584 1.079399 3.411915 4.753835 3.859416 2.150904 3.407429 4.629436 5.494305 5.316684 6.205171 0.000000 2.856174 5.614103 4.029095 5.695064 4.636234 7.012046 2.531549 2.675630 4.684177 3.924458 5.448779 5.881039 2.805829 2.158951 3.412359 1.079472 7.010451 2.151087 3.860369 3.408123 7.025171 4.946737 6.107687 6.183245 4.307503 0.000000 9.929257 8.259131 4.278846 2.074974 5.344109 2.702909 5.563663 5.222008 4.057438 4.801642 5.096042 2.649368 4.930670 6.244959 6.377299 7.372141 1.092100 8.445042 7.613782 8.579153 2.178638 6.034485 5.355533 4.987831 5.747060 7.556915 0.000000 9.822533 7.294782 4.762201 2.075567 4.527465 2.660806 6.108896 5.072444 4.064536 4.380545 5.078462 2.635668 5.266215 5.932401 5.734283 7.233650 1.092057 8.186130 6.927441 8.081114 2.180118 6.044848 5.012599 5.249579 4.884319 7.628897 1.770002 0.000000 2.861908 2.863423 7.433766 7.721684 6.173703 9.437883 6.145792 5.295241 7.556790 6.193917 8.530963 8.314174 6.196478 3.868715 3.410650 3.411271 8.652926 2.157010 2.156951 1.080758 8.141714 8.253464 8.774051 9.478987 4.299757 4.300079 9.549759 9.008915 0.000000 9.922667 7.392317 5.865258 3.346221 6.189677 4.840707 6.430576 5.991706 5.705085 5.847549 7.006079 4.491128 5.988655 6.526536 6.230920 7.652412 2.142443 8.398522 7.160854 8.205247 1.092875 7.842797 7.182526 7.161891 5.547600 8.093448 2.520523 2.524275 9.005319 0.000000 8.382465 5.664477 5.053061 2.650032 4.796204 4.592879 5.427483 4.607840 4.807004 4.546474 6.211344 3.913338 4.905824 4.942942 4.501672 6.119775 2.158444 6.787083 5.411158 6.506749 1.092098 6.918421 6.360153 6.618292 3.805427 6.690211 3.082369 2.522163 7.311743 1.771568 0.000000 8.500736 6.860415 4.592582 2.645106 5.569779 4.614687 4.796560 4.765199 4.795083 4.948103 6.220239 3.918341 4.535436 5.307881 5.292261 6.276040 2.158144 7.091184 6.262204 7.111220 1.091893 6.903195 6.629468 6.407170 4.860475 6.600345 2.522738 3.083047 7.964478 1.772614 1.774213 0.000000 C13H11Cl2NO5 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 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.693,-1.8514,.65;-3.0357,3.1216,-.7331;2.1377,-1.8659,.4293;2.9534,.7648,.6812;1.0489,.3296,-2.0871;4.6436,.1003,-.6645;.3039,-2.1334,1.7129;.275,-.7738,-.1848;2.5145,-1.0788,-.7243;1.2106,-.391,-1.1378;3.0854,-1.9622,-1.8142;3.5226,-.0072,-.2479;.8455,-1.6447,.7694;-1.0767,-.3204,-.1345;-1.3496,1.0171,-.4192;-2.0936,-1.2166,.1919;3.7769,1.8171,1.2648;-3.3995,-.7434,.2346;-2.6711,1.444,-.3751;-3.713,.5824,-.0479;2.9116,2.5587,2.2597;2.3639,-2.7366,-2.0792;3.3017,-1.3531,-2.6922;4.0098,-2.4239,-1.4687;-.558,1.7019,-.683;-1.8733,-2.2471,.4261;4.6442,1.3473,1.7336;4.1311,2.4589,.4554;-4.7351,.9321,-.0141;3.493,3.3579,2.7262;2.0466,3.0064,1.7656;2.5568,1.8865,3.0437; 0.3872771 0.1548495 0.1311816 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= 544 RedAO= T EigKep= 1.21D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 6.03D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.67184040887 -1853.67184041 1 1.847969259310e+03 -8.286111588363e+03 2.625171329536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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. PT525.500S 2023-01-13T14:14:59.000 -101.57278 -101.57186 -19.21011 -19.20219 -19.15164 -19.14999 -19.14420 -14.41503 -10.36719 -10.33930 -10.33091 -10.29716 -10.26825 -10.26797 -10.26602 -10.25570 -10.21668 -10.21562 -10.21529 -10.19837 -10.18860 -9.48734 -9.48641 -7.25207 -7.25115 -7.24211 -7.24173 -7.24118 -7.24079 -1.17185 -1.14366 -1.10133 -1.07690 -1.06195 -1.00138 -0.93002 -0.89391 -0.85325 -0.84045 -0.80151 -0.78792 -0.76630 -0.71985 -0.70018 -0.68555 -0.65751 -0.62776 -0.62284 -0.60371 -0.57915 -0.55849 -0.53955 -0.53028 -0.52198 -0.51851 -0.49987 -0.49604 -0.48006 -0.47471 -0.46423 -0.46062 -0.45470 -0.44920 -0.44445 -0.44061 -0.43160 -0.42421 -0.41947 -0.41574 -0.41157 -0.40832 -0.39072 -0.38717 -0.38243 -0.36588 -0.35603 -0.34143 -0.34027 -0.33744 -0.33245 -0.32349 -0.31778 -0.30202 -0.27698 -0.27212 -0.06761 -0.05017 -0.04618 -0.04131 -0.01804 -0.00976 0.00140 0.00490 0.01261 0.01823 0.01908 0.02369 0.02760 0.02927 0.03701 0.04162 0.04313 0.04873 0.05193 0.05842 0.06060 0.06618 0.07186 0.07553 0.07680 0.08296 0.08315 0.08807 0.09064 0.09426 0.09773 0.09996 0.10624 0.10879 0.11062 0.11552 0.11744 0.12105 0.12509 0.12533 0.12747 0.13119 0.13592 0.13961 0.14555 0.14938 0.15007 0.15451 0.16318 0.16424 0.16695 0.16988 0.17712 0.17742 0.17918 0.18199 0.18412 0.18868 0.19067 0.19255 0.19402 0.19931 0.20226 0.20663 0.20986 0.21423 0.21726 0.21967 0.22409 0.22484 0.23231 0.23412 0.23496 0.24031 0.24495 0.24661 0.25186 0.25324 0.25497 0.26108 0.26514 0.27242 0.27488 0.27775 0.27954 0.28817 0.29067 0.29930 0.30125 0.30254 0.30566 0.30889 0.31329 0.31676 0.31828 0.32914 0.33216 0.33437 0.33806 0.34681 0.35268 0.35542 0.35729 0.36229 0.36788 0.37529 0.38007 0.38503 0.38961 0.39122 0.39931 0.40224 0.41041 0.41378 0.42745 0.43183 0.44179 0.44765 0.45009 0.45524 0.45653 0.46307 0.46544 0.46813 0.47648 0.48560 0.49661 0.50320 0.50465 0.51579 0.52837 0.53863 0.54402 0.54729 0.54973 0.55489 0.56109 0.57153 0.58428 0.59215 0.59503 0.60264 0.60983 0.61700 0.62363 0.63172 0.63638 0.63742 0.65031 0.65207 0.65606 0.65920 0.66519 0.67376 0.67741 0.67855 0.69105 0.70227 0.70567 0.71359 0.71812 0.72156 0.72600 0.73457 0.74467 0.75328 0.75847 0.76757 0.78986 0.80615 0.81716 0.82769 0.83843 0.83988 0.84655 0.84912 0.85426 0.85885 0.86249 0.86527 0.87198 0.87815 0.88456 0.88506 0.90172 0.91535 0.92969 0.93240 0.94117 0.95107 0.95315 0.96677 0.98280 0.98482 1.00140 1.00434 1.01382 1.02384 1.03239 1.03917 1.04785 1.07527 1.09150 1.09383 1.10214 1.11330 1.12126 1.13625 1.14997 1.16119 1.17029 1.18031 1.18969 1.19180 1.19949 1.20165 1.21350 1.21750 1.22800 1.23013 1.23463 1.24499 1.25893 1.26370 1.27438 1.28655 1.29772 1.30712 1.31418 1.33356 1.33808 1.37115 1.37649 1.39091 1.41092 1.44088 1.44571 1.45510 1.46505 1.48112 1.49760 1.49888 1.50757 1.51269 1.51807 1.52887 1.54361 1.54805 1.55607 1.56525 1.57280 1.57690 1.58599 1.59203 1.59456 1.59774 1.61309 1.62961 1.64182 1.65671 1.66053 1.66379 1.67674 1.68609 1.69794 1.71033 1.72024 1.73606 1.75113 1.75654 1.76958 1.79902 1.81151 1.81457 1.82221 1.84661 1.85908 1.87083 1.89066 1.89933 1.91726 1.92101 1.92699 1.94392 1.94920 1.96209 1.97671 1.98511 1.99740 2.01168 2.02751 2.02975 2.04091 2.06069 2.06691 2.08366 2.11129 2.11703 2.13738 2.15690 2.17449 2.18843 2.19988 2.23026 2.23268 2.25821 2.27761 2.28310 2.29050 2.30492 2.33168 2.33866 2.34404 2.40507 2.43369 2.44183 2.44530 2.46048 2.48589 2.49283 2.49705 2.49788 2.52679 2.53800 2.53935 2.54875 2.55319 2.56327 2.57549 2.59244 2.61457 2.62500 2.63716 2.64024 2.65114 2.66635 2.67640 2.69694 2.69985 2.71619 2.72652 2.73878 2.75063 2.76400 2.77278 2.78634 2.79880 2.80306 2.82090 2.83606 2.84555 2.86192 2.87902 2.88884 2.89647 2.90728 2.91288 2.93904 2.94620 2.95163 2.96926 2.99348 3.00966 3.02628 3.06003 3.06528 3.08868 3.11590 3.14986 3.15869 3.16311 3.18223 3.20918 3.22258 3.23196 3.26677 3.27793 3.33200 3.33870 3.36024 3.36968 3.38053 3.42690 3.43965 3.50096 3.51343 3.55785 3.59422 3.59618 3.61289 3.70353 3.71563 3.77289 3.78162 3.79410 3.79712 3.80254 3.80635 3.83816 3.89151 3.95274 3.97503 4.03608 4.07421 4.09343 4.10771 4.11502 4.13150 4.16587 4.24372 4.28699 4.80869 4.82182 4.98762 5.00343 5.05368 5.07765 5.10822 5.12298 5.18364 5.20986 5.26854 5.38425 5.39983 5.63659 5.69574 5.79467 5.85782 5.90657 9.75746 9.78486 23.51395 23.73591 23.82760 23.84324 23.85210 23.85773 23.89511 23.92041 23.95045 23.96412 24.03641 24.04117 24.12836 25.81706 25.82472 26.09063 26.17895 26.59818 26.60091 35.53361 49.89321 49.90378 49.98779 50.03596 50.06840 215.74641 215.77902 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.409695 0.431250 0.050480 -0.030546 -0.221368 -0.214262 -0.282267 0.372020 -0.404242 -0.277296 -0.407512 0.255766 0.359176 -1.324596 -0.187144 -0.382314 0.031863 0.831358 0.792964 -1.115018 -0.552588 0.162235 0.200225 0.183651 0.165614 0.164068 0.172473 0.173460 0.176162 0.155617 0.151975 0.159102 -0.00000 1.1010 1.3287 0.3206 1.7551 -137.1815 -132.7731 -141.7310 3.4299 5.6521 13.4236 0.0470 4.4555 -4.5025 3.4299 5.6521 13.4236 -20.9906 10.2711 9.6969 35.3201 21.2149 31.0990 22.4556 6.5571 -10.7499 24.7564 -7393.4273 -2382.4858 -1087.0625 6.7154 151.1142 63.3980 30.1568 13.8044 30.8912 -1515.8653 -1340.4693 -584.7357 71.0186 -1.9107 11.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-13T00:00:00.000 0 Wavefunction chlozolinate CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1853.6718404 RMSD=3.293e-09 Dipole=-0.3917376,0.0501017,-0.5664418 Quadrupole=-0.1556343,-8.5567738,8.7124081,2.3813206,3.3904491,6.5661082 PG=C01 [X(C13H11Cl2N1O5)] 0 4.4271370189 -1.3983816962 1.9071705733 0 3.236751882 1.4181580402 -2.5695620384 0 -2.3703141239 -0.8186863834 1.4983902733 0 -2.9707400152 -0.2743328102 -1.1459973308 0 -1.021519265 2.151090349 0.1949190027 0 -4.6665225985 0.9196304501 -0.2471805229 0 -0.6073672982 -2.2236293637 1.5183600633 0 -0.4039942506 -0.0242306903 0.7620252968 0 -2.6427808667 0.5286978829 1.0482522557 0 -1.2733211027 1.0474743012 0.6014403967 0 -3.2503000121 1.3549760719 2.1628649339 0 -3.5723809679 0.4292220199 -0.1835480796 0 -1.075685246 -1.152613004 1.2817440527 0 0.9785394016 -0.0183649929 0.4104216103 0 1.3714144424 0.6164143843 -0.7674247294 0 1.9059198048 -0.6389775587 1.2462861183 0 -3.721617184 -0.4919795371 -2.3768458544 0 3.2447776459 -0.6176972734 0.8745825304 0 2.721834741 0.6224052175 -1.0940112303 0 3.6770004415 0.0093836881 -0.2897520488 0 -2.8296145388 -1.2832072685 -3.3078939391 0 -2.5880067025 1.3512213403 3.0299238401 0 -3.3866242112 2.3794126956 1.8156543236 0 -4.2206874107 0.9442471988 2.4398548604 0 0.6487005617 1.1051550377 -1.4029718315 0 1.5927997284 -1.1416966439 2.1487766337 0 -4.6397568006 -1.0261241915 -2.1230907672 0 -3.9947209792 0.4835959035 -2.7845898043 0 4.7231273241 0.019821444 -0.5609474748 0 -3.3568529237 -1.4731768781 -4.2461401689 0 -1.9148672329 -0.7308560592 -3.533336661 0 -2.5576731267 -2.2429044893 -2.8637543874 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] 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 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4271,-1.3984,1.9072;3.2368,1.4182,-2.5696;-2.3703,-.8187,1.4984;-2.9707,-.2743,-1.146;-1.0215,2.1511,.1949;-4.6665,.9196,-.2472;-.6074,-2.2236,1.5184;-.404,-.0242,.762;-2.6428,.5287,1.0483;-1.2733,1.0475,.6014;-3.2503,1.355,2.1629;-3.5724,.4292,-.1835;-1.0757,-1.1526,1.2817;.9785,-.0184,.4104;1.3714,.6164,-.7674;1.9059,-.639,1.2463;-3.7216,-.492,-2.3768;3.2448,-.6177,.8746;2.7218,.6224,-1.094;3.677,.0094,-.2898;-2.8296,-1.2832,-3.3079;-2.588,1.3512,3.0299;-3.3866,2.3794,1.8157;-4.2207,.9442,2.4399;.6487,1.1052,-1.403;1.5928,-1.1417,2.1488;-4.6398,-1.0261,-2.1231;-3.9947,.4836,-2.7846;4.7231,.0198,-.5609;-3.3569,-1.4732,-4.2461;-1.9149,-.7309,-3.5333;-2.5577,-2.2429,-2.8638; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/chlozolinate/gaussian/gas/CONF13/ #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 chlozolinate CONF13 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 565 A 544 A 544 878 565 85 85 1959.3355154247 32 32 32 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 -0.0363563166 0.000000 5.421351 0.000000 6.834361 7.279485 0.000000 8.081702 6.589690 2.765794 0.000000 6.724464 5.129563 3.512529 3.388244 0.000000 9.628554 8.252499 3.367690 2.260332 3.872724 0.000000 5.116487 6.689617 2.254384 4.060060 4.589247 5.428992 0.000000 5.151648 5.141497 2.244951 3.208003 2.331302 4.480906 2.334686 0.000000 7.378016 6.960505 1.446481 2.359480 2.447207 2.434441 3.455317 2.323752 0.000000 6.338956 5.525705 2.343175 2.771632 1.202760 3.500045 3.461843 1.389269 1.531075 0.000000 8.160233 8.030050 2.437357 3.698834 3.077998 2.829051 4.495208 3.459193 1.514654 2.537922 0.000000 8.467794 7.282537 2.414779 1.335391 3.100800 1.200706 4.327288 3.337425 1.546410 2.506815 2.542914 0.000000 5.543700 6.327601 1.354440 3.202583 3.478301 4.418814 1.192638 1.412276 2.310219 2.311332 3.434141 3.298905 0.000000 4.004688 4.005424 3.610957 4.252619 2.958583 5.760122 2.933568 1.426555 3.717535 2.498675 4.779143 4.611292 2.503110 0.000000 4.533244 2.714770 4.603690 4.448714 3.001244 6.067889 4.148040 2.429345 4.406602 3.009025 5.521985 4.981673 3.649226 1.394495 0.000000 2.714774 4.534713 4.287427 5.444061 4.178487 6.917854 2.983581 2.438878 4.700358 3.656162 5.603800 5.761706 3.025731 1.394225 2.432434 0.000000 9.250760 7.218356 4.117064 1.458141 4.570593 2.724145 5.279185 4.591070 3.733225 4.151417 4.923653 2.383577 4.563187 5.484947 5.455066 6.694615 0.000000 1.753191 4.000863 5.653210 6.544716 5.131220 8.136977 4.222853 3.698433 6.000644 4.822926 6.909207 6.977774 4.372450 2.389661 2.780056 1.389661 7.688839 0.000000 3.999841 1.753742 5.892985 5.763007 4.243927 7.442667 5.099802 3.692400 5.777298 4.360792 6.841805 6.362658 4.818305 2.390185 1.389363 2.780970 6.663752 2.384677 0.000000 2.714954 2.715879 6.360280 6.708659 5.186319 8.393136 5.158626 4.214485 6.480708 5.135907 7.470839 7.262305 5.138858 2.787957 2.431539 2.432388 7.703692 1.391302 1.391032 0.000000 8.937036 6.681565 4.850475 2.389883 5.228127 4.194603 5.395878 4.902336 4.721643 4.810096 6.088201 3.639458 4.915089 5.470625 5.264142 6.601581 1.512799 7.405015 6.273055 7.288073 0.000000 7.617948 8.080008 2.664861 4.497469 3.336304 3.904601 4.357444 3.435861 2.146292 2.778163 1.091072 3.485036 3.407702 4.632258 5.535053 5.228540 5.823712 6.522539 6.762576 7.216030 6.867789 0.000000 8.679572 8.001453 3.370665 3.998338 2.876219 2.832736 5.385225 3.972873 2.137137 2.777485 1.090234 2.799028 4.254492 5.174811 5.693803 6.119304 5.092560 7.337832 6.990458 7.742388 6.322641 1.780286 0.000000 8.975329 8.996235 2.723632 3.988188 4.090340 2.723882 4.892921 4.280211 2.144534 3.475254 1.089529 2.750963 3.953363 5.663672 6.454899 6.439451 5.050982 7.786072 7.796820 8.408222 6.319276 1.783103 1.773411 0.000000 5.612604 2.856031 4.607984 3.881929 2.537099 5.442598 4.603552 2.659115 4.144231 2.777618 5.289594 4.445381 3.908801 2.158584 1.079399 3.411915 4.753835 3.859416 2.150904 3.407429 4.629436 5.494305 5.316684 6.205171 0.000000 2.856174 5.614103 4.029095 5.695064 4.636234 7.012046 2.531549 2.675630 4.684177 3.924458 5.448779 5.881039 2.805829 2.158951 3.412359 1.079472 7.010451 2.151087 3.860369 3.408123 7.025171 4.946737 6.107687 6.183245 4.307503 0.000000 9.929257 8.259131 4.278846 2.074974 5.344109 2.702909 5.563663 5.222008 4.057438 4.801642 5.096042 2.649368 4.930670 6.244959 6.377299 7.372141 1.092100 8.445042 7.613782 8.579153 2.178638 6.034485 5.355533 4.987831 5.747060 7.556915 0.000000 9.822533 7.294782 4.762201 2.075567 4.527465 2.660806 6.108896 5.072444 4.064536 4.380545 5.078462 2.635668 5.266215 5.932401 5.734283 7.233650 1.092057 8.186130 6.927441 8.081114 2.180118 6.044848 5.012599 5.249579 4.884319 7.628897 1.770002 0.000000 2.861908 2.863423 7.433766 7.721684 6.173703 9.437883 6.145792 5.295241 7.556790 6.193917 8.530963 8.314174 6.196478 3.868715 3.410650 3.411271 8.652926 2.157010 2.156951 1.080758 8.141714 8.253464 8.774051 9.478987 4.299757 4.300079 9.549759 9.008915 0.000000 9.922667 7.392317 5.865258 3.346221 6.189677 4.840707 6.430576 5.991706 5.705085 5.847549 7.006079 4.491128 5.988655 6.526536 6.230920 7.652412 2.142443 8.398522 7.160854 8.205247 1.092875 7.842797 7.182526 7.161891 5.547600 8.093448 2.520523 2.524275 9.005319 0.000000 8.382465 5.664477 5.053061 2.650032 4.796204 4.592879 5.427483 4.607840 4.807004 4.546474 6.211344 3.913338 4.905824 4.942942 4.501672 6.119775 2.158444 6.787083 5.411158 6.506749 1.092098 6.918421 6.360153 6.618292 3.805427 6.690211 3.082369 2.522163 7.311743 1.771568 0.000000 8.500736 6.860415 4.592582 2.645106 5.569779 4.614687 4.796560 4.765199 4.795083 4.948103 6.220239 3.918341 4.535436 5.307881 5.292261 6.276040 2.158144 7.091184 6.262204 7.111220 1.091893 6.903195 6.629468 6.407170 4.860475 6.600345 2.522738 3.083047 7.964478 1.772614 1.774213 0.000000 C13H11Cl2NO5 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 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.693,-1.8514,.65;-3.0357,3.1216,-.7331;2.1377,-1.8659,.4293;2.9534,.7648,.6812;1.0489,.3296,-2.0871;4.6436,.1003,-.6645;.3039,-2.1334,1.7129;.275,-.7738,-.1848;2.5145,-1.0788,-.7243;1.2106,-.391,-1.1378;3.0854,-1.9622,-1.8142;3.5226,-.0072,-.2479;.8455,-1.6447,.7694;-1.0767,-.3204,-.1345;-1.3496,1.0171,-.4192;-2.0936,-1.2166,.1919;3.7769,1.8171,1.2648;-3.3995,-.7434,.2346;-2.6711,1.444,-.3751;-3.713,.5824,-.0479;2.9116,2.5587,2.2597;2.3639,-2.7366,-2.0792;3.3017,-1.3531,-2.6922;4.0098,-2.4239,-1.4687;-.558,1.7019,-.683;-1.8733,-2.2471,.4261;4.6442,1.3473,1.7336;4.1311,2.4589,.4554;-4.7351,.9321,-.0141;3.493,3.3579,2.7262;2.0466,3.0064,1.7656;2.5568,1.8865,3.0437; 0.3872771 0.1548495 0.1311816 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= 544 RedAO= T EigKep= 1.21D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 6.03D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.67184040887 -1853.67184041 1 1.847969259310e+03 -8.286111588363e+03 2.625171329536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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 4.7642 260.24 0.0108 0.000 84 87 -0.33933 85 86 0.59543 -1853.49676077 2 Singlet-A 5.0945 243.37 0.0232 0.000 82 86 -0.15895 82 88 -0.11276 83 86 0.54404 83 88 0.24901 84 86 -0.13433 84 87 0.10140 85 88 0.15332 3 Singlet-A 5.1777 239.46 0.0939 0.000 84 86 0.64314 85 87 0.19956 4 Singlet-A 5.3632 231.18 0.0106 0.000 83 86 -0.18884 84 86 -0.11869 84 87 0.23466 85 86 0.25126 85 87 0.12317 85 88 0.54738 5 Singlet-A 5.4714 226.60 0.0012 0.000 82 86 0.33219 82 89 0.30546 83 86 0.12012 83 88 -0.13739 83 89 0.43590 85 87 0.10461 6 Singlet-A 5.5904 221.78 0.0220 0.000 84 87 0.23188 84 88 0.51305 85 87 -0.38799 7 Singlet-A 5.7261 216.53 0.0207 0.000 84 87 0.13012 84 88 -0.13681 85 86 0.14087 85 88 -0.19876 85 89 0.59938 85 90 0.18361 8 Singlet-A 5.7697 214.89 0.1219 0.000 84 86 0.10748 84 87 -0.11011 84 88 -0.18855 84 89 0.54028 85 87 -0.31558 85 88 0.13168 9 Singlet-A 5.8845 210.70 0.0138 0.000 84 88 0.11619 84 89 0.11913 85 89 -0.11774 85 90 0.65293 10 Singlet-A 5.9272 209.18 0.0030 0.000 82 86 0.25518 82 88 -0.15473 82 89 0.14574 83 86 -0.22933 83 87 0.20320 83 88 0.48778 84 89 0.10067 PT27678.500S 2023-01-13T14:34:17.000 -101.57278 -101.57186 -19.21011 -19.20219 -19.15164 -19.14999 -19.14420 -14.41503 -10.36719 -10.33930 -10.33091 -10.29716 -10.26825 -10.26797 -10.26602 -10.25570 -10.21668 -10.21562 -10.21529 -10.19837 -10.18860 -9.48734 -9.48641 -7.25207 -7.25115 -7.24211 -7.24173 -7.24118 -7.24079 -1.17185 -1.14366 -1.10133 -1.07690 -1.06195 -1.00138 -0.93002 -0.89391 -0.85325 -0.84045 -0.80151 -0.78792 -0.76630 -0.71985 -0.70018 -0.68555 -0.65751 -0.62776 -0.62284 -0.60371 -0.57915 -0.55849 -0.53955 -0.53028 -0.52198 -0.51851 -0.49987 -0.49604 -0.48006 -0.47471 -0.46423 -0.46062 -0.45470 -0.44920 -0.44445 -0.44061 -0.43160 -0.42421 -0.41947 -0.41574 -0.41157 -0.40832 -0.39072 -0.38717 -0.38243 -0.36588 -0.35603 -0.34143 -0.34027 -0.33744 -0.33245 -0.32349 -0.31778 -0.30202 -0.27698 -0.27212 -0.06761 -0.05017 -0.04618 -0.04131 -0.01804 -0.00976 0.00140 0.00490 0.01261 0.01823 0.01908 0.02369 0.02760 0.02927 0.03701 0.04162 0.04313 0.04873 0.05193 0.05842 0.06060 0.06618 0.07186 0.07553 0.07680 0.08296 0.08315 0.08807 0.09064 0.09426 0.09773 0.09996 0.10624 0.10879 0.11062 0.11552 0.11744 0.12105 0.12509 0.12533 0.12747 0.13119 0.13592 0.13961 0.14555 0.14938 0.15007 0.15451 0.16318 0.16424 0.16695 0.16988 0.17712 0.17742 0.17918 0.18199 0.18412 0.18868 0.19067 0.19255 0.19402 0.19931 0.20226 0.20663 0.20986 0.21423 0.21726 0.21967 0.22409 0.22484 0.23231 0.23412 0.23496 0.24031 0.24495 0.24661 0.25186 0.25324 0.25497 0.26108 0.26514 0.27242 0.27488 0.27775 0.27954 0.28817 0.29067 0.29930 0.30125 0.30254 0.30566 0.30889 0.31329 0.31676 0.31828 0.32914 0.33216 0.33437 0.33806 0.34681 0.35268 0.35542 0.35729 0.36229 0.36788 0.37529 0.38007 0.38503 0.38961 0.39122 0.39931 0.40224 0.41041 0.41378 0.42745 0.43183 0.44179 0.44765 0.45009 0.45524 0.45653 0.46307 0.46544 0.46813 0.47648 0.48560 0.49661 0.50320 0.50465 0.51579 0.52837 0.53863 0.54402 0.54729 0.54973 0.55489 0.56109 0.57153 0.58428 0.59215 0.59503 0.60264 0.60983 0.61700 0.62363 0.63172 0.63638 0.63742 0.65031 0.65207 0.65606 0.65920 0.66519 0.67376 0.67741 0.67855 0.69105 0.70227 0.70567 0.71359 0.71812 0.72156 0.72600 0.73457 0.74467 0.75328 0.75847 0.76757 0.78986 0.80615 0.81716 0.82769 0.83843 0.83988 0.84655 0.84912 0.85426 0.85885 0.86249 0.86527 0.87198 0.87815 0.88456 0.88506 0.90172 0.91535 0.92969 0.93240 0.94117 0.95107 0.95315 0.96677 0.98280 0.98482 1.00140 1.00434 1.01382 1.02384 1.03239 1.03917 1.04785 1.07527 1.09150 1.09383 1.10214 1.11330 1.12126 1.13625 1.14997 1.16119 1.17029 1.18031 1.18969 1.19180 1.19949 1.20165 1.21350 1.21750 1.22800 1.23013 1.23463 1.24499 1.25893 1.26370 1.27438 1.28655 1.29772 1.30712 1.31418 1.33356 1.33808 1.37115 1.37649 1.39091 1.41092 1.44088 1.44571 1.45510 1.46505 1.48112 1.49760 1.49888 1.50757 1.51269 1.51807 1.52887 1.54361 1.54805 1.55607 1.56525 1.57280 1.57690 1.58599 1.59203 1.59456 1.59774 1.61309 1.62961 1.64182 1.65671 1.66053 1.66379 1.67674 1.68609 1.69794 1.71033 1.72024 1.73606 1.75113 1.75654 1.76958 1.79902 1.81151 1.81457 1.82221 1.84661 1.85908 1.87083 1.89066 1.89933 1.91726 1.92101 1.92699 1.94392 1.94920 1.96209 1.97671 1.98511 1.99740 2.01168 2.02751 2.02975 2.04091 2.06069 2.06691 2.08366 2.11129 2.11703 2.13738 2.15690 2.17449 2.18843 2.19988 2.23026 2.23268 2.25821 2.27761 2.28310 2.29050 2.30492 2.33168 2.33866 2.34404 2.40507 2.43369 2.44183 2.44530 2.46048 2.48589 2.49283 2.49705 2.49788 2.52679 2.53800 2.53935 2.54875 2.55319 2.56327 2.57549 2.59244 2.61457 2.62500 2.63716 2.64024 2.65114 2.66635 2.67640 2.69694 2.69985 2.71619 2.72652 2.73878 2.75063 2.76400 2.77278 2.78634 2.79880 2.80306 2.82090 2.83606 2.84555 2.86192 2.87902 2.88884 2.89647 2.90728 2.91288 2.93904 2.94620 2.95163 2.96926 2.99348 3.00966 3.02628 3.06003 3.06528 3.08868 3.11590 3.14986 3.15869 3.16311 3.18223 3.20918 3.22258 3.23196 3.26677 3.27793 3.33200 3.33870 3.36024 3.36968 3.38053 3.42690 3.43965 3.50096 3.51343 3.55785 3.59422 3.59618 3.61289 3.70353 3.71563 3.77289 3.78162 3.79410 3.79712 3.80254 3.80635 3.83816 3.89151 3.95274 3.97503 4.03608 4.07421 4.09343 4.10771 4.11502 4.13150 4.16587 4.24372 4.28699 4.80869 4.82182 4.98762 5.00343 5.05368 5.07765 5.10822 5.12298 5.18364 5.20986 5.26854 5.38425 5.39983 5.63659 5.69574 5.79467 5.85782 5.90657 9.75746 9.78486 23.51395 23.73591 23.82760 23.84324 23.85210 23.85773 23.89511 23.92041 23.95045 23.96412 24.03641 24.04117 24.12836 25.81706 25.82472 26.09063 26.17895 26.59818 26.60091 35.53361 49.89321 49.90378 49.98779 50.03596 50.06840 215.74641 215.77902 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.409695 0.431250 0.050480 -0.030546 -0.221368 -0.214262 -0.282267 0.372020 -0.404242 -0.277296 -0.407512 0.255766 0.359176 -1.324596 -0.187144 -0.382314 0.031863 0.831358 0.792964 -1.115018 -0.552588 0.162235 0.200225 0.183651 0.165614 0.164068 0.172473 0.173460 0.176162 0.155617 0.151975 0.159102 0.00000 1.1010 1.3287 0.3206 1.7551 -137.1815 -132.7731 -141.7310 3.4299 5.6521 13.4236 0.0470 4.4555 -4.5025 3.4299 5.6521 13.4236 -20.9906 10.2711 9.6969 35.3201 21.2149 31.0990 22.4556 6.5571 -10.7499 24.7564 -7393.4273 -2382.4858 -1087.0625 6.7154 151.1142 63.3980 30.1568 13.8044 30.8912 -1515.8653 -1340.4693 -584.7357 71.0186 -1.9107 11.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-13T00:00:00.000 0 Electronic spectrum chlozolinateCONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1853.6718404 RMSD=2.774e-09 PG=C01 [X(C13H11Cl2N1O5)] 0 4.4271370189 -1.3983816962 1.9071705733 0 3.236751882 1.4181580402 -2.5695620384 0 -2.3703141239 -0.8186863834 1.4983902733 0 -2.9707400152 -0.2743328102 -1.1459973308 0 -1.021519265 2.151090349 0.1949190027 0 -4.6665225985 0.9196304501 -0.2471805229 0 -0.6073672982 -2.2236293637 1.5183600633 0 -0.4039942506 -0.0242306903 0.7620252968 0 -2.6427808667 0.5286978829 1.0482522557 0 -1.2733211027 1.0474743012 0.6014403967 0 -3.2503000121 1.3549760719 2.1628649339 0 -3.5723809679 0.4292220199 -0.1835480796 0 -1.075685246 -1.152613004 1.2817440527 0 0.9785394016 -0.0183649929 0.4104216103 0 1.3714144424 0.6164143843 -0.7674247294 0 1.9059198048 -0.6389775587 1.2462861183 0 -3.721617184 -0.4919795371 -2.3768458544 0 3.2447776459 -0.6176972734 0.8745825304 0 2.721834741 0.6224052175 -1.0940112303 0 3.6770004415 0.0093836881 -0.2897520488 0 -2.8296145388 -1.2832072685 -3.3078939391 0 -2.5880067025 1.3512213403 3.0299238401 0 -3.3866242112 2.3794126956 1.8156543236 0 -4.2206874107 0.9442471988 2.4398548604 0 0.6487005617 1.1051550377 -1.4029718315 0 1.5927997284 -1.1416966439 2.1487766337 0 -4.6397568006 -1.0261241915 -2.1230907672 0 -3.9947209792 0.4835959035 -2.7845898043 0 4.7231273241 0.019821444 -0.5609474748 0 -3.3568529237 -1.4731768781 -4.2461401689 0 -1.9148672329 -0.7308560592 -3.533336661 0 -2.5576731267 -2.2429044893 -2.8637543874 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11Cl2NO5)] 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 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4271,-1.3984,1.9072;3.2368,1.4182,-2.5696;-2.3703,-.8187,1.4984;-2.9707,-.2743,-1.146;-1.0215,2.1511,.1949;-4.6665,.9196,-.2472;-.6074,-2.2236,1.5184;-.404,-.0242,.762;-2.6428,.5287,1.0483;-1.2733,1.0475,.6014;-3.2503,1.355,2.1629;-3.5724,.4292,-.1835;-1.0757,-1.1526,1.2817;.9785,-.0184,.4104;1.3714,.6164,-.7674;1.9059,-.639,1.2463;-3.7216,-.492,-2.3768;3.2448,-.6177,.8746;2.7218,.6224,-1.094;3.677,.0094,-.2898;-2.8296,-1.2832,-3.3079;-2.588,1.3512,3.0299;-3.3866,2.3794,1.8157;-4.2207,.9442,2.4399;.6487,1.1052,-1.403;1.5928,-1.1417,2.1488;-4.6398,-1.0261,-2.1231;-3.9947,.4836,-2.7846;4.7231,.0198,-.5609;-3.3569,-1.4732,-4.2461;-1.9149,-.7309,-3.5333;-2.5577,-2.2429,-2.8638; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/chlozolinate/gaussian/gas/CONF13/ #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 chlozolinate CONF13 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 1060 A 934 A 934 1373 1060 85 85 1959.3355154247 32 32 32 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 -0.0363563166 0.000000 5.421351 0.000000 6.834361 7.279485 0.000000 8.081702 6.589690 2.765794 0.000000 6.724464 5.129563 3.512529 3.388244 0.000000 9.628554 8.252499 3.367690 2.260332 3.872724 0.000000 5.116487 6.689617 2.254384 4.060060 4.589247 5.428992 0.000000 5.151648 5.141497 2.244951 3.208003 2.331302 4.480906 2.334686 0.000000 7.378016 6.960505 1.446481 2.359480 2.447207 2.434441 3.455317 2.323752 0.000000 6.338956 5.525705 2.343175 2.771632 1.202760 3.500045 3.461843 1.389269 1.531075 0.000000 8.160233 8.030050 2.437357 3.698834 3.077998 2.829051 4.495208 3.459193 1.514654 2.537922 0.000000 8.467794 7.282537 2.414779 1.335391 3.100800 1.200706 4.327288 3.337425 1.546410 2.506815 2.542914 0.000000 5.543700 6.327601 1.354440 3.202583 3.478301 4.418814 1.192638 1.412276 2.310219 2.311332 3.434141 3.298905 0.000000 4.004688 4.005424 3.610957 4.252619 2.958583 5.760122 2.933568 1.426555 3.717535 2.498675 4.779143 4.611292 2.503110 0.000000 4.533244 2.714770 4.603690 4.448714 3.001244 6.067889 4.148040 2.429345 4.406602 3.009025 5.521985 4.981673 3.649226 1.394495 0.000000 2.714774 4.534713 4.287427 5.444061 4.178487 6.917854 2.983581 2.438878 4.700358 3.656162 5.603800 5.761706 3.025731 1.394225 2.432434 0.000000 9.250760 7.218356 4.117064 1.458141 4.570593 2.724145 5.279185 4.591070 3.733225 4.151417 4.923653 2.383577 4.563187 5.484947 5.455066 6.694615 0.000000 1.753191 4.000863 5.653210 6.544716 5.131220 8.136977 4.222853 3.698433 6.000644 4.822926 6.909207 6.977774 4.372450 2.389661 2.780056 1.389661 7.688839 0.000000 3.999841 1.753742 5.892985 5.763007 4.243927 7.442667 5.099802 3.692400 5.777298 4.360792 6.841805 6.362658 4.818305 2.390185 1.389363 2.780970 6.663752 2.384677 0.000000 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6.145792 5.295241 7.556790 6.193917 8.530963 8.314174 6.196478 3.868715 3.410650 3.411271 8.652926 2.157010 2.156951 1.080758 8.141714 8.253464 8.774051 9.478987 4.299757 4.300079 9.549759 9.008915 0.000000 9.922667 7.392317 5.865258 3.346221 6.189677 4.840707 6.430576 5.991706 5.705085 5.847549 7.006079 4.491128 5.988655 6.526536 6.230920 7.652412 2.142443 8.398522 7.160854 8.205247 1.092875 7.842797 7.182526 7.161891 5.547600 8.093448 2.520523 2.524275 9.005319 0.000000 8.382465 5.664477 5.053061 2.650032 4.796204 4.592879 5.427483 4.607840 4.807004 4.546474 6.211344 3.913338 4.905824 4.942942 4.501672 6.119775 2.158444 6.787083 5.411158 6.506749 1.092098 6.918421 6.360153 6.618292 3.805427 6.690211 3.082369 2.522163 7.311743 1.771568 0.000000 8.500736 6.860415 4.592582 2.645106 5.569779 4.614687 4.796560 4.765199 4.795083 4.948103 6.220239 3.918341 4.535436 5.307881 5.292261 6.276040 2.158144 7.091184 6.262204 7.111220 1.091893 6.903195 6.629468 6.407170 4.860475 6.600345 2.522738 3.083047 7.964478 1.772614 1.774213 0.000000 C13H11Cl2NO5 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 0 321.0487999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;8;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.693,-1.8514,.65;-3.0357,3.1216,-.7331;2.1377,-1.8659,.4293;2.9534,.7648,.6812;1.0489,.3296,-2.0871;4.6436,.1003,-.6645;.3039,-2.1334,1.7129;.275,-.7738,-.1848;2.5145,-1.0788,-.7243;1.2106,-.391,-1.1378;3.0854,-1.9622,-1.8142;3.5226,-.0072,-.2479;.8455,-1.6447,.7694;-1.0767,-.3204,-.1345;-1.3496,1.0171,-.4192;-2.0936,-1.2166,.1919;3.7769,1.8171,1.2648;-3.3995,-.7434,.2346;-2.6711,1.444,-.3751;-3.713,.5824,-.0479;2.9116,2.5587,2.2597;2.3639,-2.7366,-2.0792;3.3017,-1.3531,-2.6922;4.0098,-2.4239,-1.4687;-.558,1.7019,-.683;-1.8733,-2.2471,.4261;4.6442,1.3473,1.7336;4.1311,2.4589,.4554;-4.7351,.9321,-.0141;3.493,3.3579,2.7262;2.0466,3.0064,1.7656;2.5568,1.8865,3.0437; 0.3872771 0.1548495 0.1311816 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= 934 RedAO= T EigKep= 1.18D-06 NBF= 934 NBsUse= 932 1.00D-06 EigRej= 7.68D-07 NBFU= 932 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= 1044 1044 1044 1044 1044 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1853.67493634915 -1853.74822345487 -0.073287105718 -1853.74792022128 0.000303233587 -1853.74876660537 -0.000846384088 -1853.74882599183 -0.000059386456 -1853.74883413888 -0.000008147051 -1853.74883604377 -0.000001904893 -1853.74883612474 -0.000000080975 -1853.74883615074 -0.000000025992 -1853.74883615177 -0.000000001038 -1853.74883615184 -0.000000000067 -1853.74883615194 -0.000000000098 -1853.74883615168 0.000000000258 -1853.74883615 13 1.847639071536e+03 -8.286309165573e+03 2.625622098778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244450714 LenY= 4243326054 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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5.08280 5.10768 5.12260 5.13467 5.14773 5.15573 5.18344 5.19667 5.19875 5.20050 5.21224 5.21650 5.22830 5.25299 5.25867 5.26690 5.29437 5.31588 5.35082 5.36992 5.38814 5.42983 5.43980 5.47163 5.47824 5.48902 5.50362 5.51419 5.52268 5.54721 5.55452 5.57005 5.57765 5.59165 5.61206 5.63339 5.64924 5.66687 5.69006 5.70263 5.72080 5.73036 5.73520 5.75692 5.77691 5.79526 5.81050 5.81675 5.82252 5.83941 5.85521 5.88987 5.89602 5.91519 5.96042 5.97141 6.01470 6.02865 6.06916 6.10980 6.12905 6.21789 6.26318 6.33943 6.35219 6.36608 6.39042 6.41730 6.47178 6.54440 6.59415 6.75183 6.84426 6.90414 7.01730 7.09208 7.10404 7.11209 7.12393 7.13397 7.14793 7.17841 7.18895 7.19671 7.20962 7.25767 7.26220 7.26757 7.27563 7.29258 7.30462 7.31373 7.33236 7.34636 7.37052 7.40260 7.40580 7.41348 7.41567 7.41773 7.42628 7.43492 7.51389 7.55670 7.60221 7.61781 7.63501 7.64423 7.67713 7.71066 7.72966 7.75608 7.79521 7.83080 7.83832 7.86593 7.88889 7.90320 7.90891 7.92707 7.94129 7.98617 8.01655 8.04404 8.08541 8.10938 8.14096 8.20658 8.21133 8.23740 8.24635 8.27158 8.29523 8.37981 8.39143 8.40999 8.42496 8.58252 8.64681 8.70554 8.79163 9.33539 10.02101 10.02288 10.51530 10.61829 10.85975 11.36942 11.40911 14.37325 14.37610 14.39451 14.41095 14.42172 14.43914 14.45603 14.46246 14.47266 14.51078 14.53751 14.57500 14.67873 14.68288 14.70508 14.74166 14.79003 14.84586 14.93676 14.98370 15.07452 15.08540 15.14785 15.20999 15.23114 24.02210 24.23548 24.32968 24.49116 24.49937 24.90275 24.95602 25.09073 25.14504 25.18672 25.36295 25.37173 25.76784 26.01547 26.06627 27.01549 27.20803 28.09528 28.21639 36.12622 50.22818 50.27871 50.47619 50.49396 50.53897 216.01880 216.03404 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.305815 -0.293266 -0.607014 -0.510195 -0.743617 -0.690529 -0.749547 -0.710362 -0.336406 0.893230 -0.158310 0.945565 1.240204 0.311131 -0.634251 -0.643508 0.169259 1.531927 1.487937 -1.515098 -0.486056 0.164335 0.188564 0.161514 0.173615 0.158645 0.161496 0.163277 0.165501 0.152037 0.158815 0.156921 -0.00000 1.0869 1.2639 0.3718 1.7079 -137.0886 -132.3534 -141.0341 3.1685 5.7304 13.1821 -0.2632 4.4719 -4.2087 3.1685 5.7304 13.1821 -21.2417 9.4476 9.5983 35.1979 19.9569 30.6820 21.7137 6.4893 -10.3492 24.0099 -7380.4425 -2378.0549 -1083.4247 2.3704 148.2306 60.8586 28.6671 13.7538 28.8687 -1513.8355 -1336.3506 -582.7101 68.2899 -1.3580 11.3851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-13T00:00:00.000 0 Single Point chlozolinate CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1853.7488362 RMSD=4.436e-09 Dipole=-0.3889883,0.0233187,-0.5474224 Quadrupole=-0.3470417,-8.2712029,8.6182446,2.5259964,3.2067641,6.490454 PG=C01 [X(C13H11Cl2N1O5)] 0 4.4271370189 -1.3983816962 1.9071705733 0 3.236751882 1.4181580402 -2.5695620384 0 -2.3703141239 -0.8186863834 1.4983902733 0 -2.9707400152 -0.2743328102 -1.1459973308 0 -1.021519265 2.151090349 0.1949190027 0 -4.6665225985 0.9196304501 -0.2471805229 0 -0.6073672982 -2.2236293637 1.5183600633 0 -0.4039942506 -0.0242306903 0.7620252968 0 -2.6427808667 0.5286978829 1.0482522557 0 -1.2733211027 1.0474743012 0.6014403967 0 -3.2503000121 1.3549760719 2.1628649339 0 -3.5723809679 0.4292220199 -0.1835480796 0 -1.075685246 -1.152613004 1.2817440527 0 0.9785394016 -0.0183649929 0.4104216103 0 1.3714144424 0.6164143843 -0.7674247294 0 1.9059198048 -0.6389775587 1.2462861183 0 -3.721617184 -0.4919795371 -2.3768458544 0 3.2447776459 -0.6176972734 0.8745825304 0 2.721834741 0.6224052175 -1.0940112303 0 3.6770004415 0.0093836881 -0.2897520488 0 -2.8296145388 -1.2832072685 -3.3078939391 0 -2.5880067025 1.3512213403 3.0299238401 0 -3.3866242112 2.3794126956 1.8156543236 0 -4.2206874107 0.9442471988 2.4398548604 0 0.6487005617 1.1051550377 -1.4029718315 0 1.5927997284 -1.1416966439 2.1487766337 0 -4.6397568006 -1.0261241915 -2.1230907672 0 -3.9947209792 0.4835959035 -2.7845898043 0 4.7231273241 0.019821444 -0.5609474748 0 -3.3568529237 -1.4731768781 -4.2461401689 0 -1.9148672329 -0.7308560592 -3.533336661 0 -2.5576731267 -2.2429044893 -2.8637543874