Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Halofenozide CONF7 gas EM64L-G16RevC.01 4-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 87 87 628 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H19ClN2O2)] C1[X(C18H19ClN2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 311.6577999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7542,.3943,-.3444;-3.8519,-.8283,.5653;-.5604,1.367,1.6237;-2.284,.537,-.3676;-.9329,.6804,-.5025;-3.1781,1.7111,-.591;-2.3664,2.8335,-1.2351;-4.296,1.3115,-1.5574;-3.759,2.2183,.73;-2.7181,-.6363,.2011;-1.6755,-1.7134,.2954;-.131,.9935,.558;1.3256,.8406,.2845;-1.0969,-2.025,1.5179;-1.3381,-2.449,-.8355;-.1664,-3.0503,1.6014;-.42,-3.4845,-.7455;1.8278,-.2468,-.4224;2.2092,1.7725,.8191;.1734,-3.7817,.4733;3.1923,-.3921,-.6139;3.5715,1.6473,.6174;4.0548,.5631,-.101;-3.0414,3.663,-1.4455;-1.5823,3.2134,-.5813;-1.9174,2.5364,-2.1841;-4.9406,.5397,-1.1455;-3.8869,.9542,-2.5041;-4.9173,2.1814,-1.774;-2.9652,2.4697,1.431;-4.3492,3.1174,.5443;-4.4106,1.4842,1.1964;-.5239,.4417,-1.3913;-1.3601,-1.4561,2.3995;-1.8042,-2.2237,-1.7875;.2908,-3.2805,2.5541;-.172,-4.0624,-1.6262;1.1638,-1.0208,-.789;1.8263,2.6023,1.3975;.8934,-4.5861,.5442;3.5816,-1.2471,-1.1479;4.2557,2.3804,1.0212; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437837/Gau-3790607.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437837/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Halofenozide CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 12 5 6 10 12 33 7 8 9 24 25 26 27 28 29 30 31 32 11 14 15 13 18 19 16 34 17 35 20 36 20 37 21 38 22 39 40 23 41 23 42 1.725 1.2062 1.2081 1.3654 1.4926 1.3742 1.3659 1.0071 1.5276 1.5308 1.5296 1.0899 1.0894 1.0911 1.0867 1.0914 1.0907 1.0885 1.0914 1.0867 1.5021 1.3879 1.3907 1.4899 1.3908 1.391 1.3871 1.0818 1.3868 1.0837 1.3868 1.0815 1.3877 1.0822 1.3855 1.0837 1.3827 1.0816 1.0819 1.3854 1.0807 1.3875 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 12 4 4 4 7 7 8 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 4 10 10 14 3 3 5 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 1 1 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 10 10 12 33 33 7 8 9 8 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 11 11 14 15 15 5 13 13 18 19 19 16 34 34 17 35 35 20 36 36 20 37 37 21 38 38 22 39 39 17 40 40 23 41 41 23 42 42 21 22 22 119.6909 116.3093 122.9756 121.8885 117.658 120.0747 108.8307 109.0601 111.0462 108.2759 108.8045 110.7592 108.1499 112.6792 112.6672 107.2305 107.1118 108.7109 112.2858 111.0592 109.4588 108.5795 107.6865 107.6055 110.8434 109.3673 111.9844 108.2806 108.472 107.7758 123.9033 121.2908 114.7656 120.3774 119.7787 119.7609 123.1708 122.7574 114.0711 121.7711 118.8002 119.3223 119.9126 119.8859 120.1929 120.1817 120.0067 119.805 120.3451 119.6013 120.053 120.0037 119.837 120.1585 120.5185 120.6062 118.8023 120.6038 119.641 119.7552 119.7822 120.1229 120.0934 119.3195 120.4 120.2768 119.3067 120.509 120.1822 119.5771 119.5213 120.8986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 33 33 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 2 2 4 4 10 10 15 15 10 10 14 14 3 3 5 5 12 12 19 19 12 12 18 18 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 37 13 13 38 38 13 13 39 39 18 18 41 41 19 19 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 33 12 33 7 8 9 7 8 9 2 11 2 11 3 13 3 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 16 34 16 34 17 35 17 35 18 19 18 19 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 17 40 17 40 16 40 16 40 23 41 23 41 23 42 23 42 1 22 1 22 1 21 1 21 92.0118 -95.0544 -76.7584 96.1754 11.9009 129.8294 -107.8436 179.8902 -62.1813 60.1456 168.65 -13.6397 0.2843 177.9945 -11.9297 168.3633 175.3037 -4.4033 176.7991 -64.8521 58.6043 58.376 176.7248 -59.8188 -62.0731 56.2757 179.7321 63.9596 -57.8295 -176.5008 -177.7632 60.4477 -58.2236 -58.54 179.6709 60.9996 56.6607 175.9751 -64.6258 -63.0995 56.2148 175.614 177.9963 -62.6894 56.7097 -76.4727 100.2071 105.7512 -77.569 177.9292 -3.1322 1.2488 -179.8126 -177.144 1.9169 -0.4436 178.6174 138.2659 -37.9572 -42.0258 141.7512 -177.2892 -0.4349 -1.0853 175.769 178.3395 -1.6734 2.0222 -177.9907 -1.065 179.2162 179.9996 0.2809 -0.5531 179.1344 -179.6159 0.0716 0.0676 -179.4869 179.7851 0.2306 0.7409 -179.7045 -178.9456 0.609 -0.4269 178.8848 -177.3372 1.9745 -1.4245 179.0854 178.5885 -0.9017 -179.5955 1.0401 1.0919 -178.2724 -179.4853 -0.1206 0.0066 179.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 651 A 628 A 997 651 2073.2695521622 42 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= 628 RedAO= T EigKep= 1.14D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 7.39D-07 NBFU= 626 Berny optimization. local minimum Step number 18 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00314 0.00361 0.00377 0.00403 0.00773 0.00909 0.01234 0.01828 0.01861 0.01902 0.02222 0.02234 0.02247 0.02252 0.02253 0.02255 0.02259 0.02260 0.02262 0.02268 0.02272 0.02278 0.02280 0.02288 0.02293 0.02328 0.02999 0.03220 0.04270 0.04984 0.05138 0.05404 0.05540 0.05639 0.05761 0.05860 0.05884 0.06271 0.07030 0.14979 0.15545 0.15768 0.15916 0.15972 0.15985 0.15993 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16016 0.16023 0.16049 0.16130 0.16234 0.16406 0.18147 0.21686 0.21995 0.22033 0.22047 0.23180 0.23490 0.23864 0.24659 0.24998 0.25127 0.25426 0.25773 0.26052 0.27528 0.29199 0.29394 0.29981 0.30411 0.32213 0.33354 0.34342 0.34630 0.34672 0.34700 0.34753 0.34850 0.34867 0.35056 0.35323 0.35520 0.35595 0.35676 0.35741 0.35777 0.35787 0.35817 0.35838 0.35867 0.35930 0.40187 0.43161 0.43300 0.43346 0.43510 0.46465 0.46895 0.47570 0.47681 0.47779 0.47826 0.47941 0.48120 0.49109 0.49661 0.51321 0.51860 0.71611 0.99637 1.01108 -3.56322277e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.31859 2.29973 2.30107 2.61712 2.86208 2.61538 2.60183 1.90629 2.89781 2.90661 2.90552 2.06373 2.06116 2.06448 2.05710 2.06743 2.06590 2.06226 2.06655 2.05798 2.85453 2.63802 2.63879 2.82722 2.64388 2.64131 2.63319 2.04786 2.63523 2.05021 2.63541 2.04844 2.63577 2.04906 2.63044 2.04897 2.62578 2.04700 2.04850 2.62998 2.04511 2.63423 2.04522 2.09204 2.04013 2.14504 2.12879 2.04203 2.10003 1.89902 1.89732 1.90436 1.90754 1.90862 1.94639 1.88641 1.94815 1.95505 1.88557 1.88258 1.90361 1.94154 1.92918 1.90943 1.90124 1.89448 1.88682 1.91636 1.90835 1.93881 1.90235 1.90429 1.89320 2.14889 2.12042 2.01351 2.10062 2.08857 2.09346 2.13867 2.14897 1.99554 2.12533 2.06854 2.08743 2.09213 2.08934 2.10148 2.09465 2.09097 2.09755 2.09916 2.08811 2.09590 2.09548 2.09088 2.09680 2.10075 2.10317 2.07786 2.10315 2.07783 2.10219 2.09141 2.09595 2.09582 2.07848 2.10766 2.09696 2.07769 2.11050 2.09497 2.08252 2.08221 2.11840 1.52512 -1.78424 -1.50265 1.47117 0.09088 2.16672 -1.99034 3.11154 -1.09581 1.03032 3.10704 -0.06356 0.08303 -3.08757 -0.24809 2.89378 3.06673 -0.07459 3.10996 -1.10206 1.03838 1.04054 3.11170 -1.03104 -1.09466 0.97650 3.11694 1.07120 -1.04333 -3.11909 -3.14150 1.02716 -1.04861 -1.02911 3.13955 1.06379 0.99989 3.08624 -1.10805 -1.07536 1.01099 3.09988 3.09606 -1.10078 0.98811 -1.59980 1.50676 1.57028 -1.60634 3.11822 -0.04674 0.01175 3.12998 -3.11938 0.01577 -0.01266 3.12249 2.44607 -0.62927 -0.69580 2.51205 -3.09379 -0.00972 -0.01915 3.06492 3.10977 -0.02580 0.03295 -3.10261 -0.00196 3.13321 -3.12003 0.01514 0.00377 3.13951 -3.13136 0.00438 -0.00692 3.13936 3.14112 0.00422 0.00601 -3.14027 -3.12971 0.00720 -0.00617 3.12171 -3.09107 0.03681 -0.02099 3.12840 3.11449 -0.01930 -3.13425 0.01839 0.02097 -3.10957 -3.13542 -0.00488 -0.00156 3.12898 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 3.31856 2.29973 2.30108 2.61713 2.86209 2.61540 2.60183 1.90629 2.89782 2.90661 2.90552 2.06373 2.06116 2.06449 2.05710 2.06743 2.06590 2.06226 2.06655 2.05798 2.85452 2.63802 2.63878 2.82723 2.64387 2.64132 2.63319 2.04786 2.63523 2.05021 2.63542 2.04844 2.63576 2.04906 2.63044 2.04897 2.62577 2.04699 2.04850 2.62998 2.04511 2.63425 2.04522 2.09201 2.04013 2.14504 2.12880 2.04201 2.10000 1.89899 1.89729 1.90439 1.90754 1.90864 1.94640 1.88640 1.94816 1.95503 1.88557 1.88260 1.90361 1.94155 1.92918 1.90941 1.90123 1.89450 1.88683 1.91635 1.90836 1.93881 1.90235 1.90429 1.89320 2.14889 2.12043 2.01350 2.10062 2.08857 2.09347 2.13867 2.14895 1.99557 2.12535 2.06852 2.08742 2.09212 2.08933 2.10149 2.09465 2.09097 2.09755 2.09916 2.08811 2.09590 2.09548 2.09088 2.09681 2.10075 2.10318 2.07785 2.10315 2.07783 2.10219 2.09141 2.09594 2.09582 2.07849 2.10765 2.09697 2.07770 2.11050 2.09496 2.08253 2.08222 2.11839 1.52511 -1.78449 -1.50239 1.47120 0.09130 2.16710 -1.98995 3.11166 -1.09573 1.03041 3.10676 -0.06381 0.08303 -3.08754 -0.24807 2.89381 3.06700 -0.07431 3.10986 -1.10216 1.03827 1.04049 3.11166 -1.03109 -1.09474 0.97643 3.11686 1.07122 -1.04330 -3.11906 -3.14154 1.02713 -1.04864 -1.02910 3.13956 1.06380 0.99990 3.08624 -1.10805 -1.07535 1.01100 3.09990 3.09605 -1.10079 0.98810 -1.59975 1.50679 1.57030 -1.60634 3.11820 -0.04675 0.01175 3.12999 -3.11933 0.01579 -0.01264 3.12248 2.44605 -0.62928 -0.69583 2.51203 -3.09379 -0.00972 -0.01917 3.06491 3.10977 -0.02580 0.03297 -3.10261 -0.00198 3.13321 -3.12006 0.01514 0.00374 3.13949 -3.13136 0.00439 -0.00691 3.13937 3.14111 0.00421 0.00602 -3.14026 -3.12971 0.00719 -0.00617 3.12171 -3.09107 0.03681 -0.02100 3.12840 3.11449 -0.01930 -3.13425 0.01840 0.02097 -3.10957 -3.13542 -0.00488 -0.00156 3.12898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001192 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.028656e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 12 5 6 10 12 33 7 8 9 24 25 26 27 28 29 30 31 32 11 14 15 13 18 19 16 34 17 35 20 36 20 37 21 38 22 39 40 23 41 23 42 1.7561 1.217 1.2177 1.3849 1.5145 1.384 1.3768 1.0088 1.5335 1.5381 1.5375 1.0921 1.0907 1.0925 1.0886 1.094 1.0932 1.0913 1.0936 1.089 1.5106 1.396 1.3964 1.4961 1.3991 1.3977 1.3934 1.0837 1.3945 1.0849 1.3946 1.084 1.3948 1.0843 1.392 1.0843 1.3895 1.0832 1.084 1.3917 1.0822 1.394 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 12 4 4 4 7 7 8 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 4 10 10 14 3 3 5 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 1 1 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 10 10 12 33 33 7 8 9 8 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 11 11 14 15 15 5 13 13 18 19 19 16 34 34 17 35 35 20 36 36 20 37 37 21 38 38 22 39 39 17 40 40 23 41 41 23 42 42 21 22 22 119.8648 116.891 122.902 121.9708 116.9996 120.3226 108.8058 108.7083 109.1119 109.2942 109.3556 111.5198 108.0831 111.6207 112.0159 108.035 107.8641 109.0689 111.2422 110.5341 109.4021 108.9327 108.5459 108.1068 109.7992 109.3407 111.0857 108.9964 109.1077 108.4724 123.1221 121.491 115.3655 120.3569 119.6662 119.9465 122.5369 123.1269 114.3362 121.7726 118.5184 119.601 119.87 119.7103 120.406 120.0147 119.8035 120.1807 120.2728 119.6399 120.0863 120.0624 119.7987 120.1381 120.3639 120.5026 119.0529 120.5015 119.0507 120.4469 119.8288 120.0889 120.0817 119.0881 120.7599 120.1472 119.0426 120.923 120.0329 119.3194 119.302 121.3756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 33 33 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 2 2 4 4 10 10 15 15 10 10 14 14 3 3 5 5 12 12 19 19 12 12 18 18 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 37 13 13 38 38 13 13 39 39 18 18 41 41 19 19 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 33 12 33 7 8 9 7 8 9 2 11 2 11 3 13 3 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 16 34 16 34 17 35 17 35 18 19 18 19 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 17 40 17 40 16 40 16 40 23 41 23 41 23 42 23 42 1 22 1 22 1 21 1 87.3829 -102.2292 -86.0957 84.2921 5.2072 124.1441 -114.0379 178.278 -62.7851 59.0329 178.0205 -3.6415 4.7571 -176.9048 -14.2143 165.8013 175.7106 -4.2737 178.1875 -63.1435 59.4948 59.6183 178.2873 -59.0744 -62.7197 55.9493 178.5876 61.3751 -59.7782 -178.7106 -179.995 58.8517 -60.0807 -58.9637 179.883 60.9506 57.2897 176.8283 -63.4867 -61.6134 57.9252 177.6102 177.3911 -63.0703 56.6147 -91.662 86.3311 89.9702 -92.0366 178.6609 -2.6778 0.6734 179.3347 -178.7271 0.9038 -0.7256 178.9053 140.1495 -36.0544 -39.8663 143.9298 -177.2613 -0.5568 -1.0974 175.607 178.1766 -1.4781 1.888 -177.7666 -0.1126 179.5196 -178.7644 0.8677 0.2159 179.8805 -179.4136 0.251 -0.3967 179.872 179.9728 0.2416 0.3446 -179.9241 -179.3189 0.4124 -0.3535 178.8607 -177.1054 2.1088 -1.2028 179.2442 178.447 -1.1059 -179.5792 1.0539 1.2017 -178.1652 -179.6466 -0.2796 -0.0896 -DE/DX 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7.731413 4.292199 0.000000 6.822487 6.096954 6.279191 6.124356 5.677034 7.633305 8.347472 8.248893 8.179123 5.386043 3.875736 5.678298 5.382808 3.399665 3.398958 2.153101 2.153194 4.437651 6.407152 1.084020 4.754935 6.646086 5.901795 9.408981 8.220317 8.231705 8.017492 8.115592 9.328361 7.947398 9.266299 7.975266 5.527690 4.297115 4.296594 2.481474 2.482564 3.747377 7.220040 0.000000 2.857982 7.619961 5.669585 6.204599 4.971951 7.471064 7.332676 8.322505 8.398280 6.450738 5.421449 4.682778 3.406419 5.267938 5.108845 4.764128 4.587596 2.156311 3.875170 4.394631 1.082224 3.405823 2.149642 8.379885 6.979620 6.865013 8.662019 7.915982 9.252924 8.021289 9.308285 8.765029 4.461474 5.866809 5.634358 5.055863 4.766672 2.472307 4.957885 4.424346 0.000000 2.857639 8.898363 4.976380 6.996081 5.711636 7.715482 7.019355 9.023860 8.201047 7.746033 7.293751 4.642709 3.405582 6.822260 7.757475 6.832985 7.765223 3.876620 2.155844 7.315138 3.404880 1.082284 2.150509 7.818340 6.156269 6.870837 9.652254 8.927973 9.643808 7.446192 8.838650 8.897789 5.754702 6.722498 8.353656 6.752601 8.364103 4.959633 2.494657 7.601835 4.291926 0.000000 C18H19ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8305,-.581,-.4708;3.7945,1.1666,.2708;.5212,-1.3722,1.6349;2.2721,-.4384,-.3154;.919,-.673,-.4946;3.2519,-1.5918,-.3744;2.494,-2.8644,-.7714;4.3163,-1.2809,-1.4402;3.8838,-1.7871,1.0136;2.642,.8443,.0499;1.5147,1.8472,.1217;.0929,-1.0124,.5533;-1.3675,-.9013,.248;.8129,2.0356,1.3137;1.2029,2.618,-1.0001;-.2067,2.9833,1.3763;.1811,3.5647,-.9339;-1.8833,.1551,-.5105;-2.2393,-1.8404,.8064;-.5275,3.746,.2537;-3.2539,.2608,-.7291;-3.6076,-1.7539,.5809;-4.1014,-.7022,-.1894;3.2159,-3.6807,-.8421;1.7477,-3.1373,-.0242;2.0056,-2.7638,-1.7434;4.8748,-.3809,-1.189;3.85,-1.1471,-2.4208;5.017,-2.1172,-1.5085;3.1016,-1.9599,1.7548;4.5494,-2.6544,.9898;4.4652,-.9138,1.3058;.5295,-.4415,-1.3958;1.0507,1.4279,2.1788;1.7616,2.482,-1.9201;-.7544,3.1211,2.3015;-.0568,4.1627,-1.8066;-1.2281,.9308,-.8907;-1.8335,-2.6338,1.4223;-1.3227,4.481,.3052;-3.6615,1.0853,-1.2994;-4.2876,-2.4842,.9999; 0.3790564 0.1540834 0.1222377 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= 645 645 645 645 645 MxSgAt= 42 MxSgA2= 42. 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= 628 RedAO= T EigKep= 1.23D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 8.50D-07 NBFU= 626 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 42 MxSgA2= 42. 1 -9.01066922e-01 -2.93247647e-01 -1.29954150e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014284434 -0.001418305 -0.002116229 -0.016421748 -0.000869173 0.004216175 -0.007339531 0.004589659 0.013562108 -0.007281278 0.000394255 -0.001386527 0.007839805 0.000447834 -0.007500421 -0.003619978 0.005948715 -0.001939113 0.002160628 0.004737582 -0.002127255 -0.004186466 -0.001735439 -0.002929712 -0.002010860 0.001702814 0.005402983 0.008669017 -0.004164400 -0.000839362 -0.001539336 -0.000483384 0.000102974 0.009629056 0.000707386 -0.005217514 -0.001478810 0.000127956 0.000530904 -0.000962925 0.002633583 0.004975931 -0.002157276 0.000557948 -0.005006061 0.001931831 -0.001227302 0.004695891 0.001091647 -0.002626412 -0.004420849 -0.002953352 -0.004988564 -0.003063911 -0.001035878 0.004870388 0.002742170 0.003850173 -0.004050389 0.000389270 0.000660259 -0.004593166 -0.002866355 0.002280452 0.004350554 0.002684114 -0.005931122 0.000369944 0.000698710 -0.001170845 0.001009456 -0.000192948 0.001139913 -0.000890206 0.001390587 0.000739453 -0.001499124 -0.000891090 0.000360087 -0.001831667 0.001794667 0.001446205 -0.000773957 -0.001250105 -0.000744955 0.001585492 -0.000019020 0.002382253 -0.000449785 0.000660722 -0.000836912 0.001374250 -0.000930217 -0.000155943 -0.002571084 -0.000162430 0.000572875 -0.000851027 -0.001327594 -0.000564838 0.001144799 0.000577707 -0.000651358 0.000870047 -0.000954494 0.000862413 -0.000334860 0.001590670 0.000413316 -0.000789434 -0.001334452 -0.000774692 -0.000131661 0.000001464 -0.001564561 0.000452902 0.000683892 0.001114573 -0.001133240 0.000106163 0.000923342 -0.000891597 -0.000540898 0.001030931 0.000428611 0.000209453 0.016421748 0.003654186 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1417.84457248628 -1417.84458593282 -0.000013446548 -1417.84458587962 0.000000053202 -1417.84458610712 -0.000000227500 -1417.84458611522 -0.000000008098 -1417.84458611735 -0.000000002132 -1417.84458611788 -0.000000000524 -1417.84458611788 0.000000000000 -1417.84458611786 0.000000000013 -1417.84458611783 0.000000000029 -1417.84458612 10 1.412668254532e+03 -7.448962504095e+03 2.555080530972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548887201 LenY= 7548462749 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) PT64141.300S Sun Aug 4 09:18:27 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.413270 -0.209254 -0.173006 0.238990 0.156535 -0.372557 -0.402735 -0.363837 -0.308581 -0.498631 0.992311 -0.959043 0.890674 -0.255898 -0.595461 -0.090082 -0.132592 -0.847328 -0.156145 -0.198652 -0.233829 -0.480302 0.648353 0.158295 0.159009 0.135794 0.181766 0.133115 0.145031 0.171052 0.135177 0.174754 0.280124 0.144561 0.122955 0.129818 0.126097 0.166969 0.150713 0.126993 0.145152 0.150423 -0.00000 -101.56864 -19.11417 -19.10449 -14.38920 -14.38598 -10.29904 -10.28920 -10.26069 -10.23224 -10.21266 -10.21054 -10.20829 -10.20779 -10.20721 -10.20216 -10.19486 -10.19342 -10.19126 -10.19072 -10.19028 -10.16937 -10.16060 -10.15126 -9.48321 -7.24780 -7.23809 -7.23765 -1.08311 -1.05621 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0.17748 0.18093 0.18479 0.18686 0.18891 0.19273 0.19584 0.19625 0.19815 0.20010 0.20147 0.20590 0.20958 0.21103 0.21274 0.21620 0.21961 0.22188 0.22501 0.22820 0.23159 0.23434 0.23510 0.23791 0.24136 0.24429 0.24460 0.24788 0.24897 0.25589 0.25763 0.25883 0.26360 0.26416 0.26716 0.26950 0.27613 0.27848 0.28112 0.28655 0.29045 0.29258 0.29346 0.29663 0.29832 0.30113 0.30486 0.31186 0.31310 0.31524 0.31682 0.32370 0.32678 0.33332 0.33910 0.34088 0.34496 0.35084 0.35613 0.35955 0.36248 0.36741 0.37415 0.38012 0.38363 0.38608 0.39859 0.40159 0.40327 0.41398 0.43325 0.43847 0.43906 0.44813 0.45528 0.45634 0.46197 0.46681 0.47624 0.48433 0.48954 0.49511 0.50279 0.50421 0.50840 0.51386 0.52331 0.52708 0.53436 0.53908 0.53997 0.54592 0.54889 0.55780 0.56214 0.56687 0.57162 0.57449 0.58372 0.58842 0.59348 0.59497 0.60406 0.61206 0.61455 0.61702 0.62022 0.62910 0.63535 0.64064 0.64667 0.65290 0.65540 0.66076 0.66537 0.67047 0.67451 0.67719 0.68081 0.68456 0.69171 0.69525 0.69749 0.69846 0.70484 0.71396 0.71918 0.72330 0.72749 0.73498 0.73670 0.74271 0.74546 0.74719 0.75410 0.75652 0.76078 0.76760 0.77925 0.78655 0.79191 0.79627 0.80933 0.81823 0.81866 0.82440 0.83085 0.83532 0.83833 0.84332 0.84518 0.85296 0.85570 0.85942 0.86374 0.86729 0.87877 0.88366 0.89366 0.89720 0.89920 0.90923 0.91567 0.92557 0.93199 0.93378 0.94299 0.95043 0.95989 0.96483 0.98212 0.99846 1.00913 1.01574 1.02004 1.03005 1.03779 1.04242 1.05395 1.05582 1.06257 1.07318 1.07582 1.09198 1.09862 1.10777 1.12147 1.13244 1.14437 1.15210 1.16132 1.17922 1.18818 1.19634 1.20195 1.22202 1.22916 1.24859 1.25953 1.27952 1.28083 1.28670 1.29485 1.29788 1.30171 1.31845 1.33362 1.34322 1.35412 1.35772 1.37154 1.39649 1.40768 1.44985 1.45333 1.45904 1.46591 1.47314 1.47774 1.48746 1.50431 1.50715 1.51220 1.51782 1.52630 1.53550 1.53838 1.54138 1.55026 1.55611 1.56150 1.56462 1.57352 1.57721 1.58850 1.59320 1.59714 1.60545 1.60778 1.60796 1.64350 1.65150 1.65469 1.65813 1.67079 1.67977 1.68408 1.68487 1.69148 1.70060 1.70444 1.70812 1.72261 1.73298 1.73907 1.74462 1.75947 1.76974 1.77275 1.77465 1.78355 1.79915 1.80828 1.81730 1.82305 1.83290 1.84596 1.85216 1.86112 1.87084 1.87958 1.89084 1.89415 1.90474 1.91087 1.92416 1.93019 1.93737 1.94051 1.94565 1.95144 1.96011 1.96404 1.97541 1.97701 1.98101 1.98808 1.99374 2.01740 2.02437 2.03613 2.04994 2.05132 2.06093 2.07055 2.07551 2.07805 2.10353 2.10753 2.11518 2.15328 2.16019 2.18492 2.21183 2.22217 2.23059 2.23407 2.25331 2.26132 2.27122 2.28114 2.30440 2.32109 2.33446 2.33882 2.35507 2.36309 2.38613 2.40131 2.40422 2.41540 2.42952 2.43379 2.44261 2.45953 2.46244 2.46809 2.48677 2.49631 2.51086 2.51950 2.53013 2.53369 2.53813 2.55619 2.56799 2.57405 2.59083 2.61233 2.61534 2.62814 2.63237 2.64744 2.65223 2.65645 2.66400 2.68268 2.69138 2.71209 2.71635 2.72757 2.73750 2.74341 2.74438 2.74911 2.75226 2.76209 2.76422 2.77822 2.78116 2.78757 2.79231 2.79458 2.80770 2.81708 2.82672 2.83343 2.83863 2.85432 2.86660 2.87751 2.88683 2.89310 2.90163 2.91590 2.91905 2.92310 2.92751 2.93477 2.95145 2.95510 2.97285 2.99188 3.02269 3.03092 3.04946 3.06527 3.08611 3.08787 3.10776 3.11191 3.12316 3.16463 3.16814 3.19351 3.22618 3.23450 3.25962 3.28406 3.29155 3.33899 3.36065 3.37565 3.38292 3.39657 3.41882 3.42869 3.47103 3.49364 3.52372 3.53522 3.55947 3.57234 3.57955 3.62264 3.63624 3.66128 3.72267 3.77647 3.78504 3.78998 3.80786 3.82696 3.83581 3.86359 3.89220 3.94575 3.97501 3.97817 3.98308 4.01665 4.02813 4.09579 4.13584 4.14277 4.15109 4.15325 4.23720 4.27194 4.29163 4.32550 4.36564 4.82331 4.83523 4.88747 4.89829 5.14728 5.18603 5.25470 5.30029 5.35063 5.79750 5.86688 9.76944 23.54937 23.66149 23.77922 23.88637 23.89477 23.91123 23.94466 23.96081 23.98001 23.98975 23.99665 24.01976 24.03446 24.07825 24.08343 24.09521 24.15529 24.18775 25.82186 26.11592 26.57219 35.52390 35.59485 50.03049 50.05884 215.76040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.429896 -0.201084 -0.162718 0.217889 0.275107 -0.270396 -0.431618 -0.379193 -0.309006 -0.597868 0.795884 -1.127405 0.840867 -0.234043 -0.393004 -0.158056 -0.047440 -0.782924 -0.108210 -0.190796 -0.158349 -0.560448 0.608592 0.156600 0.164976 0.138259 0.182761 0.132114 0.144249 0.173316 0.135061 0.172372 0.263446 0.151394 0.127734 0.131662 0.128969 0.158337 0.154006 0.128653 0.147384 0.153031 -0.00000 -9.49661343e-01 -2.30783508e-01 -1.14733140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4138 -0.5866 -2.9162 3.8308 -160.5952 -137.6479 -142.0737 -10.7114 -7.0445 -1.7062 -13.8229 9.1244 4.6986 -10.7114 -7.0445 -1.7062 -8.4968 -13.3637 -6.3369 -29.5541 -48.1512 -1.4986 0.3108 14.8711 -4.8595 8.0888 -8258.9460 -3137.8055 -829.3923 -171.8265 -52.5605 -86.1636 -64.8649 1.8691 3.5844 -1797.3362 -1449.4960 -646.8352 -54.9911 -46.6422 11.1099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1417.8445861 8.06E-9 3.501E-6 -11.3730171,7.7167829,3.6562342,-6.5968262,5.429485,0.4997703 C01 [X(C18H19Cl1N2O2)] 0.9899366 0.0930532 -1.1326313 -0.000009154 0.000000679 0.000003239 -0.000000163 0.000001997 0.000000203 -0.000003396 -0.000002146 0.000008865 0.000003299 0.000006249 -0.000010517 -0.000004852 0.000002302 0.000003484 -0.000004668 0.000005801 0.000004737 0.000004134 0.000005033 -0.000001525 -0.000001934 0.000000244 -0.000002200 -0.000000713 0.000001985 0.000002872 -0.000003620 -0.000012462 -0.000001435 0.000001086 0.000002490 -0.000000920 0.000006890 0.000001219 -0.000007559 -0.000000008 -0.000002268 -0.000000415 0.000002130 -0.000000869 -0.000001449 -0.000003206 0.000002290 -0.000001743 -0.000001902 0.000002532 0.000000082 0.000000636 -0.000003249 0.000001137 -0.000001374 -0.000000856 0.000001279 0.000005720 0.000000611 0.000002866 -0.000002322 -0.000001612 -0.000005156 -0.000001659 0.000003097 0.000002721 -0.000011176 0.000001556 0.000003353 0.000016360 -0.000007907 -0.000003637 0.000000171 -0.000000823 0.000001542 0.000000402 -0.000000567 0.000000916 0.000001301 -0.000000728 0.000000504 0.000001031 -0.000000677 -0.000000568 0.000001870 0.000000745 0.000000166 0.000002731 0.000001734 0.000001293 0.000001357 -0.000000545 -0.000001061 0.000000535 -0.000000322 -0.000000469 -0.000000635 -0.000000586 -0.000000802 0.000001675 -0.000002516 0.000002150 -0.000001833 -0.000000148 -0.000000484 0.000000182 0.000000765 -0.000001083 -0.000001394 -0.000001623 -0.000000990 -0.000000633 0.000000871 -0.000002125 0.000002581 0.000001490 0.000000072 0.000000503 -0.000001177 0.000001606 -0.000001119 -0.000000324 -0.000001065 -0.000000105 -0.000001332 -0.000000084 0.000001271 -0.000000954 0.000002198 311.6577999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7931,.2409,-.3258;-3.9304,-.9253,.2574;-.5559,1.5281,1.5283;-2.3062,.5471,-.3993;-.938,.6945,-.5552;-3.2181,1.744,-.5713;-2.3804,2.9408,-1.0377;-4.2709,1.4123,-1.6425;-3.8732,2.0761,.7795;-2.7564,-.683,.0476;-1.6891,-1.737,.2258;-.1211,1.0661,.489;1.3381,.854,.2358;-1.0295,-1.8735,1.4485;-1.3924,-2.605,-.827;-.0664,-2.8674,1.6102;-.4272,-3.5978,-.6617;1.8131,-.2823,-.4279;2.2465,1.7838,.7495;.2398,-3.728,.5563;3.1808,-.4777,-.5977;3.6132,1.6071,.5714;4.0668,.4758,-.1051;-3.0535,3.7873,-1.1891;-1.6392,3.228,-.2908;-1.8739,2.7417,-1.985;-4.885,.5649,-1.3428;-3.7879,1.1808,-2.5965;-4.9217,2.2777,-1.7923;-3.1017,2.2613,1.5288;-4.4885,2.9738,.6727;-4.5097,1.2596,1.1175;-.5392,.3758,-1.4253;-1.2549,-1.191,2.2595;-1.9192,-2.5081,-1.7706;.4491,-2.9651,2.5588;-.201,-4.2712,-1.4809;1.1254,-1.0478,-.7696;1.8703,2.6416,1.2935;.991,-4.4988,.6848;3.556,-1.3632,-1.094;4.3221,2.329,.9557; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Halofenozide CONF7 gas EM64L-G16RevC.01 120 C1[X(C18H19ClN2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7931,.2409,-.3258;-3.9304,-.9253,.2574;-.5559,1.5281,1.5283;-2.3062,.5471,-.3993;-.938,.6945,-.5552;-3.2181,1.744,-.5713;-2.3804,2.9407,-1.0377;-4.2709,1.4123,-1.6425;-3.8732,2.0761,.7795;-2.7564,-.683,.0476;-1.6891,-1.737,.2258;-.1211,1.0661,.489;1.3381,.854,.2358;-1.0295,-1.8735,1.4485;-1.3924,-2.605,-.827;-.0664,-2.8674,1.6102;-.4272,-3.5978,-.6617;1.8131,-.2823,-.4279;2.2465,1.7838,.7495;.2398,-3.728,.5563;3.1808,-.4777,-.5977;3.6132,1.6071,.5714;4.0668,.4758,-.1051;-3.0535,3.7873,-1.1891;-1.6392,3.228,-.2908;-1.8739,2.7417,-1.985;-4.885,.5649,-1.3428;-3.7879,1.1808,-2.5965;-4.9217,2.2777,-1.7923;-3.1017,2.2613,1.5288;-4.4885,2.9738,.6727;-4.5097,1.2596,1.1175;-.5392,.3758,-1.4253;-1.2549,-1.191,2.2595;-1.9192,-2.5081,-1.7706;.4491,-2.9651,2.5588;-.201,-4.2712,-1.4809;1.1254,-1.0478,-.7696;1.8703,2.6416,1.2935;.991,-4.4988,.6848;3.556,-1.3633,-1.094;4.3221,2.329,.9557; Optimization Halofenozide CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 12 5 6 10 12 33 7 8 9 24 25 26 27 28 29 30 31 32 11 14 15 13 18 19 16 34 17 35 20 36 20 37 21 38 22 39 40 23 41 23 42 1.7561 1.217 1.2177 1.3849 1.5145 1.384 1.3768 1.0088 1.5335 1.5381 1.5375 1.0921 1.0907 1.0925 1.0886 1.094 1.0932 1.0913 1.0936 1.089 1.5106 1.396 1.3964 1.4961 1.3991 1.3977 1.3934 1.0837 1.3945 1.0849 1.3946 1.084 1.3948 1.0843 1.392 1.0843 1.3895 1.0832 1.084 1.3917 1.0822 1.394 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 12 4 4 4 7 7 8 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 4 10 10 14 3 3 5 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 1 1 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 10 10 12 33 33 7 8 9 8 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 11 11 14 15 15 5 13 13 18 19 19 16 34 34 17 35 35 20 36 36 20 37 37 21 38 38 22 39 39 17 40 40 23 41 41 23 42 42 21 22 22 119.8648 116.891 122.902 121.9708 116.9996 120.3226 108.8058 108.7083 109.1119 109.2942 109.3556 111.5198 108.0831 111.6207 112.0159 108.035 107.8641 109.0689 111.2422 110.5341 109.4021 108.9327 108.5459 108.1068 109.7992 109.3407 111.0857 108.9964 109.1077 108.4724 123.1221 121.491 115.3655 120.3569 119.6662 119.9465 122.5369 123.1269 114.3362 121.7726 118.5184 119.601 119.87 119.7103 120.406 120.0147 119.8035 120.1807 120.2728 119.6399 120.0863 120.0624 119.7987 120.1381 120.3639 120.5026 119.0529 120.5015 119.0507 120.4469 119.8288 120.0889 120.0817 119.0881 120.7599 120.1472 119.0426 120.923 120.0329 119.3194 119.302 121.3756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 33 33 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 2 2 4 4 10 10 15 15 10 10 14 14 3 3 5 5 12 12 19 19 12 12 18 18 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 37 13 13 38 38 13 13 39 39 18 18 41 41 19 19 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 33 12 33 7 8 9 7 8 9 2 11 2 11 3 13 3 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 16 34 16 34 17 35 17 35 18 19 18 19 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 17 40 17 40 16 40 16 40 23 41 23 41 23 42 23 42 1 22 1 22 1 21 1 21 87.3829 -102.2292 -86.0957 84.2921 5.2072 124.1441 -114.0379 178.278 -62.7851 59.0329 178.0205 -3.6415 4.7571 -176.9048 -14.2143 165.8013 175.7106 -4.2737 178.1875 -63.1435 59.4948 59.6183 178.2873 -59.0744 -62.7197 55.9493 178.5876 61.3751 -59.7782 -178.7106 -179.995 58.8517 -60.0807 -58.9637 179.883 60.9506 57.2897 176.8283 -63.4867 -61.6134 57.9252 177.6102 177.3911 -63.0703 56.6147 -91.662 86.3311 89.9702 -92.0366 178.6609 -2.6778 0.6734 179.3347 -178.7271 0.9038 -0.7256 178.9053 140.1495 -36.0544 -39.8663 143.9298 -177.2613 -0.5568 -1.0974 175.607 178.1766 -1.4781 1.888 -177.7666 -0.1126 179.5196 -178.7644 0.8677 0.2159 179.8805 -179.4136 0.251 -0.3967 179.872 179.9728 0.2416 0.3446 -179.9241 -179.3189 0.4124 -0.3535 178.8607 -177.1054 2.1088 -1.2028 179.2442 178.447 -1.1059 -179.5792 1.0539 1.2017 -178.1652 -179.6466 -0.2796 -0.0896 179.2774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00241 0.00348 0.00398 0.00498 0.00617 0.00863 0.01154 0.01520 0.01618 0.01696 0.01725 0.01748 0.01754 0.01868 0.02055 0.02120 0.02277 0.02351 0.02469 0.02512 0.02626 0.02702 0.02807 0.02859 0.02871 0.02985 0.03069 0.03596 0.04409 0.04531 0.04583 0.04672 0.04737 0.04807 0.04917 0.05250 0.05479 0.06158 0.06243 0.11003 0.11271 0.11520 0.11524 0.11948 0.11984 0.12112 0.12186 0.12239 0.12498 0.12687 0.12719 0.12788 0.13093 0.14079 0.14493 0.14825 0.15065 0.15594 0.15939 0.16059 0.17968 0.18407 0.18868 0.18976 0.19192 0.19321 0.19422 0.19481 0.19720 0.20155 0.20929 0.22674 0.23211 0.24301 0.24795 0.25702 0.27176 0.27581 0.27923 0.28827 0.29341 0.31625 0.33083 0.33324 0.33510 0.33559 0.33752 0.33954 0.34376 0.34582 0.34756 0.34826 0.35242 0.35421 0.35584 0.35689 0.35756 0.35807 0.36020 0.36115 0.36209 0.36973 0.40719 0.40943 0.40999 0.41412 0.42393 0.44512 0.46124 0.46215 0.46294 0.46372 0.46528 0.47370 0.50432 0.50623 0.64882 0.80821 0.81614 Angle between quadratic step and forces= 68.29 degrees. 1 2 0.00032446 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.31859 2.29973 2.30107 2.61712 2.86208 2.61538 2.60183 1.90629 2.89781 2.90661 2.90552 2.06373 2.06116 2.06448 2.05710 2.06743 2.06590 2.06226 2.06655 2.05798 2.85453 2.63802 2.63879 2.82722 2.64388 2.64131 2.63319 2.04786 2.63523 2.05021 2.63541 2.04844 2.63577 2.04906 2.63044 2.04897 2.62578 2.04700 2.04850 2.62998 2.04511 2.63423 2.04522 2.09204 2.04013 2.14504 2.12879 2.04203 2.10003 1.89902 1.89732 1.90436 1.90754 1.90862 1.94639 1.88641 1.94815 1.95505 1.88557 1.88258 1.90361 1.94154 1.92918 1.90943 1.90124 1.89448 1.88682 1.91636 1.90835 1.93881 1.90235 1.90429 1.89320 2.14889 2.12042 2.01351 2.10062 2.08857 2.09346 2.13867 2.14897 1.99554 2.12533 2.06854 2.08743 2.09213 2.08934 2.10148 2.09465 2.09097 2.09755 2.09916 2.08811 2.09590 2.09548 2.09088 2.09680 2.10075 2.10317 2.07786 2.10315 2.07783 2.10219 2.09141 2.09595 2.09582 2.07848 2.10766 2.09696 2.07769 2.11050 2.09497 2.08252 2.08221 2.11840 1.52512 -1.78424 -1.50265 1.47117 0.09088 2.16672 -1.99034 3.11154 -1.09581 1.03032 3.10704 -0.06356 0.08303 -3.08757 -0.24809 2.89378 3.06673 -0.07459 3.10996 -1.10206 1.03838 1.04054 3.11170 -1.03104 -1.09466 0.97650 3.11694 1.07120 -1.04333 -3.11909 -3.14150 1.02716 -1.04861 -1.02911 3.13955 1.06379 0.99989 3.08624 -1.10805 -1.07536 1.01099 3.09988 3.09606 -1.10078 0.98811 -1.59980 1.50676 1.57028 -1.60634 3.11822 -0.04674 0.01175 3.12998 -3.11938 0.01577 -0.01266 3.12249 2.44607 -0.62927 -0.69580 2.51205 -3.09379 -0.00972 -0.01915 3.06492 3.10977 -0.02580 0.03295 -3.10261 -0.00196 3.13321 -3.12003 0.01514 0.00377 3.13951 -3.13136 0.00438 -0.00692 3.13936 3.14112 0.00422 0.00601 -3.14027 -3.12971 0.00720 -0.00617 3.12171 -3.09107 0.03681 -0.02099 3.12840 3.11449 -0.01930 -3.13425 0.01839 0.02097 -3.10957 -3.13542 -0.00488 -0.00156 3.12898 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 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 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0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00008 -0.00027 0.00031 0.00012 0.00049 0.00044 0.00045 0.00007 0.00003 0.00003 -0.00033 -0.00034 0.00007 0.00006 0.00008 0.00007 0.00028 0.00027 -0.00012 -0.00011 -0.00013 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00009 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00008 0.00005 0.00010 0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00005 0.00004 0.00001 -0.00000 -0.00005 -0.00005 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00008 -0.00027 0.00031 0.00012 0.00049 0.00044 0.00045 0.00007 0.00003 0.00003 -0.00033 -0.00034 0.00007 0.00006 0.00008 0.00007 0.00028 0.00027 -0.00012 -0.00011 -0.00013 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00009 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00008 0.00005 0.00010 0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00005 0.00004 0.00001 -0.00000 -0.00005 -0.00005 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 3.31854 2.29972 2.30108 2.61713 2.86210 2.61542 2.60183 1.90629 2.89782 2.90661 2.90551 2.06372 2.06116 2.06449 2.05710 2.06743 2.06590 2.06226 2.06655 2.05799 2.85452 2.63802 2.63878 2.82722 2.64387 2.64132 2.63318 2.04786 2.63523 2.05021 2.63542 2.04844 2.63576 2.04906 2.63044 2.04896 2.62577 2.04699 2.04850 2.62998 2.04511 2.63425 2.04522 2.09202 2.04013 2.14503 2.12882 2.04201 2.09999 1.89900 1.89729 1.90439 1.90753 1.90865 1.94639 1.88640 1.94816 1.95502 1.88557 1.88261 1.90361 1.94155 1.92917 1.90941 1.90123 1.89450 1.88684 1.91635 1.90835 1.93879 1.90237 1.90429 1.89320 2.14888 2.12043 2.01350 2.10063 2.08856 2.09347 2.13867 2.14895 1.99556 2.12535 2.06853 2.08742 2.09212 2.08933 2.10149 2.09465 2.09097 2.09755 2.09916 2.08811 2.09590 2.09548 2.09088 2.09681 2.10075 2.10318 2.07785 2.10315 2.07783 2.10219 2.09141 2.09594 2.09583 2.07849 2.10765 2.09696 2.07770 2.11050 2.09495 2.08254 2.08222 2.11838 1.52504 -1.78451 -1.50235 1.47129 0.09137 2.16717 -1.98989 3.11161 -1.09578 1.03035 3.10671 -0.06390 0.08310 -3.08751 -0.24800 2.89385 3.06701 -0.07432 3.10984 -1.10217 1.03825 1.04048 3.11165 -1.03111 -1.09474 0.97643 3.11686 1.07122 -1.04329 -3.11906 -3.14153 1.02714 -1.04863 -1.02911 3.13957 1.06380 0.99990 3.08627 -1.10803 -1.07535 1.01101 3.09989 3.09605 -1.10077 0.98811 -1.59972 1.50681 1.57037 -1.60628 3.11819 -0.04676 0.01176 3.13000 -3.11933 0.01581 -0.01265 3.12249 2.44602 -0.62931 -0.69584 2.51202 -3.09379 -0.00971 -0.01916 3.06492 3.10977 -0.02580 0.03296 -3.10261 -0.00198 3.13321 -3.12005 0.01514 0.00375 3.13950 -3.13136 0.00439 -0.00691 3.13937 3.14111 0.00421 0.00602 -3.14027 -3.12971 0.00719 -0.00617 3.12171 -3.09108 0.03680 -0.02100 3.12840 3.11448 -0.01930 -3.13425 0.01839 0.02097 -3.10957 -3.13542 -0.00488 -0.00156 3.12898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001289 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.886129e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 12 5 6 10 12 33 7 8 9 24 25 26 27 28 29 30 31 32 11 14 15 13 18 19 16 34 17 35 20 36 20 37 21 38 22 39 40 23 41 23 42 1.7561 1.217 1.2177 1.3849 1.5145 1.384 1.3768 1.0088 1.5335 1.5381 1.5375 1.0921 1.0907 1.0925 1.0886 1.094 1.0932 1.0913 1.0936 1.089 1.5106 1.396 1.3964 1.4961 1.3991 1.3977 1.3934 1.0837 1.3945 1.0849 1.3946 1.084 1.3948 1.0843 1.392 1.0843 1.3895 1.0832 1.084 1.3917 1.0822 1.394 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 12 4 4 4 7 7 8 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 4 10 10 14 3 3 5 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 1 1 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 10 10 12 33 33 7 8 9 8 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 11 11 14 15 15 5 13 13 18 19 19 16 34 34 17 35 35 20 36 36 20 37 37 21 38 38 22 39 39 17 40 40 23 41 41 23 42 42 21 22 22 119.8648 116.891 122.902 121.9708 116.9996 120.3226 108.8058 108.7083 109.1119 109.2942 109.3556 111.5198 108.0831 111.6207 112.0159 108.035 107.8641 109.0689 111.2422 110.5341 109.4021 108.9327 108.5459 108.1068 109.7992 109.3407 111.0857 108.9964 109.1077 108.4724 123.1221 121.491 115.3655 120.3569 119.6662 119.9465 122.5369 123.1269 114.3362 121.7726 118.5184 119.601 119.87 119.7103 120.406 120.0147 119.8035 120.1807 120.2728 119.6399 120.0863 120.0624 119.7987 120.1381 120.3639 120.5026 119.0529 120.5015 119.0507 120.4469 119.8288 120.0889 120.0817 119.0881 120.7599 120.1472 119.0426 120.923 120.0329 119.3194 119.302 121.3756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 33 33 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 2 2 4 4 10 10 15 15 10 10 14 14 3 3 5 5 12 12 19 19 12 12 18 18 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 37 13 13 38 38 13 13 39 39 18 18 41 41 19 19 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 33 12 33 7 8 9 7 8 9 2 11 2 11 3 13 3 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 16 34 16 34 17 35 17 35 18 19 18 19 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 17 40 17 40 16 40 16 40 23 41 23 41 23 42 23 42 1 22 1 22 1 21 1 87.3829 -102.2292 -86.0957 84.2921 5.2072 124.1441 -114.0379 178.278 -62.7851 59.0329 178.0205 -3.6415 4.7571 -176.9048 -14.2143 165.8013 175.7106 -4.2737 178.1875 -63.1435 59.4948 59.6183 178.2873 -59.0744 -62.7197 55.9493 178.5876 61.3751 -59.7782 -178.7106 -179.995 58.8517 -60.0807 -58.9637 179.883 60.9506 57.2897 176.8283 -63.4867 -61.6134 57.9252 177.6102 177.3911 -63.0703 56.6147 -91.662 86.3311 89.9702 -92.0366 178.6609 -2.6778 0.6734 179.3347 -178.7271 0.9038 -0.7256 178.9053 140.1495 -36.0544 -39.8663 143.9298 -177.2613 -0.5568 -1.0974 175.607 178.1766 -1.4781 1.888 -177.7666 -0.1126 179.5196 -178.7644 0.8677 0.2159 179.8805 -179.4136 0.251 -0.3967 179.872 179.9728 0.2416 0.3446 -179.9241 -179.3189 0.4124 -0.3535 178.8607 -177.1054 2.1088 -1.2028 179.2442 178.447 -1.1059 -179.5792 1.0539 1.2017 -178.1652 -179.6466 -0.2796 -0.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 651 A 628 A 628 997 651 87 87 2063.4221648664 42 42 42 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 -0.0530323930 0.000000 9.810505 0.000000 6.738303 4.361306 0.000000 8.105391 2.288475 2.782319 0.000000 6.750233 3.498336 2.276356 1.384921 0.000000 9.139003 2.884304 3.397361 1.514548 2.510142 0.000000 8.637222 4.361875 3.450877 2.478449 2.712768 1.533456 0.000000 10.217093 3.031434 4.885478 2.480735 3.578487 1.538112 2.505184 0.000000 9.900803 3.046940 3.444547 2.486512 3.507918 1.537533 2.505663 2.542595 0.000000 8.607346 1.216964 3.452987 1.383999 2.359516 2.546873 3.801405 3.088714 3.065144 0.000000 7.758811 2.383962 3.693416 2.447123 2.661944 3.884653 4.894416 4.480355 4.429004 1.510551 0.000000 6.026815 4.304603 1.217673 2.415141 1.376827 3.342938 3.309007 4.677977 3.896459 3.193521 3.222558 0.000000 4.531923 5.560851 2.390024 3.711915 2.414887 4.711964 4.450114 5.941396 5.380165 4.377485 3.984598 1.496101 0.000000 7.359807 3.276115 3.435374 3.302058 3.258490 4.685751 5.584210 5.554905 4.912565 2.522286 1.395979 3.222908 3.809918 0.000000 7.744844 3.230901 4.830124 3.309635 3.341725 4.723625 5.637018 5.008872 5.536018 2.513891 1.396385 4.101850 4.533259 2.417606 0.000000 6.909676 4.531298 4.423496 4.551261 4.258648 5.996516 6.789806 6.824501 6.294447 3.801285 2.414112 4.090581 4.208414 1.393425 2.787052 0.000000 7.317167 4.501050 5.575642 4.558462 4.323882 6.027641 6.834399 6.390334 6.792978 3.797957 2.417158 4.813487 4.872433 2.790850 1.394502 2.413593 0.000000 4.015521 5.819861 3.566058 4.202064 2.922131 5.425851 5.324046 6.431303 6.273241 4.611606 3.848202 2.529833 1.399081 3.759424 3.978682 3.790706 4.008275 0.000000 4.014323 6.762796 2.919891 4.855553 3.609706 5.622142 5.093241 6.952424 6.126747 5.621979 5.306519 2.487715 1.397722 4.959538 5.915183 5.265406 6.172695 2.417219 0.000000 6.882569 5.033326 5.404077 5.066654 4.709610 6.570457 7.340144 7.183472 7.117058 4.302033 2.791719 4.808067 4.722653 2.417811 2.416355 1.394599 1.394788 3.913648 5.868891 0.000000 2.722948 7.176382 4.744104 5.585384 4.282537 6.773683 6.542637 7.758270 7.627377 5.975674 5.097022 3.803524 2.421542 4.884877 5.049025 4.596769 4.770426 1.391968 2.793255 4.532753 0.000000 2.724573 7.963476 4.278269 6.091386 4.776545 6.927589 6.347535 8.191337 7.503928 6.788975 6.278239 3.774196 2.419889 5.868432 6.689842 5.885554 6.703464 2.794417 1.389505 6.312123 2.429035 0.000000 1.756123 8.127072 5.014478 6.380168 5.029736 7.409163 6.965053 8.529789 8.147781 6.922559 6.175435 4.270820 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0.3790564 0.1540834 0.1222377 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= 628 RedAO= T EigKep= 1.23D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 8.50D-07 NBFU= 626 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1417.84458611795 -1417.84458611773 0.000000000216 -1417.84458612 2 1.412668254503e+03 -7.448962503747e+03 2.555080530653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548887201 LenY= 7548462749 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.35% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.69D-14 1.00D-09 XBig12= 3.02D+02 6.50D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.69D-14 1.00D-09 XBig12= 7.50D+01 1.54D+00. 126 vectors produced by pass 2 Test12= 4.69D-14 1.00D-09 XBig12= 5.14D-01 7.71D-02. 126 vectors produced by pass 3 Test12= 4.69D-14 1.00D-09 XBig12= 2.91D-03 5.96D-03. 126 vectors produced by pass 4 Test12= 4.69D-14 1.00D-09 XBig12= 7.06D-06 3.58D-04. 116 vectors produced by pass 5 Test12= 4.69D-14 1.00D-09 XBig12= 1.30D-08 1.02D-05. 47 vectors produced by pass 6 Test12= 4.69D-14 1.00D-09 XBig12= 1.95D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 4.69D-14 1.00D-09 XBig12= 2.33D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 796 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.952 -17.098 227.369 -0.008 -17.374 190.792 425.681 -26.042 339.155 5.268 -47.831 341.924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38565.600S Sun Aug 4 10:39:59 2024 -101.56864 -19.11417 -19.10449 -14.38920 -14.38598 -10.29904 -10.28920 -10.26069 -10.23224 -10.21266 -10.21054 -10.20829 -10.20779 -10.20721 -10.20216 -10.19486 -10.19342 -10.19126 -10.19072 -10.19028 -10.16937 -10.16060 -10.15126 -9.48321 -7.24780 -7.23809 -7.23765 -1.08311 -1.05621 -1.01124 -0.91511 -0.87797 -0.87732 -0.85685 -0.80841 -0.78417 -0.77516 -0.76624 -0.76309 -0.69913 -0.69139 -0.66751 -0.65204 -0.64691 -0.62717 -0.61517 -0.60661 -0.59150 -0.55616 -0.55102 -0.50679 -0.50608 -0.49827 -0.49134 -0.47948 -0.47301 -0.46219 -0.45877 -0.45346 -0.44640 -0.44149 -0.44041 -0.43296 -0.43163 -0.41981 -0.41318 -0.40404 -0.39682 -0.39028 -0.38726 -0.38118 -0.37795 -0.37412 -0.37001 -0.36128 -0.35335 -0.34703 -0.34428 -0.33140 -0.30250 -0.29336 -0.28825 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2.27122 2.28114 2.30440 2.32109 2.33446 2.33882 2.35507 2.36309 2.38613 2.40131 2.40422 2.41540 2.42952 2.43379 2.44261 2.45953 2.46244 2.46809 2.48677 2.49631 2.51086 2.51950 2.53013 2.53369 2.53813 2.55619 2.56799 2.57405 2.59083 2.61233 2.61534 2.62814 2.63237 2.64744 2.65223 2.65645 2.66400 2.68268 2.69138 2.71209 2.71635 2.72757 2.73750 2.74341 2.74438 2.74911 2.75226 2.76209 2.76422 2.77822 2.78116 2.78757 2.79231 2.79458 2.80770 2.81708 2.82672 2.83343 2.83863 2.85432 2.86660 2.87751 2.88683 2.89310 2.90163 2.91590 2.91905 2.92310 2.92751 2.93477 2.95145 2.95510 2.97285 2.99188 3.02269 3.03092 3.04946 3.06527 3.08611 3.08787 3.10776 3.11191 3.12316 3.16463 3.16814 3.19351 3.22618 3.23450 3.25962 3.28406 3.29155 3.33899 3.36065 3.37565 3.38292 3.39657 3.41882 3.42869 3.47103 3.49364 3.52372 3.53522 3.55947 3.57234 3.57955 3.62264 3.63624 3.66128 3.72267 3.77647 3.78504 3.78998 3.80786 3.82696 3.83581 3.86359 3.89220 3.94575 3.97501 3.97817 3.98308 4.01665 4.02813 4.09579 4.13584 4.14277 4.15109 4.15325 4.23720 4.27194 4.29163 4.32550 4.36564 4.82331 4.83523 4.88747 4.89829 5.14728 5.18603 5.25470 5.30029 5.35063 5.79750 5.86688 9.76944 23.54937 23.66149 23.77922 23.88637 23.89477 23.91123 23.94466 23.96081 23.98001 23.98975 23.99665 24.01976 24.03446 24.07825 24.08343 24.09521 24.15529 24.18775 25.82186 26.11592 26.57219 35.52390 35.59485 50.03049 50.05884 215.76040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.429896 -0.201084 -0.162718 0.217889 0.275107 -0.270396 -0.431618 -0.379192 -0.309006 -0.597868 0.795884 -1.127405 0.840867 -0.234043 -0.393004 -0.158056 -0.047440 -0.782924 -0.108210 -0.190796 -0.158349 -0.560448 0.608592 0.156600 0.164976 0.138259 0.182761 0.132114 0.144249 0.173316 0.135061 0.172372 0.263446 0.151394 0.127734 0.131662 0.128969 0.158337 0.154006 0.128653 0.147384 0.153031 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C C C C C C C C C C 0.429896 -0.201084 -0.162718 0.217889 0.538553 -0.270396 0.028217 0.079931 0.171743 -0.597868 0.795884 -1.127405 0.840867 -0.082649 -0.265270 -0.026394 0.081529 -0.624587 0.045796 -0.062143 -0.010965 -0.407417 0.608592 0.00000 -9.49661500e-01 -2.30783476e-01 -1.14733166e+00 3.03952053e+02 -1.70981188e+01 2.27369027e+02 -8.03292906e-03 -1.73739213e+01 1.90791982e+02 0.0010 0.0011 0.0017 1.9899 2.8923 5.0058 21.4126 25.8404 41.3499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4084 25.8255 41.3455 46.4308 56.3057 72.6527 83.0588 101.7248 115.5815 134.1942 187.5974 210.1528 229.2148 240.1907 257.2985 264.4164 271.0730 290.2251 317.7991 336.9330 350.2951 360.2596 389.9267 400.4046 405.6594 416.1268 426.6618 453.5777 464.9176 493.0750 503.2016 509.8951 543.5813 580.6812 630.3322 641.6808 665.2692 699.3550 711.1262 717.3426 752.0987 767.9373 780.1805 797.3259 809.5759 844.7793 858.8649 862.5761 878.2828 910.7354 933.5498 938.3086 945.8319 979.7421 982.7876 990.1922 992.8858 1010.1142 1015.7919 1032.0777 1048.3829 1057.7293 1065.4121 1096.7907 1104.5317 1107.8664 1142.1758 1157.8221 1191.1426 1210.9494 1213.5639 1219.1422 1242.5738 1252.4366 1280.8183 1293.1176 1319.1510 1320.9322 1331.9718 1355.9718 1359.2004 1404.2942 1407.0217 1428.4882 1438.0477 1472.0052 1478.1724 1495.0912 1499.6831 1505.7380 1509.9798 1519.7428 1523.2113 1527.8612 1536.8876 1605.6794 1617.1439 1632.6991 1641.0028 1734.1056 1746.6813 3027.3133 3035.1036 3040.7516 3087.1516 3102.5177 3107.6639 3119.7690 3137.3538 3139.8427 3157.9382 3166.8846 3175.5767 3175.9282 3184.4393 3188.8754 3192.3053 3201.7687 3204.4512 3604.0185 4.3425 6.8022 4.5666 3.9699 4.3995 4.8868 5.3274 6.7373 6.1885 5.8020 4.7468 4.9567 1.7844 2.6597 3.6596 3.6138 1.2090 3.2861 5.9621 2.0754 1.2892 5.4210 2.7041 4.4612 2.8634 2.9892 3.7201 1.4973 3.2791 3.2866 3.9974 2.9095 4.2276 3.2842 6.4538 6.8889 6.3139 5.2318 2.8315 2.0107 4.7174 7.0525 3.3964 3.1101 3.6766 1.2471 1.8659 1.2504 3.3142 6.5502 1.7434 1.5488 1.6265 1.3469 1.1995 1.3845 1.3591 1.2983 5.9414 3.8055 2.3574 1.5614 1.3821 4.4965 1.6231 2.5383 1.4099 3.6967 1.1341 1.1521 1.1583 2.2304 3.6953 2.7401 3.0438 4.2081 4.3290 7.3719 1.3414 1.5061 5.1816 1.2209 1.2355 2.6800 1.2186 2.1428 1.0455 1.0578 1.0551 1.0731 1.6049 1.0824 2.1994 1.9191 1.0609 6.7662 5.4045 5.4516 5.3593 11.9506 10.4575 1.0388 1.0372 1.0378 1.1014 1.1005 1.0996 1.1022 1.1010 1.0995 1.0864 1.0881 1.0913 1.0903 1.0944 1.0889 1.0978 1.0940 1.0955 1.0785 0.0012 0.0027 0.0046 0.0050 0.0082 0.0152 0.0217 0.0411 0.0487 0.0616 0.0984 0.1290 0.0552 0.0904 0.1427 0.1489 0.0523 0.1631 0.3548 0.1388 0.0932 0.4145 0.2422 0.4214 0.2776 0.3050 0.3990 0.1815 0.4176 0.4708 0.5964 0.4457 0.7360 0.6525 1.5108 1.6712 1.6464 1.5076 0.8436 0.6096 1.5722 2.4505 1.2180 1.1649 1.4198 0.5244 0.8109 0.5481 1.5062 3.2010 0.8952 0.8034 0.8573 0.7618 0.6826 0.7998 0.7894 0.7805 3.6120 2.3883 1.5266 1.0293 0.9243 3.1869 1.1667 1.8356 1.0837 2.9198 0.9480 0.9954 1.0051 1.9532 3.3616 2.5324 2.9420 4.1458 4.4384 7.5786 1.4022 1.6316 5.6400 1.4186 1.4411 3.2220 1.4848 2.7356 1.3460 1.3932 1.3981 1.4335 2.1560 1.4729 3.0066 2.6394 1.4765 10.2781 8.3273 8.5623 8.5030 21.1734 18.7977 5.6093 5.6294 5.6536 6.1846 6.2409 6.2566 6.3208 6.3848 6.3863 6.3833 6.4299 6.4842 6.4792 6.5386 6.5239 6.5915 6.6076 6.6279 8.2536 0.8232 0.0771 0.5175 0.3868 0.3951 0.3650 0.6307 5.0124 3.5591 2.3466 0.9775 2.9954 2.3337 6.3818 0.7440 0.8619 0.3162 7.1625 1.9921 2.3931 1.7807 4.1412 4.0800 5.9081 0.0467 1.0133 7.5445 86.6324 4.6667 29.3098 18.4895 13.2465 23.6459 7.8296 0.1222 0.7918 16.0817 7.0145 22.7370 42.4257 1.3287 9.7705 37.1546 38.0019 2.2010 0.1409 28.7221 0.1768 7.6002 20.3183 0.1484 6.7620 3.6985 0.1677 0.0865 0.2477 0.7535 0.2664 0.4480 40.4788 6.1954 5.4904 0.3849 17.6828 3.9039 106.0414 5.8249 22.1664 0.0071 1.8998 5.5877 55.6385 76.9570 9.1431 114.4261 100.2378 0.3904 9.0652 1.2738 9.8633 217.1676 18.4804 17.0520 7.4670 28.1386 7.0800 1.1046 10.1368 2.4376 1.0159 130.5271 11.5198 2.1641 26.6023 12.9812 4.5098 1.3482 82.6520 1.0375 222.0433 297.0156 22.3331 22.8191 31.9806 17.8330 27.0625 30.6264 21.8492 0.4812 9.8778 1.2576 1.1825 7.6168 5.0932 10.5868 0.0997 7.9070 0.8736 1.6474 22.5239 0.00 0.03 0.07 -0.04 -0.04 0.24 0.02 -0.02 -0.04 0.01 0.01 -0.03 0.01 -0.00 -0.04 0.02 0.01 -0.03 0.05 0.05 -0.21 0.11 0.10 0.09 -0.10 -0.11 0.00 -0.02 -0.02 0.09 -0.02 -0.02 0.02 0.02 -0.01 -0.03 0.01 -0.00 -0.02 -0.00 0.08 0.02 -0.04 -0.12 -0.04 -0.01 0.08 -0.05 -0.05 -0.12 -0.11 0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.03 -0.02 -0.11 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.02 0.03 0.05 0.06 -0.23 -0.01 -0.02 -0.29 0.12 0.14 -0.24 0.09 0.08 0.21 0.20 0.18 0.06 0.12 0.11 0.08 -0.16 -0.16 -0.07 -0.10 -0.11 -0.02 -0.12 -0.13 0.12 0.01 0.02 -0.03 0.02 0.16 0.07 -0.06 -0.20 -0.04 0.00 0.15 -0.06 -0.06 -0.19 -0.16 0.00 -0.01 -0.03 0.02 0.00 -0.01 -0.03 -0.02 -0.16 -0.00 0.01 0.02 0.02 0.02 0.04 0.03 0.21 0.08 -0.04 0.07 -0.05 0.01 -0.12 -0.05 0.03 -0.03 0.01 0.05 -0.08 -0.03 0.09 0.02 0.04 0.15 -0.03 0.09 0.07 0.04 0.03 0.10 0.10 0.05 -0.03 0.00 -0.02 -0.08 -0.05 -0.02 0.03 -0.09 -0.05 0.03 -0.05 -0.05 -0.14 -0.14 -0.04 -0.06 -0.01 0.00 -0.19 -0.19 -0.04 -0.11 -0.06 0.01 0.07 -0.03 -0.06 -0.01 0.01 -0.02 -0.17 -0.15 -0.02 0.07 0.04 -0.02 -0.01 0.08 0.01 0.03 0.10 0.02 0.19 0.00 0.13 0.16 -0.03 0.10 0.15 -0.09 0.09 0.03 0.07 -0.01 0.06 -0.02 0.02 0.11 0.07 0.05 0.11 0.08 0.05 0.15 0.13 0.07 0.06 0.14 0.02 0.06 -0.05 -0.03 -0.15 -0.17 -0.06 -0.02 0.06 0.02 -0.23 -0.26 -0.06 -0.10 -0.03 0.03 0.10 -0.07 -0.08 -0.04 -0.00 -0.02 -0.21 -0.19 -0.01 0.10 0.06 -0.02 -0.04 0.13 0.04 -0.02 0.01 0.08 -0.00 0.01 0.03 -0.02 -0.12 -0.03 -0.01 0.01 0.04 -0.01 0.02 0.02 -0.01 0.01 0.03 -0.00 0.01 0.02 -0.01 0.02 0.03 -0.00 0.00 0.02 -0.00 0.01 0.03 0.01 0.03 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 -0.02 -0.11 -0.02 -0.08 0.15 0.10 -0.00 -0.08 0.01 -0.13 0.17 0.13 -0.06 -0.02 0.03 0.12 0.00 -0.14 -0.14 0.06 0.09 -0.12 -0.03 0.05 0.14 0.00 -0.13 -0.12 -0.01 -0.02 0.03 -0.00 0.02 0.01 0.00 0.00 0.02 -0.01 0.02 0.02 -0.01 0.02 0.03 -0.02 0.03 0.03 -0.01 0.02 0.01 0.00 -0.01 0.02 0.01 0.01 0.01 -0.01 0.00 0.03 0.00 0.06 0.02 -0.22 -0.07 -0.08 0.25 0.14 0.05 -0.18 -0.02 -0.18 0.28 0.18 -0.05 -0.03 0.08 0.21 0.01 -0.22 -0.24 0.08 0.11 -0.17 -0.04 0.12 0.26 0.01 -0.19 -0.21 0.03 0.04 -0.06 -0.01 0.02 -0.03 0.01 -0.04 0.04 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.00 0.00 0.01 0.00 -0.01 0.06 -0.04 -0.00 -0.04 0.06 0.04 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.03 0.05 0.01 -0.01 0.04 0.09 0.09 0.03 -0.13 -0.12 -0.06 0.08 0.08 0.04 -0.14 -0.12 -0.05 0.02 0.09 0.17 -0.00 -0.09 -0.11 -0.03 -0.02 -0.00 0.02 0.11 0.15 0.00 -0.08 -0.14 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Halofenozide CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 651 A 628 A 628 997 651 87 87 2063.4221648664 42 42 42 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 -0.0530323930 0.000000 9.810505 0.000000 6.738303 4.361306 0.000000 8.105391 2.288475 2.782319 0.000000 6.750233 3.498336 2.276356 1.384921 0.000000 9.139003 2.884304 3.397361 1.514548 2.510142 0.000000 8.637222 4.361875 3.450877 2.478449 2.712768 1.533456 0.000000 10.217093 3.031434 4.885478 2.480735 3.578487 1.538112 2.505184 0.000000 9.900803 3.046940 3.444547 2.486512 3.507918 1.537533 2.505663 2.542595 0.000000 8.607346 1.216964 3.452987 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8305,-.581,-.4708;3.7945,1.1666,.2708;.5212,-1.3722,1.6349;2.2721,-.4384,-.3154;.919,-.673,-.4946;3.2519,-1.5918,-.3744;2.494,-2.8644,-.7714;4.3163,-1.2809,-1.4402;3.8838,-1.7871,1.0136;2.642,.8443,.0499;1.5147,1.8472,.1217;.0929,-1.0124,.5533;-1.3675,-.9013,.248;.8129,2.0356,1.3137;1.2029,2.618,-1.0001;-.2067,2.9833,1.3763;.1811,3.5647,-.9339;-1.8833,.1551,-.5105;-2.2393,-1.8404,.8064;-.5275,3.746,.2537;-3.2539,.2608,-.7291;-3.6076,-1.7539,.5809;-4.1014,-.7022,-.1894;3.2159,-3.6807,-.8421;1.7477,-3.1373,-.0242;2.0056,-2.7638,-1.7434;4.8748,-.3809,-1.189;3.85,-1.1471,-2.4208;5.017,-2.1172,-1.5085;3.1016,-1.9599,1.7548;4.5494,-2.6544,.9898;4.4652,-.9138,1.3058;.5295,-.4415,-1.3958;1.0507,1.4279,2.1788;1.7616,2.482,-1.9201;-.7544,3.1211,2.3015;-.0568,4.1627,-1.8066;-1.2281,.9308,-.8907;-1.8335,-2.6338,1.4223;-1.3227,4.481,.3052;-3.6615,1.0853,-1.2994;-4.2876,-2.4842,.9999; 0.3790564 0.1540834 0.1222377 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= 628 RedAO= T EigKep= 1.23D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 8.50D-07 NBFU= 626 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1417.84458611776 -1417.84458611780 -0.000000000031 -1417.84458612 2 1.412668254479e+03 -7.448962502859e+03 2.555080529789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548887201 LenY= 7548462749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.51386 0.52331 0.52708 0.53436 0.53908 0.53997 0.54592 0.54889 0.55780 0.56214 0.56687 0.57162 0.57449 0.58372 0.58842 0.59348 0.59497 0.60406 0.61206 0.61455 0.61702 0.62022 0.62910 0.63535 0.64064 0.64667 0.65290 0.65540 0.66076 0.66537 0.67047 0.67451 0.67719 0.68081 0.68456 0.69171 0.69525 0.69749 0.69846 0.70484 0.71396 0.71918 0.72330 0.72749 0.73498 0.73670 0.74271 0.74546 0.74719 0.75410 0.75652 0.76078 0.76760 0.77925 0.78655 0.79191 0.79627 0.80933 0.81823 0.81866 0.82440 0.83085 0.83532 0.83833 0.84332 0.84518 0.85296 0.85570 0.85942 0.86374 0.86729 0.87877 0.88366 0.89366 0.89720 0.89920 0.90923 0.91567 0.92557 0.93199 0.93378 0.94299 0.95043 0.95989 0.96483 0.98212 0.99846 1.00913 1.01574 1.02004 1.03005 1.03779 1.04242 1.05395 1.05582 1.06257 1.07318 1.07582 1.09198 1.09862 1.10777 1.12147 1.13244 1.14437 1.15210 1.16132 1.17922 1.18818 1.19634 1.20195 1.22202 1.22916 1.24859 1.25953 1.27952 1.28083 1.28670 1.29485 1.29788 1.30171 1.31845 1.33362 1.34322 1.35412 1.35772 1.37154 1.39649 1.40768 1.44985 1.45333 1.45904 1.46591 1.47314 1.47774 1.48746 1.50431 1.50715 1.51220 1.51782 1.52630 1.53550 1.53838 1.54138 1.55026 1.55611 1.56150 1.56462 1.57352 1.57721 1.58850 1.59320 1.59714 1.60545 1.60778 1.60796 1.64350 1.65150 1.65469 1.65813 1.67079 1.67977 1.68408 1.68487 1.69148 1.70060 1.70444 1.70812 1.72261 1.73298 1.73907 1.74462 1.75947 1.76974 1.77275 1.77465 1.78355 1.79915 1.80828 1.81730 1.82305 1.83290 1.84596 1.85216 1.86112 1.87084 1.87958 1.89084 1.89415 1.90474 1.91087 1.92416 1.93019 1.93737 1.94051 1.94565 1.95144 1.96011 1.96404 1.97541 1.97701 1.98101 1.98808 1.99374 2.01740 2.02437 2.03613 2.04994 2.05132 2.06093 2.07055 2.07551 2.07805 2.10353 2.10753 2.11518 2.15328 2.16019 2.18492 2.21183 2.22217 2.23059 2.23407 2.25331 2.26132 2.27122 2.28114 2.30440 2.32109 2.33446 2.33882 2.35507 2.36309 2.38613 2.40131 2.40422 2.41540 2.42952 2.43379 2.44261 2.45953 2.46244 2.46809 2.48677 2.49631 2.51086 2.51950 2.53013 2.53369 2.53813 2.55619 2.56799 2.57405 2.59083 2.61233 2.61534 2.62814 2.63237 2.64744 2.65223 2.65645 2.66400 2.68268 2.69138 2.71209 2.71635 2.72757 2.73750 2.74341 2.74438 2.74911 2.75226 2.76209 2.76422 2.77822 2.78116 2.78757 2.79231 2.79458 2.80770 2.81708 2.82672 2.83343 2.83863 2.85432 2.86660 2.87751 2.88683 2.89310 2.90163 2.91590 2.91905 2.92310 2.92751 2.93477 2.95145 2.95510 2.97285 2.99188 3.02269 3.03092 3.04946 3.06527 3.08611 3.08787 3.10776 3.11191 3.12316 3.16463 3.16814 3.19351 3.22618 3.23450 3.25962 3.28406 3.29155 3.33899 3.36065 3.37565 3.38292 3.39657 3.41882 3.42869 3.47103 3.49364 3.52372 3.53522 3.55947 3.57234 3.57955 3.62264 3.63624 3.66128 3.72267 3.77647 3.78504 3.78998 3.80786 3.82696 3.83581 3.86359 3.89220 3.94575 3.97501 3.97817 3.98308 4.01665 4.02813 4.09579 4.13584 4.14277 4.15109 4.15325 4.23720 4.27194 4.29163 4.32550 4.36564 4.82331 4.83523 4.88747 4.89829 5.14728 5.18603 5.25470 5.30029 5.35063 5.79750 5.86688 9.76944 23.54937 23.66149 23.77922 23.88637 23.89477 23.91123 23.94466 23.96081 23.98001 23.98975 23.99665 24.01976 24.03446 24.07825 24.08343 24.09521 24.15529 24.18775 25.82186 26.11592 26.57219 35.52390 35.59485 50.03049 50.05884 215.76040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.429896 -0.201084 -0.162718 0.217889 0.275107 -0.270396 -0.431618 -0.379192 -0.309006 -0.597868 0.795884 -1.127405 0.840867 -0.234043 -0.393004 -0.158056 -0.047440 -0.782924 -0.108210 -0.190796 -0.158349 -0.560448 0.608592 0.156600 0.164976 0.138259 0.182761 0.132114 0.144249 0.173316 0.135061 0.172372 0.263446 0.151394 0.127734 0.131662 0.128969 0.158337 0.154006 0.128653 0.147384 0.153031 -0.00000 -2.4138 -0.5866 -2.9162 3.8308 -160.5952 -137.6479 -142.0737 -10.7114 -7.0445 -1.7062 -13.8229 9.1243 4.6986 -10.7114 -7.0445 -1.7062 -8.4969 -13.3637 -6.3369 -29.5541 -48.1512 -1.4986 0.3108 14.8711 -4.8595 8.0888 -8258.9459 -3137.8055 -829.3923 -171.8265 -52.5605 -86.1636 -64.8649 1.8691 3.5844 -1797.3362 -1449.4960 -646.8352 -54.9911 -46.6422 11.1099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLAMENCA ALCAMI 2024-08-04T00:00:00.000 0 Wavefunction Halofenozide CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1417.8445861 RMSD=5.246e-10 Dipole=0.9899367,0.093053,-1.1326316 Quadrupole=-11.373014,7.7167821,3.6562319,-6.5968265,5.4294847,0.4997704 PG=C01[X(C18H19Cl1N2O2)] 0 5.7930969784 0.24092355 -0.3257934429 0 -3.9303728745 -0.92526348 0.2574238275 0 -0.5559371962 1.5281148214 1.5282917299 0 -2.3061756396 0.5470918785 -0.3992871091 0 -0.9379734584 0.6944781129 -0.5551894995 0 -3.2181060622 1.7440246269 -0.5713031771 0 -2.3803781691 2.9407504138 -1.0377228135 0 -4.2708633072 1.4122609372 -1.6424812265 0 -3.8731576012 2.0760711472 0.7794961859 0 -2.7563703816 -0.6829642127 0.0476364548 0 -1.6890749886 -1.7369639264 0.2257615442 0 -0.1211031113 1.0660811417 0.4889788072 0 1.3380975577 0.8540096112 0.2358411641 0 -1.029495708 -1.8735276713 1.448489146 0 -1.3924422627 -2.6050193962 -0.827034643 0 -0.0663765809 -2.8674434501 1.6102472339 0 -0.4272106057 -3.5978089429 -0.661711788 0 1.8131214395 -0.2823131841 -0.4278982685 0 2.2465406323 1.7837974094 0.7495060489 0 0.2397535571 -3.7279515675 0.5563420837 0 3.1808034324 -0.4776955174 -0.5977417802 0 3.6132093431 1.607070701 0.5714397001 0 4.066806707 0.4758100915 -0.1050735037 0 -3.0534910591 3.7872911754 -1.1891197212 0 -1.6392333161 3.2280073558 -0.2908233233 0 -1.8738686753 2.7417456924 -1.9850098531 0 -4.8850210303 0.564928123 -1.3427748268 0 -3.7879104743 1.1808076353 -2.5964724843 0 -4.9217424489 2.277740011 -1.7923233825 0 -3.1017032267 2.2612609948 1.5288298307 0 -4.4884569841 2.973787606 0.672682976 0 -4.5097253581 1.2596343607 1.1174505401 0 -0.5392223658 0.3757612684 -1.4252610904 0 -1.2548510798 -1.1909752266 2.2594735406 0 -1.9191703819 -2.5081284101 -1.7705548599 0 0.4490811927 -2.9651431383 2.5588159345 0 -0.2010223912 -4.2712084717 -1.4809246273 0 1.1254438759 -1.0477976781 -0.7696132835 0 1.8702633168 2.6416007028 1.2935293183 0 0.9910107209 -4.498801587 0.6848042791 0 3.5559975789 -1.363249994 -1.0939582654 0 4.3220944403 2.328962676 0.9557475826 Gaussian 16 4-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19ClN2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7931,.2409,-.3258;-3.9304,-.9253,.2574;-.5559,1.5281,1.5283;-2.3062,.5471,-.3993;-.938,.6945,-.5552;-3.2181,1.744,-.5713;-2.3804,2.9407,-1.0377;-4.2709,1.4123,-1.6425;-3.8732,2.0761,.7795;-2.7564,-.683,.0476;-1.6891,-1.737,.2258;-.1211,1.0661,.489;1.3381,.854,.2358;-1.0295,-1.8735,1.4485;-1.3924,-2.605,-.827;-.0664,-2.8674,1.6102;-.4272,-3.5978,-.6617;1.8131,-.2823,-.4279;2.2465,1.7838,.7495;.2398,-3.728,.5563;3.1808,-.4777,-.5977;3.6132,1.6071,.5714;4.0668,.4758,-.1051;-3.0535,3.7873,-1.1891;-1.6392,3.228,-.2908;-1.8739,2.7417,-1.985;-4.885,.5649,-1.3428;-3.7879,1.1808,-2.5965;-4.9217,2.2777,-1.7923;-3.1017,2.2613,1.5288;-4.4885,2.9738,.6727;-4.5097,1.2596,1.1175;-.5392,.3758,-1.4253;-1.2549,-1.191,2.2595;-1.9192,-2.5081,-1.7706;.4491,-2.9651,2.5588;-.201,-4.2712,-1.4809;1.1254,-1.0478,-.7696;1.8703,2.6416,1.2935;.991,-4.4988,.6848;3.556,-1.3633,-1.094;4.3221,2.329,.9557; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Halofenozide CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 651 A 628 A 628 997 651 87 87 2063.4221648664 42 42 42 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 -0.0530323930 0.000000 9.810505 0.000000 6.738303 4.361306 0.000000 8.105391 2.288475 2.782319 0.000000 6.750233 3.498336 2.276356 1.384921 0.000000 9.139003 2.884304 3.397361 1.514548 2.510142 0.000000 8.637222 4.361875 3.450877 2.478449 2.712768 1.533456 0.000000 10.217093 3.031434 4.885478 2.480735 3.578487 1.538112 2.505184 0.000000 9.900803 3.046940 3.444547 2.486512 3.507918 1.537533 2.505663 2.542595 0.000000 8.607346 1.216964 3.452987 1.383999 2.359516 2.546873 3.801405 3.088714 3.065144 0.000000 7.758811 2.383962 3.693416 2.447123 2.661944 3.884653 4.894416 4.480355 4.429004 1.510551 0.000000 6.026815 4.304603 1.217673 2.415141 1.376827 3.342938 3.309007 4.677977 3.896459 3.193521 3.222558 0.000000 4.531923 5.560851 2.390024 3.711915 2.414887 4.711964 4.450114 5.941396 5.380165 4.377485 3.984598 1.496101 0.000000 7.359807 3.276115 3.435374 3.302058 3.258490 4.685751 5.584210 5.554905 4.912565 2.522286 1.395979 3.222908 3.809918 0.000000 7.744844 3.230901 4.830124 3.309635 3.341725 4.723625 5.637018 5.008872 5.536018 2.513891 1.396385 4.101850 4.533259 2.417606 0.000000 6.909676 4.531298 4.423496 4.551261 4.258648 5.996516 6.789806 6.824501 6.294447 3.801285 2.414112 4.090581 4.208414 1.393425 2.787052 0.000000 7.317167 4.501050 5.575642 4.558462 4.323882 6.027641 6.834399 6.390334 6.792978 3.797957 2.417158 4.813487 4.872433 2.790850 1.394502 2.413593 0.000000 4.015521 5.819861 3.566058 4.202064 2.922131 5.425851 5.324046 6.431303 6.273241 4.611606 3.848202 2.529833 1.399081 3.759424 3.978682 3.790706 4.008275 0.000000 4.014323 6.762796 2.919891 4.855553 3.609706 5.622142 5.093241 6.952424 6.126747 5.621979 5.306519 2.487715 1.397722 4.959538 5.915183 5.265406 6.172695 2.417219 0.000000 6.882569 5.033326 5.404077 5.066654 4.709610 6.570457 7.340144 7.183472 7.117058 4.302033 2.791719 4.808067 4.722653 2.417811 2.416355 1.394599 1.394788 3.913648 5.868891 0.000000 2.722948 7.176382 4.744104 5.585384 4.282537 6.773683 6.542637 7.758270 7.627377 5.975674 5.097022 3.803524 2.421542 4.884877 5.049025 4.596769 4.770426 1.391968 2.793255 4.532753 0.000000 2.724573 7.963476 4.278269 6.091386 4.776545 6.927589 6.347535 8.191337 7.503928 6.788975 6.278239 3.774196 2.419889 5.868432 6.689842 5.885554 6.703464 2.794417 1.389505 6.312123 2.429035 0.000000 1.756123 8.127072 5.014478 6.380168 5.029736 7.409163 6.965053 8.529789 8.147781 6.922559 6.175435 4.270820 2.775808 5.822821 6.310003 5.585953 6.091011 2.399597 2.398855 5.723235 1.391724 1.393977 0.000000 9.569962 5.006953 4.327352 3.417778 3.800365 2.140966 1.092077 2.707083 2.734150 4.647691 5.863524 4.338191 5.469982 6.564938 6.614516 7.813117 7.855903 6.389449 5.988538 8.388741 7.576692 7.231724 7.927150 0.000000 8.010208 4.774888 2.715206 2.764758 2.642049 2.184883 1.090720 3.471223 2.731842 4.081452 4.992022 2.754403 3.844183 5.424265 5.862818 6.575901 6.942501 4.925433 4.274022 7.254905 6.087626 5.564089 6.337822 1.766312 0.000000 8.233436 4.764942 3.943746 2.741881 2.666757 2.191116 1.092478 2.762325 3.476028 4.079105 4.998049 3.464197 4.337333 5.814003 5.491864 6.903326 6.635804 5.016316 5.037163 7.265181 6.151343 6.158811 6.630253 1.765819 1.778137 0.000000 10.731330 2.385930 5.283154 2.746076 4.026942 2.182669 3.465664 1.088571 2.794898 2.832249 4.239467 5.128488 6.426726 5.348112 4.744751 6.612174 6.137125 6.813217 7.531431 6.949732 8.166986 8.773266 9.037426 3.709681 4.328248 3.770682 0.000000 9.891161 3.549726 5.251662 2.724841 3.539137 2.177889 2.740118 1.094035 3.493698 3.395443 4.569848 4.793605 5.865557 5.770575 4.816811 6.923485 6.154086 6.181828 6.926310 7.089304 7.436971 8.061882 8.270470 3.051847 3.758172 2.544400 1.776152 0.000000 11.004868 3.929823 5.536125 3.431746 4.461797 2.162896 2.732679 1.093229 2.784682 4.103664 5.535400 5.451476 6.732463 6.548700 6.101564 7.850158 7.483393 7.333070 7.621624 8.259879 8.641221 8.881586 9.321361 2.476482 3.732610 3.089007 1.771205 1.770732 0.000000 9.308000 3.529462 2.649232 2.699792 3.388166 2.166020 2.751219 3.484961 1.091301 3.313857 4.436137 3.375459 4.833633 4.625687 5.670305 5.960155 6.802947 5.869758 5.425775 6.926885 7.175938 6.814295 7.566043 3.117426 2.526768 3.753067 3.782047 4.319303 3.787199 0.000000 10.685310 3.960618 4.276301 3.435160 4.394184 2.161853 2.714880 2.801017 1.093571 4.094220 5.497950 4.769368 6.215547 6.005227 6.554201 7.386055 7.839656 7.177978 6.839749 8.202610 8.505543 8.216761 8.946359 2.487413 3.018451 3.735404 3.165744 3.793800 2.597783 1.778698 0.000000 10.453175 2.418486 3.984133 2.768364 3.984286 2.180551 3.464829 2.774450 1.089037 2.827091 4.210793 4.437617 5.927799 4.694496 5.332356 6.084322 6.589924 6.689103 6.786550 6.910022 8.068732 8.148675 8.698612 3.718862 3.754657 4.332396 2.583829 3.784238 3.110158 1.776236 1.771043 0.000000 6.428474 4.002998 3.170437 2.050390 1.008765 3.126948 3.181071 3.879002 4.343631 2.864624 2.917472 2.077421 2.551923 3.682134 3.157675 4.467244 4.047816 2.638431 3.804294 4.623204 3.905351 4.769237 4.792537 4.244508 3.260718 2.773532 4.350696 3.545957 4.791528 4.341436 5.171805 4.797031 0.000000 7.642481 3.352197 2.901130 3.345918 3.402598 4.525692 5.404579 5.576596 4.440659 2.721187 2.150032 3.084532 3.873039 1.083678 3.397791 2.155113 3.874424 4.178527 4.836219 3.401580 5.324235 5.863150 6.057169 6.317518 5.116558 5.819374 5.407173 5.968413 6.472645 3.982793 5.506302 4.231301 4.067439 0.000000 8.314066 3.265439 5.388140 3.371130 3.563222 4.605024 5.517249 4.573436 5.597831 2.708865 2.152421 4.594944 5.093073 3.399483 1.084924 3.871921 2.154734 4.548294 6.490338 3.400496 5.613188 7.281966 6.892724 6.423166 5.930533 5.254448 4.292196 4.216939 5.649819 5.918733 6.528556 5.408104 3.215634 4.291543 0.000000 6.867193 5.351367 4.718200 5.355148 5.001378 6.739597 7.471312 7.687031 6.874705 4.667899 3.394596 4.567286 4.557685 2.147240 3.871031 1.083985 3.397051 4.240123 5.390445 2.153043 4.859378 5.904787 5.659011 8.480000 7.129980 7.655784 7.492427 7.856081 8.675597 6.401894 7.950326 6.672034 5.292566 2.478036 4.955898 0.000000 7.590990 5.303325 6.543202 5.368205 5.104716 6.790673 7.547077 6.992248 7.673463 4.662810 3.398452 5.689777 5.619968 3.875140 2.150172 3.397651 1.084314 4.590961 6.901339 2.154035 5.158246 7.301694 6.530047 8.553429 7.728068 7.227312 6.734029 6.620777 8.079040 7.755368 8.689654 7.477078 4.659593 4.958727 2.478784 4.295107 0.000000 4.862588 5.160533 3.839627 3.802213 2.709095 5.167207 5.317066 5.994491 6.094613 3.983652 3.063860 2.757973 2.161720 3.200871 2.961079 3.224172 2.987463 1.084268 3.403309 3.118626 2.139874 3.877593 3.378551 6.404496 5.114214 4.983343 6.249407 5.696064 6.976647 5.839647 7.054732 6.374981 2.286374 3.855084 3.521949 3.900272 3.557507 0.000000 4.875867 6.887918 2.679816 4.969430 3.885260 5.493154 4.857178 6.916999 5.794043 5.831871 5.742895 2.663664 2.144152 5.368333 6.532156 5.848115 6.930482 3.393501 1.083223 6.616132 3.876136 2.151633 3.386966 5.632008 3.894947 4.977687 7.542979 7.020040 7.469018 4.992041 6.397587 6.530321 4.281527 5.038653 7.090002 5.920835 7.731413 4.292199 0.000000 6.822487 6.096954 6.279191 6.124356 5.677034 7.633305 8.347472 8.248893 8.179123 5.386043 3.875736 5.678298 5.382808 3.399665 3.398958 2.153101 2.153194 4.437651 6.407152 1.084020 4.754935 6.646086 5.901795 9.408981 8.220317 8.231705 8.017492 8.115592 9.328361 7.947398 9.266299 7.975266 5.527690 4.297115 4.296594 2.481474 2.482564 3.747377 7.220040 0.000000 2.857982 7.619961 5.669585 6.204599 4.971951 7.471064 7.332676 8.322505 8.398280 6.450738 5.421449 4.682778 3.406419 5.267938 5.108845 4.764128 4.587596 2.156311 3.875170 4.394631 1.082224 3.405823 2.149642 8.379885 6.979620 6.865013 8.662019 7.915982 9.252924 8.021289 9.308285 8.765029 4.461474 5.866809 5.634358 5.055863 4.766672 2.472307 4.957885 4.424346 0.000000 2.857639 8.898363 4.976380 6.996081 5.711636 7.715482 7.019355 9.023860 8.201047 7.746033 7.293751 4.642709 3.405582 6.822260 7.757475 6.832985 7.765223 3.876620 2.155844 7.315138 3.404880 1.082284 2.150509 7.818340 6.156269 6.870837 9.652254 8.927973 9.643808 7.446192 8.838650 8.897789 5.754702 6.722498 8.353656 6.752601 8.364103 4.959633 2.494657 7.601835 4.291926 0.000000 C18H19ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8305,-.581,-.4708;3.7945,1.1666,.2708;.5212,-1.3722,1.6349;2.2721,-.4384,-.3154;.919,-.673,-.4946;3.2519,-1.5918,-.3744;2.494,-2.8644,-.7714;4.3163,-1.2809,-1.4402;3.8838,-1.7871,1.0136;2.642,.8443,.0499;1.5147,1.8472,.1217;.0929,-1.0124,.5533;-1.3675,-.9013,.248;.8129,2.0356,1.3137;1.2029,2.618,-1.0001;-.2067,2.9833,1.3763;.1811,3.5647,-.9339;-1.8833,.1551,-.5105;-2.2393,-1.8404,.8064;-.5275,3.746,.2537;-3.2539,.2608,-.7291;-3.6076,-1.7539,.5809;-4.1014,-.7022,-.1894;3.2159,-3.6807,-.8421;1.7477,-3.1373,-.0242;2.0056,-2.7638,-1.7434;4.8748,-.3809,-1.189;3.85,-1.1471,-2.4208;5.017,-2.1172,-1.5085;3.1016,-1.9599,1.7548;4.5494,-2.6544,.9898;4.4652,-.9138,1.3058;.5295,-.4415,-1.3958;1.0507,1.4279,2.1788;1.7616,2.482,-1.9201;-.7544,3.1211,2.3015;-.0568,4.1627,-1.8066;-1.2281,.9308,-.8907;-1.8335,-2.6338,1.4223;-1.3227,4.481,.3052;-3.6615,1.0853,-1.2994;-4.2876,-2.4842,.9999; 0.3790564 0.1540834 0.1222377 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= 628 RedAO= T EigKep= 1.23D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 8.50D-07 NBFU= 626 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1417.84458611776 -1417.84458612 1 1.412668254486e+03 -7.448962502812e+03 2.555080529734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548887201 LenY= 7548462749 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 4.5328 273.53 0.0147 0.000 87 88 0.70146 -1417.67800925 2 Singlet-A 4.6305 267.76 0.0248 0.000 81 88 -0.27572 82 88 -0.24740 84 88 0.19634 85 88 0.11056 86 88 0.52770 3 Singlet-A 4.9056 252.74 0.0086 0.000 82 88 0.32558 84 88 -0.16649 85 88 0.45326 85 89 0.16606 86 88 0.14073 86 89 -0.26730 87 89 -0.15747 4 Singlet-A 5.0133 247.31 0.0395 0.000 81 88 0.31270 83 88 -0.10655 84 88 0.25532 85 88 0.42535 85 89 -0.13061 86 89 0.22426 87 89 0.21458 5 Singlet-A 5.0497 245.53 0.0015 0.000 81 88 -0.18414 82 88 0.19843 84 88 0.32071 85 89 0.12178 86 88 -0.10432 86 89 -0.26804 87 89 0.22703 87 90 -0.27189 87 91 -0.20880 87 93 0.11293 6 Singlet-A 5.0779 244.16 0.0117 0.000 84 88 -0.44855 86 88 0.18210 87 89 0.46278 87 93 0.14538 7 Singlet-A 5.2034 238.28 0.0186 0.000 83 88 0.17650 84 88 0.14259 84 90 0.11355 84 91 -0.13761 86 88 -0.13200 86 89 -0.11775 87 89 0.36047 87 90 0.39394 87 91 0.22492 8 Singlet-A 5.2521 236.07 0.0834 0.000 81 88 -0.16747 82 88 -0.23450 83 88 0.38603 84 88 -0.14003 85 88 0.19519 86 88 -0.23829 87 89 -0.10610 87 91 -0.26825 87 93 0.18391 9 Singlet-A 5.3200 233.05 0.0409 0.000 83 88 -0.18181 83 93 -0.17444 84 91 -0.11835 85 88 -0.11366 87 89 -0.10436 87 90 0.25614 87 93 0.48982 87 94 0.10341 10 Singlet-A 5.3415 232.12 0.0736 0.000 81 88 0.34238 82 88 0.20703 83 88 0.44637 85 88 -0.15080 86 88 0.21414 87 91 -0.16735 PT18158S Sun Aug 4 11:19:27 2024 -101.56864 -19.11417 -19.10449 -14.38920 -14.38598 -10.29904 -10.28920 -10.26069 -10.23224 -10.21266 -10.21054 -10.20829 -10.20779 -10.20721 -10.20216 -10.19486 -10.19342 -10.19126 -10.19072 -10.19028 -10.16937 -10.16060 -10.15126 -9.48321 -7.24780 -7.23809 -7.23765 -1.08311 -1.05621 -1.01124 -0.91511 -0.87797 -0.87732 -0.85685 -0.80841 -0.78417 -0.77516 -0.76624 -0.76309 -0.69913 -0.69139 -0.66751 -0.65204 -0.64691 -0.62717 -0.61517 -0.60661 -0.59150 -0.55616 -0.55102 -0.50679 -0.50608 -0.49827 -0.49134 -0.47948 -0.47301 -0.46219 -0.45877 -0.45346 -0.44640 -0.44149 -0.44041 -0.43296 -0.43163 -0.41981 -0.41318 -0.40404 -0.39682 -0.39028 -0.38726 -0.38118 -0.37795 -0.37412 -0.37001 -0.36128 -0.35335 -0.34703 -0.34428 -0.33140 -0.30250 -0.29336 -0.28825 -0.28312 -0.27551 -0.27142 -0.26703 -0.25437 -0.06573 -0.04610 -0.03336 -0.03033 -0.01526 -0.00283 0.00027 0.00154 0.00560 0.01202 0.01283 0.02065 0.02289 0.02655 0.03325 0.04260 0.04445 0.04606 0.04803 0.05019 0.05328 0.06023 0.06172 0.06606 0.06684 0.07020 0.07762 0.08104 0.08336 0.08919 0.09107 0.09489 0.09941 0.10279 0.10815 0.10892 0.11083 0.11307 0.11400 0.11619 0.12143 0.12508 0.12698 0.12850 0.13186 0.13513 0.13708 0.14230 0.14698 0.14837 0.15173 0.15533 0.15708 0.15995 0.16397 0.16449 0.16690 0.17149 0.17650 0.17748 0.18093 0.18479 0.18686 0.18891 0.19273 0.19584 0.19625 0.19815 0.20010 0.20147 0.20590 0.20958 0.21103 0.21274 0.21620 0.21961 0.22188 0.22501 0.22820 0.23159 0.23434 0.23510 0.23791 0.24136 0.24429 0.24460 0.24788 0.24897 0.25589 0.25763 0.25883 0.26360 0.26416 0.26716 0.26950 0.27613 0.27848 0.28112 0.28655 0.29045 0.29258 0.29346 0.29663 0.29832 0.30113 0.30486 0.31186 0.31310 0.31524 0.31682 0.32370 0.32678 0.33332 0.33910 0.34088 0.34496 0.35084 0.35613 0.35955 0.36248 0.36741 0.37415 0.38012 0.38363 0.38608 0.39859 0.40159 0.40327 0.41398 0.43325 0.43847 0.43906 0.44813 0.45528 0.45634 0.46197 0.46681 0.47624 0.48433 0.48954 0.49511 0.50279 0.50421 0.50840 0.51386 0.52331 0.52708 0.53436 0.53908 0.53997 0.54592 0.54889 0.55780 0.56214 0.56687 0.57162 0.57449 0.58372 0.58842 0.59348 0.59497 0.60406 0.61206 0.61455 0.61702 0.62022 0.62910 0.63535 0.64064 0.64667 0.65290 0.65540 0.66076 0.66537 0.67047 0.67451 0.67719 0.68081 0.68456 0.69171 0.69525 0.69749 0.69846 0.70484 0.71396 0.71918 0.72330 0.72749 0.73498 0.73670 0.74271 0.74546 0.74719 0.75410 0.75652 0.76078 0.76760 0.77925 0.78655 0.79191 0.79627 0.80933 0.81823 0.81866 0.82440 0.83085 0.83532 0.83833 0.84332 0.84518 0.85296 0.85570 0.85942 0.86374 0.86729 0.87877 0.88366 0.89366 0.89720 0.89920 0.90923 0.91567 0.92557 0.93199 0.93378 0.94299 0.95043 0.95989 0.96483 0.98212 0.99846 1.00913 1.01574 1.02004 1.03005 1.03779 1.04242 1.05395 1.05582 1.06257 1.07318 1.07582 1.09198 1.09862 1.10777 1.12147 1.13244 1.14437 1.15210 1.16132 1.17922 1.18818 1.19634 1.20195 1.22202 1.22916 1.24859 1.25953 1.27952 1.28083 1.28670 1.29485 1.29788 1.30171 1.31845 1.33362 1.34322 1.35412 1.35772 1.37154 1.39649 1.40768 1.44985 1.45333 1.45904 1.46591 1.47314 1.47774 1.48746 1.50431 1.50715 1.51220 1.51782 1.52630 1.53550 1.53838 1.54138 1.55026 1.55611 1.56150 1.56462 1.57352 1.57721 1.58850 1.59320 1.59714 1.60545 1.60778 1.60796 1.64350 1.65150 1.65469 1.65813 1.67079 1.67977 1.68408 1.68487 1.69148 1.70060 1.70444 1.70812 1.72261 1.73298 1.73907 1.74462 1.75947 1.76974 1.77275 1.77465 1.78355 1.79915 1.80828 1.81730 1.82305 1.83290 1.84596 1.85216 1.86112 1.87084 1.87958 1.89084 1.89415 1.90474 1.91087 1.92416 1.93019 1.93737 1.94051 1.94565 1.95144 1.96011 1.96404 1.97541 1.97701 1.98101 1.98808 1.99374 2.01740 2.02437 2.03613 2.04994 2.05132 2.06093 2.07055 2.07551 2.07805 2.10353 2.10753 2.11518 2.15328 2.16019 2.18492 2.21183 2.22217 2.23059 2.23407 2.25331 2.26132 2.27122 2.28114 2.30440 2.32109 2.33446 2.33882 2.35507 2.36309 2.38613 2.40131 2.40422 2.41540 2.42952 2.43379 2.44261 2.45953 2.46244 2.46809 2.48677 2.49631 2.51086 2.51950 2.53013 2.53369 2.53813 2.55619 2.56799 2.57405 2.59083 2.61233 2.61534 2.62814 2.63237 2.64744 2.65223 2.65645 2.66400 2.68268 2.69138 2.71209 2.71635 2.72757 2.73750 2.74341 2.74438 2.74911 2.75226 2.76209 2.76422 2.77822 2.78116 2.78757 2.79231 2.79458 2.80770 2.81708 2.82672 2.83343 2.83863 2.85432 2.86660 2.87751 2.88683 2.89310 2.90163 2.91590 2.91905 2.92310 2.92751 2.93477 2.95145 2.95510 2.97285 2.99188 3.02269 3.03092 3.04946 3.06527 3.08611 3.08787 3.10776 3.11191 3.12316 3.16463 3.16814 3.19351 3.22618 3.23450 3.25962 3.28406 3.29155 3.33899 3.36065 3.37565 3.38292 3.39657 3.41882 3.42869 3.47103 3.49364 3.52372 3.53522 3.55947 3.57234 3.57955 3.62264 3.63624 3.66128 3.72267 3.77647 3.78504 3.78998 3.80786 3.82696 3.83581 3.86359 3.89220 3.94575 3.97501 3.97817 3.98308 4.01665 4.02813 4.09579 4.13584 4.14277 4.15109 4.15325 4.23720 4.27194 4.29163 4.32550 4.36564 4.82331 4.83523 4.88747 4.89829 5.14728 5.18603 5.25470 5.30029 5.35063 5.79750 5.86688 9.76944 23.54937 23.66149 23.77922 23.88637 23.89477 23.91123 23.94466 23.96081 23.98001 23.98975 23.99665 24.01976 24.03446 24.07825 24.08343 24.09521 24.15529 24.18775 25.82186 26.11592 26.57219 35.52390 35.59485 50.03049 50.05884 215.76040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.429896 -0.201084 -0.162718 0.217889 0.275107 -0.270396 -0.431618 -0.379192 -0.309006 -0.597868 0.795884 -1.127405 0.840867 -0.234043 -0.393004 -0.158056 -0.047440 -0.782924 -0.108210 -0.190796 -0.158349 -0.560448 0.608592 0.156600 0.164976 0.138259 0.182761 0.132114 0.144249 0.173316 0.135061 0.172372 0.263446 0.151394 0.127734 0.131662 0.128969 0.158337 0.154006 0.128653 0.147384 0.153031 -0.00000 -2.4138 -0.5866 -2.9162 3.8308 -160.5952 -137.6479 -142.0737 -10.7114 -7.0445 -1.7062 -13.8229 9.1243 4.6986 -10.7114 -7.0445 -1.7062 -8.4968 -13.3637 -6.3369 -29.5541 -48.1512 -1.4986 0.3108 14.8711 -4.8595 8.0888 -8258.9459 -3137.8055 -829.3923 -171.8265 -52.5605 -86.1636 -64.8649 1.8691 3.5844 -1797.3362 -1449.4960 -646.8352 -54.9911 -46.6422 11.1099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLAMENCA ALCAMI 2024-08-04T00:00:00.000 0 Electronic spectrum HalofenozideCONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1417.8445861 RMSD=3.891e-09 PG=C01 [X(C18H19Cl1N2O2)] 0 5.7930969784 0.24092355 -0.3257934429 0 -3.9303728745 -0.92526348 0.2574238275 0 -0.5559371962 1.5281148214 1.5282917299 0 -2.3061756396 0.5470918785 -0.3992871091 0 -0.9379734584 0.6944781129 -0.5551894995 0 -3.2181060622 1.7440246269 -0.5713031771 0 -2.3803781691 2.9407504138 -1.0377228135 0 -4.2708633072 1.4122609372 -1.6424812265 0 -3.8731576012 2.0760711472 0.7794961859 0 -2.7563703816 -0.6829642127 0.0476364548 0 -1.6890749886 -1.7369639264 0.2257615442 0 -0.1211031113 1.0660811417 0.4889788072 0 1.3380975577 0.8540096112 0.2358411641 0 -1.029495708 -1.8735276713 1.448489146 0 -1.3924422627 -2.6050193962 -0.827034643 0 -0.0663765809 -2.8674434501 1.6102472339 0 -0.4272106057 -3.5978089429 -0.661711788 0 1.8131214395 -0.2823131841 -0.4278982685 0 2.2465406323 1.7837974094 0.7495060489 0 0.2397535571 -3.7279515675 0.5563420837 0 3.1808034324 -0.4776955174 -0.5977417802 0 3.6132093431 1.607070701 0.5714397001 0 4.066806707 0.4758100915 -0.1050735037 0 -3.0534910591 3.7872911754 -1.1891197212 0 -1.6392333161 3.2280073558 -0.2908233233 0 -1.8738686753 2.7417456924 -1.9850098531 0 -4.8850210303 0.564928123 -1.3427748268 0 -3.7879104743 1.1808076353 -2.5964724843 0 -4.9217424489 2.277740011 -1.7923233825 0 -3.1017032267 2.2612609948 1.5288298307 0 -4.4884569841 2.973787606 0.672682976 0 -4.5097253581 1.2596343607 1.1174505401 0 -0.5392223658 0.3757612684 -1.4252610904 0 -1.2548510798 -1.1909752266 2.2594735406 0 -1.9191703819 -2.5081284101 -1.7705548599 0 0.4490811927 -2.9651431383 2.5588159345 0 -0.2010223912 -4.2712084717 -1.4809246273 0 1.1254438759 -1.0477976781 -0.7696132835 0 1.8702633168 2.6416007028 1.2935293183 0 0.9910107209 -4.498801587 0.6848042791 0 3.5559975789 -1.363249994 -1.0939582654 0 4.3220944403 2.328962676 0.9557475826 Gaussian 16 4-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19ClN2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7931,.2409,-.3258;-3.9304,-.9253,.2574;-.5559,1.5281,1.5283;-2.3062,.5471,-.3993;-.938,.6945,-.5552;-3.2181,1.744,-.5713;-2.3804,2.9407,-1.0377;-4.2709,1.4123,-1.6425;-3.8732,2.0761,.7795;-2.7564,-.683,.0476;-1.6891,-1.737,.2258;-.1211,1.0661,.489;1.3381,.854,.2358;-1.0295,-1.8735,1.4485;-1.3924,-2.605,-.827;-.0664,-2.8674,1.6102;-.4272,-3.5978,-.6617;1.8131,-.2823,-.4279;2.2465,1.7838,.7495;.2398,-3.728,.5563;3.1808,-.4777,-.5977;3.6132,1.6071,.5714;4.0668,.4758,-.1051;-3.0535,3.7873,-1.1891;-1.6392,3.228,-.2908;-1.8739,2.7417,-1.985;-4.885,.5649,-1.3428;-3.7879,1.1808,-2.5965;-4.9217,2.2777,-1.7923;-3.1017,2.2613,1.5288;-4.4885,2.9738,.6727;-4.5097,1.2596,1.1175;-.5392,.3758,-1.4253;-1.2549,-1.191,2.2595;-1.9192,-2.5081,-1.7706;.4491,-2.9651,2.5588;-.201,-4.2712,-1.4809;1.1254,-1.0478,-.7696;1.8703,2.6416,1.2935;.991,-4.4988,.6848;3.556,-1.3633,-1.094;4.3221,2.329,.9557; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Halofenozide CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1214 A 1076 A 1076 1560 1214 87 87 2063.4221648664 42 42 42 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 -0.0530323930 0.000000 9.810505 0.000000 6.738303 4.361306 0.000000 8.105391 2.288475 2.782319 0.000000 6.750233 3.498336 2.276356 1.384921 0.000000 9.139003 2.884304 3.397361 1.514548 2.510142 0.000000 8.637222 4.361875 3.450877 2.478449 2.712768 1.533456 0.000000 10.217093 3.031434 4.885478 2.480735 3.578487 1.538112 2.505184 0.000000 9.900803 3.046940 3.444547 2.486512 3.507918 1.537533 2.505663 2.542595 0.000000 8.607346 1.216964 3.452987 1.383999 2.359516 2.546873 3.801405 3.088714 3.065144 0.000000 7.758811 2.383962 3.693416 2.447123 2.661944 3.884653 4.894416 4.480355 4.429004 1.510551 0.000000 6.026815 4.304603 1.217673 2.415141 1.376827 3.342938 3.309007 4.677977 3.896459 3.193521 3.222558 0.000000 4.531923 5.560851 2.390024 3.711915 2.414887 4.711964 4.450114 5.941396 5.380165 4.377485 3.984598 1.496101 0.000000 7.359807 3.276115 3.435374 3.302058 3.258490 4.685751 5.584210 5.554905 4.912565 2.522286 1.395979 3.222908 3.809918 0.000000 7.744844 3.230901 4.830124 3.309635 3.341725 4.723625 5.637018 5.008872 5.536018 2.513891 1.396385 4.101850 4.533259 2.417606 0.000000 6.909676 4.531298 4.423496 4.551261 4.258648 5.996516 6.789806 6.824501 6.294447 3.801285 2.414112 4.090581 4.208414 1.393425 2.787052 0.000000 7.317167 4.501050 5.575642 4.558462 4.323882 6.027641 6.834399 6.390334 6.792978 3.797957 2.417158 4.813487 4.872433 2.790850 1.394502 2.413593 0.000000 4.015521 5.819861 3.566058 4.202064 2.922131 5.425851 5.324046 6.431303 6.273241 4.611606 3.848202 2.529833 1.399081 3.759424 3.978682 3.790706 4.008275 0.000000 4.014323 6.762796 2.919891 4.855553 3.609706 5.622142 5.093241 6.952424 6.126747 5.621979 5.306519 2.487715 1.397722 4.959538 5.915183 5.265406 6.172695 2.417219 0.000000 6.882569 5.033326 5.404077 5.066654 4.709610 6.570457 7.340144 7.183472 7.117058 4.302033 2.791719 4.808067 4.722653 2.417811 2.416355 1.394599 1.394788 3.913648 5.868891 0.000000 2.722948 7.176382 4.744104 5.585384 4.282537 6.773683 6.542637 7.758270 7.627377 5.975674 5.097022 3.803524 2.421542 4.884877 5.049025 4.596769 4.770426 1.391968 2.793255 4.532753 0.000000 2.724573 7.963476 4.278269 6.091386 4.776545 6.927589 6.347535 8.191337 7.503928 6.788975 6.278239 3.774196 2.419889 5.868432 6.689842 5.885554 6.703464 2.794417 1.389505 6.312123 2.429035 0.000000 1.756123 8.127072 5.014478 6.380168 5.029736 7.409163 6.965053 8.529789 8.147781 6.922559 6.175435 4.270820 2.775808 5.822821 6.310003 5.585953 6.091011 2.399597 2.398855 5.723235 1.391724 1.393977 0.000000 9.569962 5.006953 4.327352 3.417778 3.800365 2.140966 1.092077 2.707083 2.734150 4.647691 5.863524 4.338191 5.469982 6.564938 6.614516 7.813117 7.855903 6.389449 5.988538 8.388741 7.576692 7.231724 7.927150 0.000000 8.010208 4.774888 2.715206 2.764758 2.642049 2.184883 1.090720 3.471223 2.731842 4.081452 4.992022 2.754403 3.844183 5.424265 5.862818 6.575901 6.942501 4.925433 4.274022 7.254905 6.087626 5.564089 6.337822 1.766312 0.000000 8.233436 4.764942 3.943746 2.741881 2.666757 2.191116 1.092478 2.762325 3.476028 4.079105 4.998049 3.464197 4.337333 5.814003 5.491864 6.903326 6.635804 5.016316 5.037163 7.265181 6.151343 6.158811 6.630253 1.765819 1.778137 0.000000 10.731330 2.385930 5.283154 2.746076 4.026942 2.182669 3.465664 1.088571 2.794898 2.832249 4.239467 5.128488 6.426726 5.348112 4.744751 6.612174 6.137125 6.813217 7.531431 6.949732 8.166986 8.773266 9.037426 3.709681 4.328248 3.770682 0.000000 9.891161 3.549726 5.251662 2.724841 3.539137 2.177889 2.740118 1.094035 3.493698 3.395443 4.569848 4.793605 5.865557 5.770575 4.816811 6.923485 6.154086 6.181828 6.926310 7.089304 7.436971 8.061882 8.270470 3.051847 3.758172 2.544400 1.776152 0.000000 11.004868 3.929823 5.536125 3.431746 4.461797 2.162896 2.732679 1.093229 2.784682 4.103664 5.535400 5.451476 6.732463 6.548700 6.101564 7.850158 7.483393 7.333070 7.621624 8.259879 8.641221 8.881586 9.321361 2.476482 3.732610 3.089007 1.771205 1.770732 0.000000 9.308000 3.529462 2.649232 2.699792 3.388166 2.166020 2.751219 3.484961 1.091301 3.313857 4.436137 3.375459 4.833633 4.625687 5.670305 5.960155 6.802947 5.869758 5.425775 6.926885 7.175938 6.814295 7.566043 3.117426 2.526768 3.753067 3.782047 4.319303 3.787199 0.000000 10.685310 3.960618 4.276301 3.435160 4.394184 2.161853 2.714880 2.801017 1.093571 4.094220 5.497950 4.769368 6.215547 6.005227 6.554201 7.386055 7.839656 7.177978 6.839749 8.202610 8.505543 8.216761 8.946359 2.487413 3.018451 3.735404 3.165744 3.793800 2.597783 1.778698 0.000000 10.453175 2.418486 3.984133 2.768364 3.984286 2.180551 3.464829 2.774450 1.089037 2.827091 4.210793 4.437617 5.927799 4.694496 5.332356 6.084322 6.589924 6.689103 6.786550 6.910022 8.068732 8.148675 8.698612 3.718862 3.754657 4.332396 2.583829 3.784238 3.110158 1.776236 1.771043 0.000000 6.428474 4.002998 3.170437 2.050390 1.008765 3.126948 3.181071 3.879002 4.343631 2.864624 2.917472 2.077421 2.551923 3.682134 3.157675 4.467244 4.047816 2.638431 3.804294 4.623204 3.905351 4.769237 4.792537 4.244508 3.260718 2.773532 4.350696 3.545957 4.791528 4.341436 5.171805 4.797031 0.000000 7.642481 3.352197 2.901130 3.345918 3.402598 4.525692 5.404579 5.576596 4.440659 2.721187 2.150032 3.084532 3.873039 1.083678 3.397791 2.155113 3.874424 4.178527 4.836219 3.401580 5.324235 5.863150 6.057169 6.317518 5.116558 5.819374 5.407173 5.968413 6.472645 3.982793 5.506302 4.231301 4.067439 0.000000 8.314066 3.265439 5.388140 3.371130 3.563222 4.605024 5.517249 4.573436 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7.471064 7.332676 8.322505 8.398280 6.450738 5.421449 4.682778 3.406419 5.267938 5.108845 4.764128 4.587596 2.156311 3.875170 4.394631 1.082224 3.405823 2.149642 8.379885 6.979620 6.865013 8.662019 7.915982 9.252924 8.021289 9.308285 8.765029 4.461474 5.866809 5.634358 5.055863 4.766672 2.472307 4.957885 4.424346 0.000000 2.857639 8.898363 4.976380 6.996081 5.711636 7.715482 7.019355 9.023860 8.201047 7.746033 7.293751 4.642709 3.405582 6.822260 7.757475 6.832985 7.765223 3.876620 2.155844 7.315138 3.404880 1.082284 2.150509 7.818340 6.156269 6.870837 9.652254 8.927973 9.643808 7.446192 8.838650 8.897789 5.754702 6.722498 8.353656 6.752601 8.364103 4.959633 2.494657 7.601835 4.291926 0.000000 C18H19ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8305,-.581,-.4708;3.7945,1.1666,.2708;.5212,-1.3722,1.6349;2.2721,-.4384,-.3154;.919,-.673,-.4946;3.2519,-1.5918,-.3744;2.494,-2.8644,-.7714;4.3163,-1.2809,-1.4402;3.8838,-1.7871,1.0136;2.642,.8443,.0499;1.5147,1.8472,.1217;.0929,-1.0124,.5533;-1.3675,-.9013,.248;.8129,2.0356,1.3137;1.2029,2.618,-1.0001;-.2067,2.9833,1.3763;.1811,3.5647,-.9339;-1.8833,.1551,-.5105;-2.2393,-1.8404,.8064;-.5275,3.746,.2537;-3.2539,.2608,-.7291;-3.6076,-1.7539,.5809;-4.1014,-.7022,-.1894;3.2159,-3.6807,-.8421;1.7477,-3.1373,-.0242;2.0056,-2.7638,-1.7434;4.8748,-.3809,-1.189;3.85,-1.1471,-2.4208;5.017,-2.1172,-1.5085;3.1016,-1.9599,1.7548;4.5494,-2.6544,.9898;4.4652,-.9138,1.3058;.5295,-.4415,-1.3958;1.0507,1.4279,2.1788;1.7616,2.482,-1.9201;-.7544,3.1211,2.3015;-.0568,4.1627,-1.8066;-1.2281,.9308,-.8907;-1.8335,-2.6338,1.4223;-1.3227,4.481,.3052;-3.6615,1.0853,-1.2994;-4.2876,-2.4842,.9999; 0.3790564 0.1540834 0.1222377 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= 1076 RedAO= T EigKep= 1.15D-06 NBF= 1076 NBsUse= 1072 1.00D-06 EigRej= 9.47D-07 NBFU= 1072 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= 1198 1198 1198 1198 1198 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1417.85008413270 -1417.91411949236 -0.064035359657 -1417.91398806825 0.000131424111 -1417.91440993415 -0.000421865903 -1417.91444974861 -0.000039814463 -1417.91445630736 -0.000006558751 -1417.91445738300 -0.000001075632 -1417.91445745879 -0.000000075790 -1417.91445747286 -0.000000014074 -1417.91445747360 -0.000000000743 -1417.91445747364 -0.000000000035 -1417.91445747346 0.000000000182 -1417.91445747 12 1.412380518509e+03 -7.449068759082e+03 2.555404650627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546778793 LenY= 7545303783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.53277 1.53965 1.55007 1.55683 1.55714 1.55958 1.57352 1.57555 1.58397 1.58941 1.60101 1.60249 1.60721 1.61462 1.62053 1.62417 1.63067 1.63620 1.64613 1.65293 1.65671 1.65772 1.66796 1.67997 1.69318 1.69467 1.70281 1.71281 1.71583 1.72443 1.73228 1.74924 1.75081 1.75984 1.76308 1.77277 1.78476 1.79383 1.80673 1.81525 1.82305 1.82890 1.84001 1.84725 1.84875 1.86109 1.87261 1.87876 1.88716 1.89284 1.89674 1.90548 1.92393 1.92615 1.93670 1.94486 1.94813 1.95448 1.96484 1.98309 1.98784 1.98877 1.99059 2.00943 2.01196 2.01393 2.01838 2.02588 2.03570 2.05280 2.05480 2.05889 2.07309 2.08608 2.09151 2.09640 2.09843 2.10807 2.11213 2.11400 2.12904 2.13463 2.14907 2.15096 2.15901 2.17698 2.18300 2.18719 2.19805 2.20071 2.21287 2.22100 2.22762 2.23099 2.24393 2.25445 2.26426 2.26875 2.31542 2.32733 2.32830 2.33323 2.35049 2.36016 2.36868 2.37414 2.37633 2.39825 2.40532 2.41379 2.41895 2.42453 2.43397 2.44420 2.46881 2.48154 2.48921 2.49285 2.50746 2.52811 2.54042 2.54591 2.54923 2.55423 2.56438 2.58540 2.59875 2.60960 2.61842 2.63645 2.63955 2.65242 2.66331 2.67397 2.69916 2.71277 2.73121 2.74288 2.75463 2.77004 2.77237 2.78052 2.78613 2.79014 2.80145 2.80575 2.81126 2.81478 2.82828 2.83934 2.84986 2.85619 2.85901 2.86262 2.86750 2.87919 2.88325 2.88531 2.89161 2.89310 2.90721 2.90807 2.91591 2.92524 2.92970 2.93241 2.93527 2.94119 2.94698 2.95737 2.96236 2.96777 2.97972 2.98703 2.99140 3.00021 3.00875 3.00985 3.02824 3.03747 3.04888 3.05580 3.06492 3.07144 3.07419 3.10054 3.10399 3.10644 3.11739 3.12478 3.12623 3.13838 3.14021 3.15035 3.15593 3.16227 3.16445 3.17009 3.18156 3.18445 3.19143 3.21064 3.21377 3.21800 3.22915 3.24036 3.24757 3.25181 3.25735 3.26515 3.26704 3.27159 3.27660 3.28394 3.28829 3.29975 3.30142 3.31121 3.31667 3.31815 3.32377 3.33444 3.33859 3.34551 3.35173 3.36001 3.37048 3.37773 3.39198 3.39760 3.40361 3.41127 3.41946 3.42354 3.42922 3.44470 3.45018 3.45554 3.46329 3.47490 3.47982 3.49025 3.49610 3.49958 3.51546 3.52571 3.52938 3.55116 3.55715 3.56542 3.57479 3.58651 3.59781 3.60105 3.60700 3.62186 3.62709 3.64223 3.64468 3.65930 3.66329 3.67846 3.68010 3.69143 3.69885 3.70389 3.70683 3.72194 3.72387 3.74609 3.74861 3.75662 3.76340 3.76574 3.77933 3.78290 3.79810 3.80379 3.81116 3.82093 3.82333 3.83472 3.84715 3.85074 3.86843 3.87377 3.88425 3.90294 3.93055 3.93468 3.94097 3.95541 3.95817 3.96591 3.97653 3.99298 3.99753 4.00652 4.01261 4.03183 4.04269 4.06542 4.08762 4.09953 4.12255 4.14057 4.16091 4.17182 4.18519 4.18934 4.19260 4.20636 4.21273 4.21778 4.22283 4.24764 4.25341 4.25953 4.27210 4.28739 4.29073 4.30004 4.31015 4.32020 4.32312 4.32959 4.33916 4.34476 4.35020 4.35130 4.36289 4.36505 4.36784 4.37652 4.38511 4.39232 4.39536 4.40198 4.40922 4.41661 4.43069 4.44333 4.44594 4.45932 4.46852 4.47262 4.48595 4.49644 4.50495 4.51548 4.52663 4.53215 4.53863 4.54513 4.54852 4.56705 4.57354 4.58048 4.58387 4.58800 4.60456 4.61402 4.62411 4.62669 4.63624 4.64484 4.65303 4.66163 4.67257 4.68686 4.69864 4.71158 4.73762 4.74100 4.75902 4.76855 4.77521 4.79807 4.80016 4.81589 4.82549 4.84385 4.85316 4.86387 4.88006 4.90019 4.91150 4.92696 4.93834 4.95174 4.98710 5.00748 5.01450 5.04439 5.06431 5.12972 5.13921 5.14763 5.16641 5.17634 5.18396 5.18991 5.21175 5.26144 5.29248 5.29618 5.33795 5.37387 5.40831 5.42942 5.46487 5.48431 5.48626 5.49075 5.50285 5.55690 5.58713 5.61489 5.64014 5.64468 5.67549 5.72535 5.74266 5.77832 5.80765 5.81210 5.82016 5.83748 5.84158 5.86204 5.86455 5.88486 5.89327 5.92919 5.93115 5.93541 5.94472 5.94942 5.96403 5.97181 5.99357 6.01162 6.08435 6.15599 6.25544 6.34016 6.34572 6.35546 6.48549 6.57143 6.62825 6.74545 6.85428 6.92607 6.97200 7.06717 7.09583 7.11022 7.11203 7.13446 7.14809 7.17341 7.17949 7.20128 7.20899 7.22529 7.23346 7.26066 7.27114 7.28544 7.28751 7.30136 7.31292 7.32283 7.33338 7.33635 7.35560 7.36014 7.37332 7.37736 7.38277 7.39907 7.41107 7.42232 7.43157 7.43687 7.44515 7.45901 7.47502 7.49080 7.51559 7.55880 7.56682 7.57512 7.58515 7.60855 7.61410 7.62032 7.63564 7.66044 7.66763 7.70241 7.71249 7.72163 7.76979 7.83796 7.84333 7.85958 7.86445 7.87781 7.90038 7.92557 7.93610 7.94877 7.95740 7.96886 7.97435 7.97812 7.98388 8.00862 8.01284 8.02724 8.03879 8.06819 8.14852 8.19983 8.25264 8.29174 8.29277 8.30211 8.32287 8.33095 8.34658 8.36654 8.41600 8.44011 8.46002 8.47475 8.49500 8.66303 8.70036 8.70679 8.75737 9.36287 9.38031 10.02310 10.42542 10.54665 10.58691 10.60629 10.69378 10.99033 11.07405 11.28145 11.35412 11.90169 14.45844 14.47410 14.49119 14.50011 14.70171 14.71431 14.87089 14.87871 15.11844 15.13491 23.96462 24.00749 24.27824 24.41065 24.43460 24.51402 24.92724 24.94821 24.95516 24.97600 25.17899 25.21499 25.34719 25.37428 25.39240 25.39361 25.77352 25.78924 26.03636 27.12254 28.09922 36.08561 36.12637 50.48077 50.51312 216.02821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.261218 -0.728132 -0.714783 -0.204649 0.126527 -0.660803 -0.240282 -0.260164 -0.192716 0.675927 1.039667 0.487380 0.343521 -0.297986 -0.527858 -0.442395 -0.246179 -0.110741 -0.243162 -0.439221 -0.354762 -0.800439 1.014141 0.160027 0.176552 0.142992 0.184678 0.141020 0.155370 0.184406 0.151723 0.178079 0.177768 0.152932 0.141653 0.137025 0.135517 0.224535 0.158975 0.134438 0.148538 0.152098 -0.00000 -2.3815 -0.5613 -2.8745 3.7748 -160.0904 -137.4674 -141.7853 -10.4005 -6.9278 -1.5145 -13.6427 8.9803 4.6624 -10.4005 -6.9278 -1.5145 -9.2501 -12.8101 -6.0981 -28.6634 -47.0778 -1.3272 0.1371 14.3028 -4.8265 7.7551 -8238.1390 -3135.2044 -828.6564 -166.2912 -51.9054 -80.9765 -62.5230 2.6093 3.5633 -1794.9513 -1445.3927 -647.1101 -53.1818 -44.8315 11.3407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLAMENCA ALCAMI 2024-08-04T00:00:00.000 0 Single Point Halofenozide CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1417.9144575 RMSD=6.961e-09 Dipole=0.9762777,0.0850455,-1.1159124 Quadrupole=-11.2092482,7.5655785,3.6436697,-6.3844904,5.3236153,0.3768236 PG=C01 [X(C18H19Cl1N2O2)] 0 5.7930969784 0.24092355 -0.3257934429 0 -3.9303728745 -0.92526348 0.2574238275 0 -0.5559371962 1.5281148214 1.5282917299 0 -2.3061756396 0.5470918785 -0.3992871091 0 -0.9379734584 0.6944781129 -0.5551894995 0 -3.2181060622 1.7440246269 -0.5713031771 0 -2.3803781691 2.9407504138 -1.0377228135 0 -4.2708633072 1.4122609372 -1.6424812265 0 -3.8731576012 2.0760711472 0.7794961859 0 -2.7563703816 -0.6829642127 0.0476364548 0 -1.6890749886 -1.7369639264 0.2257615442 0 -0.1211031113 1.0660811417 0.4889788072 0 1.3380975577 0.8540096112 0.2358411641 0 -1.029495708 -1.8735276713 1.448489146 0 -1.3924422627 -2.6050193962 -0.827034643 0 -0.0663765809 -2.8674434501 1.6102472339 0 -0.4272106057 -3.5978089429 -0.661711788 0 1.8131214395 -0.2823131841 -0.4278982685 0 2.2465406323 1.7837974094 0.7495060489 0 0.2397535571 -3.7279515675 0.5563420837 0 3.1808034324 -0.4776955174 -0.5977417802 0 3.6132093431 1.607070701 0.5714397001 0 4.066806707 0.4758100915 -0.1050735037 0 -3.0534910591 3.7872911754 -1.1891197212 0 -1.6392333161 3.2280073558 -0.2908233233 0 -1.8738686753 2.7417456924 -1.9850098531 0 -4.8850210303 0.564928123 -1.3427748268 0 -3.7879104743 1.1808076353 -2.5964724843 0 -4.9217424489 2.277740011 -1.7923233825 0 -3.1017032267 2.2612609948 1.5288298307 0 -4.4884569841 2.973787606 0.672682976 0 -4.5097253581 1.2596343607 1.1174505401 0 -0.5392223658 0.3757612684 -1.4252610904 0 -1.2548510798 -1.1909752266 2.2594735406 0 -1.9191703819 -2.5081284101 -1.7705548599 0 0.4490811927 -2.9651431383 2.5588159345 0 -0.2010223912 -4.2712084717 -1.4809246273 0 1.1254438759 -1.0477976781 -0.7696132835 0 1.8702633168 2.6416007028 1.2935293183 0 0.9910107209 -4.498801587 0.6848042791 0 3.5559975789 -1.363249994 -1.0939582654 0 4.3220944403 2.328962676 0.9557475826