Gaussian 09 GINC-KIMIK2076 CBGUSER 000214452 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.09669999999977 0 1 AuxInfo=1/0/N:19,17,21,22,18,20,14,12,13,15,16,10,8,7,11,9,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,22.1/rA:33ClClO1NNN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;s1s7;s3s4;s10;s11;s12;s5s13;s2s8s14;s12;s13;s14;s15;s18;s20s21;s5;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1056.inp" -scrdir="/scratch/" chk=000214452.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214452 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 35 35 16 14 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 10 11 12 12 13 13 14 14 15 17 17 17 18 18 19 19 19 20 20 21 21 22 10 16 11 7 9 11 9 15 23 8 9 8 10 16 12 13 14 17 15 18 16 19 20 24 25 26 21 27 28 29 30 22 31 22 32 33 1.7085 1.7111 1.2049 1.4304 1.4489 1.4465 1.4002 1.4053 1.0224 1.4157 1.3429 1.4437 1.3983 1.3985 1.4057 1.4764 1.4211 1.4931 1.4132 1.4134 1.3996 1.4923 1.4163 1.1018 1.1018 1.1012 1.3865 1.0965 1.1017 1.101 1.1017 1.3871 1.0878 1.4087 1.0889 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 9 15 8 4 4 8 6 6 7 4 4 5 1 1 7 3 3 4 10 10 14 11 11 15 12 12 16 5 5 13 2 2 8 12 12 12 24 24 25 13 13 21 14 14 14 28 28 29 15 15 22 18 18 22 20 20 21 4 4 4 5 5 5 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 11 11 15 23 23 9 8 10 10 7 16 16 5 6 6 7 12 12 4 13 13 14 17 17 15 18 18 16 19 19 13 20 20 8 14 14 24 25 26 25 26 26 21 27 27 28 29 30 29 30 30 22 31 31 22 32 32 21 33 33 104.488 132.7432 122.7688 120.26 117.9208 121.8192 104.7589 105.776 134.8593 119.3647 111.0335 128.8339 120.1326 120.0734 113.9435 125.9831 121.5326 118.5481 119.9193 121.0665 125.6629 113.2706 120.6678 118.0663 121.2659 123.6337 117.7161 118.6503 119.6953 122.0958 118.209 119.9935 119.3018 120.7047 119.4183 120.3613 120.2204 111.2657 111.2649 112.8856 106.9323 107.0901 107.0872 120.6746 118.4023 120.9231 111.1372 112.9578 111.1374 107.2119 106.8753 107.2161 119.0778 120.4318 120.4903 120.0061 120.3189 119.675 120.8865 119.7507 119.3628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 9 9 15 15 23 23 9 9 23 23 9 9 8 8 4 4 10 10 4 4 8 8 6 6 7 7 1 1 7 7 3 3 4 4 10 10 17 17 10 10 10 14 14 14 11 11 18 18 11 11 15 15 12 12 19 19 12 12 12 16 16 16 5 5 13 13 13 13 27 27 15 15 31 31 18 18 32 32 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 15 15 15 15 8 8 9 9 8 8 8 8 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 10 8 10 5 6 5 6 3 13 3 13 4 6 4 6 13 20 13 20 7 16 4 5 6 16 6 16 1 12 1 12 2 14 2 14 14 17 14 17 15 18 15 18 16 19 16 19 24 25 26 24 25 26 5 20 5 20 21 27 21 27 2 8 2 8 28 29 30 28 29 30 22 31 22 31 22 32 22 32 21 33 21 33 20 33 20 33 -0.0009 179.9961 179.9952 -0.0078 -179.9994 0.0005 0.004 -179.996 0.0042 -179.997 179.9996 -0.0016 -0.0035 179.9966 179.9915 -0.0085 0.0006 -179.999 -179.9941 0.0063 -0.0007 179.9991 0.0001 -180.0 0.001 -179.9988 -179.9965 0.0037 0.0011 -179.9969 179.9978 -0.0003 -0.0011 179.9968 179.9987 -0.0035 179.9986 -0.0025 -0.0033 179.9956 179.9974 -0.0026 -0.0014 179.9987 0.0035 -179.9977 -179.9954 0.0034 -59.5684 59.5635 179.9953 120.4305 -120.4376 -0.0057 0.0019 -179.9985 -179.9982 0.0014 179.9992 -0.0009 -0.0007 179.9991 179.9978 -0.0001 -0.0011 -179.9989 -120.549 0.0026 120.5596 59.4498 -179.9986 -59.4415 179.9984 -0.0014 -0.0012 179.999 -0.0002 179.9999 180.0 0.0 0.0003 -179.9998 -180.0 0.0 0.0004 -179.9995 -179.9997 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 195 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66923 LenC2= 11101 LenP2D= 35004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.43D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.00866 0.01077 0.01151 0.01297 0.01442 0.01486 0.01510 0.01558 0.01646 0.01655 0.01689 0.01738 0.01756 0.01838 0.01846 0.01927 0.02015 0.02030 0.02063 0.02083 0.02084 0.02101 0.02113 0.02132 0.02181 0.06982 0.07040 0.07379 0.07463 0.15122 0.15918 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16043 0.16122 0.17100 0.22001 0.22573 0.23423 0.24431 0.24952 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25319 0.25907 0.28539 0.31894 0.33013 0.33136 0.33296 0.33487 0.33488 0.33493 0.33524 0.33564 0.33781 0.34080 0.34515 0.34757 0.34855 0.34956 0.35073 0.36473 0.38349 0.38552 0.39716 0.40647 0.42107 0.42284 0.42908 0.43256 0.43500 0.43904 0.44091 0.44937 0.45389 0.46466 0.46760 0.49319 0.54165 0.57823 0.67642 0.96310 RFO step: Lambda=-3.85384671D-06. 1 2 0.00144590 0.00000088 0.00000053 0.00000008 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 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 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 3.43588 3.43427 2.36882 2.72544 2.69806 2.73206 2.60266 2.63735 1.92966 2.65995 2.51268 2.72633 2.66973 2.65210 2.69576 2.81089 2.71743 2.87358 2.69577 2.68274 2.66890 2.87080 2.68153 2.08802 2.08801 2.07425 2.65346 2.06850 2.08859 2.07395 2.08864 2.65499 2.07078 2.68584 2.06739 2.06967 1.82942 2.32626 2.12751 2.13607 2.02439 2.12272 1.81625 1.81653 2.39726 2.06940 1.95667 2.22830 2.09821 2.10446 2.00591 2.17281 2.14657 2.02760 2.10901 2.14557 2.14612 1.99150 2.09943 2.05991 2.12385 2.14192 2.06507 2.07619 2.06288 2.15945 2.06086 2.06491 2.11569 2.10259 2.05379 2.10196 2.12744 1.93472 1.93428 1.96629 1.85557 1.88435 1.88419 2.10759 2.05104 2.12455 1.92716 1.97868 1.92739 1.88485 1.85597 1.88498 2.08491 2.09416 2.10412 2.08829 2.09917 2.09573 2.10681 2.08421 2.09217 -0.00020 -3.14151 3.14010 -0.00121 3.14131 0.00004 0.00082 -3.14045 -0.00023 -3.14135 3.13990 -0.00122 -0.00019 3.14104 3.14129 -0.00066 0.00008 -3.14134 -3.14139 0.00037 -0.00028 3.14098 0.00014 -3.14111 0.00031 -3.14098 -3.14150 0.00039 -0.00220 3.14031 3.13971 -0.00097 0.00018 -3.14095 3.14142 0.00029 -3.13985 0.00218 0.00088 -3.14027 -3.13999 0.00092 0.00113 -3.14115 -0.00019 3.14100 3.14094 -0.00105 -1.02940 1.02677 3.14002 2.11265 -2.11438 -0.00112 -0.00059 3.14083 -3.14149 -0.00007 -3.14099 0.00034 -0.00005 3.14128 -3.14150 -0.00039 0.00047 3.14158 -2.11983 -0.00225 2.11567 1.02137 3.13895 -1.02631 3.14150 -0.00014 0.00008 -3.14156 0.00016 -3.14158 -3.14116 0.00028 0.00003 3.14156 -3.14152 0.00002 -0.00015 3.14151 -3.14159 0.00006 0.00001 0.00006 -0.00010 0.00028 0.00008 0.00040 -0.00014 0.00002 -0.00007 -0.00019 -0.00026 0.00011 0.00043 0.00019 0.00039 0.00023 -0.00022 -0.00016 -0.00010 0.00009 0.00026 -0.00006 0.00009 0.00007 0.00006 0.00016 0.00013 0.00000 0.00004 0.00019 0.00004 0.00014 0.00005 0.00018 0.00003 0.00002 -0.00005 0.00020 -0.00015 0.00009 -0.00003 -0.00007 0.00024 -0.00006 0.00020 -0.00014 -0.00008 -0.00015 0.00023 0.00009 -0.00005 -0.00004 0.00007 0.00008 -0.00015 0.00022 -0.00016 -0.00006 0.00017 0.00042 -0.00059 0.00005 -0.00003 -0.00002 0.00004 -0.00052 0.00048 -0.00003 -0.00006 0.00009 -0.00006 0.00021 -0.00015 0.00007 0.00007 -0.00014 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00008 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00004 0.00003 -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 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00060 0.00016 0.00046 -0.00005 0.00107 -0.00014 -0.00024 0.00003 0.00003 -0.00016 -0.00051 0.00051 0.00032 0.00025 0.00007 -0.00081 -0.00001 -0.00011 0.00014 0.00043 0.00009 0.00009 0.00009 0.00009 0.00025 0.00001 0.00000 0.00007 0.00027 0.00006 -0.00002 0.00008 0.00026 0.00003 0.00001 -0.00017 0.00047 -0.00030 0.00024 -0.00020 -0.00004 0.00004 0.00003 -0.00015 0.00011 0.00006 -0.00078 0.00072 0.00014 0.00003 -0.00017 0.00064 0.00019 -0.00083 0.00027 -0.00009 -0.00019 0.00065 -0.00003 -0.00062 0.00023 -0.00027 0.00004 0.00032 -0.00078 0.00046 -0.00012 0.00010 0.00001 0.00037 0.00061 -0.00098 0.00004 0.00007 -0.00040 0.00018 0.00007 0.00007 -0.00003 0.00005 -0.00001 -0.00005 -0.00016 -0.00006 0.00007 0.00017 0.00006 0.00003 -0.00020 0.00017 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00003 0.00007 0.00018 0.00021 -0.00004 -0.00003 -0.00016 -0.00015 0.00007 0.00002 0.00023 0.00019 0.00004 0.00003 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00006 -0.00006 0.00017 0.00005 0.00021 0.00009 -0.00001 0.00000 -0.00001 0.00000 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0.00002 0.00001 -0.00037 -0.00027 -0.00011 0.00054 0.00013 0.00101 -0.00024 0.00002 -0.00013 -0.00030 -0.00034 0.00003 0.00068 0.00039 0.00073 0.00060 -0.00012 -0.00030 -0.00024 0.00020 0.00049 -0.00006 0.00020 0.00019 0.00018 0.00024 0.00020 0.00000 0.00010 0.00035 0.00011 0.00022 0.00012 0.00040 0.00007 0.00005 -0.00008 0.00042 -0.00034 0.00023 -0.00003 -0.00019 0.00071 0.00010 0.00016 -0.00027 -0.00040 -0.00044 0.00084 0.00024 -0.00034 0.00010 0.00000 0.00048 -0.00049 0.00048 -0.00026 -0.00022 0.00051 0.00060 -0.00111 0.00022 -0.00010 -0.00012 0.00008 -0.00094 0.00086 -0.00013 -0.00014 0.00026 0.00004 0.00063 -0.00067 0.00037 0.00037 -0.00050 0.00012 -0.00016 -0.00018 0.00007 0.00006 -0.00013 0.00023 -0.00013 0.00026 -0.00021 0.00004 -0.00020 -0.00008 0.00002 0.00006 -0.00002 -0.00005 0.00007 -0.00012 0.00007 0.00005 -0.00019 -0.00031 -0.00056 -0.00067 0.00016 0.00018 0.00047 0.00050 -0.00014 -0.00018 -0.00056 -0.00060 -0.00007 -0.00009 -0.00006 -0.00009 -0.00016 -0.00012 -0.00016 -0.00012 -0.00005 0.00003 -0.00008 -0.00006 0.00016 0.00008 0.00025 0.00017 -0.00029 -0.00012 -0.00042 -0.00025 -0.00010 -0.00009 -0.00001 0.00000 0.00032 0.00028 0.00016 0.00012 0.00033 0.00026 0.00037 0.00030 0.00001 -0.00007 0.00006 -0.00003 -0.00068 -0.00007 -0.00039 -0.00073 -0.00011 -0.00043 -0.00001 -0.00005 0.00006 0.00002 0.00004 0.00003 -0.00003 -0.00004 -0.00008 -0.00009 0.00000 -0.00001 -0.00026 -0.00045 -0.00061 -0.00035 -0.00053 -0.00070 -0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 3.43552 3.43400 2.36871 2.72598 2.69820 2.73306 2.60242 2.63736 1.92953 2.65965 2.51234 2.72636 2.67041 2.65249 2.69649 2.81149 2.71730 2.87328 2.69553 2.68295 2.66939 2.87074 2.68173 2.08820 2.08819 2.07449 2.65366 2.06850 2.08869 2.07430 2.08876 2.65521 2.07090 2.68624 2.06747 2.06973 1.82934 2.32668 2.12717 2.13629 2.02436 2.12253 1.81696 1.81663 2.39742 2.06913 1.95627 2.22786 2.09905 2.10470 2.00557 2.17291 2.14657 2.02809 2.10852 2.14605 2.14585 1.99128 2.09994 2.06051 2.12274 2.14214 2.06497 2.07607 2.06297 2.15850 2.06172 2.06478 2.11555 2.10285 2.05383 2.10259 2.12676 1.93509 1.93465 1.96579 1.85569 1.88419 1.88401 2.10766 2.05111 2.12442 1.92739 1.97856 1.92765 1.88464 1.85601 1.88478 2.08483 2.09417 2.10418 2.08827 2.09912 2.09580 2.10669 2.08428 2.09222 -0.00040 3.14137 3.13954 -0.00188 3.14147 0.00023 0.00129 -3.13995 -0.00037 -3.14153 3.13934 -0.00182 -0.00025 3.14095 3.14123 -0.00075 -0.00008 -3.14146 -3.14155 0.00025 -0.00034 3.14101 0.00006 -3.14117 0.00047 -3.14090 -3.14125 0.00056 -0.00249 3.14019 3.13929 -0.00122 0.00008 -3.14104 3.14141 0.00029 -3.13954 0.00246 0.00104 -3.14015 -3.13966 0.00118 0.00150 -3.14085 -0.00018 3.14093 3.14099 -0.00108 -1.03008 1.02670 3.13963 2.11192 -2.11449 -0.00155 -0.00060 3.14078 -3.14143 -0.00005 -3.14095 0.00037 -0.00008 3.14124 -3.14158 -0.00048 0.00047 3.14157 -2.12009 -0.00270 2.11506 1.02102 3.13841 -1.02701 3.14146 -0.00018 0.00008 -3.14156 0.00018 -3.14158 -3.14113 0.00030 0.00002 3.14155 -3.14152 0.00001 -0.00015 3.14150 -3.14158 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000122 0.007172 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.798412e-06 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 10 11 12 12 13 13 14 14 15 17 17 17 18 18 19 19 19 20 20 21 21 22 10 16 11 7 9 11 9 15 23 8 9 8 10 16 12 13 14 17 15 18 16 19 20 24 25 26 21 27 28 29 30 22 31 22 32 33 1.8182 1.8173 1.2535 1.4422 1.4278 1.4457 1.3773 1.3956 1.0211 1.4076 1.3297 1.4427 1.4128 1.4034 1.4265 1.4875 1.438 1.5206 1.4265 1.4196 1.4123 1.5192 1.419 1.1049 1.1049 1.0976 1.4042 1.0946 1.1052 1.0975 1.1053 1.405 1.0958 1.4213 1.094 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 7 9 9 9 15 8 4 4 8 6 6 7 4 4 5 1 1 7 3 3 4 10 10 14 11 11 15 12 12 16 5 5 13 2 2 8 12 12 12 24 24 25 13 13 21 14 14 14 28 28 29 15 15 22 18 18 22 20 20 21 4 4 4 5 5 5 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 11 11 15 23 23 9 8 10 10 7 16 16 5 6 6 7 12 12 4 13 13 14 17 17 15 18 18 16 19 19 13 20 20 8 14 14 24 25 26 25 26 26 21 27 27 28 29 30 29 30 30 22 31 31 22 32 32 21 33 33 104.818 133.2847 121.8974 122.3877 115.9892 121.6231 104.0634 104.0795 137.3528 118.5676 112.1089 127.6723 120.2188 120.5768 114.9302 124.493 122.9894 116.1731 120.8375 122.9319 122.9635 114.1046 120.2884 118.0239 121.6877 122.7229 118.3201 118.957 118.1945 123.7271 118.0784 118.3106 121.22 120.4694 117.6734 120.4335 121.8931 110.8511 110.8261 112.6604 106.3165 107.9653 107.9562 120.756 117.516 121.728 110.418 113.3703 110.4313 107.9939 106.3395 108.0016 119.4565 119.9863 120.5572 119.65 120.2736 120.0763 120.7111 119.4165 119.8724 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 7 7 11 11 7 7 9 9 15 15 23 23 9 9 23 23 9 9 8 8 4 4 10 10 4 4 8 8 6 6 7 7 1 1 7 7 3 3 4 4 10 10 17 17 10 10 10 14 14 14 11 11 18 18 11 11 15 15 12 12 19 19 12 12 12 16 16 16 5 5 13 13 13 13 27 27 15 15 31 31 18 18 32 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 15 15 15 15 8 8 9 9 8 8 8 8 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 10 8 10 5 6 5 6 3 13 3 13 4 6 4 6 13 20 13 20 7 16 4 5 6 16 6 16 1 12 1 12 2 14 2 14 14 17 14 17 15 18 15 18 16 19 16 19 24 25 26 24 25 26 5 20 5 20 21 27 21 27 2 8 2 8 28 29 30 28 29 30 22 31 22 31 22 32 22 32 21 33 21 33 20 33 20 -0.0116 180.0047 179.9146 -0.0691 179.9836 0.0024 0.0469 -179.9343 -0.0131 -179.986 179.9029 -0.07 -0.0108 179.9685 179.9827 -0.038 0.0046 -179.9856 -179.9885 0.0213 -0.0161 179.9649 0.0082 -179.9722 0.0176 -179.965 -179.995 0.0224 -0.126 179.9265 179.892 -0.0555 0.0102 -179.963 179.9899 0.0167 -179.9004 0.125 0.0505 -179.924 -179.9083 0.0525 0.0645 -179.9746 -0.0111 179.9662 179.9625 -0.0602 -58.9801 58.8293 179.9098 121.0457 -121.1449 -0.0644 -0.0338 179.9565 -179.9944 -0.0041 -179.9653 0.0197 -0.0029 179.9821 -179.9947 -0.0222 0.0268 179.9993 -121.4574 -0.1289 121.2192 58.5199 179.8484 -58.8035 179.9948 -0.008 0.0048 -179.998 0.0091 -179.9994 -179.9752 0.0163 0.0015 179.9981 -179.9957 0.0009 -0.0085 179.995 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.09669999999977 AuxInfo=1/0/N:19,17,21,22,18,20,14,12,13,15,16,10,8,7,11,9,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,22.1/rA:33ClClO1NNN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;s1s7;s3s4;s10;s11;s12;s5s13;s2s8s14;s12;s13;s14;s15;s18;s20s21;s5;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.250338 0.000000 2.695413 7.047316 0.000000 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22402 0.97479 1.00874 1.09579 0.90461 1.80288 1.78445 1.80170 0.22624 0.22829 0.22753 0.93726 0.69694 0.90884 0.84336 0.54562 0.94922 0.74381 1.22405 0.97446 1.00928 1.09140 0.91074 1.80151 1.78558 1.80197 0.22671 0.22810 0.22753 0.91592 0.71201 0.91202 0.85982 0.56981 0.95208 1.13245 0.85918 0.97478 0.83846 1.31855 1.08275 1.01240 0.40159 0.19003 0.35028 1.15928 0.83086 0.83012 0.75698 0.96939 0.96403 1.13114 0.17344 0.11169 0.44120 1.15905 0.83122 0.81781 0.74821 0.95655 0.99615 1.18650 0.08096 0.17621 0.45566 1.15977 0.83029 0.88316 0.77455 0.88193 1.11060 0.92449 -0.09556 0.25787 0.30846 1.17425 0.81391 0.75447 0.24993 0.79374 0.94357 0.87623 -0.08450 -0.30353 0.20136 1.17429 0.81385 0.75740 0.36547 0.91275 0.85698 0.84069 -0.21577 0.12321 0.21647 1.17436 0.81422 0.77767 0.23797 0.87610 0.80976 0.85473 -0.02744 0.21943 0.18965 1.17425 0.81380 0.73147 0.74872 0.94187 0.81502 0.87410 0.33498 0.00158 0.26686 1.17444 0.81383 0.79019 0.19413 0.89558 0.86940 0.76368 0.13114 0.09283 0.15488 1.17432 0.81386 0.75139 0.36257 0.89669 0.91175 0.79713 -0.24967 -0.13084 0.20539 1.17422 0.81386 0.74650 0.46837 0.91154 0.90582 0.84124 -0.00677 -0.16313 0.25161 1.17433 0.81384 0.75301 0.35845 0.91125 0.90517 0.78797 -0.06853 -0.26706 0.20268 1.17435 0.81389 0.76463 0.31788 0.88438 0.90032 0.80148 -0.10921 -0.13878 0.18814 1.17425 0.81380 0.73080 0.77559 0.93636 0.82275 0.87447 0.33286 -0.02646 0.26689 1.17414 0.81428 0.72017 0.72248 0.91505 0.90503 0.93254 0.21312 0.19228 0.23351 1.17438 0.81398 0.75610 0.55804 0.92376 0.96214 0.73126 -0.00125 0.16941 0.21136 1.17414 0.81428 0.72054 0.72117 0.87586 0.94552 0.93241 0.15309 0.25045 0.23168 1.17429 0.81409 0.74724 0.52897 0.90633 0.94366 0.80127 0.05661 0.20175 0.25396 1.17435 0.81414 0.75181 0.52969 0.94087 0.92101 0.77253 0.09127 0.02057 0.24276 1.17441 0.81410 0.76052 0.51484 0.94704 0.92658 0.73678 0.11298 -0.02340 0.22832 0.48438 0.17215 0.50770 0.24133 0.50770 0.24134 0.51514 0.27595 0.50894 0.21809 0.50777 0.24196 0.51477 0.27397 0.50777 0.24195 0.51731 0.23939 0.51714 0.24075 0.51629 0.24530 3.1891 -1.2726 -0.0371 3.4338 -106.4648 -144.2037 -143.0461 -13.7352 -0.4120 -0.0590 24.7734 -12.9655 -11.8079 -13.7352 -0.4120 -0.0590 185.7472 -30.4592 1.6124 83.9735 1.4673 0.6946 29.9661 -2.7367 -0.1127 1.8799 -7497.5604 -2649.8702 -165.8072 -168.2078 -11.3214 -184.3775 -41.2938 -10.3174 -42.8216 -1749.2776 -1555.3666 -477.4514 -6.7876 -7.3072 -21.4884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.09669999999977 AuxInfo=1/0/N:19,17,21,22,18,20,14,12,13,15,16,10,8,7,11,9,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,22.1/rA:33ClClO1NNN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;s1s7;s3s4;s10;s11;s12;s5s13;s2s8s14;s12;s13;s14;s15;s18;s20s21;s5;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457764 0.000000 2.908770 7.191846 0.000000 3.506641 5.002876 2.373172 0.000000 5.936205 5.503529 4.146105 2.436375 0.000000 5.206577 3.146922 4.698385 2.325268 2.395617 0.000000 2.845860 4.123052 3.116045 1.442241 3.590630 2.364598 0.000000 4.166568 2.764309 4.431976 2.274606 3.501889 1.407585 1.442712 0.000000 4.849187 4.446484 3.664790 1.427753 1.377267 1.329654 2.274158 2.158438 0.000000 1.818192 4.641460 3.434725 2.659576 4.975715 3.672665 1.412762 2.454921 3.683222 0.000000 3.593584 6.448377 1.253524 1.445742 2.892588 3.673517 2.651307 3.710051 2.511981 3.473926 0.000000 2.762048 4.136084 4.855815 3.888386 6.000470 4.234154 2.469221 2.834224 4.635912 1.426533 4.866140 0.000000 5.068069 7.204772 2.410993 2.461550 2.423047 4.138878 3.879545 4.626484 2.811422 4.893345 1.487458 6.245200 0.000000 4.120873 2.810266 5.792765 4.275759 5.951929 3.796086 2.876125 2.461441 4.587892 2.484362 5.519091 1.438000 6.736503 0.000000 6.069439 6.813211 3.703832 2.851564 1.395624 3.668080 4.252839 4.559946 2.429775 5.507238 2.557665 6.721332 1.426538 6.921635 0.000000 4.640469 1.817339 5.583649 3.615273 4.832100 2.522990 2.467621 1.403430 3.530270 2.824779 5.015435 2.445725 6.016735 1.412321 5.950501 0.000000 2.957162 5.393408 5.643975 5.180555 7.425194 5.751510 3.839162 4.354278 6.081220 2.526996 5.935567 1.520633 7.389879 2.584073 8.031379 3.857257 0.000000 5.751500 8.614303 2.849868 3.764563 3.716164 5.558523 5.116902 5.996260 4.230845 5.951134 2.496289 7.356261 1.419646 7.993012 2.451815 7.370365 8.359187 0.000000 5.363904 3.056321 7.283000 5.782436 7.320469 5.037377 4.394044 3.826344 5.984553 3.902855 7.038250 2.607987 8.243944 1.519163 8.367031 2.514406 3.080419 9.510735 0.000000 7.424638 7.943033 4.880556 4.270567 2.452412 4.847930 5.666458 5.883183 3.725353 6.925602 3.850495 8.135654 2.470123 8.288371 1.419006 7.250179 9.450236 2.833475 9.707930 0.000000 7.152280 9.525794 4.253675 4.916297 4.223982 6.392021 6.329238 7.045804 5.079311 7.270587 3.796753 8.655052 2.454753 9.190990 2.828673 8.445132 9.716816 1.404151 10.698635 2.456338 0.000000 7.881379 9.221434 5.089621 5.111843 3.724083 6.087365 6.552547 6.990384 4.868688 7.684383 4.320071 8.991272 2.833286 9.314231 2.438914 8.385545 10.199502 2.442590 10.780146 1.404963 1.421286 0.000000 6.836353 5.437518 5.165531 3.334321 1.021133 2.583860 4.312485 3.909345 2.042578 5.723913 3.912094 6.610003 3.364050 6.358393 2.117767 5.106259 8.086113 4.561084 7.620300 2.688638 4.851277 4.081933 0.000000 2.817185 6.068444 5.576516 5.402403 7.709104 6.203171 4.169188 4.848212 6.407767 2.826608 6.000158 2.174696 7.465409 3.315385 8.207938 4.495709 1.104932 8.338510 3.843840 9.614458 9.712158 10.280378 8.423692 0.000000 2.816896 6.068505 5.572246 5.399848 7.706452 6.201613 4.167344 4.847017 6.405510 2.825180 5.996643 2.174377 7.461899 3.315669 8.204713 4.495426 1.104928 8.334610 3.845352 9.611015 9.708160 10.276560 8.421314 1.768539 0.000000 4.054801 5.376753 6.708437 6.059625 8.186781 6.308512 4.656391 4.903345 6.817393 3.463321 6.927635 2.191636 8.356656 2.707099 8.903506 4.110474 1.097647 9.381697 2.608987 10.320072 10.722174 11.139646 8.764844 1.781536 1.781430 0.000000 5.338841 9.068763 2.486660 4.079449 4.576763 6.141019 5.276015 6.353697 4.847231 5.870040 2.652699 7.296535 2.156245 8.110050 3.430363 7.668022 8.130500 1.094603 9.624286 3.927677 2.187775 3.448247 5.492554 8.027173 8.023099 9.194224 0.000000 6.039400 2.914030 7.820881 6.197040 7.544209 5.220466 4.874385 4.144572 6.256651 4.531923 7.497105 3.332166 8.631789 2.168160 8.654285 2.807118 3.847096 9.929820 1.105235 9.954412 11.071185 11.075304 7.757131 4.404138 4.747096 3.351986 10.100836 0.000000 5.347291 4.153781 7.612544 6.397404 8.150272 5.952920 4.962435 4.654568 6.786679 4.178171 7.539195 2.759386 8.840886 2.198873 9.106235 3.455281 2.639055 10.034818 1.097487 10.481622 11.286065 11.481127 8.531377 3.370039 3.373595 1.844336 10.037714 1.781976 0.000000 6.038965 2.917932 7.819543 6.197543 7.545517 5.222550 4.874866 4.146214 6.257991 4.531511 7.496755 3.331017 8.631840 2.168349 8.654976 2.809281 3.844100 9.929440 1.105263 9.955124 11.070965 11.075562 7.758961 4.743365 4.402252 3.347409 10.099993 1.769316 1.782086 0.000000 8.242430 7.941660 5.846994 4.909404 2.701149 4.993044 6.219927 6.194905 4.076167 7.556501 4.737805 8.668170 3.461638 8.650618 2.183734 7.494321 10.054723 3.929284 9.999018 1.095809 3.451773 2.177188 2.505084 10.274899 10.271656 10.859353 5.023438 10.175904 10.847963 10.177014 0.000000 7.814440 10.592671 4.911963 5.890523 5.317997 7.467625 7.272972 8.070285 6.148350 8.119967 4.667654 9.527671 3.446400 10.147528 3.922676 9.462890 10.505879 2.171951 11.662673 3.444255 1.094018 2.185276 5.931501 10.447233 10.443055 11.539611 2.531354 12.056920 12.204374 12.056447 4.352017 0.000000 8.972115 10.107474 6.161946 6.180325 4.612030 7.005186 7.617284 7.987079 5.841431 8.770735 5.415206 10.066044 3.928510 10.347062 3.430395 9.371256 11.288910 3.433959 11.797402 2.164478 2.184076 1.095224 4.800198 11.371027 11.367130 12.221863 4.357184 12.066285 12.524832 12.066598 2.500017 2.515057 0.000000 0.4427918 0.1554920 0.1152457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 247 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66923 LenC2= 11068 LenP2D= 34792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.82D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 248 248 248 248 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1774.20395680488 -1773.91641210740 0.287544697482 -1774.51107036615 -0.594658258747 -1774.57465623526 -0.063585869114 -1774.62441025767 -0.049754022406 -1774.63566850638 -0.011258248709 -1774.63634816084 -0.000679654459 -1774.63644726934 -0.000099108502 -1774.63646846324 -0.000021193904 -1774.63634668615 0.000121777090 -1774.63635513841 -0.000008452259 -1774.63635002202 0.000005116391 -1774.63635598915 -0.000005967132 -1774.63635623140 -0.000000242245 -1774.63635623508 -0.000000003684 -1774.63635623539 -0.000000000312 -1774.63635623541 -0.000000000021 -1774.63635623541 0.000000000000 -1774.63635624 18 1.768907104685e+03 -8.145396971350e+03 2.617246371072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221404 IEndB= 221404 NGot= 402653184 MDV= 402515243 LenX= 402515243 LenY= 402448238 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25466915e+00 -5.00686151e-01 -1.46153606e-02 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 17 17 8 7 7 7 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 0.004305970 0.052752025 0.001806977 -0.014761064 -0.047758305 -0.001634757 0.001704555 0.070394612 0.002344119 0.002410943 -0.023744961 -0.000776628 -0.014748089 0.015504054 0.000483972 0.009841461 0.004150904 0.000164122 0.000597752 -0.011154814 -0.000369046 0.019140739 0.006226356 0.000253311 -0.003650685 -0.002482961 -0.000099166 -0.003320693 -0.031037858 -0.001054140 0.002524136 -0.065578317 -0.002207144 -0.004354785 -0.005019504 -0.000174757 0.000375945 0.004179533 0.000153482 -0.000963081 0.005477222 0.000184123 -0.004845620 -0.018288566 -0.000630637 0.018473901 0.029975020 0.001037878 -0.012380048 0.009720358 0.000287096 -0.006289017 0.010084861 0.000336317 -0.015757290 0.001003301 0.000023575 -0.006409762 -0.002812762 -0.000110418 0.010933767 0.005067113 0.000187852 0.013158007 -0.001874801 -0.000051367 -0.001825018 0.002105752 0.000072593 0.000969314 0.002587471 0.001241140 0.000973422 0.002652597 -0.001051555 0.002846855 0.002094105 0.000076520 -0.001532746 -0.001452631 -0.000052376 -0.000991073 -0.002556002 0.001320518 0.000449232 -0.003710481 -0.000134673 -0.001007603 -0.002449514 -0.001500226 -0.000208267 -0.005313334 -0.000178694 0.002716270 0.002447596 0.000085638 0.001622574 -0.001188066 -0.000033652 0.070394612 0.014238868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1774.65646268886 -1774.65647662475 -0.000013935897 -1774.65646715851 0.000009466238 -1774.65648422452 -0.000017066001 -1774.65665497003 -0.000170745516 -1774.65666335242 -0.000008382393 -1774.65666087932 0.000002473100 -1774.65666364244 -0.000002763114 -1774.65666374036 -0.000000097921 -1774.65666374099 -0.000000000630 -1774.65666374119 -0.000000000200 -1774.65666374116 0.000000000026 -1774.65666374122 -0.000000000051 -1774.65666374 13 1.768004969699e+03 -8.091821342300e+03 2.590912221015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221404 IEndB= 221404 NGot= 402653184 MDV= 402515243 LenX= 402515243 LenY= 402448238 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700847 -100.698325 -18.761639 -14.092915 -14.080402 -14.009690 -10.035987 -10.030022 -9.992298 -9.975860 -9.974603 -9.964258 -9.955830 -9.945513 -9.938585 -9.937607 -9.936070 -9.935488 -9.931471 -9.926812 -9.897215 -9.894941 -9.179761 -9.177558 -7.005650 -7.003743 -6.992003 -6.991096 -6.989795 -6.988476 -0.993190 -0.962671 -0.910430 -0.848388 -0.819446 -0.802092 -0.789077 -0.745896 -0.730612 -0.718771 -0.702176 -0.677361 -0.654405 -0.636265 -0.617145 -0.599367 -0.596554 -0.558474 -0.552609 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22.043876 22.046008 15.956014 15.954524 15.954703 15.955810 15.954404 15.954130 15.951909 15.952345 15.955783 15.954660 15.955666 15.955573 15.954290 15.955616 15.955413 15.955373 21.398330 21.397866 20.479078 20.478297 20.497401 20.498128 20.496947 20.497980 2.045228 2.348101 1.902541 2.124061 1.823697 1.651563 2.414882 2.582895 1.666971 1.709321 1.703165 2.015748 1.628727 1.766909 1.847366 1.567900 1.633505 1.673747 1.516217 1.500905 1.747960 1.678413 1.616953 1.458570 1.164615 1.613929 1.544746 1.516931 1.266937 0.975957 1.739232 2.081180 2.146266 1.223347 1.306342 1.014186 1.400320 1.364857 1.486565 1.478838 1.168493 1.682296 1.404576 1.629633 1.523636 1.899855 2.261739 2.347558 1.980865 1.353970 2.125017 1.363079 2.566045 1.758680 1.682466 1.750061 1.648123 1.695469 1.693170 2.690534 1.827512 2.818261 2.040970 1.462295 1.581522 1.265508 2.145442 1.964361 2.048487 1.321103 1.351357 1.221690 1.853971 1.534210 1.824777 1.785830 1.921844 0.730450 1.505999 1.007728 1.484592 1.473630 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3.816262 3.314481 3.958919 4.123193 5.184442 16.517911 16.518010 16.581867 16.576573 16.509113 16.502122 34.892276 34.904217 57.410841 57.410219 57.401925 57.408057 57.403290 57.407137 57.408842 57.415687 57.398967 57.392551 57.398044 57.394077 57.389543 57.397258 57.382819 57.388087 80.072523 80.071085 80.067657 105.844273 561.988880 562.027166 1.768004969699D+03 PT3037S 2017-11-25T07:23:24.000+01:00 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 Cl Cl O N N N 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 0.095906 0.053197 -0.160474 -0.368139 -0.408310 -0.035564 0.580575 0.154652 0.073548 -0.702664 0.119900 0.467420 0.056741 0.428897 0.402924 -0.701324 -0.822602 -0.299170 -0.819132 -0.428166 -0.258973 -0.192173 0.343479 0.250974 0.250964 0.208912 0.272963 0.250276 0.211261 0.250285 0.243301 0.242111 0.238406 0.00000 -14.00969 -10.03599 -10.03002 -9.99230 -9.97586 -9.97460 -9.96426 -9.95583 -9.94551 -9.93858 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70085 -100.69832 -18.76164 -14.09292 -14.08040 -14.00969 -10.03599 -10.03002 -9.99230 -9.97586 -9.97460 -9.96426 -9.95583 -9.94551 -9.93858 -9.93761 -9.93607 -9.93549 -9.93147 -9.92681 -9.89721 -9.89494 -9.17976 -9.17756 -7.00565 -7.00374 -6.99200 -6.99110 -6.98980 -6.98848 -0.99319 -0.96267 -0.91043 -0.84839 -0.81945 -0.80209 -0.78908 -0.74590 -0.73061 -0.71877 -0.70218 -0.67736 -0.65441 -0.63626 -0.61715 -0.59937 -0.59655 -0.55847 -0.55261 -0.52118 -0.50865 -0.50262 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22399 0.97509 1.00920 1.09676 0.91204 1.80304 1.78222 1.80202 0.22654 0.22901 0.22781 0.93536 0.66117 0.90926 0.88461 0.57611 0.96883 0.74383 1.22402 0.97480 1.00965 1.09178 0.91990 1.80181 1.78350 1.80214 0.22705 0.22885 0.22784 0.91522 0.67784 0.91027 0.89916 0.60219 0.97195 1.13254 0.85912 0.97820 0.86012 1.32229 1.04179 1.00852 0.42411 0.20422 0.36209 1.15927 0.83089 0.82990 0.75034 0.96557 0.96821 1.13412 0.17783 0.09564 0.43631 1.15902 0.83122 0.81953 0.73341 0.96696 1.00361 1.18498 0.05601 0.18638 0.44847 1.15976 0.83028 0.88379 0.76934 0.88817 1.10860 0.93075 -0.09650 0.24967 0.30435 1.17426 0.81394 0.75323 0.27560 0.78887 0.93494 0.87897 -0.09146 -0.29282 0.20476 1.17429 0.81386 0.75815 0.37455 0.91428 0.85959 0.83954 -0.22472 0.12828 0.22062 1.17430 0.81420 0.77952 0.21160 0.88816 0.82304 0.85887 -0.02657 0.22337 0.18288 1.17441 0.81384 0.72657 0.80104 0.92165 0.76610 0.86205 0.25978 -0.00770 0.26044 1.17450 0.81387 0.78724 0.23923 0.88008 0.85932 0.75470 0.14433 0.07698 0.16607 1.17438 0.81390 0.75006 0.41049 0.88486 0.90032 0.79020 -0.24472 -0.10882 0.21621 1.17425 0.81389 0.74588 0.48401 0.90534 0.90031 0.83580 -0.01998 -0.15585 0.25387 1.17439 0.81388 0.75218 0.40255 0.90476 0.89269 0.77981 -0.06709 -0.21661 0.21003 1.17435 0.81391 0.76403 0.31960 0.87988 0.90314 0.80133 -0.11382 -0.13108 0.18976 1.17439 0.81380 0.72755 0.82407 0.92648 0.77300 0.86182 0.24790 -0.02686 0.26020 1.17417 0.81429 0.72060 0.72880 0.90929 0.89523 0.93304 0.21448 0.19483 0.23125 1.17440 0.81399 0.75678 0.56733 0.91532 0.96328 0.72589 0.00051 0.16904 0.21079 1.17417 0.81429 0.72118 0.72601 0.86331 0.94227 0.93325 0.15644 0.24810 0.22978 1.17431 0.81412 0.74612 0.54051 0.89999 0.93756 0.80012 0.04879 0.19480 0.25653 1.17438 0.81416 0.75184 0.54111 0.93446 0.91397 0.76774 0.09621 0.01773 0.24629 1.17444 0.81412 0.76061 0.52631 0.94078 0.92016 0.73256 0.10867 -0.01722 0.23191 0.48497 0.16710 0.50593 0.24136 0.50593 0.24134 0.51562 0.27115 0.50866 0.21438 0.50593 0.24207 0.51492 0.26901 0.50592 0.24209 0.51366 0.24723 0.51437 0.24562 0.51465 0.24821 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 Cl Cl O N N N 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 0.033110 -0.011810 -0.193001 -0.348088 -0.389603 -0.028211 0.559706 0.141570 0.070622 -0.578174 0.103691 0.413106 0.062477 0.353419 0.398894 -0.582364 -0.815981 -0.297345 -0.808803 -0.412865 -0.257880 -0.192350 0.347933 0.252708 0.252725 0.213229 0.276959 0.252005 0.216070 0.251990 0.239108 0.240012 0.237140 0.00000 1.19908172e+00 -6.49691530e-01 -2.05777051e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0478 -1.6514 -0.0523 3.4668 -104.9411 -146.1684 -143.6967 -14.7600 -0.4340 -0.1004 26.6609 -14.5663 -12.0946 -14.7600 -0.4340 -0.1004 179.7876 -41.6764 1.0059 82.6147 1.1973 0.4823 29.6112 -5.9599 -0.3565 1.8671 -7512.4561 -2797.4520 -167.2130 -151.9277 -10.3350 -170.6877 -43.9538 -8.9709 -45.6497 -1797.0935 -1584.2104 -502.7595 -7.5634 -7.2878 -12.5056 0 -1774.6566637 6.322E-9 1.207E-4 19.8217557,-10.82971,-8.9920458,-10.9736978,-0.3226705,-0.0746212 C01 [X(C16H11Cl2N3O1)] 1.1990817 -0.6496915 -0.0205777 @ 0.000002986 0.000008467 0.000013665 0.000057638 -0.000081711 -0.000002476 0.000171313 -0.000077582 -0.000012614 -0.000140930 -0.000206036 0.000022931 -0.000191059 0.000007753 0.000003533 0.000057177 0.000404259 0.000011673 0.000214252 -0.000202490 -0.000022765 0.000078507 -0.000029053 -0.000001853 0.000077915 -0.000343966 -0.000014433 0.000058510 0.000348430 0.000012252 -0.000066549 0.000413326 -0.000007295 -0.000284450 -0.000008029 -0.000013905 0.000086225 -0.000258777 -0.000000888 -0.000181441 0.000103148 0.000013047 0.000036110 0.000181238 0.000002117 -0.000013274 -0.000295469 0.000000390 0.000083435 -0.000263641 -0.000011267 -0.000063568 0.000077751 0.000004782 0.000160951 0.000129463 0.000006346 -0.000062138 -0.000119939 -0.000003793 0.000079186 0.000123931 0.000003892 0.000128066 -0.000091339 -0.000004655 0.000015797 0.000070423 0.000000559 -0.000034196 0.000039936 0.000060460 -0.000028088 0.000046196 -0.000050361 -0.000128958 -0.000117482 -0.000010715 0.000012446 0.000003641 -0.000001508 -0.000037912 -0.000011493 0.000028250 -0.000088621 0.000174389 0.000013962 -0.000043830 -0.000002905 -0.000037546 0.000008473 -0.000045766 -0.000001550 0.000016248 0.000030956 0.000000352 0.000019780 -0.000007631 -0.000000589 321.09669999999977 AuxInfo=1/0/N:19,17,21,22,18,20,14,12,13,15,16,10,8,7,11,9,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,22.1/rA:33ClClO1NNN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;s1s7;s3s4;s10;s11;s12;s5s13;s2s8s14;s12;s13;s14;s15;s18;s20s21;s5;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000214452 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H11Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.09669999999977 0 1 AuxInfo=1/0/N:19,17,21,22,18,20,14,12,13,15,16,10,8,7,11,9,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,22.1/rA:33ClClO1NNN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;s1s7;s3s4;s10;s11;s12;s5s13;s2s8s14;s12;s13;s14;s15;s18;s20s21;s5;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1584.inp" -scrdir="/scratch/" chk=000214452-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214452 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 35 35 16 14 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000119 0.008305 0.002639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.244861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.2474909977 258 596 258 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.09669999999977 AuxInfo=1/0/N:19,17,21,22,18,20,14,12,13,15,16,10,8,7,11,9,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,22.1/rA:33ClClO1NNN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;s1s7;s3s4;s10;s11;s12;s5s13;s2s8s14;s12;s13;s14;s15;s18;s20s21;s5;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457764 0.000000 2.908770 7.191845 0.000000 3.506642 5.002875 2.373172 0.000000 5.936205 5.503529 4.146105 2.436376 0.000000 5.206577 3.146922 4.698384 2.325268 2.395617 0.000000 2.845860 4.123052 3.116045 1.442241 3.590630 2.364598 0.000000 4.166569 2.764309 4.431975 2.274606 3.501889 1.407585 1.442712 0.000000 4.849187 4.446484 3.664790 1.427753 1.377267 1.329653 2.274158 2.158438 0.000000 1.818192 4.641460 3.434724 2.659576 4.975716 3.672665 1.412762 2.454922 3.683222 0.000000 3.593583 6.448376 1.253523 1.445742 2.892588 3.673517 2.651307 3.710051 2.511982 3.473926 0.000000 2.762048 4.136084 4.855814 3.888386 6.000470 4.234153 2.469221 2.834224 4.635911 1.426533 4.866139 0.000000 5.068068 7.204772 2.410993 2.461550 2.423048 4.138878 3.879545 4.626484 2.811423 4.893345 1.487458 6.245199 0.000000 4.120874 2.810267 5.792765 4.275759 5.951930 3.796087 2.876126 2.461442 4.587892 2.484362 5.519091 1.438000 6.736503 0.000000 6.069439 6.813211 3.703832 2.851564 1.395623 3.668079 4.252839 4.559946 2.429775 5.507237 2.557666 6.721332 1.426538 6.921635 0.000000 4.640469 1.817339 5.583648 3.615272 4.832100 2.522990 2.467621 1.403430 3.530270 2.824779 5.015434 2.445725 6.016734 1.412322 5.950500 0.000000 2.957162 5.393408 5.643975 5.180555 7.425194 5.751510 3.839162 4.354278 6.081220 2.526996 5.935567 1.520634 7.389879 2.584073 8.031379 3.857257 0.000000 5.751501 8.614303 2.849868 3.764563 3.716164 5.558523 5.116903 5.996260 4.230845 5.951134 2.496289 7.356261 1.419646 7.993013 2.451815 7.370364 8.359187 0.000000 5.363904 3.056321 7.283000 5.782436 7.320469 5.037377 4.394043 3.826344 5.984552 3.902855 7.038249 2.607987 8.243944 1.519162 8.367031 2.514406 3.080419 9.510735 0.000000 7.424639 7.943033 4.880556 4.270567 2.452412 4.847930 5.666458 5.883183 3.725353 6.925602 3.850495 8.135654 2.470124 8.288371 1.419007 7.250178 9.450236 2.833475 9.707930 0.000000 7.152280 9.525794 4.253675 4.916298 4.223982 6.392020 6.329239 7.045804 5.079312 7.270586 3.796753 8.655052 2.454753 9.190990 2.828674 8.445132 9.716816 1.404151 10.698635 2.456339 0.000000 7.881380 9.221434 5.089621 5.111843 3.724082 6.087364 6.552548 6.990384 4.868688 7.684383 4.320072 8.991272 2.833287 9.314231 2.438915 8.385545 10.199502 2.442590 10.780146 1.404963 1.421287 0.000000 6.836353 5.437518 5.165531 3.334321 1.021133 2.583860 4.312485 3.909345 2.042579 5.723913 3.912094 6.610004 3.364050 6.358394 2.117767 5.106259 8.086113 4.561084 7.620300 2.688637 4.851277 4.081933 0.000000 2.817185 6.068445 5.576515 5.402403 7.709104 6.203172 4.169188 4.848213 6.407767 2.826608 6.000158 2.174696 7.465409 3.315385 8.207938 4.495709 1.104932 8.338510 3.843840 9.614458 9.712158 10.280379 8.423692 0.000000 2.816896 6.068505 5.572246 5.399848 7.706452 6.201614 4.167344 4.847018 6.405510 2.825181 5.996643 2.174378 7.461899 3.315670 8.204713 4.495426 1.104928 8.334610 3.845352 9.611015 9.708160 10.276561 8.421314 1.768539 0.000000 4.054801 5.376753 6.708437 6.059625 8.186782 6.308513 4.656392 4.903346 6.817394 3.463322 6.927635 2.191637 8.356656 2.707100 8.903506 4.110474 1.097647 9.381698 2.608987 10.320072 10.722175 11.139646 8.764845 1.781536 1.781430 0.000000 5.338842 9.068763 2.486661 4.079449 4.576763 6.141019 5.276015 6.353698 4.847231 5.870040 2.652699 7.296535 2.156245 8.110050 3.430364 7.668022 8.130500 1.094604 9.624286 3.927678 2.187775 3.448248 5.492554 8.027173 8.023099 9.194224 0.000000 6.039401 2.914031 7.820881 6.197040 7.544210 5.220466 4.874385 4.144572 6.256651 4.531924 7.497105 3.332166 8.631789 2.168160 8.654285 2.807119 3.847096 9.929821 1.105235 9.954412 11.071186 11.075305 7.757132 4.404139 4.747097 3.351986 10.100837 0.000000 5.347291 4.153781 7.612544 6.397403 8.150272 5.952920 4.962435 4.654568 6.786678 4.178171 7.539194 2.759385 8.840885 2.198873 9.106234 3.455281 2.639054 10.034817 1.097487 10.481622 11.286065 11.481127 8.531377 3.370038 3.373595 1.844336 10.037714 1.781976 0.000000 6.038965 2.917931 7.819542 6.197542 7.545518 5.222550 4.874866 4.146213 6.257991 4.531511 7.496754 3.331016 8.631840 2.168349 8.654975 2.809281 3.844100 9.929440 1.105263 9.955123 11.070965 11.075562 7.758961 4.743365 4.402253 3.347409 10.099992 1.769316 1.782086 0.000000 8.242430 7.941660 5.846993 4.909404 2.701149 4.993043 6.219927 6.194905 4.076168 7.556501 4.737805 8.668170 3.461638 8.650619 2.183734 7.494321 10.054723 3.929283 9.999018 1.095808 3.451772 2.177188 2.505085 10.274898 10.271656 10.859354 5.023438 10.175905 10.847963 10.177014 0.000000 7.814439 10.592671 4.911963 5.890523 5.317997 7.467625 7.272972 8.070285 6.148350 8.119966 4.667654 9.527671 3.446400 10.147528 3.922676 9.462889 10.505879 2.171951 11.662673 3.444256 1.094018 2.185276 5.931501 10.447233 10.443055 11.539611 2.531353 12.056920 12.204374 12.056446 4.352017 0.000000 8.972114 10.107474 6.161946 6.180324 4.612029 7.005185 7.617283 7.987079 5.841431 8.770734 5.415206 10.066043 3.928510 10.347062 3.430395 9.371255 11.288909 3.433959 11.797402 2.164478 2.184076 1.095224 4.800198 11.371026 11.367130 12.221864 4.357183 12.066286 12.524832 12.066597 2.500017 2.515057 0.000000 C16H11Cl2N3O 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 0 321.09669999999977 AuxInfo=1/0/N:19,17,21,22,18,20,14,12,13,15,16,10,8,7,11,9,2,1,5,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,22.1/rA:33ClClO1NNN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;s1s7;s3s4;s10;s11;s12;s5s13;s2s8s14;s12;s13;s14;s15;s18;s20s21;s5;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4427917 0.1554920 0.1152457 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66923 LenC2= 11068 LenP2D= 34792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.82D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 248 248 248 248 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1774.24023155196 -1773.88857301307 0.351658538887 -1774.52443806117 -0.635865048096 -1774.57587457652 -0.051436515353 -1774.63887488053 -0.063000304014 -1774.65541948697 -0.016544606441 -1774.65632977762 -0.000910290644 -1774.65648855090 -0.000158773283 -1774.65651787074 -0.000029319834 -1774.65651845497 -0.000000584230 -1774.65664824958 -0.000129794612 -1774.65665686658 -0.000008616998 -1774.65665460985 0.000002256726 -1774.65665707810 -0.000002468255 -1774.65665717033 -0.000000092227 -1774.65665717218 -0.000000001854 -1774.65665717238 -0.000000000193 -1774.65665717242 -0.000000000044 -1774.65665717241 0.000000000008 -1774.65665717 19 1.768005073983e+03 -8.091821751729e+03 2.590912529576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221824 IEndB= 221824 NGot= 402653184 MDV= 402514823 LenX= 402514823 LenY= 402447818 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 9.52D+02 2.08D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.62D+02 2.73D+00. 99 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.59D+00 1.89D-01. 99 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.61D-03 3.86D-03. 91 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 4.59D-07 7.95D-05. 28 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.83D-11 5.05D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.98D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 517 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.269 -1.560 246.267 0.018 0.024 87.870 666.406 -19.494 578.436 0.046 0.117 137.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4272.300S 2017-11-25T07:42:12.000+01:00 -100.70083 -100.69832 -18.76164 -14.09291 -14.08040 -14.00969 -10.03599 -10.03002 -9.99230 -9.97585 -9.97460 -9.96425 -9.95583 -9.94552 -9.93859 -9.93761 -9.93606 -9.93548 -9.93147 -9.92681 -9.89721 -9.89494 -9.17975 -9.17756 -7.00564 -7.00374 -6.99199 -6.99108 -6.98979 -6.98847 -0.99319 -0.96267 -0.91043 -0.84839 -0.81944 -0.80210 -0.78907 -0.74589 -0.73061 -0.71877 -0.70218 -0.67736 -0.65440 -0.63626 -0.61714 -0.59937 -0.59655 -0.55847 -0.55261 -0.52118 -0.50865 -0.50262 -0.46525 -0.45586 -0.45237 -0.45037 -0.43610 -0.42053 -0.40957 -0.39701 -0.39542 -0.39477 -0.38004 -0.37780 -0.37480 -0.36686 -0.36673 -0.35190 -0.34824 -0.33422 -0.33416 -0.32916 -0.32716 -0.31173 -0.30206 -0.27194 -0.27134 -0.26439 -0.26374 -0.25436 -0.24653 -0.23664 -0.22229 -0.20975 -0.19377 -0.10098 -0.07010 -0.04511 -0.04308 -0.01847 -0.01643 -0.01158 0.01800 0.03320 0.07451 0.08939 0.09132 0.09216 0.10196 0.11033 0.11220 0.11593 0.12269 0.13464 0.13732 0.14624 0.14718 0.14732 0.15057 0.16499 0.17427 0.18588 0.19466 0.20803 0.21171 0.21755 0.21807 0.22368 0.23617 0.23743 0.24100 0.24550 0.26142 0.26537 0.27039 0.27088 0.27825 0.29085 0.29395 0.29446 0.29702 0.30503 0.31143 0.31724 0.32797 0.32939 0.34405 0.34518 0.34803 0.35517 0.36338 0.36448 0.37294 0.37655 0.38064 0.38472 0.38817 0.39661 0.39980 0.40836 0.41200 0.42153 0.42751 0.43022 0.44268 0.44917 0.45153 0.45921 0.46389 0.47768 0.48521 0.51076 0.51117 0.53059 0.54233 0.55294 0.56600 0.57361 0.57420 0.59157 0.59286 0.60055 0.62664 0.62858 0.63320 0.65247 0.66940 0.68505 0.69241 0.70400 0.70852 0.71633 0.73682 0.74630 0.76061 0.76991 0.78379 0.81121 0.81565 0.81819 0.85109 0.85969 0.88003 0.88669 0.91100 0.91863 0.92837 0.94417 0.95427 0.96983 0.98202 0.99317 1.00535 1.03676 1.03956 1.05712 1.07681 1.10704 1.11384 1.11600 1.12170 1.13207 1.13484 1.14732 1.16714 1.18897 1.21556 1.23005 1.26182 1.29168 1.30479 1.32136 1.36235 1.41566 1.44922 1.46142 1.49934 1.69061 5.88528 5.89076 5.91926 5.92592 5.94790 6.00605 8.86547 8.89987 22.24656 22.34222 22.44621 22.48402 22.55229 22.55878 22.57287 22.58809 22.62662 22.63173 22.64912 22.66252 22.68446 22.70129 22.75337 22.81651 31.45899 31.48668 31.55582 41.54558 217.77487 217.81111 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 Cl Cl O N N N 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 0.033140 -0.011807 -0.193010 -0.348136 -0.389652 -0.028214 0.560002 0.141622 0.070659 -0.578358 0.103734 0.412973 0.062411 0.353399 0.398868 -0.582317 -0.815969 -0.297356 -0.808824 -0.412850 -0.257882 -0.192330 0.347940 0.252703 0.252723 0.213222 0.276974 0.252003 0.216073 0.251988 0.239114 0.240021 0.237137 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 Cl Cl O N N N C C C C C C C C C C C C C C C C 0.033140 -0.011807 -0.193010 -0.348136 -0.041713 -0.028214 0.560002 0.141622 0.070659 -0.578358 0.103734 0.412973 0.062411 0.353399 0.398868 -0.582317 -0.097321 -0.020382 -0.088760 -0.173736 -0.017862 0.044807 0.00000 -1.18042038e+00 -6.83456235e-01 3.72000930e-04 3.86268865e+02 -1.56020991e+00 2.46267395e+02 1.84350570e-02 2.44666409e-02 8.78701829e+01 -102.1094 -34.6526 -5.2494 -4.1462 -2.4219 0.0008 0.0014 0.0016 39.4614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -102.0984 -34.6442 39.4478 57.2432 87.1098 116.3549 119.8451 129.2013 154.3338 191.2086 214.5130 215.0146 266.6866 282.0514 282.5813 290.4389 312.9250 346.9108 375.0996 393.8878 406.6343 437.7778 445.0642 467.6428 499.4878 527.5349 537.3133 544.8965 589.3680 603.0379 612.9214 649.8645 662.5944 671.1032 673.5364 693.7293 762.9453 769.3663 781.8864 812.7076 820.4297 832.3344 874.6829 878.5365 905.1385 972.5350 996.8453 1001.4818 1020.4864 1027.8073 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