Gaussian 09 GINC-KIMIK2063 CBGUSER 000292313 EM64L-G09RevD.01 10-Apr-2018 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 327.1226999999998 0 1 AuxInfo=1/0/N:15,13,14,8,9,16,17,21,22,11,12,18,19,6,20,23,7,10,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:37ClClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s6;s6;s4;s7;s7;s8;s9;s13s14;s11;s12;s10;s10;s1s16s17;s18;s19;s2s21s22;s3;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-845.inp" -scrdir="/scratch/" chk=000292313.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 000292313 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /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 R37 R38 R39 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 22 22 20 23 5 7 24 5 10 6 8 9 11 12 13 25 14 26 18 19 16 27 17 28 15 29 15 30 31 20 32 20 33 21 34 22 35 23 36 23 37 1.7251 1.7267 1.4114 1.4258 1.024 1.3043 1.4212 1.5007 1.4015 1.4007 1.4165 1.4071 1.3972 1.0903 1.398 1.0908 1.4123 1.4092 1.3928 1.0878 1.3949 1.0953 1.3995 1.0896 1.3987 1.0898 1.09 1.3975 1.0904 1.3965 1.0913 1.3931 1.0905 1.3957 1.0886 1.3986 1.0903 1.3961 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 5 3 3 4 5 5 8 3 3 11 6 6 13 6 6 14 4 4 18 7 7 16 7 7 17 8 8 15 9 9 15 13 13 14 11 11 20 12 12 20 10 10 21 10 10 22 1 1 16 18 18 23 19 19 23 2 2 21 3 3 3 4 5 5 5 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 24 24 10 4 6 6 8 9 9 11 12 12 13 25 25 14 26 26 18 19 19 16 27 27 17 28 28 15 29 29 15 30 30 14 31 31 20 32 32 20 33 33 21 34 34 22 35 35 16 17 17 23 36 36 23 37 37 21 22 22 128.5335 115.4552 115.7699 124.7512 121.2758 111.6764 127.0351 119.9996 119.4727 120.5191 115.9218 124.025 120.0368 119.589 120.1702 120.2398 119.5625 120.1748 120.2614 116.4547 123.0455 120.2965 119.9814 120.7588 119.2597 119.7412 120.9969 119.2616 120.0791 119.9187 120.0021 120.1048 119.8443 120.0504 120.1454 119.9194 119.935 119.0876 120.4416 120.4707 119.4699 120.0902 120.4399 119.794 119.6399 120.5641 119.8289 120.2311 119.9383 119.069 119.2479 121.6831 119.0147 120.5449 120.4402 118.987 120.4666 120.5465 118.9249 118.9977 122.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 24 24 5 5 24 24 10 10 5 5 3 3 4 4 5 5 9 9 5 5 8 8 3 3 12 12 3 3 11 11 6 6 25 25 6 6 26 26 4 4 19 19 4 4 18 18 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 33 10 10 34 34 10 10 35 35 18 18 36 36 19 19 37 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 7 7 7 7 5 5 10 10 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 6 4 6 11 12 11 12 3 6 18 19 8 9 8 9 13 25 13 25 14 26 14 26 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 21 34 21 34 22 35 22 35 20 32 20 32 20 33 20 33 14 31 14 31 13 31 13 31 1 17 1 17 1 16 1 16 23 36 23 36 23 37 23 37 2 22 2 22 2 21 2 21 -2.1075 179.1016 171.9541 -6.8368 171.005 -10.4698 -3.0409 175.4843 177.6807 -3.7268 135.2322 -49.9438 -71.3396 109.7211 109.9549 -68.9844 -178.94 0.7087 -0.0119 179.6368 179.0417 -0.5418 0.108 -179.4755 178.5288 -1.5977 -0.0592 179.8142 -178.474 1.7247 -0.0063 -179.8076 -0.0873 179.7878 -179.7358 0.1394 -0.105 -179.8404 179.4781 -0.2573 175.2983 -4.1934 0.3229 -179.1688 -174.7312 4.7982 -0.0988 179.4307 0.0737 179.9892 -179.8016 0.1139 0.0555 -179.9653 179.8603 -0.1605 0.0904 179.9267 -179.7847 0.0516 0.0065 -179.8298 179.7414 -0.0949 179.9549 -0.0242 0.0394 -179.9397 179.9799 -0.041 0.0007 179.9798 -0.1817 179.9789 179.3052 -0.5343 -0.2595 179.7692 -179.7903 0.2384 179.8772 -0.1858 -0.2832 179.6538 -179.6547 0.4083 0.3166 -179.6204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12555 LenP2D= 39234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00552 0.00844 0.01427 0.01478 0.01566 0.01726 0.01775 0.01903 0.01954 0.01980 0.02036 0.02050 0.02060 0.02067 0.02087 0.02096 0.02100 0.02105 0.02108 0.02109 0.02110 0.02114 0.02115 0.02124 0.02135 0.02135 0.02143 0.02143 0.02150 0.02156 0.02167 0.02224 0.03530 0.04684 0.15665 0.15765 0.15978 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16068 0.16131 0.18160 0.21751 0.22003 0.22023 0.22034 0.22599 0.23074 0.23197 0.23523 0.24020 0.24443 0.24990 0.24998 0.25017 0.25141 0.25318 0.27005 0.31456 0.32926 0.33453 0.34191 0.34668 0.34743 0.34762 0.34766 0.34776 0.34799 0.34814 0.34831 0.34857 0.34938 0.35066 0.35191 0.38687 0.40737 0.40984 0.41603 0.41633 0.41734 0.41835 0.42811 0.43160 0.43745 0.44504 0.44828 0.45206 0.45255 0.45545 0.45804 0.45905 0.46121 0.46243 0.46565 0.46642 0.51432 0.56061 0.67564 RFO step: Lambda=-2.06890994D-07. 1 2 0.00077425 0.00000038 0.00000020 0.00000006 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 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 3.44924 3.45369 2.64407 2.68177 1.93195 2.48601 2.67250 2.85101 2.68457 2.68221 2.69126 2.68655 2.67023 2.07300 2.66520 2.06858 2.69074 2.69512 2.66059 2.07424 2.66759 2.06107 2.67117 2.07020 2.67438 2.06963 2.07011 2.66278 2.06658 2.65852 2.06737 2.66466 2.06828 2.66542 2.06891 2.66297 2.06743 2.66143 2.06747 2.27888 1.99428 2.00809 2.18316 2.10697 1.96707 2.20841 2.10806 2.09513 2.07996 2.04046 2.16120 2.08151 2.10163 2.09275 2.08819 2.09975 2.08697 2.09645 2.05859 2.15126 2.06927 2.10979 2.09605 2.07734 2.09179 2.07610 2.11524 2.09561 2.09110 2.09645 2.09949 2.08843 2.09526 2.08991 2.09657 2.09670 2.07411 2.10396 2.10511 2.09102 2.09220 2.09996 2.11174 2.07194 2.09951 2.10793 2.08939 2.08573 2.07883 2.08622 2.11813 2.07629 2.10448 2.10237 2.07923 2.10247 2.10149 2.08125 2.08050 2.12137 -0.10955 3.07063 2.96088 -0.14212 3.12192 -0.02609 0.05194 -3.09607 2.96694 -0.21896 2.39205 -0.84795 -0.81220 2.31942 2.37068 -0.78089 3.13191 -0.04750 0.00021 3.10399 -3.12606 0.00934 0.00572 3.14111 3.13043 -0.01036 -0.00505 3.13734 -3.12692 0.02646 0.00811 -3.12170 -0.00577 3.12863 -3.10965 0.02475 -0.00611 3.13642 -3.14147 0.00106 3.08356 -0.05874 0.03565 -3.10665 -3.06466 0.05944 -0.02204 3.10206 -0.00057 -3.14156 3.14023 -0.00077 -0.00560 3.13947 3.12394 -0.01417 0.00540 -3.14037 -3.12897 0.00844 0.00052 -3.13689 3.14117 0.00376 -3.14152 0.00320 -0.00053 -3.13899 -3.13856 -0.00012 -0.00047 3.13798 -0.02205 3.12935 3.12025 -0.01153 -0.00472 3.13485 -3.12886 0.01072 -3.13397 -0.00580 -0.00217 3.12600 -3.13595 0.01906 0.00766 -3.12051 0.00012 0.00012 -0.00004 -0.00005 0.00000 0.00009 -0.00004 0.00008 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00008 0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00036 -0.00005 -0.00008 -0.00001 0.00005 0.00003 0.00010 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 -0.00005 0.00000 0.00005 0.00006 -0.00014 0.00007 0.00004 -0.00007 0.00008 -0.00001 0.00011 -0.00011 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00003 0.00003 -0.00005 0.00002 0.00004 0.00006 -0.00004 -0.00002 0.00002 0.00004 -0.00006 -0.00006 -0.00004 0.00010 -0.00009 0.00004 0.00005 -0.00004 0.00000 0.00004 -0.00004 -0.00005 0.00009 -0.00010 0.00050 -0.00018 0.00042 -0.00092 -0.00085 -0.00084 -0.00077 0.00080 0.00011 -0.00094 -0.00103 -0.00050 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-0.00009 0.00000 0.00009 -0.00015 0.00003 0.00012 0.00007 -0.00008 0.00001 0.00003 -0.00005 0.00002 -0.00087 0.00012 0.00001 0.00100 0.00084 0.00087 -0.00004 -0.00002 0.00096 -0.00017 0.00016 0.00019 -0.00146 -0.00167 -0.00040 -0.00061 -0.00024 -0.00063 -0.00003 -0.00043 0.00016 0.00014 -0.00004 -0.00007 0.00000 0.00011 -0.00003 0.00008 -0.00008 -0.00019 -0.00005 -0.00016 0.00003 -0.00018 0.00042 0.00021 0.00012 -0.00021 0.00015 -0.00018 -0.00006 0.00025 -0.00011 0.00020 0.00002 -0.00005 0.00006 -0.00001 0.00020 0.00001 0.00008 -0.00010 -0.00003 0.00023 0.00008 0.00034 0.00005 -0.00008 0.00025 0.00013 -0.00012 0.00000 0.00021 0.00034 -0.00040 -0.00028 -0.00022 -0.00010 0.00032 0.00020 0.00006 -0.00006 0.00014 0.00014 -0.00018 -0.00018 -0.00003 0.00000 0.00003 0.00007 -0.00028 -0.00011 -0.00028 -0.00011 0.00022 0.00006 0.00019 0.00003 3.44976 3.45422 2.64397 2.68163 1.93195 2.48617 2.67236 2.85125 2.68462 2.68219 2.69122 2.68670 2.67021 2.07302 2.66513 2.06852 2.69086 2.69501 2.66060 2.07423 2.66756 2.06109 2.67109 2.07018 2.67434 2.06961 2.07010 2.66273 2.06654 2.65840 2.06735 2.66466 2.06830 2.66543 2.06893 2.66293 2.06739 2.66138 2.06744 2.27911 1.99416 2.00803 2.18316 2.10681 1.96725 2.20835 2.10794 2.09527 2.07994 2.04060 2.16114 2.08143 2.10164 2.09286 2.08806 2.09973 2.08693 2.09651 2.05858 2.15143 2.06910 2.10984 2.09600 2.07734 2.09181 2.07590 2.11542 2.09559 2.09113 2.09645 2.09952 2.08843 2.09523 2.08993 2.09656 2.09669 2.07407 2.10400 2.10511 2.09099 2.09219 2.10000 2.11194 2.07180 2.09945 2.10796 2.08952 2.08557 2.07875 2.08622 2.11822 2.07614 2.10451 2.10249 2.07929 2.10239 2.10150 2.08128 2.08044 2.12139 -0.11042 3.07075 2.96089 -0.14112 3.12277 -0.02522 0.05190 -3.09608 2.96790 -0.21913 2.39221 -0.84776 -0.81366 2.31774 2.37028 -0.78150 3.13167 -0.04813 0.00018 3.10356 -3.12589 0.00947 0.00568 3.14104 3.13043 -0.01025 -0.00508 3.13742 -3.12700 0.02626 0.00806 -3.12186 -0.00574 3.12845 -3.10923 0.02496 -0.00599 3.13621 -3.14132 0.00088 3.08350 -0.05849 0.03553 -3.10645 -3.06464 0.05940 -0.02198 3.10205 -0.00037 -3.14155 3.14031 -0.00086 -0.00563 3.13970 3.12402 -0.01383 0.00545 -3.14045 -3.12872 0.00857 0.00040 -3.13689 3.14138 0.00409 3.14126 0.00292 -0.00074 -3.13909 -3.13825 0.00008 -0.00041 3.13792 -0.02192 3.12949 3.12007 -0.01171 -0.00475 3.13486 -3.12882 0.01078 -3.13425 -0.00591 -0.00245 3.12588 -3.13572 0.01912 0.00785 -3.12049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.003017 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.561582e-07 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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 22 22 20 23 5 7 24 5 10 6 8 9 11 12 13 25 14 26 18 19 16 27 17 28 15 29 15 30 31 20 32 20 33 21 34 22 35 23 36 23 37 1.8253 1.8276 1.3992 1.4191 1.0223 1.3155 1.4142 1.5087 1.4206 1.4194 1.4242 1.4217 1.413 1.097 1.4104 1.0946 1.4239 1.4262 1.4079 1.0976 1.4116 1.0907 1.4135 1.0955 1.4152 1.0952 1.0955 1.4091 1.0936 1.4068 1.094 1.4101 1.0945 1.4105 1.0948 1.4092 1.094 1.4084 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 5 5 7 5 3 3 4 5 5 8 3 3 11 6 6 13 6 6 14 4 4 18 7 7 16 7 7 17 8 8 15 9 9 15 13 13 14 11 11 20 12 12 20 10 10 21 10 10 22 1 1 16 18 18 23 19 19 23 2 2 21 3 3 3 4 5 5 5 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 24 24 10 4 6 6 8 9 9 11 12 12 13 25 25 14 26 26 18 19 19 16 27 27 17 28 28 15 29 29 15 30 30 14 31 31 20 32 32 20 33 33 21 34 34 22 35 35 16 17 17 23 36 36 23 37 37 21 22 22 130.5702 114.2638 115.0551 125.0858 120.7206 112.7048 126.5324 120.7827 120.0422 119.1727 116.9095 123.8276 119.2619 120.4145 119.9059 119.6444 120.3066 119.5745 120.118 117.9483 123.2581 118.5602 120.8819 120.095 119.0231 119.8505 118.9517 121.1943 120.0698 119.8112 120.1178 120.2922 119.6581 120.0497 119.7428 120.1245 120.1323 118.8379 120.5481 120.6139 119.8065 119.8744 120.3189 120.9939 118.7132 120.293 120.7756 119.7135 119.5034 119.1084 119.5316 121.3598 118.9628 120.5779 120.457 119.1309 120.4626 120.4064 119.2466 119.2036 121.5454 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 24 24 5 5 24 24 10 10 5 5 3 3 4 4 5 5 9 9 5 5 8 8 3 3 12 12 3 3 11 11 6 6 25 25 6 6 26 26 4 4 19 19 4 4 18 18 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 33 10 10 34 34 10 10 35 35 18 18 36 36 19 19 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 7 7 7 7 5 5 10 10 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 6 4 6 11 12 11 12 3 6 18 19 8 9 8 9 13 25 13 25 14 26 14 26 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 21 34 21 34 22 35 22 35 20 32 20 32 20 33 20 33 14 31 14 31 13 31 13 31 1 17 1 17 1 16 1 16 23 36 23 36 23 37 23 37 2 22 2 22 2 21 2 -6.2768 175.9342 169.6462 -8.1428 178.8731 -1.4947 2.976 -177.3917 169.9931 -12.5456 137.0544 -48.5839 -46.5355 132.8927 135.8302 -44.7416 179.4451 -2.7214 0.012 177.8455 -179.1098 0.5349 0.3276 179.9723 179.3604 -0.5937 -0.2895 179.7565 -179.1593 1.5158 0.4649 -178.8601 -0.3305 179.2571 -178.1696 1.4179 -0.3501 179.7037 -179.9928 0.061 176.6751 -3.3653 2.0423 -177.9981 -175.592 3.4058 -1.2629 177.7349 -0.0325 -179.9984 179.922 -0.0438 -0.3206 179.8786 178.9888 -0.8119 0.3095 -179.9301 -179.2768 0.4836 0.0297 -179.7307 179.9756 0.2152 180.0039 0.1835 -0.0303 -179.8507 -179.8265 -0.0069 -0.0267 179.793 -1.2636 179.2984 178.7774 -0.6605 -0.2706 179.6138 -179.2704 0.614 -179.5632 -0.3323 -0.1245 179.1064 -179.6766 1.0922 0.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 327.1226999999998 AuxInfo=1/0/N:15,13,14,8,9,16,17,21,22,11,12,18,19,6,20,23,7,10,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:37ClClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s6;s6;s4;s7;s7;s8;s9;s13s14;s11;s12;s10;s10;s1s16s17;s18;s19;s2s21s22;s3;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.163603 0.000000 5.927795 8.174745 0.000000 6.884879 5.916426 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74381 1.22406 0.97423 1.01010 1.08556 0.92450 1.78729 1.79948 1.80237 0.22801 0.22721 0.22768 0.73306 0.88617 0.91525 0.61216 0.86969 0.96796 0.74381 1.22406 0.97419 1.01016 1.08497 0.92447 1.78799 1.79801 1.80317 0.22808 0.22767 0.22721 0.74053 0.86366 0.92981 0.63454 0.85944 0.96143 1.15914 0.83111 0.82029 0.76548 0.96034 0.98183 1.17104 0.10169 0.17969 0.48921 1.15953 0.83051 0.86044 0.75884 1.04719 1.00674 0.93070 0.14556 0.07115 0.31231 1.17438 0.81404 0.76912 0.32487 0.84916 0.90971 0.79200 0.06846 0.09871 0.18905 1.17430 0.81382 0.75245 0.42934 0.86335 0.84129 0.92109 0.05678 0.06789 -0.14514 1.17437 0.81410 0.76597 0.30289 0.83933 0.92790 0.81362 -0.09196 -0.19799 0.19127 1.17436 0.81400 0.75166 0.53756 0.85799 0.85192 0.91982 0.20027 0.13014 0.16282 1.17437 0.81398 0.75407 0.54273 0.84018 0.85554 0.92821 0.11242 0.13949 0.19580 1.17437 0.81404 0.76567 0.35643 0.82785 0.86098 0.89747 -0.03447 0.04379 -0.02844 1.17432 0.81409 0.74873 0.53965 0.91382 0.93147 0.79639 0.08200 0.18859 0.26045 1.17433 0.81406 0.75410 0.52850 0.96104 0.91021 0.76695 0.08762 0.06449 0.23188 1.17439 0.81412 0.75631 0.50870 0.84241 0.84770 0.93011 0.09411 0.13332 0.11921 1.17439 0.81411 0.75688 0.51059 0.84831 0.84541 0.92605 0.15856 0.10288 0.08269 1.17440 0.81414 0.75690 0.52386 0.85396 0.85724 0.90611 0.17822 0.18565 -0.01862 1.17435 0.81408 0.75317 0.49764 0.94362 0.90971 0.77879 0.11590 -0.02837 0.22549 1.17436 0.81404 0.75194 0.52487 0.91029 0.94834 0.77134 -0.06881 0.15880 0.23012 1.17436 0.81404 0.75321 0.53726 0.91257 0.83369 0.88188 0.13307 0.14459 0.20384 1.17434 0.81402 0.75388 0.51076 0.88874 0.85894 0.88809 0.04657 0.20333 0.19608 1.17435 0.81400 0.75290 0.60685 0.82525 0.92799 0.85128 -0.03929 0.00183 0.25401 1.17436 0.81408 0.75310 0.50134 0.89291 0.86044 0.87809 -0.00584 0.20163 0.12093 1.17435 0.81406 0.75229 0.50936 0.91407 0.83802 0.87947 0.13530 0.07418 0.11289 1.17436 0.81401 0.75230 0.61442 0.81175 0.86343 0.92780 -0.00930 0.12041 0.10047 0.49444 0.18428 0.51736 0.21787 0.51612 0.22764 0.51905 0.24909 0.50237 0.18196 0.51815 0.24456 0.51781 0.24439 0.51783 0.24445 0.51407 0.23274 0.51349 0.23234 0.51461 0.22464 0.51789 0.22321 0.51439 0.23201 0.51440 0.23353 -0.6862 5.1174 0.3002 5.1720 -165.6004 -138.0607 -140.9415 -4.2631 -0.8089 4.1296 -17.3995 10.1401 7.2593 -4.2631 -0.8089 4.1296 -64.4246 143.5774 15.6760 5.2532 146.5416 10.8424 -38.0879 41.6226 -0.4194 -8.1074 -12523.8879 -4126.0242 -559.7938 -171.6865 14.7386 -410.3080 -118.7876 72.2101 -171.6567 -2599.4111 -2047.6520 -733.7002 -100.2363 40.7184 -78.0463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.1226999999998 AuxInfo=1/0/N:15,13,14,8,9,16,17,21,22,11,12,18,19,6,20,23,7,10,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:37ClClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s6;s6;s4;s7;s7;s8;s9;s13s14;s11;s12;s10;s10;s1s16s17;s18;s19;s2s21s22;s3;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.414846 0.000000 6.060622 8.300006 0.000000 7.047841 6.064494 2.359867 0.000000 7.095575 6.958889 1.399181 1.315537 0.000000 8.445005 6.972412 2.421450 2.523830 1.508689 0.000000 4.643832 9.013116 1.419131 2.997108 2.560168 3.811586 0.000000 8.839650 7.872316 2.948436 3.683893 2.547164 1.420611 4.295375 0.000000 9.522033 6.457928 3.598402 3.129909 2.536700 1.419364 4.939313 2.449174 0.000000 8.252820 4.653453 3.689374 1.414223 2.422698 3.038071 4.393504 4.208137 3.189871 0.000000 4.105487 10.425433 2.423125 4.395651 3.779430 4.789659 1.424152 4.991882 5.949257 5.796937 0.000000 4.118519 8.583683 2.506260 2.932078 3.122936 4.590919 1.421660 5.278452 5.593160 4.178781 2.455329 0.000000 10.194830 8.268372 4.301848 4.907160 3.844548 2.459113 5.663297 1.413027 2.827893 5.199236 6.258852 6.680576 0.000000 10.786854 6.940819 4.765722 4.504213 3.833989 2.454394 6.160962 2.823637 1.410361 4.416295 7.040216 6.927952 2.446580 0.000000 11.094955 7.843951 5.053808 5.241870 4.349087 2.840472 6.469895 2.448721 2.450620 5.288930 7.177992 7.398832 1.413520 1.415220 0.000000 2.796319 11.330529 3.728051 5.402551 5.007493 6.137211 2.463488 6.364793 7.279990 6.778274 1.407924 2.841894 7.645189 8.416602 8.581801 0.000000 2.800379 9.662267 3.777356 4.292991 4.528958 5.981485 2.451853 6.589800 6.991387 5.456653 2.820485 1.411627 7.992889 8.322938 8.767054 2.455188 0.000000 8.725499 4.112091 4.747791 2.432074 3.574349 4.205647 5.277543 5.490053 4.014684 1.423879 6.681577 4.830981 6.394995 5.184950 6.270160 7.539081 5.959206 0.000000 9.165989 4.112722 4.390739 2.499260 3.098396 3.239062 5.231147 4.065184 3.400398 1.426194 6.579492 5.132711 4.855014 4.316213 4.966660 7.616499 6.405935 2.450136 0.000000 1.825259 10.969961 4.235660 5.341965 5.290622 6.622121 2.818573 7.037962 7.712149 6.616967 2.425191 2.438473 8.398996 8.966465 9.274794 1.409083 1.406830 7.212282 7.523766 0.000000 9.988596 2.800454 6.065194 3.734800 4.812372 5.204909 6.643216 6.405956 4.807312 2.466487 8.056724 6.156480 7.133444 5.743934 6.849598 8.907885 7.233700 1.410080 2.832511 8.530168 0.000000 10.370209 2.799182 5.789503 3.777775 4.470631 4.463644 6.604112 5.237699 4.315758 2.466186 7.970236 6.391791 5.796354 4.983335 5.687509 8.970326 7.600782 2.829029 1.410479 8.790560 2.458846 0.000000 10.730877 1.827616 6.482140 4.237225 5.152914 5.291066 7.193269 6.280128 4.916964 2.825841 8.604151 6.813502 6.855066 5.637145 6.573774 9.530397 7.950033 2.428693 2.430433 9.224399 1.409183 1.408367 0.000000 6.516511 8.977636 1.022344 3.229285 2.044149 2.450581 2.070737 2.611226 3.621802 4.463648 2.520821 3.380228 3.831029 4.573753 4.663035 3.926617 4.522477 5.551339 5.035803 4.723753 6.832724 6.421753 7.184156 0.000000 8.235693 8.444401 2.764199 3.905668 2.761833 2.185286 3.911008 1.096987 3.444984 4.607534 4.453815 4.942690 2.175638 3.920255 3.439905 5.766635 6.148847 5.968852 4.454954 6.483300 6.950450 5.701536 6.818122 2.401407 0.000000 9.477331 5.973481 3.884321 2.925661 2.737938 2.178651 5.070993 3.440994 1.094648 2.818481 6.182144 5.514220 3.922540 2.176402 3.442596 7.428017 6.881778 3.289403 3.347996 7.712384 4.080898 4.138392 4.431835 4.099309 4.349931 0.000000 4.961172 10.914516 2.635833 4.903319 4.028451 4.725432 2.191054 4.700862 5.877891 6.284241 1.097640 3.452788 5.826914 6.805537 6.788183 2.164854 3.918100 7.252722 6.969840 3.417486 8.616010 8.378411 9.093258 2.282375 4.148398 6.250505 0.000000 4.985960 7.543735 2.748975 2.215873 2.838809 4.341294 2.170678 5.210476 5.199428 3.277977 3.438809 1.090669 6.589450 6.577773 7.178398 3.932363 2.185660 3.832178 4.291882 3.434835 5.118642 5.466602 5.796634 3.749916 5.022575 4.998136 4.348300 0.000000 10.647279 9.102559 4.995615 5.820135 4.721658 3.449450 6.272276 2.176214 3.923345 6.148207 6.704754 7.353415 1.095505 3.440991 2.179954 8.054548 8.600634 7.398064 5.695502 8.895084 8.115410 6.602290 7.747419 4.426778 2.500348 5.017989 6.168935 7.350180 0.000000 11.636741 6.863681 5.693764 5.211761 4.707236 3.443966 7.055830 3.918833 2.171917 4.947111 7.961302 7.749933 3.440004 1.095202 2.180503 9.319496 9.140210 5.466906 4.871453 9.829231 5.843249 5.302313 5.752151 5.537226 5.015438 2.501573 7.744099 7.333224 4.347811 0.000000 12.140649 8.413525 6.119434 6.318558 5.444533 3.935925 7.531260 3.441851 3.442673 6.285035 8.177595 8.487762 2.179984 2.181598 1.095454 9.583991 9.850052 7.207719 5.868045 10.325188 7.671520 6.436757 7.305603 5.668747 4.344407 4.346901 7.718044 8.273113 2.513023 2.513561 0.000000 2.927795 12.400224 4.600311 6.437133 5.942096 6.957328 3.456104 7.053161 8.106382 7.825239 2.177915 3.935468 8.255465 9.165441 9.236427 1.093587 3.445296 8.605007 8.633572 2.179659 9.980958 10.002680 10.594736 4.614898 6.404393 8.309955 2.496351 5.025933 8.569101 10.076770 10.192106 0.000000 2.930358 9.583335 4.673746 4.735700 5.221636 6.716435 3.443469 7.413311 7.647004 5.714271 3.914470 2.174395 8.822630 9.016359 9.543017 3.444016 1.094004 6.028017 6.673933 2.174834 7.199396 7.742057 7.962723 5.498845 7.008768 7.434389 5.012067 2.521536 9.465370 9.785361 10.635256 4.345602 0.000000 8.241894 4.978156 4.742300 2.629273 3.771438 4.594810 5.088352 5.954653 4.416833 2.173186 6.437642 4.546592 6.931030 5.664593 6.811802 7.193231 5.563440 1.094486 3.437861 6.801919 2.177886 3.923291 3.425889 5.567303 6.406951 3.571767 7.065360 3.597390 7.958957 5.919309 7.774954 8.246588 5.588963 0.000000 9.062310 4.969212 4.106737 2.754917 2.951973 2.911233 5.020017 3.384913 3.396548 2.186443 6.265817 5.113420 4.178721 4.190215 4.533591 7.352252 6.395805 3.444555 1.094817 7.389738 3.927175 2.170035 3.422011 4.637135 3.636147 3.679335 6.559404 4.435623 4.896216 4.920871 5.432713 8.315389 6.776554 4.344140 0.000000 10.499944 2.930025 6.922407 4.611141 5.722700 6.152805 7.415071 7.406487 5.650480 3.459095 8.812290 6.835638 8.111119 6.549761 7.737431 9.591260 7.813572 2.180550 3.926514 9.131741 1.094039 3.447692 2.178455 7.701110 7.978203 4.807863 9.410201 5.792257 9.117072 6.521251 8.523019 10.664048 7.681154 2.518735 5.021131 0.000000 11.133261 2.927311 6.492350 4.672857 5.210691 5.020870 7.352946 5.552691 4.902244 3.458945 8.672121 7.206449 5.938218 5.340270 5.844366 9.693075 8.405700 3.922967 2.179701 9.557231 3.447458 1.094060 2.177198 7.049376 5.977781 4.897105 9.023416 6.328325 6.617258 5.649693 6.472943 10.699550 8.561682 5.017144 2.504351 4.347094 0.000000 0.2913306 0.1006615 0.0776598 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12489 LenP2D= 38967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.25D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1760.36860619750 -1760.43406303198 -0.065456834480 -1760.62461704047 -0.190554008488 -1759.49043729162 1.134179748844 -1760.57585173296 -1.085414441340 -1760.72444362334 -0.148591890382 -1760.72706143132 -0.002617807977 -1760.72755920061 -0.000497769287 -1760.72771233778 -0.000153137171 -1760.72771714961 -0.000004811832 -1760.72798406475 -0.000266915135 -1760.72799164082 -0.000007576068 -1760.72798959612 0.000002044694 -1760.72799209985 -0.000002503730 -1760.72799212612 -0.000000026265 -1760.72799212788 -0.000000001762 -1760.72799212812 -0.000000000240 -1760.72799212812 0.000000000003 -1760.72799212811 0.000000000002 -1760.72799213 19 1.754828587254e+03 -7.969930441038e+03 2.539440329948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. -2.69982305e-01 2.01335923e+00 1.18101228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042390871 -0.020823341 -0.001730301 -0.040907769 -0.023484730 -0.000183208 -0.004381941 -0.010627615 -0.000095682 -0.001561978 -0.005824335 -0.003885185 0.013584387 0.010788600 0.001959885 0.007511254 -0.011372530 -0.002886478 -0.011696402 0.015568999 0.001285263 0.005104479 0.000550372 0.006411682 -0.001917696 -0.002881774 -0.007777171 0.018057802 0.008106779 -0.001548948 -0.003313007 -0.000741413 0.000151935 -0.012997428 -0.010869337 0.002167082 -0.001820329 0.005821181 0.009577531 -0.005747520 0.002220338 -0.009127826 -0.007968437 0.008542700 0.001466497 0.005084058 0.006260936 -0.000711970 0.001676191 -0.004022059 0.000003954 0.004537527 -0.000336747 -0.001508206 0.001230161 0.003624668 0.003835359 -0.020808561 0.008689376 0.000812349 -0.000751025 -0.003958521 -0.006311756 -0.002764927 0.002815181 0.005378397 0.019098788 0.010893144 -0.000302647 -0.001669799 -0.002244354 0.000563398 0.002279319 -0.001414292 0.002887998 0.000765682 -0.001929399 -0.002199569 -0.001405128 0.006045803 -0.000251992 0.000927662 0.005677662 -0.001084196 -0.000641147 0.001913710 0.003574047 -0.002062600 0.001119569 -0.002953117 -0.002642150 0.002755919 0.000382792 0.002327245 0.000864916 -0.000242423 0.000518538 -0.001779151 0.000210553 0.002573925 0.000330039 -0.000565338 0.000983013 0.001609589 0.002620370 -0.001248678 -0.001854930 -0.001633062 -0.002344382 -0.000034955 0.001709985 0.042390871 0.008580880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1760.74304540508 -1760.74305280495 -0.000007399868 -1760.74348381825 -0.000431013305 -1760.74348826833 -0.000004450078 -1760.74348473188 0.000003536449 -1760.74349141877 -0.000006686891 -1760.74349183775 -0.000000418980 -1760.74349184295 -0.000000005200 -1760.74349184355 -0.000000000594 -1760.74349184370 -0.000000000156 -1760.74349184370 0.000000000003 -1760.74349184 11 1.753825907651e+03 -7.923540489890e+03 2.516699815437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V -100.700972 -100.696143 -14.055478 -13.998265 -10.002429 -9.967860 -9.965852 -9.959872 -9.949069 -9.942876 -9.932629 -9.929824 -9.929023 -9.928513 -9.927363 -9.926879 -9.926552 -9.922090 -9.917942 -9.917684 -9.913186 -9.912515 -9.910889 -9.179990 -9.175170 -7.005717 -7.000854 -6.992012 -6.991736 -6.987206 -6.986956 -0.912384 -0.847483 -0.808943 -0.800633 -0.797204 -0.761980 -0.748499 -0.712461 -0.697715 -0.695392 -0.686598 -0.677354 -0.660366 -0.601648 -0.581831 -0.570457 -0.562725 -0.558119 -0.550556 -0.520551 -0.509178 -0.489147 -0.474816 -0.447761 -0.438239 -0.430055 -0.428490 -0.421928 -0.414511 -0.410085 -0.400325 -0.397894 -0.395625 -0.390582 -0.385239 -0.378574 -0.356132 -0.350904 -0.343748 -0.339076 -0.336780 -0.334318 -0.326114 -0.323435 -0.320312 -0.302321 -0.288972 -0.267568 -0.262944 -0.257444 -0.251034 -0.249658 -0.242484 -0.236281 -0.229722 -0.201759 -0.183742 -0.085814 -0.062248 -0.053132 -0.050669 -0.043878 -0.032660 -0.013277 -0.008846 0.002424 0.047446 0.072385 0.079042 0.091113 0.093947 0.097842 0.104313 0.114066 0.119960 0.122534 0.129875 0.139152 0.143072 0.144109 0.147126 0.149123 0.156465 0.161286 0.166404 0.171906 0.188730 0.193241 0.208487 0.210554 0.217371 0.224376 0.238845 0.241178 0.252986 0.257454 0.259293 0.264125 0.278587 0.280783 0.285268 0.290026 0.294111 0.301442 0.308187 0.317014 0.318611 0.326021 0.330791 0.332818 0.336270 0.340345 0.342429 0.347764 0.349691 0.350324 0.356265 0.360882 0.364589 0.369759 0.374647 0.379251 0.381658 0.387637 0.390814 0.395387 0.402211 0.406387 0.411302 0.412713 0.415717 0.422074 0.425054 0.431561 0.433390 0.436655 0.445987 0.458731 0.462932 0.467866 0.468238 0.482085 0.505967 0.510866 0.521425 0.523449 0.536168 0.550519 0.566137 0.584290 0.599824 0.604573 0.606498 0.611774 0.616521 0.619812 0.625397 0.632628 0.642728 0.647384 0.672374 0.676830 0.683683 0.689993 0.690489 0.702517 0.717705 0.722796 0.735101 0.754722 0.772005 0.781742 0.792930 0.816208 0.854619 0.862017 0.880816 0.887129 0.899931 0.910647 0.918924 0.944592 0.946947 0.960361 0.964599 0.973710 0.981604 0.990023 1.017782 1.021499 1.031233 1.054668 1.061031 1.092400 1.100114 1.113621 1.145763 1.165588 1.173716 1.182963 1.200373 1.210096 1.252846 1.276679 1.319690 1.347999 1.376840 1.439149 1.466974 1.482699 1.484826 1.559734 5.876826 5.881581 5.908447 5.911446 5.911790 5.917041 8.806967 8.810790 22.250085 22.295395 22.325373 22.500091 22.517783 22.521950 22.534666 22.559623 22.567804 22.584355 22.613511 22.620536 22.644085 22.657025 22.680978 22.688163 22.755763 22.762297 22.768093 31.497060 31.592810 217.708120 217.712303 137.016903 137.016912 22.044702 22.044628 15.956649 15.957026 15.956641 15.956751 15.956306 15.953856 15.954712 15.955814 15.956130 15.954371 15.955780 15.954759 15.955106 15.954776 15.954937 15.955161 15.954698 15.954260 15.954706 21.398087 21.398072 20.479119 20.479166 20.497546 20.497503 20.497500 20.497441 1.870256 1.888823 1.854666 1.866640 1.733256 2.245038 2.284073 1.762055 1.615226 1.616593 1.615487 1.949734 2.048244 1.832411 1.454102 1.489963 1.481654 1.625668 1.689892 1.435865 1.246169 1.185796 1.405661 1.455265 1.672992 1.435475 1.578186 1.437879 1.454233 1.321310 1.385515 1.323075 1.299659 1.223683 1.196049 1.242409 1.182338 1.120057 1.772666 1.316218 1.550102 1.605283 1.375565 1.373704 1.402270 1.589693 1.636415 2.376800 2.357440 1.672510 1.739011 1.190159 1.155234 1.283314 1.486078 1.762610 1.722465 1.589770 1.369495 1.383366 1.531501 1.425706 1.665855 2.638969 2.624980 1.920831 1.344269 1.622004 1.369222 1.759701 1.489292 1.520293 1.391379 1.163515 1.179033 1.206806 1.270720 1.524957 1.358211 1.369490 1.414137 1.481705 1.637509 1.481680 1.352757 1.465123 1.077783 1.352744 0.977185 0.993583 1.393555 1.847800 1.441865 1.264344 1.348162 1.613644 1.512237 1.563116 1.393164 1.386745 1.754045 1.408504 1.414977 1.312297 1.501843 1.371711 1.416721 1.545676 1.781554 1.480560 1.668728 1.503500 1.606258 1.604591 1.753070 1.835717 1.683135 1.691884 1.547381 1.588266 1.707612 1.698800 1.627653 1.499640 2.042145 1.926518 1.814114 2.101969 2.140660 1.968014 2.215210 2.099138 2.263402 1.784474 1.939574 1.910854 1.949311 1.939265 1.828706 1.862992 2.109646 1.770082 2.394976 2.434787 2.254414 2.544603 2.573028 2.294231 2.134091 2.217591 2.459519 3.040969 3.151894 2.232762 2.659066 2.578412 2.498056 2.463069 1.965287 2.872761 2.317998 2.540200 2.627045 2.520603 3.068731 2.831381 2.582591 2.370266 2.667796 2.623066 2.732378 2.737838 2.787735 2.510944 2.654020 2.801477 2.721257 2.670584 2.846040 2.879559 2.866702 2.851877 2.922521 2.990728 2.971838 2.964269 2.872816 2.996110 3.073203 2.984688 3.011033 3.074747 3.088687 3.314626 2.698053 3.291244 2.660652 2.864644 2.766066 2.625066 2.795013 2.728628 2.729267 2.722723 2.757526 2.783582 2.893841 3.064585 3.145509 3.527822 3.011746 4.192383 16.519524 16.519814 16.515388 16.556309 16.540374 16.580524 34.857907 34.859672 57.409063 57.408358 57.406941 57.410512 57.408034 57.408075 57.406770 57.407309 57.407362 57.402346 57.393083 57.391604 57.390537 57.395986 57.396477 57.397817 57.381135 57.382909 57.382034 80.070600 80.068158 561.914195 561.918730 1.753825907651D+03 PT4915.400S 2018-04-10T04:44:46.000+02:00 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 34 35 36 37 Cl Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.018570 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-0.28897 -0.26757 -0.26294 -0.25744 -0.25103 -0.24966 -0.24248 -0.23628 -0.22972 -0.20176 -0.18374 -0.08581 -0.06225 -0.05313 -0.05067 -0.04388 -0.03266 -0.01328 -0.00885 0.00242 0.04745 0.07238 0.07904 0.09111 0.09395 0.09784 0.10431 0.11407 0.11996 0.12253 0.12988 0.13915 0.14307 0.14411 0.14713 0.14912 0.15646 0.16129 0.16640 0.17191 0.18873 0.19324 0.20849 0.21055 0.21737 0.22438 0.23885 0.24118 0.25299 0.25745 0.25929 0.26413 0.27859 0.28078 0.28527 0.29003 0.29411 0.30144 0.30819 0.31701 0.31861 0.32602 0.33079 0.33282 0.33627 0.34034 0.34243 0.34776 0.34969 0.35032 0.35626 0.36088 0.36459 0.36976 0.37465 0.37925 0.38166 0.38764 0.39081 0.39539 0.40221 0.40639 0.41130 0.41271 0.41572 0.42207 0.42505 0.43156 0.43339 0.43665 0.44599 0.45873 0.46293 0.46787 0.46824 0.48209 0.50597 0.51087 0.52143 0.52345 0.53617 0.55052 0.56614 0.58429 0.59982 0.60457 0.60650 0.61177 0.61652 0.61981 0.62540 0.63263 0.64273 0.64738 0.67237 0.67683 0.68368 0.68999 0.69049 0.70252 0.71771 0.72280 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97454 1.01044 1.08704 0.92843 1.78596 1.79909 1.80253 0.22862 0.22761 0.22794 0.70957 0.87659 0.91400 0.64587 0.89347 0.98436 0.74383 1.22403 0.97449 1.01053 1.08623 0.92797 1.78702 1.79755 1.80306 0.22868 0.22811 0.22748 0.72146 0.85290 0.92521 0.67344 0.88154 0.97663 1.15911 0.83114 0.81951 0.76294 0.96525 0.98944 1.17014 0.10827 0.18308 0.47670 1.15952 0.83052 0.85696 0.76756 1.04677 0.99722 0.94158 0.14012 0.07857 0.31061 1.17439 0.81408 0.77060 0.31270 0.84885 0.90549 0.79199 0.05999 0.08137 0.18308 1.17435 0.81388 0.75163 0.45559 0.87791 0.84867 0.87719 -0.00073 0.03978 -0.07342 1.17438 0.81412 0.76517 0.31282 0.83774 0.92545 0.81010 -0.09012 -0.18718 0.19623 1.17439 0.81403 0.75002 0.56114 0.88243 0.85832 0.87110 0.23017 0.10463 0.16611 1.17440 0.81398 0.75500 0.55517 0.85544 0.87631 0.87453 0.08198 0.14155 0.20487 1.17439 0.81406 0.76406 0.37335 0.82037 0.84878 0.90626 -0.01602 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0.74782 0.65409 0.77079 0.83689 0.92755 0.01589 0.13448 0.04902 0.49575 0.18066 0.51499 0.22634 0.51410 0.22100 0.51483 0.25947 0.50336 0.17532 0.51520 0.25130 0.51494 0.24841 0.51495 0.24864 0.51168 0.23382 0.51129 0.23464 0.51295 0.23018 0.51441 0.23441 0.51189 0.23523 0.51181 0.23659 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 Cl Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.063927 -0.070167 -0.465591 -0.129431 0.057458 0.235140 0.441278 -0.412327 -0.333234 0.289481 -0.443750 -0.303962 -0.221649 -0.226363 -0.228676 -0.185742 -0.210682 -0.392663 -0.325315 -0.118112 -0.192778 -0.195791 -0.125035 0.323586 0.258662 0.264901 0.225705 0.321320 0.233495 0.236653 0.236403 0.254506 0.254071 0.256876 0.251182 0.252877 0.251601 0.00000 -2.56670901e-01 2.24279847e+00 1.69994127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6524 5.7006 0.4321 5.7541 -169.8727 -138.7876 -142.8776 -4.1212 1.3990 7.0553 -19.3601 11.7251 7.6350 -4.1212 1.3990 7.0553 -78.9389 168.8253 6.9671 12.1286 165.8922 5.4826 -37.5334 35.3458 7.6273 0.1101 -13120.1963 -4268.5198 -538.7211 -223.1858 -67.8926 -478.6563 -82.2045 -63.4322 -191.8403 -2728.3022 -2107.4573 -760.8753 -79.2343 -7.9620 -58.7473 0 -1760.7434918 6.768E-9 4.761E-5 -14.3937588,8.7173001,5.6764588,-3.0640466,1.0401064,5.245459 C01 [X(C19H14Cl2N2)] -0.2566709 2.2427985 0.1699941 @ 0.000109158 -0.000041474 -0.000006279 -0.000104763 -0.000054690 0.000002459 0.000016017 -0.000112750 -0.000097258 -0.000026236 -0.000107298 -0.000041455 0.000081460 0.000110554 0.000158445 -0.000099026 0.000015098 -0.000061755 -0.000037072 0.000135723 0.000029481 0.000014535 0.000009664 -0.000012154 -0.000017087 0.000020981 -0.000009162 0.000061914 0.000069354 0.000064045 -0.000007009 -0.000022923 -0.000008985 0.000044052 -0.000063586 -0.000026505 -0.000011218 0.000010704 -0.000005471 0.000007580 -0.000023670 0.000026768 0.000023017 -0.000014057 0.000001705 0.000040700 -0.000008668 0.000013479 0.000044140 0.000018701 0.000021278 -0.000063903 -0.000010399 -0.000000592 0.000043023 -0.000009456 -0.000068025 -0.000177037 0.000059763 -0.000003829 -0.000023207 -0.000040008 -0.000034096 -0.000024664 -0.000029570 -0.000011302 0.000139060 0.000073450 0.000001048 -0.000002188 0.000001062 -0.000000792 -0.000024544 0.000001953 0.000025447 0.000006041 0.000015523 0.000022293 -0.000005876 -0.000008894 0.000002834 -0.000023033 0.000014629 0.000008460 -0.000009371 -0.000011613 -0.000006274 0.000010721 0.000006919 0.000004883 0.000000091 -0.000009784 0.000003347 -0.000012713 -0.000009777 0.000003699 -0.000001002 0.000013766 -0.000007734 0.000012484 -0.000000249 0.000002184 -0.000014146 -0.000005356 0.000011278 0.000014761 0.000010255 0.000011180 0.000015343 -0.000003877 -0.000012645 327.1226999999998 AuxInfo=1/0/N:15,13,14,8,9,16,17,21,22,11,12,18,19,6,20,23,7,10,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:37ClClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s6;s6;s4;s7;s7;s8;s9;s13s14;s11;s12;s10;s10;s1s16s17;s18;s19;s2s21s22;s3;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292313 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H14Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.1226999999998 0 1 AuxInfo=1/0/N:15,13,14,8,9,16,17,21,22,11,12,18,19,6,20,23,7,10,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:37ClClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s6;s6;s4;s7;s7;s8;s9;s13s14;s11;s12;s10;s10;s1s16s17;s18;s19;s2s21s22;s3;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1496.inp" -scrdir="/scratch/" chk=000292313-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 000292313 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /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| 0.000221 0.000078 0.091603 0.024526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.2712853937 274 632 274 88 88 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 37 37 37 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 0 0 0 0 327.1226999999998 AuxInfo=1/0/N:15,13,14,8,9,16,17,21,22,11,12,18,19,6,20,23,7,10,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:37ClClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s6;s6;s4;s7;s7;s8;s9;s13s14;s11;s12;s10;s10;s1s16s17;s18;s19;s2s21s22;s3;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.414845 0.000000 6.060623 8.300005 0.000000 7.047840 6.064494 2.359867 0.000000 7.095575 6.958889 1.399181 1.315538 0.000000 8.445005 6.972412 2.421450 2.523830 1.508689 0.000000 4.643833 9.013115 1.419131 2.997108 2.560167 3.811586 0.000000 8.839651 7.872316 2.948437 3.683893 2.547164 1.420611 4.295375 0.000000 9.522033 6.457928 3.598402 3.129909 2.536700 1.419364 4.939313 2.449174 0.000000 8.252819 4.653453 3.689373 1.414223 2.422698 3.038070 4.393504 4.208137 3.189871 0.000000 4.105488 10.425433 2.423125 4.395651 3.779431 4.789659 1.424153 4.991882 5.949257 5.796937 0.000000 4.118519 8.583684 2.506260 2.932078 3.122936 4.590919 1.421660 5.278453 5.593161 4.178781 2.455329 0.000000 10.194830 8.268372 4.301848 4.907160 3.844547 2.459113 5.663297 1.413026 2.827892 5.199235 6.258852 6.680576 0.000000 10.786854 6.940819 4.765722 4.504213 3.833988 2.454394 6.160961 2.823636 1.410361 4.416295 7.040215 6.927951 2.446579 0.000000 11.094955 7.843951 5.053808 5.241871 4.349087 2.840472 6.469895 2.448721 2.450621 5.288929 7.177992 7.398832 1.413520 1.415220 0.000000 2.796319 11.330528 3.728051 5.402551 5.007493 6.137211 2.463488 6.364794 7.279990 6.778273 1.407924 2.841894 7.645189 8.416601 8.581801 0.000000 2.800379 9.662267 3.777355 4.292990 4.528958 5.981485 2.451853 6.589801 6.991387 5.456652 2.820485 1.411626 7.992888 8.322937 8.767054 2.455187 0.000000 8.725499 4.112091 4.747790 2.432074 3.574349 4.205647 5.277543 5.490053 4.014684 1.423879 6.681578 4.830981 6.394994 5.184950 6.270160 7.539081 5.959206 0.000000 9.165988 4.112722 4.390739 2.499260 3.098396 3.239062 5.231147 4.065185 3.400399 1.426194 6.579492 5.132711 4.855014 4.316213 4.966660 7.616498 6.405935 2.450136 0.000000 1.825259 10.969961 4.235660 5.341965 5.290622 6.622121 2.818573 7.037962 7.712148 6.616967 2.425191 2.438473 8.398995 8.966464 9.274794 1.409083 1.406830 7.212283 7.523765 0.000000 9.988596 2.800454 6.065194 3.734800 4.812372 5.204910 6.643217 6.405957 4.807313 2.466488 8.056725 6.156481 7.133445 5.743934 6.849598 8.907886 7.233700 1.410080 2.832512 8.530169 0.000000 10.370209 2.799182 5.789503 3.777775 4.470631 4.463643 6.604112 5.237699 4.315759 2.466186 7.970236 6.391791 5.796354 4.983334 5.687508 8.970325 7.600782 2.829029 1.410478 8.790560 2.458847 0.000000 10.730877 1.827616 6.482139 4.237225 5.152913 5.291066 7.193269 6.280128 4.916964 2.825842 8.604150 6.813502 6.855066 5.637145 6.573774 9.530396 7.950033 2.428693 2.430433 9.224399 1.409182 1.408368 0.000000 6.516511 8.977636 1.022344 3.229285 2.044149 2.450581 2.070737 2.611226 3.621802 4.463648 2.520820 3.380228 3.831029 4.573752 4.663036 3.926617 4.522477 5.551339 5.035803 4.723752 6.832725 6.421753 7.184156 0.000000 8.235694 8.444401 2.764199 3.905668 2.761833 2.185286 3.911008 1.096987 3.444985 4.607534 4.453815 4.942691 2.175638 3.920255 3.439905 5.766635 6.148847 5.968853 4.454954 6.483300 6.950451 5.701536 6.818122 2.401407 0.000000 9.477330 5.973481 3.884320 2.925662 2.737938 2.178651 5.070993 3.440994 1.094648 2.818481 6.182144 5.514220 3.922540 2.176402 3.442596 7.428017 6.881777 3.289403 3.347996 7.712384 4.080898 4.138392 4.431834 4.099309 4.349931 0.000000 4.961172 10.914517 2.635834 4.903319 4.028452 4.725433 2.191055 4.700863 5.877891 6.284241 1.097641 3.452788 5.826914 6.805537 6.788183 2.164855 3.918100 7.252723 6.969841 3.417486 8.616011 8.378411 9.093258 2.282376 4.148398 6.250505 0.000000 4.985960 7.543735 2.748975 2.215872 2.838809 4.341293 2.170677 5.210476 5.199427 3.277977 3.438809 1.090669 6.589450 6.577772 7.178397 3.932363 2.185661 3.832178 4.291882 3.434835 5.118643 5.466602 5.796633 3.749916 5.022575 4.998135 4.348301 0.000000 10.647280 9.102558 4.995616 5.820135 4.721658 3.449450 6.272276 2.176214 3.923345 6.148207 6.704754 7.353415 1.095505 3.440991 2.179954 8.054548 8.600634 7.398064 5.695502 8.895084 8.115411 6.602289 7.747418 4.426778 2.500348 5.017989 6.168935 7.350180 0.000000 11.636741 6.863681 5.693763 5.211762 4.707236 3.443966 7.055829 3.918832 2.171917 4.947110 7.961302 7.749933 3.440004 1.095202 2.180503 9.319496 9.140210 5.466906 4.871453 9.829231 5.843249 5.302312 5.752151 5.537226 5.015437 2.501573 7.744099 7.333223 4.347811 0.000000 12.140649 8.413524 6.119433 6.318558 5.444533 3.935925 7.531260 3.441850 3.442673 6.285034 8.177595 8.487762 2.179984 2.181598 1.095454 9.583991 9.850052 7.207718 5.868045 10.325188 7.671520 6.436756 7.305602 5.668747 4.344407 4.346901 7.718044 8.273113 2.513023 2.513561 0.000000 2.927796 12.400225 4.600312 6.437133 5.942097 6.957329 3.456105 7.053162 8.106382 7.825239 2.177915 3.935469 8.255465 9.165441 9.236428 1.093588 3.445296 8.605008 8.633573 2.179660 9.980959 10.002681 10.594737 4.614899 6.404394 8.309956 2.496351 5.025933 8.569102 10.076770 10.192107 0.000000 2.930358 9.583334 4.673745 4.735699 5.221636 6.716435 3.443469 7.413311 7.647004 5.714270 3.914470 2.174394 8.822629 9.016359 9.543017 3.444015 1.094004 6.028017 6.673933 2.174834 7.199396 7.742057 7.962722 5.498845 7.008767 7.434389 5.012067 2.521536 9.465370 9.785360 10.635255 4.345602 0.000000 8.241893 4.978156 4.742299 2.629273 3.771438 4.594809 5.088351 5.954654 4.416834 2.173186 6.437642 4.546592 6.931030 5.664593 6.811803 7.193230 5.563439 1.094487 3.437861 6.801919 2.177886 3.923291 3.425888 5.567303 6.406952 3.571767 7.065361 3.597389 7.958957 5.919309 7.774954 8.246589 5.588962 0.000000 9.062310 4.969212 4.106737 2.754918 2.951973 2.911233 5.020016 3.384913 3.396549 2.186443 6.265818 5.113420 4.178720 4.190215 4.533591 7.352252 6.395805 3.444555 1.094818 7.389738 3.927176 2.170035 3.422012 4.637135 3.636147 3.679335 6.559404 4.435623 4.896216 4.920871 5.432713 8.315390 6.776554 4.344140 0.000000 10.499944 2.930025 6.922407 4.611141 5.722701 6.152805 7.415071 7.406488 5.650481 3.459095 8.812291 6.835639 8.111119 6.549761 7.737431 9.591261 7.813573 2.180550 3.926514 9.131741 1.094039 3.447692 2.178455 7.701111 7.978204 4.807863 9.410202 5.792258 9.117073 6.521251 8.523019 10.664049 7.681154 2.518736 5.021132 0.000000 11.133261 2.927311 6.492350 4.672857 5.210691 5.020870 7.352946 5.552691 4.902245 3.458945 8.672121 7.206449 5.938218 5.340270 5.844365 9.693074 8.405700 3.922967 2.179701 9.557231 3.447458 1.094060 2.177199 7.049376 5.977781 4.897105 9.023416 6.328325 6.617258 5.649693 6.472943 10.699550 8.561681 5.017144 2.504351 4.347095 0.000000 C19H14Cl2N2 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 0 327.1226999999998 AuxInfo=1/0/N:15,13,14,8,9,16,17,21,22,11,12,18,19,6,20,23,7,10,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:37ClClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s6;s6;s4;s7;s7;s8;s9;s13s14;s11;s12;s10;s10;s1s16s17;s18;s19;s2s21s22;s3;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2913306 0.1006615 0.0776598 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= 15225 NPrTT= 76768 LenC2= 12489 LenP2D= 38967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.25D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1760.41115767342 -1760.45617856878 -0.045020895360 -1760.64272342833 -0.186544859554 -1759.68067971470 0.962043713634 -1760.61847062293 -0.937790908230 -1760.74061531247 -0.122144689545 -1760.74270053699 -0.002085224522 -1760.74316233895 -0.000461801954 -1760.74331748844 -0.000155149489 -1760.74341378998 -0.000096301538 -1760.74342020806 -0.000006418085 -1760.74341653846 0.000003669603 -1760.74342185440 -0.000005315945 -1760.74342207414 -0.000000219740 -1760.74342208018 -0.000000006037 -1760.74342208088 -0.000000000703 -1760.74342208089 -0.000000000004 -1760.74342208085 0.000000000033 -1760.74342208 18 1.753826427269e+03 -7.923541703666e+03 2.516700568923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 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= 720000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 9.22D+02 1.58D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.35D+02 1.93D+00. 111 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 9.10D-01 1.53D-01. 111 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.22D-03 3.42D-03. 94 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.73D-07 3.18D-05. 19 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.56D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.64D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.18D-15 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.689 -4.932 260.374 6.311 -21.791 138.088 671.855 -28.679 492.385 20.374 -71.388 271.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5107.900S 2018-04-10T05:06:12.000+02:00 -100.70096 -100.69614 -14.05547 -13.99827 -10.00243 -9.96785 -9.96584 -9.95988 -9.94906 -9.94285 -9.93261 -9.92981 -9.92901 -9.92848 -9.92734 -9.92687 -9.92655 -9.92208 -9.91795 -9.91769 -9.91320 -9.91251 -9.91090 -9.17998 -9.17517 -7.00571 -7.00085 -6.99200 -6.99173 -6.98720 -6.98695 -0.91238 -0.84748 -0.80894 -0.80063 -0.79719 -0.76197 -0.74850 -0.71246 -0.69771 -0.69539 -0.68660 -0.67735 -0.66037 -0.60164 -0.58183 -0.57045 -0.56273 -0.55811 -0.55055 -0.52055 -0.50917 -0.48913 -0.47482 -0.44775 -0.43823 -0.43006 -0.42849 -0.42193 -0.41451 -0.41008 -0.40032 -0.39789 -0.39562 -0.39058 -0.38524 -0.37857 -0.35612 -0.35090 -0.34374 -0.33907 -0.33677 -0.33431 -0.32611 -0.32343 -0.32031 -0.30232 -0.28897 -0.26757 -0.26295 -0.25744 -0.25103 -0.24965 -0.24248 -0.23628 -0.22972 -0.20176 -0.18374 -0.08581 -0.06224 -0.05313 -0.05067 -0.04387 -0.03266 -0.01327 -0.00885 0.00243 0.04745 0.07239 0.07907 0.09112 0.09395 0.09785 0.10431 0.11407 0.11996 0.12255 0.12988 0.13916 0.14308 0.14411 0.14713 0.14913 0.15647 0.16129 0.16639 0.17191 0.18874 0.19327 0.20849 0.21057 0.21737 0.22439 0.23885 0.24118 0.25304 0.25747 0.25937 0.26413 0.27857 0.28080 0.28528 0.29005 0.29414 0.30145 0.30820 0.31702 0.31864 0.32601 0.33078 0.33287 0.33628 0.34035 0.34246 0.34779 0.34970 0.35034 0.35625 0.36089 0.36460 0.36978 0.37466 0.37925 0.38165 0.38768 0.39082 0.39540 0.40223 0.40642 0.41131 0.41272 0.41572 0.42209 0.42507 0.43159 0.43338 0.43668 0.44599 0.45875 0.46296 0.46788 0.46824 0.48211 0.50598 0.51087 0.52143 0.52344 0.53618 0.55054 0.56612 0.58431 0.59982 0.60458 0.60651 0.61178 0.61652 0.61983 0.62539 0.63261 0.64282 0.64737 0.67239 0.67685 0.68370 0.68999 0.69050 0.70252 0.71771 0.72280 0.73508 0.75472 0.77200 0.78171 0.79293 0.81620 0.85462 0.86200 0.88083 0.88713 0.89992 0.91065 0.91893 0.94456 0.94695 0.96036 0.96461 0.97370 0.98161 0.99003 1.01776 1.02153 1.03126 1.05465 1.06102 1.09243 1.10014 1.11360 1.14577 1.16556 1.17372 1.18296 1.20037 1.21012 1.25284 1.27670 1.31970 1.34803 1.37685 1.43917 1.46699 1.48272 1.48484 1.55979 5.87681 5.88159 5.90842 5.91141 5.91174 5.91702 8.80696 8.81078 22.25009 22.29540 22.32538 22.50010 22.51778 22.52196 22.53469 22.55963 22.56780 22.58437 22.61352 22.62054 22.64410 22.65704 22.68098 22.68816 22.75578 22.76230 22.76809 31.49707 31.59281 217.70812 217.71231 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 Cl Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.063927 -0.070141 -0.465567 -0.129521 0.057298 0.235406 0.441383 -0.412318 -0.333372 0.289918 -0.443685 -0.304110 -0.221729 -0.226349 -0.228731 -0.185776 -0.210710 -0.392733 -0.325488 -0.118070 -0.192819 -0.195711 -0.125092 0.323550 0.258660 0.264910 0.225697 0.321367 0.233517 0.236625 0.236420 0.254509 0.254075 0.256829 0.251222 0.252879 0.251586 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 Cl N N C C C C C C C C C C C C C C C C C C C -0.063927 -0.070141 -0.142017 -0.129521 0.057298 0.235406 0.441383 -0.153658 -0.068462 0.289918 -0.217988 0.017257 0.011788 0.010276 0.007689 0.068733 0.043365 -0.135904 -0.074267 -0.118070 0.060060 0.055874 -0.125092 0.00000 1.03342040e-01 2.25936042e+00 9.36293139e-02 3.97688802e+02 -4.93215527e+00 2.60373584e+02 6.31082130e+00 -2.17914007e+01 1.38087826e+02 -5.3891 -3.7951 -0.0010 0.0013 0.0013 5.7344 25.3620 28.9688 36.7514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3121 28.9222 36.7064 45.0436 53.5385 59.0599 86.7577 105.4395 134.7737 165.0043 188.3433 215.7944 236.0235 251.6879 298.0573 305.3728 338.8975 376.1161 386.7894 403.4277 408.5859 412.6546 414.3191 462.9762 499.6701 512.3151 536.8401 581.6029 612.7162 616.3717 623.8099 625.2938 648.3968 666.9218 687.3236 702.5602 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