Gaussian 09 GINC-KIMIK2033 CBGUSER 000190299 EM64L-G09RevD.01 23-Oct-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 261.0398999999998 0 1 AuxInfo=1/0/N:8,9,7,10,13,14,17,12,16,15,11,6,2,1,5,3,4/E:(1,2)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32ClClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s7;s4s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s7;s8;s8;s8;s9;s9;s9;s5;s10;s10;s3;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1651.inp" -scrdir="/scratch/" chk=000190299.chk nprocshared=4 mem=7GB #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 000190299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 15 16 10 29 11 6 11 26 7 8 9 10 18 19 20 21 22 23 24 25 27 28 12 13 14 16 30 15 31 17 17 32 1.7203 1.7214 1.4376 0.9756 1.22 1.5072 1.3898 1.018 1.5505 1.5341 1.5378 1.5265 1.1164 1.1057 1.0961 1.094 1.1035 1.0937 1.1019 1.0948 1.1059 1.1064 1.5093 1.3998 1.3996 1.3979 1.0912 1.3982 1.0927 1.3976 1.3973 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 11 5 5 5 7 7 8 6 6 6 10 10 18 6 6 6 20 20 21 6 6 6 23 23 24 3 3 3 7 7 27 4 4 5 11 11 13 12 12 16 12 12 15 1 1 14 2 2 13 15 15 16 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 11 26 26 7 8 9 8 9 9 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 27 28 27 28 28 5 12 12 13 14 14 16 30 30 15 31 31 14 17 17 13 17 17 16 32 32 110.7023 123.1402 116.6635 120.1786 109.5087 107.4713 108.563 111.422 109.4265 110.385 115.0301 108.2356 108.8126 108.7688 110.1458 105.3941 110.7544 112.7478 111.6185 106.8977 106.0202 108.4672 111.6514 111.2205 111.8093 107.3965 107.5048 107.0076 112.6402 108.1926 102.3274 111.0429 112.9439 109.2672 123.1926 122.5272 114.2767 120.286 118.671 121.0198 118.5219 120.9238 120.5485 118.5588 120.6229 120.8114 119.0081 118.8598 122.1321 118.9449 118.8679 122.187 117.5773 121.2032 121.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 11 11 11 26 26 26 6 6 26 26 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 4 4 5 5 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 1 1 14 14 2 2 13 13 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 7 27 28 7 8 9 7 8 9 4 12 4 12 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 27 28 3 27 28 3 27 28 13 14 13 14 16 30 16 30 15 31 15 31 2 17 2 17 1 17 1 17 16 32 16 32 15 32 15 32 56.206 -66.9273 177.773 59.1985 -179.6213 -60.2208 -119.2734 1.9068 121.3073 -1.6167 179.0512 176.8035 -2.5285 58.7296 -63.1221 -177.1706 -60.0311 178.1172 64.0687 177.616 55.7643 -58.2842 174.5376 54.8056 -67.5813 -65.4908 174.7772 52.3903 56.3083 -63.4237 174.1894 -179.7716 60.2806 -59.2797 60.7577 -59.1902 -178.7505 -62.2131 177.839 58.2787 72.6646 -165.8075 -42.6607 -165.7725 -44.2446 78.9022 -50.7293 70.7986 -166.0546 118.5518 -59.7138 -62.1111 119.6232 -178.6164 0.5135 -0.3921 178.7379 178.8756 -0.1797 0.6232 -178.4321 -179.9575 -0.1126 0.9092 -179.2459 179.6487 -0.3653 -1.2979 178.6881 179.8699 0.1445 -0.1161 -179.8415 -179.7944 -0.069 0.3606 -179.9141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8531 LenP2D= 27225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00279 0.00315 0.00418 0.00512 0.00638 0.00826 0.01093 0.01785 0.02087 0.02099 0.02109 0.02113 0.02118 0.02122 0.02123 0.02175 0.02307 0.03514 0.04581 0.04691 0.04814 0.04907 0.05450 0.05510 0.05651 0.05686 0.05822 0.06128 0.06554 0.09085 0.11922 0.12533 0.13983 0.14508 0.15377 0.15516 0.15806 0.15969 0.15993 0.15999 0.16001 0.16012 0.16069 0.16126 0.16255 0.17500 0.18733 0.22025 0.22605 0.22902 0.23499 0.23963 0.24926 0.25009 0.25328 0.25802 0.26873 0.28283 0.28851 0.29186 0.29997 0.31470 0.31836 0.31978 0.32953 0.33048 0.33089 0.33380 0.33505 0.33600 0.34117 0.34212 0.34322 0.34405 0.34519 0.34559 0.34680 0.34817 0.40413 0.41988 0.42101 0.44690 0.45235 0.45811 0.45967 0.47072 0.48716 0.52225 0.89604 RFO step: Lambda=-3.63750874D-07. 1 2 3 0.00168026 0.00000201 0.00000000 0.00000168 0.00000015 0.00000015 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 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 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 3.43784 3.44213 2.79371 1.87201 2.40731 2.83166 2.60706 1.93147 2.95625 2.92621 2.93170 2.90665 2.09084 2.09737 2.08662 2.09135 2.08580 2.08900 2.08278 2.08792 2.09816 2.08299 2.86715 2.68108 2.67789 2.65911 2.06746 2.65270 2.06619 2.66520 2.66093 2.06466 1.89437 2.18386 2.02712 2.06702 1.92619 1.85313 1.90953 1.95574 1.90391 1.91461 2.03800 1.87694 1.88116 1.87134 1.91901 1.87050 1.91537 1.92752 1.94075 1.87613 1.88153 1.92085 1.91522 1.93439 1.92853 1.89631 1.88951 1.89898 2.00125 1.92000 1.81783 1.90485 1.93146 1.88405 2.15463 2.10364 2.02485 2.15024 2.03741 2.09509 2.07326 2.12605 2.08296 2.07786 2.07264 2.13260 2.08129 2.06508 2.13681 2.07475 2.06940 2.13899 2.04415 2.12020 2.11879 1.07381 -1.08073 -3.09608 1.05441 -3.10560 -1.04062 -1.97571 0.14745 2.21244 -0.05567 3.09788 2.97212 -0.15751 0.85943 -1.24329 3.02843 -1.20179 2.97867 0.96720 2.95785 0.85512 -1.15635 3.12383 1.05854 -1.07921 -1.05519 -3.12048 1.02495 1.06221 -1.00308 -3.14083 3.13293 1.03852 -1.06795 1.02430 -1.07011 3.10661 -1.12399 3.06479 0.95832 1.16359 -2.95697 -0.88607 -3.01391 -0.85128 1.21963 -0.98602 1.17661 -3.03567 2.74337 -0.36627 -0.40980 2.76374 -3.12726 -0.03189 -0.01863 3.07674 3.13302 0.00568 0.02231 -3.10502 3.13347 0.00257 0.03694 -3.09396 3.13350 -0.01014 -0.02287 3.11668 3.13406 0.00291 -0.00551 -3.13665 -3.12157 0.00958 0.00936 3.14051 0.00006 0.00006 0.00003 -0.00004 0.00013 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00006 0.00003 0.00001 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00001 -0.00003 0.00000 0.00001 -0.00012 0.00002 -0.00005 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00006 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00006 -0.00006 0.00000 -0.00011 0.00005 0.00006 -0.00004 -0.00003 0.00007 -0.00006 0.00004 0.00002 -0.00002 -0.00005 0.00006 -0.00003 0.00000 0.00003 -0.00006 0.00001 0.00004 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00020 0.00021 0.00006 -0.00004 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00009 0.00012 -0.00005 -0.00008 -0.00004 -0.00002 -0.00004 -0.00001 0.00003 -0.00005 0.00011 -0.00006 -0.00005 0.00008 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00008 0.00004 0.00013 -0.00005 -0.00001 -0.00003 0.00006 0.00009 0.00002 -0.00017 0.00002 0.00007 0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00002 -0.00005 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0.00005 0.00019 0.00341 0.00300 0.00312 0.00014 -0.00012 -0.00007 -0.00044 -0.00069 -0.00064 -0.00092 -0.00058 -0.00029 0.00005 -0.00194 -0.00196 -0.00220 -0.00184 -0.00186 -0.00210 -0.00185 -0.00187 -0.00211 -0.00071 -0.00057 -0.00105 -0.00084 -0.00070 -0.00118 -0.00075 -0.00060 -0.00108 0.00015 0.00010 0.00003 0.00007 0.00001 -0.00005 0.00022 0.00016 0.00010 -0.00106 -0.00072 -0.00073 -0.00106 -0.00071 -0.00072 -0.00084 -0.00050 -0.00051 0.00194 0.00037 0.00161 0.00004 -0.00056 -0.00066 0.00106 0.00095 0.00048 0.00123 -0.00103 -0.00027 0.00001 -0.00033 0.00013 -0.00021 0.00002 0.00026 -0.00076 -0.00052 0.00069 0.00000 0.00045 -0.00024 -0.00076 -0.00007 -0.00042 0.00027 3.43820 3.44250 2.79384 1.87200 2.40757 2.83157 2.60691 1.93150 2.95620 2.92631 2.93196 2.90678 2.09085 2.09727 2.08651 2.09133 2.08563 2.08888 2.08273 2.08784 2.09815 2.08301 2.86678 2.68112 2.67777 2.65910 2.06742 2.65258 2.06608 2.66527 2.66085 2.06458 1.89465 2.18390 2.02752 2.06663 1.92617 1.85318 1.90952 1.95551 1.90409 1.91463 2.03778 1.87700 1.88117 1.87143 1.91894 1.87068 1.91513 1.92754 1.94072 1.87612 1.88140 1.92123 1.91529 1.93429 1.92846 1.89637 1.88941 1.89912 2.00123 1.92013 1.81765 1.90510 1.93134 1.88398 2.15487 2.10325 2.02499 2.14984 2.03759 2.09536 2.07306 2.12586 2.08335 2.07757 2.07284 2.13268 2.08123 2.06484 2.13712 2.07464 2.06934 2.13916 2.04391 2.12025 2.11898 1.07722 -1.07774 -3.09296 1.05455 -3.10572 -1.04069 -1.97615 0.14676 2.21180 -0.05660 3.09730 2.97183 -0.15746 0.85749 -1.24525 3.02623 -1.20363 2.97681 0.96510 2.95600 0.85326 -1.15845 3.12312 1.05798 -1.08026 -1.05603 -3.12117 1.02378 1.06147 -1.00368 3.14127 3.13309 1.03862 -1.06792 1.02437 -1.07009 3.10656 -1.12377 3.06495 0.95841 1.16252 -2.95769 -0.88679 -3.01497 -0.85199 1.21890 -0.98687 1.17611 -3.03618 2.74531 -0.36589 -0.40819 2.76379 -3.12782 -0.03256 -0.01758 3.07768 3.13349 0.00691 0.02128 -3.10529 3.13348 0.00224 0.03707 -3.09417 3.13352 -0.00988 -0.02362 3.11616 3.13475 0.00291 -0.00505 -3.13689 -3.12233 0.00951 0.00894 3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000030 0.009350 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.689405e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 15 16 10 29 11 6 11 26 7 8 9 10 18 19 20 21 22 23 24 25 27 28 12 13 14 16 30 15 31 17 17 32 1.8192 1.8215 1.4784 0.9906 1.2739 1.4985 1.3796 1.0221 1.5644 1.5485 1.5514 1.5381 1.1064 1.1099 1.1042 1.1067 1.1038 1.1055 1.1022 1.1049 1.1103 1.1023 1.5172 1.4188 1.4171 1.4071 1.0941 1.4038 1.0934 1.4104 1.4081 1.0926 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 10 6 6 11 5 5 5 7 7 8 6 6 6 10 10 18 6 6 6 20 20 21 6 6 6 23 23 24 3 3 3 7 7 27 4 4 5 11 11 13 12 12 16 12 12 15 1 1 14 2 2 13 15 15 16 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 11 26 26 7 8 9 8 9 9 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 27 28 27 28 28 5 12 12 13 14 14 16 30 30 15 31 31 14 17 17 13 17 17 16 32 32 108.5395 125.126 116.1452 118.4316 110.3623 106.1767 109.4079 112.0554 109.0858 109.6989 116.769 107.5409 107.7826 107.2198 109.9514 107.172 109.7425 110.4389 111.1966 107.4942 107.8037 110.0565 109.7342 110.8322 110.4967 108.6507 108.2608 108.8037 114.6631 110.0078 104.1542 109.1399 110.6647 107.9484 123.4513 120.5298 116.0154 123.2 116.7352 120.0395 118.7891 121.8135 119.345 119.0525 118.7533 122.189 119.2493 118.3202 122.4304 118.8744 118.5677 122.5551 117.1209 121.4787 121.3976 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 29 29 29 11 11 11 26 26 26 6 6 26 26 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 4 4 5 5 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 1 1 14 14 2 2 13 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 7 27 28 7 8 9 7 8 9 4 12 4 12 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 27 28 3 27 28 3 27 28 13 14 13 14 16 30 16 30 15 31 15 31 2 17 2 17 1 17 1 17 16 32 16 32 15 32 15 61.5249 -61.9215 -177.3922 60.4133 -177.938 -59.6231 -113.2001 8.4485 126.7635 -3.1899 177.4952 170.2901 -9.0248 49.242 -71.2351 173.516 -68.8576 170.6653 55.4164 169.4721 48.995 -66.2538 178.9826 60.6501 -61.8343 -60.4578 -178.7903 58.7254 60.8602 -57.4723 180.0434 179.5039 59.503 -61.1889 58.6882 -61.3127 177.9954 -64.3996 175.5995 54.9076 66.6685 -169.422 -50.7679 -172.6842 -48.7748 69.8794 -56.4949 67.4146 -173.9313 157.1836 -20.9856 -23.48 158.3508 -179.1787 -1.8273 -1.0675 176.2839 179.5086 0.3256 1.2782 -177.9048 179.5344 0.1472 2.1164 -177.2709 179.5362 -0.5811 -1.3102 178.5726 179.5683 0.1669 -0.3154 -179.7168 -178.8529 0.549 0.5361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:8,9,7,10,13,14,17,12,16,15,11,6,2,1,5,3,4/E:(1,2)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32ClClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s7;s4s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s7;s8;s8;s8;s9;s9;s9;s5;s10;s10;s3;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.373239 0.000000 8.132501 8.963471 0.000000 5.600968 6.091226 5.071620 0.000000 6.113451 5.582642 3.809971 2.296974 0.000000 7.471219 6.959989 3.179387 2.891832 1.507171 0.000000 7.539521 8.044282 2.467074 3.020167 2.497283 1.550502 0.000000 8.356894 7.393242 2.953424 4.362234 2.452211 1.534091 2.548528 0.000000 8.254211 7.213307 4.548855 3.039420 2.472259 1.537796 2.520900 2.522248 0.000000 7.126419 8.289974 1.437634 3.793204 3.029778 2.595565 1.526478 3.094874 3.918769 0.000000 5.190954 5.212778 4.723716 1.219959 1.389758 2.548174 3.082707 3.786880 3.064718 3.619075 0.000000 3.986601 3.986650 5.705927 2.397198 2.436054 3.871817 4.466565 4.850884 4.430488 4.686208 1.509336 0.000000 4.509911 2.691927 6.598796 3.457088 3.065751 4.500042 5.434055 5.233863 4.866638 5.754576 2.523568 1.399767 0.000000 2.692127 4.510051 6.094471 3.056058 3.496526 4.858878 5.096476 5.857001 5.566304 5.000608 2.502814 1.399616 2.436697 0.000000 1.720330 3.976164 7.263166 4.379489 4.681827 6.121635 6.454018 6.990812 6.811686 6.267098 3.782917 2.405228 2.789584 1.398238 0.000000 3.975065 1.721351 7.685283 4.661373 4.376345 5.846934 6.719228 6.489322 6.263616 6.873789 3.795830 2.404640 1.397939 2.788707 2.390405 0.000000 2.689568 2.690386 8.005730 5.067325 5.069940 6.569773 7.186081 7.293797 7.139445 7.123674 4.320106 2.811064 2.447021 2.446848 1.397591 1.397349 0.000000 7.142779 7.992491 3.397939 2.326860 2.748772 2.175713 1.116395 3.499005 2.704017 2.161735 2.799848 4.216390 5.311987 4.731345 6.127790 6.577781 6.954962 0.000000 8.624951 9.012896 2.673836 3.899478 3.448708 2.175367 1.105670 2.813450 2.729828 2.171456 4.092752 5.523331 6.431897 6.186994 7.551706 7.750246 8.269075 1.767537 0.000000 9.375095 8.403710 3.163030 5.058861 3.419291 2.178651 2.846149 1.096073 2.744407 3.518014 4.671462 5.850589 6.252505 6.852359 8.031610 7.537598 8.361787 3.834280 2.666701 0.000000 8.505577 6.839593 3.925549 4.760593 2.686812 2.201851 3.516985 1.093991 2.829902 4.074671 4.028517 4.882644 4.964517 6.022375 7.026364 6.163492 7.116881 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74382 1.22404 0.97441 1.00980 1.08918 0.92562 1.79953 1.79490 1.79451 0.22712 0.22779 0.22760 0.88776 0.82545 0.82303 0.86438 0.78985 0.76917 0.74382 1.22404 0.97441 1.00980 1.08884 0.92641 1.79831 1.80028 1.79037 0.22722 0.22742 0.22791 0.87218 0.89318 0.77065 0.84055 0.90276 0.68444 1.13228 0.85957 0.94259 0.88851 0.99512 1.25729 1.21358 0.20782 0.48868 0.44208 1.13242 0.85925 0.96839 0.84840 1.29356 1.04001 1.08357 0.40127 0.33307 0.26348 1.15923 0.83106 0.82320 0.75185 0.96036 1.11099 1.02065 0.15362 0.42041 0.21719 1.17445 0.81403 0.73968 0.44557 0.73680 0.89457 0.89754 -0.01733 -0.06349 -0.02406 1.17427 0.81416 0.72318 0.63710 0.90479 0.87372 0.89635 0.21094 0.06206 0.16826 1.17419 0.81424 0.72216 0.72462 0.91447 0.94585 0.87547 0.24065 0.24539 0.15994 1.17421 0.81424 0.72410 0.70551 0.92800 0.85837 0.94214 0.22094 0.12676 0.24941 1.17439 0.81422 0.74411 0.60922 0.87073 0.86536 0.85827 0.17435 0.09740 0.15067 1.17443 0.81394 0.78755 0.26399 0.90899 0.78475 0.83827 0.07904 0.14440 0.07791 1.17433 0.81383 0.75706 0.43053 0.90535 0.82895 0.88368 -0.07803 0.04086 -0.11395 1.17431 0.81398 0.74708 0.53953 0.89621 0.85408 0.89285 0.07856 0.22772 0.19235 1.17432 0.81395 0.74866 0.55004 0.89534 0.83839 0.90377 0.07080 0.18097 0.21565 1.17438 0.81394 0.75607 0.59537 0.92334 0.81947 0.85551 -0.00175 0.12950 0.03054 1.17438 0.81395 0.75640 0.58948 0.91368 0.86108 0.82290 -0.00573 0.13197 0.02848 1.17432 0.81402 0.74977 0.51349 0.93810 0.83610 0.86469 0.17982 0.11894 0.03174 0.50228 0.23806 0.51317 0.27907 0.51330 0.26626 0.51548 0.27165 0.50410 0.20687 0.51500 0.27087 0.50773 0.22379 0.51417 0.26937 0.49585 0.18067 0.51827 0.27902 0.51484 0.26509 0.49644 0.16998 0.51172 0.20772 0.50955 0.21038 0.50813 0.21078 2.5129 0.0567 1.6638 3.0144 -102.5893 -123.8619 -117.5919 -3.7872 -1.5391 -5.1156 12.0917 -9.1809 -2.9109 -3.7872 -1.5391 -5.1156 208.8367 -78.1093 -35.5485 26.8994 -19.4037 -24.3774 54.4884 -11.8504 -11.4978 -15.0930 -5786.5506 -1275.0350 -1381.0417 151.1637 -38.4473 86.5615 291.8922 24.7332 285.4297 -1348.0863 -1341.3129 -429.8164 93.0607 -16.1389 61.3428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0398999999998 AuxInfo=1/0/N:8,9,7,10,13,14,17,12,16,15,11,6,2,1,5,3,4/E:(1,2)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32ClClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s7;s4s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s7;s8;s8;s8;s9;s9;s9;s5;s10;s10;s3;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553783 0.000000 8.718843 8.085411 0.000000 5.396965 6.462561 4.981006 0.000000 6.469454 5.525109 3.673799 2.337434 0.000000 7.800728 6.913420 3.232159 2.949148 1.498452 0.000000 8.002709 7.964050 2.539517 3.103879 2.514748 1.564378 0.000000 8.872008 7.066594 3.114076 4.422122 2.436400 1.548483 2.581536 0.000000 8.270853 7.516992 4.673565 3.116930 2.489399 1.551389 2.537960 2.534586 0.000000 7.754988 7.873077 1.478367 3.715450 3.010094 2.642086 1.538131 3.252929 3.954292 0.000000 5.278706 5.369050 4.545876 1.273893 1.379595 2.554905 3.136265 3.775853 3.102882 3.548417 0.000000 4.107503 4.108221 5.471067 2.426614 2.457936 3.892576 4.537552 4.843046 4.472128 4.637295 1.517232 0.000000 4.628335 2.788061 5.930672 3.696706 2.941409 4.414892 5.348829 4.971088 5.036420 5.406332 2.583070 1.418765 0.000000 2.788488 4.627281 6.322879 2.839529 3.697615 5.027680 5.377593 6.120938 5.531978 5.337133 2.498916 1.417081 2.456404 0.000000 1.819226 4.085205 7.402515 4.232267 4.865055 6.280881 6.704965 7.234824 6.807958 6.544133 3.795141 2.431175 2.809121 1.403750 0.000000 4.080270 1.821496 7.081787 4.838114 4.332778 5.814982 6.685483 6.316078 6.421924 6.603264 3.851250 2.432247 1.407141 2.805915 2.404692 0.000000 2.780845 2.784532 7.771130 5.094301 5.160901 6.651011 7.305843 7.356671 7.227053 7.131624 4.364209 2.848679 2.468852 2.466388 1.410363 1.408105 0.000000 7.546479 8.180930 3.449876 2.484692 2.825893 2.171352 1.106423 3.508225 2.649033 2.144208 2.955801 4.403245 5.442027 5.022259 6.406727 6.736610 7.185538 0.000000 9.095160 8.923506 2.786723 4.067475 3.452557 2.177072 1.109878 2.762070 2.798144 2.182362 4.179685 5.609349 6.361897 6.471467 7.806995 7.721509 8.392065 1.783566 0.000000 9.857561 8.145195 3.385072 5.126000 3.407742 2.184532 2.826828 1.104193 2.776736 3.636939 4.672960 5.856505 6.053370 7.092663 8.260073 7.409257 8.435948 3.771187 2.551387 0.000000 8.972675 6.570090 4.106694 4.786952 2.686520 2.195324 3.542104 1.106693 2.760628 4.252423 4.002173 4.872009 4.738168 6.243067 7.249437 6.033540 7.198920 4.342251 3.776277 1.782892 0.000000 8.822559 6.923497 2.399721 4.811852 2.706543 2.202732 2.835180 1.103756 3.507406 2.942580 4.040488 4.929669 4.977194 6.168674 7.199490 6.234949 7.264819 3.865237 3.100809 1.784043 1.811320 0.000000 9.294700 8.562747 4.863962 4.010837 3.448196 2.187919 2.757606 2.807676 1.105452 4.258728 4.129284 5.544168 6.115857 6.569525 7.873244 7.508751 8.320914 2.933170 2.560931 2.595104 3.151200 3.815761 0.000000 7.698123 7.627289 5.182401 2.451067 2.746033 2.199485 2.794834 3.501268 1.102159 4.185663 2.836771 4.222444 5.022199 5.065939 6.382902 6.350090 6.971265 2.446534 3.203907 3.805957 3.760541 4.365862 1.793335 0.000000 8.423304 7.079521 5.374127 3.656885 2.755674 2.197262 3.509469 2.741232 1.104880 4.809709 3.411997 4.542556 4.840146 5.709385 6.865935 6.178629 7.105478 3.694380 3.789428 3.073375 2.503686 3.769643 1.791149 1.794587 0.000000 6.583101 4.878622 3.677856 3.227641 1.022090 2.154013 3.204512 2.453503 3.265413 3.377299 2.071387 2.579878 2.586786 3.918531 4.878808 3.916787 4.918271 3.707381 4.077058 3.545296 2.504244 2.429610 4.167942 3.685285 3.316822 0.000000 8.034438 8.761359 2.131091 4.165635 3.972836 3.567431 2.172207 4.271829 4.688044 1.110296 4.268888 5.342995 6.257913 5.817734 7.028412 7.393133 7.764273 2.393253 2.559399 4.506198 5.303982 3.993189 4.872706 4.758791 5.645496 4.422830 0.000000 6.754627 6.982013 2.048786 3.291404 2.626321 2.849257 2.185744 3.566600 4.216767 1.102268 2.938971 3.775891 4.551154 4.404805 5.538654 5.657001 6.113653 2.552292 3.099815 4.218353 4.396392 3.179099 4.766122 4.338763 4.946805 2.879778 1.789423 0.000000 9.618569 8.966277 0.990624 5.569937 4.325849 3.566223 2.741210 3.301404 4.843772 2.024403 5.255217 6.308838 6.789169 7.180292 8.312394 7.988367 8.706207 3.681830 2.577000 3.238564 4.349684 2.720191 4.807011 5.418165 5.592125 4.412006 2.402308 2.878464 0.000000 5.720957 2.895188 5.697034 4.059630 2.701845 4.037568 5.195082 4.308494 4.655008 5.365495 2.846855 2.201443 1.094052 3.458586 3.901975 2.164693 3.445977 5.466075 6.108300 5.386724 3.901551 4.350036 5.689349 4.860465 4.307382 2.124691 6.334638 4.649721 6.490623 0.000000 2.950451 5.720086 6.343762 2.493440 3.976239 5.100802 5.185027 6.369667 5.516475 5.177615 2.655366 2.166621 3.438050 1.093379 2.191174 3.898913 3.463699 4.634560 6.248088 7.247430 6.632961 6.469146 6.475876 4.892312 5.861900 4.417288 5.475234 4.329819 7.139753 4.354210 0.000000 2.921711 2.925450 8.739331 6.160690 6.232040 7.726293 8.381849 8.377683 8.300450 8.150091 5.456604 3.941249 3.459204 3.457311 2.189090 2.186197 1.092570 8.264676 9.469704 9.466169 8.179274 8.246349 9.397300 8.044026 8.138971 5.934517 8.761365 7.109783 9.690594 4.344517 4.371033 0.000000 0.5026115 0.1799487 0.1535398 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= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8521 LenP2D= 27118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.13838180676 -1590.07286183015 0.065519976615 -1590.35829303501 -0.285431204858 -1588.66004446243 1.698248572577 -1590.37295600949 -1.712911547058 -1590.52908489614 -0.156128886650 -1590.54398164229 -0.014896746148 -1590.54631047907 -0.002328836778 -1590.54677377603 -0.000463296968 -1590.54681924754 -0.000045471504 -1590.54715229682 -0.000333049285 -1590.54715179410 0.000000502724 -1590.54715254553 -0.000000751431 -1590.54715267649 -0.000000130957 -1590.54715273529 -0.000000058802 -1590.54715273813 -0.000000002842 -1590.54715273862 -0.000000000494 -1590.54715273860 0.000000000025 -1590.54715274 18 1.585623091878e+03 -6.580043305202e+03 1.988817132074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.88665726e-01 2.23221660e-02 6.54596972e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021046148 0.028869315 -0.030056484 -0.023995639 -0.016399348 0.036534907 0.005586905 0.020280851 0.018685367 0.016103312 -0.032581994 -0.061006703 0.006083764 -0.003325003 -0.001419712 -0.005205130 -0.002549555 0.000176294 -0.006754485 -0.005427318 -0.012971683 0.001006579 0.010211848 0.003627893 -0.003914909 -0.007513802 -0.005614205 -0.004910142 0.000909451 -0.006848042 -0.011590848 0.031588084 0.057332410 0.010790637 -0.001161687 -0.000231370 0.003424817 -0.002146861 0.004908802 0.001760280 0.001432590 -0.006568666 0.013742201 -0.016137997 0.015513101 0.013000198 0.008660758 -0.019920700 -0.004574670 0.000932254 0.001316011 0.001334735 0.002394650 0.005877726 0.003081511 0.000769355 0.001659085 0.004978567 -0.002977493 -0.001380100 -0.005538479 -0.006242910 0.005036537 -0.001205485 -0.000519592 -0.000596598 0.008287260 0.000489310 0.000404005 -0.000115209 0.001234229 -0.001162059 -0.002732928 -0.000613437 0.007167566 -0.003737513 0.002058256 0.001569445 -0.004117328 -0.002661247 -0.005395674 -0.001361895 -0.005263175 -0.005539291 0.011531445 -0.003470096 -0.002305871 0.000551264 -0.001096238 0.001395251 0.000276025 0.000072358 -0.000335238 -0.000738690 0.000184445 0.000147993 0.061006703 0.013463593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1590.56762113598 -1590.56770494841 -0.000083812435 -1590.56769962207 0.000005326345 -1590.56770598032 -0.000006358252 -1590.56779154911 -0.000085568797 -1590.56779164481 -0.000000095692 -1590.56779157370 0.000000071107 -1590.56779190686 -0.000000333163 -1590.56779196468 -0.000000057820 -1590.56779196510 -0.000000000422 -1590.56779196529 -0.000000000186 -1590.56779196529 0.000000000001 -1590.56779197 12 1.584681618613e+03 -6.541484177852e+03 1.970085287920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -100.720187 -100.716082 -18.763662 -18.743586 -14.038088 -10.015666 -9.992218 -9.989543 -9.964480 -9.951683 -9.946909 -9.946809 -9.945123 -9.935890 -9.902332 -9.895419 -9.887172 -9.199167 -9.195058 -7.025063 -7.020982 -7.011131 -7.010775 -7.007065 -7.006592 -0.956426 -0.927987 -0.858714 -0.840625 -0.804170 -0.771579 -0.738201 -0.706744 -0.686494 -0.671596 -0.631214 -0.610362 -0.574763 -0.564641 -0.549544 -0.520997 -0.496081 -0.465597 -0.459934 -0.448256 -0.425874 -0.417006 -0.412935 -0.406855 -0.404072 -0.387081 -0.380748 -0.374528 -0.365285 -0.356734 -0.349139 -0.344675 -0.342367 -0.334949 -0.326502 -0.322804 -0.313585 -0.305269 -0.288170 -0.287479 -0.279717 -0.276554 -0.248471 -0.238551 -0.230815 -0.220260 -0.213837 -0.093375 -0.068230 -0.047318 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1.365818 1.401259 1.489565 1.651929 1.724380 5.855834 5.866653 5.884428 5.892541 5.898036 5.904176 8.766455 8.837946 22.248524 22.476612 22.483443 22.490631 22.561735 22.596150 22.632908 22.637605 22.643052 22.657763 22.666184 22.753721 31.515781 41.474625 41.570683 217.662508 217.748030 137.016869 137.016871 29.119131 29.117353 22.044905 15.956751 15.956186 15.956259 15.962182 15.953701 15.960013 15.954000 15.953666 15.953318 15.956459 15.955456 15.955824 21.398148 21.398144 20.478960 20.478915 20.497693 20.497715 20.497633 20.497823 2.433971 2.544892 2.059281 1.828807 2.565431 2.295079 1.682009 1.932040 2.112467 1.503509 1.346704 1.612459 1.518781 1.793096 1.721578 1.459875 1.406610 1.397675 1.428023 1.477223 1.334675 1.645575 1.398810 1.691149 1.250644 1.105864 1.150124 1.846132 1.442489 1.576265 1.448037 1.605136 1.219949 1.534871 1.756167 1.246733 1.403183 1.355422 2.156276 2.172965 2.419221 1.904678 1.682280 1.771961 2.037386 2.161505 2.369826 1.667397 1.589343 2.733214 2.236972 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3.017599 4.013681 4.727586 5.203615 16.518646 16.517277 16.537646 16.559982 16.560562 16.530683 34.840589 34.890720 57.408592 57.414573 57.410679 57.404764 57.404860 57.403617 57.396324 57.376209 57.391064 57.390649 57.397596 57.383417 80.072514 105.851964 105.843306 561.885441 561.979438 1.584681618613D+03 PT2448.300S 2017-10-23T13:40:10.000+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 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.002027 -0.002581 -0.427510 -0.223420 -0.448542 0.402241 -0.464830 -0.816988 -0.743687 -0.358720 0.126731 0.357393 -0.416670 -0.391886 -0.096376 -0.086574 -0.221005 0.259663 0.207755 0.220439 0.212870 0.289030 0.214136 0.268476 0.216469 0.323472 0.202712 0.220073 0.333580 0.280558 0.280076 0.281090 0.00000 -10.01567 -9.99222 -9.98954 -9.96448 -9.95168 -9.94691 -9.94681 -9.94512 -9.93589 -9.90233 -9.89542 -9.88717 -9.19917 -9.19506 -7.02506 -7.02098 -7.01113 -7.01077 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74384 1.22401 0.97473 1.01016 1.09069 0.92898 1.79595 1.80133 1.79011 0.22776 0.22785 0.22820 0.83765 0.90061 0.76339 0.82545 0.95228 0.71639 0.74384 1.22401 0.97474 1.01013 1.08999 0.93086 1.80020 1.80259 1.78461 0.22744 0.22776 0.22868 0.89155 0.91665 0.69286 0.90814 0.97642 0.61708 1.13237 0.85949 0.94729 0.90642 1.01918 1.27270 1.14030 0.24622 0.50908 0.40795 1.13251 0.85919 0.96970 0.87253 1.29285 1.04025 1.04544 0.43302 0.37636 0.25814 1.15919 0.83105 0.82061 0.76412 0.97093 1.12434 1.00343 0.16406 0.43185 0.18283 1.17448 0.81403 0.73902 0.45554 0.73435 0.88768 0.89359 -0.00210 -0.04162 -0.02427 1.17430 0.81417 0.72442 0.63424 0.89572 0.86329 0.90612 0.19010 0.04618 0.18793 1.17423 0.81424 0.72234 0.72790 0.91350 0.94239 0.86128 0.24259 0.23947 0.15237 1.17424 0.81426 0.72415 0.71056 0.92292 0.84855 0.94005 0.20734 0.12551 0.24643 1.17443 0.81422 0.74166 0.62624 0.92645 0.85677 0.79273 0.21679 0.10283 0.10071 1.17450 0.81401 0.78719 0.25622 0.89506 0.76154 0.84210 0.07054 0.16112 0.06631 1.17439 0.81385 0.75560 0.48033 0.89463 0.78478 0.91474 -0.04805 0.20268 -0.28076 1.17433 0.81399 0.74733 0.55540 0.89908 0.79702 0.93250 0.07049 0.22630 0.13273 1.17436 0.81397 0.75186 0.56124 0.89089 0.76875 0.96200 0.01985 0.18532 0.21143 1.17450 0.81396 0.75008 0.65305 0.88508 0.82105 0.82904 -0.03114 0.23085 -0.05510 1.17450 0.81394 0.75006 0.64852 0.91758 0.83390 0.78154 -0.02311 0.22827 -0.04188 1.17436 0.81405 0.75338 0.52316 0.94450 0.79377 0.88447 0.18034 0.20328 -0.04844 0.50621 0.24226 0.51188 0.28597 0.51022 0.27092 0.51026 0.27790 0.50549 0.22678 0.51032 0.28040 0.50701 0.22493 0.51018 0.27692 0.49607 0.17987 0.51507 0.28437 0.51607 0.25504 0.49086 0.17584 0.51158 0.23477 0.50363 0.19338 0.50624 0.20776 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.039373 -0.047564 -0.441006 -0.279988 -0.452410 0.369304 -0.436448 -0.790314 -0.714002 -0.352825 0.171401 0.307827 -0.349162 -0.339677 -0.071378 -0.083307 -0.222860 0.251533 0.202156 0.218853 0.211841 0.267732 0.209280 0.268051 0.212899 0.324060 0.200552 0.228882 0.333309 0.253644 0.302993 0.285998 0.00000 1.27265829e+00 -1.35437820e-01 7.39611171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2348 -0.3442 1.8799 3.7572 -101.2486 -122.7411 -120.6448 -1.6632 -0.0925 -5.3426 13.6296 -7.8630 -5.7666 -1.6632 -0.0925 -5.3426 231.1484 -89.5259 -36.8282 37.1698 -12.5156 -13.1609 60.8909 -21.9449 -18.0831 -13.0271 -5887.3313 -941.5069 -1845.2881 312.6676 -114.4108 195.8876 56.9338 -70.4165 58.8667 -1246.9572 -1460.9265 -462.0797 18.2560 -53.7393 93.1265 0 -1590.567792 7.744E-9 6.041E-5 10.1332512,-5.8459224,-4.2873288,-1.2365582,-0.0687403,-3.9721169 C01 [X(C12H15Cl2N1O2)] 1.2726583 -0.1354378 0.7396112 @ -0.000039751 0.000021551 -0.000044254 -0.000014990 0.000015543 0.000060353 0.000041372 -0.000069869 0.000034163 -0.000009611 -0.000012793 -0.000140590 0.000036716 0.000008828 -0.000002797 -0.000039329 0.000028244 -0.000030203 0.000018504 -0.000045450 0.000019935 -0.000020633 0.000037409 0.000071552 0.000023398 -0.000085654 0.000002601 0.000009760 0.000009912 -0.000057362 -0.000052350 0.000067600 0.000272464 -0.000050742 -0.000121955 -0.000170474 0.000033958 0.000029950 0.000160495 0.000069594 0.000081083 -0.000064716 0.000156998 -0.000059942 0.000086061 0.000051167 -0.000003035 -0.000165128 -0.000148189 0.000006229 0.000057290 -0.000005601 -0.000021007 0.000000007 -0.000026500 0.000025157 -0.000001487 -0.000031056 0.000020143 -0.000009482 0.000018559 0.000002194 -0.000017093 0.000039575 -0.000038235 -0.000029463 -0.000051085 -0.000004961 0.000010609 0.000010182 0.000003030 0.000011870 0.000021568 0.000020513 -0.000009417 -0.000047268 0.000011742 -0.000012971 0.000002383 -0.000000095 0.000003528 -0.000001796 0.000014341 -0.000001616 -0.000029590 0.000065104 -0.000004229 0.000032453 0.000010624 -0.000041766 -0.000030751 -0.000020447 0.000030971 0.000033054 0.000004247 -0.000018852 261.0398999999998 AuxInfo=1/0/N:8,9,7,10,13,14,17,12,16,15,11,6,2,1,5,3,4/E:(1,2)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32ClClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s7;s4s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s7;s8;s8;s8;s9;s9;s9;s5;s10;s10;s3;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000190299 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:8,9,7,10,13,14,17,12,16,15,11,6,2,1,5,3,4/E:(1,2)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32ClClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s7;s4s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s7;s8;s8;s8;s9;s9;s9;s5;s10;s10;s3;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4559.inp" -scrdir="/scratch/" chk=000190299-Freq.chk nprocshared=4 mem=7GB #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 000190299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000286 0.000079 0.070502 0.022376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.732305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.1494211285 216 492 216 72 72 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 32 32 32 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 0 261.0398999999998 AuxInfo=1/0/N:8,9,7,10,13,14,17,12,16,15,11,6,2,1,5,3,4/E:(1,2)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32ClClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s7;s4s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s7;s8;s8;s8;s9;s9;s9;s5;s10;s10;s3;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553784 0.000000 8.718843 8.085412 0.000000 5.396964 6.462561 4.981006 0.000000 6.469455 5.525110 3.673798 2.337435 0.000000 7.800728 6.913421 3.232159 2.949149 1.498452 0.000000 8.002709 7.964051 2.539516 3.103880 2.514748 1.564379 0.000000 8.872008 7.066594 3.114076 4.422122 2.436400 1.548483 2.581536 0.000000 8.270853 7.516993 4.673565 3.116930 2.489399 1.551389 2.537960 2.534586 0.000000 7.754987 7.873077 1.478366 3.715450 3.010094 2.642087 1.538131 3.252930 3.954293 0.000000 5.278706 5.369051 4.545876 1.273893 1.379595 2.554905 3.136265 3.775853 3.102882 3.548417 0.000000 4.107503 4.108222 5.471066 2.426614 2.457937 3.892577 4.537552 4.843046 4.472128 4.637295 1.517232 0.000000 4.628335 2.788062 5.930672 3.696707 2.941409 4.414893 5.348830 4.971088 5.036421 5.406332 2.583070 1.418766 0.000000 2.788488 4.627282 6.322879 2.839529 3.697616 5.027680 5.377593 6.120938 5.531979 5.337133 2.498916 1.417081 2.456404 0.000000 1.819226 4.085206 7.402515 4.232267 4.865055 6.280881 6.704965 7.234824 6.807958 6.544133 3.795141 2.431175 2.809120 1.403750 0.000000 4.080270 1.821496 7.081788 4.838115 4.332779 5.814983 6.685484 6.316078 6.421924 6.603265 3.851251 2.432247 1.407141 2.805915 2.404692 0.000000 2.780845 2.784533 7.771130 5.094301 5.160901 6.651012 7.305844 7.356672 7.227054 7.131624 4.364209 2.848680 2.468852 2.466389 1.410363 1.408105 0.000000 7.546478 8.180930 3.449875 2.484692 2.825892 2.171352 1.106423 3.508225 2.649033 2.144208 2.955800 4.403244 5.442027 5.022259 6.406727 6.736610 7.185537 0.000000 9.095160 8.923507 2.786723 4.067475 3.452557 2.177072 1.109878 2.762071 2.798144 2.182363 4.179685 5.609349 6.361897 6.471467 7.806995 7.721510 8.392065 1.783566 0.000000 9.857561 8.145196 3.385071 5.126001 3.407742 2.184531 2.826828 1.104193 2.776736 3.636939 4.672960 5.856505 6.053370 7.092663 8.260073 7.409258 8.435949 3.771187 2.551388 0.000000 8.972675 6.570090 4.106694 4.786953 2.686519 2.195323 3.542104 1.106693 2.760628 4.252423 4.002173 4.872009 4.738168 6.243067 7.249437 6.033540 7.198920 4.342251 3.776278 1.782892 0.000000 8.822558 6.923497 2.399721 4.811852 2.706542 2.202732 2.835180 1.103757 3.507406 2.942580 4.040488 4.929668 4.977194 6.168674 7.199489 6.234949 7.264819 3.865236 3.100809 1.784043 1.811320 0.000000 9.294700 8.562747 4.863961 4.010837 3.448196 2.187918 2.757606 2.807675 1.105452 4.258728 4.129283 5.544168 6.115857 6.569525 7.873243 7.508751 8.320914 2.933170 2.560931 2.595104 3.151201 3.815761 0.000000 7.698122 7.627289 5.182401 2.451067 2.746033 2.199485 2.794834 3.501268 1.102159 4.185663 2.836771 4.222444 5.022200 5.065939 6.382902 6.350091 6.971265 2.446534 3.203907 3.805957 3.760542 4.365862 1.793335 0.000000 8.423304 7.079521 5.374126 3.656886 2.755673 2.197262 3.509469 2.741231 1.104880 4.809709 3.411997 4.542556 4.840146 5.709385 6.865934 6.178629 7.105478 3.694381 3.789428 3.073375 2.503686 3.769643 1.791149 1.794587 0.000000 6.583101 4.878623 3.677856 3.227641 1.022090 2.154013 3.204513 2.453503 3.265413 3.377299 2.071387 2.579878 2.586786 3.918531 4.878808 3.916787 4.918271 3.707380 4.077059 3.545296 2.504244 2.429609 4.167942 3.685285 3.316822 0.000000 8.034437 8.761360 2.131091 4.165634 3.972836 3.567431 2.172207 4.271830 4.688044 1.110297 4.268888 5.342995 6.257913 5.817733 7.028412 7.393133 7.764273 2.393252 2.559399 4.506198 5.303982 3.993189 4.872706 4.758791 5.645496 4.422830 0.000000 6.754627 6.982014 2.048786 3.291404 2.626320 2.849257 2.185744 3.566600 4.216767 1.102269 2.938971 3.775891 4.551153 4.404805 5.538654 5.657001 6.113653 2.552291 3.099815 4.218353 4.396391 3.179098 4.766122 4.338762 4.946805 2.879778 1.789423 0.000000 9.618568 8.966277 0.990623 5.569937 4.325848 3.566223 2.741209 3.301404 4.843771 2.024402 5.255217 6.308838 6.789169 7.180291 8.312393 7.988367 8.706207 3.681829 2.576999 3.238564 4.349684 2.720191 4.807011 5.418165 5.592125 4.412006 2.402307 2.878464 0.000000 5.720957 2.895189 5.697034 4.059631 2.701845 4.037568 5.195083 4.308494 4.655008 5.365495 2.846855 2.201444 1.094052 3.458586 3.901975 2.164694 3.445978 5.466075 6.108301 5.386724 3.901551 4.350035 5.689348 4.860465 4.307382 2.124690 6.334638 4.649721 6.490623 0.000000 2.950450 5.720086 6.343762 2.493440 3.976240 5.100803 5.185028 6.369667 5.516476 5.177616 2.655367 2.166621 3.438051 1.093379 2.191173 3.898914 3.463699 4.634559 6.248088 7.247431 6.632962 6.469146 6.475876 4.892313 5.861900 4.417289 5.475234 4.329819 7.139752 4.354210 0.000000 2.921711 2.925451 8.739331 6.160690 6.232040 7.726293 8.381849 8.377683 8.300450 8.150091 5.456604 3.941249 3.459204 3.457311 2.189090 2.186196 1.092569 8.264675 9.469705 9.466169 8.179274 8.246348 9.397300 8.044026 8.138970 5.934517 8.761365 7.109783 9.690594 4.344517 4.371032 0.000000 C12H15Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:8,9,7,10,13,14,17,12,16,15,11,6,2,1,5,3,4/E:(1,2)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:32ClClOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s7;s4s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s7;s8;s8;s8;s9;s9;s9;s5;s10;s10;s3;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5026115 0.1799487 0.1535398 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= 9870 NPrTT= 48605 LenC2= 8521 LenP2D= 27118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.18134366220 -1589.57610686768 0.605236794519 -1590.17601497254 -0.599908104859 -1590.50432198208 -0.328307009543 -1590.52952411953 -0.025202137455 -1590.56398990026 -0.034465780725 -1590.56691232906 -0.002922428800 -1590.56739889260 -0.000486563536 -1590.56748560502 -0.000086712427 -1590.56749446784 -0.000008862820 -1590.56775989538 -0.000265427539 -1590.56775780390 0.000002091486 -1590.56776056746 -0.000002763561 -1590.56776056590 0.000000001558 -1590.56776068249 -0.000000116591 -1590.56776069003 -0.000000007542 -1590.56776069063 -0.000000000598 -1590.56776069069 -0.000000000060 -1590.56776069065 0.000000000037 -1590.56776069 19 1.584681848036e+03 -6.541484512492e+03 1.970085482637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 3.47D+02 9.06D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 1.16D+02 1.94D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 7.40D-01 2.01D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 8.47D-04 2.78D-03. 65 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.22D-07 4.11D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 1.58D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 3.11D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.048 -6.736 181.234 13.917 4.986 101.871 336.346 -12.446 369.441 31.730 29.308 158.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2088.400S 2017-10-23T13:49:14.000+02:00 -100.72018 -100.71609 -18.76366 -18.74359 -14.03809 -10.01566 -9.99221 -9.98954 -9.96448 -9.95167 -9.94691 -9.94680 -9.94511 -9.93588 -9.90233 -9.89542 -9.88717 -9.19916 -9.19506 -7.02505 -7.02098 -7.01112 -7.01076 -7.00707 -7.00660 -0.95643 -0.92799 -0.85871 -0.84062 -0.80417 -0.77158 -0.73820 -0.70674 -0.68649 -0.67160 -0.63121 -0.61036 -0.57476 -0.56464 -0.54954 -0.52099 -0.49608 -0.46559 -0.45993 -0.44826 -0.42588 -0.41700 -0.41294 -0.40685 -0.40407 -0.38708 -0.38075 -0.37453 -0.36528 -0.35673 -0.34914 -0.34467 -0.34237 -0.33495 -0.32650 -0.32280 -0.31358 -0.30527 -0.28817 -0.28748 -0.27971 -0.27655 -0.24847 -0.23855 -0.23082 -0.22026 -0.21384 -0.09337 -0.06822 -0.04731 -0.01335 -0.00387 0.03275 0.04581 0.07509 0.08861 0.09182 0.10104 0.10776 0.11547 0.11596 0.12615 0.12934 0.13212 0.14366 0.15309 0.15912 0.16382 0.16900 0.17291 0.18056 0.19184 0.19546 0.20374 0.21120 0.22530 0.22989 0.24914 0.25124 0.25796 0.26303 0.26421 0.27653 0.27950 0.29605 0.30216 0.31481 0.32081 0.32473 0.32634 0.33538 0.34015 0.34664 0.34946 0.35910 0.36970 0.37161 0.37806 0.38934 0.39327 0.40084 0.41030 0.42335 0.43280 0.43524 0.45149 0.46799 0.47421 0.48141 0.50207 0.51865 0.52682 0.54169 0.55195 0.57481 0.58868 0.59862 0.60768 0.61722 0.63406 0.65468 0.66635 0.67714 0.68938 0.69517 0.70091 0.74139 0.77228 0.78270 0.79485 0.81533 0.83249 0.84052 0.84724 0.85951 0.88845 0.89152 0.90411 0.94032 0.96050 0.97255 0.97813 1.00015 1.00927 1.02793 1.03097 1.05827 1.09189 1.10770 1.11541 1.12562 1.13597 1.15086 1.17550 1.18198 1.18915 1.19845 1.24705 1.25940 1.27053 1.28848 1.36584 1.40130 1.48962 1.65193 1.72439 5.85581 5.86665 5.88444 5.89253 5.89804 5.90420 8.76646 8.83795 22.24853 22.47662 22.48345 22.49064 22.56174 22.59616 22.63291 22.63761 22.64306 22.65777 22.66619 22.75373 31.51578 41.47462 41.57068 217.66251 217.74803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.039373 -0.047501 -0.440973 -0.280081 -0.452546 0.369399 -0.436409 -0.790218 -0.714143 -0.352962 0.171590 0.307963 -0.349119 -0.339732 -0.071392 -0.083481 -0.222733 0.251519 0.202110 0.218839 0.211842 0.267736 0.209309 0.268037 0.212912 0.324079 0.200563 0.228909 0.333306 0.253623 0.302986 0.285941 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 Cl Cl O O N C C C C C C C C C C C C -0.039373 -0.047501 -0.107667 -0.280081 -0.128467 0.369399 0.017221 -0.091801 -0.023885 0.076510 0.171590 0.307963 -0.095496 -0.036747 -0.071392 -0.083481 0.063208 0.00000 -1.31316550e+00 6.77432380e-01 4.39892046e-02 2.13048333e+02 -6.73597200e+00 1.81233728e+02 1.39172346e+01 4.98645178e+00 1.01871186e+02 -4.1019 -0.0010 0.0021 0.0023 4.7646 5.3265 18.6728 29.2732 51.3746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5642 29.1849 51.3375 66.6029 100.3752 129.4712 153.9615 168.9545 173.2721 193.6722 202.5263 218.5622 225.6735 251.9930 280.8207 289.6451 330.2570 339.8976 347.7744 378.6503 387.7632 407.5696 418.7453 443.4663 474.4500 515.6403 530.8431 550.2043 568.8176 661.4763 691.2206 735.2328 748.2144 754.0814 833.7092 868.9917 874.5164 880.0854 888.5552 922.5975 928.1515 940.7013 969.8124 980.2788 984.5250 1022.7820 1067.4747 1092.9976 1105.3838 1107.7747 1137.9948 1180.1948 1212.0249 1230.3932 1247.9174 1262.4333 1302.0938 1323.4660 1354.1171 1374.4506 1376.2755 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