Gaussian 09 GINC-KIMIK2033 CBGUSER 000215113 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.0426999999998 0 1 AuxInfo=1/0/N:13,14,15,16,9,8,19,18,10,17,11,12,7,2,1,5,6,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClClOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s7;s3s5s9;s4s6s7;s10;s10;s13;s14;s1s15s16;s4;s2s18;s8;s8;s9;s9;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13676.inp" -scrdir="/scratch/" chk=000215113.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 000215113 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 35 35 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 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 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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 18 18 18 19 19 17 19 7 11 12 18 11 12 8 10 12 9 20 21 11 22 23 13 14 15 24 16 25 17 26 17 27 19 28 29 30 31 1.725 1.7874 1.4541 1.4071 1.3831 1.4613 1.1952 1.1985 1.5505 1.5098 1.5457 1.5277 1.1071 1.1081 1.5089 1.1091 1.1086 1.405 1.4013 1.3948 1.0969 1.3978 1.0955 1.3986 1.0902 1.396 1.0904 1.516 1.1068 1.1062 1.1077 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 3 3 3 8 8 10 7 7 7 9 9 20 8 8 8 11 11 22 7 7 13 3 3 5 4 4 6 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 4 4 4 19 19 28 2 2 2 18 18 30 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 18 8 10 12 10 12 12 9 20 21 20 21 21 11 22 23 22 23 23 13 14 14 5 9 9 6 7 7 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 19 28 29 28 29 29 18 30 31 30 31 31 111.3982 117.6794 106.3755 108.6367 104.991 114.1661 112.2161 109.9212 105.445 111.5185 110.3696 112.6985 111.3927 105.5217 105.5942 112.5462 112.528 110.1965 110.5815 105.4779 119.2444 120.3401 120.4147 118.0384 109.789 132.1691 122.1159 107.0683 130.8158 120.0153 119.9907 119.9878 120.0032 119.7645 120.2311 118.6953 120.6464 120.6577 118.7121 120.5311 120.7564 118.8542 118.9919 122.1537 103.5796 109.3868 106.6923 113.2731 113.5098 109.9446 108.7938 108.1859 107.4823 111.6516 111.8394 108.7368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 18 18 12 12 12 3 3 3 10 10 10 12 12 12 3 3 8 8 12 12 3 3 8 8 10 10 7 7 7 20 20 20 21 21 21 8 8 22 22 23 23 7 7 14 14 7 7 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 27 4 4 4 28 28 28 29 29 29 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 7 7 7 11 11 12 12 18 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 8 10 12 5 9 6 7 19 28 29 9 20 21 9 20 21 9 20 21 13 14 13 14 13 14 4 6 4 6 4 6 11 22 23 11 22 23 11 22 23 3 5 3 5 3 5 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 15 2 30 31 2 30 31 2 30 31 7.8145 131.1407 -111.3068 179.9109 -0.6888 -5.7182 174.2162 162.0016 40.9433 -77.9412 -11.6088 -134.2428 108.8057 -131.4056 105.9604 -10.9911 102.6738 -19.9602 -136.9117 177.0235 -3.291 -64.4582 115.2273 62.6565 -117.658 165.5642 -14.5092 50.4366 -129.6368 -77.7608 102.1658 11.068 -109.1948 131.7912 132.9424 12.6797 -106.3344 -108.6726 131.0647 12.0506 -6.8153 172.4705 114.9761 -65.738 -128.8006 50.4853 178.8419 -2.0641 -0.8434 178.2506 -178.9085 1.4887 0.7733 -178.8295 0.312 -179.9574 -178.782 0.9486 -0.1755 -179.9672 179.4255 -0.3662 -179.8667 0.292 0.4028 -179.4385 179.7981 -0.3608 -0.4107 179.4304 60.4563 179.7836 -58.1149 178.8567 -61.816 60.2855 -54.8411 64.4861 -173.4123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9371 LenP2D= 29974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.54D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00228 0.00422 0.00571 0.00664 0.00847 0.01514 0.01976 0.02051 0.02083 0.02098 0.02116 0.02121 0.02130 0.02131 0.02138 0.02366 0.03509 0.04374 0.04676 0.05080 0.05386 0.05538 0.05712 0.05764 0.05821 0.06152 0.06602 0.06867 0.08479 0.08662 0.10717 0.10820 0.11281 0.13653 0.15074 0.15621 0.15973 0.16000 0.16003 0.16015 0.16031 0.18586 0.20012 0.22012 0.22211 0.22624 0.23262 0.23477 0.24192 0.24977 0.24999 0.25177 0.25337 0.26245 0.27155 0.27970 0.29002 0.30308 0.30660 0.31254 0.31911 0.32567 0.32680 0.32732 0.32787 0.32815 0.32945 0.32961 0.33017 0.34085 0.34236 0.34740 0.34778 0.35667 0.36345 0.37358 0.41701 0.41894 0.41979 0.45426 0.45767 0.46076 0.47041 0.49214 0.95264 1.06660 RFO step: Lambda=-1.49601581D-08. 1 2 0.00069915 0.00000036 0.00000027 0.00000005 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 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.44621 3.56281 2.80830 2.69586 2.64858 2.80910 2.33492 2.34936 2.95399 2.89553 2.93751 2.91383 2.07674 2.08505 2.89634 2.09113 2.07986 2.67948 2.67513 2.66658 2.06828 2.66975 2.06495 2.66154 2.06642 2.65932 2.06675 2.86295 2.09313 2.08573 2.07949 2.07785 1.92175 2.01811 1.81899 1.90199 1.86718 1.99855 1.96470 1.90536 1.79880 1.95138 1.89059 1.99117 1.92813 1.90021 1.81572 1.96157 1.99653 1.88889 1.91892 1.87931 2.09458 2.10038 2.08822 2.11918 1.89774 2.26624 2.15466 1.91532 2.21263 2.10196 2.10343 2.07756 2.10071 2.08497 2.09749 2.07395 2.10402 2.10520 2.07522 2.10436 2.10360 2.07741 2.07955 2.12621 1.87675 1.90001 1.90535 1.92350 1.96504 1.89227 1.94398 1.84419 1.84758 1.93143 1.95884 1.93292 0.36661 2.50745 -1.71784 3.10324 -0.04491 -0.12527 2.98190 -3.07503 1.12442 -0.93822 -0.53341 -2.67949 1.50986 -2.60965 1.52746 -0.56638 1.48366 -0.66242 -2.75625 -3.04363 0.09537 -1.01472 2.12428 1.20590 -1.93829 2.83920 -0.33825 0.85135 -2.32610 -1.38830 1.71744 0.50312 -1.53626 2.59687 2.62244 0.58305 -1.56700 -1.51341 2.73039 0.58034 -0.29991 2.83440 1.78948 -1.35940 -2.44539 0.68892 3.12558 -0.03995 -0.01344 3.10422 -3.12383 0.01355 0.01518 -3.13062 0.00334 3.13840 -3.11467 0.02039 -0.00680 3.13864 3.13904 0.00129 3.14112 0.00522 0.00607 -3.12983 -3.13940 -0.00351 -0.00166 3.13424 1.17119 -3.06596 -0.89693 -3.04333 -0.99729 1.17174 -0.92825 1.11778 -2.99637 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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-0.00001 -0.00020 0.00001 -0.00001 0.00003 0.00003 0.00153 0.00160 0.00160 -0.00001 -0.00003 0.00000 -0.00003 -0.00006 -0.00002 0.00006 0.00003 0.00006 -0.00038 -0.00048 -0.00039 -0.00049 -0.00029 -0.00039 -0.00036 -0.00036 -0.00043 -0.00043 -0.00040 -0.00040 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00006 0.00000 0.00003 0.00010 0.00007 0.00014 -0.00003 0.00005 -0.00002 -0.00001 -0.00008 -0.00007 0.00000 0.00001 -0.00007 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00010 0.00007 0.00008 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 3.44617 3.56282 2.80832 2.69583 2.64863 2.80911 2.33492 2.34933 2.95389 2.89560 2.93752 2.91383 2.07674 2.08506 2.89637 2.09113 2.07986 2.67949 2.67513 2.66658 2.06828 2.66975 2.06494 2.66154 2.06643 2.65933 2.06676 2.86297 2.09313 2.08573 2.07949 2.07785 1.92177 2.01804 1.81897 1.90203 1.86716 1.99852 1.96489 1.90520 1.79884 1.95140 1.89056 1.99117 1.92813 1.90019 1.81570 1.96158 1.99656 1.88891 1.91892 1.87929 2.09454 2.10042 2.08822 2.11921 1.89772 2.26623 2.15465 1.91537 2.21258 2.10195 2.10343 2.07756 2.10070 2.08497 2.09750 2.07396 2.10402 2.10519 2.07524 2.10436 2.10358 2.07742 2.07956 2.12619 1.87675 1.89997 1.90541 1.92347 1.96508 1.89226 1.94398 1.84416 1.84759 1.93143 1.95885 1.93291 0.36662 2.50744 -1.71804 3.10325 -0.04492 -0.12524 2.98193 -3.07351 1.12602 -0.93662 -0.53342 -2.67952 1.50986 -2.60968 1.52740 -0.56640 1.48372 -0.66238 -2.75619 -3.04401 0.09490 -1.01511 2.12379 1.20561 -1.93867 2.83884 -0.33860 0.85092 -2.32653 -1.38871 1.71704 0.50312 -1.53627 2.59687 2.62248 0.58309 -1.56696 -1.51339 2.73040 0.58035 -0.29989 2.83440 1.78951 -1.35939 -2.44538 0.68890 3.12552 -0.03994 -0.01340 3.10432 -3.12376 0.01369 0.01516 -3.13058 0.00332 3.13839 -3.11475 0.02032 -0.00680 3.13865 3.13896 0.00123 3.14111 0.00522 0.00604 -3.12985 -3.13938 -0.00349 -0.00164 3.13424 1.17129 -3.06589 -0.89685 -3.04330 -0.99729 1.17174 -0.92823 1.11777 -2.99638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.003715 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.996383e-08 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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 18 18 18 19 19 17 19 7 11 12 18 11 12 8 10 12 9 20 21 11 22 23 13 14 15 24 16 25 17 26 17 27 19 28 29 30 31 1.8237 1.8854 1.4861 1.4266 1.4016 1.4865 1.2356 1.2432 1.5632 1.5322 1.5545 1.5419 1.099 1.1034 1.5327 1.1066 1.1006 1.4179 1.4156 1.4111 1.0945 1.4128 1.0927 1.4084 1.0935 1.4073 1.0937 1.515 1.1076 1.1037 1.1004 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 3 3 3 8 8 10 7 7 7 9 9 20 8 8 8 11 11 22 7 7 13 3 3 5 4 4 6 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 4 4 4 19 19 28 2 2 2 18 18 30 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 18 8 10 12 10 12 12 9 20 21 20 21 21 11 22 23 22 23 23 13 14 14 5 9 9 6 7 7 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 19 28 29 28 29 29 18 30 31 30 31 31 110.1082 115.629 104.2202 108.9757 106.9815 114.5084 112.5688 109.1693 103.0637 111.8058 108.3228 114.0858 110.4739 108.8738 104.0332 112.3898 114.393 108.2253 109.9462 107.6766 120.0109 120.3427 119.6462 121.4203 108.7322 129.8462 123.4528 109.7395 126.7744 120.4334 120.5175 119.0352 120.3619 119.4602 120.1775 118.8283 120.5514 120.6193 118.9015 120.5709 120.5273 119.0267 119.1495 121.8231 107.5299 108.8624 109.1687 110.2087 112.5886 108.419 111.382 105.6643 105.8583 110.6628 112.2333 110.7481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 18 18 12 12 12 3 3 3 10 10 10 12 12 12 3 3 8 8 12 12 3 3 8 8 10 10 7 7 7 20 20 20 21 21 21 8 8 22 22 23 23 7 7 14 14 7 7 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 27 4 4 4 28 28 28 29 29 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 7 7 7 11 11 12 12 18 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 8 10 12 5 9 6 7 19 28 29 9 20 21 9 20 21 9 20 21 13 14 13 14 13 14 4 6 4 6 4 6 11 22 23 11 22 23 11 22 23 3 5 3 5 3 5 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 15 2 30 31 2 30 31 2 30 21.0053 143.6664 -98.4247 177.8025 -2.5731 -7.1774 170.8505 -176.1863 64.4246 -53.7563 -30.5621 -153.5232 86.5088 -149.5219 87.517 -32.451 85.0074 -37.9537 -157.9217 -174.3869 5.4645 -58.1392 121.7122 69.0929 -111.0557 162.6741 -19.3802 48.7785 -133.2757 -79.5438 98.402 28.8267 -88.0214 148.7895 150.2546 33.4064 -89.7826 -86.7119 156.44 33.2509 -17.1834 162.3991 102.5298 -77.8876 -140.1103 39.4722 179.0826 -2.2887 -0.7699 177.8588 -178.9821 0.7765 0.8698 -179.3715 0.1914 179.817 -178.4574 1.1682 -0.3896 179.831 179.8535 0.0741 179.9732 0.2993 0.3478 -179.326 -179.8744 -0.2009 -0.0949 179.5786 67.1043 -175.6665 -51.3903 -174.3699 -57.1408 67.1355 -53.1848 64.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.0426999999998 AuxInfo=1/0/N:13,14,15,16,9,8,19,18,10,17,11,12,7,2,1,5,6,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClClOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s7;s3s5s9;s4s6s7;s10;s10;s13;s14;s1s15s16;s4;s2s18;s8;s8;s9;s9;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.230724 0.000000 6.623931 6.259259 0.000000 6.812248 2.905098 3.568950 0.000000 8.435718 8.086947 2.233730 5.416433 0.000000 7.369426 5.042433 2.765338 2.260943 4.467612 0.000000 6.003819 4.854393 1.454150 2.357408 3.471302 2.499447 0.000000 6.769211 4.795255 2.406245 2.798598 3.597759 3.611547 1.550524 0.000000 7.880974 6.175537 2.386281 3.961784 2.475280 4.127475 2.449413 1.527694 0.000000 4.494195 4.907157 2.407782 3.008206 4.483726 3.386130 1.509842 2.569147 3.658157 0.000000 7.681237 6.918954 1.407067 4.321282 1.195248 3.712214 2.363770 2.418697 1.508931 3.497411 0.000000 6.700197 4.257642 2.380471 1.383140 4.304517 1.198453 1.545727 2.570170 3.406089 2.501855 3.312334 0.000000 3.986388 3.959662 3.722320 2.942598 5.786783 4.048070 2.515194 3.165910 4.552509 1.404967 4.720037 3.064680 0.000000 3.988732 6.233256 2.688694 4.319086 4.503153 4.175016 2.526012 3.613670 4.346137 1.401303 3.795455 3.568985 2.435364 0.000000 2.694485 4.693243 4.829513 4.227705 6.855219 5.227167 3.800425 4.452525 5.786714 2.424884 5.868981 4.360732 1.394826 2.812175 0.000000 2.694242 6.731443 4.084962 5.284671 5.810136 5.327920 3.809687 4.785084 5.627820 2.424126 5.154046 4.731932 2.811584 1.397791 2.446039 0.000000 1.725010 6.056693 4.947792 5.223501 6.840400 5.750358 4.278879 5.099469 6.216578 2.769196 6.023183 5.027601 2.403110 2.403663 1.398589 1.396024 0.000000 7.661431 2.690561 4.803713 1.461277 6.590240 2.715864 3.740481 4.211378 5.262786 4.292961 5.574035 2.434369 4.045704 5.528727 5.145847 6.383924 6.200780 0.000000 8.285176 1.787413 5.863432 2.339644 7.521049 4.121135 4.652413 4.675434 5.793578 5.168672 6.438747 3.627049 4.647057 6.514662 5.675268 7.291234 6.911402 1.516017 0.000000 7.303677 4.015487 3.257792 2.334891 4.435294 3.663143 2.211153 1.107132 2.205657 3.219918 3.278777 2.606699 3.451598 4.456043 4.782423 5.556459 5.664397 3.594288 3.791371 0.000000 6.232145 4.932635 3.076458 3.464359 4.204834 4.526657 2.197286 1.108092 2.190128 2.586854 3.098546 3.413464 2.945959 3.523649 4.035147 4.478496 4.663118 4.889427 5.192228 1.763577 0.000000 8.854814 6.283808 3.099783 4.111335 2.892986 4.248038 3.144353 2.205292 1.109108 4.515890 2.159296 3.674300 5.315623 5.315567 6.625371 6.628082 7.167894 5.221606 5.647687 2.390877 3.009720 0.000000 8.127128 6.851081 3.192586 4.902874 2.826209 5.209616 3.304052 2.204654 1.108569 4.253165 2.163764 4.437828 5.089781 4.787748 6.199091 5.955315 6.549071 6.240965 6.642634 2.888385 2.366483 1.765016 0.000000 4.857107 2.894573 4.119964 2.312867 6.133332 3.979329 2.716136 3.049669 4.555341 2.172047 4.985778 2.916638 1.096898 3.427517 2.162901 3.908292 3.402125 3.318648 3.671203 2.968312 2.930385 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 0.74381 1.22405 0.97429 1.01004 1.08669 0.92464 1.78526 1.80124 1.80256 0.22813 0.22718 0.22745 0.70772 0.90722 0.91986 0.56600 0.91106 0.96090 0.74382 1.22406 0.97367 1.01222 1.08319 0.91864 1.78865 1.80158 1.79831 0.22838 0.22735 0.22781 0.74561 0.90897 0.86557 0.64630 0.92705 0.87271 1.13240 0.85920 0.94970 0.92888 1.06678 1.16061 1.19547 0.24107 0.34814 0.37597 1.13234 0.85932 0.94581 0.88774 1.24595 0.99389 1.20547 0.44440 0.16404 0.39533 1.13246 0.85919 0.97948 0.81956 1.13370 1.04196 1.23444 0.30068 0.27366 0.36914 1.13247 0.85918 0.97937 0.82406 1.03541 1.29067 1.08227 0.32799 0.40368 0.21137 1.17439 0.81366 0.73794 0.60691 0.87348 0.80719 0.86600 -0.03161 0.04200 -0.00573 1.17424 0.81418 0.72268 0.65945 0.87537 0.94875 0.85948 0.09701 0.23331 0.11928 1.17419 0.81424 0.72451 0.64526 0.90317 0.91591 0.89004 0.12718 0.19646 0.15856 1.17432 0.81383 0.75197 0.40965 0.88498 0.89777 0.83519 -0.17313 -0.07934 0.13535 1.17460 0.81392 0.80652 0.23873 0.79060 0.80601 0.87165 0.10319 0.10197 0.13790 1.17456 0.81380 0.80364 0.23532 0.75182 0.87689 0.84658 0.16056 0.04259 0.09343 1.17434 0.81395 0.75180 0.55353 0.91547 0.91829 0.79939 -0.02109 0.21924 0.21943 1.17436 0.81399 0.75230 0.55578 0.94045 0.88742 0.79756 0.09356 0.14253 0.20734 1.17434 0.81404 0.75096 0.52000 0.94249 0.88062 0.81001 0.11698 0.03239 0.18870 1.17435 0.81404 0.75199 0.51430 0.91198 0.90709 0.81299 -0.04633 0.16826 0.19214 1.17439 0.81396 0.75564 0.61596 0.80929 0.92058 0.86538 -0.05428 0.06477 0.19689 1.17440 0.81420 0.74988 0.59077 0.99137 0.69980 0.90519 0.22513 0.00878 0.05817 1.17433 0.81414 0.72947 0.77407 0.81847 0.94613 0.87973 0.12514 0.20935 0.14880 0.50846 0.22168 0.51011 0.23074 0.50440 0.23182 0.50418 0.22656 0.50831 0.20650 0.50889 0.20174 0.51359 0.22787 0.51324 0.22748 0.50670 0.24341 0.50894 0.23679 0.50550 0.22672 0.50511 0.22285 0.3565 4.6210 -3.5705 5.8506 -138.2560 -112.1860 -127.5402 11.7948 -13.4021 4.3570 -12.2619 13.8080 -1.5461 11.7948 -13.4021 4.3570 112.8284 31.5928 23.9597 44.1826 42.1613 -24.3522 39.0179 -29.1681 30.1237 6.3010 -4535.9515 -3457.1035 -793.5413 -196.9284 -54.4022 -69.8269 328.1577 -35.5808 299.6555 -1493.3859 -835.4541 -780.1334 121.1259 -83.1283 -95.5927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.0426999999998 AuxInfo=1/0/N:13,14,15,16,9,8,19,18,10,17,11,12,7,2,1,5,6,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClClOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s7;s3s5s9;s4s6s7;s10;s10;s13;s14;s1s15s16;s4;s2s18;s8;s8;s9;s9;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.942988 0.000000 6.796651 6.559872 0.000000 7.026580 3.190325 3.660737 0.000000 8.861483 8.512498 2.323713 5.416565 0.000000 7.453570 5.118342 2.794541 2.330468 4.413631 0.000000 6.164271 5.146649 1.486088 2.419180 3.558749 2.505168 0.000000 6.947490 5.417667 2.406926 2.866954 3.622643 3.667201 1.563182 0.000000 8.248494 6.639333 2.405959 3.749972 2.510490 3.913277 2.431198 1.541931 0.000000 4.632126 4.975960 2.457048 3.089941 4.685286 3.370157 1.532246 2.603552 3.781301 0.000000 8.008796 7.316698 1.426590 4.269888 1.235588 3.595290 2.387746 2.423381 1.532680 3.625756 0.000000 6.844847 4.416156 2.444214 1.401570 4.306457 1.243226 1.554462 2.593270 3.198879 2.515617 3.239749 0.000000 4.105654 4.017159 3.786915 3.103533 5.955212 4.148054 2.555697 3.168339 4.616032 1.417919 4.817541 3.154277 0.000000 4.108110 6.158997 2.739621 4.368158 4.826216 4.055535 2.557981 3.705167 4.612318 1.415619 4.026460 3.541580 2.449530 0.000000 2.793191 4.551922 4.906140 4.385074 7.085457 5.306644 3.856619 4.488575 5.929248 2.455332 6.019762 4.446817 1.411095 2.832997 0.000000 2.793949 6.528657 4.148491 5.360255 6.163118 5.236008 3.858742 4.884192 5.926768 2.453911 5.405173 4.731957 2.831174 1.412771 2.460536 0.000000 1.823655 5.818399 5.026087 5.345224 7.150581 5.746999 4.340637 5.178379 6.462377 2.808472 6.240442 5.076790 2.427234 2.428583 1.408425 1.407252 0.000000 7.823890 2.816483 4.882606 1.486514 6.552374 2.750604 3.796272 4.323803 5.039304 4.346144 5.498171 2.444685 4.217526 5.507743 5.304982 6.384793 6.278987 0.000000 8.201230 1.885359 6.077766 2.421083 7.729073 4.234070 4.813988 5.011875 5.881765 5.195544 6.609765 3.718163 4.682413 6.463451 5.624673 7.182939 6.803308 1.515007 0.000000 7.234087 4.661306 3.347637 2.426549 4.564971 3.883712 2.219800 1.098964 2.228982 3.107757 3.374531 2.717794 3.235719 4.405918 4.574798 5.469373 5.514931 3.794754 4.212787 0.000000 6.506073 5.902131 2.857377 3.742414 3.976159 4.580662 2.178386 1.103361 2.187493 2.656444 2.896705 3.496745 3.109305 3.573524 4.228670 4.581863 4.829738 5.223274 5.787750 1.791539 0.000000 8.999285 6.530802 3.001213 3.573434 2.952540 3.716242 2.936897 2.214027 1.106576 4.420669 2.152788 3.160868 5.169956 5.356413 6.551437 6.700991 7.188694 4.641324 5.484712 2.481323 3.094141 0.000000 8.815221 7.444697 3.261885 4.725574 2.782819 5.011570 3.384657 2.233980 1.100616 4.571589 2.170572 4.280223 5.335010 5.319454 6.575925 6.563379 7.087087 6.023563 6.736720 2.825166 2.452781 1.781991 0.000000 4.958335 3.171005 4.197783 2.552493 6.243937 4.184030 2.767204 3.021164 4.521533 2.187350 5.034532 3.069990 1.094486 3.445429 2.165238 3.925355 3.416235 3.618877 3.825600 2.713526 3.123523 4.915234 5.230392 0.000000 4.971485 6.984243 2.316704 4.820059 4.141751 4.017780 2.752240 3.935797 4.488359 2.172462 3.567663 3.738233 3.437214 1.092723 3.925688 2.177615 3.423274 5.947242 7.061674 4.801258 3.880076 5.235234 5.173187 4.346541 0.000000 2.924226 4.287540 5.898688 4.859289 8.059518 6.081208 4.735091 5.195561 6.700674 3.448778 6.951815 5.184874 2.180739 3.926453 1.093503 3.449011 2.179052 5.622002 5.660830 5.088128 4.922412 7.266439 7.308908 2.498262 5.019143 0.000000 2.924360 7.557301 4.762250 6.358227 6.585204 5.974462 4.738954 5.791853 6.696812 3.447601 5.993581 5.614998 3.924819 2.182604 3.448738 1.093678 2.177162 7.344734 8.206298 6.462853 5.451558 7.504050 7.288426 5.018925 2.518313 4.348159 0.000000 8.798185 3.804849 5.058403 2.121603 6.411783 2.736522 4.203108 4.650381 5.037039 5.034840 5.474787 2.749281 5.122453 6.147302 6.289925 7.154598 7.196337 1.107634 2.163666 4.168891 5.663127 4.426130 6.012811 4.560038 6.424746 6.675694 8.071243 0.000000 7.423340 2.978939 5.052014 2.122587 6.896395 2.681961 4.061162 4.913031 5.679366 4.348440 5.888355 2.674656 4.237351 5.319924 5.143050 6.071540 5.977320 1.103723 2.190442 4.546087 5.748746 5.380593 6.719673 3.845200 5.763004 5.479117 6.961183 1.793767 0.000000 8.997360 2.426073 6.995661 3.392264 8.596211 4.879165 5.803691 6.063078 6.839729 6.186312 7.525101 4.578904 5.679799 7.396513 6.534899 8.079367 7.682764 2.163961 1.100418 5.273204 6.872300 6.346562 7.705404 4.860453 7.968830 6.510255 9.072415 2.490921 2.568325 0.000000 8.653029 2.428280 6.171329 2.627414 7.619481 4.666276 4.892688 4.741332 5.543535 5.430375 6.494120 3.987553 4.919589 6.788844 5.955408 7.580681 7.203245 2.182861 1.099549 3.797921 5.497142 5.098270 6.275445 3.946889 7.372937 5.976213 8.638085 2.578240 3.110141 1.810307 0.000000 0.2967706 0.2347927 0.1450655 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9330 LenP2D= 29706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.68D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1722.04573971942 -1721.93959570558 0.106144013848 -1722.25737629897 -0.317780593398 -1722.29318416218 -0.035807863205 -1722.40594176893 -0.112757606754 -1722.41073727342 -0.004795504487 -1722.41117771610 -0.000440442682 -1722.41131548111 -0.000137765012 -1722.41132681267 -0.000011331557 -1722.41157155284 -0.000244740173 -1722.41157102442 0.000000528426 -1722.41157202010 -0.000000995677 -1722.41157222222 -0.000000202129 -1722.41157228647 -0.000000064244 -1722.41157229159 -0.000000005118 -1722.41157229173 -0.000000000148 -1722.41157229175 -0.000000000014 -1722.41157229176 -0.000000000010 -1722.41157229 18 1.717251566247e+03 -7.434925937785e+03 2.308487782353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40270814e-01 1.81803259e+00 -1.40475055e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 8 8 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 -0.044051528 -0.014831622 0.001491005 -0.031940590 -0.003793777 -0.022043983 -0.004599771 -0.001934648 0.003835833 -0.001942680 -0.001434674 -0.012708303 0.053445326 -0.045152807 0.018587342 0.027940281 0.003053858 0.065648768 0.004403145 0.004886520 0.010330924 -0.006064128 0.008708466 -0.019557432 0.008430215 0.002822586 -0.015159647 0.001287042 0.004315138 -0.000339017 -0.033109521 0.027352769 -0.011183591 -0.022632367 -0.007682795 -0.055038694 0.001961697 0.009448762 -0.005750320 0.008739496 -0.007232921 0.005514405 -0.003276432 0.004234784 -0.002942578 0.001222906 -0.005243811 0.002680365 0.020592419 0.007240740 -0.000858173 0.002557260 0.002446259 0.002299169 0.025743820 0.017764957 0.014302591 -0.000590329 -0.004194425 0.003075496 0.001279731 -0.000701118 0.004760029 -0.000961140 -0.002350077 0.003623074 0.000273805 0.000157674 0.004834486 -0.001340706 -0.001894708 0.000051877 -0.001290092 0.001524705 -0.000689002 -0.002273694 0.000884363 -0.000827619 -0.001302390 -0.001948440 0.000812982 -0.001355887 0.002521711 -0.000407506 0.001484811 0.005806953 0.000221524 -0.000144243 -0.004063988 0.000325025 -0.002486456 -0.000710434 0.005110967 0.065648768 0.015734134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1722.43501390972 -1722.43502254480 -0.000008635080 -1722.43502257308 -0.000000028280 -1722.43502259874 -0.000000025659 -1722.43502261125 -0.000000012511 -1722.43502261417 -0.000000002918 -1722.43502261446 -0.000000000285 -1722.43502261447 -0.000000000016 -1722.43502261447 0.000000000000 -1722.43502261 9 1.716119383245e+03 -7.371019835164e+03 2.277189446151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.708856 -100.707199 -18.838581 -18.819744 -18.791128 -18.775318 -10.056639 -10.043262 -10.014315 -9.995710 -9.987035 -9.975816 -9.942373 -9.940455 -9.937748 -9.929479 -9.928557 -9.927803 -9.925346 -9.187434 -9.186216 -7.013424 -7.011962 -6.999476 -6.999264 -6.998297 -6.997875 -1.042372 -1.020243 -0.965690 -0.956942 -0.819241 -0.799511 -0.780555 -0.756955 -0.727509 -0.707832 -0.698990 -0.658867 -0.614859 -0.594762 -0.575394 -0.554708 -0.547047 -0.516191 -0.499753 -0.490475 -0.469193 -0.451378 -0.435821 -0.435249 -0.428820 -0.419257 -0.418001 -0.411346 -0.405409 -0.398526 -0.395433 -0.382403 -0.373396 -0.369204 -0.359490 -0.356210 -0.344064 -0.338131 -0.334258 -0.325184 -0.315137 -0.295738 -0.289143 -0.276018 -0.274685 -0.272205 -0.271963 -0.255971 -0.247093 -0.239744 -0.226934 -0.083606 -0.061946 -0.057036 -0.052888 -0.049467 -0.018488 0.014524 0.033412 0.064063 0.073193 0.077834 0.080189 0.087662 0.096966 0.107682 0.111978 0.116498 0.130925 0.134315 0.140145 0.144440 0.153286 0.158941 0.166314 0.167542 0.173048 0.179428 0.200490 0.202586 0.212493 0.220262 0.231788 0.241497 0.247327 0.249608 0.251547 0.257195 0.269184 0.272801 0.283486 0.289567 0.295827 0.300149 0.306477 0.307730 0.334837 0.339180 0.341076 0.346329 0.356172 0.370183 0.374330 0.378487 0.382036 0.390496 0.404476 0.407155 0.418104 0.422655 0.435803 0.439973 0.447439 0.462901 0.478585 0.481496 0.504555 0.504663 0.516230 0.521811 0.540257 0.551459 0.573743 0.598060 0.605036 0.626598 0.629565 0.661912 0.675387 0.682810 0.687352 0.699570 0.711980 0.727963 0.732079 0.757897 0.760621 0.778940 0.785724 0.811639 0.813676 0.820470 0.833718 0.861165 0.868947 0.880186 0.895589 0.903588 0.921365 0.950599 0.954412 0.977707 0.981691 1.000013 1.039137 1.047310 1.059477 1.070341 1.085274 1.090408 1.101686 1.114822 1.124858 1.165279 1.180664 1.208358 1.215187 1.255161 1.341854 1.359680 1.372411 1.472681 1.642668 1.657277 1.727698 1.797537 5.871057 5.886769 5.902182 5.902737 5.906424 5.915627 8.638106 8.802127 22.269687 22.403725 22.433428 22.438913 22.528257 22.537867 22.556626 22.559058 22.613516 22.627801 22.661877 22.687328 22.768126 41.480124 41.506444 41.525903 41.558347 217.510653 217.703630 137.017148 137.016891 29.115483 29.114922 29.116484 29.116735 15.955563 15.957048 15.957896 15.958761 15.957370 15.956548 15.953957 15.955602 15.956200 15.954521 15.954639 15.954184 15.954501 21.398425 21.398084 20.479576 20.479081 20.497649 20.497958 20.497478 20.497613 2.455227 2.482926 2.775483 2.765999 1.808030 2.217541 2.163792 1.796116 1.930492 2.152111 1.630362 2.002663 1.792200 1.586297 1.523172 1.679108 1.744923 1.775177 1.269730 1.345290 1.249732 1.380093 1.722527 1.793441 1.572466 1.575615 1.430377 1.638103 1.591381 1.636275 1.293362 1.578696 1.932156 1.710643 1.788290 1.253438 1.932853 1.641321 1.684251 1.767433 1.979270 1.794996 2.265785 2.399955 2.394492 2.386681 2.375648 2.346723 1.200966 2.408190 1.767581 2.162747 1.887159 1.784998 2.352482 1.850376 2.667544 2.462141 1.937828 1.526140 1.662447 1.444436 1.415994 1.343368 1.456269 1.890037 1.669649 1.405938 1.782978 1.277675 1.304861 1.430978 1.406935 1.378974 1.483160 1.540218 1.385750 1.566530 1.556963 1.053741 1.383647 2.265340 1.260750 1.601833 1.563944 1.547110 2.003921 1.569996 1.630349 1.618232 1.294858 1.671189 1.671765 1.687310 1.699847 1.638223 1.512369 1.935826 2.117849 1.756559 2.038415 2.361180 1.888803 1.551408 1.989709 2.221046 2.232961 1.730672 2.210496 1.928801 1.853099 1.826828 2.227843 1.927858 2.585187 2.225390 2.277384 2.464984 3.016410 2.041638 2.272206 2.071572 2.432883 3.117307 3.281551 2.487378 2.451355 2.372634 2.994801 2.542175 2.945384 2.551743 2.768219 2.763616 2.719264 2.489598 2.775578 2.736276 2.744700 2.819163 2.743889 2.781017 2.845416 2.821628 2.816287 3.071723 2.830508 2.929293 2.746968 2.983524 3.014413 3.073934 3.025481 3.068611 2.764546 3.054431 2.839976 2.766962 3.013796 2.930864 3.000780 3.226171 2.800233 2.963382 2.861332 2.814525 2.698447 2.823416 3.410097 3.002822 2.872598 3.040728 5.056271 5.110118 5.400379 5.481129 16.519118 16.520187 16.543594 16.536649 16.578432 16.516978 34.759676 34.859693 57.407869 57.404734 57.405093 57.402167 57.405062 57.406648 57.380879 57.407067 57.406324 57.380363 57.391644 57.397321 57.384205 105.849283 105.847078 105.840415 105.839603 561.708315 561.918713 1.716119383245D+03 PT4309.600S 2017-11-24T10:30:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O 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 -0.008102 0.006117 -0.258225 -0.274285 -0.144269 -0.146456 0.115780 -0.503731 -0.549513 0.349418 0.154931 0.200815 -0.344346 -0.365288 -0.230526 -0.200822 -0.162569 -0.217702 -0.619631 0.269861 0.259142 0.263776 0.269258 0.285192 0.289368 0.258541 0.259287 0.249888 0.254274 0.267776 0.272042 0.00000 -18.77532 -10.05664 -10.04326 -10.01432 -9.99571 -9.98703 -9.97582 -9.94237 -9.94045 -9.93775 -9.92948 -9.92856 -9.92780 -9.92535 -9.18743 -9.18622 -7.01342 -7.01196 -6.99948 -6.99926 -6.99830 -6.99788 -1.04237 -1.02024 -0.96569 -0.95694 -0.81924 -0.79951 -0.78056 -0.75696 -0.72751 -0.70783 -0.69899 -0.65887 -0.61486 -0.59476 -0.57539 -0.55471 -0.54705 -0.51619 -0.49975 -0.49047 -0.46919 -0.45138 -0.43582 -0.43525 -0.42882 -0.41926 -0.41800 -0.41135 -0.40541 -0.39853 -0.39543 -0.38240 -0.37340 -0.36920 -0.35949 -0.35621 -0.34406 -0.33813 -0.33426 -0.32518 -0.31514 -0.29574 -0.28914 -0.27602 -0.27469 -0.27221 -0.27196 -0.25597 -0.24709 -0.23974 -0.22693 -0.08361 -0.06195 -0.05704 -0.05289 -0.04947 -0.01849 0.01452 0.03341 0.06406 0.07319 0.07783 0.08019 0.08766 0.09697 0.10768 0.11198 0.11650 0.13092 0.13432 0.14015 0.14444 0.15329 0.15894 0.16631 0.16754 0.17305 0.17943 0.20049 0.20259 0.21249 0.22026 0.23179 0.24150 0.24733 0.24961 0.25155 0.25719 0.26918 0.27280 0.28349 0.28957 0.29583 0.30015 0.30648 0.30773 0.33484 0.33918 0.34108 0.34633 0.35617 0.37018 0.37433 0.37849 0.38204 0.39050 0.40448 0.40715 0.41810 0.42265 0.43580 0.43997 0.44744 0.46290 0.47858 0.48150 0.50456 0.50466 0.51623 0.52181 0.54026 0.55146 0.57374 0.59806 0.60504 0.62660 0.62957 0.66191 0.67539 0.68281 0.68735 0.69957 0.71198 0.72796 0.73208 0.75790 0.76062 0.77894 0.78572 0.81164 0.81368 0.82047 0.83372 0.86117 0.86895 0.88019 0.89559 0.90359 0.92136 0.95060 0.95441 0.97771 0.98169 1.00001 1.03914 1.04731 1.05948 1.07034 1.08527 1.09041 1.10169 1.11482 1.12486 1.16528 1.18066 1.20836 1.21519 1.25516 1.34185 1.35968 1.37241 1.47268 1.64267 1.65728 1.72770 1.79754 5.87106 5.88677 5.90218 5.90274 5.90642 5.91563 8.63811 8.80213 22.26969 22.40373 22.43343 22.43891 22.52826 22.53787 22.55663 22.55906 22.61352 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0.19562 0.18247 1.17436 0.81386 0.74996 0.44038 0.87155 0.87613 0.84778 -0.17327 -0.02146 0.07606 1.17469 0.81394 0.80543 0.26482 0.78211 0.79851 0.83972 0.09028 0.10828 0.14028 1.17465 0.81382 0.80428 0.26361 0.73749 0.86059 0.83524 0.17373 0.03147 0.07536 1.17437 0.81399 0.75269 0.55650 0.90764 0.88584 0.82373 -0.00288 0.20864 0.21686 1.17439 0.81402 0.75330 0.56604 0.93080 0.86032 0.81972 0.08218 0.16091 0.20248 1.17437 0.81407 0.75251 0.53023 0.93171 0.85942 0.82704 0.09611 0.07351 0.16454 1.17438 0.81407 0.75307 0.52651 0.90472 0.88104 0.83111 -0.03884 0.17584 0.17607 1.17452 0.81398 0.75178 0.65396 0.76299 0.89334 0.87235 -0.04079 0.08080 0.15147 1.17441 0.81421 0.75074 0.58680 0.97566 0.70675 0.90684 0.17455 0.01108 0.08406 1.17442 0.81412 0.73096 0.78798 0.72025 0.93875 0.94292 0.09386 0.18651 0.20034 0.51026 0.22378 0.51077 0.23494 0.50554 0.23415 0.50728 0.22088 0.51090 0.22577 0.50942 0.19911 0.51106 0.22927 0.51089 0.22961 0.50762 0.25134 0.50717 0.23031 0.50698 0.22503 0.50741 0.21796 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 Cl Cl O O O O 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 -0.052170 -0.044089 -0.250791 -0.276009 -0.173822 -0.179723 0.099614 -0.488380 -0.550911 0.344650 0.181934 0.229760 -0.337394 -0.364145 -0.223509 -0.197958 -0.114400 -0.185107 -0.590102 0.265963 0.254295 0.260312 0.271837 0.263324 0.291468 0.259673 0.259500 0.241042 0.262513 0.267997 0.274627 0.00000 3.58422988e-01 1.93840129e+00 -1.49374922e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9110 4.9269 -3.7967 6.2865 -143.0306 -113.5676 -125.2039 15.0325 -12.2798 2.3421 -15.7632 13.6998 2.0635 15.0325 -12.2798 2.3421 140.0791 33.7706 9.5528 60.4115 40.8700 -28.9689 43.3666 -26.1730 22.5705 11.2928 -5134.3259 -3461.7385 -675.7425 -73.0792 -40.0307 86.2812 241.4351 -23.5259 207.4279 -1608.5422 -895.9158 -730.9585 99.2588 -75.8263 -59.6016 0 -1722.4350226 3.568E-9 1.349E-5 -11.7195878,10.1854397,1.5341481,11.1762898,-9.1297311,1.7412651 C01 [X(C13H12Cl2O4)] 0.358423 1.9384013 -1.4937492 @ 0.000016088 -0.000001092 0.000004806 -0.000011512 -0.000005636 -0.000013369 0.000022142 0.000004449 0.000002016 -0.000002376 0.000012464 -0.000021622 0.000007932 0.000008004 0.000009388 -0.000009571 0.000001513 -0.000024276 0.000048929 0.000008693 -0.000052137 -0.000013011 -0.000014385 0.000035185 0.000002706 0.000004136 -0.000003361 -0.000015545 0.000002185 0.000020192 -0.000012405 -0.000006256 0.000022052 -0.000018490 0.000006994 0.000049036 -0.000001206 0.000007540 0.000000921 0.000001412 -0.000005017 0.000005034 0.000012476 -0.000004809 0.000002325 0.000012916 0.000003900 0.000006006 -0.000028609 -0.000010976 0.000004430 -0.000006210 -0.000003517 -0.000003707 0.000001958 -0.000001800 -0.000015529 0.000000736 -0.000008511 -0.000001961 0.000000968 -0.000006403 0.000003289 0.000002473 0.000002204 0.000000744 0.000005645 0.000000030 0.000008510 0.000001506 -0.000004326 -0.000006362 0.000001679 0.000007835 0.000009542 -0.000002180 -0.000008372 -0.000002082 0.000001715 0.000000555 0.000009738 -0.000004325 0.000004926 -0.000012031 -0.000002007 0.000007174 -0.000007129 -0.000010183 0.000000085 -0.000016613 -0.000003650 -0.000001587 -0.000013037 291.0426999999998 AuxInfo=1/0/N:13,14,15,16,9,8,19,18,10,17,11,12,7,2,1,5,6,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClClOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s7;s3s5s9;s4s6s7;s10;s10;s13;s14;s1s15s16;s4;s2s18;s8;s8;s9;s9;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000215113 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0426999999998 0 1 AuxInfo=1/0/N:13,14,15,16,9,8,19,18,10,17,11,12,7,2,1,5,6,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClClOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s7;s3s5s9;s4s6s7;s10;s10;s13;s14;s1s15s16;s4;s2s18;s8;s8;s9;s9;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28948.inp" -scrdir="/scratch/" chk=000215113-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 000215113 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 35 35 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 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 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| 0.000186 0.000063 0.134977 0.030402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.464143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.2760039513 230 528 230 78 78 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 31 31 31 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 0 291.0426999999998 AuxInfo=1/0/N:13,14,15,16,9,8,19,18,10,17,11,12,7,2,1,5,6,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClClOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s7;s3s5s9;s4s6s7;s10;s10;s13;s14;s1s15s16;s4;s2s18;s8;s8;s9;s9;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.942989 0.000000 6.796651 6.559872 0.000000 7.026580 3.190324 3.660737 0.000000 8.861483 8.512498 2.323714 5.416565 0.000000 7.453570 5.118341 2.794541 2.330468 4.413631 0.000000 6.164272 5.146649 1.486087 2.419179 3.558749 2.505167 0.000000 6.947491 5.417667 2.406926 2.866954 3.622643 3.667200 1.563182 0.000000 8.248495 6.639333 2.405959 3.749972 2.510491 3.913277 2.431198 1.541931 0.000000 4.632126 4.975961 2.457047 3.089941 4.685286 3.370157 1.532247 2.603553 3.781302 0.000000 8.008797 7.316699 1.426590 4.269888 1.235588 3.595290 2.387746 2.423381 1.532681 3.625756 0.000000 6.844846 4.416155 2.444214 1.401570 4.306457 1.243226 1.554462 2.593270 3.198879 2.515617 3.239749 0.000000 4.105654 4.017160 3.786914 3.103532 5.955212 4.148053 2.555697 3.168339 4.616032 1.417918 4.817541 3.154276 0.000000 4.108110 6.158997 2.739620 4.368157 4.826217 4.055535 2.557981 3.705167 4.612319 1.415618 4.026460 3.541580 2.449530 0.000000 2.793191 4.551922 4.906140 4.385073 7.085457 5.306644 3.856619 4.488576 5.929248 2.455332 6.019761 4.446816 1.411095 2.832996 0.000000 2.793949 6.528657 4.148490 5.360254 6.163118 5.236007 3.858742 4.884193 5.926768 2.453911 5.405173 4.731957 2.831174 1.412771 2.460535 0.000000 1.823655 5.818399 5.026086 5.345223 7.150581 5.746999 4.340637 5.178379 6.462377 2.808472 6.240442 5.076790 2.427234 2.428583 1.408425 1.407251 0.000000 7.823890 2.816482 4.882606 1.486514 6.552374 2.750604 3.796272 4.323804 5.039304 4.346144 5.498171 2.444685 4.217526 5.507743 5.304982 6.384793 6.278987 0.000000 8.201230 1.885358 6.077766 2.421083 7.729073 4.234070 4.813988 5.011875 5.881764 5.195544 6.609765 3.718163 4.682413 6.463451 5.624673 7.182938 6.803308 1.515008 0.000000 7.234087 4.661306 3.347637 2.426549 4.564971 3.883712 2.219801 1.098964 2.228982 3.107757 3.374532 2.717794 3.235719 4.405917 4.574797 5.469373 5.514931 3.794755 4.212787 0.000000 6.506073 5.902131 2.857377 3.742413 3.976159 4.580661 2.178386 1.103361 2.187493 2.656444 2.896705 3.496744 3.109305 3.573524 4.228670 4.581863 4.829738 5.223274 5.787750 1.791539 0.000000 8.999286 6.530802 3.001214 3.573434 2.952540 3.716242 2.936898 2.214027 1.106576 4.420670 2.152789 3.160868 5.169956 5.356414 6.551437 6.700991 7.188694 4.641324 5.484712 2.481323 3.094141 0.000000 8.815222 7.444697 3.261885 4.725574 2.782819 5.011570 3.384656 2.233979 1.100616 4.571589 2.170573 4.280223 5.335010 5.319454 6.575925 6.563380 7.087087 6.023563 6.736719 2.825166 2.452781 1.781991 0.000000 4.958335 3.171005 4.197783 2.552492 6.243937 4.184030 2.767204 3.021165 4.521533 2.187349 5.034532 3.069989 1.094486 3.445428 2.165237 3.925354 3.416234 3.618878 3.825600 2.713526 3.123523 4.915234 5.230392 0.000000 4.971485 6.984244 2.316703 4.820059 4.141752 4.017780 2.752241 3.935797 4.488360 2.172462 3.567663 3.738233 3.437213 1.092723 3.925688 2.177615 3.423274 5.947243 7.061674 4.801259 3.880076 5.235235 5.173187 4.346540 0.000000 2.924227 4.287541 5.898688 4.859288 8.059518 6.081208 4.735092 5.195561 6.700674 3.448778 6.951815 5.184873 2.180740 3.926453 1.093504 3.449011 2.179053 5.622002 5.660830 5.088128 4.922412 7.266440 7.308909 2.498262 5.019144 0.000000 2.924361 7.557301 4.762250 6.358227 6.585204 5.974461 4.738954 5.791853 6.696812 3.447600 5.993580 5.614997 3.924818 2.182604 3.448738 1.093678 2.177162 7.344734 8.206298 6.462853 5.451558 7.504050 7.288426 5.018925 2.518312 4.348159 0.000000 8.798185 3.804848 5.058403 2.121603 6.411783 2.736522 4.203108 4.650381 5.037038 5.034840 5.474787 2.749281 5.122452 6.147301 6.289925 7.154598 7.196337 1.107634 2.163666 4.168890 5.663127 4.426130 6.012811 4.560037 6.424746 6.675693 8.071243 0.000000 7.423340 2.978939 5.052014 2.122588 6.896395 2.681962 4.061161 4.913031 5.679366 4.348440 5.888355 2.674656 4.237350 5.319924 5.143049 6.071539 5.977320 1.103722 2.190442 4.546087 5.748745 5.380594 6.719673 3.845200 5.763004 5.479117 6.961183 1.793768 0.000000 8.997360 2.426072 6.995660 3.392264 8.596211 4.879164 5.803690 6.063078 6.839728 6.186312 7.525100 4.578903 5.679798 7.396513 6.534899 8.079366 7.682764 2.163960 1.100418 5.273203 6.872299 6.346562 7.705403 4.860453 7.968830 6.510255 9.072415 2.490920 2.568324 0.000000 8.653029 2.428280 6.171329 2.627414 7.619482 4.666276 4.892688 4.741332 5.543534 5.430375 6.494121 3.987553 4.919589 6.788844 5.955408 7.580681 7.203245 2.182861 1.099548 3.797921 5.497142 5.098270 6.275445 3.946889 7.372937 5.976213 8.638085 2.578239 3.110141 1.810307 0.000000 C13H12Cl2O4 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 0 291.0426999999998 AuxInfo=1/0/N:13,14,15,16,9,8,19,18,10,17,11,12,7,2,1,5,6,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClClOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s7;s3s5s9;s4s6s7;s10;s10;s13;s14;s1s15s16;s4;s2s18;s8;s8;s9;s9;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2967706 0.2347927 0.1450655 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= 10731 NPrTT= 53734 LenC2= 9330 LenP2D= 29706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.68D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1722.07160622141 -1721.86546737311 0.206138848303 -1722.25535552237 -0.389888149262 -1722.29036689405 -0.035011371679 -1722.42708951791 -0.136722623861 -1722.43394400848 -0.006854490574 -1722.43467741864 -0.000733410159 -1722.43490828046 -0.000230861821 -1722.43493934633 -0.000031065864 -1722.43494243573 -0.000003089401 -1722.43500879668 -0.000066360953 -1722.43500913573 -0.000000339044 -1722.43500904287 0.000000092863 -1722.43500935123 -0.000000308367 -1722.43500938614 -0.000000034910 -1722.43500938790 -0.000000001754 -1722.43500938808 -0.000000000182 -1722.43500938807 0.000000000007 -1722.43500938805 0.000000000026 -1722.43500939 19 1.716119480489e+03 -7.371020025153e+03 2.277189531325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035339. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.24D-14 1.04D-09 XBig12= 3.47D+02 8.59D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 7.60D+01 3.18D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 5.86D-01 1.48D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 6.80D-04 3.23D-03. 80 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 1.46D-07 2.52D-05. 11 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 1.81D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 2.89D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.897 -12.960 166.444 0.492 -17.070 112.501 373.616 -33.154 290.029 9.309 -63.337 212.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2452.900S 2017-11-24T10:45:55.000+01:00 -100.70884 -100.70720 -18.83858 -18.81976 -18.79114 -18.77532 -10.05664 -10.04327 -10.01432 -9.99571 -9.98703 -9.97581 -9.94237 -9.94045 -9.93775 -9.92948 -9.92856 -9.92780 -9.92534 -9.18742 -9.18622 -7.01341 -7.01196 -6.99946 -6.99925 -6.99830 -6.99788 -1.04238 -1.02025 -0.96569 -0.95695 -0.81924 -0.79951 -0.78056 -0.75696 -0.72751 -0.70783 -0.69899 -0.65887 -0.61486 -0.59476 -0.57540 -0.55471 -0.54705 -0.51620 -0.49976 -0.49048 -0.46919 -0.45137 -0.43582 -0.43525 -0.42882 -0.41926 -0.41800 -0.41135 -0.40541 -0.39853 -0.39543 -0.38240 -0.37339 -0.36920 -0.35949 -0.35621 -0.34406 -0.33813 -0.33426 -0.32518 -0.31514 -0.29574 -0.28915 -0.27601 -0.27468 -0.27221 -0.27195 -0.25598 -0.24710 -0.23974 -0.22693 -0.08361 -0.06194 -0.05703 -0.05288 -0.04947 -0.01849 0.01452 0.03341 0.06406 0.07319 0.07784 0.08019 0.08767 0.09698 0.10768 0.11197 0.11650 0.13095 0.13432 0.14015 0.14444 0.15329 0.15895 0.16632 0.16754 0.17305 0.17943 0.20050 0.20258 0.21251 0.22027 0.23183 0.24154 0.24733 0.24965 0.25154 0.25720 0.26919 0.27282 0.28348 0.28957 0.29582 0.30015 0.30650 0.30773 0.33481 0.33918 0.34110 0.34633 0.35620 0.37019 0.37433 0.37853 0.38207 0.39048 0.40452 0.40719 0.41811 0.42267 0.43581 0.44000 0.44745 0.46293 0.47860 0.48151 0.50455 0.50466 0.51623 0.52182 0.54025 0.55144 0.57374 0.59805 0.60505 0.62658 0.62957 0.66192 0.67539 0.68281 0.68735 0.69958 0.71197 0.72795 0.73208 0.75788 0.76064 0.77894 0.78572 0.81165 0.81368 0.82047 0.83371 0.86115 0.86896 0.88019 0.89559 0.90359 0.92137 0.95060 0.95441 0.97772 0.98169 1.00002 1.03913 1.04730 1.05945 1.07033 1.08527 1.09040 1.10169 1.11483 1.12485 1.16526 1.18067 1.20836 1.21517 1.25515 1.34180 1.35969 1.37242 1.47269 1.64267 1.65730 1.72770 1.79754 5.87104 5.88679 5.90219 5.90275 5.90643 5.91566 8.63812 8.80214 22.26969 22.40372 22.43343 22.43891 22.52826 22.53787 22.55663 22.55906 22.61351 22.62780 22.66188 22.68733 22.76813 41.48012 41.50644 41.52590 41.55834 217.51067 217.70363 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 Cl Cl O O O O 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 -0.052166 -0.044135 -0.250752 -0.276057 -0.173810 -0.179740 0.099091 -0.488293 -0.550704 0.344953 0.181895 0.229960 -0.337469 -0.364015 -0.223514 -0.197936 -0.114438 -0.184864 -0.590206 0.265936 0.254277 0.260263 0.271793 0.263278 0.291378 0.259679 0.259487 0.241026 0.262452 0.268002 0.274628 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 Cl Cl O O O O C C C C C C C C C C C C C -0.052166 -0.044135 -0.250752 -0.276057 -0.173810 -0.179740 0.099091 0.031920 -0.018648 0.344953 0.181895 0.229960 -0.074190 -0.072637 0.036165 0.061550 -0.114438 0.318615 -0.047576 0.00000 1.07552630e+00 1.86056487e+00 -1.22383421e+00 2.19896988e+02 -1.29595775e+01 1.66443660e+02 4.91838052e-01 -1.70704167e+01 1.12501468e+02 -12.6549 -4.7644 -3.7247 -0.0018 -0.0018 -0.0008 14.1022 20.9247 40.4414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.0141 20.3477 40.4188 44.5977 52.4800 70.8172 100.7977 104.0559 137.4925 157.0093 192.2823 229.6301 246.9337 262.9849 278.1866 319.2240 333.9002 355.5700 392.6219 406.4798 429.1462 460.7814 502.2152 508.6002 537.3096 609.2581 621.3356 627.2208 648.2779 672.4722 712.3435 729.5780 769.8995 787.9327 821.3967 829.9582 843.6625 856.7237 902.0795 931.8188 955.7579 967.0506 982.3127 987.7713 997.0992 1003.1557 1044.0162 1055.5076 1074.0133 1078.1262 1092.1345 1101.8137 1117.9746 1172.8170 1186.9981 1189.4207 1218.7632 1219.9883 1224.6919 1282.2534 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