Gaussian 09 GINC-KIMIK2028 CBGUSER 000040779 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.48499999999984 0 1 AuxInfo=1/0/N:12,13,18,16,11,8,9,19,17,15,14,10,3,2,1,6,7,4,5/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClClOOOO1CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;s5;s4s7s9;s6s8;s8;s9;s5;s1s14;s14;s2s16;s15;s3s17s18;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s16;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32546.inp" -scrdir="/scratch/" chk=000040779.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000040779 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 35 16 16 16 16 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 6 6 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 15 17 19 8 10 9 14 11 32 10 11 12 20 10 13 21 22 23 24 25 26 27 28 29 15 16 18 17 30 19 19 31 1.7253 1.7289 1.729 1.4312 1.3655 1.4191 1.3715 1.4237 0.9726 1.2242 1.5233 1.5213 1.0971 1.5153 1.5187 1.0982 1.0951 1.0939 1.0941 1.095 1.0959 1.0952 1.0944 1.096 1.3907 1.3908 1.3948 1.3949 1.0874 1.395 1.3949 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 4 4 4 11 11 12 5 5 5 10 10 13 4 4 7 6 6 6 8 8 22 8 8 8 24 24 25 9 9 9 27 27 28 5 5 15 1 1 14 14 14 17 2 2 16 15 15 19 3 3 17 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 14 32 11 12 20 12 20 20 10 13 21 13 21 21 7 9 9 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 16 16 14 18 18 17 30 30 16 19 19 19 31 31 17 18 18 115.5357 116.8894 107.4256 108.3137 108.8662 108.4666 111.4587 108.7733 110.8811 108.6661 108.0985 111.7987 111.4009 107.8297 109.0763 125.8007 109.6683 124.5185 108.9457 107.5327 108.4076 111.4979 111.4599 108.8714 112.3667 110.8312 110.9855 107.2227 106.7934 108.437 110.6353 111.8241 110.8826 108.396 106.9027 108.0216 120.9575 118.4607 120.5818 121.2303 119.0526 119.7171 119.7032 120.2548 120.038 117.7956 122.1978 120.0066 120.0018 119.893 120.1051 122.1881 117.8224 119.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 14 14 14 9 9 32 32 32 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 5 5 13 13 21 21 5 5 5 10 10 10 21 21 21 5 5 16 16 5 5 15 15 1 1 14 14 14 14 30 30 2 2 16 16 15 15 31 31 4 4 4 4 4 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 10 10 9 9 9 14 14 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 11 12 20 7 9 10 13 21 15 16 8 22 23 6 22 23 6 22 23 6 22 23 24 25 26 24 25 26 24 25 26 4 7 4 7 4 7 27 28 29 27 28 29 27 28 29 1 18 1 18 17 30 17 30 19 31 19 31 2 19 2 19 3 18 3 18 3 17 3 17 178.9645 -59.6812 61.0646 -29.9892 151.2558 118.5884 -120.3737 -0.3055 120.0172 -59.9924 57.9222 -63.0606 179.3822 -59.0322 59.4915 -178.6142 -178.7733 -60.2497 61.6446 58.6718 177.1954 -60.9103 66.9584 -173.0989 -52.5439 -173.6279 -53.6852 66.8698 -52.2919 67.6509 -171.7942 -179.0284 2.1971 61.9867 -116.7878 -57.6695 123.556 58.1449 179.0793 -60.2921 177.4679 -61.5977 59.0309 -63.6176 57.3168 177.9455 0.0235 179.9855 -179.9667 -0.0047 -179.98 -0.708 0.0104 179.2825 179.9628 -0.0222 0.0 -179.985 179.9781 -0.0115 0.7044 -179.2851 0.0022 -179.9822 179.9913 0.0069 -179.9862 -0.0011 -0.0012 179.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 11628 NPrTT= 57051 LenC2= 9609 LenP2D= 29748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.47D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00428 0.00450 0.00478 0.00530 0.01089 0.01276 0.01973 0.02141 0.02154 0.02157 0.02161 0.02167 0.02190 0.02205 0.02233 0.02397 0.03408 0.04048 0.04905 0.05080 0.05183 0.05298 0.05542 0.05724 0.05783 0.05830 0.05968 0.06168 0.08091 0.08258 0.11657 0.13862 0.15046 0.15774 0.15973 0.16007 0.16019 0.16042 0.16057 0.16172 0.16228 0.17205 0.17588 0.18303 0.20034 0.21129 0.22245 0.23549 0.23862 0.24561 0.25012 0.25042 0.25095 0.26114 0.26253 0.27766 0.29060 0.30331 0.30737 0.31259 0.32583 0.32690 0.32873 0.33979 0.33998 0.34124 0.34168 0.34199 0.34239 0.34264 0.34320 0.34369 0.34658 0.35017 0.35114 0.39106 0.41039 0.42438 0.42711 0.43088 0.44775 0.46413 0.46652 0.47450 0.48580 0.51231 0.52806 0.59591 0.91333 RFO step: Lambda=-1.06227687D-08. 1 2 0.00041167 0.00000008 0.00000006 0.00000002 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 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 3.41447 3.42429 3.41562 2.87142 2.64155 2.79579 2.63608 2.76340 1.87324 2.35339 2.89690 2.89410 2.08837 2.91707 2.89373 2.09118 2.09881 2.08377 2.08257 2.08881 2.08765 2.08299 2.08679 2.08271 2.68507 2.67575 2.65192 2.66278 2.06417 2.65944 2.66860 2.06518 2.04615 2.07375 1.88118 1.81494 1.91195 1.86040 1.98898 1.93203 1.94651 1.93078 1.83764 1.91428 1.92804 1.90543 1.94713 2.17469 1.91442 2.19368 1.95945 1.94723 1.83907 1.91202 1.90523 1.89841 1.93495 1.91288 1.94148 1.88306 1.90091 1.88905 1.91397 1.92878 1.91728 1.89873 1.90329 1.90146 2.03760 2.17590 2.06965 2.08915 2.07988 2.11415 2.09646 2.11572 2.07094 2.05615 2.11786 2.10916 2.09210 2.09647 2.09461 2.12671 2.07168 2.08479 2.74758 -1.40320 0.70522 -0.00600 -3.11893 1.19329 -3.00672 -0.90955 3.12882 -0.00437 1.04273 -1.11126 3.11466 -1.07821 1.09538 -3.11076 3.12437 -0.98523 1.09182 0.91364 3.08723 -1.11891 1.10222 -3.10414 -1.01579 3.12691 -1.07945 1.00890 -0.95313 1.12371 -3.07113 -2.26587 0.90476 1.98955 -1.12301 -0.15775 3.01288 1.02339 3.11647 -1.06814 3.10839 -1.08172 1.01685 -1.05196 1.04112 3.13969 0.00113 3.14133 3.13485 -0.00813 -3.13796 -0.00918 0.01218 3.14096 3.14104 0.00155 0.00084 -3.13866 3.12711 -0.00914 -0.00199 -3.13824 0.00343 -3.13438 3.13949 0.00168 -3.13547 0.00246 0.00403 -3.14122 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00008 -0.00024 -0.00026 0.00004 0.00004 0.00004 -0.00009 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 0.00024 0.00020 0.00026 0.00023 0.00025 0.00021 0.00005 0.00005 0.00004 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00007 -0.00003 -0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00006 0.00007 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00005 0.00001 0.00003 -0.00007 -0.00002 0.00000 0.00006 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 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-0.00006 0.00003 0.00000 0.00007 0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00005 0.00004 0.00007 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 3.41450 3.42431 3.41560 2.87144 2.64155 2.79582 2.63604 2.76342 1.87322 2.35340 2.89686 2.89410 2.08836 2.91706 2.89371 2.09118 2.09880 2.08377 2.08258 2.08880 2.08766 2.08299 2.08679 2.08272 2.68508 2.67576 2.65191 2.66280 2.06416 2.65941 2.66862 2.06518 2.04613 2.07382 1.88120 1.81490 1.91193 1.86041 1.98900 1.93200 1.94656 1.93078 1.83765 1.91423 1.92803 1.90542 1.94719 2.17476 1.91438 2.19366 1.95942 1.94725 1.83907 1.91203 1.90523 1.89842 1.93494 1.91292 1.94150 1.88302 1.90088 1.88907 1.91399 1.92880 1.91730 1.89872 1.90325 1.90145 2.03757 2.17595 2.06963 2.08914 2.07985 2.11419 2.09645 2.11575 2.07092 2.05612 2.11786 2.10919 2.09209 2.09647 2.09463 2.12673 2.07167 2.08477 2.74760 -1.40318 0.70529 -0.00633 -3.11926 1.19326 -3.00677 -0.90955 3.12860 -0.00465 1.04330 -1.11069 3.11520 -1.07846 1.09514 -3.11098 3.12415 -0.98543 1.09163 0.91336 3.08696 -1.11916 1.10191 -3.10447 -1.01607 3.12655 -1.07983 1.00857 -0.95346 1.12335 -3.07144 -2.26581 0.90483 1.98961 -1.12293 -0.15776 3.01288 1.02314 3.11622 -1.06837 3.10812 -1.08198 1.01661 -1.05219 1.04089 3.13948 0.00110 3.14127 3.13488 -0.00813 -3.13789 -0.00917 0.01219 3.14090 3.14101 0.00154 0.00083 -3.13864 3.12704 -0.00915 -0.00200 -3.13820 0.00347 -3.13431 3.13947 0.00169 -3.13544 0.00246 0.00403 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001912 0.000412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.231618e-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 4 4 5 5 6 6 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 15 17 19 8 10 9 14 11 32 10 11 12 20 10 13 21 22 23 24 25 26 27 28 29 15 16 18 17 30 19 19 31 1.8069 1.8121 1.8075 1.5195 1.3978 1.4795 1.395 1.4623 0.9913 1.2454 1.533 1.5315 1.1051 1.5436 1.5313 1.1066 1.1106 1.1027 1.102 1.1053 1.1047 1.1023 1.1043 1.1021 1.4209 1.4159 1.4033 1.4091 1.0923 1.4073 1.4122 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 4 4 4 11 11 12 5 5 5 10 10 13 4 4 7 6 6 6 8 8 22 8 8 8 24 24 25 9 9 9 27 27 28 5 5 15 1 1 14 14 14 17 2 2 16 15 15 19 3 3 17 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 14 32 11 12 20 12 20 20 10 13 21 13 21 21 7 9 9 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 16 16 14 18 18 17 30 30 16 19 19 19 31 31 17 18 18 117.2359 118.8169 107.7837 103.9884 109.5465 106.5932 113.9599 110.6971 111.527 110.6258 105.2892 109.6802 110.4686 109.1729 111.5621 124.6007 109.688 125.6888 112.2682 111.5678 105.3709 109.5506 109.1619 108.7711 110.8643 109.5999 111.2386 107.8914 108.9139 108.2348 109.6626 110.5109 109.852 108.7895 109.0505 108.9455 116.7459 124.67 118.5825 119.6997 119.1684 121.1318 120.1182 121.2219 118.6559 117.8089 121.3443 120.8461 119.8686 120.1187 120.0126 121.8516 118.6985 119.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 14 14 14 9 9 32 32 32 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 5 5 13 13 21 21 5 5 5 10 10 10 21 21 21 5 5 16 16 5 5 15 15 1 1 14 14 14 14 30 30 2 2 16 16 15 15 31 4 4 4 4 4 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 10 10 9 9 9 14 14 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 11 12 20 7 9 10 13 21 15 16 8 22 23 6 22 23 6 22 23 6 22 23 24 25 26 24 25 26 24 25 26 4 7 4 7 4 7 27 28 29 27 28 29 27 28 29 1 18 1 18 17 30 17 30 19 31 19 31 2 19 2 19 3 18 3 18 3 17 3 157.425 -80.3974 40.4059 -0.3435 -178.7018 68.3707 -172.2726 -52.1136 179.2684 -0.2502 59.7442 -63.6702 178.4568 -61.7768 62.7605 -178.2334 179.0131 -56.4496 62.5565 52.3479 176.8852 -64.1087 63.1524 -177.8539 -58.2004 179.1586 -61.8476 57.8058 -54.6101 64.3837 -175.9628 -129.8251 51.8388 113.9927 -64.3435 -9.0386 172.6252 58.6361 178.5607 -61.1999 178.0974 -61.978 58.2613 -60.2729 59.6517 179.891 0.0647 179.9848 179.6138 -0.4661 -179.7916 -0.5261 0.6979 179.9635 179.9686 0.0888 0.048 -179.8317 179.1704 -0.5237 -0.1139 -179.808 0.1965 -179.5868 179.8797 0.0963 -179.649 0.1412 0.2309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.48499999999984 AuxInfo=1/0/N:12,13,18,16,11,8,9,19,17,15,14,10,3,2,1,6,7,4,5/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClClOOOO1CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;s5;s4s7s9;s6s8;s8;s9;s5;s1s14;s14;s2s16;s15;s3s17s18;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s16;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243038 0.000000 5.359173 3.237234 0.000000 6.354325 6.500880 8.472105 0.000000 3.005736 5.048972 5.881410 3.580301 0.000000 8.891955 8.966382 11.128897 2.776145 6.277738 0.000000 5.621030 5.869858 7.770229 2.306255 2.684682 4.641526 0.000000 7.608404 6.779391 9.169133 1.431215 4.698795 2.399089 2.777517 0.000000 4.017228 5.418281 6.642062 2.356598 1.419140 5.011095 2.428405 3.625940 0.000000 5.311277 5.793811 7.582955 1.365484 2.384668 4.042984 1.224177 2.365971 1.515313 0.000000 8.707375 7.877936 10.271182 2.395615 5.940912 1.423692 4.242530 1.523313 4.697105 3.662641 0.000000 7.704024 5.637859 8.334755 2.402217 4.795560 3.753918 3.085626 1.521253 3.923594 2.847540 2.515989 0.000000 4.047685 6.786262 7.615653 2.888085 2.378982 4.987747 3.455080 4.316463 1.518721 2.506425 5.069765 4.999634 0.000000 2.720133 3.980887 4.509901 4.518552 1.371535 7.277973 3.667755 5.514203 2.378164 3.407440 6.748603 5.264595 3.416480 0.000000 1.725337 4.517704 3.987130 5.751290 2.403676 8.461706 4.956991 6.838651 3.461336 4.677095 8.011642 6.626717 4.095144 1.390740 0.000000 4.012563 2.680292 4.027034 4.583287 2.373524 7.314639 3.773865 5.286171 2.951444 3.598670 6.534354 4.663281 4.289534 1.390822 2.415934 0.000000 4.514801 1.728883 2.739520 5.862490 3.650675 8.535511 5.123182 6.477866 4.261178 4.964627 7.657628 5.661421 5.506425 2.408895 2.789609 1.394904 0.000000 2.694340 4.026894 2.680750 6.814612 3.670340 9.536779 6.047862 7.796522 4.628936 5.794132 8.951366 7.363340 5.356299 2.408896 1.394791 2.789803 2.415985 0.000000 3.995452 2.739562 1.728978 6.861968 4.153015 9.569749 6.116868 7.641045 4.951455 5.912687 8.795204 6.949060 5.955416 2.781697 2.415970 2.416192 1.394982 1.394904 0.000000 7.933357 7.333796 9.733733 2.060795 4.982832 2.628107 2.613203 1.097148 4.096505 2.639078 2.144749 2.169732 4.745831 5.916592 7.251398 5.760141 7.005143 8.274968 8.168354 0.000000 4.343023 4.831879 6.158638 2.578735 2.092230 5.157129 3.123212 3.712106 1.098180 2.126317 4.635992 3.727241 2.145389 2.455712 3.505920 2.669748 3.811573 4.437525 4.561918 4.420090 0.000000 8.637589 7.660060 9.966285 2.667598 6.030330 2.040920 4.760731 2.177670 4.703666 3.967441 1.095056 2.786936 5.030563 6.702465 7.897851 6.447928 7.470365 8.752463 8.562870 3.069094 4.413729 0.000000 9.674294 8.342821 10.942671 3.358671 6.831277 2.051132 4.903953 2.176336 5.657607 4.515445 1.093922 2.796865 6.128322 7.589561 8.895454 7.245416 8.310882 9.782788 9.522399 2.504036 5.575927 1.780653 0.000000 7.206629 4.992495 7.708887 2.747198 4.285712 4.575591 2.533705 2.185852 3.715679 2.640525 3.479810 1.094089 4.992590 4.671210 6.054299 3.994873 4.999457 6.759459 6.313610 2.495668 3.637813 3.820739 3.775196 0.000000 8.768879 6.184065 9.079130 3.356577 5.853112 4.052353 3.970335 2.167453 5.016898 3.885402 2.725684 1.094960 6.066381 6.276175 7.641249 5.565009 6.452057 8.309536 7.789102 2.568678 4.801310 3.065294 2.557668 1.762209 0.000000 7.468841 5.141299 7.774298 2.616015 4.743831 4.110579 3.637720 2.170101 3.792997 3.106936 2.832505 1.095907 4.865962 5.022778 6.312992 4.340533 5.208856 6.938708 6.464213 3.079956 3.298596 2.663107 3.243684 1.758092 1.777346 0.000000 3.386811 6.852295 7.222669 3.892861 2.629115 5.960809 4.364479 5.316218 2.162916 3.459735 6.021754 5.866900 1.095162 3.355616 3.669767 4.388278 5.434735 4.872948 5.637533 5.807370 2.511193 5.856507 7.091385 5.824482 6.947675 5.595789 0.000000 5.052540 7.317136 8.339371 2.623798 3.345500 4.244418 3.892712 4.009343 2.177159 2.793208 4.451288 4.860059 1.094403 4.314326 5.045027 4.999021 6.190151 6.227270 6.724111 4.547373 2.487865 4.313003 5.541170 5.091129 5.866705 4.675845 1.775832 0.000000 4.184928 7.486217 8.265643 3.267420 2.650052 5.154256 3.422296 4.626825 2.166646 2.759569 5.434584 5.477781 1.095992 3.888361 4.510846 4.882049 6.156094 5.865994 6.571672 4.815501 3.065154 5.584932 6.458435 5.395447 6.511698 5.539629 1.760267 1.772309 0.000000 4.874246 2.807737 4.894498 3.917153 2.605997 6.571667 3.120063 4.403327 2.827176 3.023024 5.690744 3.651318 4.317674 2.154230 3.401075 1.087363 2.155603 3.877120 3.401820 4.862877 2.546919 5.676221 6.318937 2.931097 4.513308 3.417584 4.665637 4.887637 4.893668 0.000000 2.831857 4.895889 2.809832 7.782465 4.553916 10.476601 7.035360 8.820754 5.531370 6.769323 9.946617 8.432129 6.075156 3.395036 2.154602 3.877942 3.402876 1.088140 2.156960 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 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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|32 H 1S|2S 0.74382 1.22403 0.97454 1.00965 1.09215 0.91907 1.80385 1.78218 1.80250 0.22670 0.22842 0.22738 0.94351 0.66829 0.91990 0.93609 0.50665 0.95084 0.74382 1.22403 0.97458 1.00961 1.09164 0.91998 1.80379 1.78232 1.80246 0.22675 0.22842 0.22743 0.94247 0.66990 0.91892 0.93343 0.51105 0.95346 0.74382 1.22403 0.97455 1.00971 1.09185 0.91871 1.78741 1.79964 1.80150 0.22811 0.22697 0.22752 0.73381 0.89074 0.90666 0.61277 0.84621 0.93444 1.13225 0.85940 0.93828 0.89066 1.09219 1.14709 1.23368 0.24174 0.34980 0.39565 1.13219 0.85951 0.93409 0.89877 0.98889 1.29278 1.20150 0.14769 0.41107 0.38070 1.13227 0.85955 0.94354 0.89175 1.15439 0.97276 1.34175 0.40805 0.19558 0.52326 1.13251 0.85913 0.97865 0.84611 1.27596 1.04797 1.06454 0.41985 0.35546 0.19419 1.17437 0.81405 0.75115 0.50292 0.85453 0.77395 0.95189 0.01641 0.04373 0.11765 1.17434 0.81394 0.74772 0.56401 0.78870 0.94330 0.86570 0.03803 0.09185 0.09103 1.17454 0.81384 0.80703 0.21980 0.83906 0.76686 0.86915 0.07085 0.14131 0.06461 1.17433 0.81417 0.74583 0.60090 0.87540 0.80563 0.94140 0.14406 0.09194 0.16628 1.17417 0.81431 0.72414 0.69318 0.91646 0.88873 0.94055 0.21118 0.15836 0.22021 1.17419 0.81426 0.72782 0.69266 0.94033 0.86636 0.93046 0.21347 0.12852 0.21506 1.17433 0.81391 0.77301 0.21572 0.82957 0.91519 0.83771 -0.12636 -0.16426 0.16046 1.17430 0.81390 0.74272 0.68637 0.95492 0.80300 0.86309 0.14908 -0.03329 0.25599 1.17428 0.81399 0.75029 0.50836 0.92822 0.91795 0.81134 0.11814 0.05283 0.22451 1.17432 0.81391 0.74253 0.64519 0.94582 0.80237 0.86129 -0.03295 -0.06507 0.22796 1.17432 0.81402 0.75166 0.49637 0.93231 0.90769 0.79897 0.12140 -0.02724 0.20396 1.17431 0.81394 0.74215 0.64787 0.83149 0.92073 0.86282 -0.08125 0.01425 0.22246 0.51494 0.22263 0.51507 0.24140 0.51986 0.28251 0.51774 0.25787 0.51292 0.22575 0.51109 0.25358 0.51129 0.26692 0.51081 0.24565 0.51042 0.26137 0.51002 0.24573 0.51103 0.21143 0.50915 0.20747 0.49421 0.15426 0.2687 -0.9157 3.0215 3.1686 -146.3881 -128.9262 -136.9939 -10.4345 1.6764 4.3752 -8.9520 8.5098 0.4422 -10.4345 1.6764 4.3752 41.0222 40.4513 -9.2802 101.8174 1.8338 -15.9230 58.0569 11.6480 -3.6162 1.3933 -9559.4877 -2587.8657 -453.0476 -424.0406 -92.8334 -138.2479 12.0002 78.0577 4.6961 -1755.5346 -1511.4235 -510.7844 24.4835 20.9490 -40.2573 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 0 314.48499999999984 AuxInfo=1/0/N:12,13,18,16,11,8,9,19,17,15,14,10,3,2,1,6,7,4,5/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClClOOOO1CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;s5;s4s7s9;s6s8;s8;s9;s5;s1s14;s14;s2s16;s15;s3s17s18;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s16;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421354 0.000000 5.534705 3.303773 0.000000 6.326291 4.853985 7.255654 0.000000 2.961622 5.253874 6.039666 3.523303 0.000000 9.088641 6.894738 9.770765 2.853458 6.178928 0.000000 5.289122 5.907886 7.427351 2.341364 3.000188 4.585482 0.000000 7.447876 5.265200 7.843503 1.519488 4.827538 2.487443 2.819347 0.000000 4.430566 5.442445 6.946842 2.406396 1.479468 4.809262 2.485309 3.833167 0.000000 5.230346 5.277311 7.094760 1.397850 2.486092 3.969505 1.245362 2.491377 1.543647 0.000000 8.684276 5.789505 8.725491 2.405196 5.924550 1.462329 4.229257 1.532973 4.753670 3.683946 0.000000 7.349400 4.429425 6.907220 2.492281 5.128002 3.862155 3.285572 1.531492 4.517971 3.188531 2.569493 0.000000 4.925857 6.964696 8.326813 3.439282 2.393422 5.226275 3.113894 4.743071 1.531294 2.526045 5.546157 5.684094 0.000000 2.797787 4.097027 4.648380 3.825728 1.394956 6.625277 3.594423 4.990568 2.474727 3.089604 6.090908 4.905348 3.712786 0.000000 1.806859 4.614502 4.089936 5.204616 2.397661 8.028168 4.650474 6.274534 3.758779 4.380879 7.438879 6.003110 4.772731 1.420876 0.000000 4.107717 2.766126 4.128459 3.353741 2.489571 6.046030 3.832528 4.367292 2.916518 3.142764 5.309383 4.086432 4.400820 1.415945 2.439027 0.000000 4.609783 1.812057 2.816412 4.491337 3.755607 7.040457 4.990735 5.249862 4.325042 4.433493 6.115624 4.610265 5.799954 2.448004 2.802971 1.409083 0.000000 2.775917 4.120734 2.777141 6.001709 3.699141 8.799850 5.646008 6.918959 4.933269 5.384125 8.033847 6.374241 6.086481 2.459683 1.403336 2.824167 2.434937 0.000000 4.095918 2.813739 1.807470 5.707917 4.233650 8.366846 5.793596 6.478109 5.165769 5.409469 7.453803 5.763112 6.524421 2.841229 2.436680 2.449401 1.407312 1.412160 0.000000 7.639247 6.220333 8.577109 2.118775 5.070395 2.707363 2.525449 1.105116 4.064466 2.605079 2.183754 2.192903 4.694703 5.439013 6.673780 5.057802 6.025128 7.434709 7.153373 0.000000 4.963452 5.024422 6.818263 2.400518 2.125113 4.580336 3.338918 3.918842 1.106602 2.174725 4.544596 4.626388 2.194298 2.718199 4.060792 2.772400 4.118775 5.076131 5.103987 4.388840 0.000000 8.684399 5.099743 8.208169 2.649224 5.980080 2.136818 4.777168 2.173253 4.889441 4.038144 1.110641 2.796171 5.852077 5.961956 7.294985 4.992872 5.653065 7.761380 7.041203 3.097239 4.458772 0.000000 9.567435 6.399195 9.358019 3.383268 6.884347 2.051622 4.902449 2.162318 5.760503 4.564573 1.102684 2.834513 6.521168 7.004888 8.307723 6.187047 6.878890 8.834888 8.196103 2.537072 5.620408 1.799337 0.000000 6.596952 4.452707 6.452476 2.774056 4.652079 4.665384 2.756819 2.182247 4.303591 2.964485 3.520314 1.102048 5.475936 4.389118 5.343447 3.772384 4.290336 5.725396 5.262365 2.513499 4.625534 3.803842 3.834886 0.000000 8.337670 5.149075 7.624795 3.453406 6.194775 4.176394 4.099197 2.168637 5.567781 4.170096 2.836364 1.105348 6.651389 5.970039 7.008861 5.139228 5.532432 7.304978 6.638046 2.557621 5.693033 3.165164 2.654600 1.784592 0.000000 7.331029 3.471305 6.220039 2.740561 5.183273 4.193010 3.958139 2.188996 4.660547 3.591136 2.830144 1.104738 5.984792 4.731055 5.805620 3.654935 3.961109 6.006245 5.198690 3.113118 4.547734 2.602538 3.200403 1.795617 1.790655 0.000000 4.742813 7.326898 8.457893 4.322578 2.612809 6.073716 4.123050 5.716873 2.166969 3.483223 6.436925 6.607730 1.102271 3.903095 4.791340 4.723921 6.068368 6.120035 6.670378 5.754777 2.531417 6.625841 7.455664 6.395396 7.616149 6.793584 0.000000 6.023181 7.419593 9.116020 3.364258 3.374302 4.536117 3.441911 4.552304 2.179287 2.792421 5.114644 5.728389 1.104282 4.599538 5.767212 5.058907 6.464952 7.031537 7.335026 4.442498 2.541350 5.497285 6.066927 5.699666 6.618065 6.079868 1.794033 0.000000 4.772667 7.491844 8.619324 3.918929 2.637426 5.745690 2.872304 5.028199 2.169281 2.751115 6.013410 5.888292 1.102125 3.998658 4.884684 4.857383 6.221148 6.242831 6.819009 4.773313 3.100645 6.457286 6.895187 5.519479 6.793174 6.338512 1.795197 1.795661 0.000000 4.988212 2.851991 4.973910 2.452345 2.783859 5.009274 3.530617 3.497559 2.614772 2.625615 4.289543 3.414591 4.133607 2.191229 3.441835 1.092314 2.157515 3.916092 3.426531 4.294833 2.261047 3.936355 5.208785 3.361057 4.490743 2.956565 4.587866 4.575677 4.715449 0.000000 2.902092 4.988767 2.898097 7.062796 4.565738 9.875930 6.542209 7.956052 5.893074 6.376177 9.104635 7.360882 6.938423 3.447983 2.168593 3.917010 3.426791 1.092847 2.175402 8.428791 6.085286 8.842522 9.886140 6.651863 8.251502 7.011370 6.896710 7.932606 7.012706 5.008924 0.000000 8.437374 6.654664 9.420510 2.452164 5.487276 0.991275 4.286295 2.656653 4.065706 3.484319 2.001624 4.087752 4.417624 6.020895 7.438282 5.539024 6.631991 8.282499 7.934071 2.949448 3.757625 2.411733 2.874144 4.770990 4.628506 4.329753 5.191334 3.704934 5.050555 4.516619 9.356565 0.000000 0.3372262 0.1803582 0.1269110 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= 227 227 227 229 229 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 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 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= 11628 NPrTT= 57051 LenC2= 9813 LenP2D= 30252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.15D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2144.50620953617 -2144.49072054752 0.015488988658 -2144.73952509643 -0.248804548911 -2144.57766189679 0.161863199633 -2144.87215743859 -0.294495541800 -2144.88317839554 -0.011020956946 -2144.88460038484 -0.001421989296 -2144.88480345038 -0.000203065548 -2144.88481051037 -0.000007059987 -2144.88472210204 0.000088408326 -2144.88472206089 0.000000041157 -2144.88472214149 -0.000000080599 -2144.88472252987 -0.000000388384 -2144.88472259099 -0.000000061119 -2144.88472259313 -0.000000002144 -2144.88472259337 -0.000000000237 -2144.88472259343 -0.000000000058 -2144.88472259338 0.000000000048 -2144.88472259 18 2.138995283922e+03 -8.739688866080e+03 2.619464154021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05701367e-01 -3.60256664e-01 1.18873496e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 8 8 8 8 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 0.001197620 0.038839533 0.000150775 -0.001124614 -0.038775055 -0.000007116 -0.031807382 -0.019845441 0.008182015 -0.001260926 0.014172943 0.028257076 -0.010969035 0.021557184 -0.016690882 0.030627138 0.010377309 -0.004375570 0.002123489 -0.011478412 -0.030619500 0.019167415 -0.036029165 -0.013776845 0.017433834 0.002948106 0.011491691 -0.014768817 0.018985496 0.009132428 -0.009892363 0.002816470 0.003608047 -0.004380808 -0.007651410 -0.002625905 0.005298065 0.011424990 0.005629484 0.010824859 -0.006403003 -0.002527724 -0.011222572 -0.016922146 0.000448737 -0.003219123 -0.009515122 0.001461881 0.006640307 0.016459803 -0.000984129 -0.004041327 0.005181980 -0.000490390 0.011190208 0.012092528 -0.003008310 0.003084063 0.000494139 -0.005451126 -0.002945327 -0.005490169 0.004477331 -0.008838953 -0.009946062 0.007584476 0.002605758 -0.001996613 -0.004171396 -0.001947917 0.000696575 -0.006216006 0.003483765 -0.004615431 -0.000612176 -0.000071640 -0.001520629 0.007650103 -0.004994775 0.000143872 0.002920064 0.004527694 -0.002201618 0.003404700 0.000936708 0.002103179 -0.004816917 0.003141955 -0.001479585 -0.002242673 -0.003104689 0.001274990 0.000881315 -0.007692612 0.014300764 0.003336541 0.038839533 0.012105311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2144.92247156699 -2144.92252011960 -0.000048552614 -2144.92251893976 0.000001179839 -2144.92252072528 -0.000001785516 -2144.92252074389 -0.000000018617 -2144.92252079499 -0.000000051094 -2144.92252079576 -0.000000000775 -2144.92252079585 -0.000000000087 -2144.92252079579 0.000000000063 -2144.92252080 9 2.137521653880e+03 -8.751515378241e+03 2.626419436488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726048 -100.722031 -100.718097 -18.835313 -18.826271 -18.790287 -18.772401 -10.055550 -10.005870 -10.003451 -9.996963 -9.992309 -9.989066 -9.983615 -9.963553 -9.949865 -9.946372 -9.916325 -9.910347 -9.204907 -9.200909 -9.196900 -7.031025 -7.027164 -7.023163 -7.016852 -7.016302 -7.012729 -7.012258 -7.008847 -7.008125 -1.035825 -1.004254 -0.961720 -0.939144 -0.852958 -0.814865 -0.794487 -0.766815 -0.754335 -0.731559 -0.700483 -0.671575 -0.640117 -0.630340 -0.603488 -0.572471 -0.555811 -0.526075 -0.508854 -0.494537 -0.480314 -0.467516 -0.459163 -0.442293 -0.434383 -0.424533 -0.412696 -0.408179 -0.402584 -0.396916 -0.386622 -0.384911 -0.378998 -0.370031 -0.366481 -0.361485 -0.357121 -0.354974 -0.342981 -0.324406 -0.320290 -0.314821 -0.304311 -0.296350 -0.292541 -0.286304 -0.280405 -0.276503 -0.275741 -0.254684 -0.243711 -0.234798 -0.217642 -0.086253 -0.071840 -0.062870 -0.061342 -0.026899 0.002032 0.009202 0.047262 0.054107 0.062390 0.069537 0.083421 0.094468 0.095841 0.108783 0.113003 0.120090 0.132994 0.136943 0.142310 0.146984 0.153422 0.155210 0.162361 0.169263 0.172966 0.184002 0.192458 0.197091 0.199911 0.212722 0.223488 0.232055 0.238941 0.251455 0.254895 0.268937 0.274380 0.276383 0.295657 0.315618 0.318792 0.321552 0.327621 0.330691 0.340523 0.344132 0.346201 0.349673 0.358456 0.365123 0.368833 0.372382 0.380305 0.391275 0.396422 0.400230 0.415139 0.420330 0.439239 0.458162 0.467737 0.471113 0.485120 0.499013 0.513165 0.517311 0.536847 0.541901 0.574715 0.583464 0.601093 0.623314 0.638404 0.641575 0.647754 0.668898 0.678079 0.682733 0.690386 0.703161 0.721511 0.736689 0.755254 0.763732 0.784185 0.797853 0.816183 0.827380 0.837875 0.849532 0.871424 0.872132 0.884900 0.900212 0.906958 0.924171 0.935852 0.964135 0.981023 0.984464 0.992556 1.018254 1.021401 1.037643 1.067440 1.071455 1.085277 1.105963 1.109941 1.128110 1.134750 1.138631 1.187095 1.207690 1.211229 1.250004 1.272448 1.298794 1.347113 1.411744 1.633178 1.688592 1.738821 1.807019 5.840030 5.843535 5.865246 5.877527 5.880845 5.896459 5.898636 5.905888 5.944772 8.719995 8.838561 8.895140 22.213786 22.388303 22.444188 22.477067 22.536773 22.557702 22.579208 22.609713 22.610172 22.624918 22.657013 22.755602 41.470120 41.491770 41.531698 41.546240 217.611816 217.745355 217.809859 137.016871 137.016873 137.016888 29.115748 29.115453 29.116506 29.118882 15.955971 15.955916 15.958469 15.955671 15.955782 15.955253 15.959399 15.958713 15.954097 15.953339 15.955466 15.955973 21.398349 21.398306 21.398417 20.478853 20.478662 20.478729 20.497882 20.498146 20.498008 20.498184 20.497935 20.498489 2.464069 2.541361 2.749078 2.616053 1.899273 2.415803 2.742003 2.429352 1.778811 1.681072 2.086328 2.328833 1.534547 1.570969 1.700206 1.711919 1.913493 1.669237 1.560109 1.351490 1.414744 1.693887 1.837316 1.539552 1.687014 1.899983 1.975074 1.491265 1.257489 1.313122 1.648567 1.700951 1.782766 1.334481 1.333935 1.499593 1.543367 1.552280 1.527694 1.783993 1.838236 2.136147 2.230603 2.307019 2.212274 2.228080 2.485788 2.504604 2.213146 2.357367 1.806412 2.240267 2.028572 2.244095 1.691630 2.642986 1.839352 2.856030 2.876584 2.155174 1.975078 2.059586 1.636132 2.036060 1.312466 1.316447 1.399101 1.447608 1.343146 1.593585 1.456730 1.908245 1.519493 1.341752 1.463672 1.315211 1.141459 1.459189 1.455732 1.390069 1.683183 1.421483 1.689122 1.489653 1.449125 1.879088 1.521110 1.662001 1.407899 1.499319 1.667518 1.451214 1.484385 1.787805 1.643653 1.994189 1.939984 1.864394 1.946392 1.724480 1.849223 1.870659 1.934413 1.856290 1.792510 2.054800 2.272363 2.236692 2.216130 2.152417 1.946297 2.189784 1.996488 1.878534 2.193812 2.680025 2.378476 2.453621 2.330474 2.526846 2.420109 2.434238 2.214105 2.692708 2.452345 3.196538 2.499882 2.965037 3.125273 2.600154 2.894849 3.045964 2.751166 3.184341 2.716752 2.662573 2.600510 2.730744 2.794088 2.918829 2.827360 2.807764 2.919105 3.045885 2.822986 2.936885 2.914258 2.887530 2.864740 2.803228 2.944960 2.850007 3.112422 3.046391 2.916535 2.791831 3.060643 2.742677 2.696935 2.787561 2.631914 2.846818 2.742652 3.028155 3.395170 2.786541 3.333849 3.319977 2.916153 3.155289 2.984476 3.215859 3.202599 3.124251 4.795048 5.080291 5.386206 5.406751 16.523472 16.519355 16.516598 16.516204 16.571788 16.545477 16.568325 16.563038 16.509723 34.821189 34.881840 34.914721 57.407013 57.406835 57.412589 57.406016 57.399216 57.408398 57.385552 57.385727 57.383631 57.394177 57.398434 57.385202 105.851658 105.848020 105.839922 105.840502 561.835211 561.977858 562.052657 2.137521653880D+03 PT6528.200S Tue May 9 19:31:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 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9PY 9PZ 10PX 10PY 10PZ 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 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|32 H 1S|2S 0.74384 1.22400 0.97484 1.00986 1.09375 0.92364 1.80179 1.78412 1.80134 0.22716 0.22869 0.22774 0.91385 0.68710 0.90200 0.91320 0.60053 0.94181 0.74384 1.22400 0.97486 1.00985 1.09254 0.92396 1.80130 1.78456 1.80142 0.22733 0.22866 0.22775 0.90618 0.69260 0.90290 0.91508 0.60891 0.94533 0.74384 1.22400 0.97483 1.00991 1.09339 0.92188 1.79290 1.79184 1.80254 0.22801 0.22798 0.22763 0.79919 0.78652 0.91751 0.75793 0.73659 0.96321 1.13242 0.85926 0.94764 0.91382 1.14427 1.07838 1.18564 0.36832 0.27825 0.40782 1.13236 0.85928 0.94856 0.91478 1.00180 1.13689 1.28388 0.20402 0.32658 0.43528 1.13237 0.85948 0.94856 0.90488 1.12445 1.09069 1.21971 0.40288 0.31841 0.42735 1.13255 0.85910 0.98081 0.85164 1.11399 1.19668 1.06020 0.38878 0.40355 0.20677 1.17453 0.81399 0.75442 0.53885 0.82478 0.84109 0.85710 0.05803 0.07950 0.06186 1.17444 0.81398 0.74507 0.59718 0.70664 0.93969 0.90577 0.02752 0.10010 0.11153 1.17465 0.81388 0.80657 0.25764 0.78133 0.78299 0.87099 0.12468 0.07959 0.05048 1.17439 0.81420 0.74324 0.61482 0.88095 0.83274 0.87978 0.15223 0.08921 0.15485 1.17420 0.81435 0.72401 0.70039 0.91104 0.89807 0.91866 0.18177 0.17049 0.19773 1.17420 0.81428 0.72563 0.71407 0.92366 0.84848 0.95260 0.19326 0.12575 0.23886 1.17439 0.81398 0.77494 0.23928 0.86247 0.84580 0.84225 -0.21531 -0.02107 0.12703 1.17440 0.81395 0.73547 0.74379 0.91172 0.79423 0.85539 0.09857 0.00755 0.23090 1.17427 0.81408 0.74745 0.50372 0.93942 0.88265 0.83058 0.16494 -0.05062 0.25304 1.17443 0.81391 0.73696 0.70957 0.91171 0.79069 0.84686 -0.06579 -0.00943 0.20403 1.17436 0.81406 0.75314 0.50880 0.93878 0.88269 0.80228 0.16287 -0.05934 0.20644 1.17440 0.81398 0.73714 0.68596 0.84569 0.84729 0.86763 -0.07134 0.01580 0.20972 0.51041 0.23030 0.51235 0.23980 0.51168 0.28874 0.51322 0.26657 0.50710 0.23137 0.50610 0.26899 0.50666 0.26920 0.50677 0.24490 0.50702 0.27590 0.50506 0.23508 0.50750 0.19316 0.50572 0.20964 0.48622 0.16907 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 Cl O O O O 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 0.000718 -0.011042 0.000286 -0.315823 -0.243433 -0.428774 -0.194067 -0.004136 -0.121901 0.257200 -0.336420 -0.690717 -0.710794 0.556219 -0.365953 -0.259545 -0.112941 -0.184075 -0.126278 0.259293 0.247854 0.199576 0.220215 0.261532 0.224915 0.224144 0.248334 0.217074 0.259862 0.299338 0.284635 0.344707 0.00000 5.13079124e-01 -1.01595983e-01 5.99908598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3041 -0.2582 1.5248 2.0230 -143.1314 -132.8915 -133.1857 -3.8300 0.0217 8.7426 -6.7285 3.5114 3.2172 -3.8300 0.0217 8.7426 2.8579 93.5685 -32.2430 86.8767 35.1672 -54.2593 40.8511 29.7911 -6.9988 20.5640 -7148.9729 -3240.0704 -579.5926 -146.9050 -361.5962 -157.3406 86.4438 -157.2913 91.4201 -1591.1055 -1202.9981 -642.6650 106.7241 -47.6976 -41.2797 0 -2144.9225208 6.541E-9 8.586E-6 -5.0024955,2.6106138,2.3918817,-2.8475439,0.0161233,6.4999065 C01 [X(C12H13Cl3O4)] 0.5130791 -0.101596 0.5999086 @ -0.000006597 0.000001460 -0.000003208 0.000005823 -0.000000730 0.000005479 0.000008824 0.000003536 0.000007589 0.000000998 0.000014325 0.000020403 -0.000015870 -0.000021334 -0.000001214 -0.000001837 0.000023609 -0.000011378 -0.000004721 0.000009781 -0.000005963 0.000006874 -0.000009390 -0.000013833 0.000010879 0.000006811 -0.000000053 -0.000000814 -0.000007044 -0.000010071 -0.000009661 0.000000045 0.000001601 0.000014602 0.000000696 0.000010851 0.000001493 -0.000012785 -0.000010887 0.000011522 0.000020055 0.000000528 0.000000979 -0.000018917 0.000006641 0.000012832 -0.000002820 0.000004574 -0.000018585 -0.000000456 -0.000001159 -0.000006281 0.000011674 -0.000001246 0.000006442 -0.000029299 0.000011854 0.000002944 -0.000000384 0.000002198 -0.000003640 -0.000001945 -0.000001730 0.000000974 0.000008237 -0.000001192 0.000001078 0.000001624 0.000001057 -0.000005048 -0.000002629 -0.000000366 -0.000002998 0.000002121 -0.000002832 -0.000002213 -0.000001904 0.000003152 -0.000002543 0.000007209 -0.000007781 -0.000003384 0.000005318 -0.000002295 -0.000003708 0.000004885 -0.000007461 -0.000004170 -0.000002312 -0.000000128 -0.000001246 -0.000005559 0.000003288 0.000007051 -0.000003879 0.000003582 314.48499999999984 AuxInfo=1/0/N:12,13,18,16,11,8,9,19,17,15,14,10,3,2,1,6,7,4,5/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClClOOOO1CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;s5;s4s7s9;s6s8;s8;s9;s5;s1s14;s14;s2s16;s15;s3s17s18;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s16;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000040779 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H13Cl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.48499999999984 0 1 AuxInfo=1/0/N:12,13,18,16,11,8,9,19,17,15,14,10,3,2,1,6,7,4,5/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClClOOOO1CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;s5;s4s7s9;s6s8;s8;s9;s5;s1s14;s14;s2s16;s15;s3s17s18;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s16;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1164.inp" -scrdir="/scratch/" chk=000040779-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 000040779 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 35 16 16 16 16 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000207 0.000062 0.073697 0.029657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.964305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.6518105436 240 544 240 84 84 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 0 314.48499999999984 AuxInfo=1/0/N:12,13,18,16,11,8,9,19,17,15,14,10,3,2,1,6,7,4,5/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClClOOOO1CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;s5;s4s7s9;s6s8;s8;s9;s5;s1s14;s14;s2s16;s15;s3s17s18;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s16;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421354 0.000000 5.534705 3.303773 0.000000 6.326291 4.853985 7.255653 0.000000 2.961623 5.253874 6.039666 3.523302 0.000000 9.088641 6.894738 9.770764 2.853458 6.178927 0.000000 5.289122 5.907886 7.427351 2.341363 3.000188 4.585481 0.000000 7.447877 5.265200 7.843503 1.519488 4.827538 2.487443 2.819347 0.000000 4.430566 5.442445 6.946842 2.406396 1.479468 4.809262 2.485309 3.833168 0.000000 5.230346 5.277311 7.094760 1.397850 2.486092 3.969505 1.245362 2.491378 1.543647 0.000000 8.684276 5.789504 8.725491 2.405196 5.924550 1.462330 4.229257 1.532973 4.753671 3.683946 0.000000 7.349400 4.429426 6.907220 2.492281 5.128001 3.862155 3.285572 1.531492 4.517971 3.188531 2.569493 0.000000 4.925857 6.964696 8.326812 3.439282 2.393422 5.226274 3.113894 4.743072 1.531294 2.526045 5.546157 5.684094 0.000000 2.797786 4.097027 4.648380 3.825728 1.394955 6.625277 3.594423 4.990568 2.474727 3.089604 6.090908 4.905348 3.712786 0.000000 1.806859 4.614503 4.089936 5.204616 2.397661 8.028167 4.650474 6.274535 3.758778 4.380879 7.438879 6.003110 4.772731 1.420876 0.000000 4.107717 2.766126 4.128458 3.353740 2.489570 6.046030 3.832528 4.367292 2.916518 3.142764 5.309383 4.086433 4.400820 1.415946 2.439027 0.000000 4.609783 1.812057 2.816412 4.491336 3.755606 7.040457 4.990735 5.249862 4.325042 4.433493 6.115624 4.610265 5.799954 2.448004 2.802971 1.409082 0.000000 2.775916 4.120734 2.777141 6.001708 3.699141 8.799849 5.646008 6.918960 4.933268 5.384125 8.033846 6.374241 6.086481 2.459683 1.403336 2.824166 2.434937 0.000000 4.095917 2.813739 1.807470 5.707917 4.233650 8.366846 5.793597 6.478109 5.165769 5.409470 7.453803 5.763112 6.524421 2.841230 2.436681 2.449401 1.407313 1.412160 0.000000 7.639247 6.220332 8.577108 2.118774 5.070394 2.707363 2.525449 1.105116 4.064466 2.605079 2.183753 2.192902 4.694702 5.439013 6.673780 5.057802 6.025127 7.434708 7.153373 0.000000 4.963452 5.024422 6.818262 2.400518 2.125113 4.580335 3.338918 3.918842 1.106603 2.174725 4.544597 4.626388 2.194298 2.718199 4.060791 2.772400 4.118774 5.076130 5.103987 4.388840 0.000000 8.684399 5.099743 8.208168 2.649223 5.980080 2.136819 4.777168 2.173253 4.889441 4.038144 1.110641 2.796171 5.852076 5.961956 7.294985 4.992872 5.653064 7.761379 7.041203 3.097239 4.458772 0.000000 9.567435 6.399195 9.358019 3.383267 6.884347 2.051622 4.902449 2.162317 5.760503 4.564573 1.102683 2.834513 6.521168 7.004888 8.307722 6.187047 6.878890 8.834888 8.196103 2.537072 5.620407 1.799337 0.000000 6.596952 4.452708 6.452477 2.774056 4.652078 4.665384 2.756819 2.182247 4.303591 2.964485 3.520313 1.102049 5.475936 4.389118 5.343447 3.772384 4.290336 5.725396 5.262365 2.513499 4.625533 3.803842 3.834886 0.000000 8.337670 5.149075 7.624795 3.453406 6.194775 4.176394 4.099197 2.168636 5.567780 4.170095 2.836363 1.105348 6.651389 5.970039 7.008861 5.139229 5.532432 7.304978 6.638046 2.557621 5.693033 3.165163 2.654599 1.784592 0.000000 7.331028 3.471304 6.220039 2.740561 5.183273 4.193011 3.958139 2.188997 4.660547 3.591136 2.830144 1.104739 5.984792 4.731055 5.805620 3.654935 3.961109 6.006244 5.198690 3.113118 4.547734 2.602538 3.200403 1.795617 1.790656 0.000000 4.742814 7.326898 8.457892 4.322578 2.612809 6.073716 4.123050 5.716873 2.166969 3.483223 6.436925 6.607730 1.102271 3.903094 4.791339 4.723921 6.068367 6.120034 6.670378 5.754777 2.531417 6.625841 7.455663 6.395396 7.616149 6.793584 0.000000 6.023182 7.419592 9.116020 3.364258 3.374302 4.536116 3.441910 4.552303 2.179287 2.792421 5.114644 5.728389 1.104282 4.599538 5.767211 5.058906 6.464951 7.031536 7.335026 4.442497 2.541351 5.497285 6.066926 5.699666 6.618064 6.079868 1.794033 0.000000 4.772667 7.491844 8.619323 3.918929 2.637426 5.745690 2.872304 5.028199 2.169281 2.751115 6.013410 5.888292 1.102126 3.998657 4.884683 4.857383 6.221148 6.242830 6.819008 4.773313 3.100646 6.457286 6.895187 5.519479 6.793174 6.338512 1.795198 1.795661 0.000000 4.988212 2.851991 4.973910 2.452345 2.783859 5.009274 3.530617 3.497559 2.614772 2.625616 4.289543 3.414592 4.133607 2.191229 3.441835 1.092314 2.157514 3.916092 3.426531 4.294833 2.261047 3.936355 5.208785 3.361058 4.490744 2.956565 4.587866 4.575677 4.715449 0.000000 2.902092 4.988767 2.898097 7.062796 4.565738 9.875931 6.542209 7.956053 5.893073 6.376178 9.104635 7.360882 6.938424 3.447984 2.168594 3.917010 3.426792 1.092847 2.175402 8.428791 6.085286 8.842522 9.886140 6.651864 8.251503 7.011370 6.896710 7.932606 7.012705 5.008925 0.000000 8.437374 6.654664 9.420510 2.452165 5.487275 0.991274 4.286295 2.656653 4.065707 3.484319 2.001625 4.087753 4.417623 6.020895 7.438282 5.539024 6.631991 8.282499 7.934072 2.949448 3.757626 2.411733 2.874143 4.770991 4.628506 4.329753 5.191334 3.704934 5.050555 4.516619 9.356566 0.000000 C12H13Cl3O4 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 0 314.48499999999984 AuxInfo=1/0/N:12,13,18,16,11,8,9,19,17,15,14,10,3,2,1,6,7,4,5/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClClOOOO1CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4;s5;s4s7s9;s6s8;s8;s9;s5;s1s14;s14;s2s16;s15;s3s17s18;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s16;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3372262 0.1803582 0.1269110 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= 11628 NPrTT= 57051 LenC2= 9813 LenP2D= 30252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.15D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2144.57065098888 -2144.50686136227 0.063789626611 -2144.73177969548 -0.224918333207 -2144.20031263936 0.531467056113 -2144.87721935927 -0.676906719907 -2144.91805724834 -0.040837889071 -2144.92213569457 -0.004078446226 -2144.92234599852 -0.000210303957 -2144.92236519433 -0.000019195809 -2144.92237562957 -0.000010435238 -2144.92245759571 -0.000081966139 -2144.92245768556 -0.000000089848 -2144.92245742718 0.000000258377 -2144.92245797362 -0.000000546436 -2144.92245802042 -0.000000046803 -2144.92245802245 -0.000000002032 -2144.92245802270 -0.000000000245 -2144.92245802274 -0.000000000040 -2144.92245802265 0.000000000088 -2144.92245802 19 2.137521805889e+03 -8.751515580003e+03 2.626419505548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205982. 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= 28920 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= 1.32D-14 1.01D-09 XBig12= 3.88D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.32D-14 1.01D-09 XBig12= 1.03D+02 3.08D+00. 96 vectors produced by pass 2 Test12= 1.32D-14 1.01D-09 XBig12= 9.19D-01 1.72D-01. 96 vectors produced by pass 3 Test12= 1.32D-14 1.01D-09 XBig12= 1.25D-03 3.58D-03. 78 vectors produced by pass 4 Test12= 1.32D-14 1.01D-09 XBig12= 2.70D-07 4.51D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.01D-09 XBig12= 2.06D-11 3.97D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.01D-09 XBig12= 4.98D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.951 -5.015 216.003 13.498 2.137 105.164 314.381 -9.136 403.981 34.564 26.616 187.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476S Tue May 9 19:42:11 2017 -100.72606 -100.72203 -100.71810 -18.83531 -18.82627 -18.79029 -18.77240 -10.05555 -10.00586 -10.00345 -9.99696 -9.99231 -9.98907 -9.98360 -9.96355 -9.94986 -9.94637 -9.91632 -9.91034 -9.20492 -9.20090 -9.19690 -7.03103 -7.02716 -7.02316 -7.01686 -7.01631 -7.01272 -7.01225 -7.00885 -7.00812 -1.03583 -1.00425 -0.96172 -0.93914 -0.85296 -0.81486 -0.79449 -0.76681 -0.75433 -0.73156 -0.70048 -0.67157 -0.64011 -0.63034 -0.60349 -0.57247 -0.55581 -0.52607 -0.50885 -0.49454 -0.48031 -0.46751 -0.45916 -0.44229 -0.43438 -0.42454 -0.41270 -0.40817 -0.40258 -0.39692 -0.38662 -0.38491 -0.37900 -0.37003 -0.36648 -0.36148 -0.35712 -0.35497 -0.34298 -0.32441 -0.32029 -0.31482 -0.30431 -0.29635 -0.29254 -0.28631 -0.28040 -0.27650 -0.27574 -0.25469 -0.24371 -0.23480 -0.21764 -0.08626 -0.07184 -0.06287 -0.06134 -0.02690 0.00204 0.00920 0.04725 0.05411 0.06238 0.06954 0.08343 0.09447 0.09584 0.10879 0.11300 0.12010 0.13299 0.13694 0.14231 0.14698 0.15342 0.15522 0.16235 0.16926 0.17297 0.18399 0.19247 0.19709 0.19991 0.21271 0.22351 0.23205 0.23892 0.25144 0.25489 0.26894 0.27438 0.27637 0.29565 0.31560 0.31879 0.32156 0.32761 0.33070 0.34053 0.34414 0.34619 0.34967 0.35845 0.36513 0.36884 0.37238 0.38030 0.39128 0.39643 0.40025 0.41515 0.42034 0.43926 0.45821 0.46777 0.47113 0.48514 0.49904 0.51314 0.51732 0.53685 0.54190 0.57470 0.58347 0.60110 0.62332 0.63841 0.64159 0.64776 0.66890 0.67810 0.68274 0.69040 0.70317 0.72149 0.73670 0.75525 0.76374 0.78420 0.79786 0.81619 0.82740 0.83788 0.84956 0.87142 0.87215 0.88491 0.90021 0.90696 0.92418 0.93584 0.96413 0.98102 0.98447 0.99256 1.01825 1.02140 1.03764 1.06744 1.07145 1.08526 1.10597 1.10994 1.12806 1.13473 1.13862 1.18707 1.20769 1.21122 1.24999 1.27244 1.29879 1.34713 1.41175 1.63318 1.68857 1.73880 1.80704 5.84004 5.84353 5.86526 5.87754 5.88084 5.89647 5.89866 5.90591 5.94477 8.71999 8.83856 8.89513 22.21379 22.38830 22.44419 22.47707 22.53677 22.55770 22.57921 22.60971 22.61017 22.62492 22.65701 22.75560 41.47012 41.49177 41.53170 41.54624 217.61181 217.74535 217.80986 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 Cl O O O O 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 0.000665 -0.011035 0.000287 -0.315772 -0.243493 -0.428771 -0.194052 -0.004064 -0.121817 0.257033 -0.336294 -0.690875 -0.710782 0.556410 -0.365825 -0.259707 -0.112974 -0.184146 -0.126247 0.259256 0.247859 0.199551 0.220197 0.261561 0.224946 0.224164 0.248331 0.217065 0.259855 0.299334 0.284645 0.344693 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 Cl O O O O C C C C C C C C C C C C 0.000665 -0.011035 0.000287 -0.315772 -0.243493 -0.084078 -0.194052 0.255192 0.126042 0.257033 0.083453 0.019797 0.014469 0.556410 -0.365825 0.039627 -0.112974 0.100499 -0.126247 0.00000 -5.43970119e-01 -1.69025982e-01 -5.55666036e-01 1.98950996e+02 -5.01487361e+00 2.16002910e+02 1.34982905e+01 2.13673860e+00 1.05164395e+02 -11.6195 -3.4871 -1.3272 -0.0028 -0.0020 -0.0008 14.5337 26.5553 33.7736 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 13.6193 26.4398 33.7543 52.4020 69.1204 72.9960 93.8156 117.7330 141.7567 143.4931 169.1525 180.9035 191.2420 212.2238 221.9543 230.9659 233.7346 246.4207 280.4302 294.4440 319.5172 346.1062 360.9805 387.8959 398.5740 437.7303 448.0309 453.8420 498.3792 521.7207 553.1104 606.0055 655.2763 671.0971 694.3591 707.2527 715.6331 763.9549 823.3139 849.8992 854.4943 867.8876 890.7601 919.3611 931.0849 998.6159 1022.2635 1035.1977 1038.8848 1074.7078 1092.5038 1112.7972 1125.4878 1136.9743 1143.3621 1196.7919 1230.6634 1252.3578 1293.9933 1310.9361 1315.6674 1322.7279 1331.8814 1340.4127 1373.0721 1381.8578 1392.5165 1395.1443 1455.4280 1456.5836 1459.8536 1469.9134 1473.0868 1480.7766 1557.1665 1589.0873 1658.8323 2968.8790 2993.9888 3004.6052 3016.7379 3047.0977 3083.3842 3092.1734 3105.3378 3108.2505 3121.9815 3176.0012 3180.9844 3557.6769 6.2607 7.9590 6.2023 6.0598 10.1713 7.3210 5.9331 5.8559 2.7884 5.8284 8.0956 19.6596 3.8472 2.6912 1.2606 1.4802 2.7301 3.0705 5.3528 7.1042 15.0006 4.4436 5.1729 2.5044 1.8173 4.2644 3.1889 5.1831 3.9667 6.5185 5.0448 10.3337 7.9549 3.7124 3.5315 5.8496 7.9221 4.1896 4.4304 1.5235 4.5545 1.3824 2.0635 1.3831 4.0512 3.6209 2.2871 2.6839 4.1185 2.1224 2.9522 2.1394 1.9582 1.9172 1.8567 1.4246 4.6318 1.2585 1.4378 1.3777 1.3398 1.3494 5.2215 1.3026 9.6154 1.3162 1.2132 1.2125 1.5198 1.4859 1.0980 1.0726 1.0545 1.0473 8.5683 8.4772 10.0752 1.0683 1.0369 1.0357 1.0853 1.0863 1.0968 1.0978 1.0994 1.1005 1.1017 1.0918 1.0931 1.0656 0.0007 0.0033 0.0042 0.0098 0.0286 0.0230 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