Gaussian 09 GINC-KIMIK2029 CBGUSER 000200986 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.22516099999984 0 1 AuxInfo=1/0/N:19,16,17,20,18,14,15,11,12,13,10,9,5,6,8,7,4,3,2,1/E:(2,3)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s1;s10;s10;s4;s11s13;s12s13;s9;s9;s7;s18;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19766.inp" -scrdir="/scratch/" chk=000200986.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 000200986 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 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 9 10 3 4 7 8 13 18 20 16 17 11 12 14 21 15 22 14 15 23 24 25 26 27 28 29 30 19 31 32 33 34 35 36 37 38 1.449 1.4493 1.7257 1.739 1.895 1.6649 1.6329 1.6394 1.3887 1.471 1.4516 1.4805 1.4805 1.3984 1.3997 1.3957 1.0973 1.3938 1.097 1.4016 1.4039 1.0934 1.0883 1.1017 1.1078 1.105 1.1017 1.105 1.108 1.515 1.1071 1.1075 1.0967 1.0983 1.1011 1.1014 1.0983 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 25 25 26 9 9 9 28 28 29 7 7 7 19 19 31 18 18 18 33 33 34 8 8 8 36 36 37 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 9 10 9 10 10 4 7 8 7 8 8 13 18 20 16 17 17 11 12 12 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 121.385 106.6284 108.0186 106.6336 107.899 105.1756 115.641 118.5965 118.3773 100.7929 99.2156 100.9125 118.1415 116.544 115.7941 115.4516 115.474 114.1134 119.7876 119.7813 120.4202 120.5767 120.0212 119.3974 120.3409 120.0785 119.5796 122.4298 114.7047 122.6906 117.8421 120.6491 121.4892 118.0787 121.8942 120.0252 114.3197 109.2717 109.5072 109.2358 107.8046 106.3985 114.3226 109.4931 109.2897 107.8107 109.2259 106.3948 102.5764 108.2864 109.8481 112.231 112.2747 111.2041 111.4778 111.6894 110.9557 108.0707 107.8842 106.5447 101.7364 111.7704 110.701 110.054 109.9108 112.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 4 4 15 15 4 4 14 14 7 7 7 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 20 20 20 14 15 19 31 32 36 37 38 25 26 27 25 26 27 28 29 30 28 29 30 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 33 34 35 33 34 35 33 34 35 177.5245 -45.7628 46.4928 -176.7945 -67.9249 68.7878 -155.0988 23.7034 -22.2116 156.5905 91.3216 -89.8762 -55.8088 73.388 176.4596 -54.3993 178.3251 76.6249 -47.8057 78.0613 -178.9662 -54.1732 130.516 175.0703 -66.1147 55.5045 177.2047 59.8114 -66.0297 74.1413 -48.6115 -164.7889 -63.1574 174.0898 57.9124 -74.4674 164.4634 48.2882 62.8214 -58.2478 -174.423 -178.9962 1.793 2.2094 -177.0014 178.7383 -1.6286 -2.4672 177.1658 -0.3743 -178.7861 178.8414 0.4295 0.8797 -179.6358 -178.7552 0.7292 -176.1776 2.2202 -1.2403 177.1575 176.2864 -3.2081 0.9893 -178.5052 172.2811 -66.7061 52.0113 56.2741 177.287 -63.9956 -69.8591 51.1538 169.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 228 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 11792 LenP2D= 35176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.81D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00219 0.00474 0.00492 0.00643 0.00657 0.00963 0.01128 0.01382 0.01777 0.01838 0.02058 0.02075 0.02100 0.02111 0.02132 0.02141 0.02321 0.02378 0.02553 0.02919 0.05528 0.05645 0.05722 0.05806 0.06912 0.06990 0.07725 0.07744 0.09668 0.10269 0.10630 0.10713 0.11141 0.12101 0.12608 0.13286 0.13868 0.14471 0.15809 0.15869 0.15974 0.15987 0.15994 0.15998 0.16001 0.16003 0.16005 0.16015 0.16030 0.16071 0.16087 0.16136 0.16257 0.16863 0.17440 0.18310 0.19591 0.20127 0.20929 0.21560 0.21972 0.22197 0.22595 0.23037 0.23812 0.24469 0.25046 0.25198 0.25520 0.26459 0.28126 0.30973 0.32831 0.32866 0.32889 0.32936 0.33139 0.33156 0.33291 0.33498 0.33551 0.33611 0.33870 0.33901 0.33985 0.33990 0.34019 0.34103 0.34343 0.34455 0.34625 0.35032 0.35849 0.37965 0.39198 0.41471 0.42076 0.42286 0.44741 0.45559 0.45761 0.45943 0.46693 0.47084 0.48820 0.63980 0.96138 RFO step: Lambda=-9.54998170D-09. 1 2 3 0.00142682 0.00000212 0.00000000 0.00000164 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.07281 3.07267 3.58939 3.57974 3.88955 3.30903 3.24679 3.24961 2.67021 2.83856 2.80209 2.79845 2.79844 2.65674 2.65804 2.66542 2.06872 2.66382 2.06862 2.67455 2.67180 2.06802 2.06620 2.10429 2.08372 2.08839 2.10456 2.08830 2.08369 2.88017 2.08831 2.09177 2.08929 2.08457 2.08363 2.07789 2.08907 2.08491 2.15950 1.83238 1.86483 1.83314 1.86856 1.89349 2.05755 2.07493 2.05640 1.73239 1.72312 1.75386 2.15296 2.06084 2.07685 1.93239 1.93109 2.01808 2.06808 2.06344 2.15141 2.06673 2.10038 2.11527 2.06263 2.10106 2.11914 2.13499 2.02120 2.12523 2.07750 2.10827 2.09700 2.08257 2.11918 2.08135 1.99114 1.89860 1.87151 1.92045 1.89490 1.88389 1.99080 1.87136 1.89965 1.89474 1.92005 1.88391 1.84902 1.88588 1.89706 1.95642 1.95949 1.91271 1.91193 1.93664 1.93268 1.89227 1.89362 1.89571 1.82511 1.93392 1.91875 1.92885 1.92699 1.92795 -3.13046 -0.86953 0.85163 3.11256 -1.14174 1.11920 -2.74425 0.37424 -0.39830 2.72018 1.57168 -1.59303 -0.86500 1.40031 -3.09883 -0.96890 3.06038 1.30195 -0.68999 1.54461 -2.97257 -0.68107 2.52320 3.06101 -1.12253 0.95185 2.87899 0.80054 -1.33554 1.35906 -0.79213 -2.82530 -0.85460 -3.00579 1.24422 -1.34425 2.84063 0.80698 0.87007 -1.22824 3.02129 3.13379 0.03480 0.01655 -3.08244 3.14083 -0.02882 -0.02505 3.08848 0.00444 -3.10608 3.10306 -0.00747 0.01235 3.14004 -3.10088 0.02682 -3.09172 0.01902 -0.01649 3.09424 3.08720 -0.04080 0.00790 -3.12010 3.12985 -1.06465 1.04197 1.07679 -3.11771 -1.01110 -1.08511 1.00358 3.11019 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00006 -0.00028 -0.00032 -0.00029 -0.00023 -0.00027 -0.00024 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00012 0.00012 0.00002 0.00002 -0.00012 -0.00009 -0.00002 0.00001 -0.00103 -0.00093 -0.00093 -0.00095 -0.00085 -0.00084 -0.00092 -0.00082 -0.00082 3.07277 3.07268 3.58938 3.57983 3.88965 3.30913 3.24680 3.24958 2.67016 2.83848 2.80205 2.79840 2.79839 2.65674 2.65802 2.66541 2.06872 2.66383 2.06862 2.67456 2.67180 2.06803 2.06621 2.10430 2.08372 2.08839 2.10456 2.08830 2.08370 2.88020 2.08830 2.09180 2.08929 2.08456 2.08365 2.07790 2.08906 2.08491 2.15947 1.83241 1.86484 1.83316 1.86858 1.89341 2.05754 2.07494 2.05638 1.73231 1.72315 1.75394 2.15288 2.06090 2.07689 1.93239 1.93111 2.01814 2.06808 2.06343 2.15143 2.06672 2.10039 2.11527 2.06262 2.10109 2.11912 2.13495 2.02126 2.12522 2.07751 2.10829 2.09697 2.08258 2.11917 2.08135 1.99116 1.89862 1.87155 1.92044 1.89487 1.88385 1.99081 1.87141 1.89966 1.89475 1.92003 1.88386 1.84907 1.88579 1.89715 1.95642 1.95944 1.91271 1.91194 1.93670 1.93262 1.89232 1.89356 1.89572 1.82512 1.93393 1.91877 1.92884 1.92696 1.92794 -3.13034 -0.86932 0.85175 3.11277 -1.14161 1.11940 -2.74425 0.37422 -0.39832 2.72016 1.57166 -1.59305 -0.86469 1.40056 -3.09851 -0.96993 3.05943 1.30097 -0.68950 1.54511 -2.97214 -0.68170 2.52267 3.05884 -1.12472 0.94967 2.87891 0.80046 -1.33563 1.35906 -0.79214 -2.82530 -0.85466 -3.00586 1.24416 -1.34452 2.84031 0.80668 0.86985 -1.22851 3.02105 3.13378 0.03481 0.01655 -3.08243 3.14085 -0.02882 -0.02504 3.08848 0.00444 -3.10609 3.10303 -0.00750 0.01235 3.14002 -3.10087 0.02680 -3.09159 0.01914 -0.01647 3.09426 3.08708 -0.04089 0.00788 -3.12009 3.12882 -1.06558 1.04104 1.07584 -3.11856 -1.01194 -1.08603 1.00275 3.10938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.009751 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686046e-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 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 9 10 3 4 7 8 13 18 20 16 17 11 12 14 21 15 22 14 15 23 24 25 26 27 28 29 30 19 31 32 33 34 35 36 37 38 1.6261 1.626 1.8994 1.8943 2.0583 1.7511 1.7181 1.7196 1.413 1.5021 1.4828 1.4809 1.4809 1.4059 1.4066 1.4105 1.0947 1.4096 1.0947 1.4153 1.4139 1.0944 1.0934 1.1135 1.1027 1.1051 1.1137 1.1051 1.1026 1.5241 1.1051 1.1069 1.1056 1.1031 1.1026 1.0996 1.1055 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 25 25 26 9 9 9 28 28 29 7 7 7 19 19 31 18 18 18 33 33 34 8 8 8 36 36 37 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 9 10 9 10 10 4 7 8 7 8 8 13 18 20 16 17 17 11 12 12 14 21 21 15 22 22 14 15 15 13 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 123.7303 104.9874 106.8468 105.0312 107.0608 108.489 117.8891 118.8848 117.8232 99.2589 98.7276 100.4887 123.3557 118.0775 118.9946 110.718 110.6434 115.6275 118.4924 118.2266 123.2669 118.4152 120.3427 121.196 118.1799 120.382 121.4179 122.3261 115.8063 121.7669 119.0318 120.7947 120.1494 119.3225 121.4201 119.2526 114.0841 108.7819 107.2296 110.0336 108.5695 107.9392 114.0645 107.2208 108.8418 108.5609 110.0107 107.94 105.9413 108.053 108.6934 112.0946 112.2704 109.59 109.5456 110.9611 110.7346 108.4192 108.4962 108.6162 104.5709 110.8055 109.936 110.5151 110.4082 110.4633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 4 4 15 15 4 4 14 14 7 7 7 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 20 20 20 14 15 19 31 32 36 37 38 25 26 27 25 26 27 28 29 30 28 29 30 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 33 34 35 33 34 35 33 34 -179.3622 -49.8202 48.7947 178.3367 -65.4168 64.1252 -157.2337 21.4422 -22.8211 155.8548 90.0504 -91.2737 -49.5611 80.2319 -177.5501 -55.5139 175.3466 74.5961 -39.5337 88.4999 -170.3157 -39.0222 144.5687 175.3829 -64.3164 54.537 164.9539 45.8674 -76.521 77.8685 -45.3854 -161.8778 -48.9649 -172.2188 71.2888 -77.0196 162.7559 46.2363 49.8514 -70.3731 173.1073 179.5531 1.9936 0.9484 -176.611 179.9565 -1.6514 -1.4354 176.9568 0.2547 -177.9655 177.7924 -0.4278 0.7074 179.9113 -177.6672 1.5366 -177.1422 1.0897 -0.9449 177.2871 176.8836 -2.3378 0.4526 -178.7688 179.3272 -60.9997 59.7004 61.6954 -178.6316 -57.9315 -62.1723 57.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.22516099999984 AuxInfo=1/0/N:19,16,17,20,18,14,15,11,12,13,10,9,5,6,8,7,4,3,2,1/E:(2,3)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s1;s10;s10;s4;s11s13;s12s13;s9;s9;s7;s18;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.011659 0.000000 6.906393 1.895042 0.000000 5.885936 3.015592 1.664927 0.000000 1.449000 7.831045 7.683447 6.462679 0.000000 1.449273 7.679751 7.420093 6.495734 2.527310 0.000000 7.000334 3.036444 1.632947 2.541007 7.959684 7.192399 0.000000 8.311804 3.038409 1.639400 2.516719 8.959398 8.838233 2.523436 0.000000 1.725735 6.943682 7.293072 6.558196 2.551258 2.551552 7.502242 8.815841 0.000000 1.739045 5.481729 5.210990 4.147203 2.585112 2.583386 5.393462 6.580342 2.752036 0.000000 2.719560 4.963033 4.503422 3.689711 3.835485 2.926669 4.331458 5.931410 3.558981 1.398390 0.000000 2.720598 5.164380 4.898738 3.629359 2.935612 3.840015 5.464831 6.096914 3.545490 1.399741 2.428367 0.000000 4.500907 3.453454 2.623277 1.388729 5.141845 5.137734 3.137478 3.839677 5.214430 2.761943 2.395825 2.399144 0.000000 4.022855 3.939154 3.175057 2.445557 4.982161 4.309119 3.005052 4.562057 4.758772 2.426795 1.395747 2.817525 1.401619 0.000000 4.020230 4.189302 3.719782 2.351444 4.315347 4.981121 4.503306 4.778075 4.743609 2.423451 2.812363 1.393831 1.403930 2.461941 0.000000 2.714073 6.564009 7.050935 6.626315 3.890156 2.978307 7.074546 8.659103 1.480540 3.294619 3.541243 4.291252 5.352905 4.642386 5.239595 0.000000 2.714403 6.753998 7.338126 6.608497 2.972807 3.890354 7.854391 8.795715 1.480537 3.304529 4.319815 3.531011 5.370089 5.274632 4.635695 2.484962 0.000000 8.128796 3.489143 2.641474 3.934480 9.195797 8.216559 1.471031 3.179083 8.461078 6.611874 5.463557 6.790874 4.531196 4.252647 5.879042 7.821496 8.841909 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74089 1.22759 0.97484 1.00648 1.14644 0.39991 1.80023 1.80083 1.79867 0.20804 0.20682 0.20897 0.75650 0.76575 0.73009 0.42472 0.19761 0.44199 0.74108 1.22730 0.97772 1.00928 1.07359 0.92265 1.80345 1.80352 1.79031 0.21030 0.21023 0.21217 0.76054 0.76221 0.60398 0.82251 0.81829 0.39386 0.74225 1.22730 0.95387 1.02563 1.02794 0.37407 1.82983 1.83037 1.83368 0.16543 0.16518 0.16175 0.56009 0.56734 0.65285 0.42367 0.37982 0.30253 1.13226 0.85942 0.93078 0.94333 1.01902 1.28013 1.17153 0.24100 0.48400 0.42158 1.13252 0.85906 0.95652 1.02185 1.17418 1.08661 1.15299 0.40618 0.36518 0.40504 1.13252 0.85906 0.95648 1.02169 1.24757 0.96677 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1.17420 0.81435 0.72769 0.67373 0.93211 0.86848 0.92961 0.21920 0.11470 0.21480 1.17434 0.81436 0.75037 0.66613 0.97927 0.67818 0.98693 0.20155 0.04268 0.18706 0.50797 0.21314 0.50846 0.21128 0.50603 0.18648 0.51204 0.21995 0.51385 0.26113 0.50511 0.22122 0.50818 0.24799 0.51399 0.26127 0.50818 0.24779 0.50494 0.22068 0.51290 0.24982 0.51091 0.25555 0.51029 0.27147 0.51126 0.26120 0.50785 0.24869 0.51161 0.24264 0.51066 0.24618 0.51349 0.24101 6.4393 1.1785 3.8719 7.6057 -153.5126 -128.0817 -147.7056 -7.2782 -16.4589 -6.0691 -10.4126 15.0182 -4.6056 -7.2782 -16.4589 -6.0691 202.3629 -24.4473 -19.1451 46.5711 19.4357 81.0263 -31.4099 -24.2545 -8.3014 -8.2432 -9599.9272 -1709.6136 -1120.6008 -262.9574 -403.3578 -207.6889 -31.6987 -210.7898 13.6349 -1646.2035 -1763.2136 -495.9189 -42.7312 -90.2719 -85.7465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.22516099999984 AuxInfo=1/0/N:19,16,17,20,18,14,15,11,12,13,10,9,5,6,8,7,4,3,2,1/E:(2,3)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s1;s10;s10;s4;s11s13;s12s13;s9;s9;s7;s18;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.463211 0.000000 7.252760 2.058260 0.000000 6.070640 3.267172 1.751062 0.000000 1.626061 8.481639 8.111301 6.698037 0.000000 1.625986 8.019352 7.750919 6.741013 2.867786 0.000000 7.463652 3.256513 1.718128 2.643162 8.446903 7.615714 0.000000 8.655102 3.239992 1.719620 2.633842 9.324901 9.235069 2.642869 0.000000 1.899422 7.586840 7.879457 6.933229 2.801665 2.802422 8.308258 9.372030 0.000000 1.894314 5.789356 5.397532 4.176873 2.831591 2.835418 5.698614 6.763831 3.078686 0.000000 2.847076 5.058450 4.644603 3.747171 4.088237 3.107450 4.659258 6.157149 3.848063 1.405884 0.000000 2.843813 5.696865 5.165189 3.694002 3.090846 4.085206 5.773967 6.287140 3.857178 1.406573 2.474754 0.000000 4.660627 3.755330 2.789929 1.413012 5.359902 5.367402 3.384407 4.008560 5.567084 2.766328 2.435180 2.436825 0.000000 4.162470 3.959578 3.265722 2.477597 5.219799 4.496218 3.310885 4.770056 5.075620 2.419335 1.410478 2.849431 1.415309 0.000000 4.157834 4.740126 3.967512 2.394785 4.481811 5.218436 4.751457 4.935258 5.076694 2.416234 2.844396 1.409632 1.413857 2.471649 0.000000 2.791232 7.030337 7.566901 6.926123 4.101727 3.100456 7.897679 9.178863 1.480878 3.495781 3.732080 4.502510 5.626757 4.881367 5.485538 0.000000 2.789996 7.466806 7.868774 6.869202 3.107394 4.101301 8.585936 9.236257 1.480869 3.479780 4.469189 3.730103 5.601125 5.457625 4.864146 2.506588 0.000000 8.709145 3.740543 2.763634 4.078757 9.800639 8.714222 1.502103 3.304935 9.446650 7.018742 5.864363 7.203599 4.833479 4.599581 6.215305 8.863376 9.786388 0.000000 8.941237 5.092294 4.040293 5.009660 10.077514 8.684892 2.415951 4.605388 9.832628 7.397121 6.143079 7.769129 5.548157 5.049527 6.935984 9.222883 10.370996 1.524119 0.000000 9.318331 3.592712 2.761841 3.445608 9.865443 10.092538 4.052752 1.482803 9.869689 7.450234 7.040511 6.774793 4.762114 5.728243 5.396017 9.745071 9.516902 4.629678 6.012792 0.000000 2.952080 5.617917 5.331226 4.656328 4.408769 2.646148 5.091538 6.909985 3.854352 2.174830 1.094719 3.456804 3.438441 2.188018 3.938195 3.477677 4.781780 6.116723 6.190658 7.882258 0.000000 2.946881 6.601704 6.113684 4.581101 2.622112 4.399753 6.807608 7.112086 3.867946 2.175827 3.457037 1.094667 3.440433 3.943218 2.189543 4.817247 3.492858 8.254561 8.834599 7.461177 4.344655 0.000000 5.030284 3.698875 2.962693 2.731873 6.197323 5.098844 2.563791 4.524256 5.877092 3.421143 2.183470 3.943086 2.180948 1.094350 3.457342 5.464528 6.363532 3.684321 4.034915 5.654275 2.537787 5.036529 0.000000 5.032232 5.037166 4.188657 2.583339 5.094792 6.201313 5.184887 4.807669 5.880128 3.422220 3.937304 2.188498 2.169176 3.450629 1.093388 6.390523 5.450018 6.643877 7.478869 5.024692 5.031095 2.550373 4.342729 0.000000 3.198185 5.957498 6.625057 6.124958 4.557029 3.651035 7.050882 8.247603 2.186056 3.258093 3.284712 4.167541 4.915318 4.205335 4.917102 1.113545 2.769233 7.983605 8.460463 8.779388 3.179021 4.650379 4.739587 5.813717 0.000000 2.816069 7.354954 7.744535 7.137291 4.286746 2.509984 7.833369 9.394116 2.111949 3.637406 3.626637 4.863205 5.825158 4.867300 5.840959 1.102655 3.430326 8.736327 8.915613 10.108328 3.070311 5.276283 5.324055 6.832034 1.815788 0.000000 3.739808 7.685980 8.426100 7.877771 4.874865 4.002754 8.817107 10.042366 2.093754 4.563738 4.812849 5.477688 6.619292 5.905633 6.451088 1.105127 2.826462 9.712834 10.103249 10.534587 4.527289 5.698354 6.443086 7.300875 1.801409 1.785444 0.000000 3.188349 6.476744 6.969827 6.050055 3.653227 4.544613 7.824870 8.306054 2.185922 3.229520 4.112534 3.281735 4.875631 4.869020 4.182569 2.774730 1.113685 9.015066 9.721297 8.513094 4.591323 3.203880 5.768528 4.720683 2.570767 3.757249 3.198662 0.000000 3.741139 8.104319 8.708715 7.816367 4.013367 4.878477 9.475342 10.089462 2.093597 4.547715 5.441714 4.810097 6.589125 6.418665 5.885447 2.818772 1.105079 10.613940 11.228973 10.297784 5.659732 4.541823 7.269361 6.423453 3.177351 3.809410 2.691318 1.801387 0.000000 2.822325 8.057818 8.249097 7.060038 2.524821 4.295589 8.982080 9.503476 2.112695 3.625535 4.840437 3.617708 5.799133 5.819101 4.844884 3.431652 1.102643 10.272368 10.842775 9.751365 5.256288 3.074604 6.810950 5.305161 3.758762 4.211274 3.811948 1.815640 1.785406 0.000000 9.564341 4.086032 3.010147 4.408835 10.564751 9.665071 2.122817 2.940110 10.317108 7.804479 6.741544 7.830346 5.402947 5.408079 6.715025 9.793706 10.555128 1.105085 2.193443 4.169500 7.090614 8.839116 4.593798 6.984336 8.884550 9.726800 10.641909 9.731082 11.388487 10.997753 0.000000 8.739562 3.242914 2.942475 4.444396 9.932662 8.747129 2.132460 3.735979 9.264123 7.108288 5.919562 7.372292 5.072568 4.730182 6.452325 8.543846 9.590902 1.106918 2.197029 4.870417 6.103303 8.434273 3.796752 6.933398 7.609822 8.452627 9.306603 8.791630 10.335397 10.178662 1.807416 0.000000 9.931789 5.731485 4.897562 6.026971 11.117202 9.608620 3.391370 5.326296 10.752719 8.427612 7.140209 8.835115 6.604172 6.080412 8.001804 10.053296 11.314826 2.161669 1.105607 6.655037 7.114217 9.907412 5.037072 8.533136 9.277762 9.718824 10.884093 10.657142 12.134646 11.833995 2.541037 2.547689 0.000000 8.222841 5.167711 4.285632 5.067209 9.444260 7.831620 2.671990 5.189627 9.097293 6.811401 5.485785 7.361548 5.321513 4.565246 6.702451 8.430468 9.753384 2.177769 1.103108 6.601861 5.378428 8.440693 3.500754 7.383695 7.731003 8.038767 9.302011 9.181675 10.594288 10.261005 3.109326 2.538480 1.791626 0.000000 9.080238 5.723086 4.323964 5.027118 10.093577 8.831054 2.657394 4.646967 10.151637 7.521252 6.349896 7.807546 5.625745 5.251097 6.944284 9.678398 10.687117 2.174540 1.102611 6.100002 6.462687 8.832792 4.338956 7.421487 8.971935 9.353169 10.620924 10.069118 11.607565 11.058846 2.533813 3.109937 1.792091 1.791410 0.000000 10.330825 4.533620 3.634548 4.356893 10.844007 11.071907 4.652181 2.056242 10.942433 8.451724 8.017692 7.759919 5.726945 6.675746 6.362614 10.822910 10.596792 5.016253 6.333891 1.099571 8.840606 8.426346 6.532473 5.937688 9.860139 11.159263 11.622319 9.598966 11.386193 10.803771 4.336375 5.346101 6.867874 7.061855 6.331808 0.000000 9.438824 3.045991 2.916221 3.875477 10.079221 10.227224 4.348658 2.141331 9.784961 7.613997 7.172919 7.011336 5.047590 5.905125 5.703444 9.550561 9.388582 4.774067 6.257698 1.105487 7.970052 7.711663 5.801897 5.409988 8.528918 9.968824 10.255738 8.338415 10.082375 9.721162 4.383978 4.760261 6.824840 6.791671 6.528469 1.811948 0.000000 8.901655 4.021046 3.140149 3.249450 9.289035 9.810335 4.549601 2.128748 9.479281 7.066529 6.859606 6.219371 4.477265 5.638812 4.838044 9.511085 9.019473 5.384708 6.702127 1.103285 7.795651 6.786587 5.772203 4.286274 8.597042 9.938772 10.310516 8.029181 9.814641 9.151825 5.040455 5.668918 7.448490 7.198678 6.710799 1.808965 1.814428 0.000000 0.4802978 0.1092894 0.1042722 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 11471 LenP2D= 33755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1995.88187564175 -1995.88093060839 0.000945033357 -1996.42177200195 -0.540841393560 -1996.47384118650 -0.052069184551 -1996.61033766913 -0.136496482631 -1996.61672279363 -0.006385124490 -1996.61794137024 -0.001218576615 -1996.61825167546 -0.000310305219 -1996.61826252509 -0.000010849633 -1996.61826365543 -0.000001130339 -1996.61802395839 0.000239697039 -1996.61802556018 -0.000001601784 -1996.61802517175 0.000000388428 -1996.61802573026 -0.000000558512 -1996.61802573860 -0.000000008340 -1996.61802574206 -0.000000003457 -1996.61802574227 -0.000000000213 -1996.61802574233 -0.000000000064 -1996.61802574226 0.000000000075 -1996.61802574 19 1.991970077063e+03 -9.020325865286e+03 2.877029695284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53343510e+00 4.63670525e-01 1.52333637e+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 33 34 35 36 37 38 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.063029502 0.026747198 0.083251884 -0.018420982 0.021241746 0.083146955 0.005716462 -0.003287587 -0.026873432 -0.006626567 0.007573117 -0.023274342 -0.095003998 0.128778738 -0.083260572 -0.019220680 -0.173973499 -0.042123108 0.001734921 -0.030119220 -0.009580720 0.025485109 0.004664973 -0.013093634 -0.005334512 0.006011863 0.054159968 0.051002633 0.011964486 -0.005514758 -0.003366474 -0.015565264 0.004932898 -0.011725857 0.014954820 0.000481881 -0.009720115 0.009427647 -0.008958982 0.002098149 -0.004980554 -0.000435932 -0.001144066 -0.003573353 0.000270256 -0.008885172 -0.010658298 -0.002099761 -0.012750342 0.004385538 -0.004118780 0.004406786 -0.013501618 -0.002904586 0.002590523 -0.009759288 -0.001730720 0.021106868 0.010122692 -0.009984501 -0.001209074 0.001436376 -0.000993004 -0.000651922 -0.001795075 -0.000476884 0.000759862 0.002406631 -0.000392163 0.001560652 0.002280939 -0.000530533 0.006783404 0.002786206 0.000073545 0.001245952 0.003245498 -0.000170909 -0.001502222 0.002769584 -0.001813131 0.007325521 0.000825642 0.000389906 0.000116303 -0.003480718 -0.000932247 0.002699107 -0.002319800 0.000621170 -0.000829399 -0.000623453 0.002521945 0.001702486 0.001452238 -0.000522649 0.003809932 -0.003075265 0.003023741 -0.003427243 0.000170309 0.003110150 0.002592625 0.002096050 -0.001422891 -0.000621173 0.007033404 0.001566716 -0.001916842 0.001314146 0.003723911 -0.003410157 0.003023150 -0.000066686 0.173973499 0.029013282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1996.71414531846 -1996.71415372828 -0.000008409818 -1996.71415362282 0.000000105462 -1996.71415374999 -0.000000127170 -1996.71415375353 -0.000000003543 -1996.71415375590 -0.000000002363 -1996.71415375610 -0.000000000205 -1996.71415375604 0.000000000065 -1996.71415375609 -0.000000000054 -1996.71415376 9 1.989466992496e+03 -8.807550439285e+03 2.772744755548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294589 -88.084177 -76.534771 -18.829450 -18.820539 -18.818381 -18.763679 -18.763512 -14.040289 -10.001877 -9.976653 -9.969396 -9.962237 -9.945095 -9.944842 -9.939007 -9.938672 -9.932195 -9.931764 -9.908325 -7.885926 -7.684770 -6.503542 -5.905963 -5.903576 -5.903355 -5.711237 -5.697402 -5.697147 -4.719982 -4.719542 -4.719471 -1.008161 -0.972798 -0.970044 -0.954108 -0.880787 -0.845202 -0.814141 -0.734222 -0.714967 -0.712343 -0.691812 -0.661699 -0.657898 -0.644500 -0.602757 -0.587873 -0.579060 -0.554392 -0.538631 -0.506658 -0.483757 -0.482870 -0.458217 -0.451469 -0.445781 -0.430207 -0.426843 -0.425724 -0.421635 -0.415557 -0.412159 -0.411644 -0.395004 -0.387629 -0.383847 -0.375953 -0.367559 -0.366112 -0.361732 -0.351811 -0.345224 -0.343413 -0.336863 -0.322166 -0.313267 -0.308910 -0.281574 -0.276531 -0.261702 -0.258198 -0.249416 -0.239770 -0.238160 -0.237748 -0.235154 -0.230788 -0.207340 -0.101724 -0.088728 -0.077117 -0.071487 -0.041412 -0.034089 -0.016082 0.000140 0.007500 0.017378 0.056508 0.066324 0.073235 0.077734 0.079911 0.090963 0.095897 0.097134 0.104243 0.106409 0.129422 0.132720 0.134843 0.145742 0.149750 0.151113 0.152614 0.158902 0.161479 0.166722 0.172603 0.174207 0.176397 0.180080 0.186536 0.196119 0.208420 0.216456 0.219329 0.228261 0.237826 0.252450 0.257294 0.258747 0.261099 0.269262 0.273395 0.284840 0.291362 0.293994 0.303669 0.310272 0.312978 0.319670 0.326691 0.339817 0.341732 0.347035 0.361681 0.373443 0.379057 0.386713 0.393661 0.400554 0.413134 0.427276 0.439979 0.447894 0.459458 0.470379 0.488859 0.498429 0.507758 0.510593 0.523006 0.551504 0.555127 0.563639 0.575683 0.581601 0.596560 0.602587 0.609059 0.614392 0.619953 0.629667 0.647292 0.650386 0.692727 0.702640 0.714650 0.737217 0.749549 0.762856 0.770711 0.786847 0.800314 0.810821 0.830817 0.832277 0.860689 0.866336 0.877306 0.888170 0.893305 0.900854 0.916974 0.945921 0.946725 0.957370 0.961723 0.980289 0.986155 0.994118 1.021404 1.042435 1.050529 1.055342 1.060858 1.078299 1.084989 1.087450 1.090415 1.097376 1.116924 1.133108 1.170906 1.195052 1.204920 1.230562 1.256745 1.350658 1.358533 1.432831 1.454479 1.499011 1.542522 1.592299 1.750603 4.557119 4.689812 4.705999 5.074170 5.103957 5.112590 5.125488 5.146032 5.181224 6.224779 7.265961 7.388543 22.244211 22.460428 22.474178 22.496806 22.503240 22.545274 22.568693 22.596670 22.601025 22.681718 22.747792 31.450507 41.407733 41.444736 41.445532 41.458127 41.537201 166.588783 191.453969 191.630204 121.098159 121.096290 106.133176 29.116095 29.117759 29.117497 29.118813 29.118803 22.048836 15.957579 15.960421 15.959205 15.953507 15.954428 15.954905 15.954433 15.954215 15.957277 15.957320 15.956575 18.406897 18.392902 15.610201 17.468300 17.475464 17.477144 17.448267 17.469706 17.469942 14.676477 14.676771 14.675700 2.507200 2.560226 2.645532 2.674744 2.842464 1.922091 1.584668 1.906875 1.672296 1.799164 2.027732 1.461789 1.881584 2.367671 1.791333 1.564264 1.615525 1.979888 1.648819 1.733167 1.724951 1.654376 1.669407 1.697081 1.365875 1.674026 1.318993 1.487971 1.275038 1.192917 1.269093 1.297530 1.702868 2.282781 1.410194 1.701700 1.105024 1.442193 1.311909 1.561470 1.222772 1.248224 1.598207 1.928236 2.006756 2.196986 2.138826 2.074932 1.181494 2.092260 1.812392 2.267273 2.053911 2.341642 1.866533 1.888362 1.749195 3.032068 3.010821 2.414501 1.478293 2.547238 2.563474 2.685934 2.842687 2.491173 2.798012 2.031260 1.914237 1.334051 1.941883 1.468996 1.203682 1.223177 1.393343 1.366897 1.293873 1.283071 2.155532 1.260211 1.086027 1.370005 1.310479 1.121750 1.118448 1.363818 1.058090 1.355511 1.284692 1.292010 1.356440 1.157763 1.494363 1.276876 1.553514 1.313122 1.294785 1.280029 1.410498 1.389756 1.326362 1.478548 1.338741 1.374437 1.552043 1.966101 1.595768 1.116601 2.004684 1.530079 2.098081 1.743175 2.045115 2.319422 1.859650 1.775053 2.145069 2.274226 1.842116 1.996131 2.114582 2.554946 2.147104 1.978792 2.247192 2.106423 2.669034 2.237433 2.008884 2.144245 2.147331 2.195503 2.469061 2.645231 2.674930 2.916933 2.842112 2.794047 2.588108 2.417210 2.359532 2.338589 2.268891 2.624148 2.615202 2.528305 2.521281 2.532419 2.720465 2.601487 2.572117 2.644747 2.705617 2.774728 2.709678 2.810672 2.674645 2.739721 2.809809 2.990953 2.821669 2.715674 2.827642 2.937995 2.994059 3.038168 2.875376 2.803005 2.943599 3.041974 2.956510 3.008798 2.692710 2.704096 2.534572 2.755763 2.887989 2.736364 2.953236 2.748683 2.778956 2.713801 2.686512 2.608536 2.692569 2.825739 2.787631 2.812954 3.459539 3.577677 3.407185 4.729778 4.767514 4.532421 5.110348 5.376231 11.805408 11.477291 11.465010 13.882033 13.804961 13.836490 13.837505 13.885645 13.787298 25.403782 29.520182 29.748973 57.406741 57.402977 57.392651 57.404245 57.392516 57.407611 57.396893 57.392497 57.385155 57.397195 57.384144 80.072558 105.851933 105.853470 105.853849 105.847390 105.843014 431.461969 494.972526 495.394021 1.989466992496D+03 PT6285.400S Sat Nov 4 13:23:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.163638 -0.142996 0.776411 -0.483066 -0.560124 -0.560603 -0.485868 -0.448553 -0.315900 -0.197011 -0.183361 -0.178437 0.362004 -0.300234 -0.371477 -0.618608 -0.619328 -0.201556 -0.668850 -0.480859 0.278891 0.280254 0.307495 0.268006 0.225023 0.273667 0.243834 0.224736 0.244030 0.274375 0.237285 0.233534 0.218243 0.227537 0.243462 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10PY 10PZ 3 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22735 0.97814 1.00496 1.13786 0.60080 1.79691 1.79656 1.79713 0.20933 0.20791 0.20984 0.69825 0.70736 0.69304 0.46194 0.27639 0.47276 0.74115 1.22721 0.97902 1.00892 1.08504 0.91813 1.80404 1.80467 1.78415 0.21098 0.21087 0.21392 0.75639 0.76473 0.50728 0.89229 0.90859 0.39433 0.74234 1.22716 0.95596 1.02481 1.03521 0.45919 1.82743 1.82800 1.83071 0.16647 0.16623 0.16301 0.51845 0.52633 0.59799 0.39182 0.35366 0.31790 1.13239 0.85933 0.94055 0.94663 0.99078 1.26396 1.15965 0.26015 0.49278 0.44547 1.13286 0.85889 0.97978 1.01701 1.16188 1.04149 1.05905 0.45806 0.41652 0.41087 1.13286 0.85889 0.97978 1.01731 1.24803 0.80245 1.21177 0.50637 0.28090 0.49778 1.13249 0.85929 0.94402 0.96441 1.15054 1.02172 1.21140 0.40716 0.33350 0.45515 1.13246 0.85934 0.94492 0.94542 1.13492 1.02894 1.22645 0.43113 0.28753 0.46754 1.15981 0.83045 0.85954 0.83156 1.12874 0.93080 0.82520 0.42622 0.08287 0.15809 1.17444 0.81394 0.74513 0.60721 0.79748 0.92407 0.85114 -0.02301 -0.00130 0.22977 1.17439 0.81402 0.75514 0.54830 0.90610 0.93944 0.76619 -0.07029 0.16512 0.20688 1.17439 0.81406 0.75610 0.53673 0.93722 0.90555 0.76950 0.04423 0.05987 0.20329 1.17449 0.81403 0.77868 0.30992 0.75268 0.93417 0.83011 -0.08058 -0.06847 0.17872 1.17435 0.81407 0.75268 0.54321 0.93392 0.89904 0.79375 0.08048 0.07948 0.23395 1.17437 0.81408 0.75296 0.55422 0.90464 0.92101 0.79496 0.03710 0.17191 0.22951 1.17426 0.81439 0.73418 0.69865 0.91958 0.91174 0.85506 0.19133 0.17288 0.14740 1.17426 0.81439 0.73419 0.69834 0.94984 0.77450 0.96185 0.21033 0.06808 0.23357 1.17448 0.81424 0.75190 0.60809 0.79273 0.84647 0.92330 0.10467 0.05461 0.14188 1.17422 0.81437 0.72757 0.67773 0.93204 0.86333 0.92471 0.21472 0.11768 0.20411 1.17439 0.81439 0.75155 0.67448 0.96849 0.69097 0.96296 0.20136 0.05711 0.18045 0.50668 0.20972 0.50660 0.20490 0.50782 0.21078 0.50936 0.22454 0.50871 0.27879 0.50567 0.21815 0.50656 0.24348 0.50865 0.27971 0.50657 0.24379 0.50584 0.21798 0.51374 0.25014 0.51197 0.25832 0.50577 0.27891 0.50819 0.26122 0.50759 0.25090 0.51097 0.24042 0.50739 0.24987 0.51159 0.24449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.982434 -0.211713 0.867318 -0.491712 -0.536422 -0.536132 -0.479697 -0.458657 -0.233282 -0.118867 -0.205296 -0.200943 0.376246 -0.304921 -0.354772 -0.619468 -0.619341 -0.212374 -0.650484 -0.476145 0.283601 0.288504 0.281400 0.266102 0.212499 0.276178 0.249961 0.211641 0.249641 0.276179 0.236118 0.229709 0.215319 0.230596 0.241508 0.248613 0.242738 0.243920 0.00000 2.79530689e+00 9.01695688e-01 1.51422406e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1050 2.2919 3.8488 8.3992 -149.7804 -128.3918 -149.2184 -12.1512 -18.0481 -4.8863 -7.3168 14.0717 -6.7549 -12.1512 -18.0481 -4.8863 265.6884 14.0636 -40.7766 64.2191 46.0135 84.8933 -38.8778 -11.2420 -14.9198 0.3366 -10870.3270 -1739.6895 -1237.7431 -340.5038 -453.3962 -155.2033 -79.6930 -214.2414 -35.7843 -1817.1450 -2033.4668 -513.7941 -14.2060 -64.4547 -58.4716 0 -1996.7141538 6.298E-9 9.989E-6 -5.4398791,10.4619707,-5.0220916,-9.0341284,-13.4183313,-3.6328786 C01 [X(C11H18N1O5P1S2)] 2.7953069 0.9016957 1.5142241 @ -0.000040193 -0.000003440 -0.000020666 -0.000005736 0.000005423 0.000033284 0.000027938 -0.000000123 -0.000037194 -0.000011619 0.000004972 -0.000019987 0.000011717 -0.000016743 0.000023378 -0.000001994 0.000007131 0.000003533 0.000003558 -0.000006148 -0.000002498 -0.000014643 0.000000567 -0.000000725 0.000001366 -0.000004918 0.000021942 0.000036990 0.000006078 0.000003068 -0.000007186 0.000002861 0.000004110 -0.000011943 -0.000004428 0.000002451 0.000002584 0.000001561 0.000008109 -0.000001357 -0.000000660 -0.000003333 -0.000003788 0.000000211 0.000004117 0.000008697 0.000001847 -0.000002553 0.000005850 -0.000005761 0.000013950 -0.000001604 0.000013230 -0.000011359 -0.000003128 -0.000004118 -0.000000636 -0.000000168 0.000000285 0.000001034 0.000003087 -0.000001517 0.000000225 -0.000002096 0.000000545 0.000005163 0.000002423 0.000000841 -0.000001730 -0.000003438 0.000000841 0.000001571 0.000002286 -0.000002607 0.000004885 0.000001346 -0.000004963 0.000006302 0.000004929 -0.000007239 0.000008235 -0.000001154 -0.000005472 0.000005540 -0.000002429 -0.000001108 0.000004786 -0.000002008 -0.000000173 0.000007366 0.000000928 0.000001453 -0.000008282 0.000001102 0.000002260 -0.000006704 0.000003606 0.000004894 -0.000014286 0.000003663 0.000000707 -0.000006974 -0.000002314 0.000004927 -0.000010116 -0.000002255 0.000004592 -0.000006511 -0.000000950 0.000001388 -0.000005863 -0.000002067 0.000002803 -0.000003632 321.22516099999984 AuxInfo=1/0/N:19,16,17,20,18,14,15,11,12,13,10,9,5,6,8,7,4,3,2,1/E:(2,3)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s1;s10;s10;s4;s11s13;s12s13;s9;s9;s7;s18;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200986 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H18NO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.22516099999984 0 1 AuxInfo=1/0/N:19,16,17,20,18,14,15,11,12,13,10,9,5,6,8,7,4,3,2,1/E:(2,3)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s1;s10;s10;s4;s11s13;s12s13;s9;s9;s7;s18;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9690.inp" -scrdir="/scratch/" chk=000200986-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 000200986 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 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000047 0.092299 0.027820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.549284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2048.6245430601 260 588 260 89 89 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.22516099999984 AuxInfo=1/0/N:19,16,17,20,18,14,15,11,12,13,10,9,5,6,8,7,4,3,2,1/E:(2,3)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s1;s10;s10;s4;s11s13;s12s13;s9;s9;s7;s18;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.463212 0.000000 7.252760 2.058260 0.000000 6.070640 3.267172 1.751062 0.000000 1.626061 8.481639 8.111300 6.698036 0.000000 1.625986 8.019353 7.750919 6.741013 2.867786 0.000000 7.463653 3.256513 1.718128 2.643162 8.446903 7.615714 0.000000 8.655102 3.239992 1.719620 2.633842 9.324901 9.235069 2.642869 0.000000 1.899421 7.586840 7.879456 6.933229 2.801666 2.802422 8.308257 9.372030 0.000000 1.894315 5.789357 5.397532 4.176873 2.831591 2.835418 5.698614 6.763830 3.078686 0.000000 2.847076 5.058450 4.644603 3.747170 4.088237 3.107451 4.659257 6.157149 3.848062 1.405884 0.000000 2.843813 5.696865 5.165188 3.694001 3.090846 4.085206 5.773967 6.287139 3.857178 1.406573 2.474754 0.000000 4.660628 3.755330 2.789929 1.413011 5.359901 5.367403 3.384408 4.008559 5.567084 2.766328 2.435181 2.436824 0.000000 4.162471 3.959579 3.265721 2.477596 5.219799 4.496219 3.310885 4.770055 5.075620 2.419335 1.410479 2.849431 1.415309 0.000000 4.157834 4.740126 3.967512 2.394785 4.481810 5.218436 4.751457 4.935258 5.076693 2.416234 2.844395 1.409632 1.413856 2.471648 0.000000 2.791232 7.030337 7.566900 6.926123 4.101727 3.100456 7.897679 9.178862 1.480878 3.495781 3.732080 4.502510 5.626757 4.881367 5.485538 0.000000 2.789995 7.466806 7.868774 6.869202 3.107394 4.101301 8.585936 9.236257 1.480868 3.479780 4.469189 3.730104 5.601125 5.457625 4.864147 2.506588 0.000000 8.709146 3.740543 2.763634 4.078757 9.800638 8.714222 1.502103 3.304935 9.446650 7.018741 5.864363 7.203598 4.833479 4.599580 6.215305 8.863375 9.786388 0.000000 8.941238 5.092294 4.040293 5.009660 10.077514 8.684893 2.415951 4.605388 9.832628 7.397120 6.143079 7.769129 5.548157 5.049527 6.935983 9.222884 10.370996 1.524118 0.000000 9.318331 3.592712 2.761842 3.445608 9.865442 10.092538 4.052753 1.482803 9.869688 7.450234 7.040510 6.774793 4.762114 5.728242 5.396018 9.745071 9.516902 4.629678 6.012791 0.000000 2.952081 5.617918 5.331226 4.656328 4.408769 2.646149 5.091538 6.909985 3.854351 2.174830 1.094719 3.456804 3.438442 2.188019 3.938195 3.477677 4.781780 6.116723 6.190659 7.882258 0.000000 2.946881 6.601704 6.113683 4.581100 2.622111 4.399753 6.807608 7.112085 3.867946 2.175826 3.457036 1.094667 3.440432 3.943217 2.189543 4.817246 3.492859 8.254561 8.834599 7.461177 4.344654 0.000000 5.030285 3.698875 2.962693 2.731873 6.197322 5.098844 2.563792 4.524256 5.877091 3.421142 2.183470 3.943086 2.180948 1.094350 3.457341 5.464527 6.363531 3.684321 4.034916 5.654275 2.537787 5.036528 0.000000 5.032232 5.037166 4.188657 2.583338 5.094792 6.201313 5.184887 4.807669 5.880128 3.422220 3.937304 2.188498 2.169176 3.450628 1.093389 6.390523 5.450019 6.643877 7.478868 5.024692 5.031094 2.550373 4.342728 0.000000 3.198184 5.957499 6.625057 6.124959 4.557029 3.651036 7.050883 8.247603 2.186055 3.258094 3.284712 4.167541 4.915319 4.205336 4.917102 1.113544 2.769232 7.983605 8.460463 8.779388 3.179022 4.650379 4.739587 5.813718 0.000000 2.816069 7.354954 7.744534 7.137290 4.286746 2.509985 7.833369 9.394115 2.111948 3.637406 3.626637 4.863204 5.825157 4.867300 5.840959 1.102655 3.430325 8.736326 8.915612 10.108327 3.070311 5.276282 5.324055 6.832034 1.815787 0.000000 3.739808 7.685980 8.426100 7.877771 4.874865 4.002754 8.817107 10.042366 2.093754 4.563739 4.812849 5.477688 6.619292 5.905633 6.451088 1.105127 2.826462 9.712834 10.103249 10.534587 4.527289 5.698354 6.443085 7.300875 1.801409 1.785444 0.000000 3.188349 6.476744 6.969827 6.050054 3.653227 4.544614 7.824870 8.306054 2.185923 3.229521 4.112534 3.281735 4.875632 4.869020 4.182569 2.774730 1.113686 9.015066 9.721297 8.513094 4.591323 3.203880 5.768527 4.720684 2.570766 3.757249 3.198662 0.000000 3.741139 8.104320 8.708715 7.816367 4.013368 4.878478 9.475342 10.089461 2.093598 4.547716 5.441714 4.810097 6.589125 6.418666 5.885447 2.818772 1.105079 10.613939 11.228974 10.297783 5.659732 4.541823 7.269361 6.423453 3.177351 3.809410 2.691319 1.801387 0.000000 2.822324 8.057818 8.249097 7.060037 2.524820 4.295589 8.982079 9.503475 2.112696 3.625535 4.840437 3.617708 5.799133 5.819101 4.844884 3.431652 1.102643 10.272367 10.842774 9.751364 5.256288 3.074604 6.810949 5.305160 3.758762 4.211274 3.811948 1.815640 1.785407 0.000000 9.564341 4.086032 3.010147 4.408835 10.564751 9.665071 2.122817 2.940110 10.317108 7.804478 6.741543 7.830345 5.402947 5.408078 6.715024 9.793706 10.555128 1.105084 2.193442 4.169501 7.090613 8.839116 4.593797 6.984336 8.884550 9.726799 10.641909 9.731082 11.388487 10.997752 0.000000 8.739563 3.242914 2.942475 4.444397 9.932662 8.747130 2.132461 3.735980 9.264123 7.108288 5.919562 7.372293 5.072569 4.730182 6.452325 8.543847 9.590903 1.106919 2.197029 4.870417 6.103304 8.434274 3.796752 6.933399 7.609823 8.452627 9.306603 8.791630 10.335397 10.178663 1.807416 0.000000 9.931790 5.731485 4.897562 6.026972 11.117202 9.608620 3.391370 5.326296 10.752718 8.427612 7.140209 8.835115 6.604173 6.080412 8.001804 10.053296 11.314826 2.161669 1.105607 6.655037 7.114217 9.907412 5.037072 8.533135 9.277762 9.718824 10.884093 10.657142 12.134646 11.833995 2.541036 2.547688 0.000000 8.222842 5.167712 4.285632 5.067210 9.444260 7.831621 2.671990 5.189627 9.097293 6.811401 5.485785 7.361548 5.321514 4.565247 6.702452 8.430469 9.753384 2.177769 1.103108 6.601861 5.378428 8.440694 3.500755 7.383696 7.731004 8.038767 9.302011 9.181675 10.594289 10.261006 3.109325 2.538480 1.791626 0.000000 9.080238 5.723087 4.323963 5.027118 10.093577 8.831053 2.657394 4.646967 10.151636 7.521251 6.349896 7.807545 5.625745 5.251096 6.944284 9.678398 10.687117 2.174540 1.102612 6.100001 6.462686 8.832791 4.338956 7.421487 8.971935 9.353168 10.620924 10.069118 11.607565 11.058846 2.533812 3.109937 1.792092 1.791410 0.000000 10.330825 4.533620 3.634548 4.356893 10.844006 11.071907 4.652181 2.056242 10.942433 8.451723 8.017691 7.759919 5.726945 6.675746 6.362614 10.822910 10.596792 5.016253 6.333891 1.099571 8.840606 8.426346 6.532473 5.937688 9.860140 11.159262 11.622319 9.598966 11.386193 10.803771 4.336376 5.346102 6.867874 7.061855 6.331807 0.000000 9.438824 3.045990 2.916221 3.875476 10.079221 10.227224 4.348658 2.141330 9.784961 7.613997 7.172919 7.011336 5.047589 5.905125 5.703444 9.550561 9.388583 4.774066 6.257698 1.105486 7.970051 7.711663 5.801896 5.409988 8.528919 9.968824 10.255739 8.338415 10.082375 9.721162 4.383978 4.760261 6.824840 6.791671 6.528469 1.811948 0.000000 8.901655 4.021046 3.140149 3.249450 9.289035 9.810335 4.549601 2.128748 9.479281 7.066529 6.859606 6.219371 4.477264 5.638812 4.838044 9.511085 9.019473 5.384709 6.702127 1.103285 7.795650 6.786587 5.772202 4.286273 8.597042 9.938772 10.310516 8.029181 9.814641 9.151824 5.040455 5.668919 7.448490 7.198678 6.710799 1.808965 1.814428 0.000000 C11H18NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.22516099999984 AuxInfo=1/0/N:19,16,17,20,18,14,15,11,12,13,10,9,5,6,8,7,4,3,2,1/E:(2,3)(6,7)(8,9)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:38SS1P4OO1O1OONC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s1;s10;s10;s4;s11s13;s12s13;s9;s9;s7;s18;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4802977 0.1092894 0.1042722 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= 14196 NPrTT= 69106 LenC2= 11471 LenP2D= 33755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1995.90733818206 -1994.79470300278 1.112635179272 -1993.96366165607 0.831041346712 -1996.31263941271 -2.348977756641 -1996.62566888954 -0.313029476829 -1996.65334667236 -0.027677782819 -1996.70855475039 -0.055208078031 -1996.71239582985 -0.003841079463 -1996.71326558925 -0.000869759396 -1996.71339108788 -0.000125498631 -1996.71340689751 -0.000015809629 -1996.71343461150 -0.000027713994 -1996.71409494403 -0.000660332531 -1996.71409527965 -0.000000335621 -1996.71409587400 -0.000000594348 -1996.71409669740 -0.000000823396 -1996.71409689029 -0.000000192891 -1996.71409690731 -0.000000017025 -1996.71409691070 -0.000000003387 -1996.71409691125 -0.000000000547 -1996.71409691145 -0.000000000204 -1996.71409691137 0.000000000085 -1996.71409691142 -0.000000000057 -1996.71409691 23 1.989467266727e+03 -8.807550589148e+03 2.772744682450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540452. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.55D+02 7.09D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.64D+02 4.19D+00. 114 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.91D+00 1.45D-01. 114 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.37D-03 3.63D-03. 85 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.15D-07 3.08D-05. 13 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.66D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.37D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.179 -0.224 198.638 7.141 5.769 182.767 438.499 -7.958 415.724 17.720 25.795 422.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3108.600S Sat Nov 4 13:37:13 2017 -88.29457 -88.08419 -76.53478 -18.82945 -18.82053 -18.81840 -18.76368 -18.76351 -14.04026 -10.00188 -9.97665 -9.96940 -9.96224 -9.94510 -9.94484 -9.93901 -9.93867 -9.93219 -9.93176 -9.90832 -7.88591 -7.68478 -6.50355 -5.90595 -5.90356 -5.90334 -5.71125 -5.69742 -5.69716 -4.71999 -4.71955 -4.71948 -1.00816 -0.97279 -0.97005 -0.95411 -0.88079 -0.84519 -0.81414 -0.73422 -0.71497 -0.71234 -0.69181 -0.66170 -0.65791 -0.64450 -0.60276 -0.58787 -0.57906 -0.55439 -0.53863 -0.50666 -0.48376 -0.48287 -0.45821 -0.45146 -0.44578 -0.43021 -0.42684 -0.42572 -0.42164 -0.41556 -0.41216 -0.41165 -0.39500 -0.38763 -0.38385 -0.37595 -0.36756 -0.36611 -0.36173 -0.35181 -0.34522 -0.34341 -0.33687 -0.32217 -0.31327 -0.30891 -0.28158 -0.27654 -0.26170 -0.25820 -0.24942 -0.23977 -0.23816 -0.23775 -0.23517 -0.23079 -0.20733 -0.10172 -0.08873 -0.07712 -0.07149 -0.04141 -0.03406 -0.01608 0.00014 0.00749 0.01740 0.05650 0.06633 0.07324 0.07774 0.07990 0.09095 0.09590 0.09714 0.10424 0.10640 0.12942 0.13271 0.13484 0.14574 0.14975 0.15111 0.15263 0.15889 0.16148 0.16672 0.17260 0.17421 0.17640 0.18008 0.18652 0.19612 0.20842 0.21646 0.21931 0.22827 0.23782 0.25245 0.25730 0.25875 0.26110 0.26925 0.27336 0.28483 0.29135 0.29398 0.30367 0.31026 0.31296 0.31966 0.32667 0.33982 0.34172 0.34701 0.36166 0.37345 0.37904 0.38671 0.39365 0.40057 0.41312 0.42725 0.43998 0.44791 0.45947 0.47038 0.48886 0.49844 0.50776 0.51063 0.52302 0.55155 0.55514 0.56362 0.57569 0.58160 0.59655 0.60259 0.60906 0.61439 0.61997 0.62964 0.64732 0.65040 0.69280 0.70265 0.71466 0.73723 0.74955 0.76285 0.77070 0.78684 0.80031 0.81083 0.83080 0.83228 0.86069 0.86633 0.87731 0.88816 0.89332 0.90085 0.91698 0.94592 0.94673 0.95737 0.96174 0.98031 0.98615 0.99412 1.02138 1.04242 1.05052 1.05534 1.06086 1.07830 1.08498 1.08745 1.09042 1.09737 1.11693 1.13312 1.17091 1.19505 1.20491 1.23056 1.25675 1.35065 1.35853 1.43284 1.45448 1.49901 1.54253 1.59228 1.75059 4.55711 4.68979 4.70601 5.07418 5.10397 5.11257 5.12547 5.14605 5.18121 6.22477 7.26595 7.38856 22.24421 22.46043 22.47417 22.49681 22.50324 22.54527 22.56870 22.59667 22.60103 22.68172 22.74779 31.45053 41.40773 41.44474 41.44553 41.45812 41.53720 166.58878 191.45396 191.63022 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.982509 -0.211738 0.867415 -0.491753 -0.536452 -0.536133 -0.479630 -0.458699 -0.233315 -0.118747 -0.205241 -0.201098 0.376220 -0.304974 -0.354753 -0.619465 -0.619307 -0.212419 -0.650451 -0.476129 0.283603 0.288514 0.281456 0.266069 0.212480 0.276153 0.249965 0.211631 0.249650 0.276152 0.236100 0.229725 0.215315 0.230589 0.241498 0.248623 0.242729 0.243909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S P O O O O O N C C C C C C C C C C C 0.982509 -0.211738 0.867415 -0.491753 -0.536452 -0.536133 -0.479630 -0.458699 -0.233315 -0.118747 0.078363 0.087417 0.376220 -0.023518 -0.088684 0.119133 0.118125 0.253406 0.036951 0.259132 0.00000 -2.84475305e+00 -9.09262487e-01 1.41503787e+00 2.81178563e+02 -2.23551823e-01 1.98638189e+02 7.14116757e+00 5.76930686e+00 1.82766750e+02 -16.4027 -11.6094 -2.1523 0.0009 0.0014 0.0016 3.2955 5.0589 24.7114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1140 -4.7534 24.2554 33.7128 45.7920 49.0819 57.2826 63.6564 74.1781 95.0305 110.9016 115.1022 135.3231 159.2923 185.4687 203.7598 206.8449 224.6715 226.2468 232.8918 248.1984 250.3040 263.7408 288.7962 294.0068 301.3629 311.8629 333.4130 386.8297 391.4731 401.4152 414.2342 434.8540 444.6393 478.8132 498.0931 527.3310 571.1069 616.7103 684.3156 689.5059 707.5597 714.0361 808.1059 808.6632 827.9113 835.7513 849.4339 856.0558 871.8300 953.4882 963.4286 965.1507 976.0449 991.3750 1014.8940 1016.4716 1044.9332 1080.2164 1105.3832 1108.4111 1110.4626 1115.7380 1130.9712 1131.9533 1167.9328 1171.6298 1193.9686 1208.4832 1251.4289 1287.3572 1352.1532 1382.3570 1395.3546 1399.5545 1405.2926 1417.7588 1424.0820 1454.8766 1457.7264 1458.3792 1461.4147 1464.8928 1469.3788 1469.8496 1475.9752 1479.3330 1485.5384 1583.3067 1593.6940 2917.3765 2920.3932 2986.7034 2993.8275 2998.5315 3040.5838 3042.0118 3063.1533 3093.0890 3094.5482 3096.9362 3098.4079 3113.6425 3135.6393 3152.7142 3156.7472 3169.6247 3180.5049 2.3185 4.1653 5.0947 3.6671 3.1398 3.5886 4.3676 3.4161 4.3408 5.8913 5.4775 1.1348 5.5363 5.2967 6.7246 3.0515 4.7531 1.4755 1.1520 4.0259 1.9373 2.4754 4.7151 3.4910 4.4838 5.3330 4.7147 6.6840 7.0353 3.4475 5.7896 2.9842 8.9903 6.1562 6.2533 7.2186 4.1356 7.6680 7.3436 9.5754 10.6198 6.8662 3.8868 8.5606 1.1589 5.5731 1.2923 1.5754 4.3763 4.7401 15.1316 1.3369 10.3987 1.3687 5.2814 2.4836 1.4330 2.4001 1.2294 2.2143 1.3106 1.3728 1.2503 1.4015 1.3101 1.3478 4.9992 2.7141 1.6670 1.1506 1.2523 1.2546 6.5116 1.2392 3.5891 1.1471 1.1394 1.1183 1.0476 1.0407 1.0519 2.1484 1.0500 1.0570 1.0527 1.0563 1.0619 1.0784 6.1372 7.9570 1.0467 1.0461 1.0303 1.0517 1.0414 1.0872 1.0856 1.1078 1.1046 1.0982 1.0983 1.0995 1.1025 1.1035 1.0887 1.0895 1.0971 1.0967 0.0003 0.0001 0.0018 0.0025 0.0039 0.0051 0.0084 0.0082 0.0141 0.0313 0.0397 0.0089 0.0597 0.0792 0.1363 0.0746 0.1198 0.0439 0.0347 0.1287 0.0703 0.0914 0.1932 0.1715 0.2284 0.2854 0.2702 0.4378 0.6203 0.3113 0.5496 0.3017 1.0016 0.7171 0.8447 1.0552 0.6776 1.4735 1.6456 2.6419 2.9747 2.0253 1.1676 3.2938 0.4465 2.2507 0.5318 0.6697 1.8896 2.1228 8.1053 0.7311 5.7072 0.7682 3.0583 1.5072 0.8723 1.5440 0.8452 1.5941 0.9487 0.9974 0.9171 1.0562 0.9890 1.0832 4.0433 2.2796 1.4344 1.0617 1.2228 1.3514 7.3312 1.4216 4.1421 1.3347 1.3494 1.3362 1.3065 1.3029 1.3181 2.7034 1.3276 1.3446 1.3400 1.3558 1.3692 1.4021 9.0647 11.9072 5.2486 5.2565 5.4149 5.5538 5.5166 5.9219 5.9188 6.1244 6.2266 6.1959 6.2061 6.2190 6.2973 6.3927 6.3759 6.3970 6.4943 6.5361 0.1107 1.9128 0.8319 0.0629 0.8557 7.4355 3.0479 0.1396 2.4555 2.7815 2.3130 0.0153 0.6871 4.3161 3.1638 1.9150 2.0466 1.0309 0.6170 17.3223 1.5676 0.2958 12.9171 10.4369 7.6068 6.5337 1.1147 0.4358 10.9984 4.4665 7.6589 0.0577 36.1025 42.0823 119.6207 6.9914 87.6421 78.5364 2.4609 109.1661 100.0470 104.2725 3.4638 58.7243 8.6345 264.5100 12.4525 54.0046 42.5603 197.1596 72.7893 0.6972 192.0977 0.6210 9.9879 123.9664 0.6029 32.4865 0.0008 17.5636 13.6828 18.9917 1.9666 4.5058 1.5083 116.3265 11.6063 213.4717 12.1005 0.2677 3.4647 9.8792 4.5042 27.4877 6.9975 28.3672 2.6066 5.9564 26.1660 16.0729 12.2876 141.8255 1.5311 2.5542 17.8216 6.8065 31.5330 11.4239 86.0216 9.1631 26.4291 80.6455 44.2337 22.5945 21.4362 3.8544 43.9913 9.3242 18.6897 29.0360 1.9532 2.2062 29.2062 12.8068 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