Gaussian 09 GINC-KIMIK2078 CBGUSER 000298845 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.12316099999993 0 1 AuxInfo=1/0/N:11,12,6,7,8,9,10,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(9,10)/CRV:11.4,12.1/rA:31S1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s5;s3;s4;s9;s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2505.inp" -scrdir="/scratch/" chk=000298845.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298845 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 31 16 16 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 1 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 0 1 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 9 10 6 7 8 13 14 15 16 17 18 19 20 21 11 22 23 12 24 25 26 27 28 29 30 31 1.9317 1.6582 1.6582 1.8912 1.4612 1.4612 1.5266 1.5266 1.5275 1.1005 1.0992 1.0996 1.0996 1.1005 1.0992 1.1007 1.0979 1.1007 1.5185 1.1049 1.1081 1.5185 1.1081 1.1049 1.0954 1.0987 1.0984 1.0954 1.0984 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 2 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 3 3 3 11 11 22 4 4 4 12 12 24 9 9 9 26 26 27 10 10 10 29 29 30 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 9 10 6 7 8 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.3371 114.3158 119.1753 102.6364 102.0842 102.1121 117.4305 117.4348 107.0489 107.0477 107.0181 111.8382 111.7671 111.7669 113.1492 110.3048 112.9417 106.0389 107.6944 106.2526 112.9442 113.1498 110.3034 107.6968 106.2508 106.0361 112.6489 110.6531 112.6489 106.5956 107.3179 106.5994 102.7392 110.2572 109.0282 111.9595 112.1328 110.4432 102.7413 108.988 110.3013 112.1399 111.9608 110.4299 111.4259 111.0271 111.2072 108.1656 108.3461 106.4768 111.4257 111.2084 111.028 108.3466 108.166 106.4739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 6 7 8 6 7 8 6 7 8 11 22 23 12 24 25 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -26.3736 97.9971 -156.4633 26.0255 -98.3593 156.1226 -60.0509 60.0155 179.9818 66.9775 -172.9561 -52.9897 172.9251 -67.0085 52.9579 -174.0577 -54.5788 66.8277 173.7062 -67.1881 54.204 62.1731 -179.2336 -60.505 -54.7789 63.8144 -177.457 179.0504 -62.3562 56.3723 60.5195 -62.1642 179.2466 177.4722 54.7885 -63.8007 -56.357 -179.0407 62.37 60.7859 179.9962 -60.7886 -56.11 63.1003 -177.6845 177.6803 -63.1094 56.1058 -178.7617 -58.1211 60.2441 62.9508 -176.4087 -58.0434 -61.838 58.8026 177.1678 178.7286 -60.2759 58.0871 61.8476 -177.1569 -58.7939 -62.93 58.0655 176.4285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33203 LenC2= 6631 LenP2D= 20788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.48D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00298 0.00356 0.00402 0.00407 0.00451 0.00523 0.00577 0.00983 0.02055 0.04486 0.05059 0.05343 0.05439 0.05477 0.05490 0.05512 0.05543 0.05657 0.05665 0.05738 0.05768 0.05792 0.05812 0.05817 0.05840 0.05959 0.06999 0.09878 0.11243 0.11361 0.13251 0.13720 0.13913 0.14353 0.14541 0.15794 0.15952 0.15988 0.15998 0.16000 0.16000 0.16001 0.16002 0.16015 0.16029 0.16037 0.16090 0.16183 0.16468 0.16848 0.18680 0.20424 0.20885 0.22137 0.22488 0.23751 0.27132 0.29742 0.29773 0.30427 0.30526 0.30564 0.32480 0.32828 0.32849 0.33207 0.33343 0.33616 0.33625 0.33646 0.33666 0.33752 0.33773 0.33806 0.33823 0.33852 0.33860 0.33913 0.34014 0.34196 0.34292 0.34764 0.36498 0.37881 0.41491 0.43566 RFO step: Lambda=-2.09651641D-08. 1 2 3 0.00705270 0.00003934 0.00000000 0.00002762 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.94122 3.30287 3.30284 3.60616 2.80950 2.80950 2.92414 2.92408 2.92456 2.08810 2.09033 2.08564 2.08572 2.08799 2.09036 2.08418 2.09162 2.08412 2.88658 2.09273 2.09399 2.88664 2.09397 2.09255 2.09012 2.08511 2.08546 2.09012 2.08542 2.08513 1.99565 1.99412 2.09284 1.84659 1.74916 1.74853 2.09789 2.09757 1.87047 1.86946 1.89478 1.93788 1.94378 1.94388 1.94637 1.89534 1.94320 1.88969 1.89531 1.89249 1.94311 1.94605 1.89547 1.89533 1.89258 1.88986 1.94287 1.89228 1.94312 1.89455 1.89539 1.89447 1.86760 1.89017 1.90274 1.94416 1.95336 1.90415 1.86770 1.90314 1.88948 1.95299 1.94460 1.90424 1.91684 1.93148 1.93456 1.89319 1.89147 1.89529 1.91689 1.93455 1.93113 1.89159 1.89335 1.89534 -0.53702 1.67306 -2.79931 0.53799 -1.67301 2.79889 -1.04370 1.03707 3.13805 1.15432 -3.04809 -0.94712 3.04401 -1.15840 0.94257 2.67816 -1.50730 0.56247 -2.67102 -0.55548 1.51423 1.01835 3.09919 -1.10162 -1.01782 1.06302 -3.13779 3.08831 -1.11403 0.96835 1.09426 -1.02545 -3.10640 3.13105 1.01134 -1.06961 -0.97514 -3.09485 1.10738 1.05817 3.14095 -1.05941 -0.99717 1.08561 -3.11476 3.11233 -1.08808 0.99475 3.10069 -1.09276 1.01114 1.03785 3.12758 -1.05170 -1.09916 0.99058 3.09448 -3.10074 -1.01102 1.09271 1.09876 -3.09470 -0.99098 -1.03842 1.05130 -3.12816 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00018 -0.00010 -0.00026 0.00020 0.00001 0.00000 0.00043 0.00012 0.00004 -0.00010 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00004 0.00001 -0.00007 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00048 -0.00089 -0.00007 0.00017 -0.00027 0.00054 -0.00003 -0.00001 -0.00014 -0.00002 0.00013 0.00005 0.00006 -0.00001 0.00003 -0.00001 -0.00013 0.00005 0.00003 0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00012 0.00018 -0.00193 -0.00224 -0.00231 -0.00116 -0.00118 -0.00121 -0.00108 -0.00109 -0.00112 -0.00087 -0.00088 -0.00091 -0.01215 -0.01217 -0.01207 0.00191 0.00187 0.00185 -0.00085 -0.00083 -0.00085 -0.00076 -0.00074 -0.00076 -0.00083 -0.00081 -0.00083 -0.00072 -0.00074 -0.00076 -0.00072 -0.00074 -0.00076 -0.00066 -0.00068 -0.00070 -0.00026 -0.00027 -0.00027 -0.00032 -0.00033 -0.00032 -0.00038 -0.00038 -0.00038 -0.00131 -0.00129 -0.00121 -0.00062 -0.00060 -0.00052 -0.00125 -0.00123 -0.00115 -0.00017 -0.00011 -0.00013 -0.00013 -0.00008 -0.00010 -0.00028 -0.00023 -0.00025 3.94128 3.30281 3.30288 3.60635 2.80986 2.80963 2.92406 2.92403 2.92456 2.08811 2.09035 2.08563 2.08572 2.08798 2.09037 2.08418 2.09162 2.08411 2.88661 2.09260 2.09405 2.88665 2.09396 2.09250 2.09014 2.08509 2.08548 2.09012 2.08541 2.08513 1.99583 1.99402 2.09258 1.84679 1.74917 1.74853 2.09831 2.09769 1.87051 1.86935 1.89477 1.93789 1.94380 1.94391 1.94640 1.89538 1.94319 1.88966 1.89530 1.89246 1.94315 1.94602 1.89551 1.89534 1.89251 1.88987 1.94287 1.89230 1.94313 1.89454 1.89540 1.89446 1.86807 1.88928 1.90267 1.94433 1.95309 1.90469 1.86767 1.90314 1.88934 1.95297 1.94474 1.90429 1.91690 1.93147 1.93459 1.89318 1.89134 1.89535 1.91692 1.93458 1.93105 1.89160 1.89334 1.89535 -0.53705 1.67318 -2.79913 0.53607 -1.67526 2.79658 -1.04487 1.03589 3.13684 1.15324 -3.04918 -0.94824 3.04314 -1.15928 0.94166 2.66601 -1.51947 0.55040 -2.66911 -0.55361 1.51608 1.01750 3.09835 -1.10247 -1.01858 1.06228 -3.13855 3.08749 -1.11484 0.96752 1.09354 -1.02619 -3.10716 3.13032 1.01060 -1.07037 -0.97580 -3.09553 1.10669 1.05791 3.14068 -1.05968 -0.99749 1.08528 -3.11508 3.11195 -1.08846 0.99437 3.09937 -1.09405 1.00993 1.03723 3.12698 -1.05222 -1.10041 0.98935 3.09333 -3.10090 -1.01113 1.09257 1.09863 -3.09478 -0.99108 -1.03871 1.05107 -3.12841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.035327 0.007051 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.751940e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 9 10 6 7 8 13 14 15 16 17 18 19 20 21 11 22 23 12 24 25 26 27 28 29 30 31 2.0856 1.7478 1.7478 1.9083 1.4867 1.4867 1.5474 1.5474 1.5476 1.105 1.1062 1.1037 1.1037 1.1049 1.1062 1.1029 1.1068 1.1029 1.5275 1.1074 1.1081 1.5275 1.1081 1.1073 1.106 1.1034 1.1036 1.106 1.1036 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 2 2 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 3 3 3 11 11 22 4 4 4 12 12 24 9 9 9 26 26 27 10 10 10 29 29 30 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 9 10 6 7 8 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.3423 114.2547 119.9106 105.802 100.2195 100.1832 120.2 120.1817 107.17 107.112 108.5628 111.0322 111.3706 111.3761 111.5187 108.5947 111.3369 108.2711 108.5934 108.4317 111.3319 111.5004 108.6024 108.5946 108.4371 108.2812 111.3183 108.4199 111.3328 108.5499 108.598 108.5449 107.0054 108.2987 109.0187 111.3923 111.9192 109.0996 107.0115 109.042 108.2591 111.8981 111.4176 109.1049 109.827 110.6658 110.8421 108.4717 108.3732 108.5923 109.8297 110.8413 110.6454 108.3804 108.4809 108.5951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 10 10 10 6 7 8 6 7 8 6 7 8 11 22 23 12 24 25 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -30.7691 95.8592 -160.3887 30.8248 -95.8567 160.3645 -59.7997 59.4198 179.7968 66.1377 -174.6428 -54.2659 174.4089 -66.3716 54.0054 153.4471 -86.362 32.2271 -153.0381 -31.8267 86.7593 58.3469 177.5703 -63.1183 -58.3167 60.9067 -179.7818 176.9474 -63.8293 55.4822 62.6965 -58.7539 -177.9836 179.3957 57.9453 -61.2844 -55.8714 -177.3218 63.4485 60.6286 179.9631 -60.6999 -57.1339 62.2006 -178.4623 178.3233 -62.3422 56.9948 177.6563 -62.6106 57.9343 59.4643 179.1974 -60.2578 -62.9772 56.7559 177.3008 -177.6592 -57.9269 62.6075 62.9542 -177.3135 -56.7791 -59.4973 60.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 191.12316099999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(9,10)/CRV:11.4,12.1/rA:31S1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s5;s3;s4;s9;s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.931697 0.000000 3.020103 1.658176 0.000000 3.019783 1.658226 2.588879 0.000000 3.296962 1.891217 2.763924 2.764501 0.000000 3.643954 2.756817 3.181562 4.083357 1.526574 0.000000 3.643567 2.756798 4.082949 3.182547 1.526577 2.528764 0.000000 4.545637 2.756945 3.020356 3.020691 1.527455 2.528429 2.528428 0.000000 3.235751 2.667765 1.461192 3.484534 4.115510 4.327677 5.339152 4.480468 0.000000 3.233425 2.667868 3.488358 1.461192 4.114632 5.338593 4.324721 4.480938 3.870494 0.000000 4.729944 3.905020 2.327978 4.546604 5.015993 5.104815 6.400138 5.001587 1.518499 5.014085 0.000000 4.729175 3.904763 4.545225 2.328017 5.017346 6.400924 5.107931 5.002553 5.005679 1.518506 5.888947 0.000000 3.228781 2.983919 3.629225 4.459335 2.205121 1.100538 2.786426 3.505104 4.532063 5.526797 5.492520 6.741809 0.000000 4.669410 3.758097 4.157771 4.914888 2.168680 1.099175 2.812716 2.800148 5.354443 6.237732 5.997738 7.184224 1.757218 0.000000 3.930317 2.964823 2.780858 4.365397 2.201850 1.099588 3.502303 2.793787 3.795997 5.596736 4.330835 6.672418 1.776485 1.758923 0.000000 3.929933 2.964965 4.365388 2.782137 2.201869 3.502310 1.099571 2.793702 5.596258 3.792674 6.672774 4.334960 3.806199 3.831951 4.372521 0.000000 3.228239 2.983822 4.458826 3.630088 2.205137 2.786509 1.100547 3.505115 5.528001 4.528156 6.740834 5.495547 2.591467 3.155593 3.806206 1.776505 0.000000 4.669026 3.758085 4.914385 4.158835 2.168672 2.812590 1.099185 2.800243 6.238542 5.351651 7.182933 6.001324 3.155289 2.650632 3.831914 1.758896 1.757201 0.000000 4.800388 2.963652 2.586816 3.359035 2.199913 2.788058 3.501054 1.100729 3.972744 4.759909 4.203049 5.302090 3.813168 3.146806 2.601975 3.810958 4.374413 3.821435 0.000000 5.430857 3.759483 4.034872 4.035373 2.172921 2.811034 2.811106 1.097932 5.487454 5.487534 5.911713 5.913331 3.827890 2.635861 3.164744 3.164691 3.827994 2.636041 1.762783 0.000000 4.800207 2.963675 3.359129 2.587209 2.199907 3.501049 2.788020 1.100722 4.758122 3.973269 5.302499 4.204471 4.374397 3.821346 3.811020 2.601851 3.813110 3.146912 1.773277 1.762821 0.000000 3.230139 2.876078 2.115149 3.257040 4.598591 5.069006 5.629511 4.971915 1.104898 3.227753 2.186655 4.326642 5.218614 6.124009 4.700200 5.697604 5.777366 6.617363 4.591346 6.042666 5.028526 0.000000 2.942589 2.956218 2.102075 4.115284 4.325573 4.226180 5.485331 4.979169 1.108086 4.466582 2.191248 5.767498 4.185927 5.271811 3.686139 5.893519 5.482017 6.372562 4.550744 5.920784 5.411530 1.817667 0.000000 2.947186 2.958737 4.122498 2.101550 4.322235 5.484129 4.217974 4.975616 4.474824 1.108068 5.781346 2.191328 5.481356 6.369682 5.894770 3.675479 4.177962 5.262742 5.410916 5.915725 4.545778 3.856416 4.846774 0.000000 3.218936 2.874075 3.263390 2.115694 4.597760 5.628041 5.064502 4.976136 3.228684 1.104890 4.340537 2.186671 5.772960 6.616275 5.698260 4.696080 5.210639 6.120415 5.035404 6.046544 4.596783 2.377155 3.844181 1.817500 0.000000 5.322662 4.793016 3.316353 5.410918 6.032132 6.051904 7.381528 6.090104 2.172757 5.664680 1.095366 6.539299 6.331060 6.964189 5.253589 7.647648 7.641026 8.198963 5.297227 7.003714 6.370748 2.564529 2.561787 6.393561 4.838892 0.000000 5.087967 4.174975 2.556202 5.039427 4.913405 4.733775 6.390273 4.844192 2.170336 5.738956 1.098736 6.640903 5.182757 5.511603 3.806525 6.808303 6.763431 7.049366 3.944293 5.617419 5.336631 3.099922 2.538641 6.465458 5.194265 1.776929 0.000000 5.256255 4.127724 2.576827 4.397555 5.158146 5.485981 6.519609 4.850380 2.172325 4.873041 1.098388 5.484111 6.029001 6.317332 4.776592 6.653881 7.004622 7.274425 4.004702 5.755359 4.973946 2.532228 3.105809 5.787067 4.261457 1.778672 1.760187 0.000000 5.321218 4.792848 5.411321 3.316376 6.032745 7.381842 6.052946 6.091009 5.658428 2.172760 6.542891 1.095365 7.641197 8.199550 7.647558 5.255133 6.331699 6.965604 6.371247 7.004946 5.298475 4.828144 6.379779 2.561946 2.564415 7.061723 7.390047 6.149149 0.000000 5.251647 4.125661 4.392236 2.577163 5.161376 6.520779 5.492730 4.855139 4.856799 2.172343 5.477022 1.098384 7.005042 7.277339 6.652647 4.785761 6.034298 6.325758 4.975549 5.761965 4.011978 4.235570 5.766968 3.105865 2.532402 6.136659 6.223744 4.895651 1.778674 0.000000 5.092767 4.176264 5.036781 2.555973 4.915101 6.392093 4.739555 4.841692 5.731050 2.170352 6.638105 1.098735 6.767308 7.051250 6.807976 3.813359 5.190761 5.517147 5.331679 5.615476 3.940499 5.181916 6.454711 2.538703 3.099945 7.384510 7.280733 6.224860 1.776932 1.760151 0.000000 0.6729384 0.6290674 0.4927011 -9.95255 -9.93593 -9.88712 -9.88709 -9.88619 -9.88618 -9.88324 -7.63948 -6.43883 -5.66413 -5.65201 -5.65183 -4.65563 -4.65537 -4.65164 -0.97975 -0.94111 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22733 0.97758 1.00937 1.05873 0.94480 1.80453 1.80433 1.78846 0.21056 0.21054 0.21273 0.76788 0.76620 0.57633 0.89604 0.88049 0.36349 0.74229 1.22722 0.95507 1.02457 1.01522 0.44607 1.83264 1.82724 1.83286 0.16496 0.16668 0.16205 0.59214 0.51924 0.63940 0.47990 0.36475 0.31156 1.13233 0.85943 0.92743 0.96745 1.11488 1.14691 1.18211 0.35334 0.36939 0.43146 1.13233 0.85943 0.92740 0.96749 1.12247 1.13470 1.18679 0.36008 0.36284 0.43115 1.17437 0.81405 0.71452 0.59434 0.82387 0.88682 0.87506 0.10520 0.00911 0.01961 1.17422 0.81427 0.72283 0.69427 0.90911 0.87989 0.93337 0.19683 0.14544 0.21834 1.17422 0.81427 0.72282 0.69429 0.90751 0.88425 0.93061 0.19467 0.15218 0.21374 1.17421 0.81428 0.72261 0.69669 0.93441 0.94463 0.84597 0.21108 0.24270 0.10439 1.17443 0.81423 0.75025 0.58784 0.78201 0.88602 0.91133 0.07690 0.10079 0.12391 1.17443 0.81423 0.75027 0.58777 0.78846 0.88595 0.90490 0.08151 0.09530 0.12520 1.17421 0.81433 0.72786 0.66939 0.92619 0.90520 0.89549 0.21369 0.17933 0.16664 1.17421 0.81433 0.72786 0.66935 0.92666 0.90032 0.89990 0.21469 0.17133 0.17359 0.50917 0.24868 0.51123 0.26593 0.51007 0.24738 0.51009 0.24747 0.50916 0.24866 0.51123 0.26589 0.50934 0.23957 0.51185 0.27339 0.50935 0.23961 0.51750 0.27566 0.51083 0.25204 0.51090 0.25214 0.51744 0.27550 0.51199 0.28009 0.51043 0.25878 0.51090 0.25818 0.51199 0.28010 0.51090 0.25823 0.51044 0.25879 0.5244 -0.0762 1.9109 1.9830 -80.6653 -85.2609 -99.6855 0.0180 -1.5472 0.5541 7.8719 3.2764 -11.1483 0.0180 -1.5472 0.5541 -9.5166 -3.9513 63.4864 8.8838 -0.9798 15.0049 -6.2347 -2.3097 11.4815 0.4953 -1586.0241 -1418.4596 -872.1044 1.2262 4.1465 0.9361 -9.2931 23.6951 -9.9249 -488.1251 -411.7230 -384.4055 -2.7041 -1.0962 -0.6141 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 0 191.12316099999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(9,10)/CRV:11.4,12.1/rA:31S1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s5;s3;s4;s9;s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.085601 0.000000 3.226387 1.747803 0.000000 3.224800 1.747787 2.788064 0.000000 3.458400 1.908299 2.807121 2.806368 0.000000 3.789409 2.789166 3.200559 4.166317 1.547390 0.000000 3.784081 2.788116 4.166479 3.201525 1.547356 2.550953 0.000000 4.750279 2.813725 3.084368 3.080440 1.547613 2.556329 2.556384 0.000000 3.510561 2.807017 1.486722 3.708220 4.213926 4.420479 5.486013 4.563884 0.000000 3.507997 2.806748 3.707959 1.486723 4.213089 5.486469 4.420487 4.559968 4.138924 0.000000 4.760544 4.034122 2.423221 5.052354 5.028540 4.873457 6.460308 5.191823 1.527514 5.613310 0.000000 4.752528 4.032309 5.053684 2.423339 5.025715 6.458430 4.870211 5.187078 5.615222 1.527543 7.051753 0.000000 3.282230 2.957081 3.599363 4.499231 2.206745 1.104974 2.805938 3.525061 4.590420 5.647022 5.119336 6.677218 0.000000 4.795892 3.783073 4.190727 4.968224 2.170160 1.106156 2.782409 2.813363 5.456925 6.352058 5.790039 7.176254 1.791911 0.000000 4.101068 2.999632 2.765925 4.455514 2.203471 1.103671 3.519048 2.787382 3.860131 5.745669 4.021768 6.856557 1.793530 1.792670 0.000000 4.086748 2.994158 4.454305 2.763247 2.203411 3.519035 1.103715 2.790378 5.742564 3.854505 6.855946 4.013838 3.823473 3.796125 4.377005 0.000000 3.279392 2.959276 4.499604 3.607281 2.206442 2.802710 1.104917 3.525039 5.646983 4.598666 6.678910 5.124091 2.604262 3.137569 3.822586 1.793532 0.000000 4.794114 3.782490 4.968868 4.188405 2.170240 2.785662 1.106169 2.810356 6.352714 5.454042 7.179876 5.782497 3.147238 2.558760 3.796896 1.792775 1.791990 0.000000 4.992414 3.006399 2.613678 3.434178 2.202852 2.799561 3.521995 1.102903 4.007591 4.840221 4.393577 5.646084 3.809924 3.169437 2.576594 3.806676 4.379878 3.821360 0.000000 5.602613 3.801181 4.090887 4.088097 2.168571 2.797383 2.798647 1.106836 5.566016 5.563024 6.050175 6.046236 3.819282 2.599873 3.127680 3.134307 3.818634 2.597824 1.793929 0.000000 4.990838 3.007273 3.440878 2.610310 2.203008 3.522076 2.798778 1.102867 4.846688 4.003713 5.652360 4.388744 4.380153 3.823010 3.805151 2.578874 3.811011 3.163251 1.791246 1.793844 0.000000 4.018070 3.247988 2.114379 3.624418 4.797026 5.271307 5.976332 4.966723 1.107426 3.753617 2.189458 5.170690 5.502272 6.292551 4.785052 6.038600 6.198453 6.894435 4.424890 6.026882 5.016877 0.000000 2.831550 2.852803 2.124129 3.947570 4.426947 4.522006 5.528253 5.107127 1.108092 4.202541 2.196560 5.728439 4.420937 5.612005 4.095949 5.837934 5.468952 6.453052 4.720868 6.094752 5.422767 1.804805 0.000000 2.826661 2.850754 3.943051 2.124420 4.426514 5.529272 4.523282 5.103839 4.196530 1.108082 5.722339 2.196314 5.469520 6.452615 5.842067 4.090288 4.430800 5.612106 5.416549 6.092817 4.717682 3.942769 3.964378 0.000000 4.021647 3.250495 3.626879 2.113799 4.797202 5.978216 5.271890 4.962882 3.757940 1.107332 5.171078 2.189731 6.199444 6.895691 6.043405 4.780185 5.510996 6.289896 5.010322 6.023370 4.420942 3.111827 3.954995 1.804780 0.000000 5.342204 4.906337 3.394659 5.846285 6.063973 5.897517 7.450298 6.271108 2.168575 6.191403 1.106041 7.651348 6.040579 6.833049 5.056630 7.816077 7.595899 8.213799 5.478265 7.149447 6.677296 2.525079 2.555919 6.221992 5.628205 0.000000 4.730735 4.149077 2.695791 5.453647 4.867416 4.379711 6.304207 5.179338 2.177248 6.172806 1.103391 7.619896 4.543789 5.235531 3.446542 6.865204 6.454942 6.930303 4.417766 5.916083 5.828180 3.105524 2.527950 6.191025 5.894296 1.792800 0.000000 5.509065 4.402867 2.659694 5.202971 5.162639 5.102608 6.659465 4.992988 2.179616 5.868225 1.103578 7.199435 5.560517 5.908077 4.193380 6.999089 7.046457 7.297068 4.049723 5.794235 5.410562 2.544245 3.112114 6.171930 5.365572 1.791840 1.792156 0.000000 5.334432 4.904766 5.847483 3.394773 6.061426 7.448937 5.894367 6.266498 6.193245 2.168637 7.651132 1.106044 7.594545 8.210495 7.817738 5.048211 6.045683 6.825829 6.671092 7.145550 5.473492 5.627201 6.228701 2.555522 2.525691 8.128213 8.290776 7.845213 0.000000 5.503179 4.402591 5.207740 2.659756 5.159879 6.657479 5.098643 4.988198 5.874532 2.179614 7.203045 1.103554 7.044735 7.293643 6.999079 4.186405 5.564001 5.898241 5.404832 5.789645 4.044696 5.371312 6.181773 3.111918 2.544435 7.849509 7.817924 7.181195 1.791905 0.000000 4.717046 4.144299 5.452214 2.695609 4.862641 6.299921 4.374509 5.173902 6.171180 2.177026 7.617455 1.103403 6.451318 6.923720 6.863232 3.436874 4.546072 5.226532 5.821458 5.911914 4.412571 5.890579 6.192239 2.527485 3.105515 8.288217 8.058528 7.813033 1.792915 1.792179 0.000000 0.6603108 0.5695862 0.4478766 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= 169 169 169 169 169 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33203 LenC2= 6566 LenP2D= 20425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.79956268150 -1204.89225478628 -0.092692104787 -1205.17875325342 -0.286498467134 -1205.17821147805 0.000541775362 -1205.21976081637 -0.041549338316 -1205.22014135238 -0.000380536010 -1205.22018900032 -0.000047647944 -1205.22019556373 -0.000006563401 -1205.22050793835 -0.000312374628 -1205.22050802514 -0.000000086788 -1205.22050819424 -0.000000169102 -1205.22050828287 -0.000000088622 -1205.22050829615 -0.000000013283 -1205.22050829697 -0.000000000819 -1205.22050829698 -0.000000000009 -1205.22050829699 -0.000000000013 -1205.22050830 16 1.201584186567e+03 -4.979373529317e+03 1.504830375370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06330712e-01 -2.99753484e-02 7.51796495e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 15 8 8 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 1 0.004823380 0.002567068 -0.075282189 -0.046596436 -0.000447220 0.028742649 0.006384549 0.022469461 0.018030862 0.006035007 -0.023878932 0.016465509 0.008130942 -0.000064739 -0.000540379 -0.007647324 0.009704082 -0.002815652 -0.007865213 -0.009298676 -0.003487763 0.001458947 -0.000502819 0.013743835 0.004830822 0.014005091 0.006845978 0.004439801 -0.014520257 0.005867109 0.004709039 0.004886259 0.002749856 0.004654035 -0.005153175 0.002365497 0.002508158 -0.002005784 -0.003672882 -0.004643026 -0.002672382 0.003701085 0.004115347 0.001156206 0.001576933 0.004162990 -0.001338288 0.001468559 0.002598374 0.002211939 -0.003498895 -0.004580386 0.002506654 0.003887737 0.001932858 0.002230720 -0.001787604 -0.007464300 0.000091539 -0.000156418 0.001858781 -0.002168337 -0.001898360 0.001039167 0.000891846 -0.002678454 0.003210244 -0.002456103 -0.000438553 0.003452755 0.002324434 -0.000331202 0.000814640 -0.000650002 -0.002774805 0.005365921 0.003527143 -0.002704548 -0.003453338 0.002113649 -0.001784807 0.001943745 -0.003615463 0.001520431 0.005255555 -0.003429276 -0.002983485 0.002026666 0.003471047 0.001729659 -0.003501697 -0.001955685 -0.001859703 0.075282189 0.011425682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.24540334584 -1205.24542567861 -0.000022332777 -1205.24544406088 -0.000018382268 -1205.24544369368 0.000000367198 -1205.24544438428 -0.000000690596 -1205.24544452570 -0.000000141424 -1205.24544453593 -0.000000010226 -1205.24544453613 -0.000000000204 -1205.24544453616 -0.000000000032 -1205.24544453621 -0.000000000041 -1205.24544454 10 1.200627309196e+03 -4.910073351528e+03 1.470855189306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.042703 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0.390157 0.423094 0.462021 0.484678 0.490365 0.505557 0.507733 0.550726 0.570603 0.594107 0.613295 0.624306 0.661187 0.687347 0.770384 0.771823 0.837286 0.844692 0.862178 0.879671 0.889453 0.906366 0.919700 0.948224 0.965484 0.982187 0.996704 1.016893 1.030577 1.051974 1.072875 1.075925 1.079630 1.081642 1.095558 1.106803 1.122971 1.125069 1.151266 1.161795 1.193062 1.210596 1.231210 1.254234 1.266449 1.269231 1.292721 1.552848 1.685850 4.667980 4.764386 4.832369 5.169219 5.176020 5.230262 6.341520 7.324411 22.477920 22.496870 22.504566 22.615000 22.625631 22.634052 22.640578 22.643153 41.453679 41.515356 166.721476 191.519221 121.096372 106.132364 29.118054 29.118115 15.960423 15.960429 15.960004 15.956143 15.956626 15.956788 15.956794 15.956372 18.392948 15.606390 17.448965 17.469417 17.469519 14.671996 14.670715 14.674465 2.508966 2.639838 1.432475 1.594226 1.553983 2.108194 1.351088 1.387532 1.755143 1.540843 1.651066 1.668461 1.606834 1.161385 1.086116 1.063653 1.284244 1.035794 1.596266 1.343862 1.419357 1.096096 1.058415 1.179892 1.255220 1.203353 1.195851 1.095268 1.421196 1.263038 1.438188 1.915324 1.981720 2.068573 2.235119 1.823622 1.760555 3.066622 2.438000 2.277353 2.061769 1.183096 1.829350 1.120295 1.108086 1.089808 1.226117 1.392725 1.168439 1.554052 1.080872 1.128719 1.010076 1.275456 0.855636 0.980593 0.870725 1.026416 1.196742 1.169291 1.143347 1.250929 1.320027 1.327357 1.396687 1.416174 1.327897 1.443246 1.422194 1.388869 1.436760 1.193725 1.042956 1.368929 1.362829 1.219194 1.584645 1.473566 1.738233 1.943648 1.833917 2.121609 1.677845 2.120140 0.976642 2.595237 2.778701 2.114696 2.319248 2.315308 2.841119 2.169826 2.480988 2.284291 2.388783 2.477614 2.806490 2.593824 2.900194 2.560432 2.715444 2.666758 2.971762 2.682180 3.070131 3.041029 2.897838 2.938250 3.104071 3.154434 2.973698 3.023866 2.966242 2.769021 2.708740 2.620943 2.549764 2.585105 2.671320 2.623297 2.624944 2.607943 2.698070 2.633679 2.666314 2.761853 3.027608 2.675091 3.115400 2.785153 2.789710 2.688119 4.903738 5.153349 11.804271 11.476324 11.519390 13.842169 13.843996 13.699978 25.478884 29.545959 57.404772 57.405884 57.417559 57.380965 57.383238 57.397184 57.396804 57.371046 105.851317 105.847347 431.534182 494.998855 1.200627309196D+03 PT2812.600S 2018-04-20T19:07:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S P O O 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 H -0.240464 0.696122 -0.484736 -0.484673 -0.016952 -0.688568 -0.688562 -0.690957 -0.207718 -0.208025 -0.672328 -0.672245 0.242155 0.222838 0.242547 0.242443 0.242179 0.222881 0.251093 0.214761 0.251037 0.206836 0.237127 0.236959 0.207062 0.207921 0.230786 0.230923 0.207917 0.230870 0.230775 0.00000 -9.95085 -9.94570 -9.89200 -9.89196 -9.89117 -9.89109 -9.88903 -7.64331 -6.43786 -5.66944 -5.65605 -5.65591 -4.65513 -4.65481 -4.65148 -0.94389 -0.91769 -0.75480 -0.69617 -0.68154 -0.64975 -0.62536 -0.62333 -0.57924 -0.55601 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1.29272 1.55285 1.68585 4.66798 4.76439 4.83237 5.16922 5.17602 5.23026 6.34152 7.32441 22.47792 22.49687 22.50457 22.61500 22.62563 22.63405 22.64058 22.64315 41.45368 41.51536 166.72148 191.51922 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.04270 -76.46655 -18.78269 -18.78263 -9.95097 -9.95085 -9.94570 -9.89200 -9.89196 -9.89117 -9.89109 -9.88903 -7.64331 -6.43786 -5.66944 -5.65605 -5.65591 -4.65513 -4.65481 -4.65148 -0.94389 -0.91769 -0.75480 -0.69617 -0.68154 -0.64975 -0.62536 -0.62333 -0.57924 -0.55601 -0.52822 -0.48433 -0.45646 -0.42988 -0.42219 -0.41654 -0.39971 -0.39304 -0.38102 -0.36430 -0.36012 -0.35191 -0.34971 -0.34040 -0.33647 -0.32593 -0.32361 -0.32268 -0.30500 -0.30359 -0.29851 -0.27847 -0.27585 -0.24765 -0.23600 -0.19845 -0.19693 -0.04816 -0.00288 0.00264 0.03870 0.07730 0.08787 0.09371 0.10180 0.11395 0.11527 0.11746 0.11854 0.12718 0.12846 0.15838 0.15884 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74111 1.22726 0.97858 1.00946 1.06858 0.93231 1.80481 1.80457 1.78409 0.21139 0.21123 0.21410 0.75953 0.75897 0.50357 0.95893 0.93664 0.39113 0.74238 1.22709 0.95705 1.02374 1.02143 0.51769 1.83105 1.82498 1.83036 0.16563 0.16746 0.16353 0.56624 0.48430 0.58630 0.43478 0.34698 0.36096 1.13245 0.85937 0.93750 0.96525 1.10428 1.10466 1.18036 0.36486 0.38982 0.45591 1.13245 0.85937 0.93750 0.96519 1.11030 1.08985 1.18917 0.36998 0.38421 0.45629 1.17446 0.81404 0.71528 0.62806 0.79941 0.88231 0.86598 0.12400 0.03064 0.04075 1.17425 0.81428 0.72296 0.69915 0.90173 0.87256 0.93147 0.18909 0.14204 0.21340 1.17425 0.81428 0.72295 0.69917 0.89996 0.87747 0.92835 0.18726 0.14867 0.20850 1.17424 0.81429 0.72358 0.69915 0.93031 0.94522 0.83257 0.20343 0.23881 0.10143 1.17445 0.81425 0.74973 0.59601 0.76919 0.85822 0.94087 0.08067 0.06281 0.15911 1.17445 0.81425 0.74971 0.59602 0.77364 0.85933 0.93539 0.08334 0.05859 0.16081 1.17424 0.81437 0.72809 0.67217 0.92658 0.86338 0.92443 0.21941 0.11729 0.21407 1.17424 0.81437 0.72811 0.67210 0.92659 0.86040 0.92737 0.21948 0.11222 0.21899 0.50711 0.25266 0.50836 0.27569 0.50806 0.24927 0.50803 0.24931 0.50712 0.25254 0.50836 0.27570 0.50808 0.24198 0.50804 0.28397 0.50807 0.24180 0.51603 0.27841 0.50860 0.25756 0.50857 0.25761 0.51607 0.27830 0.50697 0.28458 0.50878 0.26293 0.50886 0.26240 0.50697 0.28461 0.50888 0.26244 0.50878 0.26296 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 S P O O 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 H -0.296243 0.748036 -0.494471 -0.494317 -0.074944 -0.660935 -0.660860 -0.663032 -0.205316 -0.205541 -0.654037 -0.653880 0.240226 0.215955 0.242674 0.242663 0.240344 0.215940 0.249941 0.207993 0.250131 0.205557 0.233832 0.233818 0.205638 0.208449 0.228285 0.228734 0.208415 0.228678 0.228263 0.00000 2.01881970e-01 -2.89728969e-02 8.62197555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5131 -0.0736 2.1915 2.2520 -79.7034 -84.4309 -100.4967 0.0123 -1.3987 0.5750 8.5069 3.7794 -12.2864 0.0123 -1.3987 0.5750 -16.9430 -3.6195 57.3245 11.1764 -0.8113 15.5376 -11.8752 -2.0060 10.3266 0.7285 -1440.9693 -1794.4101 -874.7641 -3.6019 58.9986 -4.6186 -15.7297 78.1712 -17.4803 -516.9863 -394.8396 -453.6802 -4.4272 20.2819 -2.1244 0 -1205.2454445 6.424E-9 9.304E-6 6.324695,2.809918,-9.134613,0.0091749,-1.0398882,0.4274842 C01 [X(C8H19O2P1S1)] 0.201882 -0.0289729 0.8621976 @ 0.000000968 -0.000005917 -0.000005725 -0.000017377 0.000009770 -0.000005769 0.000043058 -0.000033650 -0.000001846 0.000006779 0.000006535 0.000003729 0.000023876 0.000002601 0.000003564 -0.000014052 0.000015940 -0.000009066 -0.000018788 -0.000018735 -0.000002902 -0.000004417 0.000004240 0.000012757 -0.000022098 0.000020625 0.000008554 -0.000015008 -0.000006619 0.000014972 -0.000009867 0.000007329 0.000001144 -0.000005693 -0.000000905 0.000006049 0.000004327 -0.000001166 -0.000000674 0.000001126 -0.000002129 -0.000000822 0.000004530 -0.000001901 0.000000607 0.000002275 0.000005831 0.000004338 0.000001179 0.000001312 0.000001130 -0.000000551 0.000005466 0.000001123 0.000000472 -0.000000073 -0.000004710 -0.000000325 0.000002696 -0.000002407 0.000000584 0.000001294 -0.000001873 -0.000001377 -0.000000822 -0.000002689 0.000001127 -0.000014078 -0.000005936 0.000001864 0.000000621 0.000000633 0.000001471 0.000001144 -0.000002028 0.000005920 0.000000833 -0.000005916 0.000006684 -0.000004661 -0.000008179 0.000003000 0.000005431 -0.000003950 0.000000454 0.000001157 0.000000702 0.000000631 -0.000000742 0.000002299 -0.000000771 -0.000001428 0.000002889 191.12316099999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(9,10)/CRV:11.4,12.1/rA:31S1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s5;s3;s4;s9;s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000298845 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H19O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.12316099999993 0 1 AuxInfo=1/0/N:11,12,6,7,8,9,10,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(9,10)/CRV:11.4,12.1/rA:31S1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s5;s3;s4;s9;s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3386.inp" -scrdir="/scratch/" chk=000298845-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298845 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 31 16 16 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 1 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 0 1 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000090 0.102941 0.030996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.3454238322 174 388 174 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.12316099999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(9,10)/CRV:11.4,12.1/rA:31S1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s5;s3;s4;s9;s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.085601 0.000000 3.226387 1.747803 0.000000 3.224800 1.747787 2.788064 0.000000 3.458400 1.908300 2.807121 2.806367 0.000000 3.789408 2.789166 3.200559 4.166316 1.547390 0.000000 3.784081 2.788116 4.166479 3.201525 1.547356 2.550952 0.000000 4.750279 2.813725 3.084367 3.080440 1.547613 2.556330 2.556384 0.000000 3.510561 2.807017 1.486722 3.708220 4.213926 4.420479 5.486012 4.563884 0.000000 3.507997 2.806749 3.707959 1.486723 4.213089 5.486469 4.420487 4.559968 4.138924 0.000000 4.760544 4.034122 2.423220 5.052354 5.028540 4.873457 6.460307 5.191823 1.527513 5.613310 0.000000 4.752528 4.032309 5.053684 2.423340 5.025715 6.458429 4.870211 5.187078 5.615222 1.527544 7.051752 0.000000 3.282229 2.957081 3.599363 4.499231 2.206746 1.104974 2.805939 3.525062 4.590420 5.647022 5.119336 6.677218 0.000000 4.795891 3.783073 4.190727 4.968224 2.170160 1.106156 2.782408 2.813363 5.456924 6.352058 5.790039 7.176253 1.791911 0.000000 4.101067 2.999632 2.765924 4.455514 2.203471 1.103672 3.519049 2.787382 3.860130 5.745669 4.021768 6.856557 1.793531 1.792670 0.000000 4.086748 2.994158 4.454305 2.763246 2.203410 3.519035 1.103714 2.790378 5.742563 3.854505 6.855945 4.013838 3.823473 3.796125 4.377005 0.000000 3.279392 2.959276 4.499604 3.607281 2.206442 2.802709 1.104917 3.525039 5.646983 4.598666 6.678910 5.124091 2.604262 3.137568 3.822586 1.793532 0.000000 4.794114 3.782490 4.968868 4.188405 2.170240 2.785661 1.106169 2.810357 6.352714 5.454043 7.179876 5.782497 3.147239 2.558760 3.796896 1.792776 1.791990 0.000000 4.992413 3.006399 2.613678 3.434177 2.202851 2.799561 3.521994 1.102902 4.007591 4.840221 4.393577 5.646083 3.809924 3.169437 2.576594 3.806676 4.379878 3.821360 0.000000 5.602613 3.801181 4.090886 4.088096 2.168571 2.797383 2.798646 1.106835 5.566015 5.563024 6.050175 6.046235 3.819283 2.599874 3.127680 3.134307 3.818634 2.597825 1.793929 0.000000 4.990837 3.007274 3.440877 2.610309 2.203007 3.522076 2.798778 1.102867 4.846688 4.003713 5.652360 4.388744 4.380153 3.823009 3.805151 2.578874 3.811011 3.163252 1.791246 1.793844 0.000000 4.018070 3.247988 2.114380 3.624418 4.797026 5.271306 5.976331 4.966723 1.107427 3.753617 2.189457 5.170690 5.502272 6.292551 4.785052 6.038599 6.198453 6.894436 4.424889 6.026882 5.016877 0.000000 2.831550 2.852803 2.124129 3.947569 4.426947 4.522005 5.528252 5.107127 1.108092 4.202540 2.196560 5.728439 4.420937 5.612004 4.095949 5.837933 5.468952 6.453052 4.720867 6.094752 5.422767 1.804806 0.000000 2.826661 2.850754 3.943051 2.124421 4.426515 5.529272 4.523282 5.103840 4.196531 1.108082 5.722339 2.196315 5.469520 6.452615 5.842068 4.090288 4.430800 5.612107 5.416549 6.092818 4.717683 3.942769 3.964378 0.000000 4.021647 3.250495 3.626879 2.113799 4.797201 5.978215 5.271890 4.962882 3.757940 1.107332 5.171077 2.189731 6.199444 6.895690 6.043404 4.780185 5.510996 6.289897 5.010322 6.023369 4.420942 3.111826 3.954994 1.804781 0.000000 5.342204 4.906337 3.394659 5.846285 6.063973 5.897517 7.450298 6.271107 2.168575 6.191403 1.106041 7.651349 6.040579 6.833049 5.056629 7.816077 7.595899 8.213800 5.478265 7.149447 6.677296 2.525079 2.555920 6.221992 5.628205 0.000000 4.730735 4.149077 2.695791 5.453647 4.867417 4.379711 6.304207 5.179338 2.177248 6.172807 1.103391 7.619896 4.543789 5.235531 3.446541 6.865204 6.454942 6.930304 4.417766 5.916083 5.828180 3.105524 2.527950 6.191025 5.894295 1.792800 0.000000 5.509065 4.402867 2.659694 5.202971 5.162639 5.102609 6.659465 4.992988 2.179616 5.868225 1.103578 7.199435 5.560517 5.908077 4.193380 6.999089 7.046457 7.297069 4.049722 5.794235 5.410562 2.544245 3.112114 6.171930 5.365571 1.791841 1.792157 0.000000 5.334432 4.904766 5.847484 3.394774 6.061426 7.448937 5.894367 6.266498 6.193246 2.168637 7.651132 1.106045 7.594545 8.210495 7.817738 5.048211 6.045683 6.825830 6.671091 7.145550 5.473492 5.627200 6.228701 2.555522 2.525691 8.128213 8.290777 7.845213 0.000000 5.503179 4.402591 5.207741 2.659756 5.159878 6.657479 5.098643 4.988198 5.874532 2.179614 7.203045 1.103554 7.044735 7.293643 6.999079 4.186405 5.564001 5.898242 5.404831 5.789644 4.044696 5.371312 6.181773 3.111919 2.544435 7.849509 7.817924 7.181195 1.791905 0.000000 4.717046 4.144299 5.452214 2.695610 4.862641 6.299921 4.374508 5.173903 6.171181 2.177026 7.617455 1.103402 6.451318 6.923720 6.863233 3.436874 4.546072 5.226533 5.821458 5.911913 4.412571 5.890579 6.192240 2.527486 3.105516 8.288217 8.058529 7.813032 1.792916 1.792179 0.000000 C8H19O2PS 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 0 191.12316099999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(9,10)/CRV:11.4,12.1/rA:31S1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s5;s3;s4;s9;s10;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6603109 0.5695862 0.4478767 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= 7021 NPrTT= 33203 LenC2= 6566 LenP2D= 20425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.82319633462 -1204.88404706095 -0.060850726336 -1205.18662642269 -0.302579361741 -1205.17114259654 0.015483826153 -1205.24253001586 -0.071387419320 -1205.24523710409 -0.002707088227 -1205.24551796100 -0.000280856912 -1205.24558074681 -0.000062785813 -1205.24558253186 -0.000001785045 -1205.24552796041 0.000054571444 -1205.24552840115 -0.000000440740 -1205.24552821331 0.000000187843 -1205.24552846087 -0.000000247556 -1205.24552846813 -0.000000007264 -1205.24552846833 -0.000000000202 -1205.24552846837 -0.000000000042 -1205.24552846839 -0.000000000015 -1205.24552847 17 1.200626827134e+03 -4.910072789881e+03 1.470855010447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596602. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.95D-15 1.04D-09 XBig12= 2.34D+02 6.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.95D-15 1.04D-09 XBig12= 7.74D+01 1.51D+00. 93 vectors produced by pass 2 Test12= 6.95D-15 1.04D-09 XBig12= 1.41D-01 4.90D-02. 93 vectors produced by pass 3 Test12= 6.95D-15 1.04D-09 XBig12= 4.30D-05 6.97D-04. 40 vectors produced by pass 4 Test12= 6.95D-15 1.04D-09 XBig12= 2.64D-09 6.26D-06. 4 vectors produced by pass 5 Test12= 6.95D-15 1.04D-09 XBig12= 1.76D-13 6.70D-08. 1 vectors produced by pass 6 Test12= 6.95D-15 1.04D-09 XBig12= 9.66D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.095 -0.003 137.876 0.044 -4.982 134.146 210.570 -0.040 211.071 0.213 -24.484 287.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.500S 2018-04-20T19:12:53.000+02:00 -88.04273 -76.46657 -18.78269 -18.78262 -9.95095 -9.95084 -9.94571 -9.89201 -9.89197 -9.89116 -9.89109 -9.88904 -7.64334 -6.43788 -5.66947 -5.65607 -5.65594 -4.65515 -4.65482 -4.65150 -0.94388 -0.91767 -0.75481 -0.69616 -0.68153 -0.64975 -0.62536 -0.62334 -0.57923 -0.55600 -0.52822 -0.48434 -0.45645 -0.42989 -0.42218 -0.41653 -0.39972 -0.39304 -0.38103 -0.36429 -0.36010 -0.35191 -0.34971 -0.34040 -0.33646 -0.32593 -0.32360 -0.32268 -0.30500 -0.30359 -0.29852 -0.27846 -0.27585 -0.24764 -0.23599 -0.19845 -0.19696 -0.04818 -0.00290 0.00258 0.03863 0.07731 0.08788 0.09372 0.10181 0.11395 0.11527 0.11746 0.11854 0.12718 0.12847 0.15838 0.15887 0.16461 0.16628 0.16754 0.17021 0.17294 0.17789 0.17958 0.18834 0.19358 0.19426 0.20142 0.20552 0.21041 0.22867 0.23722 0.24598 0.26891 0.27198 0.27537 0.28330 0.28366 0.28869 0.30101 0.30345 0.32188 0.33074 0.34749 0.35393 0.35893 0.36007 0.36953 0.37958 0.39015 0.42309 0.46200 0.48464 0.49038 0.50552 0.50778 0.55069 0.57045 0.59395 0.61319 0.62429 0.66122 0.68732 0.77039 0.77179 0.83732 0.84470 0.86218 0.87969 0.88944 0.90639 0.91964 0.94822 0.96548 0.98219 0.99671 1.01690 1.03055 1.05198 1.07287 1.07594 1.07963 1.08165 1.09556 1.10681 1.12298 1.12509 1.15126 1.16179 1.19307 1.21057 1.23118 1.25425 1.26645 1.26924 1.29272 1.55287 1.68582 4.66798 4.76438 4.83231 5.16917 5.17601 5.23026 6.34149 7.32438 22.47793 22.49688 22.50456 22.61500 22.62563 22.63404 22.64057 22.64314 41.45369 41.51536 166.72145 191.51919 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 S P O O 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 H -0.295974 0.746928 -0.494274 -0.494164 -0.074867 -0.660948 -0.660835 -0.662869 -0.205135 -0.205395 -0.653950 -0.653818 0.240237 0.215973 0.242685 0.242677 0.240337 0.215958 0.249919 0.207976 0.250116 0.205538 0.233790 0.233770 0.205635 0.208434 0.228251 0.228706 0.208408 0.228662 0.228227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O O C C C C C C C C -0.295974 0.746928 -0.494274 -0.494164 -0.074867 0.037948 0.038137 0.045143 0.234193 0.234010 0.011443 0.011479 0.00000 -3.41126481e-03 -4.52340812e-02 -8.84504024e-01 1.41094541e+02 -3.24220353e-03 1.37875722e+02 4.37033033e-02 -4.98222451e+00 1.34146149e+02 -14.4373 -7.7337 -0.0018 0.0016 0.0018 11.4242 18.8968 26.0920 33.5063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0152 24.5999 33.4460 38.2282 54.1166 98.1395 113.3882 137.6105 181.5798 192.5944 216.3369 225.7045 241.8374 248.6307 249.6257 270.3812 276.4587 279.2192 296.0782 331.7160 373.9997 388.8097 430.6355 440.0929 498.6219 621.1267 664.6692 670.1158 804.4229 810.1222 810.5676 877.5854 885.6118 940.9286 942.2890 962.4103 1017.1967 1022.9496 1025.8773 1030.8063 1100.0915 1103.3361 1135.7677 1136.3373 1189.7640 1226.7956 1227.3598 1259.4200 1261.7021 1354.2600 1357.4586 1378.3431 1378.8079 1391.7511 1391.8648 1405.3363 1448.8972 1457.8602 1457.8959 1469.4519 1469.5882 1473.7874 1475.5900 1476.1817 1477.3955 1485.3109 1487.3512 1498.3964 2971.0031 2973.8082 2979.0212 2981.6788 2986.5722 2991.5572 2991.7936 3034.8334 3035.9034 3074.6219 3078.6071 3083.7824 3087.8935 3088.0760 3092.2722 3096.0488 3104.2461 3104.4550 3108.9751 2.4165 2.4863 2.1881 2.5245 3.8855 3.7496 3.1666 5.5941 4.6188 1.0305 2.0455 1.2317 1.8645 1.1482 1.1444 3.4276 2.4010 2.2526 2.9705 3.9665 2.8042 2.8969 3.8755 3.6702 4.5671 5.9310 6.2535 8.1666 2.9818 1.1079 1.1145 3.7244 3.3178 1.6227 1.6112 1.2053 1.9454 1.6242 1.8232 2.3506 2.1738 2.1699 1.4773 1.4707 2.0207 2.9520 2.8637 1.1321 1.1321 1.2467 1.2445 1.1841 1.1802 1.2426 1.2426 1.1925 1.0454 1.0411 1.0410 1.0482 1.0484 1.0501 1.0491 1.0543 1.0509 1.0742 1.0799 1.0528 1.0557 1.0560 1.0352 1.0356 1.0370 1.0363 1.0363 1.1079 1.1081 1.1000 1.0988 1.0972 1.0982 1.0981 1.1008 1.1001 1.1019 1.1019 1.1006 0.0004 0.0009 0.0014 0.0022 0.0067 0.0213 0.0240 0.0624 0.0897 0.0225 0.0564 0.0370 0.0642 0.0418 0.0420 0.1476 0.1081 0.1035 0.1534 0.2572 0.2311 0.2580 0.4234 0.4188 0.6690 1.3481 1.6277 2.1607 1.1368 0.4284 0.4314 1.6900 1.5332 0.8465 0.8429 0.6578 1.1860 1.0014 1.1305 1.4716 1.5500 1.5564 1.1228 1.1189 1.6853 2.6177 2.5417 1.0580 1.0619 1.3471 1.3511 1.3254 1.3220 1.4181 1.4184 1.3876 1.2930 1.3037 1.3037 1.3336 1.3341 1.3438 1.3459 1.3536 1.3515 1.3962 1.4075 1.3927 5.4905 5.5020 5.4130 5.4244 5.4497 5.4641 5.4652 6.0121 6.0173 6.1266 6.1361 6.1476 6.1696 6.1698 6.2018 6.2127 6.2563 6.2571 6.2680 0.0973 0.0435 1.8196 1.9408 0.0139 1.1693 3.0532 6.1388 7.4369 0.1442 5.6479 0.0149 9.4572 0.5969 0.2940 3.0628 0.2334 2.3914 0.3247 6.2333 0.0486 0.0147 0.6578 14.8380 12.7605 29.5658 114.4395 122.4655 8.8765 0.2841 6.0622 178.0804 98.3609 1.6722 1.7882 0.0365 93.3891 38.5434 35.6058 103.2485 0.1275 19.6837 0.0202 9.7082 61.7862 3.3260 5.0924 2.8696 3.2877 4.2916 5.4371 23.0075 28.3142 37.6218 15.3987 17.8266 0.0055 3.5491 23.2429 1.7784 0.6418 7.8154 16.2508 10.1080 6.0403 2.8313 13.3881 27.8070 0.3712 83.6509 17.2912 21.1166 39.6415 46.2757 7.9077 10.8586 21.9311 1.6369 20.7580 33.9787 2.7048 60.1790 9.5628 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