Gaussian 09 GINC-KIMIK2035 CBGUSER 000155735 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1146999999999 0 1 AuxInfo=1/0/N:12,14,16,6,13,7,10,9,11,15,8,2,4,5,3,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:30OOOO1O1CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s4s6s8;s1s8;s3s8;s7;s11;s10;s1s5s13;s3;s6;s6;s7;s12;s12;s12;s13;s14;s14;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1087.inp" -scrdir="/scratch/" chk=000155735.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155735 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 10 11 12 12 12 13 13 14 14 14 16 16 16 10 15 7 27 11 16 9 15 7 9 17 18 12 19 9 10 11 14 13 20 21 22 15 23 24 25 26 28 29 30 1.4236 1.3657 1.4265 0.9725 1.382 1.4134 1.2303 1.2262 1.5302 1.5211 1.0955 1.0973 1.5223 1.095 1.471 1.3452 1.445 1.4996 1.3378 1.0955 1.0941 1.0958 1.4725 1.0844 1.093 1.0947 1.0949 1.0943 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 11 7 7 7 9 9 17 2 2 2 6 6 12 9 9 10 4 4 6 1 1 8 3 3 8 7 7 7 20 20 21 11 11 15 10 10 10 24 24 25 1 1 5 3 3 3 28 28 29 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 27 16 9 17 18 17 18 18 6 12 19 12 19 19 10 11 11 6 8 8 8 14 14 8 13 13 20 21 22 21 22 22 15 23 23 24 25 26 25 26 26 5 13 13 28 29 30 29 30 30 122.093 108.0305 110.6998 112.965 110.2502 109.2779 107.9922 108.0268 108.195 109.6519 107.4494 107.6517 111.1266 110.7612 110.0795 119.1041 122.1749 118.7063 123.4659 120.0114 116.5225 120.6562 111.8626 127.445 119.3967 119.2045 121.3645 110.3682 111.2109 111.2685 108.5589 106.6402 108.6438 120.395 121.8564 117.7438 113.3331 109.9711 109.8497 107.9054 107.3688 108.2536 122.3193 116.7835 120.8972 108.0334 112.1467 111.206 107.7137 107.7008 109.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 27 27 27 16 16 11 11 11 9 9 9 17 17 17 18 18 18 7 7 17 17 18 18 2 2 2 6 6 6 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 1 1 1 8 8 8 3 3 8 8 11 11 23 23 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 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 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 10 10 15 15 7 7 7 11 11 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 8 14 5 13 6 12 19 8 13 28 29 30 2 12 19 2 12 19 2 12 19 4 8 4 8 4 8 20 21 22 20 21 22 20 21 22 4 6 4 6 1 14 1 14 3 13 3 13 24 25 26 24 25 26 15 23 15 23 1 5 1 5 0.0994 -177.8695 -179.8005 0.2392 -57.5587 63.3341 -178.1313 -90.0016 87.8956 176.6805 58.1272 -65.331 -59.4614 -178.1036 59.2057 179.614 60.9717 -61.7189 60.8221 -57.8202 179.4892 -30.8466 148.9742 91.3525 -88.8267 -151.843 27.9778 58.204 178.7522 -59.9797 178.1634 -61.2884 59.9797 -58.7534 61.7948 -176.9371 -91.592 88.5806 89.8248 -90.0026 -178.9938 -1.3683 -0.3611 177.2645 -3.2796 178.8701 178.1317 0.2814 -177.1017 62.034 -57.0115 5.0991 -115.7652 125.1893 -177.7922 1.3977 0.0622 179.2521 -0.3157 179.7233 -179.5383 0.5008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7114 LenP2D= 23598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.33D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00399 0.00438 0.00488 0.00700 0.01167 0.01335 0.01411 0.01642 0.01769 0.02018 0.02056 0.02246 0.02869 0.03137 0.03745 0.04243 0.04574 0.05385 0.05512 0.05654 0.05900 0.06817 0.07132 0.07443 0.07947 0.09303 0.10381 0.10968 0.12090 0.13239 0.14237 0.15757 0.15934 0.15991 0.16011 0.16035 0.16054 0.16143 0.16316 0.16440 0.17443 0.18209 0.20577 0.21675 0.22797 0.23757 0.24135 0.24766 0.24847 0.25183 0.26289 0.27957 0.29118 0.29846 0.30548 0.31022 0.32462 0.33502 0.34020 0.34141 0.34155 0.34205 0.34231 0.34270 0.34297 0.34341 0.34373 0.34440 0.34877 0.35469 0.35841 0.36030 0.37569 0.38932 0.41401 0.42887 0.49836 0.53118 0.54702 0.57771 0.61056 0.87534 0.91037 RFO step: Lambda=-6.73075654D-08. 1 2 3 0.00183868 0.00000265 0.00000000 0.00000238 0.00000006 0.00000006 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 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 2.60199 2.84724 2.80644 1.87536 2.64250 2.82198 2.39284 2.34311 2.92444 2.90677 2.10033 2.08737 2.90341 2.08366 2.83463 2.64938 2.75734 2.83901 2.61978 2.08598 2.08842 2.09440 2.72007 2.06331 2.07813 2.08230 2.09006 2.07997 2.08735 2.08685 2.15294 1.88951 2.03866 1.98388 1.90084 1.94321 1.82555 1.94465 1.85697 1.92520 1.93219 1.80382 1.96613 1.89628 1.93323 2.08184 2.15320 2.04296 2.09887 2.12722 2.04672 2.11680 1.94047 2.22552 2.12555 2.02581 2.13179 1.92234 1.93737 1.94441 1.88712 1.89206 1.87871 2.13620 2.09206 2.05414 1.95428 1.91165 1.91357 1.94022 1.85581 1.88632 2.01928 1.97575 2.28707 1.82028 1.95010 1.91721 1.91131 1.91844 1.94269 0.01469 -3.09909 3.07930 -0.10688 -1.37895 0.80917 2.87979 -0.93497 2.19781 -2.79426 1.42592 -0.73899 -1.40911 2.70536 0.55662 2.84656 0.67785 -1.47090 0.80433 -1.36439 2.77005 -0.56547 2.72757 1.50574 -1.48440 -2.77816 0.51489 0.91918 3.00866 -1.18105 3.08404 -1.10967 0.98381 -1.07116 1.01832 3.11180 -0.72803 2.25948 2.52623 -0.76945 -2.93623 0.17266 0.09973 -3.07455 -0.24198 2.90896 3.00994 -0.12230 2.68179 0.52115 -1.54594 -0.42983 -2.59048 1.62561 -3.10736 -0.00943 0.02538 3.12332 0.08415 -3.11072 -3.01469 0.07363 0.00002 -0.00004 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00046 0.00002 0.00002 0.00011 0.00045 -0.00005 0.00001 -0.00013 0.00012 -0.00001 -0.00003 0.00004 0.00000 -0.00005 -0.00006 0.00009 -0.00001 -0.00012 -0.00002 -0.00001 0.00003 0.00013 -0.00001 -0.00002 -0.00003 0.00003 -0.00003 -0.00015 -0.00001 0.00002 -0.00014 -0.00026 0.00001 0.00025 -0.00007 -0.00004 -0.00017 0.00004 0.00003 0.00001 -0.00032 0.00011 0.00015 0.00000 -0.00014 0.00016 0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00013 0.00014 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00006 0.00011 -0.00004 -0.00005 -0.00002 0.00006 -0.00004 0.00007 -0.00005 -0.00001 0.00010 -0.00009 -0.00003 0.00014 0.00010 -0.00024 -0.00017 -0.00019 -0.00019 0.00017 0.00004 0.00032 -0.00025 -0.00022 0.00044 0.00052 0.00031 0.00048 0.00030 -0.00089 -0.00065 0.00051 0.00051 0.00037 -0.00057 -0.00068 -0.00086 -0.00069 -0.00080 -0.00098 -0.00084 -0.00096 -0.00113 -0.00013 -0.00024 0.00015 0.00004 0.00009 -0.00001 -0.00036 -0.00019 -0.00027 -0.00023 -0.00006 -0.00014 0.00003 0.00020 0.00012 0.00019 0.00031 -0.00013 -0.00002 -0.00048 -0.00052 -0.00016 -0.00021 0.00085 0.00059 0.00054 0.00028 -0.00127 -0.00141 -0.00134 -0.00123 -0.00137 -0.00131 -0.00020 -0.00023 0.00004 0.00001 -0.00041 -0.00029 -0.00039 -0.00027 -0.00003 0.00010 0.00007 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00000 -0.00012 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00017 0.00006 -0.00006 0.00000 -0.00010 0.00004 0.00005 -0.00006 -0.00007 0.00019 0.00000 -0.00001 -0.00003 -0.00008 0.00005 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00011 -0.00011 -0.00013 0.00013 0.00000 0.00000 -0.00013 0.00004 0.00002 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00007 -0.00009 -0.00008 0.00018 -0.00007 0.00001 0.00007 0.00009 -0.00025 0.00003 0.00004 0.00000 0.00008 -0.00033 -0.00029 0.00015 0.00032 0.00037 0.00028 0.00032 -0.00016 -0.00032 0.00064 0.00066 0.00071 -0.00156 -0.00142 -0.00137 -0.00143 -0.00130 -0.00124 -0.00145 -0.00132 -0.00126 -0.00047 -0.00017 -0.00057 -0.00027 -0.00056 -0.00026 0.00004 -0.00001 -0.00004 -0.00009 -0.00014 -0.00017 -0.00013 -0.00018 -0.00021 0.00059 0.00029 0.00048 0.00018 0.00002 -0.00002 0.00012 0.00009 -0.00001 0.00017 -0.00011 0.00006 -0.00250 -0.00234 -0.00258 -0.00246 -0.00230 -0.00255 0.00011 0.00007 -0.00005 -0.00010 -0.00013 0.00008 -0.00008 0.00012 0.00012 -0.00036 0.00009 0.00004 0.00012 0.00048 -0.00003 0.00002 -0.00014 0.00013 -0.00003 -0.00003 0.00001 0.00003 -0.00009 -0.00005 -0.00003 0.00002 -0.00008 -0.00002 -0.00001 0.00002 0.00011 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00016 -0.00001 -0.00001 -0.00011 -0.00044 0.00007 0.00019 -0.00007 -0.00014 -0.00013 0.00008 -0.00003 -0.00006 -0.00013 0.00011 0.00013 -0.00004 -0.00023 0.00021 0.00006 -0.00001 -0.00007 0.00005 -0.00002 -0.00002 0.00004 -0.00012 0.00017 -0.00004 0.00000 -0.00009 -0.00002 0.00014 0.00001 -0.00003 -0.00002 0.00007 -0.00006 0.00003 -0.00007 0.00006 0.00001 -0.00018 0.00015 0.00007 0.00011 -0.00017 -0.00008 -0.00044 -0.00016 0.00021 0.00004 0.00040 -0.00057 -0.00051 0.00058 0.00084 0.00069 0.00077 0.00062 -0.00104 -0.00097 0.00115 0.00117 0.00108 -0.00212 -0.00211 -0.00223 -0.00212 -0.00210 -0.00222 -0.00229 -0.00228 -0.00240 -0.00060 -0.00041 -0.00043 -0.00023 -0.00046 -0.00027 -0.00032 -0.00020 -0.00031 -0.00032 -0.00020 -0.00031 -0.00010 0.00002 -0.00009 0.00079 0.00060 0.00034 0.00015 -0.00046 -0.00054 -0.00004 -0.00012 0.00084 0.00076 0.00043 0.00034 -0.00376 -0.00375 -0.00393 -0.00369 -0.00368 -0.00385 -0.00009 -0.00016 -0.00001 -0.00008 -0.00053 -0.00021 -0.00047 -0.00015 2.60211 2.84688 2.80653 1.87540 2.64262 2.82246 2.39281 2.34313 2.92430 2.90690 2.10030 2.08734 2.90342 2.08369 2.83454 2.64932 2.75731 2.83903 2.61970 2.08596 2.08841 2.09443 2.72019 2.06330 2.07815 2.08226 2.09006 2.07997 2.08718 2.08684 2.15293 1.88940 2.03822 1.98396 1.90103 1.94314 1.82541 1.94452 1.85705 1.92517 1.93213 1.80368 1.96624 1.89642 1.93319 2.08161 2.15341 2.04302 2.09886 2.12715 2.04677 2.11678 1.94045 2.22556 2.12543 2.02598 2.13175 1.92234 1.93728 1.94439 1.88726 1.89206 1.87868 2.13618 2.09213 2.05408 1.95431 1.91158 1.91363 1.94024 1.85564 1.88647 2.01935 1.97586 2.28690 1.82020 1.94967 1.91706 1.91151 1.91848 1.94308 0.01411 -3.09960 3.07988 -0.10604 -1.37827 0.80993 2.88040 -0.93601 2.19685 -2.79311 1.42710 -0.73791 -1.41123 2.70325 0.55439 2.84444 0.67575 -1.47312 0.80203 -1.36667 2.76766 -0.56608 2.72716 1.50532 -1.48463 -2.77862 0.51462 0.91886 3.00846 -1.18136 3.08372 -1.10987 0.98350 -1.07126 1.01834 3.11171 -0.72724 2.26008 2.52657 -0.76930 -2.93670 0.17212 0.09970 -3.07467 -0.24114 2.90972 3.01037 -0.12196 2.67803 0.51740 -1.54987 -0.43353 -2.59416 1.62176 -3.10745 -0.00959 0.02537 3.12324 0.08361 -3.11094 -3.01516 0.07348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.009229 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.199767e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 10 11 12 12 12 13 13 14 14 14 16 16 16 10 15 7 27 11 16 9 15 7 9 17 18 12 19 9 10 11 14 13 20 21 22 15 23 24 25 26 28 29 30 1.3769 1.5067 1.4851 0.9924 1.3984 1.4933 1.2662 1.2399 1.5475 1.5382 1.1114 1.1046 1.5364 1.1026 1.5 1.402 1.4591 1.5023 1.3863 1.1039 1.1051 1.1083 1.4394 1.0919 1.0997 1.1019 1.106 1.1007 1.1046 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 11 7 7 7 9 9 17 2 2 2 6 6 12 9 9 10 4 4 6 1 1 8 3 3 8 7 7 7 20 20 21 11 11 15 10 10 10 24 24 25 1 1 5 3 3 3 28 28 29 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 27 16 9 17 18 17 18 18 6 12 19 12 19 19 10 11 11 6 8 8 8 14 14 8 13 13 20 21 22 21 22 22 15 23 23 24 25 26 25 26 26 5 13 13 28 29 30 29 30 30 123.3546 108.2609 116.8066 113.6681 108.9102 111.3379 104.5964 111.4202 106.3963 110.3057 110.7061 103.3511 112.6509 108.6491 110.7657 119.2804 123.3693 117.0528 120.2562 121.8806 117.2683 121.2837 111.181 127.513 121.785 116.0706 122.1424 110.1421 111.0031 111.4067 108.1242 108.4068 107.642 122.3953 119.8661 117.6934 111.9721 109.5298 109.6393 111.1664 106.3302 108.0781 115.6962 113.2021 131.0392 104.2942 111.7327 109.8482 109.5099 109.9184 111.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 27 27 27 16 16 11 11 11 9 9 9 17 17 17 18 18 18 7 7 17 17 18 18 2 2 2 6 6 6 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 1 1 1 8 8 8 3 3 8 8 11 11 23 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 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 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 10 10 15 15 7 7 7 11 11 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 8 14 5 13 6 12 19 8 13 28 29 30 2 12 19 2 12 19 2 12 19 4 8 4 8 4 8 20 21 22 20 21 22 20 21 22 4 6 4 6 1 14 1 14 3 13 3 13 24 25 26 24 25 26 15 23 15 23 1 5 1 0.8415 -177.565 176.4308 -6.1239 -79.0081 46.3619 164.9996 -53.5697 125.9254 -160.0993 81.6994 -42.341 -80.7361 155.0056 31.8917 163.0959 38.8377 -84.2762 46.0845 -78.1738 158.7124 -32.3991 156.2785 86.2727 -85.0497 -159.1766 29.5009 52.6648 172.3834 -67.6693 176.7023 -63.5791 56.3681 -61.3731 58.3455 178.2927 -41.7132 129.4586 144.7421 -44.0862 -168.2338 9.8929 5.7144 -176.1589 -13.8647 166.6709 172.457 -7.0074 153.6555 29.8596 -88.576 -24.6276 -148.4235 93.1409 -178.0388 -0.5402 1.4543 178.953 4.8213 -178.2312 -172.729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1146999999999 AuxInfo=1/0/N:12,14,16,6,13,7,10,9,11,15,8,2,4,5,3,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:30OOOO1O1CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s4s6s8;s1s8;s3s8;s7;s11;s10;s1s5s13;s3;s6;s6;s7;s12;s12;s12;s13;s14;s14;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.379431 0.000000 4.147026 3.590523 0.000000 4.479156 3.147702 3.428675 0.000000 2.271400 7.738368 4.695704 6.249418 0.000000 4.588941 2.417541 3.620617 2.427233 6.344970 0.000000 6.044599 1.426455 4.241905 2.894220 7.711466 1.530218 0.000000 2.406108 4.025482 2.440925 2.342634 4.061325 2.544814 3.820555 0.000000 3.750274 2.938040 2.907758 1.230305 5.531852 1.521126 2.543962 1.471009 0.000000 1.423629 5.213782 3.653963 3.177651 3.569761 3.319698 4.755047 1.345234 2.428691 0.000000 2.765506 4.276796 1.381973 3.283074 3.548224 3.445746 4.504456 1.444958 2.552548 2.401012 0.000000 7.032430 2.377875 5.357167 4.381540 8.647514 2.517534 1.522252 5.004421 3.885185 5.815891 5.626277 0.000000 2.417738 5.566028 2.346004 4.495513 2.350764 4.622305 5.780409 2.426906 3.775231 2.787662 1.337804 6.809918 0.000000 2.421849 5.791586 4.989646 3.528764 4.689731 3.603721 4.996687 2.551732 2.974117 1.499564 3.840105 5.942164 4.277109 0.000000 1.365658 6.574627 3.705655 5.044819 1.226224 5.154919 6.514467 2.835114 4.305642 2.440824 2.439509 7.501550 1.472463 3.718158 0.000000 4.807371 4.092152 1.413441 3.500347 5.272015 4.484715 4.892721 3.169485 3.468871 4.322128 2.299688 6.177089 3.069414 5.593144 4.357443 0.000000 4.654589 3.366068 4.569254 2.937822 6.610041 1.095536 2.168465 3.015655 2.131551 3.368224 4.152430 2.774596 5.199530 3.201756 5.454513 5.432020 0.000000 4.431062 2.673620 3.305532 3.236959 5.921626 1.097335 2.157420 2.594927 2.133322 3.392069 3.146089 2.735289 4.192448 3.940998 4.798421 4.438166 1.776261 0.000000 6.461466 2.044759 4.870162 2.718542 8.273733 2.174502 1.094988 4.242843 2.801972 5.086018 5.088215 2.158886 6.392929 5.120166 7.052786 5.279670 2.527107 3.073044 0.000000 8.029978 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13231 0.85932 0.95186 0.87510 1.07286 1.18021 1.20150 0.22042 0.29576 0.41287 1.13229 0.85953 0.94393 0.89988 1.30923 1.00856 1.14908 0.49319 0.26459 0.35039 1.13221 0.85952 0.93539 0.89533 1.25785 1.10185 1.11684 0.41080 0.25137 0.29865 1.13252 0.85911 0.97921 0.86573 1.32821 0.95309 1.09599 0.40377 0.33167 0.20607 1.13249 0.85918 0.97522 0.84879 1.07053 1.28754 1.03487 0.21396 0.42846 0.35781 1.17424 0.81402 0.73072 0.63842 0.88533 0.92273 0.89554 0.07929 0.25182 0.14625 1.17439 0.81414 0.74478 0.50472 0.88693 0.72390 0.95751 0.05624 0.01085 0.17783 1.17415 0.81374 0.74766 0.41852 0.92168 0.91456 0.85545 -0.02391 -0.06358 0.21241 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-2.8957 6.0842 -17.8166 10.3564 -7.5150 -10.3447 -5.5616 -14.9897 -2.4858 -4033.2062 -1117.3220 -492.4375 97.8233 111.1980 -13.0831 4.7292 -25.2104 -14.7080 -780.4338 -660.5294 -267.3527 -32.0617 -6.2871 -24.0656 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 0 212.1146999999999 AuxInfo=1/0/N:12,14,16,6,13,7,10,9,11,15,8,2,4,5,3,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:30OOOO1O1CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s4s6s8;s1s8;s3s8;s7;s11;s10;s1s5s13;s3;s6;s6;s7;s12;s12;s12;s13;s14;s14;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.785357 0.000000 4.181389 3.862459 0.000000 4.342717 3.576813 4.139163 0.000000 2.329725 8.225802 4.800681 6.444384 0.000000 4.828680 2.489088 3.119820 2.435607 6.391661 0.000000 6.249368 1.485102 4.122694 2.900538 7.878267 1.547548 0.000000 2.422046 4.365271 2.496776 2.420691 4.162596 2.594294 3.917994 0.000000 3.773204 3.236899 3.035749 1.266236 5.639313 1.538196 2.583049 1.500024 0.000000 1.376914 5.651541 3.733919 2.972627 3.603318 3.720839 5.044603 1.401989 2.504545 0.000000 2.786052 4.597958 1.398352 3.689141 3.662075 3.163039 4.476675 1.459123 2.605157 2.440370 0.000000 7.352251 2.485890 5.206899 4.244000 8.871149 2.566487 1.536421 5.152177 3.900748 6.213185 5.619305 0.000000 2.459849 5.948247 2.362459 4.888331 2.439860 4.425333 5.811742 2.490648 3.865230 2.839169 1.386328 6.862117 0.000000 2.376500 6.260031 5.085503 2.943186 4.692820 4.352170 5.464353 2.605338 3.060281 1.502341 3.883556 6.583047 4.329866 0.000000 1.506694 7.007993 3.713565 5.256503 1.239922 5.200617 6.666505 2.934020 4.417039 2.539157 2.476280 7.711644 1.439400 3.823785 0.000000 5.006193 3.261182 1.493327 3.954341 5.882742 3.427775 3.950777 3.069070 3.180165 4.338153 2.463511 5.222807 3.530298 5.483731 4.770447 0.000000 4.863651 3.423367 3.897571 2.869431 6.452691 1.111448 2.178323 2.994135 2.112592 3.817277 3.690467 2.653438 4.773195 4.269012 5.337069 4.444524 0.000000 4.855897 2.661967 2.386823 3.318210 6.049004 1.104587 2.204315 2.712819 2.197083 3.973288 2.729372 2.988081 3.911176 4.910449 4.897526 2.976968 1.774410 0.000000 6.376667 2.043911 4.771968 2.428828 8.230814 2.168406 1.102625 4.113588 2.629706 5.065553 4.943295 2.185783 6.295543 5.206181 7.007694 4.426905 2.662154 3.074510 0.000000 8.321778 2.686840 5.996862 4.885636 9.880574 3.518768 2.178785 6.052635 4.724399 7.134748 6.520352 1.103854 7.806319 7.436762 8.700558 5.796583 3.712898 3.938113 2.537231 0.000000 7.346899 3.446060 5.799037 4.338657 8.959174 2.861157 2.190684 5.339576 4.094556 6.209454 5.981271 1.105145 7.159189 6.396422 7.838380 5.969084 2.517520 3.455753 2.531679 1.788524 0.000000 7.481800 2.826053 5.004260 4.918313 8.747587 2.812116 2.198172 5.347349 4.314656 6.477450 5.551994 1.108311 6.696067 7.044697 7.638535 5.204309 2.873175 2.823196 3.113201 1.794286 1.786651 0.000000 3.458664 6.393198 2.563332 5.817786 2.762000 5.117854 6.427515 3.476554 4.746329 3.929013 2.149791 7.407365 1.091858 5.418563 2.173665 3.744889 5.522305 4.419909 7.018736 8.322128 7.795397 7.109552 0.000000 3.293859 5.738021 5.261269 2.331497 5.599130 3.852030 4.788917 2.806075 2.693065 2.168563 4.231904 5.822814 4.932400 1.099698 4.644062 5.563578 3.672618 4.608838 4.414987 6.629928 5.547869 6.394049 6.015817 0.000000 2.454102 7.225845 5.844061 3.969657 4.564116 5.146615 6.336183 3.421344 4.004139 2.139636 4.547998 7.327781 4.732008 1.101908 3.930919 6.410354 4.881924 5.650174 6.118357 8.228950 7.027793 7.738127 5.798015 1.816211 0.000000 2.879469 6.597616 5.503318 3.174231 5.112439 5.006606 5.962702 3.144778 3.558485 2.144112 4.363230 7.205693 4.803631 1.106012 4.295811 5.661542 5.093127 5.587657 5.577402 7.969128 7.096450 7.742889 5.855911 1.765380 1.787130 0.000000 7.131331 0.992398 3.788950 4.375215 8.344307 2.813617 2.028301 4.759083 3.812564 6.109957 4.727415 2.560586 5.996007 6.872638 7.166265 3.348989 3.680113 2.623290 2.863145 2.772448 3.620662 2.499988 6.297314 6.409852 7.788985 7.290190 0.000000 5.956742 3.539316 2.062318 4.964835 6.560730 4.167092 4.492761 4.109304 4.184180 5.385621 3.307292 5.596980 4.187321 6.573367 5.531933 1.100675 5.188085 3.552253 5.081580 6.065410 6.461089 5.434024 4.134604 6.646249 7.480723 6.755164 3.375233 0.000000 5.315422 2.262361 2.161400 3.259542 6.534670 2.784829 3.002180 3.069961 2.649928 4.392025 2.942212 4.353583 4.218190 5.320576 5.347797 1.104576 3.880649 2.603970 3.396304 4.850746 5.123057 4.497426 4.608742 5.188968 6.316265 5.507860 2.568131 1.801011 0.000000 4.761522 4.080577 2.137609 4.069276 5.641046 4.146491 4.719939 3.148790 3.497375 4.187090 2.639069 6.104823 3.509110 5.280576 4.582435 1.104313 5.124913 3.855367 5.000480 6.662909 6.788478 6.193645 3.766563 5.508426 6.216689 5.264494 4.322741 1.805321 1.823758 0.000000 0.9059960 0.3153796 0.2651737 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= 183 183 183 183 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7081 LenP2D= 23466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.71D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -802.233304035374 -802.303524040561 -0.070220005187 -802.348091008683 -0.044566968122 -801.943444833175 0.404646175508 -802.615375973940 -0.671931140764 -802.623803438425 -0.008427464485 -802.632776317448 -0.008972879023 -802.633885173857 -0.001108856409 -802.633919486766 -0.000034312910 -802.633938608153 -0.000019121387 -802.633938065145 0.000000543008 -802.633936078558 0.000001986587 -802.633938536843 -0.000002458285 -802.633938530541 0.000000006302 -802.633938567040 -0.000000036499 -802.633938569866 -0.000000002826 -802.633938570046 -0.000000000180 -802.633938570052 -0.000000000007 -802.633938570056 -0.000000000004 -802.633938570 19 8.001163899092e+02 -4.168065417278e+03 1.420140753675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44297127e+00 6.69943059e-01 3.88731562e-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 8 8 8 8 8 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 0.022937629 0.041963845 -0.016436775 0.004251046 -0.023602563 -0.024151544 0.017167380 0.007104904 0.027718271 0.015501345 -0.003009240 -0.037932250 -0.040950343 0.010696148 0.007358536 -0.001476868 -0.003936133 -0.004746830 0.004429783 0.014041102 0.010655968 -0.005226014 -0.010835782 0.007794102 0.010240627 0.000318231 0.021430751 -0.022337515 0.023194192 0.002862850 0.017210389 0.004178242 -0.003408574 0.006388260 0.008902664 0.000717210 -0.028659144 0.011464223 0.005817088 -0.004361079 -0.003083135 0.000059492 0.014091166 -0.056381998 0.011714401 0.008288916 -0.026653402 -0.028257633 -0.000985113 0.008756049 0.002408440 -0.002552358 0.001000875 0.007411522 -0.000335600 -0.002598225 -0.006110798 0.004631093 -0.001418771 -0.002633491 0.002131269 0.007861718 0.003034920 -0.004608915 -0.001129083 0.006674313 -0.003299240 -0.003060088 0.001991492 0.005183550 -0.003233127 -0.001739972 -0.002992207 0.004889265 0.004630011 -0.004719729 0.003220342 -0.003273569 -0.006634064 -0.009698280 0.012928773 0.004036330 -0.002816679 0.001949253 0.001005234 0.005319687 -0.006152329 -0.008355827 -0.001454978 -0.002313628 0.056381998 0.014183182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.667054154941 -802.667068769491 -0.000014614550 -802.667067989955 0.000000779536 -802.667068836500 -0.000000846546 -802.667068864146 -0.000000027645 -802.667068864626 -0.000000000480 -802.667068865171 -0.000000000545 -802.667068865194 -0.000000000023 -802.667068865185 0.000000000009 -802.667068865 9 7.989769664877e+02 -4.131468967621e+03 1.402744299934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.835205 -18.813071 -18.773059 -18.773056 -18.767163 -10.038698 -10.018508 -10.013297 -10.010034 -9.966218 -9.957907 -9.947601 -9.931469 -9.921862 -9.913915 -9.904969 -1.023112 -0.988779 -0.969433 -0.960642 -0.938800 -0.777241 -0.743382 -0.728715 -0.683528 -0.662540 -0.655611 -0.600221 -0.570776 -0.568892 -0.531785 -0.505394 -0.471710 -0.455921 -0.445752 -0.437257 -0.426141 -0.420799 -0.414366 -0.413759 -0.400065 -0.392638 -0.388235 -0.382457 -0.378657 -0.370659 -0.364307 -0.347056 -0.340359 -0.335513 -0.323655 -0.320194 -0.317361 -0.289925 -0.285300 -0.255847 -0.242348 -0.233160 -0.223468 -0.219168 -0.103278 -0.100583 -0.035583 0.017103 0.025756 0.045327 0.054557 0.075468 0.090081 0.092483 0.100605 0.107540 0.112057 0.119571 0.124098 0.136865 0.142521 0.147226 0.152017 0.157800 0.160871 0.164178 0.173084 0.175019 0.187461 0.189541 0.205310 0.213819 0.217471 0.233195 0.237522 0.252163 0.254369 0.259262 0.259913 0.275668 0.281329 0.285677 0.294250 0.303353 0.306364 0.313481 0.324171 0.330829 0.341089 0.357553 0.368790 0.372534 0.377675 0.386687 0.403780 0.421402 0.440420 0.448044 0.452649 0.460949 0.470949 0.478492 0.486285 0.504811 0.523522 0.531610 0.537524 0.567507 0.580926 0.622243 0.644946 0.687213 0.712123 0.723440 0.729825 0.762709 0.781027 0.799609 0.805235 0.809980 0.821993 0.830675 0.854025 0.866021 0.873568 0.883052 0.897207 0.910781 0.926523 0.935543 0.961675 0.983626 0.990072 1.019749 1.048120 1.069274 1.079823 1.092861 1.098202 1.102402 1.117569 1.122460 1.131474 1.173144 1.200594 1.223911 1.250295 1.277534 1.280298 1.290674 1.382205 1.626568 1.667462 1.696849 1.709913 1.747566 22.277641 22.460234 22.480939 22.516699 22.522786 22.569496 22.608542 22.614242 22.635791 22.666104 22.706881 41.473581 41.484585 41.521630 41.549290 41.552618 29.114854 29.116971 29.116630 29.118709 29.116742 15.957019 15.956509 15.955791 15.956280 15.960951 15.957973 15.951763 15.952459 15.954648 15.954550 15.956259 2.502861 2.524022 2.612391 2.742078 2.526459 1.811096 1.714000 1.570201 1.534077 1.673022 1.479515 1.828337 1.782107 1.596987 1.597440 1.475022 1.669461 1.507637 1.425030 1.311326 1.350063 1.407032 1.659870 1.322031 1.513267 1.337407 1.477883 1.394574 1.362198 1.972182 1.606616 1.336084 1.657380 1.566817 1.725779 1.619432 2.150942 2.028147 1.963009 2.153216 2.433782 2.305237 2.115982 2.048376 1.923746 2.044089 1.974405 2.127388 1.404945 2.705476 2.038512 1.427898 1.789906 1.254130 1.517208 1.484820 1.277239 1.379944 1.552549 1.180680 1.437234 1.450574 1.264309 1.292691 1.210212 1.073269 1.269794 1.399528 1.525304 1.499274 1.643641 2.125639 1.768252 1.554867 1.353988 1.711399 2.034883 1.828649 1.267885 1.469929 1.620114 1.564656 2.067569 1.590316 1.838413 1.800290 1.674762 1.843239 1.774640 1.852434 1.539148 1.733446 1.928397 2.084798 2.116440 2.112952 1.978671 1.955726 2.085130 2.963792 1.996562 2.297610 2.135038 2.447287 2.106548 2.690576 2.682026 2.312999 2.571161 2.342650 2.447976 2.372902 2.285068 2.553815 2.498307 2.502154 2.709528 2.613093 2.736765 2.694826 2.713302 2.794851 2.715293 3.071929 2.622616 2.905947 2.984135 2.837253 2.894264 2.831287 2.788224 2.751549 2.888871 2.629882 2.863381 2.706281 2.700606 2.740126 2.822229 2.905923 2.707116 2.732766 2.752150 2.654183 2.884922 2.811366 3.068338 2.876890 2.663130 2.841360 2.910851 5.137051 4.933513 5.287485 5.169361 5.395444 57.409101 57.404537 57.409615 57.394017 57.407621 57.405967 57.392207 57.387808 57.378062 57.401638 57.388845 105.850088 105.847921 105.842191 105.842599 105.840640 7.989769664877D+02 PT5080.700S 2017-08-31T17:16:42.000+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 O O O O O 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 -0.202210 -0.410664 -0.259795 -0.155355 -0.208840 -0.538355 -0.051287 0.029320 0.076384 0.243163 0.326432 -0.715475 -0.467562 -0.760572 0.128555 -0.548647 0.241208 0.245710 0.255867 0.254707 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13245 0.85919 0.95908 0.89878 1.07855 1.17663 1.15020 0.22566 0.36940 0.38816 1.13238 0.85947 0.94751 0.91362 1.34502 0.96372 1.12136 0.54834 0.23448 0.37680 1.13232 0.85941 0.94068 0.91568 1.20433 1.12163 1.10190 0.35868 0.31542 0.34673 1.13254 0.85912 0.97517 0.88201 1.30951 0.98611 1.06884 0.41503 0.31443 0.26911 1.13255 0.85911 0.98111 0.85378 1.05444 1.24096 1.07550 0.21758 0.41080 0.36410 1.17426 0.81409 0.72572 0.66188 0.87347 0.92963 0.88288 0.06810 0.24474 0.15196 1.17448 0.81413 0.74494 0.53397 0.87447 0.73201 0.92450 0.03402 0.06093 0.16142 1.17421 0.81388 0.73750 0.47154 0.89779 0.88134 0.87353 -0.03840 -0.04307 0.21270 1.17463 0.81371 0.78409 0.42715 0.91166 0.71561 0.82441 0.06705 0.15891 0.04597 1.17459 0.81376 0.78116 0.39072 0.77341 0.93329 0.76252 0.01436 -0.00167 0.11681 1.17452 0.81383 0.77825 0.31060 0.88656 0.82066 0.79985 -0.06489 0.00915 0.14680 1.17424 0.81434 0.72502 0.69551 0.90306 0.92096 0.89232 0.18763 0.24413 0.17362 1.17425 0.81409 0.74320 0.56467 0.88819 0.91709 0.85647 0.03954 0.19034 0.24067 1.17415 0.81429 0.72640 0.71708 0.96548 0.86289 0.92340 0.20795 0.15348 0.20253 1.17465 0.81390 0.80209 0.25157 0.87993 0.79782 0.76358 0.05867 0.16470 0.15176 1.17438 0.81427 0.74786 0.72068 0.93212 0.93660 0.75674 0.17082 0.19242 0.10268 0.50314 0.26086 0.50762 0.21730 0.51354 0.22137 0.50813 0.24427 0.50805 0.26694 0.50956 0.28153 0.50364 0.21895 0.50333 0.23150 0.50491 0.24554 0.50127 0.23464 0.48971 0.17586 0.51262 0.24665 0.50501 0.19919 0.51183 0.25939 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 O O O O O 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 -0.238090 -0.442700 -0.296773 -0.211869 -0.189921 -0.526739 -0.054881 0.018996 0.076801 0.241058 0.324671 -0.730815 -0.428518 -0.747652 0.141338 -0.548573 0.236006 0.275082 0.265099 0.247594 0.225018 0.208911 0.277411 0.265179 0.249554 0.264087 0.334432 0.240721 0.295801 0.228774 0.00000 1.77615270e+00 -3.71450800e-01 4.08112054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5145 -0.9441 1.0373 4.7274 -116.0832 -84.9956 -97.2881 1.6239 16.7710 0.9492 -16.6275 14.4600 2.1675 1.6239 16.7710 0.9492 134.3972 -35.7201 -14.4304 -1.4437 -27.0662 -2.7204 -6.7779 -12.2561 -9.2107 3.5089 -4258.2634 -1071.6087 -497.6207 254.6001 265.5851 96.5668 89.3613 49.8503 91.2511 -785.4120 -736.7027 -272.5699 -19.0761 37.6076 42.5653 0 -802.6670689 7.057E-9 2.225E-5 -12.362157,10.7506597,1.6114974,1.2073639,12.468825,0.7056762 C01 [X(C11H14O5)] 1.7761527 -0.3714508 0.4081121 @ -0.000028741 -0.000007143 0.000060256 -0.000011316 -0.000026477 -0.000015824 0.000010970 -0.000028427 0.000044666 -0.000015021 0.000009284 0.000007765 -0.000000802 -0.000001640 0.000002868 0.000054454 -0.000012835 0.000026999 -0.000032056 0.000031997 0.000027161 0.000008345 -0.000032309 0.000035729 -0.000032107 0.000016008 -0.000036754 0.000043039 -0.000011416 -0.000028421 -0.000032410 0.000057062 -0.000013201 0.000028705 -0.000002028 -0.000010071 0.000025361 -0.000011725 -0.000007604 0.000009714 0.000016611 0.000012079 0.000005068 0.000032388 -0.000035980 0.000034702 0.000031967 -0.000071843 -0.000007151 -0.000003653 -0.000007820 0.000004031 -0.000001571 -0.000020901 0.000004075 -0.000005479 -0.000013545 -0.000006127 -0.000005770 -0.000003184 -0.000009685 -0.000002607 -0.000007960 -0.000002264 0.000000442 0.000000080 -0.000001924 0.000004343 0.000000844 -0.000005712 0.000001650 0.000003613 -0.000006431 -0.000008881 -0.000005710 0.000003738 -0.000003488 -0.000004037 0.000002376 0.000001864 0.000012965 0.000004135 -0.000005249 -0.000003712 -0.000024770 -0.000013015 0.000033468 -0.000022196 -0.000019903 0.000018072 212.1146999999999 AuxInfo=1/0/N:12,14,16,6,13,7,10,9,11,15,8,2,4,5,3,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:30OOOO1O1CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s4s6s8;s1s8;s3s8;s7;s11;s10;s1s5s13;s3;s6;s6;s7;s12;s12;s12;s13;s14;s14;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000155735 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:12,14,16,6,13,7,10,9,11,15,8,2,4,5,3,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:30OOOO1O1CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s4s6s8;s1s8;s3s8;s7;s11;s10;s1s5s13;s3;s6;s6;s7;s12;s12;s12;s13;s14;s14;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31826.inp" -scrdir="/scratch/" chk=000155735-Freq.chk nprocshared=12 mem=21GB #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 000155735 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000118 0.000041 0.083793 0.025951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.0806863370 188 440 188 60 60 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 30 30 30 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 0 212.1146999999999 AuxInfo=1/0/N:12,14,16,6,13,7,10,9,11,15,8,2,4,5,3,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:30OOOO1O1CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s4s6s8;s1s8;s3s8;s7;s11;s10;s1s5s13;s3;s6;s6;s7;s12;s12;s12;s13;s14;s14;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.785357 0.000000 4.181389 3.862459 0.000000 4.342717 3.576813 4.139163 0.000000 2.329724 8.225802 4.800681 6.444384 0.000000 4.828680 2.489088 3.119820 2.435606 6.391660 0.000000 6.249369 1.485102 4.122694 2.900539 7.878267 1.547549 0.000000 2.422047 4.365270 2.496776 2.420691 4.162596 2.594293 3.917994 0.000000 3.773204 3.236899 3.035750 1.266235 5.639313 1.538195 2.583049 1.500024 0.000000 1.376914 5.651541 3.733919 2.972627 3.603317 3.720839 5.044604 1.401989 2.504546 0.000000 2.786052 4.597959 1.398352 3.689141 3.662074 3.163039 4.476675 1.459123 2.605158 2.440371 0.000000 7.352250 2.485890 5.206898 4.244000 8.871148 2.566487 1.536420 5.152176 3.900747 6.213185 5.619305 0.000000 2.459848 5.948247 2.362460 4.888331 2.439859 4.425333 5.811742 2.490648 3.865231 2.839169 1.386327 6.862117 0.000000 2.376500 6.260031 5.085503 2.943187 4.692819 4.352170 5.464354 2.605338 3.060281 1.502341 3.883556 6.583047 4.329865 0.000000 1.506694 7.007993 3.713565 5.256502 1.239921 5.200617 6.666506 2.934020 4.417040 2.539157 2.476280 7.711644 1.439400 3.823784 0.000000 5.006193 3.261182 1.493326 3.954340 5.882742 3.427774 3.950777 3.069070 3.180165 4.338154 2.463511 5.222807 3.530298 5.483731 4.770447 0.000000 4.863650 3.423367 3.897571 2.869431 6.452690 1.111448 2.178323 2.994135 2.112591 3.817276 3.690467 2.653438 4.773195 4.269011 5.337068 4.444524 0.000000 4.855897 2.661967 2.386823 3.318209 6.049004 1.104586 2.204315 2.712818 2.197083 3.973288 2.729372 2.988080 3.911177 4.910449 4.897526 2.976968 1.774409 0.000000 6.376667 2.043911 4.771968 2.428828 8.230814 2.168406 1.102626 4.113588 2.629705 5.065554 4.943296 2.185782 6.295543 5.206181 7.007693 4.426904 2.662154 3.074510 0.000000 8.321777 2.686840 5.996862 4.885636 9.880573 3.518768 2.178784 6.052634 4.724398 7.134748 6.520352 1.103854 7.806319 7.436762 8.700558 5.796582 3.712898 3.938112 2.537231 0.000000 7.346898 3.446059 5.799036 4.338656 8.959173 2.861157 2.190683 5.339575 4.094555 6.209454 5.981271 1.105144 7.159189 6.396422 7.838379 5.969083 2.517521 3.455752 2.531679 1.788523 0.000000 7.481800 2.826053 5.004260 4.918313 8.747587 2.812116 2.198171 5.347349 4.314656 6.477450 5.551995 1.108311 6.696068 7.044697 7.638535 5.204309 2.873176 2.823195 3.113201 1.794285 1.786651 0.000000 3.458664 6.393199 2.563332 5.817786 2.762000 5.117854 6.427515 3.476555 4.746330 3.929013 2.149791 7.407365 1.091858 5.418562 2.173665 3.744889 5.522305 4.419910 7.018737 8.322128 7.795397 7.109553 0.000000 3.293860 5.738020 5.261269 2.331497 5.599130 3.852029 4.788918 2.806075 2.693065 2.168563 4.231904 5.822813 4.932400 1.099699 4.644062 5.563578 3.672617 4.608837 4.414986 6.629927 5.547868 6.394048 6.015817 0.000000 2.454102 7.225844 5.844061 3.969657 4.564115 5.146614 6.336183 3.421344 4.004138 2.139636 4.547998 7.327780 4.732007 1.101907 3.930919 6.410354 4.881923 5.650174 6.118357 8.228949 7.027792 7.738126 5.798014 1.816211 0.000000 2.879470 6.597616 5.503319 3.174231 5.112439 5.006606 5.962702 3.144779 3.558485 2.144113 4.363230 7.205692 4.803632 1.106013 4.295812 5.661542 5.093127 5.587657 5.577402 7.969127 7.096449 7.742889 5.855911 1.765380 1.787130 0.000000 7.131331 0.992398 3.788950 4.375215 8.344306 2.813617 2.028300 4.759083 3.812564 6.109958 4.727416 2.560586 5.996008 6.872638 7.166265 3.348989 3.680113 2.623289 2.863145 2.772447 3.620661 2.499988 6.297315 6.409852 7.788984 7.290190 0.000000 5.956742 3.539316 2.062318 4.964836 6.560729 4.167092 4.492761 4.109304 4.184181 5.385621 3.307292 5.596979 4.187321 6.573367 5.531933 1.100675 5.188084 3.552253 5.081580 6.065410 6.461088 5.434024 4.134604 6.646249 7.480723 6.755165 3.375234 0.000000 5.315422 2.262362 2.161400 3.259542 6.534669 2.784829 3.002180 3.069961 2.649929 4.392025 2.942212 4.353583 4.218189 5.320577 5.347797 1.104576 3.880649 2.603970 3.396304 4.850747 5.123057 4.497426 4.608742 5.188968 6.316265 5.507861 2.568131 1.801011 0.000000 4.761522 4.080577 2.137608 4.069276 5.641046 4.146490 4.719938 3.148790 3.497375 4.187091 2.639069 6.104823 3.509110 5.280576 4.582435 1.104313 5.124913 3.855366 5.000480 6.662909 6.788477 6.193645 3.766563 5.508426 6.216689 5.264494 4.322740 1.805321 1.823758 0.000000 C11H14O5 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 0 212.1146999999999 AuxInfo=1/0/N:12,14,16,6,13,7,10,9,11,15,8,2,4,5,3,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:30OOOO1O1CCC3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s4s6s8;s1s8;s3s8;s7;s11;s10;s1s5s13;s3;s6;s6;s7;s12;s12;s12;s13;s14;s14;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9059961 0.3153796 0.2651737 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= 7750 NPrTT= 39718 LenC2= 7081 LenP2D= 23466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.71D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -802.283815008645 -802.248187154530 0.035627854115 -802.133895963826 0.114291190704 -802.010003365475 0.123892598351 -802.655266361149 -0.645262995674 -802.634043767496 0.021222593653 -802.659344905062 -0.025301137567 -802.666878487850 -0.007533582788 -802.666992672324 -0.000114184474 -802.667013935564 -0.000021263239 -802.667019539664 -0.000005604100 -802.667003750560 0.000015789104 -802.667000248495 0.000003502065 -802.667004273330 -0.000004024835 -802.667004307129 -0.000000033799 -802.667004354197 -0.000000047068 -802.667004364963 -0.000000010766 -802.667004365196 -0.000000000233 -802.667004365232 -0.000000000037 -802.667004365210 0.000000000023 -802.667004365 20 7.989772332728e+02 -4.131469594128e+03 1.402744670153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161328139. IVT= 128338 IEndB= 128338 NGot= 2818572288 MDV= 2660619690 LenX= 2660619690 LenY= 2660583905 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208720. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 4.91D+02 1.32D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 2.52D+02 2.96D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 1.27D+00 1.63D-01. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 6.18D-04 1.68D-03. 63 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 6.22D-08 1.87D-05. 6 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 5.17D-12 1.74D-07. 1 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 1.16D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.106 2.823 141.459 -12.232 -6.889 95.847 383.486 14.419 267.006 -57.940 -35.414 171.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.900S 2017-08-31T17:19:42.000+02:00 -18.83520 -18.81306 -18.77306 -18.77305 -18.76716 -10.03869 -10.01850 -10.01329 -10.01003 -9.96622 -9.95791 -9.94759 -9.93146 -9.92185 -9.91391 -9.90497 -1.02311 -0.98878 -0.96943 -0.96064 -0.93880 -0.77723 -0.74338 -0.72871 -0.68352 -0.66254 -0.65561 -0.60022 -0.57077 -0.56889 -0.53178 -0.50539 -0.47171 -0.45592 -0.44575 -0.43725 -0.42614 -0.42080 -0.41436 -0.41376 -0.40006 -0.39264 -0.38823 -0.38245 -0.37865 -0.37066 -0.36430 -0.34705 -0.34036 -0.33551 -0.32365 -0.32019 -0.31736 -0.28992 -0.28530 -0.25584 -0.24234 -0.23316 -0.22346 -0.21916 -0.10327 -0.10058 -0.03558 0.01712 0.02575 0.04533 0.05456 0.07547 0.09008 0.09249 0.10061 0.10755 0.11206 0.11957 0.12410 0.13687 0.14252 0.14723 0.15202 0.15780 0.16088 0.16419 0.17309 0.17503 0.18746 0.18954 0.20533 0.21383 0.21748 0.23323 0.23751 0.25215 0.25439 0.25926 0.25993 0.27566 0.28133 0.28568 0.29426 0.30336 0.30638 0.31349 0.32421 0.33085 0.34109 0.35762 0.36878 0.37255 0.37772 0.38671 0.40379 0.42140 0.44046 0.44802 0.45266 0.46095 0.47097 0.47848 0.48631 0.50483 0.52356 0.53162 0.53751 0.56752 0.58095 0.62225 0.64496 0.68721 0.71215 0.72345 0.72983 0.76272 0.78103 0.79960 0.80523 0.80999 0.82200 0.83068 0.85402 0.86602 0.87357 0.88305 0.89721 0.91078 0.92652 0.93555 0.96167 0.98363 0.99006 1.01975 1.04814 1.06929 1.07982 1.09288 1.09821 1.10243 1.11758 1.12247 1.13150 1.17317 1.20059 1.22393 1.25030 1.27754 1.28029 1.29071 1.38220 1.62658 1.66746 1.69685 1.70993 1.74758 22.27765 22.46024 22.48094 22.51670 22.52279 22.56951 22.60855 22.61424 22.63580 22.66611 22.70689 41.47358 41.48459 41.52163 41.54930 41.55262 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 O O O O O 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 -0.238061 -0.442716 -0.296839 -0.211943 -0.189928 -0.526830 -0.054834 0.018938 0.077045 0.240944 0.324846 -0.730761 -0.428451 -0.747606 0.141267 -0.548576 0.236003 0.275069 0.265080 0.247576 0.225008 0.208885 0.277356 0.265167 0.249549 0.264082 0.334433 0.240730 0.295788 0.228778 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 O O O O O C C C C C C C C C C C -0.238061 -0.108282 -0.296839 -0.211943 -0.189928 -0.015758 0.210246 0.018938 0.077045 0.240944 0.324846 -0.049291 -0.151095 0.031192 0.141267 0.216720 0.00000 1.80198267e+00 -2.50642139e-01 3.86381605e-01 1.95105760e+02 2.82298996e+00 1.41458655e+02 -1.22320806e+01 -6.88915200e+00 9.58466688e+01 -14.4113 -10.5635 -7.3252 -0.0005 -0.0005 -0.0002 13.0342 42.6460 46.8946 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1067 42.5420 46.8148 65.9628 93.5040 115.3432 133.8011 147.8967 165.4310 176.4545 190.5868 213.0213 242.2284 260.0337 305.3642 319.7161 330.6860 352.7427 362.0182 397.6286 434.7409 456.9542 461.1648 522.8530 535.7702 567.0846 582.6997 626.0130 663.8938 717.0020 729.8936 760.0552 820.6824 856.1488 871.6164 885.6310 910.8204 963.0686 993.3744 1020.9283 1029.1430 1038.7009 1075.0747 1110.9801 1122.6072 1129.8988 1146.2811 1171.5915 1199.8265 1218.3570 1260.5430 1265.9424 1290.0053 1352.2475 1363.9992 1380.1166 1390.1011 1404.5169 1426.7553 1432.9035 1445.4078 1455.6630 1465.2888 1468.5903 1473.1482 1486.3407 1512.4057 1570.6871 1599.9239 1728.3708 2968.2503 2971.6442 2974.2167 3001.3675 3050.4204 3056.5207 3079.3386 3085.2017 3086.0117 3091.7947 3122.7291 3134.3527 3194.8410 3536.4506 2.8329 3.7915 1.7918 4.5117 2.0387 2.3174 3.6401 3.0728 1.9158 4.2713 4.1424 3.4298 1.5741 2.2614 5.5533 4.0704 3.9136 1.0936 2.9790 4.0004 4.1377 7.1570 2.8520 5.8401 3.6080 6.4945 3.3929 5.1482 7.4641 5.8330 4.7938 5.6664 3.5205 1.7380 3.3508 2.4638 2.1060 3.8144 2.4772 2.1177 1.9457 1.5639 2.4244 2.4125 1.2818 2.0495 1.4125 1.4735 1.9700 2.8770 5.4711 1.6176 1.4676 1.6810 2.5113 1.1921 1.2265 1.2044 1.1010 1.1269 1.1488 1.1345 1.0910 1.0500 1.0495 1.0577 4.6069 8.7211 8.6191 11.5876 1.0594 1.0440 1.0315 1.0400 1.0905 1.0941 1.0918 1.1061 1.0922 1.0994 1.1029 1.1013 1.0919 1.0659 0.0002 0.0040 0.0023 0.0116 0.0105 0.0182 0.0384 0.0396 0.0309 0.0784 0.0887 0.0917 0.0544 0.0901 0.3051 0.2451 0.2521 0.0802 0.2300 0.3727 0.4608 0.8805 0.3574 0.9407 0.6102 1.2305 0.6788 1.1887 1.9383 1.7668 1.5047 1.9286 1.3970 0.7506 1.4998 1.1386 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