Gaussian 09 GINC-KIMIK2131 CBGUSER 000023739 EM64L-G09RevD.01 27-Apr-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 164.11649999999997 0 1 AuxInfo=1/0/N:6,13,11,12,8,9,4,5,3,7,10,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.1/rA:27OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s7;s1s2s5;s8;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18990.inp" -scrdir="/scratch/" chk=000023739.chk nprocshared=8 mem=31GB #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 000023739 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 27 10 4 5 6 14 7 15 16 10 17 18 19 20 21 8 9 11 22 12 23 13 24 13 25 26 1.3592 0.9809 1.2231 1.5458 1.5409 1.534 1.0982 1.5098 1.0968 1.0986 1.5142 1.0959 1.0972 1.0952 1.0937 1.0955 1.3859 1.3859 1.3949 1.0862 1.3949 1.086 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 10 10 17 3 3 3 19 19 20 4 4 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 6 14 6 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 9 9 11 22 22 12 23 23 2 5 5 13 24 24 13 25 25 12 26 26 111.8499 110.6265 111.0543 109.3959 109.2394 108.1355 108.3119 113.7402 111.2607 110.0967 107.3079 109.5485 104.4427 113.1722 110.584 109.1299 107.3323 108.4919 107.9781 111.4287 111.3898 110.5848 108.3111 107.8725 107.0796 119.3434 119.349 121.3076 119.3488 121.1973 119.4536 119.3377 121.3071 119.3543 123.0004 111.4309 125.5573 119.9997 120.0069 119.9934 120.0038 120.0013 119.9949 120.0024 120.0034 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 4 4 9 9 4 4 8 8 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 5 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 1 2 1 2 1 2 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 0.4786 179.3119 159.8581 38.5346 -76.7643 -78.664 160.0124 44.7135 40.8379 -80.4856 164.2155 -60.3247 179.2175 60.5816 177.1322 56.6744 -61.9615 59.4555 -61.0023 -179.6382 -56.589 64.4889 -176.561 65.6977 -173.2245 -54.2744 -176.7366 -55.6588 63.2913 -89.9715 90.0048 33.5309 -146.4928 146.3527 -33.671 150.3345 -30.8682 -87.3755 91.4217 29.0677 -152.135 179.9875 0.1531 0.0116 -179.8227 -179.9801 0.3737 -0.0043 -179.6505 -0.0113 -179.9658 179.826 -0.1285 -0.0035 -179.9189 179.6497 -0.2657 0.0037 179.995 179.9582 -0.0505 0.0037 -179.9876 179.9191 -0.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5296 LenP2D= 18137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.93D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00209 0.00299 0.00340 0.00407 0.01615 0.02156 0.02157 0.02158 0.02160 0.02182 0.02203 0.02226 0.02234 0.02259 0.03498 0.03635 0.04125 0.04458 0.04667 0.04811 0.05216 0.05446 0.05489 0.05528 0.08861 0.09650 0.12776 0.13210 0.14964 0.15971 0.15999 0.16000 0.16001 0.16004 0.16020 0.16059 0.16155 0.16347 0.17560 0.21981 0.22000 0.22080 0.22695 0.23399 0.24693 0.25064 0.25210 0.27896 0.28856 0.29324 0.31012 0.31748 0.33861 0.33916 0.33956 0.34091 0.34201 0.34211 0.34320 0.34592 0.35210 0.35266 0.35268 0.35272 0.35403 0.42340 0.42957 0.45838 0.46403 0.47688 0.48950 0.50923 0.51497 0.92630 RFO step: Lambda=-8.34671225D-08. 1 2 0.00115405 0.00000071 0.00000047 0.00000014 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 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 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 2.65388 1.88258 2.36526 2.95022 2.92091 2.91890 2.09332 2.87631 2.09183 2.09460 2.86747 2.09581 2.09186 2.09323 2.08628 2.09017 2.68510 2.67946 2.66807 2.07411 2.67343 2.07386 2.67473 2.07150 2.67089 2.07150 2.07098 1.90386 1.93349 1.94661 1.87545 1.92654 1.87980 1.89968 1.97424 1.89046 1.89561 1.90172 1.92424 1.87473 1.98174 1.92628 1.94698 1.86413 1.89294 1.84492 1.93705 1.93204 1.94315 1.88194 1.88285 1.88453 2.09147 2.12523 2.06644 2.10952 2.07955 2.09406 2.11074 2.08318 2.08926 2.12107 1.93891 2.22303 2.09790 2.09181 2.09346 2.09645 2.09201 2.09472 2.08532 2.09881 2.09905 -0.01229 3.11101 2.91417 0.80420 -1.22677 -1.21561 2.95761 0.92663 0.86504 -1.24493 3.00729 -1.21891 2.97194 0.92640 2.89935 0.80702 -1.23852 0.82755 -1.26478 2.97287 -1.13046 0.95867 3.05507 1.02688 3.11601 -1.07077 3.08652 -1.10753 0.98887 -1.24581 1.88570 0.85776 -2.29392 2.91112 -0.24056 2.93988 -0.22133 -1.21602 1.90595 0.76513 -2.39609 3.12971 -0.02289 -0.00214 3.12845 -3.12942 0.01673 0.00223 -3.13481 -0.00012 3.13599 -3.13061 0.00550 -0.00006 -3.13890 3.13696 -0.00188 0.00232 3.13916 -3.13379 0.00306 -0.00222 -3.13907 3.13661 -0.00024 0.00010 -0.00002 -0.00013 0.00007 0.00007 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00001 -0.00001 0.00016 0.00010 -0.00014 0.00002 -0.00014 -0.00002 -0.00002 -0.00011 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 -0.00023 0.00026 -0.00007 -0.00008 0.00001 0.00011 -0.00001 -0.00026 -0.00005 0.00013 0.00013 0.00006 0.00006 -0.00010 -0.00008 0.00002 0.00008 0.00002 0.00007 0.00007 -0.00015 -0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00010 0.00007 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00008 0.00066 0.00069 0.00078 0.00058 0.00060 0.00070 0.00082 0.00084 0.00094 -0.00035 -0.00035 -0.00026 -0.00046 -0.00046 -0.00037 -0.00056 -0.00055 -0.00047 -0.00010 -0.00002 -0.00003 -0.00027 -0.00019 -0.00020 -0.00023 -0.00016 -0.00016 -0.00086 -0.00102 -0.00110 -0.00127 -0.00088 -0.00104 -0.00154 -0.00143 -0.00162 -0.00151 -0.00155 -0.00143 -0.00019 -0.00020 -0.00003 -0.00005 0.00021 0.00028 0.00005 0.00012 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00006 0.00005 0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 0.00010 -0.00005 -0.00014 0.00014 0.00019 -0.00008 -0.00005 0.00003 0.00001 0.00000 -0.00005 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00009 -0.00004 0.00000 0.00021 -0.00017 0.00014 -0.00006 -0.00012 0.00005 0.00011 -0.00029 0.00000 0.00009 0.00005 0.00006 0.00011 0.00011 -0.00009 -0.00005 -0.00015 0.00000 -0.00005 0.00005 -0.00002 0.00010 -0.00008 -0.00002 0.00008 -0.00006 0.00011 -0.00015 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00007 -0.00002 0.00025 -0.00007 0.00005 0.00023 -0.00009 0.00003 0.00014 -0.00017 -0.00006 -0.00014 -0.00026 -0.00021 -0.00008 -0.00020 -0.00016 -0.00010 -0.00021 -0.00017 -0.00003 -0.00003 -0.00008 -0.00005 -0.00005 -0.00009 0.00004 0.00004 0.00000 -0.00059 -0.00050 -0.00023 -0.00014 -0.00033 -0.00024 0.00070 0.00061 0.00088 0.00078 0.00098 0.00088 0.00001 0.00003 -0.00008 -0.00005 -0.00002 -0.00007 0.00006 0.00001 0.00002 0.00005 -0.00001 0.00003 0.00000 -0.00005 0.00006 0.00001 0.00005 0.00004 0.00002 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 0.00024 -0.00004 -0.00015 0.00029 0.00029 -0.00022 -0.00003 -0.00010 -0.00001 -0.00002 -0.00016 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00004 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00021 0.00020 -0.00009 -0.00008 0.00010 0.00008 -0.00002 -0.00005 -0.00022 0.00027 0.00007 -0.00006 0.00011 0.00001 -0.00037 0.00002 0.00017 0.00008 0.00012 0.00019 -0.00005 -0.00010 -0.00007 -0.00011 0.00000 -0.00003 0.00003 0.00000 0.00011 -0.00011 -0.00003 0.00006 -0.00003 0.00001 -0.00008 0.00007 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00005 0.00006 0.00091 0.00062 0.00083 0.00081 0.00051 0.00073 0.00096 0.00067 0.00088 -0.00049 -0.00060 -0.00047 -0.00055 -0.00066 -0.00053 -0.00066 -0.00077 -0.00064 -0.00013 -0.00006 -0.00010 -0.00032 -0.00024 -0.00029 -0.00019 -0.00012 -0.00016 -0.00145 -0.00152 -0.00133 -0.00141 -0.00121 -0.00128 -0.00084 -0.00083 -0.00074 -0.00073 -0.00057 -0.00055 -0.00018 -0.00017 -0.00011 -0.00010 0.00019 0.00021 0.00012 0.00013 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00004 -0.00004 -0.00005 0.00010 0.00007 0.00006 0.00003 -0.00009 -0.00006 -0.00007 -0.00005 2.65412 1.88254 2.36511 2.95051 2.92121 2.91868 2.09328 2.87621 2.09183 2.09457 2.86731 2.09577 2.09185 2.09321 2.08627 2.09018 2.68505 2.67945 2.66811 2.07409 2.67344 2.07383 2.67471 2.07149 2.67089 2.07149 2.07097 1.90378 1.93328 1.94681 1.87536 1.92646 1.87990 1.89976 1.97422 1.89041 1.89540 1.90199 1.92431 1.87467 1.98185 1.92629 1.94660 1.86415 1.89311 1.84500 1.93717 1.93222 1.94310 1.88184 1.88278 1.88442 2.09147 2.12521 2.06646 2.10952 2.07966 2.09395 2.11071 2.08324 2.08922 2.12108 1.93883 2.22311 2.09788 2.09184 2.09345 2.09646 2.09205 2.09467 2.08533 2.09884 2.09901 -0.01224 3.11107 2.91508 0.80482 -1.22594 -1.21481 2.95812 0.92736 0.86600 -1.24426 3.00817 -1.21941 2.97134 0.92593 2.89880 0.80636 -1.23904 0.82689 -1.26555 2.97223 -1.13060 0.95861 3.05497 1.02657 3.11577 -1.07105 3.08633 -1.10765 0.98871 -1.24725 1.88418 0.85643 -2.29532 2.90991 -0.24184 2.93904 -0.22216 -1.21677 1.90522 0.76456 -2.39664 3.12953 -0.02306 -0.00224 3.12835 -3.12923 0.01693 0.00234 -3.13468 -0.00012 3.13604 -3.13062 0.00553 -0.00009 -3.13894 3.13692 -0.00193 0.00241 3.13924 -3.13374 0.00309 -0.00231 -3.13914 3.13654 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000019 0.004360 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.179436e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 27 10 4 5 6 14 7 15 16 10 17 18 19 20 21 8 9 11 22 12 23 13 24 13 25 26 1.4044 0.9962 1.2516 1.5612 1.5457 1.5446 1.1077 1.5221 1.107 1.1084 1.5174 1.1091 1.107 1.1077 1.104 1.1061 1.4209 1.4179 1.4119 1.0976 1.4147 1.0974 1.4154 1.0962 1.4134 1.0962 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 10 10 17 3 3 3 19 19 20 4 4 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 6 14 6 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 9 9 11 22 22 12 23 23 2 5 5 13 24 24 13 25 25 12 26 26 109.0834 110.7809 111.5324 107.4554 110.3827 107.7048 108.8438 113.1153 108.3152 108.6106 108.9604 110.2511 107.4141 113.5453 110.3676 111.5535 106.8066 108.4574 105.7062 110.9846 110.6977 111.3342 107.8272 107.8793 107.9755 119.8326 121.7669 118.398 120.8665 119.1496 119.9809 120.9364 119.3574 119.7057 121.5284 111.0916 127.3704 120.2009 119.8521 119.9463 120.1178 119.8634 120.0186 119.4801 120.2527 120.2667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 4 4 9 9 4 4 8 8 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 5 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 1 2 1 2 1 2 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 -0.7044 178.2475 166.9695 46.0775 -70.2887 -69.6496 169.4583 53.0922 49.5629 -71.3291 172.3048 -69.8386 170.2797 53.079 166.1205 46.2389 -70.9618 47.415 -72.4666 170.3327 -64.7708 54.9275 175.0426 58.8361 178.5344 -61.3505 176.8446 -63.457 56.658 -71.3796 108.0425 49.1461 -131.4318 166.7946 -13.7833 168.4428 -12.6814 -69.6729 109.2029 43.8385 -137.2857 179.3191 -1.3115 -0.1223 179.2471 -179.3025 0.9584 0.1276 -179.6115 -0.0068 179.6792 -179.371 0.315 -0.0036 -179.8457 179.7345 -0.1075 0.1327 179.8608 -179.553 0.1751 -0.1275 -179.8556 179.7143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,12,8,9,4,5,3,7,10,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.1/rA:27OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s7;s1s2s5;s8;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270249 0.000000 3.683933 2.931886 0.000000 3.999861 3.260895 1.545811 0.000000 2.375732 2.437766 1.540860 2.538096 0.000000 4.846770 4.406306 1.533997 2.538986 2.507016 0.000000 5.343511 4.132537 2.558924 1.509772 3.873312 3.239931 0.000000 5.664883 4.020920 3.370931 2.500176 4.538510 4.319083 1.385907 0.000000 6.496395 5.447714 3.371315 2.500264 4.795890 3.446021 1.385926 2.416135 0.000000 1.359161 1.223078 2.550155 3.037397 1.514213 3.878631 4.264198 4.533054 5.456129 0.000000 7.045238 5.297825 4.599015 3.781968 5.869645 5.323781 2.400274 1.394855 2.789912 5.896602 0.000000 7.729637 6.447921 4.599243 3.782008 6.070814 4.643591 2.400213 2.789721 1.394923 6.632498 2.415991 0.000000 7.966355 6.385144 5.103475 4.281281 6.525376 5.458628 2.771509 2.415895 2.416128 6.818351 1.394785 1.394928 0.000000 4.084882 2.733651 1.098184 2.173258 2.152595 2.148890 2.675595 3.092164 3.583025 2.773700 4.213911 4.586138 4.846866 0.000000 3.400745 2.676159 2.195889 1.096753 2.645771 3.473814 2.113653 2.602547 3.315444 2.572480 3.966861 4.467073 4.725078 2.663740 0.000000 4.306422 4.091711 2.182520 1.098568 2.923066 2.671560 2.143876 3.339049 2.643083 3.612596 4.497515 4.008069 4.762899 3.070667 1.735145 0.000000 2.834955 2.940848 2.182362 3.495468 1.095925 2.725875 4.703441 5.324796 5.540091 2.117226 6.591568 6.766628 7.222535 2.499484 3.696914 3.888471 0.000000 2.438468 3.244392 2.164755 2.769876 1.097197 2.747561 4.243305 5.100829 5.018185 2.133206 6.442941 6.377717 6.988524 3.058599 2.876996 2.730046 1.774027 0.000000 4.961114 4.957630 2.186360 2.774562 2.810281 1.095194 3.644263 4.888186 3.685255 4.231512 5.915929 4.968416 5.949243 3.072978 3.677895 2.454247 3.138563 2.601625 0.000000 5.782044 5.043093 2.184762 2.836204 3.471693 1.093725 2.998775 4.070999 2.855911 4.712711 4.836860 3.870145 4.753688 2.472879 3.887605 3.015189 3.712153 3.778272 1.774359 0.000000 5.048443 4.686110 2.175961 3.494194 2.704743 1.095452 4.214364 5.157677 4.450245 4.122578 6.138063 5.556827 6.309818 2.510794 4.317556 3.694420 2.462372 3.039911 1.770836 1.760689 0.000000 5.061901 3.244595 3.437480 2.716106 4.307505 4.668742 2.158733 1.086209 3.404100 3.962143 2.148367 3.875892 3.396516 3.055985 2.429579 3.676391 5.084692 4.961750 5.280322 4.631770 5.405089 0.000000 6.609241 5.886464 3.443466 2.718100 4.783318 3.123250 2.159754 3.404663 1.086045 5.672234 3.875895 2.147228 3.395897 3.902247 3.664381 2.468432 5.485022 4.812511 3.086848 2.547505 4.142438 4.308601 0.000000 7.532584 5.625808 5.400822 4.652763 6.566587 6.241873 3.386209 2.154175 3.876003 6.397391 1.086092 3.400177 2.153968 4.886688 4.668406 5.440003 7.254139 7.216533 6.895232 5.790923 6.988518 2.472130 4.961982 0.000000 8.644366 7.461865 5.401674 4.652797 6.884590 5.187568 3.386097 3.875762 2.154136 7.571544 3.400117 1.086042 2.154071 5.451026 5.412464 4.710300 7.535980 7.112933 5.404375 4.309633 6.063133 4.961930 2.470365 4.296979 0.000000 9.018541 7.365169 6.154407 5.367413 7.588058 6.445947 3.857641 3.400191 3.400340 7.859621 2.154108 2.154140 1.086132 5.838132 5.789214 5.827835 8.254050 8.069270 6.946169 5.667406 7.255814 4.292019 4.291026 2.480843 2.480836 0.000000 0.980918 2.393172 4.440582 4.616074 3.251010 5.712628 5.844040 5.967355 7.081364 1.949848 7.309042 8.243663 8.342394 4.705589 3.849852 4.997288 3.684950 3.398780 5.879180 6.595623 5.933140 5.225758 7.297378 7.675237 9.206600 9.363535 0.000000 1.6062943 0.4088059 0.3490738 -9.89975 -9.89486 -9.89408 -9.89329 -9.89150 -9.88949 -9.88831 -9.88096 -1.03884 -0.95206 -0.78370 -0.74792 -0.69409 -0.67327 -0.65942 -0.61391 -0.57780 -0.54329 -0.52785 -0.50558 -0.46189 -0.45070 -0.43276 -0.41744 -0.41414 -0.39827 -0.39170 -0.37923 -0.37060 -0.35423 -0.34759 -0.34357 -0.33089 -0.32361 -0.30916 -0.29967 -0.29146 -0.28860 -0.28108 -0.27691 -0.23483 -0.22173 -0.21343 -0.04358 -0.02838 -0.02315 0.03869 0.08597 0.09358 0.10336 0.11417 0.12226 0.12748 0.13698 0.13875 0.14715 0.14926 0.15205 0.16028 0.16913 0.18118 0.18875 0.20053 0.20497 0.21607 0.22620 0.24100 0.24500 0.25307 0.25586 0.27268 0.28154 0.29113 0.30918 0.31307 0.31876 0.33097 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81469 -18.76505 -10.03717 -9.91005 -9.90692 -9.89975 -9.89486 -9.89408 -9.89329 -9.89150 -9.88949 -9.88831 -9.88096 -1.03884 -0.95206 -0.78370 -0.74792 -0.69409 -0.67327 -0.65942 -0.61391 -0.57780 -0.54329 -0.52785 -0.50558 -0.46189 -0.45070 -0.43276 -0.41744 -0.41414 -0.39827 -0.39170 -0.37923 -0.37060 -0.35423 -0.34759 -0.34357 -0.33089 -0.32361 -0.30916 -0.29967 -0.29146 -0.28860 -0.28108 -0.27691 -0.23483 -0.22173 -0.21343 -0.04358 -0.02838 -0.02315 0.03869 0.08597 0.09358 0.10336 0.11417 0.12226 0.12748 0.13698 0.13875 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0.08712 0.09308 -0.03355 -0.01439 0.08165 -0.03154 -0.51423 0.09155 0.78118 -0.40817 0.20675 1.25954 -1.03580 0.73491 -0.42197 0.15075 -0.78815 -0.01921 0.29994 0.10054 -0.14912 0.16582 0.13458 -0.21798 -0.08686 -0.04118 0.06068 0.24407 -0.10200 -0.27645 0.01132 -0.42637 0.15478 0.26731 0.36994 -0.11126 -0.29158 -0.32806 0.00008 0.01527 -0.04088 -0.03260 -0.01529 0.04603 0.02907 0.02811 0.00269 -0.00458 0.00199 -0.00590 0.00098 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85942 0.95357 0.86549 1.13493 1.13506 1.20517 0.34481 0.33046 0.43236 1.13248 0.85921 0.97378 0.83932 1.16122 1.16004 1.08009 0.38705 0.27270 0.35835 1.17433 0.81415 0.72751 0.54286 0.83687 0.88197 0.89964 0.02383 0.01960 0.12276 1.17422 0.81408 0.72071 0.70776 0.88147 0.93134 0.88277 0.09731 0.22614 0.15919 1.17423 0.81413 0.72908 0.63754 0.89808 0.85755 0.94391 0.10696 0.12141 0.22318 1.17422 0.81428 0.72513 0.69728 0.93252 0.86988 0.92207 0.24085 0.13797 0.22260 1.17436 0.81391 0.75961 0.34950 0.91225 0.91558 0.78179 -0.15894 -0.19158 0.14409 1.17434 0.81400 0.75243 0.53715 0.93550 0.92086 0.78517 0.14215 0.14572 0.22131 1.17434 0.81401 0.75271 0.52235 0.92608 0.92366 0.79345 0.04839 0.22060 0.24883 1.17462 0.81391 0.81146 0.21677 0.77190 0.93735 0.74406 0.10705 0.13004 0.13981 1.17438 0.81411 0.75645 0.50430 0.92255 0.92539 0.77613 -0.02560 0.14838 0.23503 1.17438 0.81410 0.75564 0.50684 0.93291 0.91646 0.77581 0.08969 0.06647 0.21419 1.17437 0.81415 0.75480 0.51507 0.93806 0.90548 0.78436 0.13566 0.00420 0.22184 0.51796 0.22563 0.51959 0.25282 0.51745 0.27449 0.51145 0.23780 0.51150 0.24870 0.51512 0.27958 0.51545 0.23511 0.51560 0.26894 0.51891 0.21856 0.52179 0.23386 0.52111 0.24966 0.52155 0.25010 0.52082 0.24818 0.47880 0.14413 -1.0242 -1.0548 -0.5959 1.5864 -68.9973 -73.5728 -79.8797 -2.0731 2.6060 -1.7323 5.1526 0.5771 -5.7298 -2.0731 2.6060 -1.7323 -0.3956 18.5757 -0.0463 -0.4279 28.5892 2.8390 -8.2855 2.4919 -7.3488 20.8901 -2780.7972 -798.8184 -231.9087 -173.0104 30.1506 -22.5967 6.7802 -8.3758 -0.4758 -552.8257 -571.9473 -167.0097 -31.9885 30.8323 -7.1602 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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,12,8,9,4,5,3,7,10,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.1/rA:27OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s7;s1s2s5;s8;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318884 0.000000 3.785976 2.936929 0.000000 4.314268 3.302316 1.561190 0.000000 2.410078 2.484883 1.545679 2.557098 0.000000 4.946913 4.416180 1.544614 2.567736 2.537326 0.000000 5.696686 4.258312 2.572896 1.522079 3.913878 3.170854 0.000000 6.072335 4.181146 3.244495 2.547044 4.542817 4.025983 1.420895 0.000000 6.882799 5.636489 3.590251 2.568967 4.955201 3.663086 1.417908 2.438394 0.000000 1.404373 1.251642 2.562319 3.160217 1.517398 3.895794 4.435480 4.727880 5.689185 0.000000 7.469990 5.498863 4.532482 3.851800 5.908183 5.057431 2.463901 1.411882 2.819818 6.117478 0.000000 8.146391 6.677133 4.789057 3.869032 6.234077 4.775328 2.464618 2.821201 1.414717 6.891442 2.443355 0.000000 8.406219 6.624197 5.178243 4.374743 6.641418 5.378865 2.852856 2.450978 2.450653 7.077560 1.415406 1.413376 0.000000 4.053566 2.652018 1.107735 2.168385 2.158150 2.172141 2.713394 2.869042 3.893479 2.693640 4.096354 4.872647 4.959589 0.000000 3.792903 2.660984 2.179170 1.106951 2.669237 3.502571 2.153356 2.761869 3.335717 2.712880 4.120692 4.528704 4.846757 2.556077 0.000000 4.599775 4.092284 2.184120 1.108413 2.869805 2.741285 2.170997 3.452837 2.670934 3.685048 4.627382 4.078936 4.882054 3.077357 1.785586 0.000000 2.714647 3.091891 2.193717 3.518700 1.109057 2.682193 4.751114 5.307282 5.731406 2.122660 6.611336 6.959575 7.344135 2.584544 3.741506 3.808902 0.000000 2.543011 3.245141 2.207180 2.768810 1.106964 2.895783 4.252363 5.125517 5.105755 2.142767 6.489594 6.476709 7.074458 3.091308 2.884835 2.646414 1.766369 0.000000 5.099057 4.986705 2.199602 2.867039 2.786870 1.107688 3.647460 4.747640 3.897747 4.261867 5.785242 5.111923 5.943650 3.101558 3.801011 2.590917 2.961134 2.705727 0.000000 5.891507 5.045249 2.193190 2.782279 3.503446 1.104010 2.815909 3.624604 3.020674 4.731350 4.413710 3.933885 4.548740 2.540475 3.828374 3.010050 3.730024 3.881205 1.787340 0.000000 5.102667 4.699265 2.202798 3.535832 2.811823 1.106070 4.129086 4.775639 4.669422 4.139341 5.756407 5.670523 6.153880 2.507050 4.355812 3.788938 2.503079 3.313948 1.789596 1.787715 0.000000 5.450415 3.353010 3.167639 2.736843 4.228289 4.242967 2.177817 1.097574 3.432455 4.109260 2.178722 3.918731 3.444935 2.556884 2.627023 3.792763 4.963606 4.949149 5.049557 4.073054 4.853128 0.000000 6.961089 6.059359 3.775704 2.777905 4.988150 3.610540 2.177287 3.434251 1.097439 5.895308 3.917240 2.178194 3.442512 4.344686 3.628953 2.428083 5.744058 4.916926 3.525219 3.071670 4.664575 4.340321 0.000000 7.955721 5.820195 5.271755 4.722507 6.571579 5.882131 3.453668 2.176191 3.915983 6.604823 1.096189 3.437896 2.180376 4.656875 4.847866 5.588006 7.224524 7.252635 6.698200 5.273967 6.468683 2.506000 5.013400 0.000000 9.058536 7.705724 5.659024 4.746253 7.085077 5.444118 3.453752 3.917373 2.178863 7.842917 3.438714 1.096190 2.179326 5.835375 5.456259 4.766471 7.782481 7.230277 5.637885 4.546062 6.329684 5.014890 2.504378 4.346611 0.000000 9.469424 7.622075 6.237422 5.470641 7.713673 6.365826 3.948769 3.444695 3.445133 8.130490 2.183438 2.181759 1.095915 5.962594 5.920903 5.958778 8.385805 8.164474 6.937321 5.471166 7.086081 4.350884 4.348737 2.514752 2.514150 0.000000 0.996219 2.387917 4.517738 4.926256 3.276580 5.789671 6.214095 6.419183 7.471104 1.969656 7.783071 8.675270 8.816362 4.624323 4.238190 5.304568 3.592128 3.490915 6.018541 6.678549 5.946334 5.679117 7.637325 8.162715 9.629483 9.852753 0.000000 1.7201742 0.3716528 0.3318171 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5265 LenP2D= 17984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.08D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.953941661394 -576.973476401117 -0.019534739723 -577.165929431858 -0.192453030742 -576.404912029407 0.761017402451 -577.189935573363 -0.785023543956 -577.268701160921 -0.078765587558 -577.269670076583 -0.000968915662 -577.269774843404 -0.000104766820 -577.269783425187 -0.000008581783 -577.269730394453 0.000053030734 -577.269730133492 0.000000260961 -577.269730655440 -0.000000521948 -577.269730680251 -0.000000024811 -577.269730695185 -0.000000014934 -577.269730695936 -0.000000000751 -577.269730695979 -0.000000000043 -577.269730695998 -0.000000000019 -577.269730696 17 5.751334804339e+02 -2.870903620210e+03 9.560748532366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02952115e-01 -4.15000929e-01 -2.34442467e-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 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 -0.021938851 -0.009927469 -0.019004151 0.017973823 0.037993813 0.018741347 -0.004014567 -0.001763605 -0.001142230 0.000271928 0.005087434 -0.004761372 0.004026708 0.002015946 -0.007294781 -0.000218212 0.000502412 0.004545350 -0.032535646 -0.011022767 -0.009206610 0.003599745 0.015919322 0.006765549 0.013716861 -0.010683171 -0.001345235 0.005378320 -0.034124633 0.002162358 0.002451704 0.011470057 0.004772343 0.009653486 -0.009119844 -0.000991507 0.013309755 0.002631551 0.003148894 0.002052842 0.005293513 0.002920582 -0.005754560 0.005681507 0.001808471 -0.001406437 -0.007838874 -0.002409651 -0.003855543 -0.004081548 0.005185623 -0.004545434 -0.003482069 -0.003101742 -0.001259654 -0.003737417 -0.006289309 0.006758279 -0.000383449 0.000575542 -0.003930550 -0.003543484 0.005293436 -0.006730912 0.002718503 -0.000134062 -0.003521305 -0.005229805 -0.003115631 0.001909298 0.006306712 0.002185980 0.005408831 -0.004522270 -0.000765791 0.006536563 0.001582565 0.001406452 -0.003336472 0.012257067 0.000050144 0.037993813 0.009736867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.280513073018 -577.280588689443 -0.000075616425 -577.280588406703 0.000000282740 -577.280588936173 -0.000000529470 -577.280589234691 -0.000000298518 -577.280589292050 -0.000000057360 -577.280589292519 -0.000000000468 -577.280589292553 -0.000000000035 -577.280589292560 -0.000000000007 -577.280589292557 0.000000000003 -577.280589293 10 5.743341237131e+02 -2.844729825533e+03 9.434725544565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814529 -18.772694 -10.043082 -9.919562 -9.911423 -9.908842 -9.901466 -9.900625 -9.900087 -9.899054 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0.772359 0.825529 0.832168 0.870437 0.871888 0.915614 0.920157 0.946161 0.963276 0.986135 1.013821 1.041987 1.046221 1.073074 1.080309 1.102999 1.134702 1.149055 1.167704 1.183108 1.215537 1.244194 1.282134 1.338660 1.376146 1.413185 1.497043 1.570951 1.699783 22.322079 22.386672 22.525458 22.557213 22.561722 22.639818 22.645532 22.673861 22.682335 22.701249 22.783890 41.449620 41.529352 29.116081 29.117134 15.957950 15.955460 15.959371 15.955723 15.956003 15.955841 15.956375 15.955069 15.954733 15.956342 15.956769 2.510075 2.857242 1.457336 1.407989 1.543311 1.602469 1.551933 1.452544 1.745151 1.431906 1.535726 1.356142 1.061254 1.464717 1.218759 2.115295 1.282411 1.312073 1.259068 1.310655 1.201162 1.545845 1.329354 1.640506 1.505926 1.025914 1.324638 1.282888 1.259946 1.447772 1.537491 2.076888 2.415878 1.132020 1.211924 2.255965 1.365342 1.423265 1.562532 1.190136 1.136926 1.465465 1.149402 1.196064 1.173811 1.455749 1.391913 1.243208 1.135052 1.240541 1.469341 1.399839 1.461671 1.313695 1.655608 1.109734 1.278183 1.374532 1.259640 1.103164 1.297880 1.284127 1.295926 1.305175 1.249509 1.354716 1.555287 1.456790 1.618619 1.599879 1.581639 1.586411 1.649125 1.774794 1.618860 1.731744 1.762858 1.945600 1.808355 2.089935 1.991263 2.069021 2.155653 1.750311 1.968954 2.176824 2.425855 2.608162 1.885587 2.130316 1.969770 2.054324 2.285859 2.610841 2.421889 2.887575 1.920949 2.473304 2.035159 2.406002 2.358321 2.653101 2.426179 2.663858 2.778051 2.590248 2.775405 3.077488 2.944057 2.934837 2.904566 2.966857 2.988611 2.896966 2.899918 3.061775 2.865633 2.683162 2.681958 2.642329 2.641514 2.550439 2.672549 2.760848 2.676466 2.708535 2.749358 2.808827 2.835846 2.917005 4.819804 5.199329 57.409034 57.403525 57.413679 57.407057 57.406362 57.394087 57.399254 57.376326 57.394525 57.393119 57.381480 105.854781 105.841950 5.743341237131D+02 PT1306.500S 2017-04-27T19:18:10.000+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 O O 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81453 -18.77269 -10.04308 -9.91956 -9.91142 -9.90884 -9.90147 -9.90063 -9.90009 -9.89905 -9.89628 -9.89576 -9.88443 -1.02079 -0.94049 -0.77348 -0.74522 -0.69111 -0.66738 -0.65624 -0.61182 -0.56707 -0.53996 -0.52471 -0.50080 -0.45782 -0.45037 -0.42830 -0.41933 -0.40657 -0.40026 -0.38983 -0.37895 -0.36645 -0.35608 -0.34498 -0.34002 -0.33201 -0.32156 -0.31083 -0.29841 -0.29202 -0.28582 -0.28520 -0.27830 -0.23870 -0.21998 -0.21159 -0.05649 -0.03321 -0.03034 0.03467 0.07895 0.09395 0.09546 0.10827 0.11788 0.12148 0.13185 0.13609 0.13771 0.14402 0.14872 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-0.71214 0.86806 0.53275 0.90612 -1.12271 -0.49540 -0.36023 0.60668 0.15890 0.23614 -0.20629 0.07747 0.02006 0.18482 -0.19236 0.06040 -0.06594 -0.13812 0.00370 -0.31357 -0.17174 -0.15493 0.28850 -0.25715 0.29217 0.35308 0.01316 0.20449 0.32336 -0.00556 0.01585 -0.04556 0.02342 -0.02045 0.03427 -0.04280 0.02278 -0.00283 0.01137 0.00005 -0.00627 0.00131 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85935 0.95533 0.89006 1.07495 1.13316 1.23310 0.30726 0.34660 0.48094 1.13254 0.85916 0.97678 0.85450 1.20940 1.11816 1.04735 0.40965 0.25394 0.37769 1.17435 0.81415 0.72546 0.55688 0.83090 0.89160 0.88270 0.01367 0.04540 0.09777 1.17426 0.81411 0.72009 0.71010 0.86983 0.92880 0.87689 0.09553 0.24349 0.15115 1.17425 0.81414 0.72684 0.65512 0.89719 0.85542 0.93459 0.10493 0.12711 0.22290 1.17425 0.81431 0.72307 0.70944 0.92796 0.86884 0.90999 0.23932 0.14679 0.21165 1.17443 0.81397 0.75731 0.39601 0.90296 0.87270 0.79631 -0.15604 -0.12509 0.07440 1.17439 0.81404 0.75128 0.55837 0.92840 0.88216 0.80202 0.12633 0.15494 0.20283 1.17440 0.81405 0.75194 0.55242 0.91383 0.88470 0.81108 0.06192 0.22138 0.24980 1.17473 0.81393 0.81244 0.24561 0.77455 0.92286 0.70994 0.08606 0.11664 0.17044 1.17442 0.81414 0.75527 0.52400 0.91297 0.88788 0.80181 -0.02410 0.16243 0.22332 1.17442 0.81415 0.75549 0.51853 0.92339 0.87992 0.79880 0.08575 0.09862 0.17916 1.17442 0.81418 0.75452 0.53292 0.93107 0.87071 0.80129 0.12798 0.05286 0.18425 0.51472 0.23829 0.51202 0.25463 0.51357 0.28671 0.50483 0.23785 0.50614 0.24302 0.51017 0.28967 0.50983 0.24484 0.51119 0.27595 0.51445 0.23443 0.51666 0.25325 0.51633 0.26023 0.51642 0.26114 0.51614 0.25753 0.47308 0.15037 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 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 -0.413138 -0.239166 -0.032880 -0.584244 -0.512493 -0.725619 0.493046 -0.394761 -0.435532 0.172800 -0.232142 -0.228226 -0.244204 0.246994 0.233355 0.199722 0.257319 0.250844 0.200155 0.245332 0.212863 0.251124 0.230083 0.223445 0.222440 0.226329 0.376557 0.00000 -3.89026105e-01 -4.82878836e-01 -6.61261884e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9888 -1.2274 -0.1681 1.5851 -68.9326 -76.3097 -78.4292 -1.8431 1.6469 1.2707 5.6246 -1.7525 -3.8720 -1.8431 1.6469 1.2707 3.3802 15.9217 7.2794 0.0593 32.4525 4.2636 -6.9954 5.1616 -1.9643 20.5438 -2994.6992 -722.7201 -282.5606 -191.3082 11.1940 13.1982 11.8245 -25.8873 -2.8229 -598.4584 -613.2067 -152.2009 -14.3807 15.5124 -0.0717 0 -577.2805893 1.573E-9 4.166E-5 4.1817357,-1.3029684,-2.8787673,-1.3702688,1.2244543,0.9447486 C01 [X(C11H14O2)] -0.3890261 -0.4828788 -0.0661262 @ -0.000099337 0.000001721 -0.000038644 -0.000061500 -0.000111490 -0.000026251 0.000058455 -0.000086577 0.000086706 0.000061956 0.000058393 -0.000048151 -0.000126436 0.000041143 -0.000014887 -0.000030025 0.000072319 -0.000041883 0.000014448 -0.000001275 0.000019725 -0.000044483 -0.000025954 -0.000024886 -0.000041608 -0.000012388 -0.000014271 0.000166446 0.000108818 0.000093737 0.000014172 0.000012443 0.000004356 0.000012073 -0.000003168 -0.000002965 -0.000000296 0.000002000 0.000001131 0.000005227 -0.000005910 -0.000011704 -0.000011377 -0.000009735 -0.000008028 -0.000013091 0.000004187 0.000006038 0.000007728 0.000007807 -0.000007461 0.000030866 -0.000009632 0.000000826 0.000006524 -0.000005524 0.000010578 0.000000124 -0.000018720 0.000005157 0.000004267 -0.000007361 0.000007378 0.000018642 0.000006332 0.000002094 0.000008377 0.000007325 0.000001557 0.000004281 -0.000004951 -0.000001434 0.000002847 0.000003140 -0.000001812 0.000000567 -0.000007228 -0.000003637 0.000011153 -0.000015714 0.000006731 164.11649999999997 AuxInfo=1/0/N:6,13,11,12,8,9,4,5,3,7,10,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.1/rA:27OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s7;s1s2s5;s8;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000023739 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:6,13,11,12,8,9,4,5,3,7,10,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.1/rA:27OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s7;s1s2s5;s8;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20147.inp" -scrdir="/scratch/" chk=000023739-Freq.chk nprocshared=8 mem=31GB #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 000023739 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 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 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 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 (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| 0.000192 0.000053 0.024248 0.010240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.183711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.6425632450 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,12,8,9,4,5,3,7,10,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.1/rA:27OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s7;s1s2s5;s8;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318884 0.000000 3.785976 2.936930 0.000000 4.314268 3.302316 1.561190 0.000000 2.410078 2.484883 1.545680 2.557099 0.000000 4.946912 4.416180 1.544613 2.567736 2.537325 0.000000 5.696686 4.258312 2.572896 1.522079 3.913878 3.170853 0.000000 6.072334 4.181146 3.244495 2.547043 4.542817 4.025983 1.420896 0.000000 6.882799 5.636489 3.590251 2.568967 4.955201 3.663086 1.417908 2.438394 0.000000 1.404373 1.251642 2.562320 3.160217 1.517397 3.895793 4.435481 4.727879 5.689185 0.000000 7.469990 5.498863 4.532482 3.851800 5.908184 5.057431 2.463901 1.411882 2.819817 6.117479 0.000000 8.146391 6.677133 4.789057 3.869032 6.234077 4.775328 2.464618 2.821202 1.414717 6.891442 2.443355 0.000000 8.406219 6.624198 5.178243 4.374743 6.641419 5.378865 2.852857 2.450979 2.450653 7.077560 1.415406 1.413376 0.000000 4.053566 2.652018 1.107736 2.168385 2.158150 2.172141 2.713394 2.869041 3.893479 2.693640 4.096353 4.872647 4.959589 0.000000 3.792903 2.660983 2.179170 1.106951 2.669237 3.502571 2.153356 2.761869 3.335718 2.712880 4.120692 4.528704 4.846757 2.556077 0.000000 4.599774 4.092283 2.184119 1.108413 2.869805 2.741284 2.170997 3.452837 2.670935 3.685047 4.627382 4.078936 4.882054 3.077357 1.785586 0.000000 2.714647 3.091890 2.193717 3.518700 1.109057 2.682192 4.751114 5.307281 5.731406 2.122660 6.611336 6.959575 7.344135 2.584544 3.741505 3.808901 0.000000 2.543011 3.245141 2.207180 2.768811 1.106964 2.895783 4.252363 5.125517 5.105755 2.142767 6.489595 6.476710 7.074458 3.091309 2.884836 2.646414 1.766369 0.000000 5.099057 4.986705 2.199602 2.867040 2.786870 1.107688 3.647459 4.747640 3.897748 4.261866 5.785242 5.111924 5.943650 3.101559 3.801011 2.590917 2.961134 2.705727 0.000000 5.891506 5.045248 2.193190 2.782278 3.503446 1.104011 2.815909 3.624604 3.020674 4.731350 4.413710 3.933886 4.548740 2.540475 3.828373 3.010049 3.730023 3.881205 1.787340 0.000000 5.102667 4.699265 2.202797 3.535832 2.811822 1.106070 4.129085 4.775639 4.669422 4.139340 5.756407 5.670523 6.153880 2.507050 4.355812 3.788937 2.503079 3.313948 1.789596 1.787714 0.000000 5.450415 3.353010 3.167639 2.736842 4.228289 4.242967 2.177817 1.097573 3.432455 4.109260 2.178722 3.918731 3.444935 2.556884 2.627022 3.792763 4.963606 4.949149 5.049557 4.073053 4.853128 0.000000 6.961088 6.059358 3.775703 2.777905 4.988150 3.610540 2.177287 3.434251 1.097439 5.895309 3.917239 2.178194 3.442511 4.344686 3.628952 2.428083 5.744058 4.916927 3.525219 3.071670 4.664575 4.340320 0.000000 7.955720 5.820194 5.271754 4.722507 6.571579 5.882131 3.453668 2.176191 3.915983 6.604823 1.096190 3.437896 2.180376 4.656874 4.847865 5.588006 7.224523 7.252635 6.698200 5.273967 6.468683 2.505999 5.013400 0.000000 9.058536 7.705724 5.659024 4.746252 7.085077 5.444119 3.453752 3.917374 2.178863 7.842917 3.438714 1.096190 2.179326 5.835374 5.456259 4.766471 7.782480 7.230277 5.637886 4.546062 6.329684 5.014890 2.504378 4.346612 0.000000 9.469424 7.622076 6.237422 5.470641 7.713674 6.365826 3.948770 3.444695 3.445133 8.130490 2.183439 2.181759 1.095915 5.962593 5.920903 5.958779 8.385805 8.164475 6.937321 5.471167 7.086081 4.350884 4.348737 2.514753 2.514150 0.000000 0.996220 2.387918 4.517739 4.926256 3.276581 5.789671 6.214095 6.419183 7.471105 1.969657 7.783072 8.675270 8.816362 4.624323 4.238191 5.304568 3.592128 3.490916 6.018541 6.678549 5.946335 5.679118 7.637325 8.162715 9.629484 9.852754 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:6,13,11,12,8,9,4,5,3,7,10,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.1/rA:27OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s7;s1s2s5;s8;s9;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7201745 0.3716528 0.3318171 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= 5671 NPrTT= 28756 LenC2= 5265 LenP2D= 17984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.08D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.979968971927 -576.975356343353 0.004612628573 -577.159777996559 -0.184421653205 -576.522298691451 0.637479305108 -577.223164405860 -0.700865714409 -577.279120496728 -0.055956090868 -577.280410874060 -0.001290377332 -577.280537817965 -0.000126943904 -577.280547046870 -0.000009228905 -577.280585803562 -0.000038756692 -577.280585594466 0.000000209096 -577.280586046546 -0.000000452080 -577.280586084284 -0.000000037738 -577.280586113037 -0.000000028754 -577.280586114662 -0.000000001625 -577.280586114728 -0.000000000065 -577.280586114732 -0.000000000005 -577.280586115 17 5.743341300135e+02 -2.844729871507e+03 9.434725921341e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 4160749568 MDV= 4081757956 LenX= 4081757956 LenY= 4081732551 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.33D+02 8.75D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 7.18D+01 1.67D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.53D-01 6.37D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.06D-04 1.12D-03. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.12D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 9.65D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.23D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.844 2.076 116.681 -7.142 -14.481 82.492 261.439 8.533 225.221 -19.131 -51.745 144.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT815.700S 2017-04-27T19:20:07.000+02:00 -18.81453 -18.77269 -10.04308 -9.91956 -9.91143 -9.90884 -9.90146 -9.90063 -9.90008 -9.89905 -9.89628 -9.89577 -9.88443 -1.02079 -0.94049 -0.77348 -0.74522 -0.69111 -0.66738 -0.65624 -0.61182 -0.56706 -0.53996 -0.52471 -0.50080 -0.45782 -0.45037 -0.42830 -0.41933 -0.40657 -0.40026 -0.38983 -0.37895 -0.36645 -0.35608 -0.34498 -0.34002 -0.33201 -0.32156 -0.31083 -0.29841 -0.29202 -0.28582 -0.28520 -0.27830 -0.23870 -0.21998 -0.21158 -0.05648 -0.03321 -0.03034 0.03468 0.07895 0.09395 0.09546 0.10827 0.11788 0.12148 0.13185 0.13609 0.13771 0.14402 0.14872 0.16000 0.16428 0.17170 0.18354 0.19224 0.19662 0.20559 0.21050 0.22468 0.22867 0.24798 0.24995 0.27223 0.27852 0.28493 0.28893 0.30597 0.31378 0.32313 0.32966 0.33657 0.35091 0.35503 0.35941 0.37589 0.38278 0.38723 0.39285 0.40037 0.41495 0.41995 0.42936 0.44031 0.44718 0.46075 0.46934 0.48053 0.48543 0.50198 0.52210 0.53603 0.57379 0.58347 0.59942 0.61863 0.63204 0.63384 0.64954 0.66707 0.69646 0.72291 0.74998 0.75160 0.77236 0.82553 0.83218 0.87044 0.87189 0.91562 0.92016 0.94616 0.96328 0.98614 1.01382 1.04199 1.04622 1.07308 1.08031 1.10299 1.13470 1.14906 1.16770 1.18311 1.21554 1.24419 1.28213 1.33867 1.37614 1.41318 1.49704 1.57095 1.69978 22.32208 22.38667 22.52546 22.55721 22.56172 22.63982 22.64553 22.67386 22.68233 22.70125 22.78389 41.44962 41.52935 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 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 -0.413149 -0.239173 -0.032875 -0.584297 -0.512497 -0.725597 0.492944 -0.394687 -0.435524 0.172830 -0.232147 -0.228181 -0.244211 0.246993 0.233375 0.199743 0.257318 0.250840 0.200146 0.245332 0.212857 0.251111 0.230091 0.223445 0.222424 0.226334 0.376555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.036594 -0.239173 0.214118 -0.151179 -0.004338 -0.067262 0.492944 -0.143577 -0.205432 0.172830 -0.008702 -0.005758 -0.017876 0.00000 3.77754242e-01 4.93546135e-01 -5.08294330e-02 1.58844423e+02 2.07555711e+00 1.16681299e+02 -7.14166692e+00 -1.44810314e+01 8.24915291e+01 -8.2279 0.0002 0.0005 0.0006 5.5673 8.4538 29.9053 34.0621 49.4536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7077 34.0239 48.8163 90.1159 96.2816 154.4927 224.4436 241.3426 273.1256 327.6513 340.0151 403.7847 406.6522 455.0721 485.8493 513.5647 579.7512 609.4245 618.0260 644.8646 708.4037 747.5024 805.6613 838.3646 853.7254 857.6036 886.5997 903.7216 924.5914 962.4755 978.6798 989.5287 994.5805 1027.1060 1036.7492 1058.7323 1090.6630 1101.9581 1158.1890 1170.8197 1175.9395 1187.7880 1215.1863 1232.8443 1245.2292 1288.3790 1319.1568 1325.9442 1342.1123 1363.7326 1383.3154 1390.5711 1430.0651 1441.4808 1467.5118 1476.4588 1482.6185 1483.6215 1592.5603 1614.4545 1661.1076 2970.5629 2976.2206 2985.4530 3000.7301 3037.3394 3042.4765 3062.9707 3082.7747 3113.5632 3115.5149 3130.4506 3141.7316 3160.5972 3508.4465 5.4285 6.8868 4.1141 3.3114 3.6954 3.4710 1.4413 1.9390 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