Gaussian 09 GINC-KIMIK2068 CBGUSER 000092465 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.14179999999993 0 1 AuxInfo=1/0/N:13,14,11,12,15,16,17,10,2,6,7,8,9,3,4,5,1/E:(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,15.1,16.1/rA:22SOOO1O1OO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;s1;s1;s1;;;;;s8s9;s1;;s11s12;s11;s10s14;s2s12s15;s6s7s12;s13;s14;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16153.inp" -scrdir="/scratch/" chk=000092465.chk nprocshared=4 mem=3GB #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 000092465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 6 6 7 8 9 10 11 11 12 12 12 13 14 14 15 3 4 5 11 16 20 21 17 22 17 10 10 15 13 14 13 16 17 18 15 19 16 1.635 1.4556 1.4547 1.7461 1.3653 0.9697 0.9861 1.3604 0.9809 1.2341 1.2537 1.2537 1.4223 1.3949 1.395 1.3948 1.395 1.4566 1.0869 1.3947 1.0869 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 16 1 17 8 8 9 1 1 13 13 13 16 11 11 12 11 11 15 10 10 14 2 2 12 6 6 7 1 1 1 1 1 1 2 3 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 11 5 11 11 20 21 22 9 15 15 13 14 14 16 17 17 12 18 18 15 19 19 14 16 16 12 15 15 7 12 12 106.9522 108.0797 105.2232 120.6588 107.9916 106.9494 110.3839 115.3823 111.8571 122.2116 118.8896 118.8987 119.9988 120.0069 119.9944 120.0043 119.0156 120.9801 120.0016 119.5112 120.4737 120.008 119.1245 120.865 119.1719 120.8291 119.999 119.8001 120.2072 119.9927 122.2758 112.3902 125.334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 3 3 4 4 5 5 20 20 22 22 8 8 9 9 1 1 14 14 1 1 13 13 16 16 17 17 13 13 17 17 13 13 16 16 11 11 19 19 10 10 14 14 1 1 1 1 1 1 1 1 1 2 2 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 11 11 11 11 11 11 16 16 17 17 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 21 21 21 13 14 13 14 13 14 12 15 7 12 14 16 14 16 12 18 12 18 15 19 15 19 11 18 11 18 2 15 2 15 6 7 6 7 10 16 10 16 2 12 2 12 -52.8707 175.8077 61.8126 -89.9958 90.0271 23.9635 -156.0136 155.2223 -24.7548 -152.4251 27.5603 -0.0521 -179.9895 -0.0062 -179.9983 179.9779 -0.0143 -179.9724 1.3572 0.0047 -178.6657 179.9867 -0.5783 0.0096 179.4446 -0.019 178.6385 179.9931 -1.3494 -179.9957 0.0188 -0.008 -179.9934 -30.0617 150.0031 149.9504 -29.9848 179.998 -0.0097 0.5731 -179.4347 0.0023 179.9876 -179.9899 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 6786 NPrTT= 35351 LenC2= 5949 LenP2D= 19856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.25D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00128 0.00273 0.01409 0.01683 0.01771 0.01913 0.01987 0.02142 0.02153 0.02182 0.02210 0.02246 0.02320 0.05922 0.06917 0.09227 0.09916 0.09994 0.11971 0.15576 0.15759 0.15979 0.16161 0.16867 0.18177 0.21530 0.22455 0.23585 0.24034 0.24535 0.24958 0.25071 0.25410 0.26006 0.26886 0.27878 0.29142 0.33049 0.35170 0.35250 0.38309 0.40277 0.42019 0.43981 0.45546 0.46512 0.46796 0.47392 0.50419 0.50846 0.51153 0.52374 0.63943 0.65486 0.76895 0.79360 0.83826 0.87259 0.89737 RFO step: Lambda=-3.75671078D-08. 1 2 0.00035608 0.00000010 0.00000009 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.50296 3.05324 3.05312 3.53088 2.55936 1.94697 1.89301 2.66107 1.87873 2.35637 2.41441 2.49776 2.76683 2.65484 2.63037 2.66523 2.71866 2.82768 2.06689 2.66370 2.06915 2.73260 1.90330 1.90727 1.65042 2.11884 1.91670 1.90954 1.88243 1.88915 1.90136 2.13481 2.09361 2.05476 2.06966 2.05897 2.15449 2.08474 2.08251 2.11594 2.09035 2.11268 2.08003 2.04502 2.13696 2.10110 2.04932 2.10140 2.13243 2.09148 2.13245 2.05925 2.12837 1.92362 2.23120 1.14756 -1.20528 3.11615 -1.52745 1.62628 0.42970 -2.69975 2.79593 -0.33353 -3.13929 -0.00219 0.00437 -3.13475 0.01042 -3.13929 -3.13088 0.00260 -3.12399 0.00036 0.00476 3.12911 3.12437 -0.00223 -0.00445 -3.13105 -0.00915 -3.13383 3.13476 0.01008 -3.13272 0.01317 0.00651 -3.13078 0.02423 -3.11471 -3.11501 0.02924 -3.14098 0.00889 -0.01405 3.13581 -0.00044 3.13675 3.13265 -0.01335 -0.00005 -0.00005 0.00011 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00005 -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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00015 -0.00012 0.00011 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00006 -0.00012 0.00028 0.00011 -0.00006 -0.00011 -0.00007 -0.00017 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00055 0.00056 0.00059 0.00051 0.00061 0.00054 0.00064 0.00055 0.00065 0.00014 0.00020 0.00002 0.00008 -0.00012 -0.00023 -0.00010 -0.00022 0.00001 -0.00004 -0.00010 -0.00014 -0.00002 -0.00007 0.00009 0.00003 -0.00002 0.00002 -0.00015 -0.00010 0.00019 0.00014 0.00032 0.00027 0.00069 0.00075 0.00056 0.00062 -0.00007 0.00004 -0.00002 0.00009 -0.00009 -0.00004 -0.00021 -0.00015 -0.00007 -0.00002 0.00009 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00005 0.00004 0.00000 -0.00008 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00032 -0.00027 -0.00027 -0.00012 -0.00013 -0.00011 -0.00012 -0.00015 -0.00016 0.00002 0.00017 -0.00009 -0.00013 -0.00010 -0.00018 -0.00008 -0.00015 -0.00010 -0.00008 -0.00009 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00018 0.00015 0.00022 0.00019 -0.00001 -0.00016 -0.00005 -0.00020 -0.00127 -0.00132 -0.00123 -0.00127 -0.00005 0.00003 -0.00005 0.00002 -0.00001 0.00014 -0.00009 0.00006 -0.00022 -0.00013 0.00019 -0.00001 -0.00004 0.00006 0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00006 -0.00010 0.00027 0.00006 -0.00002 -0.00011 -0.00014 -0.00015 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00024 0.00029 0.00032 0.00039 0.00048 0.00043 0.00052 0.00040 0.00049 0.00017 0.00037 -0.00006 -0.00005 -0.00023 -0.00041 -0.00018 -0.00037 -0.00009 -0.00011 -0.00019 -0.00021 -0.00002 -0.00007 0.00007 0.00002 0.00015 0.00017 0.00007 0.00009 0.00018 -0.00002 0.00027 0.00007 -0.00058 -0.00057 -0.00067 -0.00065 -0.00012 0.00007 -0.00007 0.00012 -0.00010 0.00010 -0.00030 -0.00010 3.50274 3.05311 3.05331 3.53087 2.55932 1.94703 1.89303 2.66110 1.87873 2.35635 2.41436 2.49780 2.76681 2.65485 2.63037 2.66522 2.71866 2.82768 2.06688 2.66368 2.06915 2.73260 1.90324 1.90718 1.65069 2.11889 1.91668 1.90943 1.88229 1.88900 1.90135 2.13482 2.09361 2.05475 2.06968 2.05893 2.15451 2.08475 2.08250 2.11594 2.09033 2.11269 2.08004 2.04501 2.13692 2.10116 2.04931 2.10139 2.13245 2.09152 2.13242 2.05924 2.12837 1.92359 2.23122 1.14780 -1.20499 3.11647 -1.52706 1.62676 0.43014 -2.69923 2.79633 -0.33304 -3.13913 -0.00182 0.00431 -3.13480 0.01019 -3.13970 -3.13107 0.00223 -3.12408 0.00025 0.00457 3.12891 3.12435 -0.00230 -0.00438 -3.13103 -0.00900 -3.13365 3.13482 0.01017 -3.13254 0.01316 0.00678 -3.13071 0.02364 -3.11528 -3.11568 0.02859 -3.14109 0.00896 -0.01412 3.13593 -0.00054 3.13685 3.13235 -0.01345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.001604 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.944777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 3 6 6 7 8 9 10 11 11 12 12 12 13 14 14 15 3 4 5 11 16 20 21 17 22 17 10 10 15 13 14 13 16 17 18 15 19 16 1.8537 1.6157 1.6156 1.8685 1.3544 1.0303 1.0017 1.4082 0.9942 1.2469 1.2776 1.3218 1.4641 1.4049 1.3919 1.4104 1.4387 1.4963 1.0937 1.4096 1.0949 1.446 -DE/DX = 0.0|-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 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 3 3 3 4 4 5 16 1 17 8 8 9 1 1 13 13 13 16 11 11 12 11 11 15 10 10 14 2 2 12 6 6 7 1 1 1 1 1 1 2 3 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 11 5 11 11 20 21 22 9 15 15 13 14 14 16 17 17 12 18 18 15 19 19 14 16 16 12 15 15 7 12 12 109.0508 109.2785 94.562 121.4004 109.8185 109.4088 107.8556 108.2405 108.9401 122.3158 119.9552 117.729 118.5825 117.9701 123.4434 119.4466 119.319 121.2342 119.768 121.0479 119.1769 117.1712 122.439 120.3842 117.4174 120.4015 122.1794 119.8328 122.1803 117.9865 121.9466 110.215 127.8382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 11 3 3 4 4 5 5 20 20 22 22 8 8 9 9 1 1 14 14 1 1 13 13 16 16 17 17 13 13 17 17 13 13 16 16 11 11 19 19 10 10 14 1 1 1 1 1 1 1 1 1 2 2 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 3 3 3 11 11 11 11 11 11 16 16 17 17 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 21 21 21 13 14 13 14 13 14 12 15 7 12 14 16 14 16 12 18 12 18 15 19 15 19 11 18 11 18 2 15 2 15 6 7 6 7 10 16 10 16 2 12 2 65.7506 -69.0575 178.5422 -87.5162 93.179 24.6203 -154.6845 160.1947 -19.11 -179.8682 -0.1254 0.2506 -179.6077 0.5968 -179.8681 -179.3864 0.1487 -178.9914 0.0209 0.2727 179.285 179.0132 -0.1277 -0.2551 -179.396 -0.5242 -179.5551 179.6082 0.5774 -179.4917 0.7548 0.3732 -179.3803 1.3881 -178.4596 -178.4769 1.6753 -179.9646 0.5091 -0.8052 179.6686 -0.0249 179.7224 179.4875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.14179999999993 AuxInfo=1/0/N:13,14,11,12,15,16,17,10,2,6,7,8,9,3,4,5,1/E:(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,15.1,16.1/rA:22SOOO1O1OO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;s1;s1;s1;;;;;s8s9;s1;;s11s12;s11;s10s14;s2s12s15;s6s7s12;s13;s14;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901269 0.000000 1.635040 6.524527 0.000000 1.455641 6.498959 2.485991 0.000000 1.454703 6.477463 2.503158 2.528755 0.000000 5.212050 4.072769 5.926861 4.823834 6.368454 0.000000 6.278098 2.736237 6.734784 6.355561 7.327433 2.272980 0.000000 5.226086 4.063749 5.771630 6.465212 4.881502 7.005256 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74092 1.22756 0.97486 1.00649 1.16551 0.35101 1.80026 1.80146 1.79711 0.20798 0.20654 0.20875 0.75810 0.77517 0.71311 0.44673 0.22577 0.41372 1.13225 0.85944 0.95135 0.88226 1.01562 1.25173 1.21348 0.23647 0.34866 0.44052 1.13235 0.85941 0.94098 0.94586 1.27602 1.18131 1.00496 0.53252 0.41322 0.28506 1.13257 0.85901 0.96235 1.00934 1.21695 1.00485 1.17811 0.44340 0.30319 0.41366 1.13259 0.85897 0.96644 1.01714 1.23214 1.01585 1.14338 0.44332 0.30280 0.39570 1.13227 0.85947 0.94897 0.87337 1.22455 1.02046 1.23635 0.43685 0.21703 0.46607 1.13253 0.85913 0.97876 0.85759 1.04784 1.29776 1.03305 0.22093 0.42605 0.33729 1.13270 0.85883 0.99004 0.92570 1.24055 1.03473 1.03545 0.35014 0.24396 0.34772 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0.8014 3.3249 -22.0765 -3715.9934 -1927.3547 -213.4705 97.5615 -110.7253 -175.0670 52.9708 -14.7659 -19.7298 -1019.4980 -579.3058 -380.8700 -17.9226 -61.1642 33.1064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.14179999999993 AuxInfo=1/0/N:13,14,11,12,15,16,17,10,2,6,7,8,9,3,4,5,1/E:(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,15.1,16.1/rA:22SOOO1O1OO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;s1;s1;s1;;;;;s8s9;s1;;s11s12;s11;s10s14;s2s12s15;s6s7s12;s13;s14;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038031 0.000000 1.853686 6.467055 0.000000 1.615705 6.745968 2.828752 0.000000 1.615640 6.755300 2.832672 2.817962 0.000000 5.201443 4.273378 5.562447 4.870354 6.640813 0.000000 6.513826 2.753451 6.887060 6.608544 7.699963 2.322931 0.000000 5.333887 4.187246 5.817531 6.724584 4.996028 7.223438 6.665144 0.000000 6.444496 2.533998 6.880551 7.579886 6.582400 6.514316 5.281547 2.277058 0.000000 5.255515 2.910614 5.745881 6.491253 5.288955 6.200252 5.440776 1.277649 1.321759 0.000000 1.868463 4.169705 2.734644 2.854596 2.847411 4.079360 4.892076 4.145402 4.775833 3.719750 0.000000 4.147525 2.417144 4.656215 4.541253 5.258637 2.382901 2.466382 4.848080 4.248321 3.822136 2.435235 0.000000 2.824279 3.694168 3.458944 3.156116 4.105150 2.675307 3.690076 5.020623 5.044023 4.274897 1.404882 1.410380 0.000000 2.805032 3.739961 3.507104 4.076680 3.105746 5.009559 5.243198 2.754970 3.647627 2.455857 1.391929 2.872923 2.463039 0.000000 4.112582 2.451808 4.672916 5.208318 4.498758 4.848686 4.453940 2.375757 2.385720 1.464142 2.390872 2.472483 2.811052 1.409569 0.000000 4.683715 1.354356 5.183433 5.437761 5.442020 3.735822 3.017417 3.684154 2.811981 2.525383 2.815368 1.438651 2.460467 2.499790 1.446031 0.000000 5.324299 2.890218 5.731962 5.374394 6.582684 1.408176 1.246936 6.207981 5.231944 5.082170 3.800054 1.496345 2.508992 4.368826 3.860717 2.557596 0.000000 2.948122 4.577776 3.516207 2.731774 4.436166 2.264492 3.945602 6.087285 6.117791 5.368386 2.180593 2.165530 1.093749 3.448168 3.904674 3.449809 2.699082 0.000000 2.946464 4.627404 3.625096 4.411305 2.671838 6.070735 6.323332 2.417860 3.975899 2.661426 2.184358 3.967814 3.460702 1.094946 2.178781 3.489157 5.463691 4.358751 0.000000 6.435335 1.030293 6.860271 7.315175 6.938009 5.278315 3.756373 3.589721 1.612530 2.345199 4.594632 3.264921 4.397330 3.857611 2.452489 1.936875 3.909166 5.371445 4.561162 0.000000 2.366872 7.466941 1.001739 3.050405 3.080140 6.331600 7.803292 6.630943 7.827900 6.661407 3.644217 5.608678 4.357675 4.411799 5.634850 6.177503 6.627089 4.271706 4.395838 7.855463 0.000000 6.161929 4.817476 6.473682 5.723529 7.616345 0.994181 2.393556 8.090027 7.201375 7.012553 5.072730 3.248061 3.668212 5.973212 5.716949 4.500777 1.969814 3.214216 7.043723 5.846039 7.207822 0.000000 0.4843038 0.3296322 0.2070682 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= 180 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 35351 LenC2= 5889 LenP2D= 19490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.73D-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= 180 180 180 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1322.10534456704 -1322.22260137895 -0.117256811909 -1319.80672950939 2.415871869563 -1322.42165787696 -2.614928367574 -1321.94757354748 0.474084329480 -1322.82797654007 -0.880402992592 -1322.85524542522 -0.027268885141 -1322.86689786173 -0.011652436510 -1322.86894628266 -0.002048420930 -1322.86923836201 -0.000292079350 -1322.86931533691 -0.000076974901 -1322.86938646425 -0.000071127339 -1322.86947621723 -0.000089752988 -1322.86948697053 -0.000010753301 -1322.86949299037 -0.000006019834 -1322.86950211313 -0.000009122758 -1322.86950135989 0.000000753232 -1322.86950223061 -0.000000870712 -1322.86950237741 -0.000000146807 -1322.86950250576 -0.000000128350 -1322.86950250915 -0.000000003386 -1322.86950250975 -0.000000000601 -1322.86950250985 -0.000000000101 -1322.86950250986 -0.000000000011 -1322.86950250985 0.000000000009 -1322.86950251 25 1.320438946844e+03 -5.916983282858e+03 1.872838846006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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. -7.01567517e-01 1.51888621e+00 -4.41792742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.064161365 -0.001023438 -0.029801929 0.005790656 0.046163267 -0.000158609 0.020531383 -0.014336220 -0.081501671 0.048013305 0.148767351 0.062749512 0.052132936 -0.139936112 0.057519209 0.026071566 0.010781642 0.015122449 -0.024129387 0.005455640 -0.012110191 0.026879295 -0.034732702 -0.001353821 -0.063374062 -0.004060013 0.004789793 0.025619722 -0.004618646 0.000871287 -0.052132494 -0.006214915 -0.007753149 0.016655790 0.009043246 -0.000397478 0.005548751 0.003828524 -0.003103506 0.013898710 -0.005796746 -0.000251411 0.028246096 0.006797492 0.002565595 -0.035219716 -0.003286770 -0.001206542 -0.012800446 -0.000788612 -0.004686541 0.000163189 0.006264987 0.004050680 0.000351760 -0.006873437 0.001261063 -0.013130961 -0.029574213 -0.001288055 0.001559135 0.005624048 -0.003718376 -0.006513862 0.008515627 -0.001598308 0.148767351 0.035662020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1322.96540811577 -1322.96543998352 -0.000031867743 -1322.96543983786 0.000000145657 -1322.96544002829 -0.000000190426 -1322.96544036538 -0.000000337091 -1322.96544039573 -0.000000030356 -1322.96544039917 -0.000000003436 -1322.96544039932 -0.000000000150 -1322.96544039944 -0.000000000122 -1322.96544039947 -0.000000000028 -1322.96544040 10 1.318142381670e+03 -5.816354286174e+03 1.824619106751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74107 1.22733 0.97816 1.00468 1.16253 0.54240 1.79811 1.79682 1.79497 0.20907 0.20752 0.21015 0.71290 0.71444 0.66130 0.50703 0.25797 0.47449 1.13233 0.85932 0.95645 0.89836 1.02030 1.20589 1.22256 0.22768 0.32197 0.46978 1.13266 0.85919 0.96551 0.95846 1.07252 1.33197 0.93280 0.37490 0.57269 0.36203 1.13290 0.85883 0.98679 1.01166 1.21114 0.91680 1.12396 0.47946 0.33000 0.43161 1.13290 0.85883 0.98671 1.01139 1.19761 0.89320 1.16199 0.47258 0.31658 0.45229 1.13235 0.85940 0.95114 0.89434 1.18630 0.99102 1.27052 0.41985 0.22467 0.51987 1.13257 0.85908 0.98233 0.85821 1.05478 1.30921 0.99931 0.20358 0.42915 0.36014 1.13278 0.85877 0.99627 0.93337 1.21398 1.03227 1.03521 0.34698 0.25219 0.35061 1.13273 0.85889 0.98278 0.95069 0.85861 1.34316 1.09405 0.16735 0.45162 0.40881 1.15965 0.83048 0.89163 0.65145 0.94750 0.99179 0.97190 0.08127 0.13347 0.30828 1.17435 0.81389 0.74173 0.61059 0.78693 0.94786 0.86811 -0.07904 -0.06572 0.25692 1.17429 0.81394 0.75124 0.45816 0.91077 0.88470 0.82868 -0.18840 -0.09609 0.25049 1.17442 0.81385 0.75943 0.60968 0.92521 0.97458 0.69872 0.02276 0.10906 0.16815 1.17437 0.81394 0.75769 0.59681 0.91816 0.97778 0.72055 0.06698 0.17164 0.17073 1.17427 0.81401 0.75768 0.34161 0.91117 0.79622 0.89926 -0.16846 -0.09135 0.25012 1.17446 0.81380 0.77712 0.36231 0.80881 0.94906 0.76591 0.03368 0.12126 0.16681 1.17460 0.81389 0.80294 0.22697 0.85172 0.85696 0.74157 0.09276 0.13653 0.16948 0.49839 0.16620 0.49502 0.16606 0.44165 0.17851 0.47131 0.13741 0.46858 0.13193 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 S O O O O O O O O N C C C C C C C H H H H H 0.999085 -0.314642 -0.562730 -0.483157 -0.484077 -0.449461 -0.188349 -0.152439 -0.248679 0.032575 -0.055617 0.212218 -0.255862 -0.368652 0.315485 0.026782 0.132559 0.335409 0.338924 0.379848 0.391288 0.399491 0.00000 1.18932278e-01 9.02441917e-01 -5.66931004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3023 2.2938 -1.4410 2.7257 -119.3204 -107.6302 -103.6550 0.1245 -9.6826 -0.6302 -9.1186 2.5717 6.5469 0.1245 -9.6826 -0.6302 -20.1747 103.8982 -8.5763 -31.5082 -16.4462 -59.9054 -20.3605 -7.4169 -4.3030 -3.1660 -3442.7839 -2053.2693 -244.9823 108.5991 -207.3767 -200.8464 -7.4430 28.6441 -22.5899 -1108.2347 -553.9221 -412.5547 -32.2669 1.6534 -0.6151 0 -1322.9654404 8.053E-9 2.963E-5 -6.7794227,1.9119841,4.8674386,0.0925302,-7.1987947,-0.468567 C01 [X(C7H5N1O8S1)] 0.1189323 0.9024419 -0.566931 @ -0.000033851 0.000156769 -0.000071848 0.000010938 0.000018912 -0.000011023 -0.000007161 0.000003078 0.000039969 -0.000015485 -0.000035924 -0.000027376 0.000042430 -0.000091840 0.000030419 0.000002991 0.000005216 0.000001244 0.000012931 -0.000006653 0.000001211 -0.000010665 0.000028229 -0.000001293 -0.000026955 -0.000005813 0.000006028 0.000059134 -0.000024710 0.000002538 0.000003432 -0.000007076 -0.000000964 0.000014092 -0.000008302 -0.000012105 -0.000012511 0.000014700 0.000000609 0.000000938 -0.000005899 0.000004649 -0.000003886 0.000003948 0.000009271 -0.000021695 -0.000021269 0.000016629 -0.000038220 -0.000008879 0.000001906 -0.000002288 0.000001177 0.000003643 0.000007868 0.000003643 0.000000709 0.000021152 -0.000026906 0.000005643 0.000006769 0.000008947 0.000001604 -0.000009958 -0.000001347 -0.000001463 258.14179999999993 AuxInfo=1/0/N:13,14,11,12,15,16,17,10,2,6,7,8,9,3,4,5,1/E:(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,15.1,16.1/rA:22SOOO1O1OO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;s1;s1;s1;;;;;s8s9;s1;;s11s12;s11;s10s14;s2s12s15;s6s7s12;s13;s14;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000092465 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H5NO8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.14179999999993 0 1 AuxInfo=1/0/N:13,14,11,12,15,16,17,10,2,6,7,8,9,3,4,5,1/E:(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,15.1,16.1/rA:22SOOO1O1OO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;s1;s1;s1;;;;;s8s9;s1;;s11s12;s11;s10s14;s2s12s15;s6s7s12;s13;s14;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17329.inp" -scrdir="/scratch/" chk=000092465-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000138 0.000030 0.006743 0.001761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.224885e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.6274031411 188 440 188 67 67 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 22 22 22 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 0 258.14179999999993 AuxInfo=1/0/N:13,14,11,12,15,16,17,10,2,6,7,8,9,3,4,5,1/E:(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,15.1,16.1/rA:22SOOO1O1OO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;s1;s1;s1;;;;;s8s9;s1;;s11s12;s11;s10s14;s2s12s15;s6s7s12;s13;s14;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038030 0.000000 1.853686 6.467055 0.000000 1.615705 6.745967 2.828751 0.000000 1.615639 6.755299 2.832672 2.817961 0.000000 5.201444 4.273378 5.562448 4.870353 6.640813 0.000000 6.513826 2.753451 6.887060 6.608544 7.699963 2.322931 0.000000 5.333887 4.187245 5.817531 6.724583 4.996029 7.223438 6.665144 0.000000 6.444496 2.533998 6.880551 7.579886 6.582400 6.514316 5.281548 2.277057 0.000000 5.255515 2.910614 5.745882 6.491252 5.288955 6.200252 5.440777 1.277648 1.321760 0.000000 1.868463 4.169705 2.734644 2.854595 2.847411 4.079360 4.892076 4.145403 4.775833 3.719750 0.000000 4.147526 2.417143 4.656216 4.541253 5.258638 2.382901 2.466382 4.848080 4.248321 3.822137 2.435236 0.000000 2.824279 3.694168 3.458944 3.156116 4.105150 2.675307 3.690075 5.020623 5.044024 4.274897 1.404882 1.410381 0.000000 2.805031 3.739961 3.507104 4.076679 3.105746 5.009559 5.243199 2.754970 3.647627 2.455857 1.391930 2.872923 2.463039 0.000000 4.112582 2.451807 4.672917 5.208317 4.498757 4.848687 4.453940 2.375756 2.385720 1.464141 2.390872 2.472484 2.811053 1.409569 0.000000 4.683715 1.354355 5.183433 5.437760 5.442020 3.735822 3.017417 3.684154 2.811981 2.525384 2.815368 1.438651 2.460467 2.499791 1.446032 0.000000 5.324299 2.890218 5.731962 5.374393 6.582684 1.408177 1.246936 6.207981 5.231945 5.082171 3.800054 1.496345 2.508992 4.368826 3.860717 2.557596 0.000000 2.948123 4.577775 3.516208 2.731774 4.436167 2.264492 3.945602 6.087285 6.117791 5.368386 2.180593 2.165529 1.093749 3.448168 3.904675 3.449809 2.699081 0.000000 2.946464 4.627403 3.625097 4.411305 2.671839 6.070736 6.323332 2.417860 3.975898 2.661425 2.184358 3.967815 3.460703 1.094946 2.178780 3.489157 5.463692 4.358752 0.000000 6.435335 1.030293 6.860272 7.315175 6.938009 5.278315 3.756373 3.589720 1.612531 2.345200 4.594633 3.264921 4.397330 3.857612 2.452490 1.936875 3.909166 5.371445 4.561163 0.000000 2.366873 7.466940 1.001738 3.050404 3.080140 6.331599 7.803292 6.630943 7.827899 6.661407 3.644217 5.608678 4.357675 4.411799 5.634850 6.177503 6.627088 4.271705 4.395838 7.855463 0.000000 6.161929 4.817476 6.473682 5.723529 7.616345 0.994181 2.393557 8.090027 7.201375 7.012553 5.072730 3.248061 3.668212 5.973213 5.716950 4.500777 1.969814 3.214216 7.043723 5.846040 7.207821 0.000000 C7H5NO8S 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 0 258.14179999999993 AuxInfo=1/0/N:13,14,11,12,15,16,17,10,2,6,7,8,9,3,4,5,1/E:(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,15.1,16.1/rA:22SOOO1O1OO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;s1;s1;s1;;;;;s8s9;s1;;s11s12;s11;s10s14;s2s12s15;s6s7s12;s13;s14;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4843038 0.3296322 0.2070682 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= 6786 NPrTT= 35351 LenC2= 5889 LenP2D= 19490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.73D-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= 180 180 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1322.13390451209 -1322.24000682916 -0.106102317065 -1319.19509930577 3.044907523388 -1322.25822039314 -3.063121087372 -1321.79610047581 0.462119917332 -1322.94092094597 -1.144820470165 -1322.93772612947 0.003194816501 -1322.95996278641 -0.022236656937 -1322.96466893345 -0.004706147036 -1322.96517772950 -0.000508796049 -1322.96524432459 -0.000066595099 -1322.96530319907 -0.000058874481 -1322.96533563097 -0.000032431899 -1322.96536196062 -0.000026329650 -1322.96537067119 -0.000008710568 -1322.96537265463 -0.000001983439 -1322.96541030697 -0.000037652342 -1322.96540956814 0.000000738837 -1322.96541033741 -0.000000769278 -1322.96541054069 -0.000000203278 -1322.96541065586 -0.000000115165 -1322.96541066295 -0.000000007091 -1322.96541066328 -0.000000000334 -1322.96541066341 -0.000000000132 -1322.96541066342 -0.000000000008 -1322.96541066346 -0.000000000038 -1322.96541066 26 1.318142473930e+03 -5.816354548558e+03 1.824619260824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 402653184 MDV= 244701738 LenX= 244701738 LenY= 244665953 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206665. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.17D-14 1.45D-09 XBig12= 6.88D+02 1.61D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.17D-14 1.45D-09 XBig12= 7.33D+02 7.84D+00. 66 vectors produced by pass 2 Test12= 1.17D-14 1.45D-09 XBig12= 2.19D+00 2.03D-01. 66 vectors produced by pass 3 Test12= 1.17D-14 1.45D-09 XBig12= 6.44D-03 1.75D-02. 65 vectors produced by pass 4 Test12= 1.17D-14 1.45D-09 XBig12= 3.32D-06 1.54D-04. 24 vectors produced by pass 5 Test12= 1.17D-14 1.45D-09 XBig12= 3.67D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.45D-09 XBig12= 1.52D-13 8.14D-08. 1 vectors produced by pass 7 Test12= 1.17D-14 1.45D-09 XBig12= 4.78D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 357 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.526 -1.178 181.107 1.262 0.080 71.303 442.356 22.592 461.232 21.407 -0.464 157.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.900S 2017-06-20T00:17:15.000+02:00 -88.34958 -18.85026 -18.85008 -18.84423 -18.83666 -18.82861 -18.81185 -18.81181 -18.79550 -14.26085 -10.07306 -10.05993 -10.02890 -10.00819 -9.99718 -9.99316 -9.99007 -7.94001 -5.95956 -5.95866 -5.95724 -1.15809 -1.04729 -1.04099 -1.03181 -0.99876 -0.96517 -0.94455 -0.92882 -0.87181 -0.80623 -0.77574 -0.70540 -0.68255 -0.66335 -0.61273 -0.58187 -0.54774 -0.54538 -0.51713 -0.51578 -0.50776 -0.49712 -0.48863 -0.47533 -0.44893 -0.44471 -0.43861 -0.43467 -0.41012 -0.40836 -0.39290 -0.37238 -0.37175 -0.36717 -0.31632 -0.31309 -0.30801 -0.30595 -0.30289 -0.30170 -0.29349 -0.28974 -0.28492 -0.27353 -0.27250 -0.25727 -0.18502 -0.14840 -0.13323 -0.11162 -0.06904 -0.04495 -0.03047 -0.01186 0.00623 0.02160 0.02871 0.03760 0.05300 0.09990 0.10359 0.11405 0.12688 0.14282 0.15627 0.16369 0.18948 0.19705 0.20574 0.21586 0.22593 0.24716 0.25060 0.26891 0.27602 0.30014 0.30256 0.31100 0.31594 0.33503 0.34657 0.34994 0.35533 0.37475 0.38275 0.40390 0.41831 0.42862 0.44743 0.45341 0.45828 0.47111 0.48782 0.49937 0.50998 0.51745 0.54414 0.55971 0.56717 0.57590 0.58397 0.59380 0.60371 0.62313 0.62523 0.63850 0.64764 0.66090 0.68384 0.68936 0.70335 0.70904 0.73496 0.73898 0.75735 0.76939 0.77435 0.77636 0.78179 0.79621 0.82463 0.84352 0.85234 0.87300 0.92644 0.95635 0.97129 0.98781 0.99716 1.02721 1.04385 1.06745 1.08942 1.11538 1.14418 1.26163 1.28732 1.34090 1.36893 1.40032 1.49961 1.55066 1.57402 1.66874 1.69746 1.76455 4.98021 5.02002 5.05916 7.28850 22.17807 22.44996 22.49605 22.53568 22.60829 22.62841 22.71267 31.29841 41.32865 41.38619 41.39942 41.41901 41.43157 41.48084 41.51055 41.52056 191.52282 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 S O O O O O O O O N C C C C C C C H H H H H 0.999099 -0.314653 -0.562753 -0.483158 -0.484108 -0.449457 -0.188351 -0.152445 -0.248679 0.032573 -0.055415 0.212355 -0.255938 -0.368809 0.315430 0.026786 0.132523 0.335438 0.338933 0.379851 0.391291 0.399487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O O O O N C C C C C C C 0.999099 0.065198 -0.171463 -0.483158 -0.484108 -0.049970 -0.188351 -0.152445 -0.248679 0.032573 -0.055415 0.212355 0.079501 -0.029876 0.315430 0.026786 0.132523 0.00000 -1.68727409e-01 8.85972017e-01 5.80125867e-01 1.90525522e+02 -1.17813332e+00 1.81106839e+02 1.26169361e+00 7.97825105e-02 7.13034093e+01 -7.6885 -4.0381 -0.0025 -0.0014 -0.0013 4.2613 19.6235 24.4408 58.9957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5938 24.3883 58.9949 81.1273 94.3135 111.4807 157.0729 171.5021 190.3962 199.1073 220.5322 237.6956 299.5601 307.3110 320.5896 349.9479 375.4562 378.6105 415.6656 436.7202 444.8129 451.3808 534.2275 574.0729 585.6900 596.0439 636.0666 670.1172 675.7834 713.9256 741.6215 783.7899 822.2785 843.5140 853.1696 884.6062 950.1791 973.0096 976.8015 1012.4793 1048.3025 1086.6835 1126.6850 1157.3238 1181.2249 1268.8100 1297.5734 1318.9709 1374.1579 1403.7146 1411.1343 1495.8772 1581.3380 1599.2477 1661.6997 2882.7460 3163.9902 3176.7276 3480.3441 3540.2788 12.8818 9.2172 10.3288 8.4091 10.3440 12.8319 11.2717 2.4600 7.9988 4.3007 6.4053 2.8032 5.3278 10.1990 9.6888 11.0116 7.9788 7.2046 12.0864 7.6362 4.2643 11.6939 8.5063 2.8401 3.3103 1.7939 6.2553 8.4615 7.5980 8.1178 9.0380 6.2678 8.3652 10.1669 9.2998 1.0683 1.4799 2.9942 2.3896 4.0964 1.1628 1.7676 5.2047 3.2019 1.8027 2.6529 1.9800 3.5416 5.6157 4.2689 4.1940 3.6752 6.8726 5.6802 9.6537 1.0669 1.0930 1.0929 1.0662 1.0645 0.0029 0.0032 0.0212 0.0326 0.0542 0.0940 0.1638 0.0426 0.1708 0.1005 0.1835 0.0933 0.2817 0.5675 0.5867 0.7945 0.6627 0.6085 1.2304 0.8581 0.4971 1.4038 1.4304 0.5515 0.6691 0.3755 1.4911 2.2387 2.0444 2.4378 2.9288 2.2686 3.3325 4.2621 3.9884 0.4925 0.7872 1.6702 1.3433 2.4741 0.7529 1.2298 3.8927 2.5268 1.4819 2.5163 1.9642 3.6301 6.2478 4.9559 4.9205 4.8454 10.1256 8.5595 15.7053 5.2240 6.4466 6.4984 7.6091 7.8612 1.0339 1.6221 0.0629 0.8637 0.9252 0.3008 0.6575 27.5784 4.1448 6.7733 10.9652 45.6717 40.1892 16.2659 12.2858 14.3960 2.0807 12.2609 95.0505 1.6182 8.7357 2.0370 86.3184 8.2939 66.0991 220.7541 15.7385 21.6178 4.6904 2.5742 3.2865 28.6144 27.5529 75.8518 4.1509 131.0935 23.7947 32.1758 16.9737 343.9462 76.7733 121.1150 245.1606 68.4107 0.5561 129.5719 97.9824 42.8804 100.7447 85.3150 58.4914 18.8176 40.2347 122.8289 282.5347 269.9846 26.2644 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