Gaussian 09 GINC-KIMIK2025 CBGUSER 000228747 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:7,5,4,6,10,9,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s3s6;s2;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30394.inp" -scrdir="/scratch/" chk=000228747.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 5 6 11 12 7 13 14 8 15 16 17 18 19 10 20 21 22 23 1.7863 1.3925 1.4501 1.2043 1.534 1.5325 1.108 1.1105 1.5265 1.1079 1.1081 1.5001 1.1136 1.1119 1.0962 1.0966 1.096 1.5215 1.105 1.109 1.1057 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 17 17 18 2 2 3 2 2 2 10 10 20 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 3 6 6 10 20 21 20 21 21 9 22 23 22 23 23 117.5012 111.2483 110.0832 110.1896 109.9657 109.694 105.5037 111.3801 110.0388 109.9793 109.7257 109.6634 105.9065 111.0295 110.7307 111.0046 108.1036 110.4904 105.2962 111.7368 111.6618 111.1745 107.3039 107.3816 107.341 121.3847 107.6347 130.9702 107.4078 103.1139 109.7668 112.7179 112.5624 110.7657 108.0558 108.4315 107.4719 112.1149 111.7645 108.8409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 15 15 16 16 2 2 2 20 20 20 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 6 10 20 21 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 1 22 23 1 22 23 1 22 23 -10.4301 170.6213 -93.5839 147.1669 29.0967 179.6053 57.6937 -58.6028 57.4477 -64.4639 179.2396 -58.5084 179.58 63.2835 175.4519 55.3549 -61.2266 -62.3225 177.5805 60.999 53.2782 -66.8188 176.5997 -60.3971 59.7945 179.6475 61.6957 -178.1128 -58.2597 177.6279 -62.1805 57.6726 145.2492 -33.562 -93.1045 88.0842 21.633 -157.1782 57.9785 177.413 -60.0677 170.8735 -69.692 52.8273 -62.9567 56.4778 178.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3761 LenP2D= 12570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.61D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00199 0.00310 0.00330 0.00409 0.00417 0.02015 0.03511 0.03531 0.03628 0.04518 0.04732 0.04827 0.04895 0.05295 0.05498 0.05562 0.05607 0.05725 0.05954 0.08255 0.08331 0.09648 0.11633 0.12125 0.12201 0.13203 0.13931 0.15730 0.15864 0.16002 0.16015 0.16065 0.19495 0.21843 0.21908 0.22057 0.22741 0.23081 0.24856 0.25344 0.29054 0.29165 0.29637 0.30677 0.32248 0.32359 0.32508 0.32538 0.32685 0.32809 0.32828 0.32836 0.32923 0.33086 0.33259 0.34074 0.34105 0.34236 0.35100 0.39641 0.52427 0.89091 RFO step: Lambda=-4.76839457D-09. 1 2 0.00064841 0.00000023 0.00000015 0.00000001 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 A34 A35 A36 A37 A38 A39 A40 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 3.56247 2.66574 2.79928 2.36061 2.91926 2.91515 2.09370 2.09047 2.91719 2.09629 2.09653 2.86743 2.09745 2.08842 2.09060 2.09029 2.08881 2.87089 2.09274 2.08605 2.08089 2.07794 2.04666 1.95769 1.91336 1.91923 1.91170 1.90542 1.85353 1.96414 1.91270 1.90596 1.91138 1.91098 1.85549 1.97499 1.91843 1.95147 1.86491 1.89943 1.84836 1.93785 1.93650 1.94513 1.87790 1.88149 1.88225 2.14690 1.91971 2.21648 1.89884 1.86858 1.91316 1.90684 1.96617 1.90769 1.94019 1.84888 1.84434 1.93652 1.95449 1.93461 -0.09359 3.03405 -2.29925 1.92518 -0.14224 3.13123 1.00000 -1.02600 1.00350 -1.12773 3.12945 -1.02810 3.12385 1.09785 3.03264 0.94936 -1.09823 -1.12186 3.07804 1.03044 0.90091 -1.18238 3.05322 -1.05369 1.03383 3.13169 1.07829 -3.11737 -1.01952 3.10639 -1.08927 1.00859 2.78558 -0.37066 -1.38379 1.74315 0.60484 -2.55140 1.23313 -2.99734 -0.82548 -3.01566 -0.96294 1.20892 -0.89193 1.16079 -2.95054 0.00000 0.00000 0.00004 -0.00002 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 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00002 0.00008 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00007 -0.00005 -0.00009 0.00015 0.00003 0.00006 -0.00005 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00080 0.00094 0.00097 -0.00014 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00013 -0.00012 -0.00009 -0.00013 -0.00018 -0.00010 -0.00014 -0.00019 -0.00011 -0.00016 -0.00021 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00027 0.00033 0.00032 0.00038 0.00033 0.00039 0.00003 0.00001 0.00006 -0.00010 -0.00011 -0.00007 -0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00001 0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00014 0.00013 0.00012 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00004 -0.00004 -0.00007 -0.00004 -0.00004 -0.00007 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00005 -0.00006 -0.00009 -0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00015 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00005 -0.00014 -0.00004 -0.00007 0.00011 0.00007 0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00095 0.00107 0.00108 -0.00019 -0.00019 -0.00018 -0.00018 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 -0.00015 -0.00018 -0.00022 -0.00016 -0.00018 -0.00023 -0.00018 -0.00020 -0.00025 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 0.00030 0.00032 0.00034 0.00035 0.00033 0.00035 0.00002 0.00000 0.00001 -0.00015 -0.00017 -0.00016 -0.00004 -0.00006 -0.00004 3.56250 2.66576 2.79943 2.36057 2.91925 2.91514 2.09371 2.09047 2.91718 2.09629 2.09653 2.86748 2.09744 2.08843 2.09060 2.09030 2.08881 2.87082 2.09275 2.08604 2.08090 2.07795 2.04661 1.95770 1.91335 1.91924 1.91168 1.90541 1.85352 1.96414 1.91270 1.90597 1.91138 1.91099 1.85549 1.97497 1.91846 1.95149 1.86492 1.89938 1.84837 1.93785 1.93650 1.94513 1.87790 1.88150 1.88224 2.14692 1.91966 2.21651 1.89889 1.86845 1.91313 1.90677 1.96627 1.90776 1.94023 1.84884 1.84432 1.93652 1.95450 1.93462 -0.09362 3.03403 -2.29831 1.92625 -0.14116 3.13104 0.99981 -1.02619 1.00332 -1.12791 3.12928 -1.02828 3.12368 1.09768 3.03249 0.94918 -1.09846 -1.12203 3.07785 1.03021 0.90073 -1.18258 3.05297 -1.05380 1.03372 3.13157 1.07818 -3.11749 -1.01964 3.10628 -1.08939 1.00846 2.78589 -0.37034 -1.38345 1.74350 0.60517 -2.55106 1.23315 -2.99734 -0.82547 -3.01581 -0.96312 1.20876 -0.89196 1.16073 -2.95058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.002374 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.400263e-09 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 5 6 11 12 7 13 14 8 15 16 17 18 19 10 20 21 22 23 1.8852 1.4106 1.4813 1.2492 1.5448 1.5426 1.1079 1.1062 1.5437 1.1093 1.1094 1.5174 1.1099 1.1051 1.1063 1.1061 1.1054 1.5192 1.1074 1.1039 1.1012 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 17 17 18 2 2 3 2 2 2 10 10 20 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 3 6 6 10 20 21 20 21 21 9 22 23 22 23 23 117.2652 112.1672 109.6273 109.9635 109.5322 109.1723 106.1995 112.5372 109.5896 109.2036 109.514 109.4912 106.312 113.1586 109.9179 111.8112 106.8513 108.8294 105.9034 111.0306 110.9533 111.4477 107.596 107.8017 107.8449 123.0084 109.9911 126.995 108.7955 107.0619 109.6162 109.2538 112.6532 109.3025 111.1646 105.933 105.6728 110.9541 111.9842 110.8451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 15 15 16 16 2 2 2 20 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 6 10 20 21 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 1 22 23 1 22 23 1 22 -5.3625 173.8381 -131.7375 110.3048 -8.1498 179.4063 57.2956 -58.7857 57.4963 -64.6144 179.3043 -58.9059 178.9834 62.9021 173.7577 54.3942 -62.9241 -64.2781 176.3584 59.0401 51.6183 -67.7452 174.9365 -60.372 59.2343 179.4324 61.7815 -178.6122 -58.4142 177.9833 -62.4104 57.7877 159.6022 -21.2371 -79.2855 99.8752 34.6549 -146.1845 70.6533 -171.735 -47.2967 -172.7843 -55.1726 69.2657 -51.1036 66.5081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5267 AuxInfo=1/0/N:7,5,4,6,10,9,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s3s6;s2;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932905 0.000000 2.972905 2.266300 0.000000 5.118587 3.610692 2.961208 0.000000 6.236195 4.812709 4.439125 1.533979 0.000000 3.938071 2.335583 2.463615 1.532544 2.530960 0.000000 7.481349 6.090075 5.366721 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0.13315 -0.12772 -0.66602 0.06955 0.04436 0.01536 -0.06119 -0.01651 -0.00173 -0.00887 0.03752 -0.00063 0.02441 -0.00008 0.00416 -0.00086 0.00092 -0.00059 -0.00167 0.00178 0.00724 0.00000 -0.00046 -0.00003 -0.00043 0.00073 0.00432 -0.00004 -0.00002 -0.00004 -0.00004 0.00004 -0.00052 0.00107 -0.00159 0.00137 -0.00752 -0.02027 -0.00019 0.00395 -0.00636 0.01154 0.01513 -0.01305 0.03260 -0.04390 0.01576 -0.00019 -0.03653 0.07909 -0.00603 0.02794 0.05251 0.07250 -0.03559 0.02676 -0.04988 -0.05016 -0.02680 0.03170 0.00399 -0.07160 0.15637 0.08553 -0.04085 0.04861 -0.13847 -0.05480 0.24625 0.10488 -0.70959 -1.24473 -0.10567 0.15892 0.22238 -0.20831 -0.12843 -0.95711 -0.87768 0.52593 -0.81467 -0.79691 -0.03941 -0.03333 0.47580 -0.23053 -0.38737 -0.13949 0.26590 -0.15066 -0.54266 0.33993 -0.49628 0.27767 -0.57608 0.38758 0.14639 -0.44110 -0.77669 -0.04239 0.10919 -0.34970 0.14592 -0.02948 -0.20703 0.03365 0.10267 0.00481 0.14967 -0.36561 -0.08034 0.23764 -0.48901 -0.03858 0.23449 -0.16571 -0.29079 0.39025 0.42408 -1.68282 -0.56011 -0.38869 -0.57654 -0.03864 -0.22332 0.05212 0.16787 -0.06528 1.90403 -1.20050 -0.70636 -0.15253 -0.58302 -0.15113 -0.02687 0.12796 0.40652 -0.03950 -0.03681 0.09051 0.39074 0.19484 0.04535 -0.01619 -0.00848 -0.00253 -0.15360 0.00910 -0.11741 0.00486 0.00143 -0.00213 0.02484 -0.00742 0.00003 1 Cl 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22405 0.97389 1.01160 1.08442 0.91928 1.79918 1.79899 1.79048 0.22747 0.22781 0.22827 0.87939 0.87374 0.76830 0.86730 0.88718 0.69255 1.13236 0.85930 0.94837 0.88660 1.01242 1.23912 1.18786 0.18636 0.43816 0.36669 1.13245 0.85920 0.97458 0.83086 1.25482 1.06077 1.09957 0.40812 0.32244 0.24784 1.17428 0.81429 0.72492 0.60687 0.84989 0.89410 0.91985 0.04065 0.14573 0.18528 1.17428 0.81429 0.72519 0.59841 0.86262 0.89123 0.90822 0.04355 0.15315 0.17180 1.17422 0.81417 0.72518 0.64650 0.86622 0.90110 0.92891 0.07294 0.17460 0.19882 1.17422 0.81434 0.72615 0.67496 0.88665 0.91571 0.91738 0.15774 0.21704 0.21982 1.17461 0.81387 0.80889 0.23176 0.85242 0.79120 0.81589 0.04734 0.13860 0.07517 1.17437 0.81420 0.74685 0.59292 0.72580 0.89885 0.97783 0.04491 0.09507 0.22561 1.17435 0.81417 0.73512 0.73989 0.91688 0.89353 0.82974 0.16754 0.16350 0.13691 0.51309 0.28477 0.50995 0.26716 0.51484 0.29047 0.51434 0.28945 0.50360 0.25730 0.50582 0.25129 0.51463 0.27121 0.51430 0.26873 0.51532 0.26540 0.51262 0.25452 0.50382 0.24017 0.50708 0.23199 0.50663 0.22283 0.8144 -0.0057 -2.5971 2.7218 -56.6059 -68.0960 -72.4437 -4.4491 -4.8891 1.6620 9.1093 -2.3808 -6.7285 -4.4491 -4.8891 1.6620 28.0777 -20.0570 -35.9140 -5.8123 -18.6685 -27.1837 -10.6940 -3.4279 -14.8456 -2.2699 -2938.9045 -301.7428 -313.1901 0.0066 -94.4464 37.3746 -29.8674 -64.2656 -27.9451 -560.4959 -572.7290 -104.4212 -20.3664 -24.4143 11.7936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:7,5,4,6,10,9,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s3s6;s2;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254329 0.000000 4.241276 2.338864 0.000000 6.120034 3.753201 2.939224 0.000000 7.142004 4.950037 4.441726 1.544805 0.000000 4.806255 2.399147 2.478725 1.542631 2.562117 0.000000 8.489133 6.280896 5.374404 2.568563 1.543711 3.941823 0.000000 3.922321 1.410646 1.249181 2.554069 3.920681 1.517377 5.120524 0.000000 2.816020 1.481316 2.784975 5.005244 6.319166 3.781838 7.571692 2.469567 0.000000 1.885178 2.439760 4.028510 6.064757 7.224070 4.676674 8.588286 3.590350 1.519210 0.000000 6.697544 3.974057 3.081347 1.107940 2.182606 2.179471 2.795740 2.841002 5.131002 6.365284 0.000000 6.059247 4.103414 2.690228 1.106227 2.185652 2.173548 2.811379 2.737024 5.161106 6.220517 1.770630 0.000000 7.424547 5.022816 4.967322 2.183142 1.109309 2.786342 2.181204 4.234085 6.465002 7.325500 2.546598 3.100107 0.000000 6.867979 5.137841 4.734480 2.178244 1.109438 2.792170 2.181006 4.171505 6.499058 7.213988 3.095197 2.533501 1.775599 0.000000 4.426739 2.784065 3.033100 2.185918 2.768649 1.109923 4.221280 2.123866 4.107095 4.686183 3.098971 2.563531 3.064340 2.537918 0.000000 5.183566 2.474365 3.273872 2.206336 2.862703 1.105146 4.289514 2.146214 3.943716 4.771227 2.537757 3.105905 2.636770 3.202680 1.767910 0.000000 8.954160 6.454686 5.504224 2.839109 2.198336 4.267243 1.106297 5.313537 7.698854 8.843312 2.613592 3.181209 2.545681 3.107883 4.788797 4.495940 0.000000 8.490556 6.539216 5.285343 2.828933 2.197236 4.266195 1.106136 5.256703 7.720857 8.744835 3.145882 2.620035 3.107272 2.548281 4.465069 4.847923 1.785300 0.000000 9.257828 7.139478 6.399847 3.532919 2.202884 4.759069 1.105351 6.054951 8.487091 9.421526 3.816306 3.824529 2.529818 2.525578 4.894882 4.989286 1.787008 1.787370 0.000000 3.796040 2.093643 3.389343 5.495086 6.822952 4.355635 8.025301 3.103078 1.107432 2.154988 5.414238 5.758005 6.859241 7.143402 4.864853 4.323809 8.012867 8.251801 8.954578 0.000000 2.961422 2.123867 2.305235 4.995878 6.416814 3.996152 7.539575 2.512546 1.103889 2.195085 5.114864 4.922114 6.735994 6.596983 4.328951 4.416134 7.666883 7.536634 8.515983 1.803656 0.000000 2.430258 3.404638 4.751620 7.033808 8.256068 5.701254 9.581960 4.504496 2.171881 1.101158 7.265641 7.130787 8.375865 8.272037 5.753399 5.806940 9.795564 9.700163 10.447768 2.472377 2.593674 0.000000 2.425490 2.620250 4.649754 6.244340 7.249703 4.755986 8.692552 3.943854 2.183540 1.099601 6.561711 6.566938 7.197171 7.219173 4.716021 4.622365 8.958526 8.971480 9.446197 2.578690 3.109334 1.812017 0.000000 2.5552433 0.3550298 0.3387672 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3700 LenP2D= 12302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.75D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.161177828382 -884.156868248144 0.004309580238 -884.326293548770 -0.169425300626 -884.305434610714 0.020858938056 -884.402593719194 -0.097159108480 -884.412542498753 -0.009948779559 -884.412913498554 -0.000370999801 -884.412945008090 -0.000031509536 -884.412946012589 -0.000001004499 -884.412975005251 -0.000028992662 -884.412975139187 -0.000000133937 -884.412975128345 0.000000010842 -884.412975148314 -0.000000019969 -884.412975149540 -0.000000001226 -884.412975149607 -0.000000000068 -884.412975149618 -0.000000000011 -884.412975150 16 8.815968447610e+02 -3.342315686402e+03 9.474581733419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20395987e-01 -2.23958345e-03 -1.02178780e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002776145 0.026125455 0.032013147 -0.001505333 0.005936598 -0.021477582 -0.005627666 -0.032843137 0.059945361 -0.001682245 0.001998878 0.004306542 0.000069292 0.000505950 -0.000642675 -0.006782725 0.004597486 -0.001516588 -0.006130629 0.002095338 -0.000197779 -0.005571458 0.023566370 -0.050846567 0.005271945 -0.010617752 -0.005994918 0.021265332 -0.011542996 -0.023954850 -0.000162901 0.000384567 -0.001453166 0.000074257 0.001289691 -0.002037334 0.000466587 -0.000582533 -0.001029638 0.001088199 0.000220626 0.000937670 -0.000758963 -0.003056029 0.001531463 0.002334952 -0.002435747 0.005277949 -0.000288550 -0.005949212 -0.002829612 0.001101692 -0.000193565 0.006213332 -0.005532759 0.003504101 -0.001444050 0.006464737 -0.000556363 0.003454520 0.002803650 0.002453031 -0.001088314 -0.002442802 -0.000914579 -0.000948553 -0.001678467 -0.003986175 0.001781643 0.059945361 0.013106618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.429678579685 -884.429707521469 -0.000028941784 -884.429707401637 0.000000119832 -884.429707594235 -0.000000192598 -884.429707646972 -0.000000052737 -884.429707650936 -0.000000003964 -884.429707651170 -0.000000000233 -884.429707651184 -0.000000000014 -884.429707651182 0.000000000002 -884.429707651 9 8.810366060818e+02 -3.274890076698e+03 9.140285241837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 O O O O O O O O O O O O O O O O O O O O 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 -100.690271 -18.809242 -18.764374 -10.031864 -9.971697 -9.967924 -9.913585 -9.894685 -9.893846 -9.881636 -9.168921 -6.994861 -6.981028 -6.980714 -1.009454 -0.935394 -0.778735 -0.732401 -0.698035 -0.668792 -0.603335 -0.567629 -0.524803 -0.509541 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0.43812 0.72348 -0.36597 -0.27214 0.44967 0.52526 0.43669 -0.04545 -0.38186 0.05872 -0.19483 0.24110 -0.24539 -0.49081 -0.10942 -0.11863 -0.38093 0.15625 0.13782 0.08140 -0.20878 0.04835 -0.18697 0.38178 -0.36666 -0.33976 -0.59146 -0.38078 -0.55910 -0.14964 0.58363 0.59451 -1.06864 -0.70156 -0.48255 0.12052 -0.75400 0.21701 -1.22440 1.43092 -1.45001 -0.31286 -0.02908 -0.27775 -0.31329 0.13956 0.22663 -0.07095 -0.15036 -0.06086 0.15044 0.18621 0.17749 0.04451 0.05801 0.01624 -0.01312 -0.14148 0.00300 -0.10988 -0.00188 -0.00095 -0.00256 0.00872 -0.00390 0.00481 1 Cl 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97393 1.01247 1.08272 0.92660 1.80269 1.79487 1.78981 0.22776 0.22841 0.22874 0.91767 0.81790 0.75446 0.98178 0.82952 0.71801 1.13242 0.85927 0.95209 0.89679 0.98330 1.22535 1.20353 0.16846 0.43459 0.41109 1.13254 0.85916 0.97764 0.85275 1.28120 1.04776 1.04773 0.44842 0.30049 0.29082 1.17429 0.81429 0.72507 0.60964 0.84089 0.89093 0.92651 0.04093 0.13217 0.19241 1.17431 0.81430 0.72449 0.60724 0.85528 0.88477 0.91076 0.04458 0.14937 0.17636 1.17424 0.81417 0.72632 0.64958 0.85966 0.89661 0.93183 0.07426 0.16828 0.20661 1.17426 0.81437 0.72473 0.68593 0.87636 0.90990 0.91416 0.15388 0.21453 0.22313 1.17471 0.81391 0.81056 0.25396 0.83743 0.80297 0.77250 0.05245 0.11513 0.10580 1.17439 0.81421 0.74710 0.59526 0.72796 0.88108 0.98536 0.01616 0.08598 0.20697 1.17444 0.81414 0.73550 0.76287 0.93607 0.85100 0.80815 0.17015 0.14618 0.15478 0.51265 0.28577 0.51097 0.26638 0.51419 0.29251 0.51373 0.29210 0.50456 0.25124 0.50791 0.24944 0.51061 0.27853 0.51053 0.27559 0.51128 0.27189 0.51069 0.26324 0.50288 0.22927 0.50802 0.23386 0.50769 0.21531 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.055189 -0.266891 -0.238496 -0.347130 -0.341461 -0.501567 -0.691239 0.260577 -0.234474 -0.553282 0.201575 0.222645 0.193301 0.194171 0.244200 0.242645 0.210856 0.213884 0.216836 0.226070 0.267852 0.258113 0.277004 0.00000 1.57024253e-01 -9.79123289e-02 -1.07561195e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3991 -0.2489 -2.7339 2.7741 -59.0260 -70.7865 -70.6708 -7.7494 -5.7626 2.2398 7.8018 -3.9587 -3.8430 -7.7494 -5.7626 2.2398 -12.0006 -26.4470 -31.2198 -16.8351 -34.1527 -34.2809 -17.5653 -6.3927 -15.4173 -3.9495 -3581.0048 -386.7772 -265.5346 -141.2748 -164.1826 -50.5089 -21.7754 -82.6939 -29.4960 -684.8509 -664.2636 -107.3903 -25.2843 -30.6226 -12.3904 0 -884.4297077 3.754E-9 1.191E-5 5.8004339,-2.9432205,-2.8572135,-5.7614562,-4.2843847,1.6652073 C01 [X(C7H13Cl1O2)] 0.1570243 -0.0979123 -1.0756119 @ 0.000002753 0.000006557 -0.000014370 -0.000037477 0.000016479 -0.000016877 0.000003080 0.000019267 -0.000003063 0.000001506 0.000004674 0.000005628 -0.000001173 -0.000002633 -0.000000760 -0.000014596 0.000011196 -0.000006734 0.000003400 0.000004317 -0.000000001 0.000010061 -0.000025115 0.000021558 0.000050373 -0.000012241 0.000033956 -0.000018912 -0.000011419 -0.000010408 -0.000000598 -0.000002461 0.000008847 0.000002407 0.000008114 0.000004198 -0.000000773 -0.000007471 -0.000004846 0.000000196 0.000003868 -0.000010319 0.000001055 -0.000000129 -0.000010614 0.000001853 -0.000011660 -0.000003989 -0.000000901 -0.000001296 0.000008504 0.000001570 0.000009924 0.000003435 0.000000648 0.000001580 -0.000001624 -0.000002673 -0.000004139 0.000002544 -0.000004870 0.000002696 0.000004321 0.000002001 -0.000002885 -0.000000118 0.000001069 -0.000007222 -0.000009269 151.5267 AuxInfo=1/0/N:7,5,4,6,10,9,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s3s6;s2;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000228747 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:7,5,4,6,10,9,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s3s6;s2;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31098.inp" -scrdir="/scratch/" chk=000228747-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000092 0.000031 0.089668 0.034120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.331407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.3952344544 134 304 134 44 44 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 23 23 23 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 0 151.5267 AuxInfo=1/0/N:7,5,4,6,10,9,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s3s6;s2;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254329 0.000000 4.241276 2.338864 0.000000 6.120033 3.753201 2.939224 0.000000 7.142004 4.950036 4.441725 1.544805 0.000000 4.806254 2.399147 2.478724 1.542631 2.562117 0.000000 8.489133 6.280897 5.374404 2.568564 1.543712 3.941824 0.000000 3.922320 1.410647 1.249181 2.554069 3.920680 1.517376 5.120524 0.000000 2.816020 1.481316 2.784975 5.005244 6.319165 3.781838 7.571692 2.469567 0.000000 1.885178 2.439761 4.028511 6.064758 7.224070 4.676674 8.588287 3.590351 1.519210 0.000000 6.697544 3.974057 3.081347 1.107939 2.182606 2.179471 2.795740 2.841002 5.131003 6.365285 0.000000 6.059247 4.103414 2.690227 1.106228 2.185653 2.173548 2.811379 2.737023 5.161106 6.220518 1.770629 0.000000 7.424546 5.022816 4.967321 2.183141 1.109308 2.786342 2.181204 4.234085 6.465002 7.325501 2.546598 3.100107 0.000000 6.867979 5.137841 4.734481 2.178244 1.109438 2.792170 2.181006 4.171505 6.499058 7.213989 3.095197 2.533501 1.775599 0.000000 4.426739 2.784065 3.033099 2.185918 2.768648 1.109923 4.221280 2.123865 4.107095 4.686184 3.098971 2.563530 3.064340 2.537918 0.000000 5.183566 2.474365 3.273872 2.206336 2.862702 1.105146 4.289514 2.146214 3.943716 4.771227 2.537757 3.105905 2.636769 3.202680 1.767910 0.000000 8.954160 6.454686 5.504223 2.839109 2.198336 4.267243 1.106297 5.313536 7.698854 8.843312 2.613591 3.181209 2.545680 3.107883 4.788797 4.495940 0.000000 8.490555 6.539216 5.285343 2.828933 2.197236 4.266195 1.106136 5.256702 7.720857 8.744835 3.145881 2.620035 3.107272 2.548281 4.465068 4.847922 1.785301 0.000000 9.257828 7.139478 6.399847 3.532919 2.202885 4.759069 1.105351 6.054951 8.487091 9.421527 3.816306 3.824529 2.529818 2.525578 4.894882 4.989286 1.787008 1.787369 0.000000 3.796041 2.093642 3.389343 5.495085 6.822952 4.355635 8.025301 3.103078 1.107432 2.154989 5.414238 5.758005 6.859240 7.143402 4.864853 4.323809 8.012866 8.251801 8.954578 0.000000 2.961422 2.123867 2.305236 4.995878 6.416814 3.996152 7.539576 2.512547 1.103890 2.195086 5.114864 4.922114 6.735994 6.596984 4.328952 4.416134 7.666883 7.536634 8.515983 1.803656 0.000000 2.430259 3.404638 4.751620 7.033808 8.256068 5.701254 9.581961 4.504497 2.171881 1.101159 7.265641 7.130787 8.375865 8.272038 5.753399 5.806940 9.795564 9.700163 10.447768 2.472377 2.593674 0.000000 2.425490 2.620250 4.649753 6.244340 7.249702 4.755986 8.692552 3.943854 2.183539 1.099600 6.561711 6.566938 7.197171 7.219173 4.716021 4.622365 8.958526 8.971479 9.446197 2.578690 3.109334 1.812017 0.000000 C7H13ClO2 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 0 151.5267 AuxInfo=1/0/N:7,5,4,6,10,9,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s3s6;s2;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5552433 0.3550298 0.3387672 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= 4095 NPrTT= 19949 LenC2= 3700 LenP2D= 12302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.75D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.182198513120 -884.135886440105 0.046312073015 -884.314049256462 -0.178162816357 -884.301671435542 0.012377820920 -884.408247141028 -0.106575705486 -884.429053573953 -0.020806432925 -884.429512969067 -0.000459395113 -884.429585540018 -0.000072570951 -884.429588107263 -0.000002567244 -884.429692460603 -0.000104353340 -884.429692595623 -0.000000135021 -884.429692499959 0.000000095664 -884.429692621372 -0.000000121413 -884.429692626380 -0.000000005007 -884.429692626454 -0.000000000074 -884.429692626445 0.000000000009 -884.429692626 16 8.810367340248e+02 -3.274890356955e+03 9.140286958496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147506. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 9.19D+01 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 2.05D+01 8.70D-01. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 1.02D-01 4.05D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 4.83D-05 7.20D-04. 33 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 2.33D-09 6.16D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 2.82D-13 9.82D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.667 -4.868 83.157 -4.191 2.538 77.842 135.022 -5.697 140.154 -10.139 4.216 149.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.500S Sat Jan 6 10:57:56 2018 -100.69028 -18.80923 -18.76436 -10.03185 -9.97170 -9.96792 -9.91358 -9.89468 -9.89384 -9.88163 -9.16893 -6.99487 -6.98103 -6.98072 -1.00945 -0.93539 -0.77874 -0.73240 -0.69803 -0.66879 -0.60333 -0.56763 -0.52480 -0.50954 -0.45264 -0.44639 -0.42522 -0.41199 -0.40611 -0.39175 -0.38084 -0.37419 -0.35546 -0.34041 -0.33602 -0.30992 -0.30528 -0.29596 -0.28875 -0.28127 -0.26579 -0.25604 -0.25276 -0.23248 -0.04738 -0.03339 0.04860 0.08546 0.08772 0.09556 0.10395 0.11927 0.13150 0.14012 0.14827 0.15396 0.15790 0.16984 0.17819 0.18319 0.18550 0.19534 0.19799 0.20598 0.22281 0.23739 0.25212 0.25888 0.26442 0.27424 0.27651 0.27973 0.29662 0.30361 0.32060 0.32638 0.33890 0.35479 0.38957 0.39619 0.41608 0.43403 0.44278 0.46457 0.47234 0.50103 0.51652 0.55003 0.60914 0.66861 0.67749 0.69680 0.71660 0.74218 0.79330 0.81949 0.83791 0.85631 0.87140 0.88294 0.91022 0.92688 0.96918 0.97706 1.00678 1.02177 1.05684 1.08055 1.08709 1.09677 1.10276 1.11867 1.14968 1.19200 1.20511 1.21922 1.30670 1.43883 1.61647 1.71507 5.90006 5.91052 5.92162 8.64748 22.38859 22.44974 22.52970 22.57665 22.60359 22.65451 22.66643 41.48670 41.53888 217.51958 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.055186 -0.266970 -0.238611 -0.347110 -0.341437 -0.501572 -0.691236 0.260848 -0.234524 -0.553321 0.201559 0.222642 0.193305 0.194164 0.244192 0.242640 0.210847 0.213881 0.216830 0.226080 0.267844 0.258119 0.277015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.055186 -0.266970 -0.238611 0.077092 0.046031 -0.014740 -0.049678 0.260848 0.259400 -0.018187 0.00000 1.06647377e-01 -4.98737262e-01 -9.64947857e-01 1.10667293e+02 -4.86843868e+00 8.31573875e+01 -4.19075017e+00 2.53828382e+00 7.78421415e+01 -9.4203 0.0023 0.0028 0.0033 4.2817 11.5795 19.9445 26.9130 35.6425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2820 26.7418 35.2502 68.8707 95.3998 116.0192 167.1078 209.9610 226.8594 277.2648 295.8797 326.8858 415.6844 477.5261 553.9728 609.8625 674.4391 725.7440 785.2895 795.0690 880.4147 904.5012 919.9312 943.8517 991.3783 1033.1967 1076.2041 1080.0329 1089.9533 1108.8292 1131.5276 1182.9486 1206.1798 1221.6713 1258.6962 1277.0927 1288.9082 1298.7963 1331.0383 1353.4649 1365.1649 1391.6852 1433.9327 1440.6608 1462.0645 1468.0565 1475.9408 1476.9666 1487.9212 1657.1446 2964.0331 2974.7731 2979.1289 2991.5066 2999.8392 3008.1087 3041.3351 3058.2393 3063.5023 3073.1137 3074.5683 3081.8205 3143.1614 3.2830 4.9903 3.0869 3.2814 3.4016 2.0418 3.4973 3.2601 1.2314 2.8001 3.6428 3.9377 3.0731 2.8826 2.9658 4.8498 5.2299 1.1116 1.8484 1.7959 2.7475 1.8284 1.2892 2.5500 1.8790 3.4118 2.2092 1.9186 3.1388 1.8279 2.4385 1.2989 1.4368 1.1393 1.3379 1.2007 1.0676 1.2026 1.4499 1.4508 1.6655 1.2197 1.1021 1.0836 1.0804 1.0678 1.0557 1.0530 1.0815 9.7632 1.0591 1.0366 1.0648 1.0618 1.0606 1.0985 1.0970 1.0592 1.0997 1.1006 1.0997 1.1011 1.1097 0.0005 0.0021 0.0023 0.0092 0.0182 0.0162 0.0575 0.0847 0.0373 0.1268 0.1879 0.2479 0.3129 0.3873 0.5363 1.0628 1.4016 0.3449 0.6716 0.6689 1.2548 0.8813 0.6428 1.3384 1.0881 2.1459 1.5075 1.3186 2.1970 1.3241 1.8396 1.0709 1.2316 1.0018 1.2489 1.1538 1.0449 1.1953 1.5135 1.5658 1.8288 1.3919 1.3352 1.3251 1.3607 1.3559 1.3550 1.3534 1.4107 15.7966 5.4821 5.4049 5.5679 5.5987 5.6233 5.8567 5.9782 5.8369 6.0808 6.1238 6.1247 6.1616 6.4591 0.4580 0.3649 1.6650 1.2211 3.1804 0.2825 2.4918 5.5996 0.7770 0.9599 2.4748 15.1834 8.5946 6.4034 3.3289 23.2007 4.4752 13.1972 1.7339 3.1198 24.5311 7.8041 4.4506 34.2690 16.3764 30.7370 3.8435 58.2001 154.3783 0.8260 164.2232 0.7076 2.6115 1.2238 40.5326 6.1146 0.8098 20.4355 26.1649 4.4405 14.8834 15.5770 10.1864 21.1045 18.1411 1.0156 7.1644 9.1598 20.3618 165.4514 31.5441 33.3291 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