Gaussian 09 GINC-KIMIK2100 CBGUSER 000140974 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.99159999999995 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:24ClClCCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18674.inp" -scrdir="/scratch/" chk=000140974.chk nprocshared=8 mem=21GB #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 000140974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 5 7 8 6 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.807 1.807 1.5169 1.5341 1.5338 1.517 1.5339 1.5338 1.3441 1.0884 1.0885 1.0964 1.0966 1.0962 1.0967 1.0963 1.0966 1.0964 1.0966 1.0963 1.0964 1.0966 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 5 7 2 2 2 6 6 9 3 3 6 4 4 5 3 3 3 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 8 7 8 8 6 9 10 9 10 10 6 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 106.8641 107.4689 108.0123 115.5888 109.2518 109.3765 106.8575 107.4752 108.015 115.5853 109.2447 109.385 127.0743 114.5843 118.341 127.079 114.5789 118.3417 111.817 111.2595 111.2467 107.2912 107.8803 107.1188 111.8386 111.4343 110.9736 107.4981 107.4088 107.4682 111.8228 111.2556 111.2571 107.2918 107.8767 107.1086 111.4266 110.9719 111.8377 107.4727 107.4967 107.4166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 9 9 10 10 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 9 9 9 3 3 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 11 6 11 6 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 5 12 5 12 5 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 12 4 12 119.5322 -60.7143 -0.003 179.7505 -123.8442 55.9094 -60.1577 59.7953 179.1463 59.0455 178.9985 -61.6505 -177.1786 -57.2256 62.1254 59.8779 -60.4746 179.7993 -56.0146 -176.3671 63.9068 176.5554 56.2029 -63.5232 119.5332 -60.7191 -0.003 179.7447 -123.8472 55.9006 -60.1479 59.8071 179.1495 59.0492 179.0041 -61.6534 -177.1801 -57.2251 62.1173 -60.476 179.7984 59.8688 -176.3584 63.916 -56.0136 56.2151 -63.5105 176.5599 179.7538 0.0145 0.0085 -179.7309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 4656 NPrTT= 21986 LenC2= 4338 LenP2D= 14158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.29D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00316 0.00319 0.00327 0.00394 0.00542 0.01515 0.02151 0.02638 0.02975 0.03709 0.05488 0.05494 0.05503 0.05505 0.05673 0.05675 0.05687 0.05694 0.07235 0.07270 0.08714 0.08738 0.14417 0.15271 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16094 0.16108 0.16289 0.16676 0.19274 0.19585 0.20704 0.20959 0.21977 0.22001 0.25572 0.29020 0.29057 0.29074 0.29976 0.30662 0.32095 0.34040 0.34050 0.34061 0.34062 0.34074 0.34084 0.34087 0.34093 0.34098 0.34105 0.34245 0.34911 0.34991 0.37307 0.57796 RFO step: Lambda=-3.61333630D-08. 1 2 0.00118396 0.00000054 0.00000073 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.73037 3.73037 2.84949 2.89389 2.90582 2.84949 2.89388 2.90582 2.56933 2.07399 2.07399 2.08246 2.08291 2.09246 2.08424 2.08416 2.09257 2.08245 2.08291 2.09246 2.08416 2.09257 2.08424 1.81385 1.84250 1.82714 2.02874 1.95411 1.97360 1.81385 1.84250 1.82714 2.02874 1.95411 1.97360 2.18802 1.99677 2.09821 2.18802 1.99677 2.09821 1.94582 1.92258 1.91697 1.88938 1.89970 1.88818 1.94154 1.93230 1.90828 1.89200 1.89250 1.89623 1.94583 1.92258 1.91697 1.88938 1.89970 1.88818 1.93230 1.90828 1.94154 1.89623 1.89200 1.89250 2.08688 -1.07549 0.07106 -3.09131 -2.23393 0.88689 -1.05119 1.04676 3.12484 0.94848 3.04643 -1.15868 -3.03875 -0.94081 1.13727 1.07549 -1.02946 -3.11801 -0.87858 -2.98353 1.21110 3.07232 0.96737 -1.12118 2.08687 -1.07550 0.07105 -3.09132 -2.23394 0.88688 -1.05120 1.04675 3.12483 0.94847 3.04642 -1.15869 -3.03876 -0.94081 1.13726 -1.02945 -3.11801 1.07549 -2.98353 1.21110 -0.87858 0.96738 -1.12118 3.07232 3.09598 -0.02372 -0.02372 3.13977 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 -0.00001 0.00000 -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 -0.00001 -0.00041 -0.00041 0.00007 0.00005 0.00003 0.00007 0.00005 0.00003 0.00001 0.00005 0.00005 0.00004 0.00004 0.00001 0.00004 0.00004 0.00002 0.00004 0.00004 0.00001 0.00004 0.00002 0.00004 0.00013 0.00010 0.00011 -0.00009 -0.00011 -0.00008 0.00013 0.00010 0.00011 -0.00009 -0.00011 -0.00008 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00030 -0.00016 -0.00046 -0.00032 -0.00016 -0.00001 -0.00003 -0.00005 -0.00003 0.00015 0.00013 0.00014 -0.00018 -0.00020 -0.00019 -0.00002 -0.00001 -0.00002 -0.00018 -0.00017 -0.00018 0.00013 0.00013 0.00013 -0.00030 -0.00016 -0.00046 -0.00032 -0.00015 -0.00001 -0.00002 -0.00004 -0.00003 0.00016 0.00014 0.00015 -0.00017 -0.00019 -0.00018 -0.00001 -0.00002 -0.00002 -0.00017 -0.00018 -0.00018 0.00013 0.00013 0.00013 0.00013 -0.00003 -0.00003 -0.00018 0.00010 0.00010 0.00006 0.00007 0.00011 0.00006 0.00007 0.00011 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00006 0.00003 0.00001 0.00004 0.00000 -0.00003 -0.00006 0.00003 0.00001 0.00004 0.00008 -0.00009 0.00002 0.00008 -0.00009 0.00002 -0.00004 0.00001 -0.00008 -0.00006 0.00009 0.00010 -0.00005 0.00005 -0.00004 -0.00001 0.00005 0.00002 -0.00004 0.00001 -0.00008 -0.00006 0.00009 0.00011 0.00005 -0.00004 -0.00005 0.00002 -0.00001 0.00005 -0.00071 -0.00044 -0.00068 -0.00041 -0.00078 -0.00051 0.00046 0.00035 0.00044 0.00044 0.00034 0.00042 0.00053 0.00043 0.00051 0.00018 0.00020 0.00018 0.00021 0.00023 0.00021 0.00012 0.00014 0.00012 -0.00070 -0.00043 -0.00067 -0.00040 -0.00077 -0.00050 0.00046 0.00036 0.00044 0.00045 0.00034 0.00043 0.00053 0.00043 0.00051 0.00019 0.00017 0.00017 0.00023 0.00021 0.00021 0.00014 0.00012 0.00012 0.00028 0.00000 0.00000 -0.00029 -0.00031 -0.00031 0.00013 0.00013 0.00014 0.00013 0.00013 0.00014 0.00001 0.00004 0.00004 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00012 0.00007 0.00005 -0.00006 -0.00010 -0.00003 0.00012 0.00007 0.00005 -0.00006 -0.00010 -0.00003 0.00013 -0.00013 0.00001 0.00013 -0.00013 0.00001 -0.00002 -0.00002 -0.00011 -0.00008 0.00009 0.00014 -0.00004 0.00004 -0.00007 -0.00002 0.00005 0.00004 -0.00002 -0.00002 -0.00011 -0.00008 0.00009 0.00014 0.00004 -0.00007 -0.00004 0.00004 -0.00002 0.00005 -0.00101 -0.00060 -0.00114 -0.00073 -0.00093 -0.00052 0.00043 0.00031 0.00040 0.00060 0.00047 0.00057 0.00035 0.00023 0.00032 0.00016 0.00018 0.00016 0.00003 0.00006 0.00003 0.00025 0.00028 0.00025 -0.00100 -0.00059 -0.00114 -0.00072 -0.00093 -0.00051 0.00044 0.00031 0.00041 0.00061 0.00048 0.00057 0.00036 0.00024 0.00033 0.00018 0.00015 0.00016 0.00006 0.00003 0.00003 0.00027 0.00025 0.00025 0.00041 -0.00003 -0.00003 -0.00047 3.73007 3.73007 2.84962 2.89401 2.90596 2.84962 2.89401 2.90596 2.56934 2.07402 2.07402 2.08246 2.08292 2.09245 2.08426 2.08417 2.09258 2.08246 2.08292 2.09245 2.08417 2.09258 2.08426 1.81397 1.84257 1.82719 2.02868 1.95400 1.97357 1.81397 1.84257 1.82719 2.02868 1.95400 1.97357 2.18815 1.99665 2.09822 2.18815 1.99664 2.09822 1.94581 1.92257 1.91686 1.88930 1.89979 1.88832 1.94150 1.93234 1.90821 1.89198 1.89255 1.89627 1.94581 1.92257 1.91686 1.88930 1.89979 1.88832 1.93234 1.90821 1.94150 1.89627 1.89198 1.89255 2.08587 -1.07609 0.06992 -3.09204 -2.23486 0.88637 -1.05076 1.04707 3.12524 0.94908 3.04690 -1.15811 -3.03840 -0.94058 1.13759 1.07565 -1.02927 -3.11785 -0.87855 -2.98347 1.21113 3.07257 0.96765 -1.12093 2.08586 -1.07609 0.06991 -3.09204 -2.23486 0.88637 -1.05076 1.04707 3.12524 0.94908 3.04690 -1.15811 -3.03840 -0.94058 1.13759 -1.02927 -3.11785 1.07565 -2.98347 1.21113 -0.87855 0.96765 -1.12093 3.07257 3.09638 -0.02375 -0.02375 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.003187 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.797407e-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 R23 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 5 7 8 6 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.974 1.974 1.5079 1.5314 1.5377 1.5079 1.5314 1.5377 1.3596 1.0975 1.0975 1.102 1.1022 1.1073 1.1029 1.1029 1.1073 1.102 1.1022 1.1073 1.1029 1.1073 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 5 7 2 2 2 6 6 9 3 3 6 4 4 5 3 3 3 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 8 7 8 8 6 9 10 9 10 10 6 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 103.926 105.5675 104.6874 116.2383 111.962 113.0789 103.926 105.5675 104.6874 116.2383 111.962 113.0789 125.3641 114.4067 120.2186 125.3641 114.4067 120.2186 111.4875 110.1559 109.8342 108.2536 108.8447 108.1848 111.242 110.7124 109.3365 108.4039 108.4321 108.6461 111.4876 110.1559 109.8342 108.2536 108.8447 108.1848 110.7124 109.3365 111.242 108.6461 108.4038 108.4321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 9 9 10 10 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 9 9 9 3 3 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 11 6 11 6 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 5 12 5 12 5 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 12 4 119.5694 -61.621 4.0715 -177.119 -127.9945 50.8151 -60.2287 59.9748 179.0399 54.3441 174.5477 -66.3873 -174.1078 -53.9043 65.1608 61.6212 -58.9835 -178.6489 -50.339 -170.9438 69.3909 176.0311 55.4263 -64.239 119.5687 -61.6216 4.0708 -177.1196 -127.9952 50.8145 -60.2292 59.9744 179.0395 54.3436 174.5472 -66.3878 -174.1083 -53.9047 65.1603 -58.9834 -178.6487 61.6213 -170.9436 69.3911 -50.3389 55.4265 -64.2388 176.0312 177.3864 -1.3592 -1.3591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.99159999999995 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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 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 0.74382 1.22405 0.97399 1.01175 1.07773 0.93609 1.79907 1.78930 1.80027 0.22788 0.22861 0.22772 0.87396 0.75062 0.88995 0.88619 0.65921 0.91289 0.74382 1.22405 0.97399 1.01175 1.07773 0.93610 1.79907 1.78930 1.80027 0.22788 0.22861 0.22772 0.87399 0.75059 0.88993 0.88625 0.65921 0.91286 1.17447 0.81386 0.72280 0.71198 0.87358 0.77697 0.88590 0.11106 0.05288 0.06359 1.17447 0.81386 0.72280 0.71193 0.87357 0.77695 0.88593 0.11109 0.05289 0.06352 1.17443 0.81399 0.75294 0.48366 0.89427 0.76099 0.94133 -0.09464 0.23730 0.14724 1.17443 0.81399 0.75294 0.48369 0.89425 0.76096 0.94129 -0.09465 0.23729 0.14721 1.17422 0.81427 0.72550 0.68414 0.93553 0.93628 0.85112 0.24727 0.22492 0.10779 1.17425 0.81428 0.72755 0.66331 0.91625 0.87589 0.92384 0.20811 0.12735 0.21555 1.17422 0.81427 0.72550 0.68412 0.93555 0.93627 0.85119 0.24726 0.22495 0.10777 1.17425 0.81428 0.72754 0.66334 0.91625 0.87592 0.92379 0.20811 0.12733 0.21555 0.52021 0.21482 0.52018 0.21492 0.51174 0.24142 0.51149 0.24775 0.51251 0.27424 0.51259 0.25219 0.51200 0.25124 0.51169 0.26704 0.51174 0.24141 0.51150 0.24773 0.51248 0.27426 0.51198 0.25129 0.51173 0.26697 0.51254 0.25228 0.0004 3.5233 0.0004 3.5233 -79.1519 -79.7931 -73.3478 0.0003 4.5696 0.0002 -1.7210 -2.3621 4.0831 0.0003 4.5696 0.0002 0.0019 47.6010 0.0060 0.0000 39.4016 0.0019 0.0014 15.5818 0.0018 -4.3032 -2615.9094 -569.5262 -454.6851 0.0078 94.6246 0.0081 -0.0024 50.4177 -0.0037 -547.7133 -509.8328 -170.9050 0.0018 15.9422 0.0037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.99159999999995 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:24ClClCCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649492 0.000000 1.974028 5.047825 0.000000 5.047829 1.974028 3.960633 0.000000 2.757399 3.830057 1.507885 2.548618 0.000000 3.830063 2.757400 2.548619 1.507885 1.359629 0.000000 2.804368 5.279691 1.531378 4.488877 2.580816 2.984894 0.000000 2.792943 6.324428 1.537693 4.923986 2.524388 3.666893 2.560423 0.000000 5.279692 2.804369 4.488875 1.531378 2.984892 2.580815 5.411634 5.211806 0.000000 6.324434 2.792944 4.923989 1.537693 3.666897 2.524388 5.211812 5.700179 2.560423 0.000000 2.964121 4.170365 2.201340 2.799012 1.097507 2.134283 3.548098 2.768618 2.625291 4.008557 0.000000 4.170375 2.964127 2.799013 2.201340 2.134284 1.097507 2.625294 4.008551 3.548097 2.768614 3.109788 0.000000 2.967566 4.702947 2.189931 4.327165 2.834189 2.909380 1.101988 3.518359 5.372403 5.127574 3.847498 2.366815 0.000000 2.945488 6.318657 2.173306 5.577553 3.511614 4.070380 1.102227 2.768948 6.433433 6.301477 4.360184 3.714693 1.786110 0.000000 3.821019 5.388740 2.172988 4.420090 2.899950 3.004576 1.107284 2.854385 5.483535 4.817668 3.909755 2.462752 1.796865 1.789627 0.000000 2.963092 6.518282 2.193144 5.042446 2.726449 4.001061 3.517169 1.102931 4.996793 5.916685 2.511136 4.588160 4.358504 3.773641 3.866969 0.000000 2.928630 7.209305 2.186430 5.935076 3.475317 4.596246 2.791166 1.102892 6.268796 6.715935 3.759326 4.794322 3.784665 2.543876 3.191170 1.789108 0.000000 3.809292 6.467385 2.172169 4.886820 2.848022 3.715724 2.840817 1.107342 5.282020 5.371319 3.182928 3.962990 3.862828 3.149394 2.688142 1.793037 1.795416 0.000000 4.702941 2.967571 4.327153 2.189931 2.909368 2.834185 5.372395 5.127558 1.101988 3.518359 2.366795 3.847498 5.273462 6.321071 5.663126 4.817845 6.113895 5.425026 0.000000 6.318655 2.945484 5.577550 2.173306 4.070378 3.511614 6.433433 6.301473 1.102227 2.768953 3.714689 4.360184 6.321078 7.476755 6.455407 6.062038 7.365230 6.323571 1.786110 0.000000 5.388751 3.821019 4.420097 2.172988 3.004584 2.899952 5.483542 4.817671 1.107284 2.854382 2.462766 3.909755 5.663140 6.455413 5.470772 4.484432 5.907422 4.772755 1.796865 1.789626 0.000000 7.209310 2.928629 5.935079 2.186430 4.596249 3.475317 6.268800 6.715935 2.791168 1.102893 4.794327 3.759322 6.113909 7.365233 5.907419 6.844105 7.753138 6.407792 3.784668 2.543882 3.191167 0.000000 6.467393 3.809293 4.886827 2.172169 3.715732 2.848023 5.282029 5.371323 2.840816 1.107342 3.963002 3.182923 5.425045 6.323577 4.772757 5.539506 6.407795 4.880127 3.862826 3.149398 2.688137 1.795416 0.000000 6.518287 2.963094 5.042448 2.193144 4.001064 2.726448 4.996798 5.916684 3.517169 1.102932 4.588164 2.511130 4.817861 6.062041 4.484428 6.320837 6.844104 5.539502 4.358504 3.773644 3.866966 1.789107 1.793037 0.000000 1.5146608 0.4362405 0.4107120 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 21986 LenC2= 4330 LenP2D= 14072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1232.46956085006 -1232.55425295727 -0.084692107207 -1232.73797844499 -0.183725487726 -1232.73896187164 -0.000983426645 -1232.74440263342 -0.005440761785 -1232.74443454923 -0.000031915810 -1232.74443824872 -0.000003699487 -1232.74473978358 -0.000301534860 -1232.74474002991 -0.000000246327 -1232.74474002694 0.000000002969 -1232.74474007378 -0.000000046844 -1232.74474007925 -0.000000005466 -1232.74474007948 -0.000000000235 -1232.74474007947 0.000000000011 -1232.74474007946 0.000000000007 -1232.74474008 15 1.228911860163e+03 -4.335300124557e+03 1.161974289660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65895335e-04 1.38618151e+00 1.58170471e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018192985 -0.036128985 0.017197224 0.018183104 -0.036097160 -0.017180934 0.015993494 0.036130492 -0.018185042 -0.016075993 0.036107983 0.018079443 -0.003658628 -0.001130595 0.005266222 0.003679179 -0.001125270 -0.005336350 0.003670051 -0.002923020 -0.003527376 -0.003716363 0.003475398 0.005597388 -0.003646384 -0.002901717 0.003627113 0.003783079 0.003405712 -0.005668324 -0.002213565 -0.000662794 0.007783390 0.002217964 -0.000665411 -0.007714912 0.002503538 -0.004405166 -0.001157170 -0.004852015 -0.000593839 0.002068274 0.003395745 0.005849248 -0.000755912 0.001130250 -0.001312952 0.005125979 -0.005170634 -0.002030131 -0.001628111 0.004131402 0.003730635 -0.003460555 -0.002500988 -0.004404896 0.001152752 0.004870301 -0.000603066 -0.002055190 -0.003395513 0.005827729 0.000730415 0.005140361 -0.002017685 0.001615236 -0.004148799 0.003782380 0.003472134 -0.001126598 -0.001306888 -0.005045696 0.036130492 0.010837554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.75899988308 -1232.75901876078 -0.000018877696 -1232.75901869640 0.000000064384 -1232.75901889450 -0.000000198099 -1232.75901890492 -0.000000010425 -1232.75901890650 -0.000000001579 -1232.75901890655 -0.000000000053 -1232.75901890654 0.000000000017 -1232.75901891 8 1.228359640486e+03 -4.309615165394e+03 1.149579951430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.670865 -100.670865 -9.984040 -9.984036 -9.924140 -9.923627 -9.904809 -9.904806 -9.902972 -9.902969 -9.149527 -9.149516 -6.974627 -6.974626 -6.962197 -6.962196 -6.961933 -6.961932 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0.09258 0.00837 -0.00796 -0.01280 -0.03443 -0.10075 0.06726 0.22666 -0.09390 0.10891 0.14082 0.30749 -0.14050 0.11207 0.36100 -0.69923 -0.03774 0.64226 0.50547 0.14783 -0.05647 -0.12960 0.62182 -0.07533 0.55106 -0.15592 -0.02602 -0.02000 -0.00128 0.00194 0.00590 -0.00357 0.01189 0.01309 0.00769 -0.00149 0.01487 0.01093 0.00913 0.00199 -0.00401 -0.00512 0.00021 0.00532 0.00126 0.00007 0.00003 -0.00002 -0.00043 -0.00015 0.00028 0.00092 0.00234 0.00224 0.00031 0.00080 0.00111 -0.00028 0.00030 -0.00022 0.00005 -0.00013 0.00027 0.00044 0.00035 -0.00564 0.00575 0.00008 -0.00541 -0.01003 -0.00932 0.00858 -0.02150 -0.02035 -0.02421 -0.04994 -0.02937 0.05464 0.01518 -0.04500 -0.03075 -0.01760 -0.07549 -0.02352 0.05505 -0.11577 -0.01022 0.08707 0.00420 -0.01421 -0.01598 0.00181 -0.00303 0.01610 -0.00550 -0.04935 -0.07943 -0.46323 0.63937 0.09217 -0.47455 0.37859 0.06480 0.27030 0.42793 -0.66236 0.15170 -0.81276 -0.47553 -0.06924 0.28954 -0.17492 -0.67003 -0.33500 1.28964 0.46239 0.29233 -0.10164 -0.22215 -0.07111 0.22415 0.09635 -0.83448 -0.74949 -0.16013 -0.59961 -0.67226 0.26974 0.70119 0.31395 0.46412 0.00962 0.33727 -0.46285 0.10423 -0.03990 -0.58501 -0.28609 -0.00237 -0.13801 -0.08920 -0.40115 -0.22685 0.09671 0.19128 -0.26884 0.19985 -0.21582 -0.08084 0.36003 -0.45773 -0.92989 0.49004 -0.74005 -0.16510 -0.22164 0.12578 -0.19212 -0.89236 1.31015 -0.15377 -1.27374 -1.05444 -0.62817 0.10806 0.36017 -0.74787 -0.45371 -0.60105 0.59960 0.13985 0.18539 0.02362 0.03581 0.01701 -0.01082 0.03643 0.03386 0.02514 -0.08039 -0.04270 -0.03988 -0.07116 -0.00464 0.04693 0.09684 0.04360 -0.04572 0.00444 -0.01605 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 0.74384 1.22403 0.97421 1.01223 1.07725 0.93979 1.79892 1.78853 1.79975 0.22842 0.22940 0.22826 0.86561 0.73181 0.87722 0.92610 0.71014 0.94367 0.74384 1.22403 0.97421 1.01223 1.07725 0.93979 1.79892 1.78853 1.79975 0.22842 0.22940 0.22826 0.86561 0.73181 0.87723 0.92610 0.71014 0.94368 1.17465 0.81382 0.73271 0.70090 0.86545 0.71717 0.87645 0.09032 0.09950 0.03279 1.17465 0.81382 0.73271 0.70090 0.86546 0.71717 0.87645 0.09032 0.09950 0.03279 1.17445 0.81400 0.75518 0.49723 0.89239 0.75384 0.93985 -0.09251 0.23407 0.14115 1.17445 0.81400 0.75518 0.49723 0.89239 0.75384 0.93985 -0.09251 0.23407 0.14115 1.17423 0.81429 0.72545 0.69804 0.93768 0.93219 0.84747 0.24835 0.21446 0.10858 1.17426 0.81430 0.72759 0.67643 0.91174 0.87463 0.92036 0.20041 0.13179 0.21031 1.17423 0.81429 0.72545 0.69804 0.93768 0.93219 0.84747 0.24835 0.21446 0.10858 1.17426 0.81430 0.72759 0.67643 0.91174 0.87463 0.92036 0.20041 0.13179 0.21031 0.51519 0.22149 0.51519 0.22149 0.50840 0.24035 0.50853 0.24920 0.50705 0.28552 0.50924 0.25395 0.50821 0.25164 0.50670 0.27942 0.50840 0.24035 0.50853 0.24920 0.50705 0.28552 0.50821 0.25164 0.50670 0.27942 0.50924 0.25395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl C C C C C C C C H H H H H H H H H H H H H H -0.099157 -0.099157 -0.103757 -0.103756 -0.109649 -0.109651 -0.700730 -0.641832 -0.700731 -0.641833 0.263322 0.263321 0.251250 0.242270 0.207434 0.236815 0.240153 0.213883 0.251249 0.242270 0.207434 0.240153 0.213883 0.236815 0.00000 4.84788464e-06 1.74002593e+00 -1.72788448e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 4.4227 0.0000 4.4227 -80.0807 -80.9102 -73.0600 0.0001 5.3447 0.0000 -2.0637 -2.8932 4.9570 0.0001 5.3447 0.0000 -0.0011 52.9446 0.0030 -0.0008 46.6604 0.0008 -0.0005 17.3243 0.0012 -6.0860 -2641.6359 -612.5345 -469.4541 0.0044 115.3007 0.0040 -0.0002 66.1286 -0.0003 -568.0654 -517.6169 -180.6396 -0.0005 23.6255 0.0014 0 -1232.7590189 4.687E-9 1.943E-5 -1.5343277,-2.1510548,3.6853825,0.0000699,3.9736595,-0.0000125 C01 [X(C8H14Cl2)] 0.0000048 1.7400259 -0.0000173 @ 0.000000602 0.000012800 -0.000013599 -0.000000607 0.000012864 0.000013615 -0.000014240 -0.000050133 0.000013920 0.000014103 -0.000050136 -0.000014116 0.000030481 0.000021559 -0.000019724 -0.000030600 0.000021496 0.000019590 0.000007050 0.000017090 -0.000063639 -0.000031676 0.000039852 0.000016916 -0.000006805 0.000017141 0.000063884 0.000031924 0.000039502 -0.000017017 -0.000014885 -0.000007516 0.000010120 0.000014890 -0.000007579 -0.000010039 -0.000001460 -0.000009244 -0.000000028 -0.000000127 -0.000010944 -0.000005150 0.000011648 0.000000987 0.000012071 -0.000003664 -0.000006953 -0.000001574 -0.000002328 -0.000002223 -0.000005938 0.000005287 -0.000005196 -0.000014403 0.000001526 -0.000009327 0.000000015 0.000000078 -0.000010930 0.000005121 -0.000011720 0.000000969 -0.000012119 0.000002234 -0.000002153 0.000005979 -0.000005338 -0.000005001 0.000014436 0.000003627 -0.000006924 0.000001680 166.99159999999995 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:24ClClCCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000140974 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.99159999999995 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:24ClClCCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25158.inp" -scrdir="/scratch/" chk=000140974-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000046 0.026969 0.013069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.187643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.9165462514 144 320 144 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.99159999999995 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:24ClClCCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649493 0.000000 1.974028 5.047826 0.000000 5.047830 1.974027 3.960633 0.000000 2.757400 3.830057 1.507886 2.548618 0.000000 3.830063 2.757400 2.548619 1.507886 1.359629 0.000000 2.804368 5.279691 1.531378 4.488878 2.580816 2.984894 0.000000 2.792943 6.324428 1.537693 4.923986 2.524388 3.666893 2.560423 0.000000 5.279692 2.804368 4.488875 1.531378 2.984892 2.580816 5.411634 5.211806 0.000000 6.324434 2.792944 4.923990 1.537693 3.666897 2.524389 5.211812 5.700179 2.560423 0.000000 2.964122 4.170365 2.201340 2.799012 1.097506 2.134283 3.548098 2.768618 2.625291 4.008556 0.000000 4.170376 2.964127 2.799014 2.201340 2.134284 1.097507 2.625295 4.008551 3.548098 2.768614 3.109788 0.000000 2.967567 4.702948 2.189931 4.327166 2.834190 2.909380 1.101987 3.518359 5.372403 5.127574 3.847498 2.366815 0.000000 2.945488 6.318657 2.173306 5.577553 3.511615 4.070380 1.102227 2.768950 6.433434 6.301478 4.360185 3.714693 1.786110 0.000000 3.821019 5.388740 2.172987 4.420090 2.899950 3.004575 1.107284 2.854386 5.483535 4.817668 3.909754 2.462752 1.796865 1.789627 0.000000 2.963092 6.518282 2.193145 5.042447 2.726449 4.001061 3.517169 1.102931 4.996793 5.916686 2.511136 4.588161 4.358504 3.773642 3.866969 0.000000 2.928630 7.209305 2.186430 5.935076 3.475317 4.596245 2.791166 1.102892 6.268795 6.715935 3.759326 4.794322 3.784664 2.543877 3.191169 1.789108 0.000000 3.809293 6.467385 2.172169 4.886820 2.848022 3.715724 2.840817 1.107342 5.282020 5.371319 3.182928 3.962990 3.862828 3.149395 2.688142 1.793037 1.795416 0.000000 4.702941 2.967571 4.327153 2.189931 2.909367 2.834185 5.372395 5.127557 1.101988 3.518359 2.366795 3.847498 5.273462 6.321071 5.663125 4.817845 6.113895 5.425026 0.000000 6.318655 2.945483 5.577551 2.173305 4.070378 3.511614 6.433433 6.301473 1.102227 2.768952 3.714689 4.360184 6.321078 7.476756 6.455407 6.062038 7.365230 6.323571 1.786111 0.000000 5.388751 3.821019 4.420097 2.172988 3.004584 2.899953 5.483542 4.817671 1.107284 2.854382 2.462765 3.909755 5.663140 6.455413 5.470772 4.484432 5.907422 4.772754 1.796865 1.789627 0.000000 7.209310 2.928629 5.935078 2.186430 4.596248 3.475317 6.268800 6.715935 2.791168 1.102892 4.794326 3.759322 6.113909 7.365233 5.907418 6.844105 7.753137 6.407791 3.784668 2.543882 3.191166 0.000000 6.467394 3.809292 4.886827 2.172169 3.715732 2.848023 5.282030 5.371323 2.840816 1.107341 3.963001 3.182923 5.425045 6.323578 4.772757 5.539507 6.407794 4.880127 3.862826 3.149398 2.688137 1.795415 0.000000 6.518287 2.963093 5.042448 2.193145 4.001063 2.726448 4.996797 5.916684 3.517169 1.102932 4.588164 2.511130 4.817861 6.062041 4.484427 6.320837 6.844103 5.539502 4.358504 3.773644 3.866966 1.789108 1.793037 0.000000 C8H14Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.99159999999995 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:24ClClCCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5146609 0.4362404 0.4107120 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= 4656 NPrTT= 21986 LenC2= 4330 LenP2D= 14072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1232.50532821523 -1232.57704036763 -0.071712152401 -1232.74261981120 -0.165579443571 -1232.74447030332 -0.001850492119 -1232.75883726864 -0.014366965324 -1232.75892628822 -0.000089019584 -1232.75893604087 -0.000009752649 -1232.75903875603 -0.000102715157 -1232.75903900462 -0.000000248594 -1232.75903903719 -0.000000032563 -1232.75903916108 -0.000000123895 -1232.75903916871 -0.000000007629 -1232.75903916895 -0.000000000242 -1232.75903916895 0.000000000001 -1232.75903916897 -0.000000000015 -1232.75903917 15 1.228359589030e+03 -4.309614968305e+03 1.149579793855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 2.26D+02 1.10D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 4.14D+01 1.64D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 1.39D-01 4.46D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 4.15D-05 7.85D-04. 35 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 3.29D-09 5.95D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 2.74D-13 6.05D-08. 1 vectors produced by pass 6 Test12= 6.14D-15 1.33D-09 XBig12= 1.89D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.499 0.000 103.922 -8.489 0.000 91.842 225.839 0.000 190.211 -37.174 0.000 152.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT567.800S 2017-07-15T00:30:03.000+02:00 -100.67087 -100.67087 -9.98404 -9.98404 -9.92414 -9.92363 -9.90481 -9.90481 -9.90297 -9.90297 -9.14953 -9.14952 -6.97463 -6.97463 -6.96220 -6.96220 -6.96194 -6.96194 -0.79321 -0.77649 -0.70534 -0.68606 -0.66978 -0.64204 -0.63946 -0.58401 -0.51015 -0.48417 -0.43985 -0.43015 -0.41541 -0.40883 -0.39335 -0.37982 -0.35941 -0.35767 -0.35217 -0.33553 -0.32977 -0.32701 -0.31531 -0.31406 -0.30609 -0.25783 -0.24781 -0.24279 -0.24272 -0.22824 -0.08125 -0.03174 0.00533 0.08045 0.08312 0.09592 0.10433 0.10967 0.11123 0.11477 0.13823 0.14455 0.15372 0.16407 0.17279 0.17380 0.17511 0.18240 0.19742 0.19826 0.20897 0.20906 0.22440 0.24482 0.24992 0.27272 0.27717 0.28493 0.31366 0.31632 0.32148 0.32516 0.33749 0.34177 0.35878 0.37880 0.39731 0.41076 0.41841 0.43375 0.47233 0.49015 0.50000 0.51796 0.54087 0.56094 0.60193 0.62195 0.65834 0.66031 0.67108 0.73917 0.74219 0.74965 0.75856 0.80294 0.88336 0.88593 0.93468 0.95329 0.96813 0.99863 1.01342 1.06033 1.06533 1.07908 1.08473 1.10043 1.10416 1.11019 1.12563 1.13245 1.18917 1.19299 1.21909 1.28024 1.34213 1.46768 5.92480 5.93007 5.93228 5.93556 5.95759 5.96294 8.67992 8.72363 22.38666 22.51072 22.56653 22.60248 22.60929 22.62182 22.64736 22.72655 217.55188 217.59807 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl C C C C C C C C H H H H H H H H H H H H H H -0.099193 -0.099193 -0.103865 -0.103865 -0.109562 -0.109563 -0.700624 -0.641783 -0.700624 -0.641783 0.263300 0.263299 0.251239 0.242268 0.207413 0.236796 0.240141 0.213871 0.251238 0.242268 0.207413 0.240141 0.213872 0.236795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl C C C C C C C C -0.099193 -0.099193 -0.103865 -0.103865 0.153737 0.153736 0.000296 0.049026 0.000296 0.049025 0.00000 -2.53560673e-06 1.74006665e+00 -5.17210490e-07 1.39499393e+02 -3.95775509e-05 1.03922357e+02 -8.48941414e+00 2.18275066e-05 9.18419300e+01 0.0013 0.0014 0.0027 5.6889 9.9532 13.1275 29.6216 70.0488 106.4480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6123 70.0481 106.4416 132.3598 211.9431 238.8678 239.5454 252.1990 275.0088 283.2514 288.0806 288.9915 295.6532 337.0241 337.6172 394.8193 403.5168 458.0749 512.4157 522.2232 594.2372 805.8685 822.1923 864.9761 935.2888 936.4681 977.1929 990.2394 992.6319 1001.9051 1015.2882 1104.9899 1109.0338 1165.5240 1200.9537 1275.0643 1278.2543 1306.6936 1315.1294 1382.4385 1382.9062 1398.7479 1399.3657 1451.3940 1452.7774 1463.7413 1464.0094 1470.2091 1470.2660 1485.6788 1487.1804 1662.4332 2982.3625 2982.4927 2988.1925 2988.2708 3079.8541 3079.9264 3086.2862 3086.5102 3105.5883 3105.7335 3114.5483 3114.9539 3119.2680 3128.0207 4.9125 6.3417 4.6454 3.0867 3.5956 1.0437 1.0226 2.2437 1.9681 1.2669 2.4733 1.1288 3.3136 3.5822 3.4621 4.3165 2.5146 3.2740 3.7560 3.2595 2.8427 3.6451 3.2978 1.9097 1.4414 1.4124 1.2856 1.8112 1.3002 1.2887 1.4847 1.6372 1.6966 2.2335 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