Gaussian 09 GINC-KIMIK2022 CBGUSER 000067581 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.5922095999998 0 1 AuxInfo=1/0/N:14,19,20,17,18,13,12,10,21,16,11,9,15,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s5;;s8s9;s10s11;s9;s10s13;s2s3s4s10;s5;s16;s16;s17;s18;s1s19s20;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1092.inp" -scrdir="/scratch/" chk=000067581.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067581 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 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 6 7 8 9 9 10 10 10 11 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 15 15 15 9 16 8 8 11 11 13 12 14 15 12 22 14 23 24 17 18 19 25 20 26 21 27 21 28 1.721 1.366 1.3657 1.3649 1.3634 1.3837 1.2539 1.2538 1.422 1.395 1.3949 1.3949 1.3948 1.4915 1.3949 1.0878 1.3949 1.0868 1.0864 1.3836 1.3837 1.3948 1.0857 1.395 1.0858 1.395 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 6 6 7 5 5 11 12 12 14 8 8 9 10 10 11 9 9 14 10 10 13 2 2 2 3 3 4 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 11 11 11 13 13 14 15 15 9 12 12 11 22 22 14 23 23 13 24 24 3 4 10 4 10 10 17 18 18 19 25 25 20 26 26 21 27 27 21 28 28 19 20 20 117.6103 122.191 118.9006 118.9084 121.073 118.9348 119.9921 120.0103 120.0478 119.9419 120.7973 119.2076 119.9952 120.0024 118.3375 121.6601 120.0099 121.0054 118.9806 119.9902 121.0914 118.9183 105.1158 105.5492 113.6226 105.5647 113.5969 112.6172 119.1855 119.1858 121.6287 119.1871 122.2805 118.5217 119.1893 120.8873 119.9234 120.0042 119.2079 120.7874 119.9952 119.1921 120.8126 119.9995 120.0052 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 16 16 9 9 6 6 7 7 5 5 13 13 5 5 11 11 14 14 15 15 12 12 15 15 12 12 12 14 14 14 8 8 9 9 9 9 23 23 5 5 18 18 5 5 17 17 16 16 25 25 16 16 26 26 17 17 27 27 18 18 28 28 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 16 16 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 13 17 18 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 13 24 13 24 2 3 4 2 3 4 10 22 10 22 10 24 10 24 19 25 19 25 20 26 20 26 21 27 21 27 21 28 21 28 1 20 1 20 1 19 1 19 120.0018 -60.1161 -44.9925 135.0024 -179.989 -0.0043 -0.0042 179.9805 -0.1403 179.8751 179.9787 -0.0059 -179.8702 -0.6143 0.0132 179.2691 -0.0003 -179.9881 179.9961 0.0083 0.0077 -179.8538 -179.9888 0.1497 179.9925 -59.8989 60.0475 -0.011 120.0975 -119.9561 -179.9854 0.002 -0.0006 179.9868 -0.0142 179.8504 -179.2851 0.5794 -179.9865 -1.1952 0.0187 178.8101 179.9942 -0.0173 -0.0111 179.9774 -0.0234 179.7446 -178.8605 0.9076 0.0082 179.9906 -179.9804 0.002 179.9969 0.021 0.2326 -179.7434 -179.9893 -0.0133 0.0286 -179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 10440 NPrTT= 54417 LenC2= 8677 LenP2D= 28312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00153 0.00352 0.01643 0.01737 0.01859 0.01988 0.02155 0.02155 0.02156 0.02157 0.02161 0.02164 0.02180 0.02182 0.02202 0.02229 0.02242 0.02296 0.02340 0.02575 0.03153 0.09523 0.10522 0.10701 0.15425 0.15800 0.15860 0.15995 0.16000 0.16013 0.16042 0.19061 0.21943 0.22493 0.23016 0.23331 0.24220 0.24385 0.24562 0.24734 0.24918 0.24992 0.25107 0.26180 0.26691 0.27335 0.30703 0.31686 0.34323 0.35113 0.35167 0.35171 0.35238 0.35304 0.35355 0.35510 0.39834 0.41901 0.42580 0.42763 0.43169 0.44512 0.45146 0.46421 0.46560 0.46764 0.47231 0.47785 0.48451 0.49204 0.51047 0.51565 0.53426 0.56211 0.56797 0.76583 0.81887 RFO step: Lambda=-1.05531095D-06. 1 2 0.00102554 0.00000090 0.00000497 0.00000491 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.43800 2.67923 2.69382 2.66442 2.62478 2.69435 2.44298 2.43016 2.80527 2.68966 2.68202 2.65788 2.67929 2.83620 2.66033 2.06621 2.65202 2.06570 2.06772 2.66830 2.66261 2.66784 2.06782 2.66838 2.06605 2.66381 2.06617 2.66337 2.06608 2.11997 2.17482 2.03866 2.06887 2.05903 2.14884 2.07017 2.09540 2.10082 2.08640 2.12820 2.04217 2.11272 2.08708 2.12194 2.07416 2.10169 2.08467 2.09653 2.09890 2.09387 2.09002 1.84028 1.87039 1.95847 1.85179 1.96394 1.97004 2.12356 2.03034 2.12461 2.07739 2.10888 2.09669 2.08077 2.08873 2.11364 2.07951 2.10080 2.10279 2.07720 2.10253 2.10345 2.07710 2.07940 2.12666 2.78922 -0.46298 -0.86074 2.38294 2.58902 -0.56726 -0.59450 2.53241 -0.14211 3.01475 3.10499 -0.02133 -3.03314 0.08270 -0.00282 3.11302 -0.01761 3.11933 3.08735 -0.05890 -0.00622 -3.11741 -3.11149 0.06051 2.49537 -1.71559 0.37975 -0.68266 1.38956 -2.79829 -3.09546 0.05066 0.03159 -3.10548 0.01646 3.12771 -3.09921 0.01204 -3.05725 0.06164 -0.02326 3.09563 3.05795 -0.07418 0.01851 -3.11361 0.01010 3.13706 -3.10895 0.01801 -0.00070 -3.14138 3.13129 -0.00939 3.14089 0.00742 0.01395 -3.11952 3.13753 -0.01220 -0.00498 3.12849 -0.00004 -0.00014 0.00001 0.00015 0.00002 -0.00002 -0.00004 0.00000 0.00008 0.00006 -0.00006 0.00007 -0.00008 0.00000 -0.00010 -0.00001 0.00008 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00007 0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00006 -0.00017 0.00009 0.00011 -0.00013 0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00009 0.00009 -0.00001 -0.00003 -0.00008 -0.00010 -0.00011 -0.00007 0.00001 -0.00004 0.00000 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00024 -0.00010 -0.00017 -0.00015 -0.00005 0.00009 -0.00003 -0.00028 -0.00028 0.00036 -0.00030 0.00028 0.00015 0.00030 0.00006 -0.00026 0.00000 -0.00009 -0.00015 0.00016 0.00014 -0.00001 -0.00005 -0.00002 -0.00015 -0.00005 0.00007 -0.00001 0.00045 -0.00004 -0.00008 0.00011 0.00009 -0.00014 -0.00005 -0.00005 0.00027 -0.00025 0.00014 -0.00008 -0.00007 0.00012 0.00016 -0.00028 0.00008 -0.00018 0.00008 -0.00005 -0.00029 0.00034 0.00012 -0.00021 -0.00021 0.00013 0.00065 -0.00044 0.00029 -0.00031 0.00000 -0.00005 0.00019 -0.00014 0.00005 -0.00023 0.00018 0.00002 -0.00010 0.00008 -0.00011 0.00013 -0.00002 0.00004 -0.00012 0.00008 -0.00079 -0.00159 0.00252 0.00259 0.00065 0.00074 0.00034 0.00042 -0.00107 -0.00116 -0.00029 -0.00038 0.00115 0.00054 0.00035 -0.00027 -0.00006 0.00005 -0.00101 -0.00090 0.00002 -0.00001 0.00101 0.00097 0.00194 0.00238 0.00268 0.00098 0.00142 0.00172 0.00016 0.00006 0.00025 0.00014 -0.00017 -0.00015 0.00045 0.00047 -0.00027 0.00006 -0.00035 -0.00002 0.00016 0.00005 0.00022 0.00012 0.00021 0.00028 -0.00012 -0.00005 0.00005 -0.00006 0.00015 0.00004 0.00007 0.00005 0.00000 -0.00002 -0.00020 -0.00018 -0.00009 -0.00007 -0.00036 -0.00023 0.00015 0.00011 0.00015 0.00002 -0.00011 0.00003 0.00031 0.00029 -0.00038 0.00032 -0.00030 -0.00014 -0.00033 -0.00006 0.00027 0.00000 0.00010 0.00017 -0.00016 -0.00015 0.00001 0.00005 0.00002 0.00016 0.00005 -0.00007 0.00001 -0.00041 0.00006 0.00009 -0.00013 -0.00014 0.00016 0.00004 0.00005 -0.00020 0.00018 -0.00017 0.00009 0.00009 -0.00014 -0.00018 0.00032 -0.00009 0.00019 -0.00009 0.00005 0.00031 -0.00036 -0.00018 0.00025 0.00017 -0.00010 -0.00062 0.00046 -0.00023 0.00026 -0.00002 0.00005 -0.00017 0.00011 -0.00004 0.00022 -0.00018 0.00000 0.00010 -0.00010 0.00012 -0.00014 0.00002 -0.00005 0.00015 -0.00010 0.00025 0.00094 -0.00148 -0.00149 -0.00082 -0.00092 -0.00051 -0.00061 0.00098 0.00108 0.00031 0.00041 -0.00104 -0.00046 -0.00036 0.00022 0.00009 -0.00010 0.00089 0.00070 -0.00004 0.00008 -0.00082 -0.00071 -0.00396 -0.00450 -0.00475 -0.00316 -0.00371 -0.00396 -0.00018 0.00000 -0.00028 -0.00009 0.00018 0.00007 -0.00041 -0.00052 0.00029 -0.00005 0.00033 -0.00001 -0.00020 -0.00010 -0.00020 -0.00011 -0.00020 -0.00028 0.00014 0.00006 -0.00005 0.00005 -0.00015 -0.00004 -0.00008 -0.00005 0.00001 0.00003 0.00021 0.00018 0.00010 0.00007 -0.00002 0.00000 0.00005 -0.00006 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00000 0.00006 -0.00007 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00007 0.00004 -0.00003 0.00002 0.00002 0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00054 -0.00065 0.00104 0.00110 -0.00017 -0.00018 -0.00018 -0.00019 -0.00009 -0.00008 0.00001 0.00003 0.00011 0.00007 -0.00001 -0.00004 0.00003 -0.00005 -0.00014 -0.00022 -0.00001 0.00007 0.00015 0.00024 -0.00202 -0.00212 -0.00206 -0.00219 -0.00229 -0.00223 -0.00002 0.00005 -0.00004 0.00004 0.00000 -0.00008 0.00004 -0.00005 0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 3.43798 2.67924 2.69386 2.66436 2.62478 2.69432 2.44296 2.43016 2.80529 2.68967 2.68200 2.65791 2.67928 2.83621 2.66031 2.06620 2.65203 2.06570 2.06773 2.66832 2.66261 2.66783 2.06782 2.66838 2.06605 2.66382 2.06617 2.66337 2.06608 2.12001 2.17484 2.03867 2.06884 2.05899 2.14886 2.07017 2.09540 2.10088 2.08633 2.12817 2.04218 2.11273 2.08706 2.12192 2.07420 2.10168 2.08469 2.09652 2.09891 2.09389 2.08999 1.84021 1.87043 1.95844 1.85182 1.96396 1.97005 2.12362 2.03029 2.12459 2.07739 2.10890 2.09667 2.08078 2.08873 2.11364 2.07952 2.10080 2.10277 2.07721 2.10252 2.10346 2.07709 2.07943 2.12664 2.78869 -0.46363 -0.85970 2.38404 2.58885 -0.56744 -0.59467 2.53222 -0.14221 3.01467 3.10500 -0.02131 -3.03303 0.08278 -0.00283 3.11298 -0.01758 3.11928 3.08721 -0.05912 -0.00624 -3.11734 -3.11133 0.06075 2.49335 -1.71771 0.37768 -0.68485 1.38727 -2.80052 -3.09548 0.05071 0.03155 -3.10544 0.01646 3.12763 -3.09917 0.01199 -3.05722 0.06166 -0.02329 3.09559 3.05792 -0.07422 0.01854 -3.11360 0.01012 3.13706 -3.10892 0.01802 -0.00070 -3.14139 3.13130 -0.00939 3.14088 0.00742 0.01396 -3.11950 3.13753 -0.01220 -0.00497 3.12849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000043 0.006642 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468923e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 6 7 8 9 9 10 10 10 11 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 15 15 15 9 16 8 8 11 11 13 12 14 15 12 22 14 23 24 17 18 19 25 20 26 21 27 21 28 1.8193 1.4178 1.4255 1.41 1.389 1.4258 1.2928 1.286 1.4845 1.4233 1.4193 1.4065 1.4178 1.5009 1.4078 1.0934 1.4034 1.0931 1.0942 1.412 1.409 1.4118 1.0942 1.412 1.0933 1.4096 1.0934 1.4094 1.0933 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 6 6 7 5 5 11 12 12 14 8 8 9 10 10 11 9 9 14 10 10 13 2 2 2 3 3 4 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 11 11 11 13 13 14 15 15 9 12 12 11 22 22 14 23 23 13 24 24 3 4 10 4 10 10 17 18 18 19 25 25 20 26 26 21 27 27 21 28 28 19 20 20 121.4655 124.6079 116.8069 118.5373 117.9735 123.1194 118.6117 120.0573 120.3678 119.5418 121.937 117.0079 121.0497 119.5807 121.5781 118.8407 120.4182 119.443 120.1223 120.2581 119.9699 119.7491 105.4403 107.1652 112.2122 106.0999 112.5252 112.8748 121.6711 116.3299 121.7311 119.0256 120.83 120.1315 119.2192 119.6757 121.1028 119.1469 120.3669 120.4808 119.0149 120.4661 120.519 119.0089 119.1411 121.8484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 16 16 9 9 6 6 7 7 5 5 13 13 5 5 11 11 14 14 15 15 12 12 15 15 12 12 12 14 14 14 8 8 9 9 9 9 23 23 5 5 18 18 5 5 17 17 16 16 25 25 16 16 26 26 17 17 27 27 18 18 28 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 16 16 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 13 17 18 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 13 24 13 24 2 3 4 2 3 4 10 22 10 22 10 24 10 24 19 25 19 25 20 26 20 26 21 27 21 27 21 28 21 28 1 20 1 20 1 19 1 159.8107 -26.5268 -49.3168 136.5326 148.3398 -32.5016 -34.0622 145.0963 -8.1426 172.7325 177.9025 -1.2224 -173.7859 4.7386 -0.1617 178.3628 -1.009 178.7243 176.8921 -3.3746 -0.3566 -178.6143 -178.2751 3.4672 142.9743 -98.2961 21.7578 -39.1137 79.6158 -160.3303 -177.3567 2.9027 1.8098 -177.9308 0.9428 179.2044 -177.5716 0.6899 -175.1678 3.5317 -1.3329 177.3666 175.2076 -4.2501 1.0608 -178.397 0.5789 179.7405 -178.1299 1.0317 -0.0401 -179.9879 179.4097 -0.5381 179.96 0.4252 0.7994 -178.7354 179.7671 -0.6987 -0.2852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.5922095999998 AuxInfo=1/0/N:14,19,20,17,18,13,12,10,21,16,11,9,15,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s5;;s8s9;s10s11;s9;s10s13;s2s3s4s10;s5;s16;s16;s17;s18;s1s19s20;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.049023 0.000000 10.064107 2.168905 0.000000 10.977566 2.174523 2.174538 0.000000 5.871796 6.311360 6.319785 6.299331 0.000000 8.984135 6.327934 5.180388 5.164199 4.080005 0.000000 7.364027 7.113314 6.435927 6.416746 2.471052 2.195261 0.000000 7.929448 6.081048 5.270234 5.251812 2.827310 1.253872 1.253774 0.000000 6.615003 4.987617 4.987861 4.968974 1.363446 3.576513 2.744156 2.449365 0.000000 8.608430 2.392382 2.391818 2.377722 4.153050 4.105686 4.720977 3.709614 2.789767 0.000000 7.602840 4.807925 4.310070 4.291298 2.401781 2.305972 2.305983 1.421952 1.395042 2.416005 0.000000 8.542576 3.679601 2.999649 2.982761 3.669167 2.711246 3.563227 2.429677 2.416072 1.394864 1.394866 0.000000 6.699954 4.130188 4.647500 4.630940 2.375971 4.721972 4.137913 3.722571 1.394950 2.415819 2.416107 2.789681 0.000000 7.750141 2.735419 3.467171 3.453605 3.652452 4.932615 4.949943 4.211820 2.416196 1.394791 2.789959 2.416037 1.394895 0.000000 9.834014 1.365995 1.365735 1.364919 5.644567 5.042330 6.047290 4.929836 4.281310 1.491544 3.782366 2.500770 3.781364 2.499376 0.000000 4.488085 6.930534 6.941587 7.246904 1.383711 5.053190 3.352125 3.836293 2.349971 4.943261 3.438105 4.612691 2.946623 4.259148 6.397791 0.000000 4.000076 6.856652 6.589947 7.306153 2.386676 5.074164 3.696622 4.005840 2.844716 4.956445 3.629166 4.626823 3.354395 4.414788 6.305425 1.383612 0.000000 4.000170 7.920995 8.165861 8.358771 2.386721 6.299768 4.416856 5.063688 3.495849 6.083667 4.697719 5.870517 3.843309 5.212190 7.526394 1.383659 2.415951 0.000000 2.703380 7.812740 7.582805 8.489908 3.658425 6.361099 4.959187 5.346146 4.188489 6.129534 5.002933 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97434 1.00996 1.08833 0.92284 1.79010 1.79822 1.80064 0.22785 0.22770 0.22706 0.76818 0.86592 0.90153 0.66959 0.86524 0.88669 1.13097 0.86126 1.02916 0.89968 1.41152 1.13745 1.38708 0.49052 0.31847 0.48066 1.13098 0.86126 1.02915 0.90511 1.40440 1.40849 1.11997 0.48073 0.49806 0.30364 1.13098 0.86126 1.02923 0.90483 1.23429 1.33868 1.36012 0.37166 0.44870 0.46066 1.13214 0.85951 0.93389 0.89450 0.97108 1.25951 1.26592 0.12268 0.38648 0.42313 1.13267 0.85887 0.98590 0.92036 1.10435 1.20419 1.01182 0.29771 0.35792 0.31803 1.13270 0.85882 0.98956 0.92387 0.94490 1.27861 1.08925 0.20142 0.38535 0.35337 1.15951 0.83051 0.89588 0.58759 0.97258 1.01580 0.98810 0.08842 0.19128 0.25593 1.17436 0.81385 0.77716 0.28434 0.81095 0.93343 0.82699 -0.01243 0.05744 0.11769 1.17421 0.81402 0.75442 0.39178 0.88049 0.92094 0.86051 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0.22485 0.51469 0.22364 1.7476 -3.7538 -1.9049 4.5578 -140.0361 -141.4893 -118.9645 -2.3272 -2.3221 0.8836 -6.5395 -7.9927 14.5321 -2.3272 -2.3221 0.8836 -93.3495 -16.5338 -25.0187 -47.1421 40.6103 -45.7438 -23.4954 7.9903 -25.8429 3.4794 -8747.2159 -2022.6182 -654.6344 193.7680 -316.4789 278.7023 0.4284 -137.4281 31.2044 -1786.9385 -1443.6588 -417.9955 35.7868 -17.2734 72.1152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.5922095999998 AuxInfo=1/0/N:14,19,20,17,18,13,12,10,21,16,11,9,15,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s5;;s8s9;s10s11;s9;s10s13;s2s3s4s10;s5;s16;s16;s17;s18;s1s19s20;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.859354 0.000000 10.861761 2.262376 0.000000 11.683932 2.275526 2.266001 0.000000 6.024363 6.396511 6.403027 6.398892 0.000000 9.967294 6.245789 5.936030 4.864013 4.025244 0.000000 8.116942 7.140855 6.572492 6.231326 2.737544 2.283295 0.000000 8.737770 6.078035 5.677100 5.063357 2.865724 1.292767 1.285984 0.000000 6.919124 5.054139 5.031259 5.071546 1.388972 3.621809 2.933734 2.542607 0.000000 9.259078 2.423128 2.433897 2.426043 4.219820 4.180236 4.747893 3.766281 2.836478 0.000000 8.242264 4.797991 4.559317 4.201972 2.410322 2.367678 2.383578 1.484483 1.423306 2.432071 0.000000 9.319388 3.645501 3.357702 2.801682 3.706725 2.791087 3.559642 2.466495 2.464673 1.406491 1.407786 0.000000 6.859320 4.234447 4.452548 4.855626 2.469362 4.776687 4.312303 3.823401 1.419264 2.446420 2.444339 2.829462 0.000000 8.108807 2.866549 3.195384 3.711924 3.736550 4.999140 5.048161 4.294688 2.449635 1.417821 2.811667 2.446639 1.403387 0.000000 10.580603 1.417790 1.425506 1.409950 5.720664 5.144834 6.036854 4.986182 4.336711 1.500855 3.810853 2.522925 3.814019 2.522139 0.000000 4.602761 7.178326 7.188063 7.496973 1.425788 5.425354 3.871897 4.225356 2.455519 5.165818 3.711234 4.908567 2.960663 4.357188 6.637176 0.000000 4.105208 7.358869 7.072204 7.793863 2.478039 6.188242 4.473323 4.913706 3.058793 5.411791 4.288432 5.329394 3.226264 4.499342 6.791252 1.412004 0.000000 4.105588 8.159459 8.419463 8.567798 2.408359 6.247721 4.765822 5.159316 3.588135 6.281622 4.793796 6.017516 4.036135 5.427725 7.748304 1.408990 2.464081 0.000000 2.790033 8.480662 8.232767 9.099155 3.752196 7.561608 5.750645 6.287050 4.429218 6.694592 5.695166 6.714112 4.423830 5.657199 8.022640 2.433360 1.411762 2.838397 0.000000 2.791693 9.187471 9.417819 9.772533 3.707683 7.610220 5.979822 6.480670 4.811890 7.417976 6.085890 7.273964 5.048193 6.423558 8.850179 2.433423 2.841167 1.412046 2.463761 0.000000 1.819312 9.309282 9.313511 9.986890 4.205491 8.163299 6.378744 6.939437 5.126242 7.573213 6.439520 7.549490 5.183976 6.498596 8.948886 2.783458 2.432826 2.431220 1.409628 1.409393 0.000000 10.314258 3.992568 3.534122 2.484913 4.565017 2.473258 3.810245 2.635332 3.444377 2.187311 2.159251 1.093389 3.922423 3.448326 2.762587 5.845588 6.292172 6.926675 7.692345 8.220650 8.531551 0.000000 6.006931 4.893913 5.245150 5.822738 2.725112 5.733109 5.022773 4.712526 2.175879 3.437620 3.435887 3.922126 1.093119 2.168904 4.689696 2.674978 2.804109 3.583651 3.761738 4.377936 4.428050 5.014840 0.000000 8.322427 2.587514 3.223733 4.063430 4.627767 6.065191 6.122768 5.388741 3.439090 2.181154 3.905786 3.436644 2.165795 1.094192 2.728833 5.031269 5.030272 6.021811 6.016013 6.870541 6.845816 4.354807 2.494938 0.000000 4.967355 6.861641 6.293691 7.197957 2.735930 5.908159 4.251293 4.632086 2.892863 4.879220 3.936450 4.827320 3.003863 4.076998 6.181110 2.185132 1.094243 3.454496 2.177474 3.935013 3.427859 5.754954 2.821757 4.627543 0.000000 4.978797 8.283266 8.722975 8.588759 2.604690 6.000868 4.768876 5.065536 3.797103 6.439582 4.837564 6.068334 4.383015 5.712336 7.899842 2.169311 3.446300 1.093308 3.931415 2.187276 3.432313 6.902086 4.072177 6.361886 4.346077 0.000000 2.919561 8.864149 8.435025 9.538537 4.649675 8.280531 6.433987 6.991541 5.159138 7.168403 6.363541 7.277684 5.027022 6.121430 8.401657 3.429896 2.179266 3.931649 1.093370 3.451047 2.178556 8.244058 4.368044 6.378183 2.513855 5.024647 0.000000 2.923093 10.026541 10.392896 10.646910 4.585961 8.359405 6.794868 7.297679 5.730828 8.328265 6.972020 8.170823 5.972671 7.332271 9.755660 3.429671 3.934418 2.180537 3.451352 1.093320 2.178708 9.098513 5.281216 7.749260 5.028177 2.531189 4.349200 0.000000 0.5048149 0.1146635 0.0986210 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 54417 LenC2= 8509 LenP2D= 27599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 216 217 217 217 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1537.70766642845 -1537.86544510958 -0.157778681132 -1538.07983240473 -0.214387295150 -1537.10245205102 0.977380353708 -1538.02956778156 -0.927115730532 -1538.14865328731 -0.119085505758 -1538.15019697554 -0.001543688222 -1538.15156064887 -0.001363673330 -1538.15169266573 -0.000132016869 -1538.15171350540 -0.000020839670 -1538.15164552228 0.000067983121 -1538.15163670211 0.000008820173 -1538.15164572517 -0.000009023061 -1538.15164599359 -0.000000268421 -1538.15164612686 -0.000000133267 -1538.15164612907 -0.000000002207 -1538.15164612937 -0.000000000303 -1538.15164612945 -0.000000000079 -1538.15164612942 0.000000000029 -1538.15164613 19 1.533829671806e+03 -7.113851251466e+03 2.296949510767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.87568511e-01 -1.47686258e+00 -7.49444260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.036114781 -0.021039356 0.016966650 0.002861248 -0.038685305 -0.016049010 -0.002637504 0.004122331 0.045193917 -0.030483896 0.027843078 -0.020452986 0.003411927 0.015571918 -0.023285871 -0.043037293 0.021148674 0.025771475 0.042378897 0.020486934 -0.008788098 0.003733479 0.004820559 -0.000347541 0.005218642 -0.008499642 -0.002791071 -0.000395954 -0.001804853 0.001665036 -0.014647977 -0.014664153 -0.003193989 -0.015866807 -0.000714691 0.004600076 -0.006145150 -0.013083466 -0.002246872 0.007212072 -0.010033705 -0.007151048 0.017684731 0.005308011 -0.005479194 -0.002526055 -0.002948170 -0.002106002 0.000611406 -0.004633604 0.019683743 0.008804164 0.001872079 -0.014490619 -0.002221152 -0.001998584 0.011553105 0.008507101 0.000254020 -0.008629276 -0.021612187 0.012126353 -0.010043827 0.001434005 0.007807731 0.002105200 0.005812744 0.000403950 -0.001348713 -0.003056695 -0.004376250 -0.000829875 -0.005631659 0.001878233 0.001355785 -0.001875921 0.002187673 -0.004745821 0.001657555 -0.001737159 0.004800105 0.004695501 -0.001612605 -0.001715279 0.045193917 0.014504868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1538.18395904110 -1538.18429277319 -0.000333732090 -1538.18429345876 -0.000000685566 -1538.18429385988 -0.000000401128 -1538.18430632448 -0.000012464598 -1538.18430592305 0.000000401436 -1538.18430596064 -0.000000037599 -1538.18430608363 -0.000000122981 -1538.18430671159 -0.000000627962 -1538.18430671772 -0.000000006138 -1538.18430671778 -0.000000000058 -1538.18430671782 -0.000000000040 -1538.18430671784 -0.000000000019 -1538.18430672 13 1.532161184133e+03 -6.999267003924e+03 2.240795558340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722739 -24.322732 -24.319776 -24.313993 -18.851842 -18.817726 -18.815873 -14.229432 -10.171133 -10.036797 -10.008341 -10.005226 -9.993064 -9.977660 -9.972551 -9.971319 -9.963935 -9.952214 -9.951889 -9.950871 -9.948974 -9.201719 -7.027609 -7.013698 -7.013312 -1.204154 -1.131094 -1.127152 -1.122110 -1.038619 -0.971099 -0.853929 -0.836756 -0.792948 -0.778017 -0.755082 -0.724147 -0.706994 -0.677203 -0.661085 -0.617891 -0.603111 -0.585644 -0.572153 -0.540899 -0.537450 -0.530455 -0.527391 -0.495785 -0.487925 -0.475137 -0.474371 -0.464591 -0.452482 -0.445784 -0.438460 -0.427440 -0.421205 -0.408114 -0.404458 -0.402069 -0.396278 -0.383572 -0.378791 -0.374717 -0.372661 -0.363430 -0.359753 -0.358059 -0.351618 -0.340523 -0.307437 -0.293582 -0.288039 -0.282296 -0.271041 -0.269433 -0.266663 -0.249823 -0.233850 -0.152082 -0.103133 -0.088210 -0.077557 -0.070977 -0.034033 0.003398 0.017285 0.019217 0.029308 0.049363 0.058429 0.081633 0.084744 0.085638 0.108271 0.115631 0.118861 0.127606 0.130682 0.134606 0.141665 0.151265 0.175174 0.181889 0.187313 0.193854 0.207232 0.213299 0.223316 0.234349 0.246800 0.256137 0.261928 0.270728 0.275427 0.282637 0.285126 0.294932 0.303780 0.305008 0.316946 0.319796 0.325612 0.335131 0.338223 0.340633 0.348700 0.355639 0.359102 0.364554 0.368908 0.376655 0.378770 0.390126 0.392081 0.398375 0.410675 0.425013 0.425992 0.433659 0.463227 0.475052 0.477074 0.493465 0.502411 0.520293 0.527898 0.547822 0.565304 0.571398 0.580822 0.592418 0.601165 0.607554 0.613589 0.628762 0.637063 0.663085 0.666479 0.674787 0.698926 0.709653 0.726242 0.739829 0.752156 0.761108 0.766424 0.776950 0.795074 0.809130 0.844574 0.848217 0.862935 0.875596 0.897017 0.911047 0.924613 0.931961 0.932401 0.952710 0.956552 0.979730 0.998587 1.016328 1.030174 1.045325 1.067678 1.079328 1.083776 1.123903 1.150211 1.153934 1.173428 1.183530 1.223002 1.284419 1.306705 1.349865 1.413853 1.423597 1.546757 1.691735 1.774258 1.791633 1.836979 2.162778 5.855831 5.886574 5.890454 8.784472 22.176196 22.248070 22.373687 22.460510 22.496179 22.532998 22.540315 22.579635 22.609609 22.637476 22.670835 22.726043 22.730161 31.316512 41.435386 41.516608 41.542148 52.892136 52.916601 53.043875 217.685798 137.016888 37.166556 37.166789 37.167103 29.114722 29.116613 29.116819 22.047078 15.964990 15.956096 15.956785 15.953008 15.956696 15.953059 15.953099 15.954482 15.953768 15.954594 15.954899 15.955109 15.954569 21.398128 20.478964 20.497656 20.497737 3.296155 3.865981 2.496317 3.880952 2.558124 2.824128 1.621587 1.823051 2.215182 2.009312 1.821688 1.627008 2.134159 2.082795 2.260227 2.009155 1.513865 1.882710 1.960091 1.470427 2.398959 2.681080 2.256465 1.772999 2.119937 1.634700 1.856674 1.584089 2.114910 1.394695 1.470255 1.735306 1.311026 1.874012 2.966100 2.714611 1.763254 1.659391 2.498712 3.131480 2.056189 1.973489 2.614063 3.438955 1.810455 1.749328 1.902607 1.340414 2.388622 2.487141 1.467461 2.219206 1.703227 2.519417 1.912247 2.525156 1.802235 1.698669 1.530487 1.719426 2.668287 2.697039 3.076259 2.520297 4.008027 2.581101 1.982650 2.383087 2.101846 1.765930 1.524915 1.313861 1.368921 1.743740 1.858807 1.702305 1.910278 2.209170 1.526061 1.488152 1.750787 1.855774 1.986035 2.216931 2.035227 1.360587 1.507705 1.357226 1.404769 1.480646 1.802203 1.720195 1.554449 1.631540 2.034029 1.483677 1.428699 1.738564 1.988999 2.136470 1.745768 2.128833 1.925816 1.759518 1.660364 2.135469 1.747920 1.861143 1.849109 1.827936 1.901305 1.961383 2.187564 1.945066 1.828260 1.841135 2.303340 2.154726 2.146463 2.300754 2.397482 2.259368 2.113876 2.894013 2.396820 3.040552 3.253139 2.347136 2.159528 2.297894 2.450984 2.471172 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1.28399 -0.26722 2.44208 -0.25054 0.08145 -0.10442 -0.13598 0.01331 -0.04629 -0.00043 -0.09064 0.04767 -0.25404 -0.05821 -0.05990 0.01356 0.08489 0.02449 0.13222 -0.00207 -0.02268 0.01372 0.00664 -0.01101 0.02296 0.07374 -0.00781 0.00520 0.01948 -0.02622 -0.00039 0.00008 0.00307 -0.05186 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97466 1.01032 1.08973 0.92801 1.78654 1.79822 1.80268 0.22856 0.22797 0.22731 0.71715 0.86237 0.92247 0.64979 0.88698 0.95582 1.13103 0.86124 1.03078 0.91387 1.40610 1.20459 1.29744 0.49471 0.38424 0.43910 1.13105 0.86123 1.03179 0.91346 1.40255 1.37243 1.12873 0.49317 0.48199 0.34550 1.13103 0.86123 1.03131 0.91173 1.25504 1.26270 1.39255 0.40266 0.41771 0.49103 1.13225 0.85940 0.94035 0.90761 0.96214 1.20993 1.28252 0.15276 0.37107 0.44592 1.13278 0.85880 0.99335 0.93148 1.02810 1.20594 1.04578 0.28598 0.35914 0.34814 1.13279 0.85877 0.99616 0.92909 0.95856 1.32622 0.99126 0.23910 0.41616 0.31661 1.15966 0.83050 0.89277 0.65118 0.95344 0.99407 0.96261 0.11738 0.17598 0.25113 1.17444 0.81391 0.77746 0.31385 0.78840 0.93962 0.80564 -0.05997 0.03065 0.17050 1.17425 0.81408 0.75293 0.40429 0.87387 0.92403 0.84517 -0.11772 -0.22467 0.23316 1.17431 0.81386 0.75741 0.39637 0.94182 0.77942 0.87182 -0.15402 -0.06159 0.21872 1.17436 0.81393 0.75379 0.60980 0.93748 0.94377 0.73695 0.14841 0.14257 0.20318 1.17432 0.81407 0.75089 0.52997 0.94370 0.90542 0.78899 0.09543 0.05629 0.25042 1.17440 0.81399 0.75645 0.57458 0.91052 0.96006 0.73312 0.03551 0.15776 0.20882 1.17488 0.81372 0.81422 0.35429 0.87779 0.71363 0.69505 0.10736 0.10421 0.07852 1.17444 0.81403 0.77380 0.31999 0.78269 0.82046 0.93277 -0.04078 0.12645 -0.06685 1.17434 0.81411 0.75225 0.52487 0.91672 0.82273 0.88946 0.13230 0.18674 0.12582 1.17436 0.81410 0.75326 0.55402 0.88746 0.82843 0.90721 0.04768 0.20935 0.18966 1.17439 0.81410 0.75447 0.52528 0.87990 0.82218 0.91117 -0.03439 0.20452 0.12567 1.17439 0.81411 0.75573 0.51760 0.91616 0.80544 0.89153 0.11350 0.12904 0.05212 1.17449 0.81402 0.75005 0.65128 0.78588 0.82655 0.92350 -0.00179 0.16264 0.03876 0.50202 0.18580 0.50933 0.20444 0.50984 0.21880 0.51089 0.21446 0.50915 0.22015 0.51003 0.22590 0.50998 0.22509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl F F F O O O N C C C C C C C C C C C C C H H H H H H H -0.036447 -0.163099 -0.161890 -0.156985 -0.263928 -0.189500 -0.164734 0.011290 0.245479 0.320621 0.261883 -0.464242 -0.309498 -0.325223 0.266336 0.362993 -0.339342 -0.365541 -0.177276 -0.169623 -0.125388 0.312171 0.286235 0.271358 0.274647 0.270695 0.264073 0.264936 0.00000 1.12472776e+00 -1.42986070e+00 -2.44373468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8588 -3.6343 -0.6211 4.6655 -144.1477 -141.6239 -120.8033 -0.4987 -5.0316 -1.6568 -8.6227 -6.0989 14.7216 -0.4987 -5.0316 -1.6568 -98.4728 -31.3368 7.4048 -39.1476 56.7599 -24.1237 -18.7173 13.6618 4.6544 -17.1914 -10264.8991 -2276.8748 -436.2112 442.3251 -268.8461 511.9190 80.6802 -106.1635 59.5295 -2056.2542 -1601.2957 -414.3534 17.2006 -45.7183 122.9698 0 -1538.1843067 3.589E-9 7.872E-5 -6.4107846,-4.5343993,10.9451839,-0.3707954,-3.7409003,-1.2317791 C01 [X(C13H7Cl1F3N1O3)] 1.1247278 -1.4298607 -0.2443735 @ -0.000042830 0.000014961 0.000011517 -0.000070085 0.000189009 0.000005410 0.000088103 -0.000018833 0.000026125 -0.000120365 0.000047721 -0.000149583 0.000013799 0.000024064 -0.000001389 0.000019286 -0.000043990 -0.000000148 0.000001043 -0.000005811 0.000010769 0.000005756 0.000134213 -0.000018701 0.000048317 -0.000142610 -0.000008604 0.000094916 -0.000211442 0.000353266 -0.000142015 -0.000079780 -0.000024010 0.000083973 0.000140462 -0.000112117 0.000068921 0.000094630 -0.000011656 -0.000157755 0.000074556 -0.000118371 0.000056128 -0.000135997 -0.000115223 -0.000015689 0.000019597 -0.000066360 0.000051537 -0.000037383 0.000051942 -0.000031248 0.000010071 0.000013178 -0.000080429 0.000024738 0.000018424 0.000010053 -0.000018050 0.000033855 0.000090691 -0.000020886 -0.000044877 0.000001006 -0.000014956 0.000067242 -0.000007041 -0.000010842 0.000009850 0.000035200 -0.000018258 0.000085989 -0.000012388 0.000003759 -0.000005149 0.000007367 -0.000011144 -0.000005293 0.000004351 -0.000001699 0.000000266 -0.000000600 -0.000006100 -0.000006352 310.5922095999998 AuxInfo=1/0/N:14,19,20,17,18,13,12,10,21,16,11,9,15,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s5;;s8s9;s10s11;s9;s10s13;s2s3s4s10;s5;s16;s16;s17;s18;s1s19s20;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000067581 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7ClF3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.5922095999998 0 1 AuxInfo=1/0/N:14,19,20,17,18,13,12,10,21,16,11,9,15,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s5;;s8s9;s10s11;s9;s10s13;s2s3s4s10;s5;s16;s16;s17;s18;s1s19s20;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23733.inp" -scrdir="/scratch/" chk=000067581-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067581 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 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000084 0.082238 0.030952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.317228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.1259775427 232 544 232 80 80 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.5922095999998 AuxInfo=1/0/N:14,19,20,17,18,13,12,10,21,16,11,9,15,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s5;;s8s9;s10s11;s9;s10s13;s2s3s4s10;s5;s16;s16;s17;s18;s1s19s20;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.859354 0.000000 10.861761 2.262377 0.000000 11.683931 2.275526 2.266002 0.000000 6.024363 6.396511 6.403027 6.398892 0.000000 9.967293 6.245789 5.936029 4.864013 4.025243 0.000000 8.116940 7.140856 6.572492 6.231326 2.737544 2.283295 0.000000 8.737769 6.078036 5.677100 5.063357 2.865724 1.292767 1.285985 0.000000 6.919124 5.054140 5.031259 5.071545 1.388972 3.621808 2.933733 2.542606 0.000000 9.259078 2.423128 2.433897 2.426042 4.219821 4.180236 4.747892 3.766281 2.836479 0.000000 8.242263 4.797992 4.559318 4.201972 2.410322 2.367677 2.383577 1.484483 1.423305 2.432071 0.000000 9.319387 3.645501 3.357702 2.801682 3.706725 2.791086 3.559642 2.466495 2.464673 1.406490 1.407787 0.000000 6.859320 4.234447 4.452548 4.855626 2.469363 4.776687 4.312302 3.823401 1.419264 2.446421 2.444340 2.829462 0.000000 8.108806 2.866549 3.195384 3.711924 3.736550 4.999140 5.048161 4.294688 2.449635 1.417823 2.811667 2.446639 1.403387 0.000000 10.580603 1.417791 1.425505 1.409951 5.720664 5.144834 6.036854 4.986182 4.336711 1.500854 3.810854 2.522925 3.814019 2.522139 0.000000 4.602761 7.178327 7.188063 7.496972 1.425788 5.425354 3.871897 4.225356 2.455519 5.165819 3.711234 4.908567 2.960663 4.357188 6.637176 0.000000 4.105208 7.358869 7.072204 7.793863 2.478039 6.188241 4.473322 4.913705 3.058792 5.411791 4.288432 5.329394 3.226264 4.499342 6.791252 1.412004 0.000000 4.105588 8.159459 8.419463 8.567797 2.408359 6.247721 4.765822 5.159315 3.588136 6.281622 4.793795 6.017516 4.036135 5.427725 7.748304 1.408990 2.464081 0.000000 2.790033 8.480662 8.232766 9.099155 3.752196 7.561607 5.750644 6.287050 4.429217 6.694592 5.695165 6.714111 4.423829 5.657199 8.022639 2.433360 1.411762 2.838397 0.000000 2.791693 9.187471 9.417819 9.772532 3.707683 7.610219 5.979821 6.480669 4.811889 7.417976 6.085890 7.273963 5.048192 6.423558 8.850179 2.433423 2.841168 1.412046 2.463762 0.000000 1.819312 9.309282 9.313511 9.986890 4.205491 8.163299 6.378743 6.939437 5.126242 7.573213 6.439519 7.549489 5.183975 6.498596 8.948885 2.783458 2.432827 2.431220 1.409629 1.409393 0.000000 10.314258 3.992569 3.534123 2.484913 4.565017 2.473257 3.810244 2.635332 3.444377 2.187310 2.159251 1.093389 3.922423 3.448327 2.762587 5.845588 6.292171 6.926675 7.692344 8.220649 8.531551 0.000000 6.006931 4.893913 5.245150 5.822738 2.725112 5.733109 5.022772 4.712526 2.175879 3.437620 3.435887 3.922126 1.093119 2.168904 4.689695 2.674979 2.804109 3.583650 3.761737 4.377936 4.428050 5.014840 0.000000 8.322427 2.587514 3.223734 4.063430 4.627768 6.065191 6.122768 5.388742 3.439090 2.181155 3.905787 3.436644 2.165795 1.094192 2.728833 5.031269 5.030272 6.021811 6.016013 6.870541 6.845816 4.354808 2.494938 0.000000 4.967355 6.861642 6.293691 7.197957 2.735929 5.908158 4.251293 4.632086 2.892863 4.879221 3.936450 4.827320 3.003863 4.076999 6.181110 2.185132 1.094242 3.454495 2.177473 3.935013 3.427858 5.754954 2.821758 4.627543 0.000000 4.978797 8.283266 8.722975 8.588758 2.604689 6.000868 4.768875 5.065535 3.797103 6.439582 4.837564 6.068334 4.383015 5.712336 7.899842 2.169311 3.446300 1.093309 3.931415 2.187276 3.432312 6.902085 4.072177 6.361886 4.346077 0.000000 2.919562 8.864149 8.435025 9.538537 4.649675 8.280530 6.433986 6.991540 5.159138 7.168404 6.363540 7.277684 5.027021 6.121430 8.401657 3.429896 2.179266 3.931649 1.093371 3.451047 2.178556 8.244058 4.368044 6.378183 2.513854 5.024647 0.000000 2.923093 10.026541 10.392895 10.646909 4.585961 8.359404 6.794867 7.297679 5.730828 8.328265 6.972019 8.170822 5.972671 7.332270 9.755659 3.429670 3.934418 2.180537 3.451352 1.093320 2.178708 9.098512 5.281215 7.749260 5.028176 2.531189 4.349200 0.000000 C13H7ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.5922095999998 AuxInfo=1/0/N:14,19,20,17,18,13,12,10,21,16,11,9,15,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s5;;s8s9;s10s11;s9;s10s13;s2s3s4s10;s5;s16;s16;s17;s18;s1s19s20;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5048149 0.1146635 0.0986210 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= 10440 NPrTT= 54417 LenC2= 8509 LenP2D= 27599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1537.73224031543 -1537.88711275103 -0.154872435598 -1538.13358595063 -0.246473199606 -1538.15493060991 -0.021344659274 -1538.17348212491 -0.018551515003 -1538.17820646488 -0.004724339974 -1538.18391844273 -0.005711977850 -1538.18423108168 -0.000312638949 -1538.18425185866 -0.000020776980 -1538.18425593964 -0.000004080980 -1538.18435399501 -0.000098055370 -1538.18435416773 -0.000000172723 -1538.18435419883 -0.000000031101 -1538.18435444055 -0.000000241717 -1538.18435445298 -0.000000012427 -1538.18435445852 -0.000000005541 -1538.18435445898 -0.000000000464 -1538.18435445898 0.000000000006 -1538.18435445895 0.000000000027 -1538.18435446 19 1.532160919784e+03 -6.999266654595e+03 2.240795402810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778160. IVT= 183702 IEndB= 183702 NGot= 4160749568 MDV= 3795295961 LenX= 3795295961 LenY= 3795241696 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603128. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 6.46D+02 1.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 9.69D+02 1.35D+01. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 1.82D+00 2.22D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 3.67D-03 7.61D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 1.41D-06 1.05D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 1.54D-10 1.12D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 3.95D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.074 -15.679 159.631 -2.483 -8.631 106.495 509.489 -36.340 327.037 14.472 -28.270 215.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1482.300S Thu Jun 1 21:05:04 2017 -100.72275 -24.32273 -24.31978 -24.31400 -18.85184 -18.81772 -18.81587 -14.22943 -10.17113 -10.03681 -10.00834 -10.00524 -9.99306 -9.97767 -9.97256 -9.97133 -9.96394 -9.95221 -9.95189 -9.95087 -9.94897 -9.20173 -7.02762 -7.01371 -7.01332 -1.20415 -1.13109 -1.12715 -1.12211 -1.03862 -0.97110 -0.85394 -0.83676 -0.79295 -0.77802 -0.75509 -0.72414 -0.70700 -0.67721 -0.66108 -0.61789 -0.60311 -0.58565 -0.57215 -0.54091 -0.53745 -0.53045 -0.52739 -0.49579 -0.48792 -0.47514 -0.47437 -0.46459 -0.45248 -0.44579 -0.43846 -0.42744 -0.42120 -0.40812 -0.40446 -0.40207 -0.39628 -0.38357 -0.37879 -0.37472 -0.37266 -0.36343 -0.35975 -0.35806 -0.35162 -0.34052 -0.30744 -0.29358 -0.28804 -0.28229 -0.27104 -0.26943 -0.26666 -0.24982 -0.23385 -0.15208 -0.10314 -0.08821 -0.07756 -0.07098 -0.03404 0.00338 0.01728 0.01921 0.02930 0.04936 0.05842 0.08163 0.08474 0.08564 0.10826 0.11563 0.11885 0.12760 0.13067 0.13460 0.14165 0.15126 0.17515 0.18190 0.18731 0.19384 0.20722 0.21331 0.22332 0.23434 0.24681 0.25615 0.26193 0.27073 0.27541 0.28258 0.28513 0.29492 0.30377 0.30501 0.31694 0.31980 0.32560 0.33511 0.33818 0.34063 0.34868 0.35562 0.35911 0.36457 0.36888 0.37665 0.37877 0.39010 0.39208 0.39837 0.41067 0.42500 0.42599 0.43364 0.46322 0.47503 0.47704 0.49346 0.50240 0.52027 0.52790 0.54781 0.56533 0.57140 0.58082 0.59243 0.60117 0.60754 0.61360 0.62874 0.63706 0.66311 0.66646 0.67478 0.69892 0.70963 0.72625 0.73984 0.75216 0.76111 0.76643 0.77696 0.79510 0.80913 0.84457 0.84821 0.86294 0.87559 0.89702 0.91104 0.92460 0.93196 0.93237 0.95272 0.95654 0.97976 0.99859 1.01639 1.03018 1.04532 1.06768 1.07933 1.08377 1.12390 1.15018 1.15393 1.17344 1.18353 1.22297 1.28440 1.30670 1.34984 1.41385 1.42362 1.54676 1.69173 1.77426 1.79163 1.83698 2.16279 5.85583 5.88657 5.89045 8.78445 22.17619 22.24807 22.37369 22.46051 22.49617 22.53299 22.54031 22.57963 22.60960 22.63747 22.67083 22.72604 22.73016 31.31652 41.43539 41.51661 41.54215 52.89213 52.91660 53.04387 217.68579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl F F F O O O N C C C C C C C C C C C C C H H H H H H H -0.036482 -0.163101 -0.161884 -0.156978 -0.263850 -0.189502 -0.164717 0.011316 0.245390 0.320450 0.261987 -0.464383 -0.309517 -0.325154 0.266434 0.362958 -0.339424 -0.365520 -0.177182 -0.169705 -0.125333 0.312165 0.286230 0.271354 0.274708 0.270718 0.264048 0.264975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F F O O O N C C C C C C C C C C C C C -0.036482 -0.163101 -0.161884 -0.156978 -0.263850 -0.189502 -0.164717 0.011316 0.245390 0.320450 0.261987 -0.152219 -0.023287 -0.053800 0.266434 0.362958 -0.064715 -0.094802 0.086866 0.095269 -0.125333 0.00000 1.24716808e+00 -1.28976831e+00 -3.88224102e-01 2.74073837e+02 -1.56794113e+01 1.59630557e+02 -2.48331974e+00 -8.63129369e+00 1.06495442e+02 -4.9106 -0.0021 -0.0016 -0.0016 0.3241 5.0101 14.6262 18.0080 32.3054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3680 17.8420 32.3001 38.1015 45.3488 85.3947 110.3911 126.4170 136.6482 170.1278 213.0360 232.3383 265.2844 283.8201 319.7230 344.7426 362.6360 379.5686 392.5102 411.3551 412.8161 436.6844 470.4981 489.8933 507.5169 545.5320 597.0610 604.1487 619.6096 638.4376 657.9790 682.0868 696.3134 704.4185 736.7920 757.8795 812.4784 816.7824 828.9400 841.4981 873.9462 930.3423 943.6312 958.5115 972.9498 987.1888 996.4179 1030.0047 1041.0130 1067.4049 1069.3311 1102.8434 1154.3852 1166.1656 1182.4789 1207.9114 1246.9143 1255.2102 1284.6470 1295.1623 1365.6274 1372.0176 1386.8477 1397.5078 1423.4318 1465.1745 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