Gaussian 09 GINC-KIMIK2065 CBGUSER 000139435 EM64L-G09RevD.01 12-Jul-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 211.64639999999991 0 1 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/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/rA:23ClSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s1s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29862.inp" -scrdir="/scratch/" chk=000139435.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 11 3 4 5 6 7 8 9 15 10 16 12 17 13 18 11 19 11 20 14 21 14 22 23 1.7208 1.7868 1.7823 1.3925 1.3927 1.3949 1.395 1.3949 1.087 1.3948 1.0871 1.3949 1.0872 1.3948 1.0872 1.3949 1.087 1.395 1.0871 1.3947 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 5 2 2 7 3 3 9 3 3 10 4 4 12 4 4 13 5 5 11 6 6 11 1 1 9 7 7 14 8 8 14 12 12 13 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 6 6 7 8 8 9 15 15 10 16 16 12 17 17 13 18 18 11 19 19 11 20 20 9 10 10 14 21 21 14 22 22 13 23 23 101.2651 119.8365 119.8329 120.3306 119.9999 120.0076 119.9925 119.8325 121.4411 118.7253 119.8353 121.156 119.0087 120.0036 121.3243 118.671 119.9987 121.0427 118.9586 120.0079 119.1989 120.7931 120.0007 119.1993 120.8 120.0052 120.0018 119.993 120.0009 120.0057 119.9934 120.0022 120.0108 119.987 120.0021 119.9981 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 2 2 6 6 2 2 5 5 2 2 8 8 2 2 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 6 7 8 9 15 9 15 10 16 10 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 14 21 14 21 14 22 14 22 1 10 1 10 1 9 1 9 13 23 13 23 12 23 12 23 59.9914 -119.9847 60.0031 -120.0175 -179.9772 0.4181 -0.0013 -179.606 179.9912 0.0233 0.0153 -179.9526 179.9902 0.3914 0.0108 -179.5881 -179.9908 0.0611 -0.0114 -179.9594 -0.0096 -179.9103 179.6058 -0.2949 -0.0184 -179.9941 179.9502 -0.0255 -0.0045 -179.9137 179.6049 -0.3043 0.0057 -179.9885 179.9548 -0.0394 -179.9716 0.0065 -0.0725 179.9055 179.9856 0.0076 -0.0391 179.9829 -0.0012 -179.9879 179.908 -0.0787 0.0006 179.9874 179.9948 -0.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30209 LenC2= 5459 LenP2D= 17984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.30D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00911 0.01917 0.01972 0.02047 0.02128 0.02147 0.02155 0.02156 0.02156 0.02157 0.02157 0.02159 0.02162 0.02165 0.02169 0.02182 0.02198 0.02281 0.02455 0.12592 0.15758 0.15889 0.15978 0.15993 0.16000 0.16003 0.16013 0.16075 0.16603 0.19714 0.21936 0.22015 0.22106 0.23027 0.23556 0.24127 0.25019 0.26161 0.27226 0.29840 0.30544 0.35031 0.35143 0.35153 0.35166 0.35179 0.35246 0.35272 0.35274 0.35468 0.42022 0.42315 0.42409 0.42747 0.45459 0.46301 0.46408 0.46503 0.46544 0.46565 0.46900 0.51039 RFO step: Lambda=-9.39782451D-09. 1 2 3 0.00300259 0.00000478 0.00000000 0.00000199 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.44937 3.48553 3.48994 2.67306 2.67686 2.67454 2.67151 2.66997 2.06792 2.66994 2.06948 2.66987 2.06909 2.67465 2.06878 2.66137 2.06701 2.66101 2.06672 2.67568 2.07025 2.67123 2.07012 2.07023 1.78860 2.14437 2.04340 2.09440 2.10846 2.06897 2.10389 2.09598 2.10179 2.08541 2.09848 2.09916 2.08551 2.08634 2.09285 2.10399 2.08715 2.09083 2.10519 2.07821 2.10102 2.10392 2.07500 2.10246 2.10568 2.07970 2.07928 2.12421 2.09909 2.08687 2.09715 2.09786 2.08724 2.09806 2.09188 2.09518 2.09613 0.47678 -2.71344 1.09366 -2.11318 3.10012 -0.04397 0.00852 -3.13557 -3.09050 0.05901 0.00393 -3.12974 3.08822 -0.05304 0.01319 -3.12808 -3.07502 0.07264 0.00150 -3.13402 -0.01380 3.13788 3.13027 -0.00124 -0.01078 -3.14144 3.12295 -0.00771 -0.01774 3.13737 3.12353 -0.00456 -0.01174 3.13826 3.12374 -0.00945 -3.13768 0.00687 -0.00619 3.13836 -3.13324 0.00540 -0.00260 3.13604 0.00762 -3.13199 3.13562 -0.00399 0.00722 -3.13636 3.14035 -0.00323 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00016 0.00014 0.00001 0.00024 -0.00022 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00006 -0.00006 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00324 0.00301 -0.00406 -0.00410 -0.00021 -0.00021 0.00003 0.00002 0.00025 0.00026 0.00002 0.00003 -0.00006 -0.00006 0.00000 -0.00001 0.00008 0.00009 0.00004 0.00006 -0.00006 0.00001 -0.00005 0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00006 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00010 -0.00003 0.00009 0.00013 0.00009 0.00019 0.00002 0.00012 -0.00005 -0.00021 0.00001 -0.00014 0.00000 0.00003 -0.00004 -0.00001 0.00004 -0.00001 0.00008 0.00003 -0.00002 0.00004 -0.00012 -0.00005 -0.00005 -0.00003 0.00011 0.00012 -0.00001 0.00006 -0.00004 0.00003 -0.00007 0.00000 -0.00002 0.00005 -0.00007 -0.00001 -0.00013 -0.00007 0.00011 0.00004 0.00009 0.00003 0.00002 -0.00002 -0.00005 -0.00009 0.00002 0.00007 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 0.00004 -0.00003 0.00005 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00014 0.00014 -0.00001 0.00018 -0.00014 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00002 -0.00005 0.00003 0.00002 0.00314 0.00298 -0.00397 -0.00398 -0.00011 -0.00002 0.00005 0.00014 0.00020 0.00005 0.00003 -0.00011 -0.00005 -0.00003 -0.00005 -0.00002 0.00012 0.00008 0.00013 0.00009 -0.00008 0.00004 -0.00017 -0.00005 -0.00008 -0.00004 0.00006 0.00011 -0.00005 0.00005 -0.00008 0.00003 -0.00011 -0.00001 -0.00007 0.00003 -0.00004 0.00003 -0.00016 -0.00009 0.00012 0.00005 0.00008 0.00001 0.00007 -0.00002 -0.00004 -0.00012 0.00001 0.00010 -0.00009 0.00000 3.44933 3.48552 3.48989 2.67310 2.67684 2.67458 2.67152 2.66995 2.06793 2.66996 2.06948 2.66986 2.06911 2.67464 2.06881 2.66141 2.06702 2.66101 2.06673 2.67569 2.07026 2.67125 2.07013 2.07024 1.78863 2.14423 2.04354 2.09439 2.10864 2.06883 2.10386 2.09600 2.10177 2.08541 2.09849 2.09916 2.08552 2.08635 2.09292 2.10391 2.08716 2.09090 2.10511 2.07819 2.10103 2.10392 2.07499 2.10244 2.10570 2.07968 2.07929 2.12421 2.09912 2.08684 2.09715 2.09789 2.08718 2.09808 2.09183 2.09521 2.09615 0.47992 -2.71046 1.08969 -2.11716 3.10001 -0.04399 0.00857 -3.13543 -3.09031 0.05906 0.00396 -3.12985 3.08817 -0.05307 0.01314 -3.12810 -3.07490 0.07273 0.00163 -3.13394 -0.01388 3.13793 3.13010 -0.00128 -0.01086 -3.14148 3.12302 -0.00760 -0.01779 3.13742 3.12345 -0.00453 -0.01185 3.13826 3.12367 -0.00942 -3.13771 0.00690 -0.00635 3.13827 -3.13312 0.00545 -0.00252 3.13605 0.00769 -3.13201 3.13559 -0.00411 0.00723 -3.13626 3.14026 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.009383 0.003003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.600288e-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 R24 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 11 3 4 5 6 7 8 9 15 10 16 12 17 13 18 11 19 11 20 14 21 14 22 23 1.8253 1.8445 1.8468 1.4145 1.4165 1.4153 1.4137 1.4129 1.0943 1.4129 1.0951 1.4128 1.0949 1.4154 1.0948 1.4083 1.0938 1.4081 1.0937 1.4159 1.0955 1.4136 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 5 2 2 7 3 3 9 3 3 10 4 4 12 4 4 13 5 5 11 6 6 11 1 1 9 7 7 14 8 8 14 12 12 13 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 6 6 7 8 8 9 15 15 10 16 16 12 17 17 13 18 18 11 19 19 11 20 20 9 10 10 14 21 21 14 22 22 13 23 23 102.4792 122.8631 117.0781 120.0002 120.8058 118.5431 120.5442 120.0907 120.4239 119.4852 120.2342 120.2731 119.4912 119.5387 119.9114 120.5499 119.585 119.7956 120.6185 119.0724 120.3795 120.5456 118.8885 120.4619 120.6466 119.1578 119.1339 121.7082 120.2687 119.5687 120.1581 120.1986 119.5898 120.2098 119.8558 120.045 120.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 3 3 2 2 6 6 2 2 5 5 2 2 8 8 2 2 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 5 6 7 8 9 15 9 15 10 16 10 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 14 21 14 21 14 22 14 22 1 10 1 10 1 9 1 9 13 23 13 23 12 23 12 27.3175 -155.4684 62.6621 -121.0765 177.624 -2.519 0.4883 -179.6548 -177.0729 3.3812 0.2252 -179.3208 176.9421 -3.0392 0.7556 -179.2257 -176.1855 4.1622 0.0859 -179.5663 -0.7905 179.7874 179.3512 -0.0709 -0.6175 -179.9912 178.932 -0.4416 -1.0163 179.7578 178.9648 -0.261 -0.6724 179.8093 178.9769 -0.5414 -179.7756 0.3938 -0.3545 179.8149 -179.5213 0.3093 -0.1489 179.6817 0.4367 -179.4497 179.658 -0.2284 0.4134 -179.7002 179.9288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.64639999999991 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22405 0.97428 1.01003 1.08751 0.92270 1.78896 1.79685 1.80322 0.22797 0.22761 0.22709 0.75332 0.85065 0.93171 0.64995 0.82654 0.95479 0.74100 1.22741 0.97708 1.00782 1.06908 0.86428 1.78888 1.79670 1.81237 0.21184 0.21129 0.20829 0.58636 0.67780 0.88443 0.21777 0.52698 0.90352 1.17435 0.81400 0.74422 0.58451 0.86128 0.85434 0.89929 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0.22699 0.51980 0.24350 0.51979 0.24333 0.51999 0.24319 -1.3882 -1.1095 0.1267 1.7816 -94.6359 -97.8295 -87.8310 7.0434 4.8752 1.3069 -1.2037 -4.3974 5.6011 7.0434 4.8752 1.3069 -131.1144 -17.6289 3.7187 -31.7185 -10.0438 -2.8107 -26.8870 -5.9606 5.3117 16.4240 -4693.7730 -879.0288 -450.2975 284.9683 106.4010 170.8902 2.5559 6.7341 3.9525 -897.1137 -805.0532 -209.8681 2.9611 -11.6555 57.9161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.64639999999991 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/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/rA:23ClSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s1s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473515 0.000000 4.631803 1.844462 0.000000 7.178624 1.846795 2.878336 0.000000 4.111951 2.869567 1.414523 3.150046 0.000000 4.110193 2.790571 1.416535 4.162049 2.451771 0.000000 7.197786 2.844456 3.395903 1.415305 3.464475 4.564969 0.000000 8.135156 2.811442 3.952933 1.413702 4.023505 5.288532 2.456682 0.000000 2.796460 4.175810 2.449728 4.533479 1.412888 2.831198 4.658852 5.390061 0.000000 2.795969 4.122847 2.453225 5.292350 2.835240 1.412872 5.535671 6.393790 2.459863 0.000000 1.825330 4.648550 2.806477 5.419774 2.431753 2.429277 5.552390 6.414048 1.408335 1.408145 0.000000 8.163278 4.155753 4.700663 2.443529 4.502294 5.916880 1.412835 2.830367 5.590997 6.792455 6.632084 0.000000 9.010334 4.135367 5.123644 2.444903 4.955428 6.495987 2.831775 1.415363 6.224216 7.514487 7.377375 2.448608 0.000000 9.022597 4.669372 5.431200 2.824391 5.157142 6.762807 2.453077 2.452363 6.311668 7.688135 7.473109 1.415911 1.413555 0.000000 4.967999 3.031140 2.183132 2.699089 1.094298 3.446226 3.027476 3.315555 2.171576 3.929506 3.422712 3.827667 4.071956 4.289957 0.000000 4.968151 2.894239 2.184018 4.514511 3.445649 1.095122 4.976885 5.646940 3.926240 2.172304 3.421650 6.380824 6.918297 7.232084 4.354475 0.000000 6.696661 2.976812 3.183889 2.178858 3.389247 4.106742 1.094918 3.446012 4.414383 4.997397 5.105112 2.183467 3.926614 3.448073 3.262807 4.482488 0.000000 8.368961 2.920007 4.160419 2.176033 4.333336 5.422500 3.445336 1.094753 5.685216 6.554362 6.643414 3.925028 2.186341 3.447529 3.710438 5.713661 4.344932 0.000000 2.927117 5.049592 3.443129 5.113857 2.180785 3.924998 5.137141 5.817073 1.093816 3.448625 2.178448 5.846026 6.464286 6.476074 2.504687 5.020027 4.983813 6.149472 0.000000 2.928149 4.970901 3.446671 6.269750 3.928889 2.181521 6.492155 7.398330 3.449200 1.093662 2.179222 7.773312 8.549993 8.715689 5.023147 2.506470 5.872474 7.524998 4.349328 0.000000 8.431676 5.017355 5.373925 3.435055 5.112691 6.480890 2.173447 3.925891 6.033386 7.241466 7.025870 1.095531 3.442609 2.182561 4.512712 6.956323 2.510000 5.020543 6.213160 8.178292 0.000000 9.841261 4.986258 6.019085 3.436001 5.805872 7.398426 3.927229 2.175890 7.044974 8.410615 8.236935 3.443272 1.095463 2.180937 4.873447 7.814307 5.022047 2.513904 7.214780 9.452644 4.350937 0.000000 9.863556 5.764661 6.482316 3.919910 6.112211 7.813411 3.444773 3.445075 7.184232 8.686946 8.391092 2.181337 2.179798 1.095519 5.197425 8.305235 4.353055 4.354060 7.236045 9.719698 2.514799 2.514160 0.000000 1.2844128 0.2373800 0.2150245 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 6105 NPrTT= 30209 LenC2= 5388 LenP2D= 17676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1319.73094773031 -1319.79472119196 -0.063773461643 -1319.96290248994 -0.168181297984 -1319.96227390104 0.000628588899 -1319.97444910212 -0.012175201082 -1319.97492685297 -0.000477750844 -1319.97493509763 -0.000008244667 -1319.97494305915 -0.000007961515 -1319.97524894690 -0.000305887753 -1319.97524940205 -0.000000455151 -1319.97524911584 0.000000286210 -1319.97524975218 -0.000000636339 -1319.97524976696 -0.000000014783 -1319.97524976731 -0.000000000348 -1319.97524976739 -0.000000000073 -1319.97524976738 0.000000000008 -1319.97524977 16 1.316119832046e+03 -5.045996635116e+03 1.442819885252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46157431e-01 -4.36515105e-01 4.98310464e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038279229 -0.025191823 0.000573691 -0.002457706 0.038936513 -0.002713640 -0.003619541 -0.001654738 0.001597141 -0.002006462 -0.007162340 -0.000527746 0.000473034 -0.006380537 -0.009430859 0.003245723 0.006422760 0.007810131 0.004329428 -0.003628728 0.012694250 -0.003492149 0.007546256 -0.011830272 -0.000808770 -0.008616894 -0.010102986 0.009458029 0.003180100 0.008926639 -0.023977857 0.016279989 0.000703572 0.000611708 -0.006051370 0.007738223 -0.008774007 -0.001834554 -0.005421595 -0.010167428 -0.009853393 -0.000030498 -0.004849272 0.000635975 -0.002530852 -0.002841778 0.003425941 0.002961190 0.005304058 0.002808758 0.002366116 0.002812734 0.004395820 -0.003618817 0.002412587 -0.004061465 -0.003125609 0.004596635 -0.000528611 0.003088883 0.000310725 -0.003595148 0.005388003 -0.004133035 -0.000270817 -0.004916410 -0.004705884 -0.004801693 0.000401447 0.038936513 0.009543899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.98916168107 -1319.98922081421 -0.000059133135 -1319.98922089813 -0.000000083918 -1319.98922102703 -0.000000128908 -1319.98922110563 -0.000000078598 -1319.98922110852 -0.000000002889 -1319.98922110857 -0.000000000051 -1319.98922110865 -0.000000000080 -1319.98922110863 0.000000000020 -1319.98922111 9 1.315151619625e+03 -4.997484067112e+03 1.419103750289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -100.703460 -88.100304 -9.969933 -9.951383 -9.949846 -9.927390 -9.926981 -9.925788 -9.924398 -9.923417 -9.923368 -9.922328 -9.922258 -9.921504 -9.182473 -7.701649 -7.008225 -6.994496 -6.994192 -5.725108 -5.719754 -5.710705 -0.815269 -0.796811 -0.771215 -0.726879 -0.696918 -0.690723 -0.682136 -0.631773 -0.571392 -0.561258 -0.551482 -0.531610 -0.480710 -0.459385 -0.432958 -0.422328 -0.417404 -0.413186 -0.395269 -0.389680 -0.389110 -0.361105 -0.354718 -0.342663 -0.329609 -0.320923 -0.318119 -0.303859 -0.292910 -0.269691 -0.253599 -0.245633 -0.240796 -0.237299 -0.193320 -0.061884 -0.059129 -0.051402 -0.048085 -0.015885 0.010247 0.024709 0.079640 0.088017 0.104665 0.109092 0.121315 0.128324 0.134971 0.139354 0.141533 0.145982 0.155353 0.191262 0.193995 0.200549 0.206094 0.229875 0.250867 0.256512 0.266086 0.278414 0.291108 0.296361 0.303531 0.311158 0.322922 0.326604 0.330966 0.342484 0.349092 0.352583 0.355172 0.363943 0.368317 0.372650 0.383032 0.390347 0.397076 0.401050 0.405082 0.408974 0.416875 0.418907 0.438879 0.439981 0.444181 0.455057 0.485960 0.503162 0.514191 0.521365 0.549852 0.589987 0.590322 0.601135 0.601554 0.608071 0.624462 0.647274 0.654472 0.684350 0.691915 0.707013 0.717832 0.748409 0.776278 0.792782 0.812317 0.855657 0.894085 0.902976 0.920981 0.936766 0.953516 0.972745 0.984986 1.011766 1.017464 1.026314 1.086632 1.106275 1.144866 1.161296 1.221717 1.232032 1.291453 1.320722 1.448755 1.469409 5.134669 5.149633 5.253707 5.874304 5.905130 5.909168 7.483875 8.799002 22.252267 22.291558 22.503821 22.515894 22.537882 22.552594 22.614020 22.622778 22.645962 22.669590 22.756050 22.759192 191.747782 217.699035 137.016906 121.095991 15.956764 15.956124 15.956035 15.955077 15.955048 15.955297 15.955089 15.954568 15.955758 15.956215 15.956040 15.956346 21.398081 18.392404 20.479092 20.497547 20.497534 17.451991 17.460554 17.472759 1.796338 1.591636 2.210803 1.994832 1.621506 1.616287 1.884502 2.135398 1.472220 1.472004 1.602792 1.537499 1.099874 1.455827 1.398499 1.465366 1.370775 1.338891 1.179555 1.456313 1.354385 1.383808 1.328353 1.177531 1.374301 1.535238 1.461319 1.645716 1.758723 2.377730 1.607892 1.153185 1.151450 1.526073 1.807963 1.431978 1.377917 1.527147 1.513851 2.630479 2.056922 2.400889 1.677925 1.707002 1.295978 1.369951 1.173058 1.179265 1.203140 1.271863 1.284744 1.334578 1.513597 1.138669 1.156331 0.988072 0.926288 1.245861 1.311375 1.306738 1.294095 1.360390 1.508339 1.301614 1.390923 1.316017 1.437488 1.426491 1.625197 1.817881 1.512524 1.617516 1.694794 1.593606 1.595486 1.481711 1.681154 1.630008 1.920527 2.024979 2.023935 1.907839 2.213087 1.949199 2.232345 1.788030 1.626344 2.145704 1.884342 2.416997 2.513506 2.115362 2.328985 2.444124 2.231427 3.209542 2.583022 2.943546 2.721417 1.945145 2.137770 2.962981 2.800114 2.588767 2.679812 2.678018 2.745016 2.785860 2.628653 2.695888 2.825141 2.910293 2.854176 3.047270 2.960920 3.114990 2.970700 3.089939 3.078624 3.080015 3.440671 2.754667 2.597107 2.603522 2.797064 2.658551 2.672381 2.693978 3.001089 2.904012 13.853536 13.867217 13.877411 16.519362 16.515291 16.580928 29.803090 34.853764 57.407623 57.406143 57.406146 57.406319 57.406581 57.407876 57.393989 57.392936 57.394279 57.395755 57.381195 57.382547 495.315797 561.909511 1.315151619625D+03 PT1723.400S 2017-07-12T06:05:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S C C C C C C C C C C C C H H H H H H H H H -0.001039 0.287094 -0.230805 -0.215576 -0.161323 -0.258231 -0.192379 -0.281054 -0.188732 -0.185068 -0.167327 -0.218632 -0.212790 -0.238103 0.259932 0.264945 0.253827 0.260173 0.257142 0.257539 0.236702 0.236881 0.236827 0.00000 -9.92739 -9.92698 -9.92579 -9.92440 -9.92342 -9.92337 -9.92233 -9.92226 -9.92150 -9.18247 -7.70165 -7.00823 -6.99450 -6.99419 -5.72511 -5.71975 -5.71071 -0.81527 -0.79681 -0.77122 -0.72688 -0.69692 -0.69072 -0.68214 -0.63177 -0.57139 -0.56126 -0.55148 -0.53161 -0.48071 -0.45938 -0.43296 -0.42233 -0.41740 -0.41319 -0.39527 -0.38968 -0.38911 -0.36111 -0.35472 -0.34266 -0.32961 -0.32092 -0.31812 -0.30386 -0.29291 -0.26969 -0.25360 -0.24563 -0.24080 -0.23730 -0.19332 -0.06188 -0.05913 -0.05140 -0.04809 -0.01588 0.01025 0.02471 0.07964 0.08802 0.10466 0.10909 0.12131 0.12832 0.13497 0.13935 0.14153 0.14598 0.15535 0.19126 0.19399 0.20055 0.20609 0.22987 0.25087 0.25651 0.26609 0.27841 0.29111 0.29636 0.30353 0.31116 0.32292 0.32660 0.33097 0.34248 0.34909 0.35258 0.35517 0.36394 0.36832 0.37265 0.38303 0.39035 0.39708 0.40105 0.40508 0.40897 0.41688 0.41891 0.43888 0.43998 0.44418 0.45506 0.48596 0.50316 0.51419 0.52136 0.54985 0.58999 0.59032 0.60114 0.60155 0.60807 0.62446 0.64727 0.65447 0.68435 0.69192 0.70701 0.71783 0.74841 0.77628 0.79278 0.81232 0.85566 0.89408 0.90298 0.92098 0.93677 0.95352 0.97275 0.98499 1.01177 1.01746 1.02631 1.08663 1.10628 1.14487 1.16130 1.22172 1.23203 1.29145 1.32072 1.44876 1.46941 5.13467 5.14963 5.25371 5.87430 5.90513 5.90917 7.48387 8.79900 22.25227 22.29156 22.50382 22.51589 22.53788 22.55259 22.61402 22.62278 22.64596 22.66959 22.75605 22.75919 191.74778 217.69904 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 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 -100.70346 -88.10030 -9.96993 -9.95138 -9.94985 -9.92739 -9.92698 -9.92579 -9.92440 -9.92342 -9.92337 -9.92233 -9.92226 -9.92150 -9.18247 -7.70165 -7.00823 -6.99450 -6.99419 -5.72511 -5.71975 -5.71071 -0.81527 -0.79681 -0.77122 -0.72688 -0.69692 -0.69072 -0.68214 -0.63177 -0.57139 -0.56126 -0.55148 -0.53161 -0.48071 -0.45938 -0.43296 -0.42233 -0.41740 -0.41319 -0.39527 -0.38968 -0.38911 -0.36111 -0.35472 -0.34266 -0.32961 -0.32092 -0.31812 -0.30386 -0.29291 -0.26969 -0.25360 -0.24563 -0.24080 -0.23730 -0.19332 -0.06188 -0.05913 -0.05140 -0.04809 -0.01588 0.01025 0.02471 0.07964 0.08802 0.10466 0.10909 0.12131 0.12832 0.13497 0.13935 0.14153 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0.26246 0.21089 -0.31040 -0.46205 0.22555 0.13414 -0.37404 -0.50225 -0.32673 0.28833 -0.06371 -1.12492 -0.49430 0.26490 -0.10969 -0.38412 0.49011 0.68867 0.25668 -0.77478 -2.33807 0.24617 -0.43754 0.03121 3.39568 0.30986 -0.31195 -0.20173 -2.29991 0.03133 0.03108 0.02631 -0.00016 -0.00808 -0.00439 -0.07684 0.00255 -0.04013 -0.08732 0.06632 0.12075 -0.00598 -0.00868 -0.00836 0.00807 0.00265 0.00003 -0.04405 0.00096 -0.01432 0.00025 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97454 1.01050 1.08726 0.92886 1.78669 1.79833 1.80253 0.22856 0.22781 0.22775 0.71890 0.86544 0.91600 0.65887 0.88519 0.97626 0.74105 1.22734 0.97807 1.00719 1.07883 0.86087 1.78809 1.79599 1.81134 0.21208 0.21143 0.20879 0.57328 0.66700 0.86605 0.27158 0.54439 0.91647 1.17446 0.81403 0.74574 0.61873 0.85153 0.87581 0.83597 0.02829 0.05541 0.19640 1.17445 0.81402 0.74489 0.60125 0.83802 0.83858 0.88668 0.12258 0.07754 0.10736 1.17438 0.81409 0.75463 0.51623 0.93058 0.87307 0.80997 0.07989 0.01148 0.18236 1.17438 0.81412 0.75405 0.52930 0.89385 0.89823 0.82070 -0.06257 0.21736 0.20518 1.17441 0.81406 0.75656 0.51795 0.87637 0.85789 0.86971 0.13019 0.01616 0.19638 1.17442 0.81408 0.75651 0.53212 0.85917 0.88069 0.86391 0.02630 0.19419 0.16231 1.17439 0.81409 0.75460 0.51865 0.89247 0.90205 0.81943 -0.05544 0.19636 0.20041 1.17439 0.81411 0.75521 0.51232 0.93378 0.86551 0.81415 0.13067 0.02471 0.17523 1.17450 0.81402 0.75116 0.63419 0.78997 0.87583 0.86780 -0.02598 0.04574 0.17084 1.17443 0.81416 0.75740 0.51835 0.85652 0.87522 0.86913 0.04668 0.16853 0.13555 1.17443 0.81417 0.75759 0.51546 0.86999 0.85808 0.87261 0.14336 0.04500 0.15623 1.17443 0.81418 0.75687 0.53125 0.87450 0.87242 0.85281 0.15712 0.13313 0.06453 0.51212 0.22157 0.51313 0.23563 0.51327 0.22203 0.51323 0.22806 0.51119 0.23170 0.51117 0.23088 0.51494 0.25131 0.51502 0.25146 0.51511 0.25131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S C C C C C C C C C C C C H H H H H H H H H -0.061364 0.240159 -0.196358 -0.205376 -0.146678 -0.244603 -0.209681 -0.263701 -0.217015 -0.200077 -0.098066 -0.215969 -0.206917 -0.231231 0.266316 0.251238 0.264696 0.258703 0.257107 0.257956 0.233752 0.233524 0.233583 0.00000 -9.78152187e-01 -3.02946202e-01 -5.76209639e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4862 -0.7700 -0.0146 2.6028 -95.9139 -93.3060 -93.3899 9.3128 6.2704 0.3016 -1.7106 0.8973 0.8133 9.3128 6.2704 0.3016 -166.1780 -17.8853 -6.3545 -32.9993 1.8102 -7.2963 -37.4607 -6.5039 2.2230 19.1233 -5318.5727 -878.9460 -368.5451 271.8485 169.8214 105.1893 -41.6723 22.9396 -57.4953 -973.5573 -916.7953 -194.9135 -8.5690 2.5489 29.1419 0 -1319.9892211 5.298E-9 8.126E-6 -1.2718095,0.6671237,0.6046859,6.9238279,4.6618657,0.2242049 C01 [X(C12H9Cl1S1)] -0.9781522 -0.3029462 -0.0057621 @ -0.000001872 -0.000008274 -0.000002566 -0.000012689 -0.000002991 0.000014366 0.000007686 -0.000000772 -0.000002233 0.000004558 0.000031288 -0.000013552 0.000003836 -0.000005032 0.000005421 -0.000001925 -0.000016498 0.000015801 -0.000001340 -0.000013919 -0.000000138 0.000007893 -0.000003345 0.000007450 -0.000006897 -0.000002023 -0.000000688 0.000000439 -0.000005300 0.000006851 0.000003381 -0.000004142 -0.000004748 0.000011360 0.000000401 -0.000005394 -0.000004121 0.000009203 -0.000000157 -0.000007528 0.000002246 0.000000857 -0.000000804 0.000005164 -0.000007648 0.000007867 -0.000002232 0.000008758 -0.000001015 -0.000009472 0.000001749 -0.000003517 0.000014659 0.000000995 -0.000001362 0.000001651 -0.000010758 0.000001918 -0.000006360 0.000010118 -0.000005476 -0.000005039 -0.000008275 0.000002986 0.000017171 -0.000004173 -0.000003378 0.000003617 -0.000012035 211.64639999999991 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/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/rA:23ClSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s1s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000139435 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H9ClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.64639999999991 0 1 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/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/rA:23ClSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s1s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25588.inp" -scrdir="/scratch/" chk=000139435-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000056 0.086853 0.034803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.027648e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.2394492478 174 396 174 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.64639999999991 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/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/rA:23ClSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s1s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473515 0.000000 4.631804 1.844462 0.000000 7.178624 1.846796 2.878336 0.000000 4.111951 2.869567 1.414523 3.150047 0.000000 4.110194 2.790570 1.416536 4.162050 2.451772 0.000000 7.197787 2.844456 3.395902 1.415304 3.464475 4.564969 0.000000 8.135156 2.811443 3.952933 1.413702 4.023505 5.288531 2.456683 0.000000 2.796459 4.175810 2.449728 4.533479 1.412888 2.831198 4.658853 5.390061 0.000000 2.795970 4.122846 2.453225 5.292350 2.835241 1.412872 5.535670 6.393790 2.459863 0.000000 1.825331 4.648550 2.806478 5.419775 2.431753 2.429277 5.552390 6.414048 1.408334 1.408145 0.000000 8.163278 4.155753 4.700662 2.443528 4.502294 5.916880 1.412835 2.830367 5.590997 6.792454 6.632084 0.000000 9.010334 4.135367 5.123643 2.444902 4.955428 6.495987 2.831775 1.415362 6.224216 7.514486 7.377374 2.448608 0.000000 9.022597 4.669372 5.431200 2.824391 5.157142 6.762807 2.453076 2.452364 6.311668 7.688134 7.473109 1.415911 1.413556 0.000000 4.967999 3.031141 2.183132 2.699088 1.094299 3.446226 3.027476 3.315555 2.171576 3.929507 3.422712 3.827667 4.071955 4.289956 0.000000 4.968152 2.894239 2.184018 4.514512 3.445649 1.095122 4.976885 5.646941 3.926239 2.172304 3.421649 6.380824 6.918297 7.232084 4.354476 0.000000 6.696661 2.976812 3.183889 2.178858 3.389247 4.106742 1.094918 3.446012 4.414383 4.997396 5.105112 2.183467 3.926614 3.448073 3.262808 4.482488 0.000000 8.368962 2.920008 4.160419 2.176033 4.333336 5.422500 3.445336 1.094753 5.685217 6.554362 6.643414 3.925028 2.186341 3.447530 3.710438 5.713661 4.344933 0.000000 2.927118 5.049591 3.443128 5.113856 2.180784 3.924997 5.137140 5.817072 1.093816 3.448625 2.178448 5.846026 6.464285 6.476073 2.504687 5.020027 4.983812 6.149472 0.000000 2.928149 4.970901 3.446671 6.269750 3.928889 2.181521 6.492155 7.398330 3.449200 1.093662 2.179221 7.773311 8.549993 8.715689 5.023147 2.506470 5.872474 7.524999 4.349328 0.000000 8.431676 5.017355 5.373925 3.435054 5.112692 6.480890 2.173447 3.925891 6.033387 7.241466 7.025871 1.095532 3.442609 2.182561 4.512712 6.956323 2.510001 5.020543 6.213160 8.178293 0.000000 9.841261 4.986259 6.019084 3.436000 5.805872 7.398426 3.927229 2.175890 7.044974 8.410614 8.236934 3.443272 1.095463 2.180938 4.873447 7.814307 5.022047 2.513904 7.214779 9.452644 4.350937 0.000000 9.863556 5.764662 6.482316 3.919910 6.112211 7.813411 3.444773 3.445075 7.184232 8.686946 8.391092 2.181338 2.179798 1.095519 5.197425 8.305235 4.353055 4.354060 7.236044 9.719698 2.514799 2.514160 0.000000 C12H9ClS 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 0 211.64639999999991 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/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/rA:23ClSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s1s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2844126 0.2373800 0.2150245 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= 6105 NPrTT= 30209 LenC2= 5388 LenP2D= 17676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1319.76626321470 -1319.81412760150 -0.047864386800 -1319.97569759331 -0.161569991815 -1319.97589138969 -0.000193796382 -1319.98849312012 -0.012601730425 -1319.98920519242 -0.000712072303 -1319.98921705321 -0.000011860792 -1319.98923107619 -0.000014022979 -1319.98910096210 0.000130114091 -1319.98910138231 -0.000000420209 -1319.98910123335 0.000000148958 -1319.98910162427 -0.000000390913 -1319.98910164384 -0.000000019575 -1319.98910164415 -0.000000000306 -1319.98910164424 -0.000000000096 -1319.98910164425 -0.000000000011 -1319.98910164 16 1.315152253440e+03 -4.997485133083e+03 1.419104328751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594540. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 4.40D+02 7.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 5.49D+01 1.10D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 6.37D-01 1.28D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 6.57D-04 3.50D-03. 56 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 1.53D-07 3.59D-05. 11 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 1.66D-11 4.07D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 2.45D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.133 10.461 136.540 16.549 0.536 96.273 388.037 18.641 287.813 48.000 2.819 185.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1007.900S 2017-07-12T06:09:34.000+02:00 -100.70346 -88.10029 -9.96993 -9.95138 -9.94983 -9.92738 -9.92697 -9.92578 -9.92439 -9.92340 -9.92336 -9.92231 -9.92225 -9.92149 -9.18247 -7.70164 -7.00822 -6.99450 -6.99420 -5.72510 -5.71974 -5.71069 -0.81526 -0.79678 -0.77121 -0.72687 -0.69691 -0.69073 -0.68214 -0.63177 -0.57139 -0.56126 -0.55148 -0.53160 -0.48067 -0.45937 -0.43295 -0.42232 -0.41740 -0.41318 -0.39526 -0.38969 -0.38912 -0.36110 -0.35471 -0.34266 -0.32960 -0.32092 -0.31812 -0.30386 -0.29291 -0.26968 -0.25359 -0.24563 -0.24080 -0.23730 -0.19331 -0.06188 -0.05913 -0.05140 -0.04808 -0.01588 0.01026 0.02472 0.07964 0.08802 0.10469 0.10910 0.12132 0.12833 0.13498 0.13936 0.14154 0.14599 0.15536 0.19128 0.19400 0.20056 0.20609 0.22988 0.25089 0.25654 0.26614 0.27847 0.29111 0.29640 0.30353 0.31117 0.32291 0.32660 0.33097 0.34252 0.34915 0.35260 0.35516 0.36404 0.36836 0.37271 0.38307 0.39043 0.39707 0.40106 0.40509 0.40901 0.41687 0.41894 0.43890 0.43998 0.44418 0.45506 0.48595 0.50318 0.51421 0.52136 0.54987 0.59001 0.59035 0.60114 0.60157 0.60807 0.62447 0.64731 0.65445 0.68436 0.69191 0.70704 0.71782 0.74841 0.77631 0.79280 0.81233 0.85567 0.89409 0.90297 0.92098 0.93677 0.95352 0.97278 0.98501 1.01178 1.01743 1.02634 1.08662 1.10628 1.14486 1.16129 1.22173 1.23204 1.29146 1.32073 1.44877 1.46942 5.13469 5.14962 5.25371 5.87434 5.90520 5.90918 7.48390 8.79901 22.25228 22.29157 22.50383 22.51591 22.53789 22.55260 22.61403 22.62279 22.64597 22.66960 22.75606 22.75920 191.74780 217.69904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S C C C C C C C C C C C C H H H H H H H H H -0.061332 0.240269 -0.196608 -0.205109 -0.146544 -0.244573 -0.209804 -0.263801 -0.216969 -0.200006 -0.098197 -0.215988 -0.206891 -0.231196 0.266276 0.251224 0.264668 0.258703 0.257104 0.257937 0.233756 0.233522 0.233559 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 Cl S C C C C C C C C C C C C -0.061332 0.240269 -0.196608 -0.205109 0.119732 0.006650 0.054864 -0.005098 0.040134 0.057931 -0.098197 0.017768 0.026631 0.002363 0.00000 -9.63437525e-01 -3.44006895e-01 4.85932903e-02 2.32132605e+02 1.04611011e+01 1.36540183e+02 1.65489043e+01 5.36348791e-01 9.62731188e+01 -20.3670 -9.6513 -1.1866 -0.0040 -0.0036 -0.0009 4.1732 28.6233 50.2322 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 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