Gaussian 09 GINC-KIMIK2027 CBGUSER 000229962 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.4641999999999 0 1 AuxInfo=1/0/N:16,8,7,13,11,15,14,12,10,9,3,2,1,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s1s9;s9;s2s11;s10;s3s12s13;s5s6;s15;s7;s7;s8;s8;s11;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29278.inp" -scrdir="/scratch/" chk=000229962.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229962 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 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 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 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 15 16 16 16 10 12 14 7 9 8 15 15 8 17 18 19 20 10 11 13 12 21 14 14 22 16 23 24 25 1.7079 1.7176 1.7103 1.4545 1.3694 1.4576 1.3908 1.2048 1.5228 1.1099 1.1055 1.1043 1.1109 1.4186 1.3992 1.3905 1.3965 1.0935 1.3974 1.4034 1.0939 1.4847 1.1056 1.1016 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 4 8 8 17 5 5 5 7 7 19 4 4 10 1 1 9 9 9 12 2 2 11 10 10 14 3 3 12 5 5 6 15 15 15 23 23 24 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 15 8 17 18 17 18 18 7 19 20 19 20 20 10 11 11 9 13 13 12 21 21 11 14 14 14 22 22 12 13 13 6 16 16 23 24 25 24 25 25 119.0544 117.7188 110.9511 99.8965 110.6003 112.1996 112.4985 110.0276 105.8466 105.3378 110.3329 112.7983 112.4959 109.7112 113.5429 126.006 120.4491 119.3037 120.3435 120.3527 118.4941 121.0022 120.5015 118.8259 119.8601 121.3131 119.1333 120.5838 120.2828 120.3191 119.4256 120.2552 121.1369 108.4038 130.4592 110.5308 112.8099 110.9918 107.1138 107.0015 108.1409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 15 15 15 8 8 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 1 1 9 9 9 9 21 21 2 2 11 11 10 10 22 22 5 5 5 6 6 6 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 7 7 7 9 9 8 8 8 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 8 17 18 10 11 7 19 20 6 16 5 19 20 5 19 20 5 19 20 1 13 1 13 12 21 12 21 14 22 14 22 2 14 2 14 3 13 3 13 3 12 3 12 23 24 25 23 24 25 78.466 -163.0121 -47.1012 -178.6955 1.8227 137.7425 -102.5531 15.7811 4.0341 -175.8324 -104.9422 140.3765 15.6218 144.263 29.5817 -95.173 19.5557 -95.1256 140.1196 0.2991 -179.7637 179.8129 -0.25 -179.9911 -0.5181 0.56 -179.9671 179.8595 0.0105 -0.0769 -179.926 179.0977 -0.5588 -0.378 179.9655 0.4605 -179.412 -179.8865 0.2411 -179.7906 0.083 0.0589 179.9325 101.3904 -18.5031 -140.0471 -78.4594 161.647 40.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 8001 NPrTT= 39141 LenC2= 6980 LenP2D= 22203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00226 0.00291 0.00952 0.01863 0.01998 0.02046 0.02059 0.02076 0.02099 0.02114 0.02136 0.02156 0.02250 0.02807 0.04034 0.05130 0.05704 0.06003 0.06916 0.07425 0.07670 0.11402 0.12214 0.13170 0.14274 0.15431 0.15843 0.16002 0.16079 0.16553 0.18577 0.22486 0.23513 0.24248 0.24499 0.24820 0.25021 0.25073 0.25143 0.25330 0.26517 0.27625 0.28682 0.32160 0.32547 0.32633 0.33095 0.33200 0.33429 0.33483 0.33551 0.34074 0.34217 0.34298 0.34409 0.34744 0.36366 0.37186 0.40765 0.42042 0.43897 0.45665 0.46024 0.47275 0.48098 0.50648 0.63512 0.96273 RFO step: Lambda=-2.25953879D-08. 1 2 3 0.00151892 0.00000227 0.00000000 0.00000131 0.00000005 0.00000005 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 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 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 3.41855 3.42562 3.41752 2.79156 2.63403 2.80997 2.66419 2.35969 2.88091 2.08551 2.09083 2.09062 2.08622 2.68605 2.67452 2.65366 2.66016 2.06353 2.66178 2.66777 2.06531 2.85514 2.08931 2.08061 2.07929 2.10162 2.02443 1.97933 1.80496 1.93498 1.89134 1.94493 1.90130 1.89357 1.89708 1.91290 1.92517 1.94213 1.89252 2.03881 2.17513 2.06913 2.08995 2.07822 2.11501 2.09717 2.09457 2.08961 2.05750 2.11622 2.10934 2.09043 2.09734 2.09538 2.12675 2.07122 2.08522 2.13259 1.93097 2.21941 1.90669 1.94421 1.91295 1.88135 1.88822 1.92921 1.67811 -2.56053 -0.52524 2.83059 -0.32709 3.11931 -1.07010 0.99549 0.03914 -3.08193 -1.43212 2.77490 0.67369 2.85768 0.78152 -1.31969 0.76595 -1.31021 2.87176 -0.01178 3.13463 -3.13830 0.00811 -3.13656 -0.06023 -0.01131 3.06501 -3.13445 -0.00142 0.00235 3.13538 3.12914 0.00419 0.05262 -3.07232 0.02111 -3.11796 -3.13769 0.00642 3.13441 -0.00962 0.00136 3.14052 1.52922 -0.54728 -2.68788 -1.59058 2.61611 0.47550 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00015 -0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00011 0.00000 -0.00007 0.00010 0.00006 0.00005 -0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00003 0.00000 0.00035 0.00039 0.00042 -0.00075 -0.00082 -0.00334 -0.00348 -0.00347 0.00025 0.00026 0.00003 0.00020 0.00011 -0.00001 0.00016 0.00006 -0.00005 0.00012 0.00003 -0.00010 -0.00012 -0.00004 -0.00006 0.00012 0.00025 0.00005 0.00019 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00011 -0.00014 -0.00004 -0.00006 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00005 0.00081 0.00076 0.00075 0.00081 0.00076 0.00076 -0.00006 -0.00001 0.00006 -0.00002 -0.00002 -0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00004 -0.00007 0.00008 0.00001 -0.00002 0.00004 -0.00006 0.00009 -0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00005 -0.00004 -0.00001 0.00000 0.00007 0.00003 0.00040 0.00036 0.00040 -0.00003 -0.00037 -0.00017 -0.00011 -0.00008 0.00022 0.00021 0.00013 0.00004 0.00004 0.00023 0.00014 0.00014 0.00019 0.00010 0.00010 -0.00016 -0.00021 0.00016 0.00011 0.00028 0.00010 -0.00006 -0.00025 -0.00013 0.00003 -0.00008 0.00008 -0.00017 -0.00001 0.00001 0.00018 -0.00015 0.00020 -0.00032 0.00004 0.00035 0.00001 0.00018 -0.00016 -0.00081 -0.00075 -0.00076 -0.00081 -0.00075 -0.00076 -0.00008 0.00000 0.00008 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00015 0.00020 -0.00006 -0.00004 0.00004 0.00004 -0.00004 0.00006 -0.00004 -0.00003 -0.00003 -0.00003 0.00007 0.00006 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00000 -0.00001 -0.00005 0.00006 0.00006 -0.00002 -0.00004 -0.00007 -0.00003 -0.00001 0.00004 0.00003 0.00003 0.00075 0.00075 0.00082 -0.00078 -0.00119 -0.00351 -0.00358 -0.00355 0.00047 0.00047 0.00017 0.00024 0.00015 0.00022 0.00030 0.00020 0.00014 0.00022 0.00012 -0.00026 -0.00033 0.00012 0.00005 0.00040 0.00035 -0.00001 -0.00006 -0.00013 0.00001 -0.00006 0.00008 -0.00015 -0.00002 -0.00010 0.00003 -0.00019 0.00014 -0.00032 0.00001 0.00035 0.00003 0.00021 -0.00011 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 3.41848 3.42562 3.41760 2.79158 2.63404 2.80994 2.66423 2.35970 2.88089 2.08549 2.09085 2.09059 2.08626 2.68603 2.67455 2.65367 2.66014 2.06353 2.66177 2.66775 2.06531 2.85511 2.08929 2.08060 2.07929 2.10147 2.02463 1.97927 1.80492 1.93502 1.89137 1.94489 1.90136 1.89353 1.89706 1.91287 1.92514 1.94220 1.89258 2.03883 2.17509 2.06915 2.08993 2.07823 2.11502 2.09715 2.09456 2.08963 2.05753 2.11622 2.10931 2.09039 2.09739 2.09538 2.12674 2.07116 2.08528 2.13265 1.93095 2.21937 1.90662 1.94418 1.91294 1.88139 1.88826 1.92924 1.67886 -2.55978 -0.52442 2.82980 -0.32828 3.11580 -1.07369 0.99194 0.03961 -3.08146 -1.43195 2.77515 0.67384 2.85790 0.78182 -1.31949 0.76609 -1.30999 2.87188 -0.01204 3.13430 -3.13818 0.00816 -3.13616 -0.05988 -0.01132 3.06496 -3.13458 -0.00141 0.00229 3.13546 3.12899 0.00417 0.05253 -3.07229 0.02092 -3.11782 -3.13801 0.00643 3.13476 -0.00959 0.00157 3.14041 1.52922 -0.54727 -2.68789 -1.59058 2.61612 0.47550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.007193 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.657138e-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 R25 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 15 16 16 16 10 12 14 7 9 8 15 15 8 17 18 19 20 10 11 13 12 21 14 14 22 16 23 24 25 1.809 1.8128 1.8085 1.4772 1.3939 1.487 1.4098 1.2487 1.5245 1.1036 1.1064 1.1063 1.104 1.4214 1.4153 1.4043 1.4077 1.092 1.4086 1.4117 1.0929 1.5109 1.1056 1.101 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 4 8 8 17 5 5 5 7 7 19 4 4 10 1 1 9 9 9 12 2 2 11 10 10 14 3 3 12 5 5 6 15 15 15 23 23 24 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 15 8 17 18 17 18 18 7 19 20 19 20 20 10 11 11 9 13 13 12 21 21 11 14 14 14 22 22 12 13 13 6 16 16 23 24 25 24 25 25 120.4139 115.9916 113.4074 103.4167 110.8664 108.3656 111.4361 108.9363 108.4938 108.6948 109.601 110.3042 111.2761 108.4335 116.8152 124.626 118.5526 119.7452 119.0732 121.181 120.1588 120.0102 119.7258 117.8862 121.2507 120.8561 119.773 120.1685 120.0567 121.8537 118.6721 119.4741 122.1885 110.6365 127.1631 109.2454 111.3949 109.604 107.7935 108.1872 110.5353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 15 15 15 8 8 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 1 1 9 9 9 9 21 21 2 2 11 11 10 10 22 22 5 5 5 6 6 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 7 7 7 9 9 8 8 8 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 8 17 18 10 11 7 19 20 6 16 5 19 20 5 19 20 5 19 20 1 13 1 13 12 21 12 21 14 22 14 22 2 14 2 14 3 13 3 13 3 12 3 12 23 24 25 23 24 96.1484 -146.7075 -30.0941 162.1807 -18.7411 178.7232 -61.3124 57.0371 2.2426 -176.5816 -82.0545 158.9902 38.5997 163.7329 44.7776 -75.6129 43.8856 -75.0697 164.5398 -0.6749 179.6013 -179.8113 0.4649 -179.7115 -3.451 -0.6482 175.6124 -179.591 -0.0813 0.1346 179.6443 179.2864 0.2401 3.0151 -176.0312 1.2096 -178.6461 -179.7764 0.3678 179.5882 -0.5514 0.078 179.9383 87.6177 -31.3566 -154.0043 -91.1336 149.8921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.4641999999999 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2.888432 3.005964 5.186900 4.213973 5.155728 6.178930 4.369942 4.829836 6.512899 5.916529 2.146238 1.105614 6.181344 5.275732 4.772614 4.318702 3.727485 7.465864 0.000000 7.719239 4.026080 6.959887 5.289491 2.507357 3.304261 4.753484 3.978734 5.040317 6.249582 4.003976 4.516121 6.590655 5.838589 2.169939 1.101010 5.749067 4.493519 4.347675 4.522815 3.076276 7.637652 1.782858 0.000000 8.827999 5.714926 8.483242 6.353070 3.305043 2.677774 5.741841 4.567580 6.343815 7.542592 5.524903 6.124567 7.991957 7.361171 2.146856 1.100313 6.617690 5.723288 4.720857 4.845323 4.635051 9.003861 1.786750 1.809097 0.000000 0.4200154 0.2411178 0.1634437 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= 195 195 195 195 195 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 39141 LenC2= 6807 LenP2D= 21381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.21D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1990.98031305222 -1990.97505914232 0.005253909904 -1991.15113777228 -0.176078629965 -1991.03304508947 0.118092682814 -1991.24718528029 -0.214140190822 -1991.25336270778 -0.006177427489 -1991.25394879028 -0.000586082501 -1991.25408664072 -0.000137850438 -1991.25408811233 -0.000001471610 -1991.25429332463 -0.000205212305 -1991.25429319277 0.000000131859 -1991.25429326163 -0.000000068854 -1991.25429372532 -0.000000463695 -1991.25429374120 -0.000000015879 -1991.25429374276 -0.000000001563 -1991.25429374284 -0.000000000076 -1991.25429374288 -0.000000000037 -1991.25429374289 -0.000000000010 -1991.25429374 18 1.985743623214e+03 -7.655863947418e+03 2.205007736917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96697592e-01 -1.05179153e+00 4.02652314e-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 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006822994 -0.009803599 -0.047383364 -0.007965765 0.008474329 0.046810113 0.034672088 0.031322831 0.019737012 -0.000499016 -0.006166005 -0.006204236 0.000272353 -0.011898566 0.012217408 -0.010956205 0.053702663 -0.042928777 -0.001640318 -0.012487435 -0.017977404 -0.006356523 -0.004505724 -0.002918679 0.007868286 0.004345788 -0.005614203 -0.004179876 0.007928903 0.035228106 -0.003789673 -0.004801199 0.000144249 0.002833597 -0.007365833 -0.026966447 0.003854671 0.002568954 -0.000363447 -0.017444632 -0.018104888 -0.017224107 0.004282081 -0.037975492 0.034932700 -0.001810176 0.008055127 0.021447680 -0.005496462 0.000974784 0.007370209 -0.003851183 -0.001044581 0.000363241 0.001615470 -0.001567941 -0.004700898 -0.000479200 -0.004856816 0.000832126 0.002057369 0.001151413 -0.000362148 -0.000439633 -0.000172191 0.000506837 0.000375577 0.001054437 -0.001536608 0.000196371 -0.000826074 -0.003681313 0.000057806 0.001997113 -0.001728053 0.053702663 0.016189239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1991.27868288894 -1991.27926346048 -0.000580571537 -1991.27926056262 0.000002897859 -1991.27926530116 -0.000004738543 -1991.27926831515 -0.000003013989 -1991.27941975098 -0.000151435830 -1991.27942003835 -0.000000287373 -1991.27941997579 0.000000062558 -1991.27942004986 -0.000000074068 -1991.27942005211 -0.000000002248 -1991.27942005253 -0.000000000417 -1991.27942005251 0.000000000017 -1991.27942005254 -0.000000000028 -1991.27942005 13 1.984607437577e+03 -7.505170361156e+03 2.130368970583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 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 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 -100.720778 -100.718663 -100.715459 -18.825846 -18.818684 -18.778078 -10.048294 -10.001568 -9.992017 -9.988376 -9.988085 -9.985158 -9.981518 -9.946087 -9.938364 -9.921317 -9.199665 -9.197552 -9.194277 -7.025779 -7.023780 -7.020485 -7.011614 -7.011060 -7.009387 -7.008918 -7.006258 -7.005537 -1.025760 -0.997163 -0.948692 -0.848205 -0.810459 -0.790048 -0.761563 -0.741772 -0.703525 -0.691704 -0.667372 -0.616585 -0.583222 -0.550483 -0.535762 -0.507196 -0.478485 -0.462741 -0.456623 -0.440964 -0.436987 -0.427120 -0.413435 -0.408271 -0.405062 -0.399071 -0.385697 -0.376170 -0.373480 -0.361273 -0.346601 -0.341624 -0.327178 -0.316510 -0.309584 -0.298251 -0.291645 -0.278614 -0.277330 -0.273169 -0.269498 -0.245008 -0.238456 -0.213494 -0.069632 -0.062341 -0.058971 -0.057141 -0.024721 0.004151 0.028022 0.036012 0.072204 0.074495 0.088271 0.093414 0.114020 0.119920 0.134676 0.140523 0.142957 0.150708 0.163344 0.171742 0.178266 0.184619 0.197437 0.208803 0.216523 0.230473 0.239402 0.247470 0.261339 0.266944 0.269054 0.275952 0.285733 0.314413 0.320236 0.330071 0.336341 0.339810 0.345099 0.350117 0.366021 0.370765 0.374209 0.382449 0.388967 0.401892 0.407425 0.413680 0.433659 0.447223 0.456603 0.490429 0.493902 0.507285 0.512924 0.535293 0.568557 0.576118 0.582362 0.619800 0.628781 0.634592 0.649813 0.655890 0.679461 0.683546 0.701135 0.704954 0.711839 0.745661 0.758873 0.789196 0.807328 0.828419 0.843965 0.847357 0.857167 0.876070 0.882415 0.908134 0.924102 0.947784 0.967329 0.991779 0.999222 1.013048 1.052969 1.058947 1.067594 1.088576 1.112841 1.115372 1.140832 1.180528 1.223266 1.259050 1.287842 1.307414 1.411341 1.611748 1.674631 1.781236 5.843290 5.845239 5.867461 5.879956 5.883777 5.899120 5.900496 5.909122 5.946765 8.713235 8.837488 8.897403 22.211047 22.350349 22.446526 22.482811 22.550813 22.569633 22.593259 22.625299 22.659522 22.758332 41.476404 41.500273 41.536542 217.604209 217.744199 217.811835 137.016873 137.016877 137.016900 29.116026 29.115983 29.117159 15.958350 15.956346 15.955779 15.955885 15.958240 15.955457 15.958458 15.954212 15.953132 15.954892 21.398303 21.398285 21.398386 20.478817 20.478675 20.478779 20.497838 20.498112 20.497974 20.498146 20.497858 20.498427 2.480509 2.529724 2.821331 1.904594 2.438225 2.751602 2.497550 1.749438 1.806446 1.928893 2.238127 1.775687 1.576120 1.967472 1.699394 1.616776 1.440968 1.411134 1.713585 1.706380 1.708720 1.439775 1.512177 1.919550 1.625517 1.267706 1.344038 2.100984 1.405021 1.673055 1.688890 1.572108 2.156614 1.833378 2.137550 2.233221 2.301256 2.303555 2.465944 2.513409 2.216826 2.399794 1.829442 2.021067 1.586127 2.234111 2.480572 2.004628 2.827401 2.862711 2.293025 2.154250 1.885926 1.546656 1.311560 1.228963 1.332563 1.745676 1.386527 1.494878 1.407393 1.174318 1.749674 1.616875 1.413297 1.509905 1.521656 1.510613 2.090150 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-0.01411 0.00230 -0.02551 0.01241 0.01847 -0.01445 -0.00312 -0.00291 -0.01261 0.00365 -0.02473 -0.00166 -0.00011 -0.01588 -0.08240 -0.01243 -0.01248 -0.01387 -0.03464 -0.12701 -0.02717 0.00976 -0.01781 -0.00749 -0.02334 -0.00224 -0.00514 -0.00023 0.00022 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97477 1.01000 1.09278 0.92312 1.80350 1.80251 1.78129 0.22710 0.22763 0.22897 0.93483 0.91707 0.65050 0.95201 0.96372 0.54974 0.74384 1.22401 0.97482 1.00992 1.09201 0.92387 1.80322 1.80255 1.78155 0.22722 0.22762 0.22897 0.93025 0.91766 0.65357 0.95149 0.96402 0.55802 0.74384 1.22401 0.97480 1.00997 1.09298 0.92172 1.78967 1.79880 1.79884 0.22835 0.22793 0.22738 0.75700 0.86973 0.87630 0.70450 0.89455 0.86343 1.13231 0.85937 0.94403 0.90112 1.07020 1.18774 1.17660 0.25452 0.36143 0.36420 1.13242 0.85929 0.95144 0.89196 1.16959 1.15598 1.08859 0.37995 0.35498 0.30905 1.13255 0.85915 0.97842 0.85663 1.07906 1.12593 1.16868 0.27135 0.40582 0.35705 1.17440 0.81413 0.74577 0.64710 0.79809 0.84736 0.94825 0.06228 0.11977 0.19792 1.17442 0.81420 0.75151 0.59875 0.92996 0.89901 0.76196 0.08964 0.13726 0.07426 1.17441 0.81400 0.77471 0.24900 0.81966 0.82637 0.89888 -0.09859 0.13691 -0.09913 1.17442 0.81396 0.73790 0.72055 0.91814 0.87538 0.76449 0.12092 0.23320 -0.02445 1.17429 0.81405 0.74942 0.50966 0.92770 0.82278 0.89776 0.10754 0.21565 0.03242 1.17444 0.81392 0.73777 0.70216 0.92051 0.86247 0.76583 -0.02196 0.19685 -0.04877 1.17436 0.81407 0.75288 0.50672 0.91616 0.81090 0.89713 0.14240 0.18507 -0.00969 1.17441 0.81399 0.73776 0.67983 0.81761 0.84545 0.89627 -0.03800 0.18997 0.00227 1.17471 0.81404 0.81546 0.21834 0.79727 0.75874 0.86104 0.07583 0.11502 0.05804 1.17416 0.81434 0.72719 0.71825 0.95264 0.92181 0.87430 0.21360 0.19793 0.15537 0.51117 0.24172 0.50964 0.26148 0.50871 0.25474 0.50694 0.23350 0.50276 0.18666 0.50592 0.21039 0.50073 0.24168 0.50441 0.24694 0.50404 0.24446 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 Cl Cl Cl O O O C C C C C C C C C C H H H H H H H H H -0.007405 -0.014599 -0.003813 -0.251527 -0.293245 -0.234656 -0.355069 -0.230965 0.503784 -0.334510 -0.251268 -0.103216 -0.190006 -0.119565 0.311520 -0.749600 0.247119 0.228882 0.236551 0.259563 0.310580 0.283695 0.257589 0.248656 0.251506 0.00000 -5.55023706e-01 -7.44363835e-01 2.68091950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4107 -1.8920 0.6814 2.4564 -125.7204 -107.6266 -116.2967 4.9247 -6.1088 1.9869 -9.1725 8.9213 0.2512 4.9247 -6.1088 1.9869 -22.5402 -67.3603 -1.4882 -58.0594 -35.5779 -12.0806 -68.6198 -14.3071 -10.4093 -20.6801 -5384.9554 -656.0580 -2412.9814 -210.5253 1.6662 -305.3526 -293.5739 67.9343 -303.4107 -881.5908 -1133.1526 -509.2968 -77.2929 34.4182 -112.9960 0 -1991.2794201 8.863E-9 1.295E-5 -6.8195607,6.6327702,0.1867905,3.6613666,-4.5417208,1.4771865 C01 [X(C10H9Cl3O3)] -0.5550237 -0.7443638 0.268092 @ -0.000002242 0.000005693 0.000025745 -0.000001701 0.000002558 -0.000001989 0.000012726 0.000019951 0.000009392 -0.000004020 0.000009713 -0.000023585 -0.000010804 -0.000016729 -0.000015411 -0.000024360 -0.000008033 0.000001824 0.000001962 0.000009916 0.000007322 0.000017355 -0.000035263 0.000006114 0.000004567 -0.000020418 -0.000007890 -0.000005646 0.000003996 -0.000004843 -0.000003052 0.000007328 0.000017534 -0.000000038 0.000002997 -0.000004077 0.000020407 0.000008693 -0.000006438 -0.000042025 -0.000029575 -0.000010401 0.000027222 0.000024267 0.000017369 -0.000013886 0.000005103 -0.000001503 0.000012353 0.000010775 -0.000007577 -0.000000967 -0.000000005 0.000011883 0.000014081 0.000002975 0.000000474 -0.000002528 0.000014505 -0.000006089 0.000004489 0.000001312 0.000001082 -0.000000771 0.000004749 0.000006724 0.000004332 -0.000013074 -0.000005903 -0.000005023 -0.000007713 -0.000001753 -0.000002431 -0.000003722 -0.000008004 274.4641999999999 AuxInfo=1/0/N:16,8,7,13,11,15,14,12,10,9,3,2,1,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s1s9;s9;s2s11;s10;s3s12s13;s5s6;s15;s7;s7;s8;s8;s11;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000229962 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.4641999999999 0 1 AuxInfo=1/0/N:16,8,7,13,11,15,14,12,10,9,3,2,1,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s1s9;s9;s2s11;s10;s3s12s13;s5s6;s15;s7;s7;s8;s8;s11;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30148.inp" -scrdir="/scratch/" chk=000229962-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 000229962 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 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 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| 0.000134 0.000043 0.153653 0.034152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.619534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.9145112994 202 456 202 72 72 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 25 25 25 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 0 274.4641999999999 AuxInfo=1/0/N:16,8,7,13,11,15,14,12,10,9,3,2,1,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s1s9;s9;s2s11;s10;s3s12s13;s5s6;s15;s7;s7;s8;s8;s11;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423292 0.000000 5.536211 3.303600 0.000000 2.965820 5.252403 6.039678 0.000000 5.923011 4.760983 7.005633 3.157530 0.000000 7.596691 6.694005 8.976476 4.980687 2.328613 0.000000 4.388112 5.512553 6.971796 1.477231 2.444048 4.239247 0.000000 5.389298 5.824733 7.654213 2.509121 1.486973 2.741376 1.524514 0.000000 2.800792 4.097139 4.649386 1.393872 3.466641 5.528221 2.491961 3.396809 0.000000 1.809021 4.614286 4.090512 2.398079 4.823681 6.766432 3.748854 4.701014 1.421397 0.000000 4.109746 2.766726 4.129119 2.487535 3.080572 5.294020 2.974497 3.584875 1.415296 2.438541 0.000000 4.611079 1.812762 2.818390 3.752819 4.256774 6.369459 4.371732 4.951296 2.446741 2.802111 1.407698 0.000000 2.777286 4.121151 2.777310 3.700384 5.649604 7.636801 4.935179 5.812410 2.461534 1.404257 2.825233 2.435933 0.000000 4.096617 2.814147 1.808476 4.232579 5.419855 7.468317 5.189702 5.920316 2.841205 2.435919 2.449396 1.408552 1.411723 0.000000 7.058007 5.460715 7.871567 4.421694 1.409826 1.248693 3.749579 2.456852 4.714083 5.990108 4.250343 5.243784 6.731875 6.415796 0.000000 7.763695 4.827835 7.498839 5.336482 2.402455 2.474136 4.832522 3.779846 5.256599 6.446915 4.438065 5.074156 6.900676 6.302316 1.510877 0.000000 4.566341 6.539916 7.821754 2.038801 3.378657 4.835812 1.103604 2.145298 3.271542 4.322540 3.968589 5.335345 5.607007 6.032691 4.567260 5.778768 0.000000 4.872453 4.956306 6.676212 2.137923 2.591992 4.653938 1.106418 2.186595 2.646521 3.953085 2.713204 4.019689 4.946437 4.975302 3.962526 4.817328 1.798501 0.000000 6.316859 6.614544 8.644554 3.430282 2.118861 2.710586 2.172225 1.106308 4.399995 5.715564 4.528936 5.889683 6.845325 6.923146 2.734562 4.133999 2.391833 2.633526 0.000000 5.193421 6.382426 7.917344 2.650699 2.128677 2.691365 2.182736 1.103981 3.628107 4.747330 4.053134 5.370910 5.913643 6.181291 2.716574 4.093243 2.604925 3.096391 1.793063 0.000000 4.976998 2.873181 4.985481 2.761540 2.230865 4.501880 2.693805 3.000933 2.177477 3.432369 1.091973 2.167586 3.915595 3.433141 3.396285 3.580750 3.765634 2.288485 3.824691 3.660668 0.000000 2.903115 4.989235 2.898532 4.567552 6.698742 8.620924 5.883811 6.793401 3.450009 2.170011 3.918144 3.428187 1.092915 2.175538 7.755324 7.919352 6.462461 5.945617 7.830393 6.812696 5.008404 0.000000 7.499668 4.642967 7.011009 5.393933 2.888432 3.005964 5.186900 4.213973 5.155729 6.178930 4.369942 4.829836 6.512900 5.916529 2.146238 1.105613 6.181344 5.275733 4.772614 4.318702 3.727485 7.465865 0.000000 7.719240 4.026080 6.959887 5.289491 2.507357 3.304262 4.753485 3.978734 5.040317 6.249582 4.003976 4.516121 6.590656 5.838588 2.169940 1.101010 5.749067 4.493520 4.347676 4.522815 3.076276 7.637653 1.782859 0.000000 8.827999 5.714925 8.483242 6.353069 3.305042 2.677774 5.741841 4.567579 6.343814 7.542592 5.524902 6.124567 7.991957 7.361170 2.146856 1.100313 6.617690 5.723288 4.720857 4.845323 4.635050 9.003860 1.786750 1.809097 0.000000 C10H9Cl3O3 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 0 274.4641999999999 AuxInfo=1/0/N:16,8,7,13,11,15,14,12,10,9,3,2,1,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s1s9;s9;s2s11;s10;s3s12s13;s5s6;s15;s7;s7;s8;s8;s11;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4200154 0.2411178 0.1634437 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= 8001 NPrTT= 39141 LenC2= 6807 LenP2D= 21381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.21D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1991.01546243595 -1990.96501417712 0.050448258831 -1991.16340989666 -0.198395719537 -1990.97524865227 0.188161244394 -1991.25480572806 -0.279557075796 -1991.27796433379 -0.023158605729 -1991.27912928954 -0.001164955750 -1991.27934903470 -0.000219745163 -1991.27936463726 -0.000015602559 -1991.27936926264 -0.000004625379 -1991.27946697624 -0.000097713593 -1991.27946708189 -0.000000105650 -1991.27946701569 0.000000066198 -1991.27946735091 -0.000000335225 -1991.27946737331 -0.000000022401 -1991.27946737450 -0.000000001191 -1991.27946737467 -0.000000000165 -1991.27946737475 -0.000000000082 -1991.27946737471 0.000000000040 -1991.27946737 19 1.984607171412e+03 -7.505169645057e+03 2.130368494971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387049. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.20D-14 1.28D-09 XBig12= 3.36D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.20D-14 1.28D-09 XBig12= 9.86D+01 2.36D+00. 75 vectors produced by pass 2 Test12= 1.20D-14 1.28D-09 XBig12= 7.58D-01 2.00D-01. 75 vectors produced by pass 3 Test12= 1.20D-14 1.28D-09 XBig12= 1.17D-03 3.69D-03. 63 vectors produced by pass 4 Test12= 1.20D-14 1.28D-09 XBig12= 2.92D-07 4.10D-05. 10 vectors produced by pass 5 Test12= 1.20D-14 1.28D-09 XBig12= 3.02D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.28D-09 XBig12= 5.61D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 9.89D-15 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.764 13.432 185.851 12.620 -3.041 81.766 297.687 39.239 350.067 25.855 -19.754 132.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1353.700S Thu Jan 4 23:49:18 2018 -100.72077 -100.71867 -100.71546 -18.82586 -18.81869 -18.77809 -10.04830 -10.00158 -9.99202 -9.98838 -9.98809 -9.98516 -9.98152 -9.94609 -9.93838 -9.92132 -9.19966 -9.19756 -9.19428 -7.02577 -7.02379 -7.02049 -7.01161 -7.01105 -7.00940 -7.00893 -7.00626 -7.00554 -1.02577 -0.99717 -0.94870 -0.84821 -0.81046 -0.79005 -0.76156 -0.74177 -0.70353 -0.69171 -0.66737 -0.61659 -0.58322 -0.55049 -0.53576 -0.50720 -0.47849 -0.46275 -0.45663 -0.44097 -0.43699 -0.42712 -0.41344 -0.40827 -0.40507 -0.39907 -0.38570 -0.37617 -0.37348 -0.36128 -0.34660 -0.34163 -0.32718 -0.31651 -0.30959 -0.29825 -0.29165 -0.27863 -0.27734 -0.27317 -0.26950 -0.24502 -0.23846 -0.21349 -0.06964 -0.06234 -0.05898 -0.05715 -0.02472 0.00414 0.02801 0.03600 0.07219 0.07448 0.08826 0.09340 0.11401 0.11991 0.13467 0.14052 0.14295 0.15068 0.16334 0.17174 0.17826 0.18460 0.19737 0.20865 0.21649 0.23041 0.23937 0.24744 0.26134 0.26692 0.26903 0.27591 0.28570 0.31440 0.32022 0.33007 0.33630 0.33980 0.34508 0.35007 0.36602 0.37074 0.37420 0.38244 0.38897 0.40186 0.40737 0.41365 0.43360 0.44721 0.45657 0.49041 0.49391 0.50724 0.51293 0.53528 0.56851 0.57611 0.58233 0.61980 0.62877 0.63459 0.64979 0.65589 0.67944 0.68354 0.70114 0.70495 0.71183 0.74566 0.75886 0.78918 0.80733 0.82843 0.84396 0.84735 0.85717 0.87606 0.88241 0.90814 0.92409 0.94777 0.96732 0.99178 0.99923 1.01308 1.05296 1.05891 1.06758 1.08856 1.11281 1.11534 1.14082 1.18051 1.22321 1.25905 1.28781 1.30736 1.41125 1.61173 1.67460 1.78120 5.84330 5.84526 5.86745 5.87997 5.88377 5.89910 5.90049 5.90912 5.94678 8.71324 8.83749 8.89741 22.21104 22.35034 22.44652 22.48281 22.55081 22.56963 22.59326 22.62529 22.65951 22.75833 41.47639 41.50026 41.53654 217.60421 217.74420 217.81183 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 Cl Cl Cl O O O C C C C C C C C C C H H H H H H H H H -0.007423 -0.014608 -0.003830 -0.251443 -0.293173 -0.234649 -0.355006 -0.231065 0.503489 -0.334659 -0.251167 -0.103125 -0.189966 -0.119566 0.311560 -0.749648 0.247125 0.228882 0.236557 0.259561 0.310688 0.283688 0.257596 0.248671 0.251510 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 Cl Cl Cl O O O C C C C C C C C C C -0.007423 -0.014608 -0.003830 -0.251443 -0.293173 -0.234649 0.121002 0.265054 0.503489 -0.334659 0.059521 -0.103125 0.093722 -0.119566 0.311560 0.008130 0.00000 6.62764902e-01 -3.39769615e-02 7.02657926e-01 1.74763633e+02 1.34319528e+01 1.85851273e+02 1.26199025e+01 -3.04133101e+00 8.17664111e+01 -7.3806 -0.8041 -0.0019 -0.0015 -0.0006 1.0605 11.3860 19.3776 24.4236 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 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 10.9264 19.2173 24.3150 42.5223 50.5139 78.9445 110.2344 138.0900 164.1444 179.0743 184.8394 200.0082 223.2186 287.3731 300.6562 316.6046 349.8699 397.9240 412.2809 441.9778 451.3677 494.8733 546.2357 564.4767 604.1201 606.8174 646.9554 679.7125 695.0333 783.4868 817.4556 847.1339 866.9973 896.2748 918.1645 989.7176 1009.3293 1032.1352 1039.2183 1043.9705 1102.9467 1123.8275 1188.2396 1207.1726 1229.6331 1250.5674 1273.0088 1326.3794 1359.0457 1365.4047 1373.8998 1387.8054 1449.8368 1451.2088 1455.1807 1456.6214 1459.0166 1555.6543 1588.5969 1660.9292 3006.4735 3006.8990 3012.6142 3082.3898 3087.3058 3099.8123 3140.3554 3178.1853 3180.6898 1.4482 3.4621 4.1098 6.4484 5.0328 10.4262 6.2537 9.1815 9.7190 8.4374 4.6985 7.2672 5.5687 3.5242 6.0188 17.1766 12.1394 3.0175 6.4740 3.0850 3.0182 9.1467 4.1701 3.2277 9.8540 4.6384 7.2182 4.8216 4.2033 3.4283 5.2803 1.5008 1.3951 4.3191 4.5657 1.8413 3.0499 3.0810 4.3347 1.6924 2.7552 1.8943 3.3793 1.1085 3.7499 1.2460 1.2068 4.7923 1.4274 1.8478 3.5733 1.2370 1.0703 1.1804 1.1823 1.1574 1.7123 8.9281 8.0184 10.0339 1.0561 1.0418 1.0617 1.1034 1.1049 1.0941 1.1024 1.0918 1.0931 0.0001 0.0008 0.0014 0.0069 0.0076 0.0383 0.0448 0.1032 0.1543 0.1594 0.0946 0.1713 0.1635 0.1715 0.3206 1.0144 0.8755 0.2815 0.6483 0.3551 0.3623 1.3198 0.7331 0.6059 2.1189 1.0063 1.7800 1.3125 1.1963 1.2399 2.0789 0.6346 0.6179 2.0442 2.2678 1.0627 1.8306 1.9338 2.7582 1.0867 1.9748 1.4096 2.8111 0.9518 3.3406 1.1481 1.1523 4.9674 1.5534 2.0297 3.9740 1.4037 1.3255 1.4647 1.4751 1.4469 2.1476 12.7302 11.9225 16.3089 5.6241 5.5496 5.6771 6.1769 6.2046 6.1942 6.4054 6.4975 6.5157 1.1374 0.0482 0.6632 1.8619 0.9191 0.4334 2.3658 0.2507 1.1320 3.6443 6.6780 5.9419 1.5244 6.4676 2.4967 1.9047 2.7968 2.8076 1.0467 19.9601 1.3126 15.1580 0.8014 3.9206 0.7838 3.0246 62.2009 7.1643 7.2369 34.6245 13.2503 2.1633 58.7512 25.8375 72.3781 31.0711 17.6043 68.5544 128.6581 22.5867 13.6338 47.6101 350.4914 5.1008 92.2958 4.6433 32.2492 103.0917 9.2079 15.6031 0.5796 42.3847 4.4672 21.1530 75.5297 51.4836 179.2686 3.4162 29.9004 228.5810 11.9425 2.5045 33.1641 18.8651 12.1559 7.3314 9.1702 23.5920 1.8706 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 -0.05 0.07 -0.03 0.09 0.00 0.00 -0.03 0.00 0.00 -0.04 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.01 0.03 -0.02 0.02 0.04 -0.01 -0.01 0.01 0.00 -0.04 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.02 0.01 0.04 0.53 -0.06 -0.34 -0.43 0.13 -0.28 0.07 -0.11 0.52 0.07 -0.03 -0.08 -0.04 0.00 0.11 0.02 0.00 -0.05 0.01 -0.02 0.08 -0.02 0.02 -0.01 -0.04 0.08 -0.04 -0.01 -0.04 0.09 0.01 -0.01 0.10 0.01 -0.02 0.05 0.04 -0.02 -0.02 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