Gaussian 09 GINC-KIMIK2102 CBGUSER 000017107 EM64L-G09RevD.01 22-Apr-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 287.89179999999993 0 1 AuxInfo=1/0/N:15,11,12,13,14,9,10,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:18ClClClClOO1O1NC3C3C3C3C3C3CHHH/rB:;;;;;;s6s7;s8;s5;s1s9;s2s9;s3s10s11;s4s10s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22147.inp" -scrdir="/scratch/" chk=000017107.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 7 8 9 9 10 10 11 12 15 15 15 11 12 13 14 10 15 8 8 9 11 12 13 14 13 14 16 17 18 1.7409 1.7412 1.7366 1.7367 1.3664 1.4243 1.2504 1.2503 1.4291 1.3948 1.3948 1.395 1.3949 1.395 1.395 1.0942 1.0942 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 8 8 11 5 5 13 1 1 9 2 2 9 3 3 10 4 4 10 5 5 5 16 16 17 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 7 9 9 11 12 12 13 14 14 9 13 13 9 14 14 10 11 11 10 12 12 16 17 18 17 18 18 116.8809 122.7643 118.6161 118.6195 120.0029 120.0039 119.9932 120.0136 119.9966 119.9897 119.6461 120.3467 120.0072 119.6462 120.346 120.0078 118.5932 121.4054 120.0013 118.5973 121.402 120.0007 111.1105 111.1049 108.1471 109.5779 108.4024 108.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 6 6 7 7 8 8 12 12 8 8 11 11 5 5 14 14 5 5 13 13 1 1 9 9 2 2 9 9 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 10 10 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 13 14 16 17 18 11 12 11 12 1 13 1 13 2 14 2 14 3 11 3 11 4 12 4 12 3 10 3 10 4 10 4 10 90.0003 -89.9393 61.1051 -61.1733 179.964 -0.0042 179.9834 179.9823 -0.0301 -0.0251 179.9971 179.9873 0.0095 0.0567 -179.9971 -179.9557 -0.0095 0.0503 -179.9389 179.9899 0.0007 -0.1263 179.9389 179.9341 -0.0007 0.0283 -179.9828 -179.994 -0.0051 0.018 179.951 -179.9278 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 6328 NPrTT= 30701 LenC2= 5356 LenP2D= 16899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.22D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.01370 0.01884 0.02099 0.02136 0.02153 0.02156 0.02156 0.02157 0.02161 0.02210 0.02308 0.09835 0.10227 0.10839 0.12198 0.15998 0.16000 0.21436 0.24365 0.24905 0.24957 0.24999 0.25000 0.25000 0.25014 0.26660 0.27428 0.29520 0.31258 0.31536 0.31817 0.32805 0.34331 0.34366 0.34467 0.37338 0.41865 0.42239 0.44967 0.45617 0.46487 0.47252 0.51244 0.68322 0.74893 0.82960 1.27880 RFO could not converge Lambda in 999 iterations. 1 2 0.00002441 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.40290 3.40289 3.40311 3.40314 2.61804 2.81397 2.42692 2.42693 2.85755 2.71210 2.71202 2.67526 2.67525 2.67328 2.67327 2.08696 2.08697 2.07598 2.03604 2.14766 2.06782 2.06770 2.10505 2.10476 2.07338 2.10830 2.10843 2.06339 2.17699 2.01571 2.09048 2.17685 2.01582 2.09052 2.03651 2.12233 2.12428 2.03653 2.12233 2.12427 1.92330 1.92322 1.82787 1.93683 1.92491 1.92492 1.61396 -1.61311 1.07137 -1.07181 3.14139 -0.02053 3.12050 3.12188 -0.02027 -0.00653 3.13868 3.13562 -0.00236 0.00140 -3.13831 -3.14075 0.00273 -0.08203 3.04755 -3.14030 -0.01072 0.08280 -3.04716 3.14107 0.01111 -0.00279 -3.13178 3.13551 0.00652 0.00664 3.13603 -3.13667 -0.00728 0.00007 0.00008 0.00000 0.00000 0.00025 -0.00046 0.00042 0.00039 0.00010 -0.00018 -0.00007 -0.00016 -0.00016 -0.00011 -0.00010 0.00005 0.00005 0.00004 0.00006 -0.00040 0.00012 0.00028 -0.00017 0.00015 0.00002 -0.00004 -0.00004 0.00008 -0.00003 0.00001 0.00002 0.00014 -0.00011 -0.00003 0.00006 0.00000 -0.00005 0.00006 -0.00003 -0.00003 0.00004 0.00004 0.00001 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00036 -0.00037 -0.00026 -0.00028 -0.00007 0.00001 -0.00005 0.00002 -0.00006 0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00005 -0.00003 -0.00002 0.00006 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 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 3.40290 3.40290 3.40312 3.40315 2.61804 2.81400 2.42692 2.42693 2.85755 2.71208 2.71201 2.67527 2.67525 2.67327 2.67326 2.08696 2.08696 2.07598 2.03603 2.14769 2.06780 2.06769 2.10503 2.10478 2.07338 2.10831 2.10843 2.06338 2.17698 2.01571 2.09048 2.17687 2.01580 2.09051 2.03651 2.12232 2.12429 2.03653 2.12232 2.12427 1.92330 1.92322 1.82787 1.93683 1.92491 1.92492 1.61397 -1.61311 1.07137 -1.07181 3.14139 -0.02053 3.12050 3.12185 -0.02030 -0.00653 3.13868 3.13561 -0.00236 0.00139 -3.13831 -3.14075 0.00273 -0.08203 3.04755 -3.14030 -0.01072 0.08281 -3.04715 3.14107 0.01111 -0.00279 -3.13178 3.13551 0.00652 0.00664 3.13603 -3.13667 -0.00728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000141 0.000109 0.000024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036417e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 7 8 9 9 10 10 11 12 15 15 15 11 12 13 14 10 15 8 8 9 11 12 13 14 13 14 16 17 18 1.8007 1.8007 1.8008 1.8009 1.3854 1.4891 1.2843 1.2843 1.5121 1.4352 1.4351 1.4157 1.4157 1.4146 1.4146 1.1044 1.1044 1.0986 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 6 6 7 8 8 11 5 5 13 1 1 9 2 2 9 3 3 10 4 4 10 5 5 5 16 16 17 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 7 9 9 11 12 12 13 14 14 9 13 13 9 14 14 10 11 11 10 12 12 16 17 18 17 18 18 116.6564 123.052 118.4776 118.4703 120.6105 120.5938 118.7957 120.7969 120.8041 118.2237 124.7325 115.4916 119.7756 124.7244 115.4977 119.7778 116.6832 121.6005 121.7126 116.6845 121.6005 121.7115 110.1972 110.1925 104.7293 110.9723 110.2892 110.2897 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 15 10 10 10 6 6 7 7 8 8 12 12 8 8 11 11 5 5 14 14 5 5 13 13 1 1 9 9 2 2 9 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 10 10 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 13 14 16 17 18 11 12 11 12 1 13 1 13 2 14 2 14 3 11 3 11 4 12 4 12 3 10 3 10 4 10 4 92.4734 -92.4242 61.3849 -61.4102 179.9882 -1.1764 178.7913 178.8708 -1.1615 -0.3741 179.8332 179.6577 -0.1351 0.08 -179.8119 -179.9517 0.1564 -4.7 174.6117 -179.9259 -0.6143 4.7443 -174.5892 179.97 0.6364 -0.16 -179.4379 179.6512 0.3734 0.3804 179.6813 -179.718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.89179999999993 AuxInfo=1/0/N:15,11,12,13,14,9,10,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:18ClClClClOO1O1NC3C3C3C3C3C3CHHH/rB:;;;;;;s6s7;s8;s5;s1s9;s2s9;s3s10s11;s4s10s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.420700 0.000000 3.179538 6.267195 0.000000 6.267064 3.179630 5.380700 0.000000 5.115682 5.115691 2.929553 2.929343 0.000000 2.450911 4.231836 5.271520 6.293042 6.281060 0.000000 4.231494 2.451118 6.292845 5.271615 6.280961 2.195200 0.000000 2.983275 2.983467 5.179756 5.179836 5.585491 1.250425 1.250275 0.000000 2.716344 2.716598 4.027549 4.027649 4.156432 2.305957 2.305871 1.429059 0.000000 4.022378 4.022619 2.698240 2.698399 1.366405 4.941423 4.941384 4.219087 2.790027 0.000000 1.740925 4.015926 2.736144 4.526146 3.663868 2.727628 3.569696 2.445635 1.394806 2.416160 0.000000 4.015667 1.741198 4.526005 2.736210 3.663722 3.569825 2.727654 2.445654 1.394815 2.416145 2.415800 0.000000 2.725931 4.530884 1.736618 4.002056 2.391614 4.121845 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-0.44605 0.00355 -0.88943 0.00026 0.06191 0.27478 -0.05869 0.32044 0.00026 0.05617 -0.00001 0.00018 0.04200 -0.01342 -0.00005 -0.00020 0.01086 -0.02770 -0.00004 0.02694 -0.00017 0.03575 -0.00023 -0.00019 -0.03360 -0.06307 -0.13250 -0.00033 0.04983 -0.01426 0.00004 0.01539 0.01171 0.00755 0.04116 -0.00002 0.00701 -0.00005 -0.00004 -0.00639 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22396 0.97548 1.00820 1.10508 0.91193 1.80024 1.78635 1.80106 0.22686 0.22836 0.22743 0.89975 0.71882 0.90201 0.79066 0.57828 0.92576 0.74386 1.22396 0.97548 1.00821 1.10508 0.91195 1.80025 1.78634 1.80106 0.22686 0.22837 0.22743 0.89979 0.71867 0.90202 0.79084 0.57828 0.92584 0.74384 1.22400 0.97489 1.00929 1.09762 0.91402 1.79814 1.78756 1.80222 0.22699 0.22802 0.22733 0.87308 0.73655 0.91699 0.79383 0.60009 0.94091 0.74384 1.22400 0.97489 1.00929 1.09763 0.91403 1.79814 1.78756 1.80222 0.22700 0.22802 0.22733 0.87303 0.73658 0.91696 0.79381 0.60018 0.94089 1.13218 0.85956 0.93385 0.88754 0.98675 1.38912 1.10665 0.16362 0.46057 0.31998 1.13269 0.85882 0.98768 0.92187 1.26338 1.01836 1.03985 0.37344 0.21265 0.36505 1.13269 0.85882 0.98767 0.92182 1.26350 1.01834 1.03985 0.37341 0.21257 0.36499 1.15949 0.83053 0.89373 0.58090 1.01360 0.96870 0.99908 0.19483 0.06761 0.30594 1.17415 0.81391 0.75801 0.23643 0.81868 0.93731 0.89682 -0.03739 -0.78728 0.18483 1.17433 0.81387 0.77169 0.19903 0.80409 0.94093 0.82996 -0.01248 -0.48777 0.15853 1.17430 0.81387 0.73652 0.70718 0.91623 0.85059 0.84311 0.27491 -0.04038 0.24004 1.17430 0.81387 0.73650 0.70737 0.91621 0.85047 0.84308 0.27484 -0.04044 0.24003 1.17428 0.81389 0.73611 0.68599 0.90689 0.84402 0.87097 0.13921 0.00450 0.25446 1.17428 0.81389 0.73611 0.68601 0.90684 0.84402 0.87095 0.13930 0.00439 0.25446 1.17428 0.81434 0.74816 0.67673 0.91043 0.98628 0.76898 0.17080 0.18721 0.09873 0.51682 0.25053 0.51684 0.25048 0.51445 0.23329 4.8289 -0.0006 -1.5171 5.0616 -119.5289 -114.2510 -109.4937 0.0028 -7.6400 0.0018 -5.1044 0.1735 4.9309 0.0028 -7.6400 0.0018 64.1372 -0.0098 -3.5439 -6.7291 0.0054 -21.0964 -13.7681 -0.0010 -0.8201 0.0061 -2876.1730 -2456.8731 -170.5653 0.0162 -93.2442 -0.0346 0.0068 3.9371 -0.0272 -893.9744 -486.0062 -453.9744 0.0040 1.1467 -0.0128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.89179999999993 AuxInfo=1/0/N:15,11,12,13,14,9,10,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:18ClClClClOO1O1NC3C3C3C3C3C3CHHH/rB:;;;;;;s6s7;s8;s5;s1s9;s2s9;s3s10s11;s4s10s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.743313 0.000000 3.134612 6.421954 0.000000 6.421970 3.134801 5.469879 0.000000 5.149990 5.150329 2.965641 2.965874 0.000000 2.732510 4.519384 5.476487 6.506533 6.478072 0.000000 4.520007 2.731277 6.506572 5.475737 6.476966 2.257838 0.000000 3.236068 3.235417 5.371444 5.371192 5.766186 1.284269 1.284276 0.000000 2.871810 2.871665 4.142061 4.142054 4.254402 2.405805 2.405721 1.512149 0.000000 4.076092 4.076155 2.745344 2.745369 1.385406 5.122385 5.122065 4.383983 2.871834 0.000000 1.800736 4.175115 2.813191 4.629032 3.734312 2.857384 3.706834 2.560564 1.435184 2.472010 0.000000 4.175165 1.800733 4.628983 2.813204 3.734337 3.706695 2.856862 2.560313 1.435140 2.471987 2.470554 0.000000 2.727002 4.625129 1.800847 4.066191 2.435547 4.270696 4.870492 3.853827 2.465244 1.415689 1.414638 2.829147 0.000000 4.625137 2.727087 4.066160 1.800863 2.435625 4.870509 4.270227 3.853671 2.465233 1.415680 2.829173 1.414636 2.429799 0.000000 5.921806 5.920211 3.536640 3.535571 1.489089 7.325769 7.332660 6.638253 5.156447 2.447002 4.616157 4.616021 3.332942 3.332610 0.000000 6.370751 5.486856 4.381679 3.038671 2.138356 7.417318 7.145841 6.608215 5.184609 2.754590 4.917395 4.436554 3.818810 3.187200 1.104374 0.000000 5.489581 6.368681 3.040487 4.380544 2.138299 7.135309 7.428044 6.608486 5.184802 2.754700 4.436886 4.917412 3.187795 3.818556 1.104376 1.819985 0.000000 6.795374 6.794268 4.125428 4.124537 2.063024 8.320460 8.324718 7.636996 6.136703 3.317332 5.553352 5.553186 4.202408 4.202113 1.098562 1.807726 1.807733 0.000000 0.4096730 0.3923697 0.2035309 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= 180 180 180 180 180 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 6328 NPrTT= 30701 LenC2= 5318 LenP2D= 16617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2387.72641016092 -2387.69769521811 0.028714942812 -2387.98535002266 -0.287654804553 -2387.96693827397 0.018411748692 -2388.01247142309 -0.045533149122 -2388.01360393704 -0.001132513951 -2388.01357881379 0.000025123251 -2388.01392271225 -0.000343898460 -2388.01393057595 -0.000007863701 -2388.01393125495 -0.000000678995 -2388.01393138360 -0.000000128653 -2388.01445200751 -0.000520623910 -2388.01445248637 -0.000000478855 -2388.01445244631 0.000000040055 -2388.01445250522 -0.000000058904 -2388.01445250657 -0.000000001350 -2388.01445250825 -0.000000001688 -2388.01445250857 -0.000000000317 -2388.01445250856 0.000000000007 -2388.01445250861 -0.000000000046 -2388.01445251 20 2.382052099045e+03 -8.701378100550e+03 2.408036506582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327051. IVT= 127250 IEndB= 127250 NGot= 2818572288 MDV= 2660620778 LenX= 2660620778 LenY= 2660584993 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89984715e+00 -2.18508974e-04 -5.96856558e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 0.015807564 -0.045284200 0.001173521 0.015861261 0.045145225 0.001157182 0.014629819 -0.024322423 0.001127423 0.014604768 0.024260273 0.001106907 0.004545892 -0.000039404 0.030501708 -0.039440611 -0.029876644 -0.002930402 -0.039492513 0.030035214 -0.002917128 -0.004508655 -0.000123103 -0.000132753 0.014957622 0.000013242 0.001035418 0.006592746 0.000021200 -0.004774190 0.001016233 -0.004269001 0.001081064 0.000966676 0.004359327 0.001091649 -0.010423291 0.003655417 -0.000105022 -0.010463692 -0.003579579 -0.000044748 0.015636548 0.000042782 -0.021479109 -0.001704627 0.006759567 -0.005080017 -0.001700929 -0.006796094 -0.005107702 0.003115189 -0.000001796 0.004296198 0.045284200 0.015847566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2388.04850472614 -2388.04850508939 -0.000000363251 -2388.04893397724 -0.000428887857 -2388.04891683159 0.000017145650 -2388.04893393076 -0.000017099164 -2388.04893442232 -0.000000491558 -2388.04893490734 -0.000000485025 -2388.04893491005 -0.000000002713 -2388.04893491029 -0.000000000231 -2388.04893491029 -0.000000000005 -2388.04893491030 -0.000000000010 -2388.04893491031 -0.000000000007 -2388.04893491 12 2.380588380688e+03 -8.611595105194e+03 2.364148884538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327051. IVT= 127250 IEndB= 127250 NGot= 2818572288 MDV= 2660620778 LenX= 2660620778 LenY= 2660584993 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= 17766 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 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 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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 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22395 0.97550 1.00880 1.10617 0.91233 1.80185 1.78297 1.80175 0.22677 0.22883 0.22752 0.91935 0.67264 0.90909 0.84665 0.56176 0.94083 0.74387 1.22395 0.97550 1.00880 1.10617 0.91233 1.80186 1.78297 1.80174 0.22677 0.22883 0.22752 0.91948 0.67266 0.90895 0.84670 0.56177 0.94075 0.74386 1.22398 0.97510 1.00954 1.09876 0.91681 1.79727 1.78733 1.80233 0.22734 0.22833 0.22753 0.85855 0.72963 0.91595 0.80337 0.63209 0.95384 0.74386 1.22398 0.97510 1.00954 1.09875 0.91683 1.79727 1.78733 1.80233 0.22734 0.22833 0.22753 0.85853 0.72961 0.91599 0.80335 0.63211 0.95388 1.13231 0.85942 0.94224 0.90552 0.96185 1.38626 1.08598 0.17128 0.45874 0.34764 1.13279 0.85876 0.99508 0.92753 1.25332 0.99385 1.03514 0.37715 0.23057 0.36588 1.13279 0.85876 0.99509 0.92753 1.25266 0.99365 1.03600 0.37678 0.23043 0.36635 1.15966 0.83049 0.89400 0.64231 0.98127 0.95000 0.97656 0.18957 0.06811 0.31125 1.17434 0.81397 0.75237 0.38012 0.78229 0.90392 0.88051 -0.04920 -0.60543 0.20215 1.17439 0.81392 0.77054 0.24546 0.80252 0.92486 0.81715 -0.01149 -0.36630 0.16730 1.17442 0.81394 0.73363 0.73444 0.89422 0.82102 0.83351 0.22419 -0.04669 0.24163 1.17442 0.81394 0.73363 0.73443 0.89427 0.82104 0.83346 0.22422 -0.04662 0.24157 1.17440 0.81391 0.73601 0.70735 0.88888 0.81703 0.85728 0.02055 0.00666 0.25730 1.17440 0.81391 0.73600 0.70732 0.88886 0.81702 0.85731 0.02052 0.00657 0.25738 1.17440 0.81430 0.75071 0.69572 0.87345 0.98009 0.76479 0.15898 0.18895 0.10829 0.51103 0.25098 0.51104 0.25098 0.51171 0.23478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O O N C C C C C C C H H H 0.109359 0.109368 0.068395 0.068347 -0.251250 -0.170078 -0.170037 -0.003224 0.764958 0.661655 -0.424297 -0.424348 -0.279363 -0.279291 -0.509673 0.237982 0.237987 0.253508 0.00000 2.01876424e+00 -2.91054763e-04 -6.75931897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1312 -0.0007 -1.7180 5.4112 -118.6597 -114.5178 -110.2462 0.0022 -7.7367 -0.0960 -4.1852 -0.0432 4.2284 0.0022 -7.7367 -0.0960 78.8728 -0.0387 -0.7962 -5.5507 -0.0437 -23.2216 -12.9588 0.0070 -0.0561 0.3304 -2993.6544 -2610.7804 -165.6934 0.1757 -71.6898 0.0596 0.4403 23.8780 0.7970 -957.7741 -506.9174 -485.1350 -0.8180 6.7729 -0.0417 0 -2388.0489349 3.519E-9 2.134E-4 -3.111573,-0.0321296,3.1437026,0.0016363,-5.752049,-0.0713806 C01 [X(C7H3Cl4N1O3)] 2.0187642 -0.0002911 -0.6759319 @ -0.000039321 -0.000057228 0.000069225 0.000036857 0.000102617 -0.000088325 -0.000013423 -0.000013035 0.000006082 -0.000019808 0.000013685 0.000012864 0.000493928 0.000004811 -0.000383132 -0.000371714 -0.000262948 -0.000369010 -0.000446393 0.000207998 0.000236820 0.000717627 0.000002632 0.000154137 0.000279841 -0.000017636 0.000046624 -0.000546215 0.000001780 -0.000045343 0.000005602 0.000209064 0.000053774 0.000024752 -0.000192512 -0.000114722 0.000058566 0.000079541 0.000011935 0.000062050 -0.000076423 0.000010968 -0.000253568 -0.000001455 0.000532016 -0.000012340 0.000007462 -0.000070825 -0.000013137 -0.000008176 -0.000071240 0.000036695 -0.000000176 0.000008153 287.89179999999993 AuxInfo=1/0/N:15,11,12,13,14,9,10,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:18ClClClClOO1O1NC3C3C3C3C3C3CHHH/rB:;;;;;;s6s7;s8;s5;s1s9;s2s9;s3s10s11;s4s10s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000017107 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H3Cl4NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.89179999999993 0 1 AuxInfo=1/0/N:15,11,12,13,14,9,10,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:18ClClClClOO1O1NC3C3C3C3C3C3CHHH/rB:;;;;;;s6s7;s8;s5;s1s9;s2s9;s3s10s11;s4s10s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18628.inp" -scrdir="/scratch/" chk=000017107-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000714 0.000211 0.041591 0.008421 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.247104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.8089104328 188 420 188 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.89179999999993 AuxInfo=1/0/N:15,11,12,13,14,9,10,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:18ClClClClOO1O1NC3C3C3C3C3C3CHHH/rB:;;;;;;s6s7;s8;s5;s1s9;s2s9;s3s10s11;s4s10s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.743313 0.000000 3.134613 6.421954 0.000000 6.421970 3.134800 5.469879 0.000000 5.149991 5.150329 2.965641 2.965873 0.000000 2.732510 4.519384 5.476487 6.506532 6.478071 0.000000 4.520008 2.731277 6.506572 5.475737 6.476966 2.257838 0.000000 3.236068 3.235417 5.371445 5.371191 5.766186 1.284269 1.284276 0.000000 2.871810 2.871665 4.142061 4.142054 4.254402 2.405805 2.405721 1.512149 0.000000 4.076093 4.076155 2.745344 2.745369 1.385405 5.122385 5.122066 4.383983 2.871834 0.000000 1.800736 4.175116 2.813191 4.629032 3.734312 2.857384 3.706835 2.560564 1.435184 2.472011 0.000000 4.175165 1.800734 4.628983 2.813203 3.734336 3.706695 2.856863 2.560314 1.435141 2.471987 2.470554 0.000000 2.727002 4.625129 1.800847 4.066191 2.435547 4.270696 4.870492 3.853827 2.465244 1.415689 1.414638 2.829147 0.000000 4.625138 2.727086 4.066161 1.800862 2.435625 4.870508 4.270227 3.853671 2.465233 1.415681 2.829174 1.414635 2.429799 0.000000 5.921806 5.920210 3.536640 3.535571 1.489090 7.325768 7.332660 6.638252 5.156447 2.447001 4.616157 4.616020 3.332942 3.332611 0.000000 6.370751 5.486856 4.381679 3.038671 2.138357 7.417318 7.145841 6.608214 5.184609 2.754589 4.917394 4.436554 3.818809 3.187200 1.104374 0.000000 5.489582 6.368681 3.040487 4.380544 2.138300 7.135309 7.428045 6.608486 5.184802 2.754700 4.436886 4.917412 3.187796 3.818557 1.104375 1.819985 0.000000 6.795374 6.794268 4.125428 4.124537 2.063024 8.320459 8.324718 7.636995 6.136703 3.317331 5.553351 5.553186 4.202408 4.202113 1.098562 1.807726 1.807732 0.000000 C7H3Cl4NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.89179999999993 AuxInfo=1/0/N:15,11,12,13,14,9,10,1,2,3,4,8,6,7,5/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:18ClClClClOO1O1NC3C3C3C3C3C3CHHH/rB:;;;;;;s6s7;s8;s5;s1s9;s2s9;s3s10s11;s4s10s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.4096730 0.3923697 0.2035309 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= 6328 NPrTT= 30701 LenC2= 5318 LenP2D= 16617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 177 178 178 178 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2387.74985094589 -2387.84029202080 -0.090441074917 -2387.97714192423 -0.136849903425 -2387.94649021935 0.030651704882 -2388.03948122493 -0.092991005578 -2388.04749767200 -0.008016447076 -2388.04818292683 -0.000685254827 -2388.04840617259 -0.000223245763 -2388.04850846093 -0.000102288334 -2388.04851222741 -0.000003766487 -2388.04851284718 -0.000000619765 -2388.04893631446 -0.000423467285 -2388.04893665677 -0.000000342304 -2388.04893647380 0.000000182968 -2388.04893669295 -0.000000219153 -2388.04893670046 -0.000000007511 -2388.04893670432 -0.000000003855 -2388.04893670463 -0.000000000316 -2388.04893670471 -0.000000000081 -2388.04893670474 -0.000000000025 -2388.04893670 20 2.380588341322e+03 -8.611594938898e+03 2.364148750438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327351. IVT= 127550 IEndB= 127550 NGot= 2818572288 MDV= 2660620478 LenX= 2660620478 LenY= 2660584693 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= 17766 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161205634. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.47D-14 1.75D-09 XBig12= 6.06D+02 1.48D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.47D-14 1.75D-09 XBig12= 1.18D+03 1.52D+01. 54 vectors produced by pass 2 Test12= 1.47D-14 1.75D-09 XBig12= 2.93D+00 3.34D-01. 54 vectors produced by pass 3 Test12= 1.47D-14 1.75D-09 XBig12= 1.14D-02 1.13D-02. 54 vectors produced by pass 4 Test12= 1.47D-14 1.75D-09 XBig12= 5.37D-06 2.83D-04. 27 vectors produced by pass 5 Test12= 1.47D-14 1.75D-09 XBig12= 1.57D-09 5.81D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.75D-09 XBig12= 4.11D-13 9.17D-08. 2 vectors produced by pass 7 Test12= 1.47D-14 1.75D-09 XBig12= 9.15D-16 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.00D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.596 0.011 189.691 -1.320 0.192 53.906 359.131 0.127 462.472 -13.713 1.837 80.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.100S 2017-04-22T20:47:47.000+02:00 -100.74575 -100.74573 -100.74279 -100.74278 -18.82513 -18.81510 -18.81509 -14.23462 -10.03393 -10.03353 -10.03352 -10.02735 -10.02113 -10.02111 -9.97724 -9.22450 -9.22447 -9.22158 -9.22157 -7.05105 -7.05104 -7.04854 -7.04853 -7.03649 -7.03648 -7.03535 -7.03534 -7.03384 -7.03383 -7.03171 -7.03170 -1.13259 -1.00946 -0.97436 -0.88779 -0.85511 -0.82109 -0.80968 -0.79084 -0.75389 -0.69717 -0.69330 -0.64336 -0.59216 -0.57491 -0.52452 -0.50768 -0.50172 -0.49033 -0.45296 -0.45199 -0.44687 -0.43933 -0.43790 -0.42714 -0.40844 -0.39699 -0.37442 -0.35367 -0.33183 -0.32410 -0.32325 -0.31776 -0.29941 -0.29721 -0.29655 -0.28185 -0.26735 -0.26606 -0.26107 -0.25300 -0.23675 -0.15497 -0.10602 -0.10037 -0.08457 -0.06037 -0.04338 0.00529 0.00879 0.03503 0.04876 0.09127 0.12943 0.13369 0.13804 0.14852 0.14891 0.18132 0.18295 0.20123 0.22344 0.22401 0.23876 0.24588 0.26915 0.28989 0.30338 0.30943 0.31363 0.32238 0.32953 0.34832 0.36059 0.37236 0.37250 0.38021 0.40648 0.41844 0.43990 0.45559 0.47397 0.48438 0.49062 0.50377 0.50911 0.54169 0.55841 0.58513 0.61626 0.62095 0.62617 0.63813 0.64452 0.65543 0.66672 0.67463 0.68049 0.69594 0.70108 0.71815 0.72545 0.76560 0.76691 0.78645 0.83508 0.83668 0.85328 0.87582 0.91047 0.94462 0.96846 0.98455 1.01061 1.05377 1.05541 1.06866 1.06995 1.08625 1.12755 1.14057 1.21133 1.26169 1.34326 1.53916 1.69637 1.74362 5.82299 5.82758 5.84317 5.84782 5.85345 5.86308 5.86428 5.86654 5.88600 5.89258 5.95826 5.96836 8.64983 8.78666 8.92038 8.92045 22.15959 22.48329 22.49009 22.50991 22.58992 22.61576 22.72465 31.31544 41.43573 41.51349 41.54828 217.53256 217.69174 217.83400 217.84325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O O N C C C C C C C H H H 0.109359 0.109367 0.068386 0.068339 -0.251240 -0.170076 -0.170036 -0.003213 0.764937 0.661537 -0.424274 -0.424328 -0.279318 -0.279252 -0.509646 0.237974 0.237980 0.253503 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 Cl Cl Cl Cl O O O N C C C C C C C 0.109359 0.109367 0.068386 0.068339 -0.251240 -0.170076 -0.170036 -0.003213 0.764937 0.661537 -0.424274 -0.424328 -0.279318 -0.279252 0.219811 0.00000 2.02978265e+00 -7.57111508e-04 6.42023484e-01 1.84595684e+02 1.13020271e-02 1.89691456e+02 -1.32039970e+00 1.92419316e-01 5.39058534e+01 -106.7833 -10.1172 -5.4749 -3.5497 -0.0020 -0.0017 -0.0017 26.9363 31.9530 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 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 -106.7805 25.9259 31.9439 60.5520 75.5077 137.6176 143.9543 205.5952 208.6077 231.6226 251.2539 273.2879 277.3471 300.9634 310.4385 321.9603 337.1382 359.2273 374.1240 437.6047 602.6421 605.8031 642.6742 656.2856 671.8777 703.8530 767.9825 787.1182 807.0165 872.0394 981.6601 1073.5682 1103.6593 1146.1261 1154.1170 1199.3056 1301.2548 1320.3292 1343.7308 1404.9106 1437.0068 1461.8435 1464.5792 1503.0646 1529.3457 2988.8941 3091.6722 3147.3584 16.4555 3.3207 14.1138 13.2237 6.5856 1.0442 7.7676 21.2900 23.3535 7.4019 16.3374 15.2840 17.9413 17.6200 22.3342 12.3698 24.9659 15.9144 10.4838 10.3664 11.3338 12.0885 11.3664 12.6808 14.3828 12.6259 12.6906 10.3910 12.9002 10.1393 11.8294 10.3684 1.2231 1.5967 5.3912 12.5135 12.2997 12.0169 5.7962 14.0966 1.3041 1.0564 1.0578 11.3460 8.5199 1.0301 1.1064 1.1027 0.1105 0.0013 0.0085 0.0286 0.0221 0.0117 0.0948 0.5302 0.5988 0.2340 0.6077 0.6726 0.8131 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