Gaussian 09 GINC-KIMIK2077 CBGUSER 000057165 EM64L-G09RevD.01 23-May-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 226.42139999999995 0 1 AuxInfo=1/0/N:12,8,9,10,11,7,1,2,3,6,5,4/E:(8,9)/CRV:2.3,3.3,5.3,10.1/rA:17ClClClOOO1CC3C3CC3CHHHHH/rB:;;;;;s4s5;s7;s1s8;s2s3s8;s4s6s9;s5;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13714.inp" -scrdir="/scratch/" chk=000057165.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 16 16 16 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 8 8 9 10 12 12 12 9 10 10 7 11 7 12 11 8 13 9 10 11 14 15 16 17 1.6884 1.7762 1.7763 1.4334 1.3657 1.4185 1.4222 1.2185 1.4846 1.0968 1.3296 1.4885 1.4644 1.0936 1.0934 1.094 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 4 5 5 8 7 7 9 1 1 8 2 2 2 3 3 8 4 4 6 5 5 5 15 15 16 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 12 5 8 13 8 13 13 9 10 10 8 11 11 3 8 14 8 14 14 6 9 9 15 16 17 16 17 17 109.7234 111.6449 111.6064 104.0295 109.1332 110.2489 110.7605 110.878 110.1339 121.0857 128.7745 129.6014 122.5536 107.8449 109.8403 110.3929 107.431 110.3728 107.2877 111.4222 125.5358 108.2664 126.1977 108.1651 110.8768 110.6627 108.3033 108.4688 110.2752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 7 7 7 4 4 5 5 13 13 7 7 10 10 7 7 7 9 9 9 1 1 8 8 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 11 11 7 7 7 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 8 13 6 9 4 8 13 15 16 17 9 10 9 10 9 10 1 11 1 11 2 3 14 2 3 14 4 6 4 6 -118.5537 0.3059 118.6981 179.6822 -0.4415 -64.9111 -179.9999 56.9022 -177.0448 64.3427 -58.3553 -0.0441 179.1541 119.7398 -61.062 -117.2309 61.9673 179.6698 -0.2141 0.5506 -179.3334 120.1529 -118.2253 0.8674 -60.8128 60.809 179.9018 -179.4835 0.3917 0.4104 -179.7144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 4465 NPrTT= 21585 LenC2= 3954 LenP2D= 12855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.42D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00686 0.01285 0.01314 0.01470 0.01756 0.02417 0.04967 0.06216 0.07246 0.07814 0.09309 0.10105 0.10347 0.10774 0.13433 0.14771 0.15488 0.16000 0.16473 0.18664 0.20168 0.20908 0.22139 0.23251 0.24493 0.24820 0.25094 0.25381 0.26456 0.28329 0.32585 0.33807 0.34149 0.34274 0.34339 0.34456 0.34504 0.34789 0.36753 0.40224 0.42163 0.44580 0.60972 0.96472 RFO step: Lambda=-1.14093671D-08. 1 2 3 0.00125285 0.00000120 0.00000000 0.00000117 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.34196 3.50153 3.59397 2.83975 2.69146 2.68869 2.79852 2.33259 2.88623 2.09886 2.57070 2.80682 2.84600 2.07233 2.07698 2.08457 2.09392 1.89942 1.98441 1.95737 1.83597 1.82972 1.89977 1.95530 1.98234 1.88752 2.05047 2.34520 2.26336 2.07959 1.94021 1.92149 2.00070 1.85648 1.90441 1.82707 1.94553 2.15623 1.86104 2.26583 1.83794 1.92243 1.93045 1.92796 1.92260 1.92109 -2.07057 -0.00822 2.08702 -3.14041 -0.01112 -1.17150 3.08757 0.88060 -3.05252 1.15177 -0.97583 0.02654 -3.11282 2.12733 -1.01204 -1.96453 1.17929 3.11472 -0.03458 -0.02964 3.10425 2.55945 -1.55989 0.44941 -0.57919 1.58466 -2.68923 -3.11888 0.00937 0.02951 -3.12543 0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00017 0.00012 -0.00006 0.00002 0.00003 0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00017 0.00020 0.00010 -0.00009 0.00000 0.00001 0.00025 0.00007 -0.00021 -0.00007 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 -0.00006 -0.00009 0.00002 0.00000 0.00007 -0.00016 -0.00016 -0.00016 0.00004 -0.00015 0.00004 -0.00015 -0.00002 -0.00020 -0.00015 -0.00009 0.00008 0.00014 0.00225 0.00228 0.00203 0.00200 0.00203 0.00178 0.00016 0.00013 0.00012 0.00008 0.00005 -0.00005 0.00000 -0.00006 0.00007 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00005 -0.00002 0.00000 -0.00002 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00010 -0.00010 0.00009 0.00009 -0.00009 -0.00011 -0.00005 -0.00028 -0.00029 -0.00029 0.00006 0.00017 0.00005 0.00016 0.00001 0.00012 0.00000 -0.00001 -0.00014 -0.00014 -0.00002 0.00008 0.00001 0.00013 0.00022 0.00016 -0.00006 -0.00005 -0.00006 -0.00005 0.00006 -0.00022 0.00012 -0.00012 0.00009 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00006 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00007 -0.00001 0.00006 0.00008 -0.00004 -0.00001 -0.00006 -0.00003 -0.00019 0.00022 0.00013 -0.00011 -0.00001 0.00006 0.00030 0.00005 -0.00022 -0.00009 -0.00012 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00006 -0.00006 0.00003 0.00000 -0.00007 -0.00010 0.00002 -0.00044 -0.00045 -0.00046 0.00010 0.00002 0.00009 0.00001 0.00000 -0.00008 -0.00015 -0.00010 -0.00006 -0.00001 0.00223 0.00235 0.00204 0.00213 0.00225 0.00194 0.00011 0.00008 0.00006 0.00003 3.34202 3.50131 3.59408 2.83963 2.69155 2.68875 2.79852 2.33259 2.88624 2.09886 2.57073 2.80688 2.84601 2.07235 2.07697 2.08458 2.09393 1.89940 1.98434 1.95736 1.83603 1.82980 1.89973 1.95529 1.98228 1.88749 2.05027 2.34542 2.26348 2.07948 1.94020 1.92155 2.00100 1.85653 1.90419 1.82698 1.94541 2.15619 1.86104 2.26588 1.83792 1.92245 1.93044 1.92797 1.92260 1.92109 -2.07061 -0.00828 2.08696 -3.14037 -0.01111 -1.17156 3.08747 0.88062 -3.05297 1.15132 -0.97628 0.02664 -3.11280 2.12742 -1.01203 -1.96454 1.17921 3.11457 -0.03468 -0.02969 3.10424 2.56168 -1.55753 0.45145 -0.57706 1.58691 -2.68728 -3.11877 0.00944 0.02957 -3.12540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.005287 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.542684e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 7 7 8 8 9 10 12 12 12 9 10 10 7 11 7 12 11 8 13 9 10 11 14 15 16 17 1.7685 1.8529 1.9018 1.5027 1.4243 1.4228 1.4809 1.2344 1.5273 1.1107 1.3604 1.4853 1.506 1.0966 1.0991 1.1031 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 4 5 5 8 7 7 9 1 1 8 2 2 2 3 3 8 4 4 6 5 5 5 15 15 16 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 12 5 8 13 8 13 13 9 10 10 8 11 11 3 8 14 8 14 14 6 9 9 15 16 17 16 17 17 108.8286 113.6982 112.1493 105.1932 104.8354 108.8491 112.0305 113.5796 108.1468 117.483 134.37 129.6808 119.152 111.1658 110.0932 114.6317 106.3687 109.1146 104.6833 111.4707 123.5428 106.63 129.8227 105.3064 110.1472 110.6067 110.4639 110.1568 110.0702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 12 12 12 7 7 7 4 4 5 5 13 13 7 7 10 10 7 7 7 9 9 9 1 1 8 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 7 7 7 11 11 7 7 7 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 5 8 13 6 9 4 8 13 15 16 17 9 10 9 10 9 10 1 11 1 11 2 3 14 2 3 14 4 6 4 -118.635 -0.4712 119.5774 -179.9321 -0.6369 -67.1217 176.9049 50.4548 -174.8967 65.9917 -55.9108 1.5209 -178.3517 121.8869 -57.9856 -112.5594 67.5681 178.4602 -1.9814 -1.698 177.8604 146.6456 -89.375 25.7493 -33.185 90.7944 -154.0813 -178.6984 0.5367 1.6907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.42139999999995 AuxInfo=1/0/N:12,8,9,10,11,7,1,2,3,6,5,4/E:(8,9)/CRV:2.3,3.3,5.3,10.1/rA:17ClClClOOO1CC3C3CC3CHHHHH/rB:;;;;;s4s5;s7;s1s8;s2s3s8;s4s6s9;s5;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.516319 0.000000 3.526184 2.907181 0.000000 3.904324 4.794995 4.773451 0.000000 4.864220 3.859292 4.633094 2.358830 0.000000 3.123648 5.541847 5.533060 2.298797 4.389056 0.000000 3.971148 3.843738 3.827281 1.433391 1.418477 3.467196 0.000000 2.735059 2.685713 2.685451 2.300078 2.381963 3.431217 1.484588 0.000000 1.688434 3.287422 3.286994 2.294151 3.301202 2.395162 2.308816 1.329570 0.000000 3.341006 1.776205 1.776278 3.723842 3.046997 4.856537 2.588732 1.488491 2.542077 0.000000 2.766937 4.561323 4.550524 1.365702 3.294353 1.218546 2.289333 2.259500 1.464352 3.724412 0.000000 6.106026 5.255820 5.852432 2.852135 1.422186 5.023754 2.350084 3.661424 4.469283 4.377110 4.083851 0.000000 4.628231 4.453110 3.793239 2.070781 2.077967 4.129053 1.096788 2.137175 3.036877 2.904819 3.014183 2.599234 0.000000 4.406635 2.348311 2.346401 4.028267 2.808278 5.562217 2.666551 2.144898 3.409220 1.093583 4.365708 3.979812 2.742047 0.000000 6.843328 5.556864 6.528452 3.840125 2.046365 5.899353 3.283346 4.427215 5.279052 4.942571 4.985255 1.093367 3.583683 4.438732 0.000000 6.163339 5.865313 6.436987 2.565277 2.080499 4.539802 2.658874 4.017712 4.532481 5.010060 3.806871 1.094041 3.014835 4.796680 1.773047 0.000000 6.570285 5.716905 5.840790 3.242861 2.078163 5.525975 2.608922 3.984315 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AuxInfo=1/0/N:12,8,9,10,11,7,1,2,3,6,5,4/E:(8,9)/CRV:2.3,3.3,5.3,10.1/rA:17ClClClOOO1CC3C3CC3CHHHHH/rB:;;;;;s4s5;s7;s1s8;s2s3s8;s4s6s9;s5;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.439255 0.000000 4.353667 3.077609 0.000000 4.020384 5.135483 4.768278 0.000000 4.987688 4.329908 4.318746 2.427905 0.000000 3.213869 5.772485 5.931277 2.344141 4.498312 0.000000 4.086677 4.154678 3.595069 1.502729 1.422791 3.566908 0.000000 2.837313 2.816663 2.770051 2.407058 2.400250 3.561513 1.527327 0.000000 1.768492 3.367165 3.685507 2.350406 3.336826 2.484515 2.340408 1.360354 0.000000 3.541063 1.852928 1.901846 3.801843 2.968185 5.009215 2.575397 1.485306 2.623468 0.000000 2.826756 4.786070 4.829345 1.424261 3.391245 1.234355 2.380801 2.366047 1.506036 3.839279 0.000000 6.313982 5.780304 5.442079 2.998073 1.480910 5.224411 2.431284 3.761617 4.593947 4.345070 4.275179 0.000000 4.751578 4.751641 3.394550 2.084817 2.107942 4.184540 1.110667 2.218889 3.074796 2.967968 3.073550 2.654876 0.000000 4.538765 2.404419 2.424237 4.080775 2.564034 5.647684 2.665059 2.145022 3.438954 1.096630 4.433926 3.811175 2.991126 0.000000 6.998494 6.058043 6.036354 3.972430 2.064081 6.089644 3.325896 4.460561 5.355097 4.816276 5.151301 1.099088 3.627663 4.101235 0.000000 6.405047 6.405850 6.150616 2.723434 2.129617 4.771220 2.754988 4.152025 4.692667 5.021470 4.026488 1.103106 3.058911 4.658169 1.809032 0.000000 6.766367 6.176902 5.271826 3.382408 2.139142 5.715503 2.687995 4.082215 5.017942 4.548314 4.736304 1.108052 2.431315 3.989583 1.809722 1.812054 0.000000 0.6453440 0.5224545 0.3588053 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= 151 151 151 152 152 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4465 NPrTT= 21585 LenC2= 3929 LenP2D= 12691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1836.42805616664 -1836.34136013910 0.086696027542 -1836.52511184232 -0.183751703215 -1836.54168001113 -0.016568168809 -1836.61253480825 -0.070854797124 -1836.61674125208 -0.004206443829 -1836.61736357649 -0.000622324411 -1836.61746184552 -0.000098269024 -1836.61746901905 -0.000007173536 -1836.61756660289 -0.000097583843 -1836.61756660501 -0.000000002115 -1836.61756669713 -0.000000092125 -1836.61756695649 -0.000000259358 -1836.61756703797 -0.000000081475 -1836.61756703955 -0.000000001583 -1836.61756703963 -0.000000000077 -1836.61756703964 -0.000000000015 -1836.61756703966 -0.000000000022 -1836.61756704 18 1.831974721150e+03 -6.453980521851e+03 1.732753315506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16073767e-01 -1.65779560e+00 -6.79894460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 -0.027948762 0.025549649 0.009793406 -0.015784318 -0.006087193 0.038121567 -0.028157547 0.008935060 -0.033514920 0.041577683 -0.002197304 -0.012101666 -0.024309422 0.002604378 0.011323208 0.018783681 0.030515619 0.002659920 -0.011053948 -0.017695446 0.000331960 -0.025949054 -0.030451844 -0.001255596 0.012889943 -0.006630949 -0.003980306 0.033652482 -0.008635332 -0.003921680 -0.013022407 0.021518780 0.008710496 0.024133000 -0.011690018 0.001257676 0.006517363 -0.001739925 -0.010627130 0.001732897 -0.002444923 0.000427772 -0.001847163 -0.003452875 0.004091425 0.005618139 0.004942083 -0.001353500 0.003167433 -0.003039761 -0.009962631 0.041577683 0.016834546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1836.64108549642 -1836.64112829985 -0.000042803433 -1836.64112830330 -0.000000003448 -1836.64122308154 -0.000094778245 -1836.64122219614 0.000000885399 -1836.64122347738 -0.000001281237 -1836.64122355071 -0.000000073334 -1836.64122357622 -0.000000025508 -1836.64122357695 -0.000000000729 -1836.64122357705 -0.000000000097 -1836.64122357706 -0.000000000009 -1836.64122357706 0.000000000002 -1836.64122358 12 1.830810514560e+03 -6.377356946372e+03 1.695285045070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 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 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 -100.747859 -100.728880 -100.725456 -18.834413 -18.820144 -18.794610 -10.064848 -10.055668 -10.049972 -10.018916 -9.990073 -9.969400 -9.226553 -9.207565 -9.203852 -7.052966 -7.038809 -7.037154 -7.034100 -7.030108 -7.019565 -7.018788 -7.016146 -7.015362 -1.044990 -0.999913 -0.963052 -0.858693 -0.830804 -0.770706 -0.763125 -0.700139 -0.659266 -0.630659 -0.565849 -0.546456 -0.503078 -0.493371 -0.464997 -0.450566 -0.428372 -0.421654 -0.417316 -0.415380 -0.401898 -0.383981 -0.360091 -0.349970 -0.328095 -0.309334 -0.305455 -0.292830 -0.286322 -0.283620 -0.279977 -0.271887 -0.269476 -0.257375 -0.139989 -0.081177 -0.047915 -0.040175 -0.002353 0.027540 0.037040 0.074510 0.079973 0.096682 0.118198 0.132888 0.148456 0.153762 0.159962 0.176961 0.196505 0.217967 0.226926 0.233762 0.240963 0.255316 0.284882 0.287131 0.297568 0.308237 0.317067 0.340048 0.357777 0.366287 0.383706 0.420036 0.440439 0.442923 0.472057 0.485359 0.505672 0.552830 0.577294 0.587134 0.619814 0.642009 0.665811 0.680084 0.687764 0.701522 0.718285 0.737087 0.745898 0.748423 0.750507 0.782877 0.795761 0.829008 0.844789 0.855318 0.889834 0.906847 0.942387 0.980844 1.009029 1.023428 1.038103 1.065265 1.107772 1.130823 1.153161 1.188457 1.242012 1.603911 1.658216 1.740467 5.816716 5.846437 5.850736 5.864681 5.873216 5.876099 5.886023 5.898802 5.939034 8.599581 8.683591 8.860416 22.266653 22.438143 22.467730 22.511926 22.532550 22.672209 41.460368 41.488081 41.517109 217.475018 217.560209 217.777763 137.016789 137.016967 137.017051 29.115396 29.117406 29.116672 15.956287 15.959908 15.958987 15.954135 15.953238 15.958367 21.398644 21.398307 21.398654 20.478537 20.497795 20.499557 20.478609 20.479429 20.497701 20.498554 20.497615 20.498610 2.385135 2.580988 2.761131 2.138845 2.580689 2.641935 2.892952 1.941545 2.133357 1.910739 1.665828 1.997811 1.352424 1.801321 1.592238 1.901177 1.733914 1.623750 1.714795 1.602325 2.285940 1.760379 2.233536 1.935712 2.150812 2.335374 2.329652 2.394906 2.398918 2.496458 2.486854 2.285843 2.151165 2.443590 2.124731 2.813188 2.559677 2.790155 2.256943 1.975298 2.718240 1.512467 1.561931 1.712254 2.551411 1.494228 1.471954 1.874621 1.728890 1.516539 1.913982 1.384130 1.737929 1.484896 1.491599 1.305857 1.892823 2.098905 2.032220 2.111324 1.664534 1.659907 1.678349 2.750033 1.641008 1.716013 1.938065 2.764514 2.027351 2.685650 2.781276 3.060696 3.159210 3.200789 3.050229 2.840651 3.100504 2.802383 3.051079 3.042245 3.048080 2.764793 2.609031 2.699831 2.827477 2.789786 3.075439 2.962864 2.826733 2.859315 2.815493 3.157041 3.119191 3.469924 2.873245 2.946401 2.821832 3.236165 2.944378 3.243199 3.071294 3.037627 3.358068 5.200343 5.203563 5.231953 16.520545 16.513240 16.525469 16.568317 16.551181 16.537984 16.519541 16.576859 16.508356 34.761972 34.773356 34.917423 57.406313 57.398553 57.390829 57.396027 57.390889 57.397939 105.846619 105.849058 105.841688 561.689722 561.783441 562.043312 1.830810514560D+03 PT1832.700S 2017-05-23T22:56:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O C C C C C C H H H H H 0.133145 0.117098 0.105038 -0.169850 -0.215093 -0.172864 -0.191574 0.711646 -0.477986 -0.894777 0.263818 -0.518622 0.241577 0.362673 0.245822 0.251899 0.208049 0.00000 -18.79461 -10.06485 -10.05567 -10.04997 -10.01892 -9.99007 -9.96940 -9.22655 -9.20757 -9.20385 -7.05297 -7.03881 -7.03715 -7.03410 -7.03011 -7.01956 -7.01879 -7.01615 -7.01536 -1.04499 -0.99991 -0.96305 -0.85869 -0.83080 -0.77071 -0.76313 -0.70014 -0.65927 -0.63066 -0.56585 -0.54646 -0.50308 -0.49337 -0.46500 -0.45057 -0.42837 -0.42165 -0.41732 -0.41538 -0.40190 -0.38398 -0.36009 -0.34997 -0.32809 -0.30933 -0.30546 -0.29283 -0.28632 -0.28362 -0.27998 -0.27189 -0.26948 -0.25737 -0.13999 -0.08118 -0.04791 -0.04017 -0.00235 0.02754 0.03704 0.07451 0.07997 0.09668 0.11820 0.13289 0.14846 0.15376 0.15996 0.17696 0.19650 0.21797 0.22693 0.23376 0.24096 0.25532 0.28488 0.28713 0.29757 0.30824 0.31707 0.34005 0.35778 0.36629 0.38371 0.42004 0.44044 0.44292 0.47206 0.48536 0.50567 0.55283 0.57729 0.58713 0.61981 0.64201 0.66581 0.68008 0.68776 0.70152 0.71828 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-0.16614 -0.50355 -0.04514 -0.92001 -0.45354 0.66011 -0.99840 0.63536 -0.17686 -0.22158 -0.47265 0.95719 1.58259 -0.20640 0.35133 0.84928 0.46763 -0.14983 0.06132 0.26243 0.10508 -0.00944 -0.00010 0.00196 0.00485 -0.00090 0.00117 0.00415 0.01531 -0.00217 -0.00282 -0.00784 0.00677 0.00761 -0.00720 0.00870 -0.09515 -0.15226 -0.04234 -0.01524 -0.03423 0.00976 -0.00384 -0.00160 0.00145 0.00160 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22397 0.97537 1.00871 1.10491 0.91624 1.79174 1.79488 1.80023 0.22769 0.22735 0.22735 0.78863 0.82985 0.89269 0.71278 0.76305 0.89565 0.74386 1.22398 0.97469 1.01122 1.09448 0.91547 1.79230 1.80357 1.79088 0.22815 0.22720 0.22836 0.79019 0.93443 0.77125 0.74957 0.95570 0.69951 0.74387 1.22398 0.97468 1.01164 1.09086 0.92317 1.79822 1.80339 1.78491 0.22801 0.22750 0.22924 0.86178 0.92905 0.69036 0.88274 0.97499 0.60578 1.13251 0.85914 0.96318 0.88869 1.15738 0.98066 1.24960 0.37815 0.16337 0.43988 1.13240 0.85935 0.94862 0.89937 1.07698 1.13585 1.20073 0.29852 0.30874 0.38398 1.13258 0.85907 0.98637 0.84657 1.27249 1.07379 1.01701 0.39813 0.22777 0.35246 1.17455 0.81398 0.76081 0.59809 0.82545 0.74055 0.92443 0.03902 0.07008 0.18198 1.17435 0.81396 0.75854 0.28469 0.87765 0.90925 0.80225 -0.21126 -0.28696 0.17778 1.17444 0.81386 0.73877 0.78384 0.83671 0.89963 0.82122 0.09359 0.04366 0.22701 1.17456 0.81391 0.71197 1.02813 0.80500 0.98875 0.71776 0.13851 0.27152 0.10690 1.17460 0.81396 0.80404 0.19827 0.85968 0.84089 0.75234 0.12022 0.03405 0.14440 1.17437 0.81431 0.75175 0.67625 0.73911 0.93263 0.95651 0.08154 0.18616 0.18103 0.50804 0.24501 0.50195 0.13808 0.51228 0.24305 0.50999 0.23403 0.51168 0.27361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O C C C C C C H H H H H 0.075039 0.065201 0.015858 -0.212557 -0.244536 -0.166242 -0.128949 0.699744 -0.432723 -0.757011 0.257562 -0.493658 0.246948 0.359970 0.244666 0.255978 0.214711 0.00000 5.05503505e-01 -1.69777040e+00 -4.06100253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2849 -4.3153 -1.0322 4.6193 -91.5591 -93.0962 -89.4807 -13.1018 -2.3114 0.8780 -0.1804 -1.7176 1.8980 -13.1018 -2.3114 0.8780 155.2306 -27.7929 -0.8598 41.8296 -15.7383 6.2673 46.2650 7.0613 -1.3692 1.8533 -1999.9576 -1519.1229 -492.0921 -139.3413 20.5879 -137.1113 -116.5947 24.1157 -97.3904 -561.1890 -412.5980 -325.6602 -32.8445 0.3191 -19.6165 0 -1836.6412236 2.063E-9 1.512E-5 -0.1341478,-1.276967,1.4111149,-9.7408857,-1.7184389,0.6527866 C01 [X(C6H5Cl3O3)] 0.5055035 -1.6977704 -0.4061003 @ -0.000003966 0.000016588 -0.000001343 0.000008774 -0.000000979 -0.000012292 0.000009358 0.000007161 0.000005021 0.000022388 -0.000044375 -0.000009549 -0.000003246 -0.000016953 0.000009207 0.000016811 0.000002248 -0.000007002 -0.000003028 0.000034560 -0.000001165 0.000031845 -0.000019067 -0.000009640 0.000014395 0.000009852 -0.000002311 -0.000048824 0.000000529 0.000012184 -0.000028761 0.000027889 0.000016433 -0.000005105 -0.000000831 0.000003674 -0.000001913 -0.000003686 -0.000005858 -0.000000162 0.000001852 0.000004734 -0.000006724 -0.000003072 0.000003794 0.000001807 -0.000003910 -0.000002696 -0.000003648 -0.000007805 -0.000003190 226.42139999999995 AuxInfo=1/0/N:12,8,9,10,11,7,1,2,3,6,5,4/E:(8,9)/CRV:2.3,3.3,5.3,10.1/rA:17ClClClOOO1CC3C3CC3CHHHHH/rB:;;;;;s4s5;s7;s1s8;s2s3s8;s4s6s9;s5;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000057165 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H5Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.42139999999995 0 1 AuxInfo=1/0/N:12,8,9,10,11,7,1,2,3,6,5,4/E:(8,9)/CRV:2.3,3.3,5.3,10.1/rA:17ClClClOOO1CC3C3CC3CHHHHH/rB:;;;;;s4s5;s7;s1s8;s2s3s8;s4s6s9;s5;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14487.inp" -scrdir="/scratch/" chk=000057165-Freq.chk nprocshared=4 mem=3GB #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 000057165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 16 16 16 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000094 0.000033 0.093265 0.027297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.017116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.6201621414 154 344 154 58 58 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:12,8,9,10,11,7,1,2,3,6,5,4/E:(8,9)/CRV:2.3,3.3,5.3,10.1/rA:17ClClClOOO1CC3C3CC3CHHHHH/rB:;;;;;s4s5;s7;s1s8;s2s3s8;s4s6s9;s5;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.439254 0.000000 4.353667 3.077609 0.000000 4.020384 5.135484 4.768278 0.000000 4.987688 4.329908 4.318745 2.427905 0.000000 3.213869 5.772485 5.931277 2.344142 4.498312 0.000000 4.086677 4.154679 3.595069 1.502728 1.422791 3.566907 0.000000 2.837313 2.816664 2.770050 2.407058 2.400249 3.561513 1.527328 0.000000 1.768492 3.367165 3.685506 2.350407 3.336826 2.484515 2.340407 1.360354 0.000000 3.541063 1.852929 1.901846 3.801844 2.968184 5.009215 2.575397 1.485306 2.623468 0.000000 2.826756 4.786070 4.829344 1.424262 3.391245 1.234355 2.380801 2.366047 1.506036 3.839279 0.000000 6.313982 5.780305 5.442079 2.998073 1.480911 5.224411 2.431284 3.761618 4.593947 4.345070 4.275180 0.000000 4.751578 4.751642 3.394550 2.084817 2.107943 4.184540 1.110668 2.218889 3.074796 2.967968 3.073551 2.654877 0.000000 4.538765 2.404420 2.424237 4.080776 2.564035 5.647684 2.665060 2.145023 3.438954 1.096629 4.433927 3.811175 2.991126 0.000000 6.998493 6.058043 6.036353 3.972430 2.064081 6.089644 3.325896 4.460562 5.355097 4.816275 5.151301 1.099088 3.627663 4.101235 0.000000 6.405046 6.405850 6.150616 2.723434 2.129618 4.771220 2.754987 4.152025 4.692667 5.021469 4.026488 1.103106 3.058911 4.658169 1.809032 0.000000 6.766367 6.176903 5.271826 3.382408 2.139143 5.715503 2.687995 4.082215 5.017942 4.548314 4.736305 1.108052 2.431316 3.989584 1.809722 1.812054 0.000000 C6H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:12,8,9,10,11,7,1,2,3,6,5,4/E:(8,9)/CRV:2.3,3.3,5.3,10.1/rA:17ClClClOOO1CC3C3CC3CHHHHH/rB:;;;;;s4s5;s7;s1s8;s2s3s8;s4s6s9;s5;s7;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.6453440 0.5224545 0.3588053 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= 4465 NPrTT= 21585 LenC2= 3929 LenP2D= 12691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1836.45835441631 -1835.89194436522 0.566410051088 -1836.32120881671 -0.429264451491 -1836.60064606861 -0.279437251900 -1836.61722847607 -0.016582407462 -1836.63886464045 -0.021636164381 -1836.63956909851 -0.000704458060 -1836.64092456986 -0.001355471353 -1836.64097439142 -0.000049821559 -1836.64100948624 -0.000035094811 -1836.64101104742 -0.000001561188 -1836.64122182331 -0.000210775891 -1836.64122210638 -0.000000283063 -1836.64122201348 0.000000092900 -1836.64122218141 -0.000000167929 -1836.64122218638 -0.000000004975 -1836.64122218701 -0.000000000627 -1836.64122218708 -0.000000000073 -1836.64122218709 -0.000000000012 -1836.64122218709 0.000000000001 -1836.64122219 20 1.830810467312e+03 -6.377356973544e+03 1.695285121904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 402653184 MDV= 331333277 LenX= 331333277 LenY= 331309120 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= 11935 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095337. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.03D-14 1.85D-09 XBig12= 3.02D+02 1.07D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.03D-14 1.85D-09 XBig12= 1.54D+02 2.24D+00. 51 vectors produced by pass 2 Test12= 1.03D-14 1.85D-09 XBig12= 9.09D-01 1.59D-01. 51 vectors produced by pass 3 Test12= 1.03D-14 1.85D-09 XBig12= 1.54D-03 5.15D-03. 46 vectors produced by pass 4 Test12= 1.03D-14 1.85D-09 XBig12= 8.15D-07 1.15D-04. 7 vectors produced by pass 5 Test12= 1.03D-14 1.85D-09 XBig12= 9.14D-11 8.41D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.85D-09 XBig12= 1.96D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.906 0.699 126.635 -2.236 -6.202 77.084 172.101 -11.569 270.160 -8.088 -23.213 140.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT585.900S 2017-05-23T23:00:23.000+02:00 -100.74785 -100.72888 -100.72545 -18.83441 -18.82016 -18.79461 -10.06484 -10.05567 -10.04997 -10.01891 -9.99007 -9.96940 -9.22655 -9.20757 -9.20385 -7.05296 -7.03880 -7.03715 -7.03410 -7.03010 -7.01957 -7.01879 -7.01614 -7.01536 -1.04499 -0.99992 -0.96305 -0.85869 -0.83080 -0.77071 -0.76312 -0.70014 -0.65926 -0.63066 -0.56585 -0.54645 -0.50308 -0.49337 -0.46500 -0.45057 -0.42837 -0.42166 -0.41731 -0.41538 -0.40190 -0.38398 -0.36009 -0.34997 -0.32810 -0.30933 -0.30545 -0.29282 -0.28632 -0.28362 -0.27997 -0.27190 -0.26947 -0.25738 -0.13999 -0.08118 -0.04792 -0.04017 -0.00236 0.02753 0.03704 0.07451 0.07996 0.09668 0.11820 0.13289 0.14846 0.15375 0.15997 0.17695 0.19650 0.21797 0.22693 0.23377 0.24096 0.25531 0.28488 0.28713 0.29756 0.30825 0.31708 0.34004 0.35772 0.36628 0.38367 0.42005 0.44042 0.44289 0.47205 0.48536 0.50567 0.55282 0.57730 0.58715 0.61983 0.64202 0.66581 0.68010 0.68775 0.70153 0.71830 0.73709 0.74588 0.74844 0.75050 0.78287 0.79577 0.82900 0.84477 0.85534 0.88982 0.90681 0.94239 0.98082 1.00903 1.02345 1.03811 1.06527 1.10776 1.13083 1.15315 1.18846 1.24201 1.60389 1.65818 1.74045 5.81673 5.84639 5.85073 5.86470 5.87324 5.87607 5.88603 5.89881 5.93906 8.59959 8.68359 8.86041 22.26666 22.43815 22.46773 22.51192 22.53255 22.67221 41.46036 41.48807 41.51711 217.47502 217.56021 217.77777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O C C C C C C H H H H H 0.075040 0.065248 0.015856 -0.212578 -0.244417 -0.166244 -0.129205 0.699793 -0.432728 -0.757011 0.257603 -0.493667 0.246984 0.359964 0.244659 0.255982 0.214718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O O C C C C C C 0.075040 0.065248 0.015856 -0.212578 -0.244417 -0.166244 0.117780 0.699793 -0.432728 -0.397047 0.257603 0.221693 0.00000 -3.12650131e-01 -1.79014962e+00 2.60606589e-02 1.07905782e+02 6.99467636e-01 1.26634852e+02 -2.23591547e+00 -6.20216934e+00 7.70840584e+01 -7.1383 -3.0481 -0.0023 -0.0015 0.0007 6.0530 18.6593 57.5805 82.6767 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 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 18.0766 57.5800 82.6759 100.2399 122.5457 130.0644 161.0373 179.2013 215.6566 241.7076 303.5325 313.1246 339.7319 441.3683 491.6763 521.9140 554.7275 634.2256 662.1391 705.7337 717.7838 766.6544 856.8884 899.7333 935.0971 991.3018 1085.1428 1087.8727 1116.2314 1149.0689 1168.0674 1200.1990 1263.6151 1307.0694 1324.1736 1433.0220 1456.0893 1476.9974 1656.8509 1715.5246 2973.9320 2975.7733 3082.5703 3135.0658 3141.5492 16.1295 7.8696 5.7953 5.6989 2.0425 15.8543 3.2797 2.8410 12.7332 6.3083 18.7034 6.7237 10.6009 8.5680 9.8839 9.4947 7.6080 8.4044 9.5748 10.1750 8.0364 7.9026 11.5501 6.9615 7.1862 6.4458 4.1735 4.2843 1.3032 1.5252 1.6218 1.2792 1.4344 1.7751 1.3401 1.1445 1.0501 1.0518 10.3689 13.0342 1.0358 1.0827 1.0993 1.0880 1.1033 0.0031 0.0154 0.0233 0.0337 0.0181 0.1580 0.0501 0.0538 0.3489 0.2171 1.0153 0.3884 0.7209 0.9834 1.4078 1.5238 1.3794 1.9918 2.4733 2.9859 2.4395 2.7367 4.9967 3.3203 3.7022 3.7320 2.8955 2.9874 0.9567 1.1865 1.3037 1.0857 1.3494 1.7868 1.3844 1.3848 1.3118 1.3519 16.7707 22.6011 5.3972 5.6490 6.1545 6.3005 6.4154 0.4611 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