Gaussian 09 GINC-KIMIK2021 CBGUSER 000012573 EM64L-G09RevD.01 21-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 173.94396099999994 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClPC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1686.inp" -scrdir="/scratch/" chk=000012573.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 31 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 6 7 7 8 8 9 3 3 4 5 6 7 10 8 11 9 12 9 13 14 2.1035 2.1034 1.82 1.395 1.3949 1.3948 1.0867 1.3949 1.0875 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 4 4 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 98.0464 100.9387 100.9367 119.9873 120.0211 119.9917 120.0111 122.3409 117.6388 119.9972 121.2294 118.7735 119.9952 120.0284 119.9759 119.9982 120.0138 119.988 120.0067 120.0011 119.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 13 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 5 6 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 -60.008 120.0075 40.5102 -139.4742 -179.979 1.1533 0.0054 -178.8623 179.9833 -0.0267 -0.0011 179.9889 -0.0089 -179.7464 178.9112 -0.8263 0.0002 179.9793 -179.9901 -0.0109 0.008 -179.9311 179.7456 -0.1935 -0.0036 179.9355 -179.9828 -0.0437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2926 NPrTT= 13731 LenC2= 2667 LenP2D= 8740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.01779 0.02138 0.02155 0.02157 0.02157 0.02158 0.02161 0.02184 0.02240 0.08506 0.12402 0.16001 0.16005 0.16023 0.16060 0.16196 0.19731 0.21999 0.22148 0.23498 0.24383 0.24993 0.25031 0.28936 0.35132 0.35231 0.35270 0.35276 0.35880 0.42316 0.42423 0.46322 0.46466 0.46896 0.53221 RFO step: Lambda=-6.56778445D-09. 1 2 0.00019091 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.31221 4.31198 3.52649 2.67803 2.68332 2.66365 2.06882 2.67194 2.07337 2.67801 2.06955 2.66962 2.06925 2.07022 1.72214 1.72703 1.72595 2.16792 2.01467 2.10059 2.08677 2.09467 2.10174 2.08985 2.10519 2.08814 2.09877 2.09001 2.09440 2.09278 2.09005 2.10036 2.09760 2.09308 2.09251 -0.86885 2.27348 0.88204 -2.25882 -3.14076 0.00088 0.00007 -3.14148 3.14061 -0.00109 -0.00028 3.14120 0.00025 3.14159 -3.14139 -0.00005 0.00017 -3.14141 -3.14131 0.00030 -0.00036 3.14115 3.14149 -0.00020 0.00014 -3.14136 -3.14146 0.00022 -0.00003 0.00004 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00015 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00033 0.00035 0.00043 0.00045 0.00003 0.00007 0.00001 0.00005 -0.00005 -0.00005 -0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00016 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00013 -0.00012 -0.00012 -0.00011 0.00002 0.00005 0.00000 0.00004 -0.00006 0.00004 -0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00002 -0.00007 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00016 0.00023 0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00011 0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00020 0.00023 0.00031 0.00034 0.00004 0.00013 0.00001 0.00009 -0.00011 -0.00001 -0.00008 0.00002 0.00005 -0.00002 -0.00003 -0.00010 0.00008 0.00004 -0.00001 -0.00006 -0.00005 -0.00006 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00004 4.31205 4.31221 3.52652 2.67800 2.68330 2.66367 2.06881 2.67194 2.07337 2.67799 2.06955 2.66963 2.06924 2.07022 1.72225 1.72704 1.72592 2.16793 2.01464 2.10062 2.08677 2.09474 2.10168 2.08984 2.10522 2.08812 2.09876 2.09003 2.09440 2.09278 2.09006 2.10035 2.09761 2.09307 2.09251 -0.86865 2.27371 0.88235 -2.25848 -3.14071 0.00101 0.00008 -3.14138 3.14050 -0.00110 -0.00036 3.14122 0.00030 3.14157 -3.14142 -0.00015 0.00026 -3.14137 -3.14132 0.00024 -0.00040 3.14108 3.14151 -0.00019 0.00012 -3.14136 -3.14144 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.000827 0.000191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.158034e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 6 7 7 8 8 9 3 3 4 5 6 7 10 8 11 9 12 9 13 14 2.2819 2.2818 1.8661 1.4172 1.42 1.4095 1.0948 1.4139 1.0972 1.4171 1.0952 1.4127 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 1 1 2 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 4 4 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 98.6716 98.9516 98.8897 124.2129 115.4319 120.3552 119.5633 120.0158 120.421 119.7397 120.6186 119.6417 120.2508 119.7487 120.0005 119.9074 119.7511 120.3415 120.1836 119.9247 119.8917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 5 6 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 -49.7813 130.2607 50.5373 -129.4206 -179.9521 0.0507 0.0039 -179.9934 179.9438 -0.0627 -0.016 179.9776 0.0142 179.9998 -179.9885 -0.0029 0.0098 -179.9893 -179.9839 0.0171 -0.0204 179.9744 179.994 -0.0112 0.0083 -179.9865 -179.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.94396099999994 AuxInfo=1/0/N:9,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClPC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.176129 0.000000 2.103545 2.103388 0.000000 3.031581 3.031410 1.820049 0.000000 3.425805 3.230413 2.792203 1.394957 0.000000 4.090106 4.245545 2.792643 1.394928 2.416010 0.000000 4.671126 4.529367 4.094599 2.416172 1.394842 2.789900 0.000000 5.178029 5.301373 4.094897 2.416070 2.789646 1.394950 2.416008 0.000000 5.418106 5.417436 4.609851 2.789803 2.415755 2.416122 1.394699 1.394973 0.000000 3.201031 2.833186 2.960175 2.179113 1.086655 3.415897 2.129006 3.875531 3.383945 0.000000 4.373905 4.631770 2.941168 2.168277 3.409689 1.087483 3.877202 2.142171 3.393226 4.331788 0.000000 5.291459 5.070469 4.946644 3.400630 2.154456 3.876064 1.086170 3.400142 2.153771 2.442627 4.963348 0.000000 6.073813 6.260619 4.946951 3.400380 3.875718 2.154318 3.400092 1.086072 2.154064 4.961533 2.461703 4.296816 0.000000 6.435214 6.434986 5.695904 3.875855 3.399984 3.400263 2.153941 2.154093 1.086053 4.274368 4.286597 2.480435 2.480710 0.000000 1.7187767 0.6432217 0.5907932 -9.92875 -9.92802 -9.92693 -9.92476 -9.18900 -9.18643 -7.01366 -7.01108 -7.00145 -7.00086 -6.99901 -6.99819 -6.40904 -4.62801 -4.62578 -4.61707 -0.82510 -0.80140 -0.75793 -0.71206 -0.70564 -0.60056 -0.57425 -0.53863 -0.48433 -0.43511 -0.42608 -0.40158 -0.39873 -0.39668 -0.35481 -0.34241 -0.32843 -0.32347 -0.29470 -0.29035 -0.27555 -0.25633 -0.25040 -0.23597 -0.09807 -0.07812 -0.05830 -0.03135 0.02685 0.08435 0.10320 0.11832 0.12559 0.13992 0.14488 0.19545 0.20441 0.24683 0.25585 0.25676 0.28920 0.30779 0.31630 0.31971 0.33875 0.36016 0.36326 0.37044 0.37965 0.38881 0.39786 0.40632 0.42022 0.42377 0.44209 0.46310 0.51699 0.55520 0.57798 0.59250 0.60285 0.62099 0.62872 0.63942 0.68053 0.69025 0.70722 0.72584 0.75692 0.83767 0.84644 0.85267 0.89178 0.89795 0.94523 0.97862 1.00559 1.10013 1.14365 1.23203 1.29528 1.46982 4.55378 4.63401 4.67590 5.82984 5.86976 5.88098 5.89671 5.90269 5.93193 6.31535 8.59056 8.60483 22.27763 22.51995 22.53101 22.63066 22.65197 22.77249 166.69207 217.45613 217.47260 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 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 -100.70791 -100.70536 -76.43090 -9.93712 -9.93479 -9.92875 -9.92802 -9.92693 -9.92476 -9.18900 -9.18643 -7.01366 -7.01108 -7.00145 -7.00086 -6.99901 -6.99819 -6.40904 -4.62801 -4.62578 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22399 0.97422 1.01249 1.08242 0.94061 1.79986 1.80101 1.78709 0.22793 0.22811 0.22841 0.88197 0.89361 0.72375 0.95075 0.98762 0.67866 0.74386 1.22399 0.97426 1.01230 1.08306 0.93959 1.79962 1.79011 1.79825 0.22779 0.22825 0.22820 0.88052 0.76136 0.86001 0.94197 0.75463 0.91427 0.74272 1.22652 0.96352 1.01848 1.05958 1.02993 1.82999 1.82983 1.82297 0.16543 0.16525 0.16686 0.56109 0.55336 0.47252 0.19692 0.51906 0.29723 1.17432 0.81402 0.73966 0.56546 0.90002 0.92230 0.81995 -0.08604 0.10164 0.27522 1.17438 0.81402 0.75931 0.48809 0.94297 0.91918 0.75740 0.04986 0.06364 0.17979 1.17438 0.81405 0.75835 0.52293 0.91864 0.93424 0.76887 -0.03072 0.20875 0.21712 1.17439 0.81410 0.75893 0.50467 0.92099 0.93231 0.77001 -0.03356 0.15300 0.22705 1.17438 0.81413 0.75813 0.49860 0.92997 0.92164 0.77323 0.05992 0.06319 0.21566 1.17441 0.81411 0.76068 0.51561 0.95228 0.90831 0.75515 0.13843 -0.00485 0.20803 0.51627 0.20561 0.51834 0.22626 0.51891 0.23751 0.51873 0.23787 0.51922 0.23690 -3.8193 -0.4319 0.2694 3.8531 -74.8214 -68.8012 -78.8077 -0.6078 0.8437 -3.9106 -0.6779 5.3422 -4.6643 -0.6078 0.8437 -3.9106 -194.4713 4.7332 1.4367 -59.5561 -0.3471 0.2416 -53.1926 1.0720 -1.7350 1.0885 -1946.9994 -413.2369 -431.4289 -5.7380 9.8564 3.5163 -39.2061 2.8515 -27.6745 -394.2283 -428.6508 -146.4768 -25.0553 -0.6088 0.2730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.94396099999994 AuxInfo=1/0/N:9,7,8,5,6,4,3;1;2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;/rA:14Cl0Cl0P1C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.461775 0.000000 2.281924 2.281801 0.000000 3.164625 3.163088 1.866137 0.000000 3.485901 3.491562 2.909423 1.417152 0.000000 4.298393 4.289383 2.788295 1.419950 2.461388 0.000000 4.763060 4.765193 4.203114 2.442590 1.409545 2.830184 0.000000 5.389281 5.380182 4.126491 2.450988 2.837519 1.413929 2.452979 0.000000 5.579722 5.575255 4.685402 2.822695 2.451072 2.446791 1.417140 1.412701 0.000000 3.148794 3.163423 3.072290 2.181525 1.094774 3.452269 2.179009 3.932286 3.445562 0.000000 4.603602 4.591301 2.877237 2.192499 3.458169 1.097181 3.927356 2.176580 3.438755 4.362333 0.000000 5.351642 5.357078 5.080418 3.435340 2.172126 3.925342 1.095161 3.444235 2.181670 2.507307 5.022509 0.000000 6.313558 6.301557 4.962763 3.442768 3.932519 2.175961 3.447101 1.095000 2.181193 5.027284 2.499943 4.351218 0.000000 6.604204 6.599102 5.780558 3.918207 3.441682 3.439108 2.181147 2.176797 1.095515 4.348804 4.342128 2.511239 2.511812 0.000000 1.5109713 0.6100435 0.5535158 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 13731 LenC2= 2652 LenP2D= 8663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1492.27674595492 -1491.82388832426 0.452857630660 -1492.40653979174 -0.582651467487 -1492.41748896351 -0.010949171764 -1492.43937619515 -0.021887231640 -1492.44154668843 -0.002170493282 -1492.44240531004 -0.000858621607 -1492.44247609345 -0.000070783411 -1492.44247857813 -0.000002484684 -1492.44248046890 -0.000001890770 -1492.44252827566 -0.000047806757 -1492.44252838947 -0.000000113814 -1492.44252834287 0.000000046599 -1492.44252841755 -0.000000074680 -1492.44252841999 -0.000000002437 -1492.44252842002 -0.000000000033 -1492.44252842004 -0.000000000022 -1492.44252842002 0.000000000028 -1492.44252842 18 1.488370028494e+03 -4.837722241731e+03 1.205353910330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50262033e+00 -1.69931556e-01 1.05996876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 15 6 6 6 6 6 6 1 1 1 1 1 0.015752485 0.005662329 -0.049599587 0.016520288 0.041355850 0.024628785 -0.010778441 -0.060522742 0.030388271 0.003179070 0.009871394 -0.002847921 -0.003380609 0.014752412 -0.006950145 0.001893427 -0.014669258 0.005164260 -0.000754980 0.009739783 -0.003085838 -0.009069000 -0.006381726 0.001517679 -0.012450594 0.001251017 -0.000644865 0.006936998 0.001745763 0.000644627 0.003605469 -0.005449766 0.001980286 -0.001173822 0.005814316 -0.001861042 -0.003896108 -0.004571354 0.001273347 -0.006384182 0.001401981 -0.000607859 0.060522742 0.016385312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1492.46286994078 -1492.46289633700 -0.000026396227 -1492.46289517558 0.000001161425 -1492.46289672222 -0.000001546639 -1492.46289673135 -0.000000009134 -1492.46289673993 -0.000000008580 -1492.46289674005 -0.000000000123 -1492.46289674010 -0.000000000046 -1492.46289674008 0.000000000024 -1492.46289674 9 1.487542906656e+03 -4.787450349601e+03 1.180826684413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -100.698942 -100.698830 -76.447305 -9.949500 -9.944410 -9.937867 -9.937436 -9.935954 -9.934070 -9.177121 -9.177011 -7.002176 -7.002063 -6.990145 -6.990040 -6.989322 -6.989207 -6.419269 -4.638089 -4.636881 -4.629089 -0.808592 -0.765331 -0.732041 -0.709229 -0.704077 -0.602333 -0.574506 -0.539046 -0.481849 -0.433481 -0.427534 -0.403309 -0.388459 -0.378806 -0.347493 -0.337532 -0.329542 -0.311938 -0.279613 -0.278386 -0.267314 -0.256873 -0.250654 -0.250330 -0.122699 -0.121284 -0.065905 -0.050943 0.007172 0.070655 0.095007 0.111450 0.119485 0.131572 0.136106 0.187160 0.196249 0.236296 0.249344 0.255326 0.287680 0.306044 0.315211 0.315980 0.330502 0.347365 0.355673 0.360269 0.375694 0.383823 0.391039 0.396490 0.402119 0.418979 0.432129 0.461780 0.502074 0.551146 0.571593 0.587000 0.592639 0.605529 0.621755 0.639793 0.676231 0.685326 0.697087 0.717388 0.745258 0.813489 0.823204 0.846513 0.883527 0.893552 0.937893 0.966285 0.988752 1.089393 1.129497 1.214115 1.281494 1.453036 4.567677 4.630531 4.667286 5.834370 5.880357 5.885772 5.894153 5.909967 5.931326 6.269352 8.555651 8.582820 22.267079 22.506167 22.518531 22.608760 22.632697 22.741390 166.639954 217.408424 217.448252 137.017192 137.017192 106.130950 15.954965 15.955639 15.955329 15.956185 15.956069 15.955906 21.398762 21.398753 20.480683 20.480682 20.497335 20.497336 20.498231 20.498236 15.605074 14.670136 14.670638 14.680596 1.532186 2.574707 3.207335 1.801684 1.682377 1.999245 1.478836 1.738990 1.223140 1.400364 1.369193 1.189229 1.513507 1.699326 1.341700 1.602369 1.455646 1.852661 2.323684 2.015213 2.350992 1.322283 1.525468 2.295429 2.139445 2.628312 1.406310 1.686440 1.866695 1.678550 1.330385 1.180357 1.200632 1.350314 1.339674 1.076580 1.038031 1.327078 1.223180 1.312027 1.433956 1.418538 1.461796 1.471302 1.728666 1.805487 1.671839 1.655420 1.835352 1.609950 2.295514 2.305194 2.390167 1.794721 2.380390 1.918978 2.540230 2.289982 2.331083 2.948147 3.421446 3.293216 2.136702 2.356500 2.872778 3.314545 2.932057 3.297421 2.887146 3.730156 2.947660 3.053891 2.925465 2.984024 3.051479 3.002285 3.064550 2.631491 2.557440 2.625362 2.667529 2.883757 11.451440 11.467819 11.464802 16.529092 16.517818 16.550177 16.521051 16.534432 16.550113 25.419452 34.700118 34.728951 57.408784 57.408077 57.406287 57.393007 57.394385 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-0.17460 -0.00014 -0.00026 0.12982 -0.07926 0.05595 0.01252 0.00020 0.00006 0.00008 0.00005 -0.01272 -0.00005 -0.00580 -0.00003 0.00000 0.00949 -0.00010 0.06180 -0.07861 -0.01886 -0.04239 -0.02254 0.05500 -0.10148 0.11146 -0.00275 0.00003 0.01539 -0.00026 0.09327 0.00478 -0.01546 0.15680 -0.07104 0.00243 0.02118 0.00013 0.00333 0.00080 0.01165 -0.00081 0.08005 0.00046 0.01964 0.16428 -0.04184 0.07627 0.01979 0.00092 0.04901 -0.03833 -0.08968 0.00237 -0.03624 -0.00147 0.04531 0.00077 -0.03335 0.02465 0.15904 -0.14410 -0.11785 0.02926 0.01634 -0.95608 -0.11479 -0.94754 -0.14840 0.75153 -0.00003 0.00762 -0.00267 -0.00070 0.00003 -0.00437 -0.00001 0.00074 0.00005 0.01852 -0.00003 -0.00034 0.02209 0.01341 0.00041 0.00306 -0.00049 0.01271 0.00326 0.00000 0.00007 -0.00001 -0.00001 0.00004 -0.00090 -0.00008 -0.00019 0.00209 0.00187 0.00202 -0.00037 -0.00037 -0.00010 0.00011 0.00016 -0.00018 0.00006 0.00007 0.00037 0.00000 0.00036 -0.00010 -0.00134 -0.00075 -0.00001 -0.00982 0.00399 -0.00499 0.00329 0.00707 -0.08166 0.00936 0.00512 0.00965 -0.15143 -0.00012 -0.00021 0.11975 -0.07206 0.05583 0.03040 0.00053 0.00006 0.00011 0.00016 -0.00858 0.00024 -0.00670 -0.00013 0.00011 0.16163 -0.00063 0.69977 -0.92157 -0.22283 0.13268 0.14488 0.28224 -0.61905 1.22352 -0.07107 -0.00061 0.13860 0.00208 -0.48590 -0.02685 0.89291 2.29764 -1.47007 0.04645 0.18858 0.00032 -0.41319 0.16448 -0.09122 -0.00229 -0.45334 -0.00781 -0.14971 3.01036 -0.22877 -0.77470 1.53204 0.01026 1.34293 -1.50991 -0.52023 0.01467 -0.58806 -0.01996 -0.03131 0.00572 -0.25460 0.00851 -0.51149 0.25797 0.81749 1.19234 0.09366 2.38225 0.40033 3.40927 0.39779 -2.36626 -0.00028 -0.01182 -0.04701 0.01809 0.00025 -0.01366 -0.00101 -0.01561 -0.00003 -0.03418 0.00081 0.04210 -0.08321 -0.13984 -0.00852 0.03010 0.00780 -0.03753 -0.00701 0.00015 0.00793 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74387 1.22398 0.97441 1.01279 1.08381 0.94337 1.79974 1.80003 1.78657 0.22841 0.22864 0.22944 0.87453 0.87553 0.70353 0.97172 0.98914 0.73234 0.74387 1.22398 0.97441 1.01280 1.08376 0.94346 1.79990 1.79109 1.79535 0.22841 0.22917 0.22893 0.87649 0.76103 0.81601 0.97457 0.82397 0.89479 0.74281 1.22638 0.96558 1.01784 1.07867 1.02220 1.82834 1.82794 1.82033 0.16644 0.16692 0.16898 0.53093 0.51104 0.41453 0.19464 0.53603 0.33262 1.17441 0.81406 0.74024 0.60114 0.87643 0.90803 0.80958 -0.03075 0.08271 0.26682 1.17443 0.81406 0.76072 0.51724 0.93678 0.90314 0.75470 0.03195 0.07943 0.18285 1.17443 0.81408 0.75879 0.53386 0.90840 0.91987 0.76708 -0.03640 0.19434 0.22515 1.17443 0.81415 0.75904 0.51763 0.91046 0.92174 0.76904 -0.03368 0.14833 0.22825 1.17442 0.81416 0.75814 0.51407 0.91985 0.91002 0.77224 0.05811 0.06716 0.21554 1.17445 0.81415 0.76064 0.53180 0.94518 0.89417 0.75202 0.13373 0.00250 0.20525 0.51148 0.21551 0.51408 0.23786 0.51412 0.24560 0.51429 0.24578 0.51455 0.24607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl P C C C C C C H H H H H -0.201855 -0.201978 0.447759 -0.242683 -0.155304 -0.259625 -0.209388 -0.203714 -0.213884 0.273017 0.248061 0.240286 0.239925 0.239382 0.00000 -1.73479502e+00 -3.77598226e-01 1.17235643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4094 -0.9598 0.2980 4.5225 -76.2382 -67.9389 -80.0643 -2.0023 0.6997 -4.8576 -1.4911 6.8082 -5.3172 -2.0023 0.6997 -4.8576 -209.2831 5.7159 -2.2719 -59.6679 -2.0425 0.0889 -58.1351 1.1713 -1.9242 0.6726 -2057.1974 -402.5988 -538.8497 -8.8938 -1.1488 5.3020 -32.4964 -7.9621 -19.1769 -402.7919 -469.4583 -158.7339 -26.2206 -1.8126 1.8639 0 -1492.4628967 5.736E-9 1.271E-5 -1.1085837,5.0617633,-3.9531795,-1.4886468,0.5201824,-3.6115308 C01 [X(C6H5Cl2P1)] -1.734795 -0.3775982 0.1172356 @ -0.000008296 -0.000012880 0.000030511 0.000009683 0.000026850 0.000030318 -0.000003413 -0.000020419 -0.000042177 -0.000011553 0.000007463 0.000000034 0.000019736 -0.000016182 0.000014267 0.000007409 -0.000000182 -0.000010634 -0.000007167 0.000003634 -0.000008246 -0.000000865 -0.000003937 0.000005232 0.000004256 0.000006339 -0.000006873 -0.000005856 0.000002375 -0.000001718 -0.000005790 0.000000258 0.000001232 0.000002115 0.000000263 0.000000049 -0.000001566 0.000003414 -0.000006818 0.000001307 0.000003003 -0.000005178 173.94396099999994 AuxInfo=1/0/N:9,7,8,5,6,4,3;1;2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;/rA:14Cl0Cl0P1C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000012573 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H5Cl2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.94396099999994 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,3;1;2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;/rA:14Cl0Cl0P1C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27305.inp" -scrdir="/scratch/" chk=000012573-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 000012573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 31 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 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 (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| 0.000091 0.000035 0.023553 0.006156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.757218e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.6179111854 124 272 124 45 45 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.94396099999994 AuxInfo=1/0/N:9,7,8,5,6,4,3;1;2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;/rA:14Cl0Cl0P1C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.461774 0.000000 2.281923 2.281801 0.000000 3.164625 3.163089 1.866137 0.000000 3.485900 3.491562 2.909423 1.417152 0.000000 4.298393 4.289383 2.788295 1.419950 2.461388 0.000000 4.763060 4.765193 4.203113 2.442589 1.409545 2.830184 0.000000 5.389281 5.380181 4.126491 2.450987 2.837519 1.413928 2.452979 0.000000 5.579722 5.575255 4.685402 2.822695 2.451073 2.446790 1.417141 1.412702 0.000000 3.148794 3.163423 3.072289 2.181524 1.094774 3.452268 2.179008 3.932286 3.445562 0.000000 4.603601 4.591301 2.877237 2.192499 3.458170 1.097181 3.927356 2.176580 3.438755 4.362333 0.000000 5.351642 5.357078 5.080418 3.435340 2.172126 3.925341 1.095161 3.444235 2.181670 2.507307 5.022508 0.000000 6.313558 6.301557 4.962763 3.442767 3.932519 2.175961 3.447101 1.095000 2.181192 5.027283 2.499943 4.351217 0.000000 6.604204 6.599102 5.780558 3.918207 3.441682 3.439108 2.181147 2.176798 1.095515 4.348804 4.342128 2.511239 2.511812 0.000000 C6H5Cl2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.94396099999994 AuxInfo=1/0/N:9,7,8,5,6,4,3;1;2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;/rA:14Cl0Cl0P1C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 1.5109718 0.6100435 0.5535159 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= 2926 NPrTT= 13731 LenC2= 2652 LenP2D= 8663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1492.29927521059 -1491.65288258423 0.646392626356 -1492.40447417875 -0.751591594518 -1492.40287978074 0.001594398009 -1492.42901129630 -0.026131515562 -1492.46209479962 -0.033083503319 -1492.46233788062 -0.000243080998 -1492.46297163453 -0.000633753913 -1492.46299702645 -0.000025391916 -1492.46300031951 -0.000003293060 -1492.46290195559 0.000098363923 -1492.46290206265 -0.000000107063 -1492.46290204452 0.000000018128 -1492.46290216761 -0.000000123090 -1492.46290217302 -0.000000005407 -1492.46290217311 -0.000000000088 -1492.46290217315 -0.000000000039 -1492.46290217313 0.000000000014 -1492.46290217 18 1.487542696118e+03 -4.787449892629e+03 1.180826383152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 939524096 MDV= 909422578 LenX= 909422578 LenY= 909406761 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31029563. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.90D-15 2.22D-09 XBig12= 3.35D+02 1.00D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.90D-15 2.22D-09 XBig12= 6.38D+01 1.83D+00. 42 vectors produced by pass 2 Test12= 7.90D-15 2.22D-09 XBig12= 1.42D+00 3.25D-01. 42 vectors produced by pass 3 Test12= 7.90D-15 2.22D-09 XBig12= 1.95D-03 9.42D-03. 36 vectors produced by pass 4 Test12= 7.90D-15 2.22D-09 XBig12= 7.05D-07 1.22D-04. 7 vectors produced by pass 5 Test12= 7.90D-15 2.22D-09 XBig12= 6.94D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 7.90D-15 2.22D-09 XBig12= 1.38D-14 1.63D-08. 1 vectors produced by pass 7 Test12= 7.90D-15 2.22D-09 XBig12= 4.10D-17 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 215 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.775 -0.102 82.576 4.675 -0.375 95.126 270.853 -0.440 189.400 24.914 -0.914 213.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT299.800S 2017-04-21T09:45:17.000+02:00 -100.69895 -100.69883 -76.44731 -9.94950 -9.94442 -9.93787 -9.93745 -9.93596 -9.93408 -9.17713 -9.17701 -7.00218 -7.00207 -6.99015 -6.99004 -6.98933 -6.98921 -6.41928 -4.63809 -4.63689 -4.62910 -0.80860 -0.76534 -0.73205 -0.70923 -0.70408 -0.60234 -0.57451 -0.53905 -0.48186 -0.43348 -0.42754 -0.40331 -0.38846 -0.37881 -0.34750 -0.33754 -0.32954 -0.31194 -0.27961 -0.27839 -0.26732 -0.25687 -0.25066 -0.25033 -0.12270 -0.12129 -0.06591 -0.05095 0.00716 0.07065 0.09500 0.11144 0.11948 0.13157 0.13610 0.18714 0.19624 0.23629 0.24934 0.25522 0.28766 0.30604 0.31519 0.31599 0.33049 0.34735 0.35566 0.36027 0.37554 0.38381 0.39106 0.39647 0.40211 0.41897 0.43214 0.46181 0.50207 0.55116 0.57160 0.58699 0.59264 0.60552 0.62175 0.63981 0.67627 0.68530 0.69708 0.71740 0.74527 0.81346 0.82321 0.84652 0.88353 0.89355 0.93789 0.96631 0.98873 1.08935 1.12949 1.21411 1.28149 1.45305 4.56767 4.63052 4.66734 5.83437 5.88034 5.88577 5.89417 5.90994 5.93130 6.26934 8.55564 8.58281 22.26707 22.50616 22.51852 22.60875 22.63269 22.74138 166.63995 217.40842 217.44825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl P C C C C C C H H H H H -0.201874 -0.201979 0.447794 -0.242720 -0.155309 -0.259647 -0.209349 -0.203754 -0.213882 0.273038 0.248064 0.240281 0.239944 0.239394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl P C C C C C C -0.201874 -0.201979 0.447794 -0.242720 0.117729 -0.011584 0.030932 0.036190 0.025512 0.00000 1.73869331e+00 -1.77658316e-03 3.77841763e-01 1.43774613e+02 -1.02222122e-01 8.25758733e+01 4.67548320e+00 -3.75416234e-01 9.51262093e+01 -5.0603 0.0017 0.0026 0.0032 12.1609 15.0998 26.0096 78.9050 114.3969 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 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 25.1958 78.8855 114.3788 140.2916 211.8631 258.1250 387.8723 394.6192 395.2928 429.4946 481.9610 608.5108 682.2083 692.0135 755.8729 846.6980 925.5130 976.7069 983.6766 1005.0668 1017.6920 1075.6454 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