Gaussian 09 GINC-KIMIK2021 CBGUSER 000014089 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.99159999999995 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18ClClCC3C3C3CC3C3C3HHHHHHHH/rB:;s1;s3;s4;s4;s2s3;s5;s6;s8s9;s3;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27195.inp" -scrdir="/scratch/" chk=000014089.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 000014089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 7 4 7 11 5 6 8 12 9 13 14 15 10 16 10 17 18 1.8026 1.7841 1.4917 1.5399 1.097 1.3948 1.3948 1.3949 1.0868 1.3949 1.0848 1.0955 1.0941 1.3948 1.086 1.3949 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 4 4 7 3 3 5 4 4 8 4 4 9 2 2 2 3 3 14 5 5 10 6 6 10 8 8 9 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 7 11 7 11 11 5 6 6 8 12 12 9 13 13 3 14 15 14 15 15 10 16 16 10 17 17 9 18 18 109.4855 107.6893 105.7109 115.9818 109.5179 107.9534 120.0006 119.9976 120.0018 120.0009 120.7801 119.2189 120.0031 122.4232 117.5587 110.9986 106.4527 108.1842 110.1498 113.5562 107.1811 119.9977 120.0053 119.997 119.9962 120.0365 119.9666 120.0003 119.9993 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 1 1 7 7 11 11 1 1 1 4 4 4 11 11 11 3 3 6 6 3 3 5 5 4 4 12 12 4 4 13 13 5 5 16 16 6 6 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 6 5 6 5 6 2 14 15 2 14 15 2 14 15 8 12 8 12 9 13 9 13 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 87.9091 -92.0651 -150.0185 30.0073 -27.5693 152.4565 -177.2776 -59.6326 60.5814 59.7034 177.3484 -62.4376 -63.5673 54.0777 174.2917 -179.9731 -0.0633 0.0011 179.911 179.9809 1.4224 0.0067 -178.5518 -0.0114 179.9549 -179.9226 0.0437 -0.0043 -179.6809 178.6233 -1.0534 0.0138 179.9162 -179.9525 -0.0501 -0.006 -179.9084 179.6709 -0.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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= 3570 NPrTT= 17252 LenC2= 3332 LenP2D= 11366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.72D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00421 0.01717 0.02142 0.02156 0.02157 0.02157 0.02159 0.02165 0.02187 0.02202 0.03135 0.04102 0.05986 0.06045 0.11770 0.12688 0.15172 0.15999 0.16001 0.16005 0.16032 0.16202 0.16433 0.18044 0.20233 0.22003 0.22060 0.22861 0.23530 0.24085 0.26328 0.28950 0.34087 0.34146 0.34509 0.34668 0.35215 0.35264 0.35274 0.35496 0.36210 0.42227 0.42599 0.46159 0.46585 0.46731 0.50826 RFO step: Lambda=-1.13087248D-08. 1 2 0.00148585 0.00000095 0.00000084 0.00000040 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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.69127 3.58047 2.84365 2.88309 2.07912 2.67893 2.68191 2.66858 2.07248 2.66381 2.07094 2.07496 2.07552 2.67038 2.06983 2.67535 2.07012 2.07037 1.91375 1.79768 1.78792 2.05481 1.94953 1.93449 2.07796 2.12696 2.07826 2.10524 2.08594 2.09198 2.10087 2.09592 2.08630 1.89979 1.84419 1.85170 1.95059 1.97381 1.93597 2.09346 2.09299 2.09674 2.09817 2.09219 2.09283 2.09033 2.09701 2.09584 1.87810 -1.26051 -2.35904 0.78554 -0.09146 3.05312 -3.00805 -0.97779 1.22183 1.16768 -3.08524 -0.88563 -1.10685 0.92342 3.12303 3.13357 -0.00012 -0.01092 3.13857 -3.13649 0.02034 0.00808 -3.11827 0.00690 -3.13428 3.14057 -0.00061 -0.00126 -3.13975 3.12518 -0.01331 0.00007 3.14005 3.14125 -0.00195 -0.00287 3.14033 3.13562 -0.00437 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00030 0.00016 -0.00009 -0.00009 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00009 -0.00011 -0.00018 0.00026 0.00002 0.00001 -0.00005 0.00007 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00008 0.00002 -0.00010 -0.00005 -0.00001 0.00016 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00220 -0.00206 -0.00224 -0.00210 -0.00195 -0.00180 -0.00020 -0.00032 -0.00024 -0.00015 -0.00027 -0.00020 -0.00045 -0.00056 -0.00049 0.00018 0.00014 0.00004 -0.00001 -0.00015 -0.00027 0.00000 -0.00012 -0.00005 -0.00001 0.00000 0.00004 -0.00003 -0.00007 0.00009 0.00005 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00007 0.00004 -0.00026 -0.00001 0.00006 0.00007 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 0.00003 0.00003 -0.00002 -0.00012 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 0.00010 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00022 -0.00018 -0.00008 -0.00004 -0.00026 -0.00022 0.00011 0.00008 0.00006 0.00000 -0.00002 -0.00004 0.00014 0.00011 0.00009 -0.00002 0.00002 -0.00006 -0.00002 0.00003 0.00000 0.00006 0.00004 0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00005 0.00001 -0.00002 0.00004 0.00001 0.00005 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00014 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00007 -0.00003 -0.00014 0.00029 0.00000 -0.00011 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00011 -0.00013 0.00003 -0.00012 -0.00007 -0.00002 0.00026 -0.00010 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00242 -0.00224 -0.00232 -0.00213 -0.00220 -0.00202 -0.00009 -0.00023 -0.00018 -0.00015 -0.00029 -0.00024 -0.00031 -0.00045 -0.00040 0.00016 0.00015 -0.00002 -0.00003 -0.00012 -0.00027 0.00006 -0.00009 -0.00003 -0.00002 -0.00003 -0.00001 -0.00005 -0.00012 0.00010 0.00003 0.00005 0.00004 0.00003 0.00003 0.00000 0.00000 0.00007 0.00007 3.69131 3.58062 2.84363 2.88307 2.07914 2.67891 2.68190 2.66856 2.07247 2.66384 2.07091 2.07496 2.07550 2.67039 2.06982 2.67532 2.07012 2.07036 1.91368 1.79765 1.78777 2.05510 1.94952 1.93439 2.07795 2.12701 2.07823 2.10526 2.08594 2.09195 2.10089 2.09603 2.08616 1.89981 1.84407 1.85163 1.95057 1.97406 1.93587 2.09346 2.09301 2.09672 2.09815 2.09219 2.09283 2.09033 2.09699 2.09586 1.87568 -1.26275 -2.36136 0.78341 -0.09366 3.05110 -3.00814 -0.97802 1.22165 1.16753 -3.08553 -0.88587 -1.10715 0.92297 3.12264 3.13373 0.00003 -0.01094 3.13854 -3.13662 0.02007 0.00815 -3.11835 0.00687 -3.13430 3.14054 -0.00062 -0.00131 -3.13987 3.12528 -0.01328 0.00011 3.14010 3.14128 -0.00192 -0.00287 3.14033 3.13568 -0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.005222 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997813e-08 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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 7 4 7 11 5 6 8 12 9 13 14 15 10 16 10 17 18 1.9533 1.8947 1.5048 1.5257 1.1002 1.4176 1.4192 1.4122 1.0967 1.4096 1.0959 1.098 1.0983 1.4131 1.0953 1.4157 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 4 4 7 3 3 5 4 4 8 4 4 9 2 2 2 3 3 14 5 5 10 6 6 10 8 8 9 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 7 11 7 11 11 5 6 6 8 12 12 9 13 13 3 14 15 14 15 15 10 16 16 10 17 17 9 18 18 109.6499 102.9995 102.44 117.7318 111.6997 110.8383 119.0584 121.8661 119.0753 120.6215 119.5156 119.8614 120.3708 120.0875 119.536 108.8497 105.6643 106.0948 111.7608 113.0909 110.9229 119.9462 119.9196 120.1342 120.2162 119.8735 119.9101 119.7673 120.1497 120.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1 1 7 7 11 11 1 1 1 4 4 4 11 11 11 3 3 6 6 3 3 5 5 4 4 12 12 4 4 13 13 5 5 16 16 6 6 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 6 5 6 5 6 2 14 15 2 14 15 2 14 15 8 12 8 12 9 13 9 13 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 107.6069 -72.222 -135.163 45.0081 -5.2402 174.9308 -172.3486 -56.023 70.0057 66.903 -176.7714 -50.7428 -63.4176 52.9079 178.9366 179.5405 -0.0072 -0.6257 179.8266 -179.7079 1.1652 0.4632 -178.6636 0.3955 -179.5809 179.9416 -0.0348 -0.0722 -179.8943 179.0595 -0.7626 0.0038 179.9117 179.9801 -0.1119 -0.1643 179.9276 179.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.99159999999995 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22404 0.97404 1.01178 1.08132 0.93100 1.80214 1.78919 1.79702 0.22752 0.22856 0.22784 0.91389 0.74931 0.85029 0.94822 0.67856 0.82200 0.74382 1.22406 0.97375 1.01212 1.08304 0.91916 1.80297 1.78859 1.79693 0.22734 0.22837 0.22780 0.92571 0.74445 0.84955 0.95651 0.65986 0.82470 1.17439 0.81391 0.72054 0.81375 0.91222 0.78046 0.90926 0.11214 0.07968 0.27340 1.17433 0.81399 0.75728 0.31784 0.89217 0.84929 0.87764 -0.20004 0.01565 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166.99159999999995 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18ClClCC3C3C3CC3C3C3HHHHHHHH/rB:;s1;s3;s4;s4;s2s3;s5;s6;s8s9;s3;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.499375 0.000000 1.953338 2.790242 0.000000 2.838449 3.342152 1.504795 0.000000 3.797672 4.096704 2.519187 1.417627 0.000000 3.457767 3.876303 2.556066 1.419204 2.445241 0.000000 2.735673 1.894705 1.525666 2.593974 3.763183 3.124110 0.000000 4.963435 5.108229 3.824683 2.458300 1.412153 2.826744 4.950049 0.000000 4.703327 4.931658 3.845046 2.454410 2.820922 1.409629 4.479973 2.446971 0.000000 5.339792 5.467080 4.344123 2.839661 2.446082 2.449501 5.242600 1.413104 1.415736 0.000000 2.439657 3.003208 1.100223 2.167762 2.611197 3.468785 2.175406 4.020998 4.621021 4.844075 0.000000 3.965590 4.259220 2.712938 2.178151 1.096710 3.438995 4.019441 2.176966 3.917632 3.439164 2.336993 0.000000 3.366842 3.895997 2.782732 2.185069 3.441744 1.095892 2.903264 3.922511 2.170510 3.438978 3.846621 4.349017 0.000000 2.849561 2.432898 2.185273 3.529704 4.614596 4.149693 1.098020 5.891882 5.531937 6.277242 2.496797 4.686868 3.851907 0.000000 3.011329 2.439266 2.201890 2.854731 4.199887 2.853539 1.098317 5.199023 4.183266 5.194543 3.109279 4.688779 2.277484 1.809221 0.000000 5.816278 5.886381 4.694845 3.448347 2.176432 3.922046 5.872646 1.095307 3.441321 2.179591 4.694817 2.504532 5.017814 6.764502 6.215054 0.000000 5.420069 5.618345 4.727383 3.445533 3.916373 2.173793 5.163430 3.439524 1.095462 2.179682 5.593452 5.013083 2.495540 6.205697 4.662704 4.346866 0.000000 6.381329 6.435148 5.439689 3.935249 3.439925 3.441521 6.308490 2.179993 2.181646 1.095591 5.917844 4.345287 4.341604 7.355570 6.208832 2.513251 2.511149 0.000000 1.1071052 0.6962757 0.5140320 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= 130 130 130 130 130 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= 3570 NPrTT= 17252 LenC2= 3321 LenP2D= 11254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.05D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1229.02573377802 -1229.07188982632 -0.046156048300 -1229.15800215446 -0.086112328135 -1229.16302282401 -0.005020669551 -1229.16647087358 -0.003448049575 -1229.16660795761 -0.000137084022 -1229.16664043215 -0.000032474541 -1229.16664198023 -0.000001548081 -1229.16673007174 -0.000088091512 -1229.16673011542 -0.000000043682 -1229.16673002461 0.000000090814 -1229.16673027533 -0.000000250722 -1229.16673027711 -0.000000001784 -1229.16673027721 -0.000000000102 -1229.16673027722 -0.000000000005 -1229.16673027722 -0.000000000005 -1229.16673028 16 1.225590863778e+03 -4.216597290524e+03 1.105802058677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.09589058e-01 2.62711933e-02 -1.74352156e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012316498 -0.033191070 -0.022373160 -0.004816413 0.031210902 0.020291614 0.003678076 0.028115908 0.020405737 0.010971172 0.003676746 -0.001296292 -0.002392208 -0.005237403 0.008007737 -0.004712634 0.005694540 -0.010657756 0.008302958 -0.027848902 -0.014565432 -0.006641093 -0.005473668 0.007098155 -0.002578929 0.005725546 -0.007531513 -0.012917475 0.003030294 -0.001105119 0.001543662 -0.001904553 0.003519987 0.003954744 -0.003893036 0.004318644 0.007037524 0.001968571 -0.001905568 0.002588339 -0.004056001 0.000734929 -0.003737966 -0.000985420 -0.004197066 -0.004258698 -0.002657203 0.004129829 -0.001872530 0.004246178 -0.004451789 -0.006465028 0.001578569 -0.000422937 0.033191070 0.011011938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1229.17920808838 -1229.17975438879 -0.000546300410 -1229.17975417211 0.000000216671 -1229.17975618732 -0.000002015205 -1229.17983812339 -0.000081936069 -1229.17983806521 0.000000058182 -1229.17983818946 -0.000000124254 -1229.17983837221 -0.000000182746 -1229.17983838308 -0.000000010873 -1229.17983838346 -0.000000000377 -1229.17983838351 -0.000000000050 -1229.17983838350 0.000000000004 -1229.17983838 12 1.224905157661e+03 -4.180108733609e+03 1.088009717248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -100.695235 -100.690525 -9.985465 -9.972077 -9.934590 -9.921741 -9.921352 -9.920903 -9.919770 -9.919639 -9.173767 -9.168944 -6.999682 -6.994433 -6.986002 -6.985521 -6.981483 -6.981090 -0.811698 -0.781638 -0.753274 -0.700315 -0.689353 -0.654099 -0.590084 -0.560898 -0.531095 -0.480538 -0.446354 -0.423737 -0.411824 -0.409034 -0.389529 -0.384878 -0.368198 -0.350736 -0.328883 -0.320391 -0.313172 -0.267988 -0.263207 -0.258395 -0.257451 -0.239764 -0.234364 -0.086306 -0.050985 -0.042750 0.001902 0.079570 0.084499 0.087922 0.099728 0.120200 0.129837 0.132945 0.147347 0.165813 0.170880 0.201818 0.216973 0.217569 0.246895 0.259709 0.268963 0.279586 0.294544 0.302722 0.309496 0.331389 0.340713 0.348990 0.357098 0.359626 0.385111 0.390634 0.393491 0.411750 0.413688 0.427800 0.434104 0.473616 0.483849 0.503805 0.534449 0.593368 0.604635 0.611157 0.619171 0.635197 0.653401 0.683122 0.701081 0.723237 0.725595 0.748631 0.775908 0.848487 0.872212 0.900560 0.912707 0.937181 0.964909 0.998431 1.013948 1.065034 1.084467 1.108948 1.149779 1.176724 1.207303 1.276736 1.307737 1.477974 5.895560 5.900070 5.910071 5.912691 5.918666 5.934321 8.587405 8.727027 22.280838 22.480304 22.538457 22.541726 22.598106 22.641061 22.666265 22.761510 217.451432 217.607091 137.017152 137.017125 15.958343 15.957475 15.955464 15.954801 15.954807 15.956063 15.955801 15.955985 21.398481 21.398648 20.479731 20.480476 20.497474 20.498151 20.497199 20.497741 1.731840 1.820457 2.744773 2.120371 1.615304 2.303628 1.596023 1.447457 1.490943 1.000149 1.203258 1.404911 1.250711 1.604297 1.349196 1.364969 1.295488 1.602225 1.295114 1.544503 1.421726 2.282514 2.208624 2.321045 2.358607 1.173079 1.470446 2.184547 1.423862 2.112337 2.097873 1.171380 1.524822 1.206720 1.313834 1.182389 1.296793 1.186453 1.262503 1.426676 1.274399 1.408814 1.086478 1.080634 1.229406 1.266371 1.211962 1.388558 1.476654 1.381441 1.483389 1.427547 2.014342 1.853124 1.952844 1.858126 2.136754 1.751655 1.545196 2.250755 1.979422 1.802692 1.640333 1.968452 1.913587 2.266165 2.349762 2.261910 3.136094 2.937315 2.643480 2.624571 2.015254 2.879990 3.061138 2.927436 3.022164 3.158986 2.884981 3.067654 2.931696 2.964688 2.995489 3.194500 2.979196 3.265211 3.116327 3.001564 3.006592 2.812557 2.597517 2.755758 2.679304 2.698611 2.684708 2.919900 16.520306 16.528380 16.542742 16.519708 16.534157 16.577451 34.727478 34.784708 57.409841 57.411457 57.405876 57.401319 57.392737 57.384561 57.396495 57.381241 561.626259 561.796113 1.224905157661D+03 PT865.100S 2017-04-20T12:00:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl C C C C C C C C H H H H H H H H -0.000553 0.011273 -0.589748 0.606739 -0.394577 -0.334201 -0.649499 -0.227895 -0.247807 -0.238715 0.303940 0.243165 0.235139 0.298198 0.278338 0.235169 0.234013 0.237022 0.00000 -9.92174 -9.92135 -9.92090 -9.91977 -9.91964 -9.17377 -9.16894 -6.99968 -6.99443 -6.98600 -6.98552 -6.98148 -6.98109 -0.81170 -0.78164 -0.75327 -0.70031 -0.68935 -0.65410 -0.59008 -0.56090 -0.53110 -0.48054 -0.44635 -0.42374 -0.41182 -0.40903 -0.38953 -0.38488 -0.36820 -0.35074 -0.32888 -0.32039 -0.31317 -0.26799 -0.26321 -0.25840 -0.25745 -0.23976 -0.23436 -0.08631 -0.05099 -0.04275 0.00190 0.07957 0.08450 0.08792 0.09973 0.12020 0.12984 0.13295 0.14735 0.16581 0.17088 0.20182 0.21697 0.21757 0.24689 0.25971 0.26896 0.27959 0.29454 0.30272 0.30950 0.33139 0.34071 0.34899 0.35710 0.35963 0.38511 0.39063 0.39349 0.41175 0.41369 0.42780 0.43410 0.47362 0.48385 0.50381 0.53445 0.59337 0.60463 0.61116 0.61917 0.63520 0.65340 0.68312 0.70108 0.72324 0.72560 0.74863 0.77591 0.84849 0.87221 0.90056 0.91271 0.93718 0.96491 0.99843 1.01395 1.06503 1.08447 1.10895 1.14978 1.17672 1.20730 1.27674 1.30774 1.47797 5.89556 5.90007 5.91007 5.91269 5.91867 5.93432 8.58741 8.72703 22.28084 22.48030 22.53846 22.54173 22.59811 22.64106 22.66626 22.76151 217.45143 217.60709 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 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 -100.69523 -100.69053 -9.98547 -9.97208 -9.93459 -9.92174 -9.92135 -9.92090 -9.91977 -9.91964 -9.17377 -9.16894 -6.99968 -6.99443 -6.98600 -6.98552 -6.98148 -6.98109 -0.81170 -0.78164 -0.75327 -0.70031 -0.68935 -0.65410 -0.59008 -0.56090 -0.53110 -0.48054 -0.44635 -0.42374 -0.41182 -0.40903 -0.38953 -0.38488 -0.36820 -0.35074 -0.32888 -0.32039 -0.31317 -0.26799 -0.26321 -0.25840 -0.25745 -0.23976 -0.23436 -0.08631 -0.05099 -0.04275 0.00190 0.07957 0.08450 0.08792 0.09973 0.12020 0.12984 0.13295 0.14735 0.16581 0.17088 0.20182 0.21697 0.21757 0.24689 0.25971 0.26896 0.27959 0.29454 0.30272 0.30950 0.33139 0.34071 0.34899 0.35710 0.35963 0.38511 0.39063 0.39349 0.41175 0.41369 0.42780 0.43410 0.47362 0.48385 0.50381 0.53445 0.59337 0.60463 0.61116 0.61917 0.63520 0.65340 0.68312 0.70108 0.72324 0.72560 0.74863 0.77591 0.84849 0.87221 0.90056 0.91271 0.93718 0.96491 0.99843 1.01395 1.06503 1.08447 1.10895 1.14978 1.17672 1.20730 1.27674 1.30774 1.47797 5.89556 5.90007 5.91007 5.91269 5.91867 5.93432 8.58741 8.72703 22.28084 22.48030 22.53846 22.54173 22.59811 22.64106 22.66626 22.76151 217.45143 217.60709 -0.00002 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.11685 0.00000 0.00103 0.00000 0.00000 0.00006 0.00003 0.01183 0.00654 -0.02238 0.01897 -0.00192 0.01478 0.00487 0.00059 -0.00486 -0.00174 0.00088 -0.00187 -0.00234 0.00731 0.00072 0.00087 -0.00090 -0.00249 -0.00160 -0.00124 -0.00068 -0.00002 0.00003 -0.00018 0.00005 0.00016 0.00106 -0.00657 0.00091 0.00265 -0.00397 0.00023 0.00011 -0.00052 0.00327 -0.00108 -0.00167 -0.00096 -0.00064 0.00021 -0.00132 0.00028 0.00112 0.00237 -0.00575 0.00215 0.00000 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-0.02533 0.01209 -0.00004 0.01064 0.01064 -0.00111 -0.00386 0.00390 0.00176 0.00125 0.01481 -0.22804 0.26338 -0.63507 -0.03772 -0.60021 0.11614 0.21553 0.41020 0.56354 0.00921 0.33647 -0.94986 -0.51650 -0.43016 -0.32483 0.26214 -0.10238 -0.31918 -0.53710 -0.01923 0.26365 -0.50723 0.00181 2.34889 1.61039 0.22825 -0.51509 0.41504 0.28765 0.21397 0.52779 -0.20609 0.22502 0.06387 0.53736 -0.33012 3.39578 1.45765 -0.27321 0.64906 -0.75251 -0.50684 0.34628 0.40161 -0.39134 -0.79636 0.18472 0.00749 -0.00569 -0.34560 -0.68075 -0.47501 0.22104 0.66374 -0.78026 0.26237 1.09001 -0.17979 -1.50033 1.14220 2.36889 -1.85437 -2.24382 0.02103 -2.22976 -0.01278 -0.04639 -0.02091 -0.01838 -0.02595 -0.02108 0.05254 -0.00748 -0.08817 0.07865 -0.08029 -0.05992 -0.05130 0.05922 0.02999 -0.03676 0.01094 -0.00082 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22401 0.97432 1.01215 1.08186 0.93471 1.80127 1.79250 1.79314 0.22799 0.22891 0.22871 0.89810 0.78363 0.79391 0.96189 0.80168 0.79224 0.74384 1.22403 0.97407 1.01233 1.08357 0.92710 1.80285 1.79251 1.79182 0.22777 0.22862 0.22859 0.91945 0.78723 0.77965 0.98163 0.79016 0.75853 1.17456 0.81387 0.72953 0.81323 0.90150 0.78918 0.83602 0.09854 0.11524 0.27762 1.17438 0.81405 0.75765 0.35230 0.88086 0.82381 0.88803 -0.20246 0.03148 -0.15518 1.17441 0.81405 0.75569 0.55412 0.91667 0.80637 0.88315 0.09321 0.22407 0.19139 1.17439 0.81404 0.75394 0.55108 0.92652 0.80103 0.88349 0.09375 0.18353 0.16126 1.17449 0.81407 0.73564 0.76478 0.94629 0.80409 0.83127 0.20360 0.11164 0.16922 1.17442 0.81415 0.75661 0.52007 0.91903 0.80232 0.88367 0.05290 0.17212 0.12034 1.17441 0.81414 0.75651 0.52456 0.91142 0.80692 0.88686 -0.00923 0.21634 0.14422 1.17444 0.81416 0.75792 0.53392 0.93665 0.79477 0.86559 0.14185 0.17023 0.04387 0.51142 0.18952 0.51545 0.25018 0.51588 0.25409 0.50827 0.20030 0.51000 0.21238 0.51542 0.25217 0.51545 0.25412 0.51528 0.25083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl C C C C C C C C H H H H H H H H -0.074878 -0.053739 -0.549300 0.635070 -0.413133 -0.343018 -0.555069 -0.215632 -0.226148 -0.233389 0.299055 0.234372 0.230033 0.291427 0.277623 0.232413 0.230429 0.233885 0.00000 -5.55695775e-01 9.00882693e-02 -1.73804887e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4124 0.2290 -0.0442 1.4316 -66.8420 -79.4318 -70.8797 -1.2294 -1.5371 -8.9933 5.5425 -7.0473 1.5048 -1.2294 -1.5371 -8.9933 -114.9871 3.3550 -3.3957 -42.3823 3.2264 -2.6479 -39.4390 1.0157 -0.7289 -3.7264 -1651.2057 -743.2917 -489.1228 -21.8465 -47.5813 0.9941 -113.1065 -32.5314 -126.4489 -448.7410 -377.4005 -190.3185 -74.3820 -8.4710 -2.2360 0 -1229.1798384 6.525E-9 1.488E-5 4.1207238,-5.2394799,1.1187561,-0.9140183,-1.142833,-6.6863301 C01 [X(C8H8Cl2)] -0.5556958 0.0900883 -0.0173805 @ -0.000003150 0.000026898 0.000005119 -0.000006191 0.000009431 0.000034453 -0.000008588 0.000001208 -0.000036864 -0.000016187 -0.000019026 0.000032501 0.000016305 -0.000011992 -0.000028680 0.000021634 0.000001166 0.000012200 -0.000010194 -0.000024381 -0.000017549 -0.000003875 -0.000011183 -0.000007728 -0.000007624 0.000009777 -0.000005156 0.000003852 -0.000002181 -0.000001984 0.000011861 -0.000003129 -0.000002637 -0.000004604 -0.000014043 -0.000014373 -0.000013505 0.000016928 0.000004302 0.000003670 0.000014450 0.000007288 0.000016333 0.000022359 0.000020080 -0.000000669 -0.000020419 -0.000014807 0.000000288 0.000012056 0.000012260 0.000000643 -0.000007921 0.000001575 166.99159999999995 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18ClClCC3C3C3CC3C3C3HHHHHHHH/rB:;s1;s3;s4;s4;s2s3;s5;s6;s8s9;s3;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000014089 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.99159999999995 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18ClClCC3C3C3CC3C3C3HHHHHHHH/rB:;s1;s3;s4;s4;s2s3;s5;s6;s8s9;s3;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19838.inp" -scrdir="/scratch/" chk=000014089-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 000014089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000041 0.099787 0.035605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.854942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.0140226091 132 296 132 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 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 0 166.99159999999995 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18ClClCC3C3C3CC3C3C3HHHHHHHH/rB:;s1;s3;s4;s4;s2s3;s5;s6;s8s9;s3;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.499375 0.000000 1.953338 2.790241 0.000000 2.838449 3.342153 1.504795 0.000000 3.797672 4.096704 2.519187 1.417626 0.000000 3.457767 3.876302 2.556066 1.419203 2.445241 0.000000 2.735673 1.894705 1.525666 2.593974 3.763183 3.124109 0.000000 4.963435 5.108229 3.824683 2.458300 1.412153 2.826744 4.950049 0.000000 4.703327 4.931658 3.845047 2.454410 2.820922 1.409629 4.479973 2.446972 0.000000 5.339792 5.467079 4.344122 2.839660 2.446082 2.449500 5.242599 1.413105 1.415735 0.000000 2.439656 3.003209 1.100222 2.167762 2.611197 3.468784 2.175407 4.020998 4.621021 4.844074 0.000000 3.965590 4.259220 2.712938 2.178151 1.096711 3.438995 4.019441 2.176966 3.917632 3.439164 2.336992 0.000000 3.366842 3.895997 2.782733 2.185069 3.441744 1.095893 2.903263 3.922512 2.170510 3.438978 3.846621 4.349018 0.000000 2.849561 2.432898 2.185273 3.529705 4.614596 4.149693 1.098021 5.891882 5.531937 6.277242 2.496798 4.686868 3.851907 0.000000 3.011329 2.439266 2.201891 2.854732 4.199887 2.853539 1.098317 5.199023 4.183267 5.194543 3.109280 4.688780 2.277484 1.809222 0.000000 5.816278 5.886381 4.694845 3.448347 2.176432 3.922046 5.872646 1.095307 3.441321 2.179592 4.694817 2.504533 5.017815 6.764503 6.215055 0.000000 5.420069 5.618344 4.727383 3.445533 3.916373 2.173793 5.163429 3.439525 1.095462 2.179681 5.593451 5.013083 2.495540 6.205697 4.662704 4.346867 0.000000 6.381328 6.435147 5.439688 3.935249 3.439925 3.441521 6.308489 2.179993 2.181646 1.095591 5.917843 4.345287 4.341604 7.355570 6.208832 2.513251 2.511149 0.000000 C8H8Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.99159999999995 AuxInfo=1/0/N:10,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18ClClCC3C3C3CC3C3C3HHHHHHHH/rB:;s1;s3;s4;s4;s2s3;s5;s6;s8s9;s3;s5;s6;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 1.1071051 0.6962758 0.5140320 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= 3570 NPrTT= 17252 LenC2= 3321 LenP2D= 11254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.05D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1229.05381836025 -1229.08636079442 -0.032542434171 -1229.16557536692 -0.079214572500 -1229.17444509466 -0.008869727737 -1229.17949520385 -0.005050109190 -1229.17971156573 -0.000216361880 -1229.17977553456 -0.000063968833 -1229.17978146488 -0.000005930318 -1229.17982531844 -0.000043853558 -1229.17982552543 -0.000000206992 -1229.17982548570 0.000000039728 -1229.17982559675 -0.000000111046 -1229.17982559813 -0.000000001377 -1229.17982559849 -0.000000000361 -1229.17982559847 0.000000000021 -1229.17982559848 -0.000000000010 -1229.17982560 16 1.224905104926e+03 -4.180108678605e+03 1.088009725472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712801. 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= 8778 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= 6.87D-15 1.75D-09 XBig12= 2.25D+02 9.23D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 4.57D+01 1.56D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 2.24D-01 6.70D-02. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 7.65D-05 1.05D-03. 38 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 2.98D-08 2.24D-05. 4 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 2.60D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 6.14D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.557 14.767 92.069 0.695 3.997 90.599 212.255 41.683 172.650 1.628 14.359 182.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.700S 2017-04-20T12:02:48.000+02:00 -100.69524 -100.69052 -9.98546 -9.97207 -9.93459 -9.92175 -9.92136 -9.92091 -9.91978 -9.91965 -9.17377 -9.16894 -6.99968 -6.99443 -6.98600 -6.98552 -6.98147 -6.98108 -0.81170 -0.78164 -0.75327 -0.70032 -0.68935 -0.65410 -0.59008 -0.56090 -0.53110 -0.48054 -0.44635 -0.42374 -0.41182 -0.40903 -0.38953 -0.38488 -0.36820 -0.35074 -0.32889 -0.32039 -0.31317 -0.26798 -0.26321 -0.25839 -0.25745 -0.23976 -0.23436 -0.08631 -0.05099 -0.04275 0.00190 0.07957 0.08450 0.08791 0.09973 0.12020 0.12984 0.13295 0.14735 0.16581 0.17089 0.20183 0.21698 0.21757 0.24690 0.25970 0.26895 0.27956 0.29455 0.30274 0.30949 0.33138 0.34071 0.34898 0.35710 0.35963 0.38513 0.39047 0.39349 0.41175 0.41365 0.42779 0.43410 0.47361 0.48384 0.50380 0.53445 0.59337 0.60463 0.61116 0.61918 0.63522 0.65342 0.68313 0.70110 0.72326 0.72563 0.74865 0.77592 0.84848 0.87223 0.90056 0.91271 0.93719 0.96491 0.99843 1.01396 1.06502 1.08446 1.10893 1.14978 1.17673 1.20731 1.27674 1.30774 1.47796 5.89556 5.90010 5.91007 5.91264 5.91865 5.93435 8.58740 8.72703 22.28083 22.48031 22.53845 22.54173 22.59811 22.64106 22.66626 22.76151 217.45143 217.60709 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 C C C C C C C C H H H H H H H H -0.074908 -0.053752 -0.549114 0.634944 -0.413053 -0.343015 -0.555108 -0.215643 -0.226132 -0.233388 0.299013 0.234371 0.230022 0.291427 0.277605 0.232413 0.230425 0.233891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl C C C C C C C C -0.074908 -0.053752 -0.250101 0.634944 -0.178681 -0.112993 0.013924 0.016770 0.004293 0.000503 0.00000 -5.54711330e-01 -8.77347828e-02 4.26832679e-02 1.21556827e+02 1.47670931e+01 9.20688941e+01 6.95085156e-01 3.99744361e+00 9.05985497e+01 -9.4297 -1.7425 -0.0010 0.0019 0.0029 7.7228 19.6556 60.4080 119.0066 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 18.8495 60.3830 119.0055 156.4541 202.8457 235.5033 291.1140 399.9756 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