Gaussian 09 GINC-KIMIK2030 CBGUSER 000225971 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.8239999999999 0 1 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,10,8,9,7/E:(1,2)(3,4)(5,6,7,8,9,10)(12,13)/CRV:11.1,14.3/rA:18ClClClClClClS3OOO1CCCCHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s3s11;s4s5s6s12;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18252.inp" -scrdir="/scratch/" chk=000225971.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 32 16 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 7 8 9 11 11 11 12 12 12 13 13 13 14 14 14 8 9 10 11 12 13 15 16 14 17 18 1.7658 1.7549 1.7525 1.7658 1.7525 1.7549 1.6813 1.6813 1.458 1.4232 1.4232 1.5319 1.1104 1.1134 1.5319 1.1134 1.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 8 8 8 13 13 15 9 9 9 14 14 17 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 10 11 12 13 15 16 15 16 16 14 17 18 17 18 18 2 3 11 3 11 11 5 6 12 6 12 12 98.225 105.4343 105.4365 121.7566 121.7568 104.6844 107.2017 111.8635 111.0617 111.3153 110.5125 104.6826 111.8625 107.2031 111.3155 111.0624 110.5127 108.3619 108.5089 109.375 108.5822 111.1131 110.8274 108.5089 108.362 109.3751 108.5823 110.8275 111.1124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 10 7 7 7 7 7 7 8 8 8 15 15 15 16 16 16 9 9 9 17 17 17 18 18 18 7 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 9 9 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 12 12 13 15 16 14 17 18 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -90.853 17.7438 90.8333 -17.7618 -135.9019 106.0618 -15.2349 135.9211 15.2555 -106.042 -175.9393 64.4736 -56.3479 -60.5653 179.8476 59.0261 63.0305 -56.5565 -177.378 175.9436 56.352 -64.4694 -63.0283 177.3801 56.5587 60.5686 -59.0231 -179.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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= 7260 NPrTT= 32684 LenC2= 5542 LenP2D= 15915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.87D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00344 0.00356 0.01385 0.01543 0.01845 0.05093 0.05144 0.05962 0.05971 0.08497 0.08511 0.08857 0.09181 0.11313 0.11335 0.12373 0.13799 0.13949 0.18094 0.18616 0.19679 0.22110 0.23802 0.24532 0.25000 0.25000 0.25000 0.25000 0.25062 0.25847 0.26458 0.28753 0.29005 0.29251 0.29572 0.30020 0.30246 0.30262 0.30661 0.32247 0.32552 0.32553 0.32794 0.38234 0.41989 0.43067 0.53874 RFO step: Lambda=-1.13486564D-07. 1 2 3 0.00188961 0.00000166 0.00000000 0.00000094 0.00000008 0.00000008 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 3.53308 3.51579 3.50042 3.53308 3.50043 3.51577 3.58910 3.58901 3.04661 2.74928 2.74929 2.91056 2.08751 2.10185 2.91055 2.10185 2.08750 1.66749 1.83989 1.83995 1.99460 1.99462 1.93222 1.87425 1.94648 1.90170 1.89415 1.91464 1.93219 1.94648 1.87426 1.89414 1.90170 1.91466 1.90739 1.90324 1.87141 1.90946 1.93465 1.93695 1.90324 1.90739 1.87140 1.90947 1.93694 1.93467 -1.93072 -0.05115 1.93000 0.05048 -1.92241 2.28666 0.18852 1.92271 -0.18820 -2.28636 -3.09744 1.10508 -1.02050 -1.04002 -3.12068 1.03692 1.04407 -1.03659 3.12101 3.09741 1.02049 -1.10511 -1.04413 -3.12105 1.03654 1.03998 -1.03694 3.12065 -0.00002 -0.00006 -0.00004 -0.00002 -0.00004 -0.00006 0.00000 0.00000 0.00015 0.00001 0.00002 0.00005 0.00000 -0.00002 0.00005 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00005 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 0.00027 0.00009 0.00009 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00012 0.00002 0.00002 -0.00008 -0.00007 -0.00010 0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00010 -0.00001 0.00004 0.00001 0.00002 0.00004 0.00000 0.00006 0.00000 0.00003 -0.00009 0.00000 0.00006 0.00000 0.00000 0.00003 0.00000 -0.00009 0.00032 0.00038 -0.00032 -0.00037 0.00037 0.00038 0.00030 -0.00036 -0.00030 -0.00037 0.00039 0.00044 0.00047 0.00039 0.00044 0.00047 0.00046 0.00051 0.00054 -0.00038 -0.00045 -0.00043 -0.00045 -0.00052 -0.00050 -0.00038 -0.00045 -0.00043 -0.00009 -0.00009 -0.00016 -0.00009 -0.00016 -0.00009 0.00006 0.00005 0.00010 -0.00003 -0.00003 0.00035 0.00001 -0.00007 0.00035 -0.00007 0.00001 -0.00043 0.00003 0.00003 -0.00001 -0.00001 0.00016 -0.00005 -0.00014 0.00002 0.00003 -0.00001 0.00016 -0.00014 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00011 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00011 0.00004 0.00002 0.00002 -0.00078 -0.00088 0.00074 0.00084 0.00142 0.00133 0.00146 -0.00140 -0.00145 -0.00131 -0.00034 -0.00031 -0.00038 -0.00029 -0.00026 -0.00034 -0.00028 -0.00025 -0.00033 0.00033 0.00037 0.00029 0.00027 0.00031 0.00023 0.00028 0.00032 0.00024 -0.00011 -0.00009 -0.00021 -0.00011 -0.00021 -0.00009 0.00003 0.00003 0.00037 0.00007 0.00007 0.00016 0.00000 -0.00007 0.00016 -0.00007 0.00000 -0.00032 0.00004 0.00005 -0.00009 -0.00009 0.00006 -0.00001 -0.00015 0.00004 0.00004 0.00003 0.00006 -0.00015 -0.00001 0.00004 0.00004 0.00003 0.00001 0.00007 -0.00011 0.00007 -0.00007 0.00002 0.00007 0.00001 -0.00011 0.00007 0.00002 -0.00007 -0.00046 -0.00050 0.00042 0.00047 0.00178 0.00170 0.00177 -0.00176 -0.00174 -0.00168 0.00005 0.00014 0.00008 0.00010 0.00019 0.00013 0.00018 0.00027 0.00021 -0.00005 -0.00009 -0.00014 -0.00018 -0.00021 -0.00027 -0.00010 -0.00013 -0.00019 3.53296 3.51570 3.50021 3.53297 3.50021 3.51568 3.58913 3.58904 3.04697 2.74935 2.74936 2.91072 2.08751 2.10178 2.91071 2.10178 2.08751 1.66718 1.83993 1.84000 1.99452 1.99454 1.93228 1.87424 1.94633 1.90174 1.89418 1.91467 1.93225 1.94633 1.87425 1.89417 1.90174 1.91469 1.90740 1.90332 1.87130 1.90953 1.93458 1.93697 1.90331 1.90741 1.87129 1.90954 1.93696 1.93460 -1.93118 -0.05165 1.93042 0.05095 -1.92063 2.28836 0.19029 1.92095 -0.18994 -2.28804 -3.09739 1.10522 -1.02042 -1.03992 -3.12050 1.03705 1.04425 -1.03633 3.12122 3.09735 1.02040 -1.10525 -1.04431 -3.12126 1.03627 1.03988 -1.03707 3.12046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000028 0.006109 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.819794e-07 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 5 6 7 7 7 8 9 11 11 11 12 12 12 13 13 13 14 14 14 8 9 10 11 12 13 15 16 14 17 18 1.8696 1.8605 1.8523 1.8696 1.8523 1.8605 1.8993 1.8992 1.6122 1.4549 1.4549 1.5402 1.1047 1.1123 1.5402 1.1122 1.1047 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 9 7 7 8 8 8 13 13 15 9 9 9 14 14 17 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 10 11 12 13 15 16 15 16 16 14 17 18 17 18 18 2 3 11 3 11 11 5 6 12 6 12 12 95.5404 105.4178 105.4215 114.2824 114.2834 110.7078 107.3865 111.5252 108.9594 108.5266 109.7008 110.7064 111.5251 107.3875 108.5261 108.9595 109.7018 109.2854 109.0478 107.224 109.4042 110.8474 110.9789 109.0475 109.2856 107.2231 109.4045 110.9786 110.8484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 10 7 7 7 7 7 7 8 8 8 15 15 15 16 16 16 9 9 9 17 17 17 18 18 7 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 9 9 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 12 12 13 15 16 14 17 18 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -110.6221 -2.9307 110.5806 2.8924 -110.1462 131.0157 10.8016 110.1633 -10.7828 -130.9988 -177.4703 63.3166 -58.4704 -59.5889 -178.802 59.411 59.8207 -59.3923 178.8207 177.4683 58.4695 -63.3183 -59.8241 -178.8229 59.3892 59.5865 -59.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.8239999999999 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,10,8,9,7/E:(1,2)(3,4)(5,6,7,8,9,10)(12,13)/CRV:11.1,14.3/rA:18ClClClClClClS3OOO1CCCCHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s3s11;s4s5s6s12;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.854829 0.000000 2.855553 2.847969 0.000000 8.406181 8.594773 8.480380 0.000000 8.480491 8.210577 7.585324 2.855553 0.000000 8.594887 7.818181 8.210673 2.854832 2.847971 0.000000 5.301373 3.980229 4.542296 5.301430 4.542365 3.980436 0.000000 3.922744 3.001214 2.899666 6.062701 5.262159 5.374228 1.681341 0.000000 6.062934 5.374182 5.262331 3.922735 2.899679 3.001118 1.681324 2.542162 0.000000 5.153818 3.981244 5.185138 5.154000 5.185298 3.981546 1.458028 2.501516 2.501535 0.000000 2.694357 2.713468 2.706845 6.192334 5.947911 6.022881 2.714958 1.423152 3.380378 2.853651 0.000000 6.192425 6.022776 5.947884 2.694357 2.706842 2.713456 2.714949 3.380176 1.423158 2.853746 3.697994 0.000000 1.765821 1.754873 1.752508 7.720866 7.351803 7.458066 3.814837 2.340364 4.750019 3.989771 1.531881 5.215284 0.000000 7.720948 7.457989 7.351795 1.765820 1.752507 1.754874 3.814929 4.749878 2.340339 3.989972 5.215298 1.531878 6.720565 0.000000 2.913107 3.703511 2.921120 5.808767 5.596726 6.099695 3.310464 2.047723 3.439822 3.549439 1.110444 3.513387 2.191433 4.999440 0.000000 2.940416 2.912471 3.702042 5.904486 6.112485 5.732919 2.770174 2.108323 3.517669 2.318730 1.113355 3.573925 2.196847 5.078031 1.827316 0.000000 5.904546 5.732849 6.112461 2.940398 3.702040 2.912476 2.770205 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22399 0.97460 1.01098 1.09090 0.90119 1.79806 1.79649 1.79357 0.22742 0.22746 0.22777 0.86728 0.84816 0.81022 0.83601 0.75492 0.69223 0.74385 1.22399 0.97452 1.01109 1.09154 0.89927 1.80106 1.80197 1.78520 0.22695 0.22688 0.22860 0.90812 0.91952 0.70231 0.88464 0.87748 0.50149 0.74385 1.22399 0.97453 1.01107 1.09255 0.89695 1.80216 1.78317 1.80287 0.22680 0.22880 0.22677 0.92280 0.67624 0.93145 0.89764 0.45342 0.89657 0.74386 1.22399 0.97460 1.01098 1.09091 0.90119 1.79806 1.79649 1.79357 0.22742 0.22746 0.22777 0.86730 0.84817 0.81019 0.83604 0.75494 0.69219 0.74385 1.22399 0.97453 1.01107 1.09255 0.89694 1.80216 1.78317 1.80287 0.22680 0.22880 0.22677 0.92280 0.67624 0.93145 0.89765 0.45341 0.89657 0.74385 1.22399 0.97452 1.01109 1.09154 0.89927 1.80106 1.80197 1.78520 0.22695 0.22688 0.22859 0.90811 0.91951 0.70233 0.88461 0.87747 0.50152 0.74136 1.22685 0.98292 1.00075 1.23845 0.61773 1.79051 1.79938 1.79809 0.21094 0.20939 0.20958 0.61157 0.71793 0.71211 0.28698 0.15974 0.49779 1.13243 0.85923 0.94554 0.94036 1.13132 1.16997 1.12437 0.37222 0.42236 0.35214 1.13243 0.85923 0.94554 0.94036 1.13129 1.17001 1.12437 0.37220 0.42238 0.35213 1.13256 0.85905 0.96432 1.02467 1.18691 0.98548 1.22520 0.47545 0.25518 0.48961 1.17438 0.81422 0.74487 0.56330 0.81986 0.91169 0.86865 -0.03121 0.15872 0.13637 1.17438 0.81422 0.74487 0.56330 0.81988 0.91171 0.86861 -0.03120 0.15873 0.13633 1.17450 0.81372 0.70901 0.95633 0.91504 0.81637 0.80956 0.21976 0.19254 0.19922 1.17450 0.81372 0.70901 0.95634 0.91504 0.81637 0.80956 0.21977 0.19254 0.19922 0.50586 0.23282 0.49811 0.21588 0.49811 0.21589 0.50586 0.23282 0.0000 -0.6780 1.3076 1.4729 -143.2749 -133.4403 -126.7219 -0.0002 0.0000 -3.0397 -8.7959 1.0387 7.7571 -0.0002 0.0000 -3.0397 0.0027 66.5195 87.7986 0.0015 16.6443 32.6405 0.0001 24.1726 42.2121 0.0013 -8670.8496 -823.2268 -1047.4285 -0.0101 -0.0580 -0.0106 -34.4530 -0.0498 -33.0085 -1521.5948 -1558.8926 -330.8049 -5.5384 -0.0189 -0.0071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8239999999999 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,10,8,9,7/E:(1,2)(3,4)(5,6,7,8,9,10)(12,13)/CRV:11.1,14.3/rA:18ClClClClClClS3OOO1CCCCHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s3s11;s4s5s6s12;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.042122 0.000000 3.031029 3.030255 0.000000 8.979931 8.520627 9.475693 0.000000 9.476087 8.514700 8.976167 3.031029 0.000000 8.520562 7.054179 8.514913 3.042119 3.030252 0.000000 5.308701 3.717809 4.814040 5.308813 4.814138 3.718187 0.000000 4.086515 3.182865 3.125416 6.477145 5.917286 5.474710 1.899269 0.000000 6.477637 5.474502 5.917332 4.086502 3.125373 3.182872 1.899221 2.812611 0.000000 4.911724 3.662448 5.364181 4.911760 5.364134 3.662327 1.612194 2.799015 2.799043 0.000000 2.751918 2.805914 2.801119 6.813017 6.832121 6.195899 2.827798 1.454855 3.779584 2.935955 0.000000 6.813293 6.195819 6.831852 2.751904 2.801113 2.805917 2.827777 3.779151 1.454862 2.936009 4.325876 0.000000 1.869623 1.860478 1.852343 8.237663 8.232258 7.350079 3.810797 2.464448 5.121938 3.877189 1.540201 5.777405 0.000000 8.237820 7.350009 8.232139 1.869628 1.852346 1.860464 3.810939 5.121740 2.464431 3.877160 5.777425 1.540197 7.167638 0.000000 2.899565 3.782375 2.968021 6.965755 6.993789 6.769136 3.617769 2.073003 4.106750 3.767137 1.104660 4.532778 2.167500 6.059657 0.000000 2.897690 2.966428 3.779949 6.190310 6.648432 5.683834 2.745795 2.130997 3.730382 2.242643 1.112251 3.956418 2.167480 5.346339 1.812666 0.000000 6.190363 5.683859 6.648046 2.897697 3.779940 2.966400 2.745756 3.729796 2.131001 2.242715 3.956136 1.112250 5.346186 2.167470 4.262729 3.332280 0.000000 6.966190 6.769040 6.993314 2.899523 2.968024 3.782371 3.617639 4.106066 2.073022 3.767240 4.532744 1.104659 6.059606 2.167497 4.467453 4.263132 1.812676 0.000000 0.6856374 0.1114288 0.1103929 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= 182 182 182 182 182 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= 7260 NPrTT= 32684 LenC2= 5460 LenP2D= 15456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3537.31595258897 -3537.05556760474 0.260384984229 -3537.25644717348 -0.200879568738 -3537.10465397874 0.151793194732 -3537.67439177844 -0.569737799694 -3537.67766378819 -0.003272009756 -3537.68171479203 -0.004051003833 -3537.68212031109 -0.000405519068 -3537.68218211720 -0.000061806109 -3537.68218413352 -0.000002016318 -3537.68261023915 -0.000426105630 -3537.68261084257 -0.000000603414 -3537.68261029541 0.000000547152 -3537.68261090644 -0.000000611025 -3537.68261091927 -0.000000012836 -3537.68261091953 -0.000000000259 -3537.68261091972 -0.000000000188 -3537.68261091973 -0.000000000011 -3537.68261092 18 3.529496844822e+03 -1.214725592147e+04 3.204100962813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077847. IVT= 145882 IEndB= 145882 NGot= 939524096 MDV= 720753710 LenX= 720753710 LenY= 720711653 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.43587833e-06 -2.66746767e-01 5.14437227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 17 16 8 8 8 6 6 6 6 1 1 1 1 -0.016785059 -0.030680667 0.036794981 -0.010028082 -0.015976864 -0.049530836 -0.008176126 0.051188064 0.010639217 0.016781488 -0.030678766 0.036798212 0.008175585 0.051188843 0.010637030 0.010033530 -0.015980004 -0.049527642 -0.000002296 0.127285837 -0.073511302 -0.036426431 0.036909871 0.019249757 0.036438205 0.036905777 0.019237381 -0.000006129 -0.172206667 -0.006840255 -0.000972808 -0.008677386 0.015156298 0.000969277 -0.008676522 0.015153754 0.025666505 -0.007995088 0.007138663 -0.025667722 -0.007994879 0.007135266 -0.006031825 -0.004115126 -0.000006032 -0.003463224 0.001809323 0.000739108 0.003463692 0.001808522 0.000740142 0.006031420 -0.004114268 -0.000003743 0.172206667 0.037539374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3537.76252104829 -3537.76256686708 -0.000045818789 -3537.76254687896 0.000019988118 -3537.76256781923 -0.000020940272 -3537.76253211700 0.000035702232 -3537.76253024229 0.000001874715 -3537.76253202094 -0.000001778652 -3537.76253240762 -0.000000386677 -3537.76253282613 -0.000000418515 -3537.76253283101 -0.000000004878 -3537.76253283104 -0.000000000030 -3537.76253283115 -0.000000000106 -3537.76253283115 -0.000000000009 -3537.76253283118 -0.000000000022 -3537.76253283 14 3.527343040874e+03 -1.197906060499e+04 3.121794297314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077847. IVT= 145882 IEndB= 145882 NGot= 939524096 MDV= 720753710 LenX= 720753710 LenY= 720711653 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.16204 0.28873 0.17148 1.04660 -1.08852 -0.46730 1.10816 1.11195 -0.31806 -0.94833 0.24601 0.81990 0.07042 -0.14333 0.30041 0.37600 0.58578 -0.45928 0.30798 -0.76220 -0.90990 0.05618 -0.36986 -0.37181 -0.28907 -0.18938 0.29171 -0.00129 0.13512 -0.23625 -0.17194 0.33031 -0.11185 0.16419 -0.11049 -0.14993 0.07181 -0.42070 0.10636 -0.21964 0.04574 0.29076 0.12220 0.10712 -0.06656 0.11255 -0.31936 -0.16162 0.77737 -0.52750 -0.27834 -0.53574 -1.33173 -1.12056 -1.03585 0.04911 -0.40755 -1.25718 1.05098 0.56483 -0.46007 -1.08351 1.73550 -1.62420 -0.11520 -0.56824 0.22077 -0.23943 -0.03310 0.05923 -0.14611 -0.03085 0.01840 0.09340 -0.09368 0.00689 -0.04446 0.01495 -0.01085 0.02236 -0.01937 0.05050 0.03660 0.02586 0.00071 0.01267 0.10410 -0.15143 0.08571 -0.16598 -0.02681 -0.05566 -0.07114 0.05792 0.06990 0.09063 -0.07653 -0.11184 -0.10699 0.08035 -0.04478 0.00573 -0.01633 -0.03300 -0.00609 -0.01072 -0.01372 0.01171 0.01351 0.01768 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74388 1.22396 0.97482 1.01145 1.09433 0.91070 1.79800 1.79301 1.79550 0.22771 0.22819 0.22794 0.86257 0.79833 0.83051 0.85912 0.73343 0.78547 0.74387 1.22396 0.97484 1.01131 1.09492 0.91001 1.80300 1.80065 1.78289 0.22713 0.22737 0.22922 0.92818 0.89814 0.66708 0.94787 0.88771 0.53878 0.74388 1.22396 0.97485 1.01129 1.09637 0.90699 1.79814 1.78533 1.80305 0.22753 0.22892 0.22708 0.86657 0.69925 0.92983 0.84672 0.57063 0.93236 0.74388 1.22396 0.97482 1.01145 1.09433 0.91070 1.79800 1.79301 1.79549 0.22771 0.22819 0.22794 0.86260 0.79841 0.83040 0.85917 0.73356 0.78530 0.74388 1.22396 0.97485 1.01129 1.09637 0.90699 1.79814 1.78533 1.80305 0.22753 0.22892 0.22708 0.86655 0.69927 0.92984 0.84669 0.57065 0.93237 0.74387 1.22396 0.97484 1.01131 1.09492 0.91001 1.80300 1.80064 1.78290 0.22713 0.22737 0.22922 0.92819 0.89807 0.66715 0.94787 0.88759 0.53888 0.74146 1.22669 0.98543 0.99969 1.23281 0.73619 1.79142 1.79311 1.79732 0.21132 0.21015 0.21050 0.60509 0.64098 0.68124 0.41047 0.17402 0.56549 1.13273 0.85899 0.97310 0.94847 1.06830 1.07614 1.15599 0.36788 0.38515 0.40312 1.13273 0.85899 0.97310 0.94847 1.06824 1.07618 1.15602 0.36787 0.38517 0.40310 1.13287 0.85887 0.98570 1.02627 1.17238 0.89644 1.18840 0.48295 0.29314 0.48939 1.17440 0.81422 0.74673 0.57371 0.80369 0.89615 0.89301 0.00456 0.15952 0.15524 1.17440 0.81422 0.74673 0.57371 0.80371 0.89619 0.89294 0.00456 0.15955 0.15518 1.17491 0.81365 0.72804 0.91445 0.86448 0.74688 0.76029 0.16079 0.18751 0.19120 1.17491 0.81365 0.72804 0.91445 0.86449 0.74689 0.76029 0.16080 0.18751 0.19119 0.50358 0.21276 0.49595 0.21593 0.49595 0.21594 0.50358 0.21276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl S O O O C C C C H H H H 0.101089 0.103056 0.127250 0.101084 0.127249 0.103075 0.986617 -0.369861 -0.369867 -0.526398 -0.221223 -0.221187 -0.542203 -0.542212 0.283656 0.288116 0.288102 0.283656 0.00000 -1.46767481e-04 -1.34772799e-01 5.68828114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.3426 1.4458 1.4858 -144.6577 -135.4480 -124.4011 0.0014 0.0001 -2.2837 -9.8221 -0.6124 10.4345 0.0014 0.0001 -2.2837 -0.0008 115.7709 152.9028 -0.0016 43.9442 71.8973 -0.0002 36.8092 60.3435 0.0026 -9836.6886 -1004.4050 -977.4284 0.0314 -0.0709 0.0173 -52.1206 -0.0449 -25.5131 -1719.4382 -1746.4678 -336.6010 -23.2261 -0.0246 -0.0050 0 -3537.7625328 3.694E-9 4.507E-5 -7.3024776,-0.4553147,7.7577923,0.0010387,0.0000628,-1.6978524 C01 [X(C4H4Cl6O3S1)] -0.0001468 -0.1347728 0.5688281 @ 0.000022567 0.000012279 0.000005010 0.000010765 0.000006598 0.000059178 0.000027072 -0.000035715 -0.000001701 -0.000022536 0.000012188 0.000005111 -0.000026975 -0.000035725 -0.000001633 -0.000010555 0.000006744 0.000059528 0.000000855 0.000127187 -0.000031846 0.000023168 0.000009579 -0.000014340 -0.000023660 0.000009489 -0.000016115 -0.000000212 -0.000155164 0.000011897 0.000057581 -0.000009632 0.000054979 -0.000057847 -0.000009771 0.000056028 -0.000103915 0.000010857 -0.000091338 0.000103742 0.000010812 -0.000091860 -0.000018629 -0.000006024 0.000003194 -0.000001907 0.000026181 -0.000004515 0.000001972 0.000026122 -0.000004670 0.000018514 -0.000006006 0.000003092 340.8239999999999 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,10,8,9,7/E:(1,2)(3,4)(5,6,7,8,9,10)(12,13)/CRV:11.1,14.3/rA:18ClClClClClClS3OOO1CCCCHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s3s11;s4s5s6s12;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000225971 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H4Cl6O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.8239999999999 0 1 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,10,8,9,7/E:(1,2)(3,4)(5,6,7,8,9,10)(12,13)/CRV:11.1,14.3/rA:18ClClClClClClS3OOO1CCCCHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s3s11;s4s5s6s12;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9928.inp" -scrdir="/scratch/" chk=000225971-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 000225971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 32 16 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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| 0.000138 0.000064 0.089881 0.040236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.198940e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.1607345695 204 436 204 85 85 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 0 340.8239999999999 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,10,8,9,7/E:(1,2)(3,4)(5,6,7,8,9,10)(12,13)/CRV:11.1,14.3/rA:18ClClClClClClS3OOO1CCCCHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s3s11;s4s5s6s12;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.042122 0.000000 3.031028 3.030256 0.000000 8.979931 8.520627 9.475693 0.000000 9.476087 8.514700 8.976167 3.031029 0.000000 8.520563 7.054179 8.514913 3.042119 3.030252 0.000000 5.308701 3.717809 4.814039 5.308814 4.814138 3.718188 0.000000 4.086515 3.182865 3.125415 6.477146 5.917287 5.474711 1.899270 0.000000 6.477637 5.474502 5.917332 4.086501 3.125373 3.182872 1.899221 2.812611 0.000000 4.911724 3.662448 5.364181 4.911760 5.364134 3.662328 1.612194 2.799015 2.799042 0.000000 2.751917 2.805914 2.801119 6.813017 6.832121 6.195899 2.827798 1.454855 3.779584 2.935955 0.000000 6.813293 6.195818 6.831851 2.751904 2.801113 2.805917 2.827777 3.779151 1.454862 2.936008 4.325876 0.000000 1.869624 1.860478 1.852343 8.237663 8.232258 7.350079 3.810797 2.464448 5.121938 3.877189 1.540201 5.777405 0.000000 8.237821 7.350010 8.232139 1.869627 1.852346 1.860465 3.810940 5.121741 2.464431 3.877161 5.777426 1.540198 7.167638 0.000000 2.899565 3.782375 2.968021 6.965754 6.993788 6.769136 3.617769 2.073003 4.106749 3.767136 1.104660 4.532777 2.167501 6.059657 0.000000 2.897690 2.966428 3.779949 6.190310 6.648432 5.683834 2.745795 2.130997 3.730381 2.242643 1.112251 3.956418 2.167480 5.346339 1.812666 0.000000 6.190363 5.683858 6.648045 2.897698 3.779941 2.966400 2.745755 3.729795 2.131000 2.242715 3.956136 1.112250 5.346185 2.167470 4.262728 3.332279 0.000000 6.966190 6.769040 6.993314 2.899523 2.968025 3.782372 3.617640 4.106066 2.073022 3.767240 4.532744 1.104660 6.059606 2.167497 4.467452 4.263132 1.812677 0.000000 C4H4Cl6O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8239999999999 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,10,8,9,7/E:(1,2)(3,4)(5,6,7,8,9,10)(12,13)/CRV:11.1,14.3/rA:18ClClClClClClS3OOO1CCCCHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s3s11;s4s5s6s12;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.6856374 0.1114288 0.1103929 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= 7260 NPrTT= 32684 LenC2= 5460 LenP2D= 15456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3537.30387110934 -3537.30729000225 -0.003418892915 -3536.82397118954 0.483318812713 -3535.67426286128 1.149708328261 -3537.69263120874 -2.018368347465 -3537.68971191542 0.002919293325 -3537.75791279325 -0.068200877833 -3537.75784982200 0.000062971246 -3537.76063423623 -0.002784414230 -3537.76208968223 -0.001455445999 -3537.76220153618 -0.000111853949 -3537.76229269539 -0.000091159211 -3537.76229652422 -0.000003828829 -3537.76258234311 -0.000285818892 -3537.76258254932 -0.000000206212 -3537.76257907935 0.000003469971 -3537.76258312115 -0.000004041799 -3537.76258323856 -0.000000117406 -3537.76258324165 -0.000000003091 -3537.76258324210 -0.000000000453 -3537.76258324214 -0.000000000037 -3537.76258324210 0.000000000039 -3537.76258324 22 3.527342578491e+03 -1.197905953011e+04 3.121793633809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078171. IVT= 146206 IEndB= 146206 NGot= 939524096 MDV= 720753386 LenX= 720753386 LenY= 720711329 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= 20910 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222937879. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.77D-14 1.75D-09 XBig12= 3.06D+02 8.33D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.77D-14 1.75D-09 XBig12= 4.19D+02 5.45D+00. 54 vectors produced by pass 2 Test12= 1.77D-14 1.75D-09 XBig12= 1.62D+00 2.89D-01. 54 vectors produced by pass 3 Test12= 1.77D-14 1.75D-09 XBig12= 6.26D-03 1.94D-02. 54 vectors produced by pass 4 Test12= 1.77D-14 1.75D-09 XBig12= 3.46D-06 2.02D-04. 18 vectors produced by pass 5 Test12= 1.77D-14 1.75D-09 XBig12= 4.63D-10 2.70D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.75D-09 XBig12= 1.11D-13 6.85D-08. 1 vectors produced by pass 7 Test12= 1.77D-14 1.75D-09 XBig12= 1.06D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 292 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.483 -0.008 127.224 0.002 1.319 120.949 272.436 -0.025 317.816 0.011 36.081 261.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790.200S Sat Dec 9 04:38:13 2017 -100.73858 -100.73858 -100.73814 -100.73813 -100.73544 -100.73544 -88.29265 -18.83803 -18.83715 -18.83714 -10.09419 -10.09418 -10.00752 -10.00751 -9.21723 -9.21723 -9.21683 -9.21683 -9.21414 -9.21414 -7.88473 -7.04374 -7.04374 -7.04338 -7.04337 -7.04087 -7.04087 -7.02899 -7.02899 -7.02886 -7.02886 -7.02859 -7.02859 -7.02837 -7.02836 -7.02582 -7.02582 -7.02556 -7.02556 -5.90531 -5.90362 -5.89865 -1.02194 -0.96727 -0.95675 -0.87123 -0.86976 -0.77941 -0.77941 -0.77773 -0.77772 -0.72429 -0.68934 -0.64932 -0.56348 -0.55905 -0.51326 -0.49677 -0.47674 -0.46835 -0.46095 -0.45783 -0.43315 -0.43250 -0.41852 -0.40626 -0.39970 -0.35993 -0.35173 -0.31993 -0.31957 -0.31823 -0.31754 -0.31260 -0.31174 -0.30775 -0.30096 -0.29407 -0.29327 -0.29094 -0.28956 -0.28227 -0.27963 -0.27933 -0.27524 -0.14632 -0.14210 -0.10403 -0.10338 -0.07071 -0.06265 -0.05835 -0.05100 -0.05095 0.06270 0.07443 0.08006 0.11258 0.11445 0.12375 0.15690 0.16076 0.23414 0.26284 0.27649 0.28231 0.28290 0.29957 0.31140 0.31998 0.32477 0.33641 0.34250 0.36935 0.41659 0.43319 0.45141 0.47174 0.54048 0.54596 0.54724 0.55849 0.57694 0.57912 0.58339 0.59357 0.60438 0.62886 0.64038 0.64318 0.64350 0.66294 0.67078 0.68363 0.70033 0.70758 0.71416 0.71714 0.72358 0.74883 0.75462 0.76994 0.77605 0.81104 0.84259 0.84396 0.88365 0.89884 0.90410 0.91158 0.92206 0.93679 0.93967 0.95979 1.03938 1.08467 1.09362 1.14800 1.17557 1.28617 1.52505 1.68749 4.98220 4.99863 5.02203 5.83398 5.83581 5.83702 5.83811 5.84580 5.85311 5.85536 5.85771 5.87628 5.87651 5.88010 5.88206 5.88425 5.88465 5.88512 5.88745 5.88935 5.89072 7.19248 8.50334 8.52072 8.67981 8.68131 8.68673 8.69186 22.35873 22.36857 22.51086 22.51443 41.31601 41.39823 41.47762 191.40509 217.36846 217.38858 217.55844 217.55968 217.56744 217.57382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl S O O O C C C C H H H H 0.101087 0.103118 0.127239 0.101083 0.127237 0.103138 0.986436 -0.369758 -0.369763 -0.526276 -0.221398 -0.221363 -0.542242 -0.542251 0.283650 0.288214 0.288200 0.283649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl S O O O C C C C 0.101087 0.103118 0.127239 0.101083 0.127237 0.103138 0.986436 -0.369758 -0.369763 -0.526276 0.350466 0.350486 -0.542242 -0.542251 0.00000 -1.39733863e-04 2.68046237e-01 -5.19392472e-01 1.79483168e+02 -7.97607754e-03 1.27223924e+02 2.14942966e-03 1.31864059e+00 1.20948867e+02 -10.5902 -5.5433 -3.7266 -0.0017 0.0011 0.0012 1.1808 13.6061 28.0390 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 -10.2453 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