Gaussian 09 GINC-KIMIK2125 CBGUSER 000078059 EM64L-G09RevD.01 13-Jun-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 179.63379999999995 0 1 AuxInfo=1/0/N:7,8,9,1,5,6,4,2,3/E:(1,2,3)(5,6)/CRV:5.1,6.1/rA:18ClSSiOO1O1CCCHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31893.inp" -scrdir="/scratch/" chk=000078059.chk nprocshared=8 mem=31GB #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 000078059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 28 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 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 1 2 2 2 3 3 3 3 7 7 7 8 8 8 9 9 9 2 4 5 6 4 7 8 9 10 11 12 13 14 15 16 17 18 2.0521 1.635 1.4497 1.4494 1.6771 1.8815 1.8809 1.8927 1.0937 1.0939 1.094 1.0938 1.0934 1.0944 1.0938 1.0938 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 1 1 1 4 4 5 4 4 4 7 7 8 2 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 8 9 8 9 9 3 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 104.2147 103.6183 103.626 110.4135 110.606 122.3049 112.1904 112.6643 108.8141 108.5879 107.1578 107.1607 116.7452 110.8645 110.5311 110.4758 108.4415 108.1178 108.3236 110.5871 111.2389 110.3067 108.5877 108.2207 107.7985 110.3013 110.3045 110.4515 108.5575 108.5767 108.5931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 6 7 8 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 2 2 2 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 170.7089 60.0111 -78.5051 59.9919 -62.9231 178.3876 -66.568 53.7129 173.5931 58.618 178.8989 -61.2208 174.0615 -65.6575 54.2227 -48.6962 72.0543 -168.375 -173.6034 -52.853 66.7177 70.9549 -168.2947 -48.7239 -59.7101 60.2036 -179.742 61.8088 -178.2776 -58.2232 178.1995 -61.8868 58.1676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 16503 LenC2= 3298 LenP2D= 10279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.79D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00175 0.00366 0.00586 0.00970 0.02208 0.03381 0.04155 0.05612 0.05915 0.05925 0.05966 0.06228 0.07243 0.07520 0.11722 0.13681 0.14872 0.15371 0.15941 0.15971 0.15993 0.16079 0.16229 0.16453 0.16569 0.17575 0.18913 0.19879 0.20374 0.20743 0.20909 0.24178 0.25133 0.26221 0.32183 0.33995 0.34323 0.34364 0.34376 0.34409 0.34431 0.34560 0.34662 0.36221 0.38767 0.65125 0.89574 RFO step: Lambda=-1.52687056D-08. 1 2 3 0.00341093 0.00000715 0.00000000 0.00000641 0.00000002 0.00000002 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 A30 A31 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 4.55812 3.30389 3.04845 3.02093 3.47338 3.58114 3.58144 3.58190 2.08677 2.08656 2.09016 2.08526 2.08609 2.09009 2.08472 2.08463 2.09014 1.72473 1.86091 1.88225 1.93602 1.89425 2.12246 1.86285 1.88789 1.69803 1.98005 2.00191 2.00148 2.18742 1.93077 1.93814 1.93266 1.89072 1.88499 1.88482 1.94125 1.93743 1.92259 1.88691 1.88883 1.88507 1.93214 1.93055 1.92659 1.88768 1.89156 1.89414 1.57747 -0.37153 -2.74611 1.22431 -0.91216 -2.98928 -1.12760 0.97244 3.06632 0.94991 3.04995 -1.13935 -2.98650 -0.88646 1.20742 -0.89523 1.20656 -2.98950 -2.95831 -0.85653 1.23060 0.97790 3.07968 -1.11638 -1.00617 1.08598 -3.10059 0.95263 3.04478 -1.14179 -2.99363 -0.90148 1.19513 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 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 0.00002 0.00001 0.00001 0.00002 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 -0.00008 -0.00003 0.00005 0.00000 0.00009 0.00002 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00037 0.00014 0.00006 0.00004 0.00013 -0.00007 -0.00048 0.00008 0.00030 -0.00006 0.00002 0.00014 -0.00035 0.00004 -0.00005 0.00007 0.00003 -0.00009 0.00000 0.00013 -0.00025 0.00003 0.00005 -0.00002 0.00006 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00154 0.00155 0.00149 0.00370 0.00400 0.00369 -0.00003 0.00000 0.00002 -0.00028 -0.00025 -0.00024 -0.00012 -0.00009 -0.00007 -0.00158 -0.00160 -0.00166 -0.00100 -0.00102 -0.00108 -0.00110 -0.00113 -0.00119 0.00159 0.00160 0.00161 0.00121 0.00122 0.00123 0.00128 0.00129 0.00130 0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00005 0.00012 0.00011 0.00009 -0.00008 -0.00014 -0.00014 -0.00005 -0.00010 -0.00011 -0.00009 -0.00014 -0.00015 -0.00034 -0.00029 -0.00034 -0.00035 -0.00030 -0.00036 -0.00030 -0.00024 -0.00030 -0.00037 -0.00034 -0.00035 -0.00038 -0.00035 -0.00036 -0.00042 -0.00039 -0.00040 -0.00004 -0.00003 0.00004 0.00000 0.00008 0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00038 0.00015 0.00007 0.00004 0.00013 -0.00008 -0.00049 0.00011 0.00032 -0.00006 -0.00001 0.00013 -0.00030 0.00003 -0.00009 0.00010 0.00001 -0.00006 0.00000 0.00017 -0.00023 0.00000 0.00006 -0.00002 0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00148 0.00148 0.00144 0.00382 0.00411 0.00379 -0.00011 -0.00013 -0.00012 -0.00033 -0.00035 -0.00034 -0.00021 -0.00023 -0.00023 -0.00192 -0.00189 -0.00201 -0.00135 -0.00132 -0.00144 -0.00140 -0.00137 -0.00149 0.00122 0.00126 0.00125 0.00083 0.00087 0.00087 0.00086 0.00090 0.00090 4.55809 3.30385 3.04849 3.02093 3.47345 3.58117 3.58142 3.58186 2.08679 2.08657 2.09015 2.08526 2.08609 2.09009 2.08472 2.08463 2.09015 1.72435 1.86106 1.88232 1.93606 1.89439 2.12237 1.86236 1.88801 1.69835 1.97999 2.00189 2.00161 2.18712 1.93081 1.93805 1.93276 1.89073 1.88493 1.88482 1.94142 1.93720 1.92258 1.88698 1.88881 1.88510 1.93216 1.93058 1.92658 1.88769 1.89152 1.89413 1.57895 -0.37006 -2.74467 1.22813 -0.90805 -2.98549 -1.12771 0.97231 3.06619 0.94958 3.04960 -1.13970 -2.98671 -0.88669 1.20719 -0.89714 1.20467 -2.99151 -2.95966 -0.85784 1.22916 0.97650 3.07832 -1.11787 -1.00495 1.08724 -3.09933 0.95346 3.04565 -1.14093 -2.99277 -0.90058 1.19603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.018166 0.003411 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.071561e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 3 7 7 7 8 8 8 9 9 9 2 4 5 6 4 7 8 9 10 11 12 13 14 15 16 17 18 2.4121 1.7483 1.6132 1.5986 1.838 1.8951 1.8952 1.8955 1.1043 1.1042 1.1061 1.1035 1.1039 1.106 1.1032 1.1031 1.1061 -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 A31 1 1 1 4 4 5 4 4 4 7 7 8 2 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 8 9 8 9 9 3 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 98.8197 106.6222 107.8451 110.926 108.5326 121.6078 106.7332 108.1684 97.2898 113.4485 114.7009 114.6764 125.3301 110.6251 111.0474 110.7332 108.3302 108.002 107.9923 111.2254 111.0067 110.1561 108.1122 108.2218 108.0068 110.7036 110.6122 110.3854 108.1562 108.3782 108.5264 -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 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 1 5 6 7 8 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 2 2 2 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 90.3824 -21.2873 -157.3405 70.1478 -52.263 -171.2729 -64.607 55.7167 175.687 54.4258 174.7495 -65.2802 -171.1139 -50.7902 69.1801 -51.2926 69.1307 -171.2859 -169.4986 -49.0753 70.5081 56.0296 176.4529 -63.9637 -57.6492 62.2222 -177.6505 54.5814 174.4529 -65.4198 -171.5225 -51.6511 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.63379999999995 AuxInfo=1/0/N:7,8,9,1,5,6,4,2,3/E:(1,2,3)(5,6)/CRV:5.1,6.1/rA:18ClSSiOO1O1CCCHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.052150 0.000000 4.522668 2.820289 0.000000 2.921010 1.634986 1.677146 0.000000 2.777360 1.449659 3.230797 2.535369 0.000000 2.777333 1.449418 3.418046 2.538116 2.539320 0.000000 5.423833 3.518390 1.881485 2.955741 4.068870 3.327773 0.000000 5.267352 3.561216 1.880871 2.963367 3.127894 4.426191 3.055115 0.000000 5.754036 4.439771 1.892699 2.905608 4.956164 5.035815 3.037000 3.036562 0.000000 5.277880 3.288308 2.490370 3.260311 3.672664 2.888294 1.093695 3.250423 3.999612 0.000000 5.464215 3.774173 2.486025 3.159070 4.641073 3.315746 1.093917 4.010743 3.280982 1.774757 0.000000 6.470303 4.538524 2.485354 3.875767 4.918986 4.395102 1.094027 3.266544 3.181271 1.771225 1.773709 0.000000 5.144431 3.770018 2.486137 3.135267 3.189717 4.897792 4.008443 1.093796 3.329413 4.231336 4.871541 4.289703 0.000000 5.196513 3.396821 2.494652 3.317702 2.668392 4.144471 3.209270 1.093427 3.994776 3.024717 4.223741 3.490208 1.776071 0.000000 6.338806 4.591114 2.482734 3.874320 4.186408 5.325094 3.311898 1.094357 3.134059 3.622050 4.307932 3.150706 1.772727 1.767691 0.000000 5.841325 4.694103 2.493074 3.137406 5.481098 5.086814 3.245801 3.995068 1.093842 4.272504 3.113263 3.472947 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0.12814 -0.34962 -0.34521 1.78664 0.01051 0.10452 0.35423 -0.05049 -0.11177 -0.00213 -0.57717 0.40452 0.16531 -0.09118 -0.03239 -0.28435 -0.03049 0.24357 0.10882 -0.04147 -0.79707 -0.14209 0.12401 -0.04928 -0.02776 -0.05007 -0.25642 0.02031 -0.17629 -0.28763 -0.17933 -0.11031 -0.43171 0.09432 -1.01025 0.19511 0.78593 0.66181 -0.63203 0.54439 1.40079 -0.14963 1.76959 0.23200 -0.27461 0.17048 -0.38661 -0.13426 -0.25919 -0.17826 0.18454 0.06152 0.07539 -0.21008 -0.06065 0.22744 -0.12741 -0.00028 -0.00013 -0.01459 -0.00169 -0.00765 -0.09880 0.02324 0.11328 0.02110 0.00022 0.01959 -0.03001 -0.00032 -0.00132 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 0.74390 1.22392 0.97472 1.01180 1.10717 0.89186 1.78850 1.80220 1.79688 0.22827 0.22700 0.22742 0.74193 0.92029 0.85099 0.67893 0.94433 0.83188 0.74100 1.22746 0.97538 1.00656 1.18989 0.39207 1.79776 1.80097 1.79835 0.20892 0.20724 0.20834 0.71299 0.76101 0.72487 0.55286 0.26171 0.46043 0.74955 1.22056 0.89617 1.08519 0.82008 0.22456 1.96995 1.97872 1.97702 0.01368 0.00818 0.00930 0.35141 0.48675 0.46122 0.08200 0.14839 0.15501 1.13234 0.85942 0.92621 1.00011 1.01274 1.30060 1.14677 0.30535 0.53310 0.47430 1.13262 0.85893 0.97019 1.00753 1.21636 1.08160 1.08281 0.43590 0.33546 0.32607 1.13263 0.85892 0.97176 1.00585 1.20631 0.95980 1.21115 0.42663 0.24816 0.41435 1.17410 0.81443 0.70464 0.82215 0.91882 0.93921 0.92926 0.23202 0.24444 0.24253 1.17410 0.81442 0.70533 0.82088 0.91974 0.93329 0.93311 0.22114 0.24008 0.25129 1.17412 0.81444 0.70693 0.81878 0.91704 0.92615 0.93428 0.25597 0.23463 0.23757 0.50557 0.23642 0.50498 0.23563 0.50412 0.24764 0.50528 0.23842 0.50488 0.22875 0.50476 0.25196 0.50600 0.24081 0.50596 0.24081 0.50465 0.24696 3.7411 0.2274 -0.3838 3.7676 -74.4621 -79.9657 -78.6301 -0.9811 1.8893 -0.6840 3.2238 -2.2797 -0.9441 -0.9811 1.8893 -0.6840 49.8120 -1.9388 20.4176 21.1872 -0.5237 5.3659 15.1276 -5.8951 -1.0365 1.2230 -1776.0773 -451.9810 -460.4634 13.4041 -31.7793 15.8241 9.6959 -54.1033 6.3262 -391.9996 -383.7118 -152.8825 0.6477 -18.3132 8.4316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.63379999999995 AuxInfo=1/0/N:7,8,9,5,6,4,2,3;1/E:(1,2,3)(4,5);/CRV:4.1,5.1,7.3;/rA:18Cl0S3SiOO1O1CCCHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.412055 0.000000 4.254032 3.186174 0.000000 3.188712 1.748341 1.838031 0.000000 3.262894 1.613171 3.432626 2.770140 0.000000 3.276709 1.598609 4.445100 2.718261 2.803749 0.000000 5.573411 3.885078 1.895058 2.995885 3.520098 4.975887 0.000000 3.840151 3.737224 1.895217 3.023668 3.656556 5.272790 3.168821 0.000000 5.310169 4.518445 1.895461 2.802724 5.170458 5.438875 3.191565 3.191261 0.000000 5.381706 3.607996 2.506980 3.243536 2.822715 4.736460 1.104272 3.351278 4.124644 0.000000 6.083818 4.129631 2.512645 3.173911 3.970731 4.901864 1.104162 4.114621 3.360479 1.790394 0.000000 6.416930 4.919922 2.509721 3.965921 4.441355 6.072596 1.106065 3.440235 3.499652 1.788223 1.788024 0.000000 3.304214 3.837184 2.514711 3.175802 4.083449 5.296406 4.110058 1.103472 3.401246 4.319233 4.953190 4.463286 0.000000 3.659118 3.517416 2.512061 3.321521 3.033057 5.114954 3.318062 1.103913 4.131854 3.125893 4.322208 3.654920 1.787081 0.000000 4.885285 4.811417 2.501947 3.978942 4.601178 6.340216 3.475551 1.106028 3.447504 3.768175 4.474535 3.388498 1.790034 1.787957 0.000000 5.797652 4.683860 2.507648 2.952832 5.449349 5.318627 3.382309 4.124603 1.103186 4.351572 3.180386 3.792829 4.369292 4.959474 4.460243 0.000000 4.966545 4.639978 2.506370 2.995147 5.511762 5.510086 4.126614 3.358767 1.103139 4.951744 4.352622 4.494223 3.199289 4.360029 3.688869 1.786721 0.000000 6.196517 5.473502 2.505331 3.807385 5.930893 6.481383 3.463411 3.488208 1.106056 4.475058 3.705899 3.415085 3.803263 4.480990 3.385918 1.791591 1.793224 0.000000 1.3183601 0.6375211 0.5661143 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= 129 129 129 129 129 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 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 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 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= 16503 LenC2= 3279 LenP2D= 10101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.68D-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= 127 127 127 127 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1491.35711052071 -1491.23433527321 0.122775247499 -1491.69836005587 -0.464024782655 -1490.68541914284 1.012940913030 -1491.97769232105 -1.292273178214 -1492.00882499891 -0.031132677856 -1492.05349304899 -0.044668050082 -1492.06041737438 -0.006924325388 -1492.06071549097 -0.000298116592 -1492.06072159848 -0.000006107507 -1492.06072314603 -0.000001547549 -1492.06076107154 -0.000037925512 -1492.06076111439 -0.000000042854 -1492.06076099989 0.000000114500 -1492.06076136528 -0.000000365388 -1492.06076137094 -0.000000005655 -1492.06076137275 -0.000000001812 -1492.06076137284 -0.000000000091 -1492.06076137286 -0.000000000026 -1492.06076137288 -0.000000000017 -1492.06076137 20 1.489076766531e+03 -5.180848699166e+03 1.376634199390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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. 1.47186125e+00 8.94750841e-02 -1.51000144e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 14 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 -0.063978803 0.022301560 -0.063386731 0.002338273 0.013151844 -0.066716932 0.096323779 -0.000460709 0.022047946 -0.001339345 0.007824596 -0.053613515 0.006886321 0.118768026 0.121176878 -0.015841181 -0.161727483 0.044278240 -0.011519454 -0.001219890 -0.001954948 -0.009016307 0.001600622 0.000063704 -0.013925725 0.000456398 -0.005997356 -0.003529118 -0.004601015 0.006235843 -0.001225984 -0.007013926 -0.002264562 0.006417346 0.001962344 0.001400250 -0.001878015 0.007358095 -0.000355300 -0.004061913 0.002275878 0.005741936 0.007087440 -0.001479176 -0.000284196 0.001401649 -0.004109772 -0.006221828 0.001414939 0.005467881 -0.005093322 0.004446099 -0.000555272 0.004943895 0.161727483 0.039463224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1492.16042523253 -1492.16047380528 -0.000048572744 -1492.16046991823 0.000003887047 -1492.16047441148 -0.000004493244 -1492.16042716591 0.000047245566 -1492.16042475989 0.000002406024 -1492.16042768598 -0.000002926092 -1492.16042725282 0.000000433155 -1492.16042791031 -0.000000657490 -1492.16042793772 -0.000000027403 -1492.16042793757 0.000000000146 -1492.16042793965 -0.000000002083 -1492.16042793968 -0.000000000022 -1492.16042793967 0.000000000005 -1492.16042794 14 1.487222466542e+03 -5.077962870007e+03 1.327091973383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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 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 -100.706596 -88.357539 -65.507724 -18.831005 -18.830455 -18.828230 -9.903782 -9.900046 -9.899676 -9.183707 -7.946511 -7.010235 -6.996078 -6.995840 -5.966416 -5.965798 -5.963187 -5.126566 -3.540987 -3.535074 -3.534925 -1.044364 -0.944614 -0.935294 -0.741479 -0.681436 -0.644900 -0.641898 -0.637685 -0.512756 -0.467597 -0.456957 -0.433167 -0.398944 -0.393189 -0.388334 -0.377868 -0.376845 -0.365334 -0.339371 -0.328540 -0.320392 -0.305104 -0.302589 -0.297414 -0.291203 -0.287044 -0.272883 -0.272011 -0.205721 -0.115732 -0.060294 -0.008517 0.006992 0.034547 0.055432 0.058747 0.098533 0.109531 0.116675 0.150354 0.160426 0.161182 0.170875 0.173246 0.182651 0.227658 0.236138 0.236735 0.252986 0.258672 0.271003 0.328296 0.329777 0.356130 0.363393 0.397314 0.434098 0.448048 0.461020 0.471760 0.488108 0.528749 0.562461 0.595366 0.607901 0.637235 0.661943 0.699236 0.706431 0.720418 0.747019 0.776940 0.802718 0.817267 0.837214 0.885525 0.906952 0.965048 1.005713 1.024385 1.035458 1.065084 1.078509 1.089105 1.130998 1.132976 1.150064 1.298094 1.342712 1.535848 4.905259 4.922120 4.944663 4.984583 5.007932 5.014520 5.485766 5.864972 5.878717 5.894596 7.074848 8.528519 22.559457 22.573073 22.577814 41.337987 41.352013 41.423507 142.826458 191.266662 217.379283 137.017392 121.098912 92.155725 29.118227 29.117690 29.118138 15.955484 15.955260 15.955249 21.400140 18.409710 20.480605 20.499243 20.499623 17.471860 17.476721 17.481600 13.059965 12.094686 12.098091 12.099359 2.646637 2.889930 2.848247 3.097517 1.546786 1.558449 1.360985 2.878292 2.294401 2.235059 2.590479 1.779717 1.100577 0.981728 1.012260 1.011826 0.988676 1.009015 1.947450 1.814503 1.999390 2.283277 2.287549 1.891625 1.793588 2.382265 2.407390 2.409935 3.277017 3.402920 3.231771 2.647466 2.036660 1.724668 1.169812 1.235628 1.507832 0.840325 0.977940 1.105898 1.323114 1.321891 1.028189 1.059053 1.272624 1.544460 1.572795 1.586189 1.585838 1.606470 1.469554 1.307884 1.214976 2.334867 1.182931 2.539083 2.873777 2.468217 2.527469 2.591405 2.735217 2.724249 2.977135 2.705884 2.539121 2.931111 2.829039 3.027551 2.890996 2.958916 2.821422 2.763962 2.785859 3.136869 2.953178 2.875468 3.092366 3.137682 2.759400 2.742358 2.712508 2.572753 2.640984 2.618057 2.636437 2.625522 2.812955 4.780556 4.732738 4.969772 9.776620 10.212542 12.639032 11.273261 13.307935 13.386980 22.106845 16.514711 16.518045 16.531682 29.591581 34.687538 57.397768 57.392669 57.393518 105.858631 105.857075 105.850760 369.773264 495.061588 561.560763 1.487222466542D+03 PT2328.700S 2017-06-13T14:49:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S Si O O O C C C H H H H H H H H H 0.008003 0.972188 1.362264 -0.690929 -0.447467 -0.435551 -1.021604 -1.013391 -1.019910 0.258011 0.259394 0.248242 0.256305 0.266366 0.243280 0.253186 0.253224 0.248389 0.00000 -18.82823 -9.90378 -9.90005 -9.89968 -9.18371 -7.94651 -7.01023 -6.99608 -6.99584 -5.96642 -5.96580 -5.96319 -5.12657 -3.54099 -3.53507 -3.53493 -1.04436 -0.94461 -0.93529 -0.74148 -0.68144 -0.64490 -0.64190 -0.63769 -0.51276 -0.46760 -0.45696 -0.43317 -0.39894 -0.39319 -0.38833 -0.37787 -0.37684 -0.36533 -0.33937 -0.32854 -0.32039 -0.30510 -0.30259 -0.29741 -0.29120 -0.28704 -0.27288 -0.27201 -0.20572 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 0.74389 1.22395 0.97465 1.01278 1.09461 0.93202 1.80124 1.78196 1.80209 0.22851 0.23107 0.22837 0.89196 0.62873 0.90404 1.00227 0.66783 1.01346 0.74114 1.22725 0.97853 1.00560 1.19426 0.50557 1.79484 1.79736 1.79550 0.20957 0.21041 0.20825 0.66695 0.68429 0.69100 0.38594 0.54041 0.25461 0.74960 1.22049 0.89696 1.08502 0.83968 0.24877 1.96597 1.97808 1.97672 0.01521 0.00862 0.00922 0.31691 0.47742 0.46307 0.11651 0.14052 0.12839 1.13263 0.85921 0.94923 1.00158 0.92442 1.26348 1.14546 0.35380 0.54019 0.49938 1.13291 0.85882 0.98947 1.01198 1.23265 1.17850 0.83192 0.48757 0.46504 0.27774 1.13294 0.85875 0.99610 1.00985 1.06836 1.04240 1.12606 0.39206 0.38272 0.41777 1.17413 0.81446 0.70327 0.84153 0.91855 0.92286 0.92692 0.23883 0.24402 0.24523 1.17413 0.81446 0.70294 0.84236 0.91768 0.92379 0.92821 0.24325 0.24547 0.24494 1.17414 0.81447 0.70654 0.83264 0.91300 0.92938 0.92133 0.23724 0.24212 0.24535 0.49871 0.22362 0.50049 0.24297 0.49979 0.25613 0.49928 0.23220 0.49916 0.22768 0.50010 0.25474 0.50047 0.23412 0.50048 0.23331 0.49967 0.25875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S Si O O O C C C H H H H H H H H H -0.163436 1.108520 1.362836 -0.669372 -0.466604 -0.427022 -1.029791 -1.037237 -1.016222 0.277667 0.256539 0.244083 0.268523 0.273159 0.245156 0.265407 0.266212 0.241582 0.00000 2.29980500e+00 6.49909437e-02 2.83047073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8455 0.1652 0.7194 5.8919 -75.8581 -77.5856 -80.3356 -0.5595 -0.6923 -0.4374 2.0683 0.3409 -2.4092 -0.5595 -0.6923 -0.4374 52.0015 -28.9162 7.8681 14.6700 -5.4029 9.6178 15.6229 -5.4750 3.0586 2.0982 -1679.1819 -697.5254 -473.8882 82.0593 -36.1512 84.0935 23.9546 -25.4236 27.2457 -414.9772 -370.9252 -198.1827 5.8650 -17.4512 24.3965 0 -1492.1604279 3.376E-9 1.15E-5 1.5377487,0.2534367,-1.7911854,-0.4159799,-0.5147401,-0.32518 C01 [X(C3H9Cl1O3S1Si1)] 2.299805 0.0649909 0.2830471 @ 0.000016455 0.000027539 -0.000014906 -0.000006094 0.000001791 -0.000003229 -0.000004704 -0.000000392 -0.000005873 0.000005453 0.000005190 -0.000002678 -0.000007713 0.000035464 -0.000001407 -0.000002531 0.000019109 0.000003649 -0.000007995 0.000000068 0.000011336 0.000006681 -0.000000461 -0.000009176 -0.000002531 -0.000018915 -0.000000785 -0.000014079 0.000004733 0.000007204 -0.000015826 -0.000004087 0.000011973 -0.000013969 -0.000005182 0.000011020 0.000016688 0.000001588 -0.000007939 0.000005491 0.000004368 -0.000008486 0.000010379 -0.000005949 -0.000003145 -0.000001620 -0.000020824 0.000008362 0.000011689 -0.000020126 -0.000001952 0.000004225 -0.000023914 0.000006035 179.63379999999995 AuxInfo=1/0/N:7,8,9,5,6,4,2,3;1/E:(1,2,3)(4,5);/CRV:4.1,5.1,7.3;/rA:18Cl0S3SiOO1O1CCCHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078059 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C3H9ClO3SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.63379999999995 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,2,3;1/E:(1,2,3)(4,5);/CRV:4.1,5.1,7.3;/rA:18Cl0S3SiOO1O1CCCHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5766.inp" -scrdir="/scratch/" chk=000078059-Freq.chk nprocshared=8 mem=31GB #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 000078059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 28 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 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| 0.000224 0.000058 0.145975 0.036712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.678885e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.4879705677 132 288 132 49 49 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 0 179.63379999999995 AuxInfo=1/0/N:7,8,9,5,6,4,2,3;1/E:(1,2,3)(4,5);/CRV:4.1,5.1,7.3;/rA:18Cl0S3SiOO1O1CCCHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.412055 0.000000 4.254032 3.186175 0.000000 3.188712 1.748341 1.838031 0.000000 3.262894 1.613172 3.432626 2.770140 0.000000 3.276709 1.598608 4.445101 2.718261 2.803750 0.000000 5.573411 3.885078 1.895058 2.995886 3.520098 4.975888 0.000000 3.840151 3.737225 1.895218 3.023669 3.656556 5.272791 3.168821 0.000000 5.310169 4.518445 1.895460 2.802724 5.170458 5.438875 3.191565 3.191261 0.000000 5.381706 3.607997 2.506980 3.243536 2.822715 4.736461 1.104273 3.351278 4.124644 0.000000 6.083817 4.129632 2.512644 3.173911 3.970731 4.901864 1.104162 4.114621 3.360479 1.790394 0.000000 6.416930 4.919923 2.509721 3.965922 4.441355 6.072597 1.106065 3.440236 3.499652 1.788223 1.788023 0.000000 3.304213 3.837184 2.514711 3.175802 4.083448 5.296406 4.110058 1.103471 3.401246 4.319233 4.953190 4.463287 0.000000 3.659118 3.517416 2.512061 3.321521 3.033056 5.114954 3.318062 1.103914 4.131854 3.125893 4.322208 3.654920 1.787082 0.000000 4.885285 4.811417 2.501947 3.978941 4.601178 6.340216 3.475551 1.106027 3.447504 3.768174 4.474534 3.388498 1.790034 1.787956 0.000000 5.797652 4.683860 2.507648 2.952832 5.449349 5.318627 3.382309 4.124603 1.103186 4.351572 3.180386 3.792829 4.369292 4.959474 4.460242 0.000000 4.966545 4.639978 2.506370 2.995147 5.511762 5.510086 4.126613 3.358767 1.103139 4.951744 4.352622 4.494223 3.199290 4.360030 3.688869 1.786721 0.000000 6.196517 5.473503 2.505331 3.807386 5.930893 6.481383 3.463411 3.488208 1.106056 4.475058 3.705899 3.415085 3.803263 4.480991 3.385918 1.791591 1.793224 0.000000 C3H9ClO3SSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.63379999999995 AuxInfo=1/0/N:7,8,9,5,6,4,2,3;1/E:(1,2,3)(4,5);/CRV:4.1,5.1,7.3;/rA:18Cl0S3SiOO1O1CCCHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.3183601 0.6375211 0.5661143 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= 16503 LenC2= 3279 LenP2D= 10101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.68D-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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1491.46333366828 -1491.67094219656 -0.207608528280 -1490.21340476090 1.457537435662 -1491.65714821676 -1.443743455863 -1491.78376567285 -0.126617456095 -1491.64179282531 0.141972847542 -1492.03498943091 -0.393196605598 -1492.01457472221 0.020414708703 -1492.01687253374 -0.002297811535 -1492.11424915105 -0.097376617311 -1492.15790547917 -0.043656328118 -1492.16004133565 -0.002135856478 -1492.16029348182 -0.000252146169 -1492.16029580930 -0.000002327483 -1492.16052926684 -0.000233457540 -1492.16052708929 0.000002177550 -1492.16052953195 -0.000002442663 -1492.16052944758 0.000000084378 -1492.16052953070 -0.000000083127 -1492.16052955874 -0.000000028042 -1492.16052956188 -0.000000003139 -1492.16052956217 -0.000000000289 -1492.16052956216 0.000000000011 -1492.16052956 23 1.487222111942e+03 -5.077962153719e+03 1.327091541647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 4160749568 MDV= 4122145616 LenX= 4122145616 LenY= 4122127751 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712766. 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= 7.14D-15 1.75D-09 XBig12= 5.32D+02 1.87D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.14D-15 1.75D-09 XBig12= 6.38D+02 6.60D+00. 54 vectors produced by pass 2 Test12= 7.14D-15 1.75D-09 XBig12= 3.75D+00 4.64D-01. 54 vectors produced by pass 3 Test12= 7.14D-15 1.75D-09 XBig12= 6.42D-03 1.98D-02. 35 vectors produced by pass 4 Test12= 7.14D-15 1.75D-09 XBig12= 7.33D-07 9.07D-05. 5 vectors produced by pass 5 Test12= 7.14D-15 1.75D-09 XBig12= 7.59D-11 1.35D-06. 3 vectors produced by pass 6 Test12= 7.14D-15 1.75D-09 XBig12= 1.07D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.560 6.164 112.120 -0.542 -0.780 89.363 243.619 32.620 324.167 10.728 -4.530 227.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT324.600S 2017-06-13T14:52:08.000+02:00 -100.70661 -88.35755 -65.50772 -18.83101 -18.83046 -18.82825 -9.90378 -9.90003 -9.89968 -9.18372 -7.94652 -7.01025 -6.99609 -6.99585 -5.96642 -5.96581 -5.96320 -5.12657 -3.54099 -3.53507 -3.53492 -1.04437 -0.94462 -0.93530 -0.74150 -0.68143 -0.64490 -0.64189 -0.63769 -0.51276 -0.46760 -0.45696 -0.43317 -0.39895 -0.39319 -0.38833 -0.37787 -0.37684 -0.36533 -0.33938 -0.32854 -0.32039 -0.30511 -0.30260 -0.29742 -0.29120 -0.28705 -0.27289 -0.27204 -0.20572 -0.11574 -0.06030 -0.00850 0.00694 0.03451 0.05545 0.05875 0.09853 0.10953 0.11665 0.15036 0.16042 0.16119 0.17087 0.17325 0.18265 0.22764 0.23613 0.23675 0.25298 0.25864 0.27099 0.32830 0.32976 0.35607 0.36339 0.39727 0.43408 0.44803 0.46100 0.47166 0.48805 0.52875 0.56242 0.59534 0.60789 0.63720 0.66194 0.69921 0.70642 0.72032 0.74700 0.77697 0.80273 0.81724 0.83720 0.88554 0.90696 0.96505 1.00572 1.02439 1.03545 1.06509 1.07851 1.08911 1.13100 1.13298 1.15006 1.29812 1.34274 1.53582 4.90526 4.92211 4.94464 4.98458 5.00793 5.01450 5.48576 5.86493 5.87865 5.89459 7.07485 8.52849 22.55945 22.57307 22.57781 41.33797 41.35200 41.42350 142.82646 191.26665 217.37926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S Si O O O C C C H H H H H H H H H -0.163455 1.108531 1.362451 -0.669253 -0.466540 -0.426999 -1.029609 -1.037207 -1.016286 0.277669 0.256511 0.244051 0.268553 0.273193 0.245174 0.265407 0.266216 0.241591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl S Si O O O C C C -0.163455 1.108531 1.362451 -0.669253 -0.466540 -0.426999 -0.251377 -0.250286 -0.243072 0.00000 -2.26799010e+00 4.17189197e-01 -2.34213680e-01 1.25559839e+02 6.16444632e+00 1.12120187e+02 -5.41846914e-01 -7.80102774e-01 8.93631842e+01 -7.6382 0.0005 0.0025 0.0028 5.0891 14.1307 35.8243 50.0305 96.6024 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 35.1030 49.9870 96.5478 111.7444 126.0588 143.4184 156.6145 163.8403 173.1746 193.1296 202.2598 224.4598 234.5567 261.6400 291.7451 373.2443 423.1107 503.5599 604.3607 670.1300 715.2763 724.2085 765.2584 811.6077 817.7399 849.8816 923.5863 927.3384 927.9358 985.2651 1306.4289 1314.1324 1325.3754 1429.3486 1439.9273 1444.4469 1445.5514 1447.6817 1462.7041 2988.7183 2992.8053 2993.9792 3089.7136 3093.3804 3096.8485 3103.6789 3110.4088 3114.2636 4.5056 6.6434 5.0719 1.0192 3.8076 1.1034 1.4723 1.8391 6.4527 3.2761 3.2863 3.2110 7.4657 7.3073 7.6092 11.2308 21.3875 10.4670 4.3416 13.5491 2.8030 2.8994 1.1747 1.4072 1.3897 13.2737 1.5351 1.5425 1.5366 15.2723 1.1933 1.1956 1.1819 1.0518 1.0489 1.0506 1.0483 1.0487 1.0465 1.0350 1.0354 1.0349 1.0971 1.0969 1.0972 1.0991 1.0989 1.0991 0.0033 0.0098 0.0279 0.0075 0.0356 0.0134 0.0213 0.0291 0.1140 0.0720 0.0792 0.0953 0.2420 0.2947 0.3816 0.9218 2.2559 1.5638 0.9343 3.5849 0.8449 0.8960 0.4053 0.5462 0.5475 5.6488 0.7715 0.7816 0.7796 8.7350 1.1999 1.2165 1.2232 1.2661 1.2813 1.2914 1.2906 1.2949 1.3192 5.4473 5.4641 5.4658 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