Gaussian 09 GINC-KIMIK2027 CBGUSER 000260880 EM64L-G09RevD.01 16-Feb-2018 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 179.61219999999992 0 1 AuxInfo=1/0/N:11,7,8,9,5,6,10,1,4,3,2/E:(2,3)/CRV:7.3,9.1/rA:26ClSiOO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s1s2;s2;s2;s5;s3s4s9;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28442.inp" -scrdir="/scratch/" chk=000260880.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 000260880 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 35 28 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 6 5 6 7 8 10 11 10 9 12 13 14 15 16 17 18 19 20 21 10 22 23 24 25 26 1.7986 1.8806 1.8924 1.8603 1.8631 1.3824 1.4508 1.2074 1.5236 1.119 1.1189 1.1087 1.1093 1.1007 1.1004 1.1043 1.1028 1.1007 1.0994 1.5083 1.1141 1.1135 1.0941 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 6 6 7 10 2 2 2 9 9 12 1 1 1 2 2 14 2 2 2 16 16 17 2 2 2 19 19 20 5 5 5 10 10 22 3 3 4 3 3 3 24 24 25 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 11 9 12 13 12 13 13 2 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 4 9 9 24 25 26 25 26 26 109.3323 108.4827 111.4875 109.1954 107.0645 111.2392 117.0249 116.8646 107.3478 106.2291 110.1796 110.2415 105.2891 109.8656 107.6755 107.6815 112.2395 111.809 107.3685 111.6655 112.0965 110.2559 107.5643 107.3139 107.7336 110.1857 111.5326 112.3471 107.3427 107.4913 107.7214 110.1423 111.3083 111.7132 109.873 107.6668 105.996 121.3907 108.1902 130.4108 109.5814 109.5702 102.7669 110.6193 112.0501 111.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 10 10 10 2 2 2 12 12 12 13 13 13 5 5 22 22 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 12 13 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 4 9 24 25 26 10 22 23 10 22 23 10 22 23 3 4 3 4 3 4 -62.1645 173.5468 61.2969 178.8456 54.5569 -57.693 56.0203 -68.2683 179.4817 -57.2827 62.4877 -176.7824 61.2644 -178.9652 -58.2353 -178.1968 -58.4265 62.3034 -176.341 -55.5616 64.4538 64.5829 -174.6377 -54.6223 -53.3656 67.4138 -172.5708 57.5613 176.6709 -62.2647 177.099 -63.7914 57.273 -63.6721 55.4375 176.5019 -0.0893 -179.1461 61.4812 -60.0623 -179.2332 -171.2178 66.6609 -51.6142 -48.3793 -170.5007 71.2243 67.4029 -54.7185 -172.9936 -141.1941 39.8633 -18.2278 162.8296 96.7742 -82.1683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 4956 LenP2D= 15753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.12D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00370 0.00488 0.00887 0.00940 0.01114 0.01280 0.01952 0.03598 0.03822 0.04012 0.04549 0.05030 0.05143 0.05326 0.05440 0.05685 0.05913 0.06011 0.06121 0.06169 0.06193 0.08762 0.09618 0.10180 0.10636 0.12428 0.13082 0.13651 0.14500 0.14645 0.15233 0.15804 0.15999 0.16000 0.16001 0.16001 0.16021 0.16045 0.16078 0.16382 0.19423 0.20240 0.20543 0.21371 0.21797 0.21986 0.22166 0.23841 0.25078 0.25878 0.27591 0.30748 0.31656 0.31689 0.32025 0.32262 0.32502 0.32705 0.32814 0.33219 0.33379 0.33601 0.33623 0.33684 0.33835 0.34298 0.34312 0.34494 0.39772 0.48034 0.90440 RFO step: Lambda=-1.09068991D-07. 1 2 3 0.00241340 0.00000477 0.00000000 0.00000430 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.59922 3.62497 3.64637 3.60546 3.62414 2.64599 2.80386 2.36475 2.91801 2.09269 2.09172 2.08340 2.08336 2.08891 2.08897 2.08790 2.08973 2.08921 2.08929 2.88020 2.08779 2.09749 2.08471 2.08424 2.07667 1.90626 1.92338 1.93466 1.90172 1.85704 1.93917 2.01862 1.99839 1.90117 1.88938 1.91016 1.90879 1.85007 1.92305 1.83690 1.83635 1.98039 1.97137 1.90554 1.94265 1.93709 1.92611 1.88378 1.88599 1.88627 1.92503 1.94104 1.95262 1.87943 1.88112 1.88185 1.96647 1.94868 1.94078 1.88838 1.85819 1.85552 2.14316 1.92625 2.21358 1.92599 1.92355 1.82886 1.90375 1.94067 1.94036 -0.91136 -3.05619 1.22278 -2.99991 1.13844 -0.86577 1.12927 -1.01556 -3.01978 -0.95209 1.10238 -3.00011 1.14978 -3.07894 -0.89823 -3.04129 -0.98682 1.19388 -3.10436 -1.00584 1.08486 1.08752 -3.09714 -1.00644 -0.95298 1.14554 -3.04695 1.05729 3.14127 -1.03635 3.12794 -1.07127 1.03429 -1.08760 0.99638 3.10194 0.01288 -3.10876 1.04818 -1.05551 3.13874 -2.98498 1.16890 -0.90039 -0.84501 -2.97432 1.23958 1.17465 -0.95465 -3.02395 -2.80053 0.36202 -0.63752 2.52503 1.35079 -1.76986 0.00007 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00046 0.00002 -0.00017 -0.00026 -0.00001 -0.00039 0.00028 -0.00011 0.00008 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00005 0.00003 0.00014 0.00006 -0.00007 -0.00001 -0.00005 -0.00002 -0.00015 -0.00002 -0.00029 0.00065 -0.00056 0.00037 0.00017 -0.00017 -0.00001 0.00040 0.00012 -0.00011 -0.00023 0.00001 -0.00003 -0.00010 -0.00016 0.00043 -0.00019 0.00063 -0.00033 -0.00002 0.00002 -0.00011 -0.00021 0.00051 0.00007 -0.00034 -0.00011 -0.00006 -0.00008 -0.00003 -0.00031 0.00011 -0.00007 0.00039 -0.00007 0.00017 0.00009 -0.00025 -0.00012 -0.00011 -0.00003 0.00015 -0.00002 0.00013 0.00110 0.00108 0.00115 0.00041 0.00039 0.00046 0.00016 0.00014 0.00021 -0.00258 -0.00271 -0.00274 -0.00230 -0.00243 -0.00246 -0.00184 -0.00196 -0.00199 0.00141 0.00164 0.00115 0.00121 0.00143 0.00095 0.00128 0.00150 0.00101 0.00322 0.00346 0.00317 0.00255 0.00279 0.00250 0.00320 0.00344 0.00315 0.00001 -0.00060 0.00386 0.00383 0.00375 -0.00161 -0.00127 -0.00105 -0.00166 -0.00133 -0.00110 -0.00194 -0.00160 -0.00138 -0.00246 -0.00310 -0.00292 -0.00356 -0.00284 -0.00348 -0.00019 0.00001 -0.00003 -0.00004 -0.00005 0.00009 -0.00011 0.00002 -0.00007 0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00010 0.00013 0.00002 0.00001 0.00001 -0.00005 0.00019 -0.00005 -0.00014 -0.00005 0.00005 -0.00002 -0.00006 -0.00009 0.00014 -0.00007 0.00004 0.00005 -0.00009 0.00008 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00004 0.00004 0.00002 -0.00002 -0.00005 0.00003 0.00025 -0.00002 -0.00013 -0.00015 0.00000 0.00001 -0.00016 0.00014 -0.00012 0.00020 -0.00003 -0.00003 -0.00006 0.00004 -0.00032 -0.00035 -0.00023 -0.00024 -0.00027 -0.00015 -0.00027 -0.00030 -0.00019 -0.00070 -0.00091 -0.00086 -0.00085 -0.00106 -0.00102 -0.00081 -0.00102 -0.00098 0.00081 0.00075 0.00083 0.00094 0.00089 0.00097 0.00091 0.00085 0.00093 0.00139 0.00142 0.00141 0.00138 0.00141 0.00140 0.00142 0.00145 0.00144 -0.00038 -0.00001 0.00157 0.00155 0.00141 -0.00016 -0.00019 -0.00035 -0.00012 -0.00016 -0.00031 -0.00015 -0.00018 -0.00034 -0.00062 -0.00023 -0.00037 0.00002 -0.00051 -0.00012 0.00026 0.00003 -0.00020 -0.00031 -0.00006 -0.00030 0.00017 -0.00009 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00002 0.00003 0.00004 0.00012 0.00006 -0.00008 -0.00001 -0.00004 -0.00002 -0.00023 -0.00012 -0.00017 0.00067 -0.00055 0.00038 0.00012 0.00001 -0.00006 0.00027 0.00007 -0.00006 -0.00025 -0.00006 -0.00012 0.00005 -0.00023 0.00048 -0.00014 0.00054 -0.00025 -0.00001 -0.00002 -0.00009 -0.00019 0.00048 0.00011 -0.00030 -0.00009 -0.00008 -0.00013 0.00000 -0.00006 0.00009 -0.00020 0.00024 -0.00007 0.00018 -0.00006 -0.00011 -0.00025 0.00009 -0.00006 0.00012 -0.00009 0.00018 0.00079 0.00074 0.00092 0.00017 0.00012 0.00031 -0.00011 -0.00016 0.00002 -0.00328 -0.00362 -0.00360 -0.00316 -0.00349 -0.00348 -0.00265 -0.00299 -0.00297 0.00222 0.00239 0.00198 0.00215 0.00232 0.00191 0.00219 0.00235 0.00195 0.00461 0.00489 0.00459 0.00393 0.00420 0.00390 0.00462 0.00489 0.00459 -0.00038 -0.00061 0.00542 0.00538 0.00516 -0.00177 -0.00147 -0.00140 -0.00179 -0.00149 -0.00142 -0.00208 -0.00178 -0.00171 -0.00308 -0.00333 -0.00329 -0.00354 -0.00335 -0.00360 3.59949 3.62500 3.64617 3.60515 3.62408 2.64569 2.80403 2.36466 2.91803 2.09270 2.09173 2.08343 2.08336 2.08888 2.08901 2.08792 2.08971 2.08923 2.08933 2.88032 2.08784 2.09741 2.08470 2.08420 2.07665 1.90603 1.92326 1.93449 1.90239 1.85649 1.93955 2.01874 1.99841 1.90112 1.88965 1.91022 1.90873 1.84983 1.92300 1.83679 1.83639 1.98016 1.97184 1.90540 1.94320 1.93684 1.92610 1.88376 1.88591 1.88608 1.92551 1.94116 1.95232 1.87934 1.88105 1.88172 1.96647 1.94862 1.94087 1.88818 1.85843 1.85545 2.14334 1.92619 2.21347 1.92574 1.92364 1.82880 1.90387 1.94058 1.94053 -0.91057 -3.05545 1.22370 -2.99974 1.13857 -0.86546 1.12915 -1.01573 -3.01976 -0.95537 1.09876 -3.00371 1.14662 -3.08243 -0.90171 -3.04394 -0.98981 1.19091 -3.10214 -1.00345 1.08684 1.08968 -3.09482 -1.00453 -0.95080 1.14790 -3.04500 1.06191 -3.13703 -1.03176 3.13186 -1.06707 1.03819 -1.08298 1.00127 3.10653 0.01251 -3.10938 1.05361 -1.05013 -3.13928 -2.98675 1.16743 -0.90179 -0.84680 -2.97580 1.23816 1.17257 -0.95644 -3.02566 -2.80360 0.35869 -0.64081 2.52148 1.34744 -1.77346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.009990 0.002413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.889033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 6 5 6 7 8 10 11 10 9 12 13 14 15 16 17 18 19 20 21 10 22 23 24 25 26 1.9046 1.9183 1.9296 1.9079 1.9178 1.4002 1.4837 1.2514 1.5441 1.1074 1.1069 1.1025 1.1025 1.1054 1.1054 1.1049 1.1058 1.1056 1.1056 1.5241 1.1048 1.1099 1.1032 1.1029 1.0989 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 6 6 7 10 2 2 2 9 9 12 1 1 1 2 2 14 2 2 2 16 16 17 2 2 2 19 19 20 5 5 5 10 10 22 3 3 4 3 3 3 24 24 25 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 11 9 12 13 12 13 13 2 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 4 9 9 24 25 26 25 26 26 109.2204 110.2014 110.8476 108.9604 106.4006 111.1064 115.6582 114.4995 108.9293 108.2537 109.4439 109.3656 106.0014 110.1828 105.2467 105.215 113.468 112.951 109.1796 111.3059 110.987 110.3579 107.9326 108.0594 108.0753 110.296 111.2134 111.8769 107.6833 107.7805 107.8223 112.6705 111.651 111.1984 108.1963 106.4662 106.3135 122.7938 110.3662 126.8288 110.3512 110.2112 104.786 109.077 111.1922 111.1742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 10 10 10 2 2 2 12 12 12 13 13 13 5 5 22 22 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 9 12 13 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 4 9 24 25 26 10 22 23 10 22 23 10 22 23 3 4 3 4 3 -52.217 -175.1067 70.0603 -171.8823 65.2281 -49.6049 64.7021 -58.1875 -173.0206 -54.5508 63.1615 -171.8934 65.8775 -176.4101 -51.465 -174.253 -56.5406 68.4045 -177.8668 -57.6302 62.1578 62.3105 -177.4529 -57.6649 -54.602 65.6347 -174.5774 60.5785 -180.0185 -59.3785 179.2176 -61.3794 59.2606 -62.3149 57.0882 177.7281 0.7381 -178.1191 60.0565 -60.4762 -180.1632 -171.0268 66.973 -51.5887 -48.4155 -170.4157 71.0225 67.3026 -54.6976 -173.2593 -160.4583 20.7419 -36.527 144.6733 77.3944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 179.61219999999992 AuxInfo=1/0/N:11,7,8,9,5,6,10,1,4,3,2/E:(2,3)/CRV:7.3,9.1/rA:26ClSiOO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s1s2;s2;s2;s5;s3s4s9;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021454 0.000000 5.680540 5.192270 0.000000 6.109958 4.772694 2.260005 0.000000 3.540951 1.880647 3.573864 2.966610 0.000000 1.798612 1.892351 5.575232 5.869219 3.078004 0.000000 3.577006 1.860316 6.589941 5.764466 3.035763 3.058873 0.000000 4.621701 1.863054 5.872617 5.387077 3.094291 3.020115 3.072922 0.000000 4.176228 2.906499 2.342622 2.468650 1.523586 3.602935 4.442290 3.576518 0.000000 5.298891 4.228967 1.382374 1.207426 2.485784 5.023998 5.505266 4.894713 1.508344 0.000000 6.953068 6.534226 1.450760 2.683269 4.802011 6.988503 7.805126 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3.144331 0.000000 5.724214 5.315426 0.000000 5.982059 4.800176 2.329056 0.000000 3.616276 1.918252 3.751377 2.932166 0.000000 1.904628 1.929575 5.617432 5.823805 3.136874 0.000000 3.754657 1.907925 6.854141 5.899866 3.138078 3.123423 0.000000 4.786545 1.917814 5.922830 5.488909 3.158511 3.080744 3.154906 0.000000 4.024503 2.919029 2.401867 2.485047 1.544146 3.515317 4.529217 3.679541 0.000000 5.209268 4.294443 1.400199 1.251372 2.553743 4.991877 5.690850 4.987114 1.524139 0.000000 7.057536 6.674622 1.483741 2.735409 4.974215 7.075315 8.103998 7.250836 3.777713 2.441556 0.000000 4.654207 2.506843 4.077358 2.647235 1.107401 4.087078 3.369520 3.330439 2.179262 2.714778 5.099743 0.000000 3.266543 2.497006 3.985110 3.109128 1.106892 3.395505 3.228029 4.092053 2.177871 2.859754 5.099439 1.768430 0.000000 2.438749 2.575481 5.140885 5.748741 3.413257 1.102488 4.105164 3.290090 3.289987 4.749997 6.620566 4.396194 3.810439 0.000000 2.438275 2.568606 6.697984 6.882487 4.110762 1.102467 3.298610 3.384700 4.582705 6.075356 8.163269 4.972768 4.359734 1.797092 0.000000 4.168831 2.528778 7.756930 6.926074 4.103609 3.356684 1.105406 3.335881 5.384757 6.646852 9.060741 4.364343 4.267336 4.364203 3.160690 0.000000 4.725802 2.524464 7.069254 5.776678 3.333958 4.092451 1.105433 3.421899 4.816950 5.789932 8.208367 3.192984 3.471697 4.989928 4.341108 1.787841 0.000000 3.327154 2.515470 6.946648 6.019989 3.361889 3.301969 1.104867 4.106307 4.760458 5.827775 8.153615 3.722449 3.076767 4.342484 3.519580 1.788822 1.789023 0.000000 5.619137 2.524315 6.163610 5.369947 3.371552 4.054937 3.385147 1.105839 4.017754 5.100823 7.366182 3.167727 4.335459 4.317087 4.396229 3.645788 3.284673 4.404983 0.000000 5.097732 2.536667 6.936792 6.581647 4.119983 3.294822 3.356527 1.105561 4.684581 6.050503 8.297802 4.344631 4.952192 3.579957 3.226772 3.162029 3.722905 4.347406 1.785460 0.000000 5.032848 2.545686 5.425231 5.347676 3.386366 3.286475 4.119650 1.105606 3.415213 4.689450 6.756858 3.644013 4.406389 3.114672 3.700326 4.352844 4.434617 4.975178 1.786603 1.786854 0.000000 3.395775 3.201004 2.482591 3.268137 2.205414 3.148301 4.838208 4.151612 1.104811 2.143659 3.938015 3.105452 2.506480 2.748345 4.233352 5.617007 5.334730 4.924486 4.717499 5.021668 3.825839 0.000000 4.634974 3.063682 2.767078 3.043042 2.203600 3.689948 4.845376 3.199590 1.109942 2.124617 4.114995 2.610312 3.107340 3.288024 4.655072 5.568833 5.106360 5.289899 3.528199 4.207615 2.665675 1.772422 0.000000 7.762096 6.952433 2.134710 2.724119 5.251397 7.578075 8.369287 7.303960 4.124722 2.734720 1.103180 5.165897 5.521051 7.141339 8.651673 9.323941 8.352789 8.528363 7.273063 8.376247 6.791775 4.523266 4.271530 0.000000 7.103090 6.916777 2.132763 2.719027 5.104039 7.363180 8.155916 7.719276 4.144449 2.735499 1.102930 5.196041 5.007296 7.036477 8.464790 9.169424 8.221733 8.079646 7.806579 8.776128 7.358188 4.294131 4.709569 1.796889 0.000000 7.480336 7.370020 2.059461 3.800468 5.786225 7.537662 8.893847 7.904337 4.459346 3.320132 1.098928 6.031220 5.912770 6.958705 8.602113 9.807950 9.086522 8.929369 8.113910 8.907879 7.309197 4.406211 4.708098 1.816906 1.816504 0.000000 1.0765825 0.3668272 0.3148252 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 4928 LenP2D= 15605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1174.60023154015 -1174.63823062516 -0.037999085012 -1174.84638877260 -0.208158147437 -1173.93477387999 0.911614892604 -1174.85129490997 -0.916521029978 -1174.95633960326 -0.105044693289 -1174.95836992421 -0.002030320952 -1174.95855861911 -0.000188694896 -1174.95858026971 -0.000021650605 -1174.95877514943 -0.000194879715 -1174.95877517228 -0.000000022855 -1174.95877539377 -0.000000221483 -1174.95877550591 -0.000000112140 -1174.95877555145 -0.000000045544 -1174.95877555254 -0.000000001095 -1174.95877555257 -0.000000000029 -1174.95877555258 -0.000000000010 -1174.95877555 17 1.171311496031e+03 -4.412101111964e+03 1.247963343441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.73038780e-02 3.81701796e-01 -7.11917993e-01 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 17 14 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004643018 -0.032828601 0.017209943 -0.002545926 -0.000497237 -0.001492795 0.006186374 -0.012141274 -0.015805943 -0.011314404 0.040843308 0.053398215 0.001847319 0.000292410 0.018716135 0.008901157 0.017856403 -0.026607995 0.009551468 -0.003063311 0.011382660 0.001249650 0.012967227 -0.006399402 0.005778655 -0.000924495 -0.007681085 0.010766234 -0.033270155 -0.048708954 -0.004242851 -0.003602325 -0.002641613 -0.000743283 -0.004415156 -0.004237086 -0.002105844 0.004978894 -0.003334185 0.001676915 0.000370538 0.002443179 -0.003250322 0.000174549 0.001018337 0.003325059 0.000595492 -0.000541315 -0.001122888 0.002392691 0.001716947 0.000128940 -0.000342539 0.001191031 -0.000246872 0.002603461 0.000214160 0.002882422 0.000619990 -0.001332797 -0.001915670 0.000379973 -0.003678364 -0.003344825 0.005329772 0.004605320 0.000035622 -0.000442732 0.002853534 -0.005914343 0.004183037 0.001386528 -0.004186417 -0.000836337 0.005506555 -0.006753152 -0.001223583 0.000818989 0.053398215 0.012654891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1174.97137910729 -1174.97146620826 -0.000087100976 -1174.97146641971 -0.000000211441 -1174.97163731262 -0.000170892911 -1174.97163728841 0.000000024212 -1174.97163759756 -0.000000309155 -1174.97163769215 -0.000000094592 -1174.97163777065 -0.000000078493 -1174.97163777159 -0.000000000944 -1174.97163777169 -0.000000000103 -1174.97163777170 -0.000000000005 -1174.97163777 11 1.170608995808e+03 -4.381615680341e+03 1.233170485845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.685449 -65.446990 -18.806250 -18.760229 -10.026843 -9.949808 -9.936582 -9.918696 -9.886060 -9.882720 -9.876158 -9.163786 -6.989629 -6.975903 -6.975773 -5.068499 -3.479487 -3.478602 -3.478309 -1.006206 -0.928764 -0.756254 -0.717881 -0.659499 -0.642686 -0.618268 -0.600042 -0.577197 -0.499779 -0.453163 -0.435063 -0.425886 -0.409787 -0.401625 -0.399387 -0.373487 -0.371009 -0.369558 -0.361625 -0.356689 -0.348087 -0.344412 -0.332230 -0.310093 -0.305292 -0.298367 -0.273106 -0.263811 -0.256513 -0.249701 -0.237348 -0.226997 -0.044412 -0.038102 0.038348 0.054564 0.056921 0.060468 0.083222 0.096277 0.109843 0.114154 0.122854 0.137716 0.141218 0.149239 0.156095 0.164085 0.165723 0.170563 0.172794 0.183623 0.192953 0.202823 0.206235 0.214057 0.221513 0.229199 0.240790 0.249348 0.256776 0.260617 0.270787 0.277566 0.282164 0.300173 0.314700 0.324482 0.338039 0.351777 0.374818 0.394211 0.403028 0.424689 0.437373 0.457947 0.471237 0.490275 0.506037 0.523431 0.532363 0.547560 0.605645 0.627268 0.664827 0.698240 0.705687 0.739475 0.760062 0.786140 0.814766 0.835181 0.838405 0.858143 0.892374 0.905682 0.913366 0.936843 0.952317 1.004641 1.028042 1.040170 1.048517 1.052650 1.072444 1.092496 1.097603 1.113283 1.130941 1.146814 1.156633 1.184303 1.244031 1.258776 1.397133 1.636642 1.704355 4.989461 5.031620 5.056407 5.616917 5.904443 5.916902 5.931397 8.669742 22.400601 22.502423 22.545077 22.587685 22.594361 22.606192 22.662078 41.498609 41.538043 142.978242 217.539050 137.017229 92.155156 29.116153 29.117173 15.957314 15.958610 15.957331 15.956393 15.957094 15.956215 15.956041 21.398760 20.480218 20.497844 20.498108 13.055821 12.092948 12.092988 12.092858 2.492117 2.826204 2.605457 1.486724 1.557718 1.441362 1.315461 1.864617 1.489405 1.826167 1.321692 1.176137 1.422733 1.744434 1.371791 1.045481 1.296969 1.058774 1.475571 1.190250 1.157036 1.236828 1.194686 1.332250 1.429324 2.102083 1.497719 1.356107 1.546329 2.268101 2.286909 2.171272 2.402539 2.244142 2.299435 1.821912 1.231539 1.297629 1.269113 1.292511 1.216678 1.560265 1.312929 0.782961 1.074987 1.177614 1.348869 1.559778 1.015005 1.466986 1.075190 1.087932 1.351550 1.430948 1.589852 1.445993 1.513822 1.235389 1.208383 1.582655 1.415820 1.402292 1.624362 1.594559 1.568274 1.910879 1.862053 1.424726 1.728448 1.596304 1.420198 1.765865 1.900155 1.437222 1.427206 1.695712 2.135822 2.162294 2.687361 2.535235 2.949789 2.159013 2.235059 2.337421 2.936800 2.352408 2.764209 3.109431 2.803292 2.757103 2.723871 2.770603 2.959399 2.890289 2.781867 2.960700 3.007429 2.995637 2.997396 3.072658 2.669291 2.738564 2.681415 2.672501 2.760271 2.671473 2.597599 2.683357 2.658475 2.619479 2.753376 2.651083 2.693222 2.786930 2.715362 2.847845 5.056242 5.356685 9.678101 9.730411 9.756188 22.102186 16.519700 16.555588 16.573366 34.745938 57.406422 57.391037 57.393812 57.400747 57.400414 57.391125 57.379269 105.850156 105.841912 369.874511 561.713434 1.170608995808D+03 PT1384.500S 2018-02-16T21:05:35.000+01:00 Mulliken charges: 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 Cl Si O O C C C C C C C H H H H H H H 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0.00730 0.03092 0.11427 -0.00653 -0.00433 -0.01116 -0.00383 0.00229 -0.00047 -0.02686 -0.00081 0.00004 -0.10706 0.00603 0.07143 -0.02157 -0.20889 -0.36742 -0.10626 0.03924 -0.06707 -0.34851 0.18671 0.60741 -0.30273 -0.39207 1.49747 -0.08531 0.12049 0.93944 -0.64194 0.30558 0.02872 -0.00730 0.36871 -0.00215 0.19410 0.22134 0.44319 0.01213 -0.45329 0.40560 -0.37153 0.65609 -0.04019 0.63670 -0.75943 0.68165 0.62104 0.53585 0.28779 -0.01043 0.07985 -0.25795 -0.69582 0.17637 0.20660 -0.25732 0.21101 0.34777 -0.17739 -0.19556 0.22704 0.05071 -0.05597 0.08063 0.20358 0.34542 -0.32569 -0.79605 -1.27930 -0.31834 0.38967 -0.04108 -0.19018 -0.04492 -0.03245 0.54339 0.15465 0.18025 -0.15905 0.44460 0.90376 -1.29884 -0.34293 -1.62188 -0.24507 -0.42412 0.08789 -0.06784 -0.32680 0.50035 -0.36079 0.24333 0.00528 0.01185 0.00139 0.00023 -0.02060 -0.00034 -0.00688 0.00137 0.00585 0.01007 -0.11714 0.00002 -0.01368 -0.01810 -0.01115 -0.02679 0.04130 0.01078 -0.00479 0.00106 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97399 1.01246 1.07897 0.93428 1.80234 1.78744 1.79742 0.22813 0.22923 0.22833 0.90960 0.72023 0.84894 0.98627 0.70554 0.87954 0.74954 1.22056 0.89631 1.08491 0.80188 0.29174 1.97568 1.97343 1.97509 0.00980 0.01117 0.01012 0.45013 0.41975 0.44258 0.13831 0.12257 0.13119 1.13243 0.85926 0.95425 0.88935 0.98277 1.22708 1.19973 0.17034 0.44022 0.41159 1.13254 0.85916 0.97733 0.85430 1.28837 1.03757 1.04959 0.42285 0.35132 0.26618 1.17420 0.81437 0.69750 0.79622 0.89803 0.92140 0.88530 0.18935 0.24478 0.16486 1.17443 0.81417 0.71153 0.91914 0.94615 0.76929 0.89166 0.27071 0.16182 0.22322 1.17416 0.81445 0.70336 0.83135 0.91689 0.91380 0.92388 0.24322 0.22771 0.25563 1.17417 0.81444 0.70239 0.83344 0.90682 0.92454 0.91742 0.22715 0.26835 0.24753 1.17424 0.81417 0.72314 0.65621 0.83802 0.94145 0.90213 0.05952 0.20522 0.15250 1.17470 0.81391 0.80815 0.25611 0.88401 0.73369 0.79903 0.04525 0.14948 0.09098 1.17437 0.81434 0.75161 0.67144 0.68613 0.97832 0.96439 0.07195 0.20156 0.19052 0.50326 0.24239 0.50473 0.24257 0.50639 0.21900 0.50610 0.21582 0.50266 0.26410 0.50224 0.26073 0.50124 0.24466 0.50170 0.25400 0.50263 0.25828 0.50320 0.26340 0.50729 0.23039 0.50705 0.25523 0.51004 0.25013 0.50993 0.24727 0.51310 0.25357 Mulliken charges: 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 Cl Si O O C C C C C C C H H H H H H H H H H H H H H H -0.090581 1.295247 -0.267021 -0.239208 -0.786001 -0.882116 -1.004441 -1.016248 -0.466608 0.244690 -0.504630 0.254352 0.252703 0.274611 0.278077 0.233241 0.237032 0.254108 0.244299 0.239087 0.233402 0.262324 0.237724 0.239826 0.242798 0.233332 0.00000 5.36844753e-02 5.83638792e-01 -8.02438656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1365 1.4835 -2.0396 2.5257 -70.6388 -88.6564 -83.6656 8.0545 1.6831 -2.5457 10.3481 -7.6695 -2.6786 8.0545 1.6831 -2.5457 -159.0644 43.5122 6.0773 -47.7789 7.7026 -16.6628 -21.8765 3.6837 8.0950 9.0119 -2919.6993 -1001.5606 -453.7798 138.2850 9.4584 104.1127 -36.0793 9.0200 -33.1838 -759.8027 -657.7597 -236.0735 -25.4667 20.2456 27.1641 0 -1174.9716378 8.799E-9 2.888E-5 7.6935711,-5.7020701,-1.991501,5.9883525,1.2513258,-1.892697 C01 [X(C7H15Cl1O2Si1)] 0.0536845 0.5836388 -0.8024387 @ -0.000007350 -0.000052468 0.000038331 0.000027327 0.000027685 0.000049766 0.000025369 0.000041466 0.000002581 0.000031156 -0.000033646 -0.000056603 -0.000000956 -0.000016805 -0.000083928 0.000021259 0.000089313 -0.000021905 -0.000059406 -0.000008473 -0.000056278 0.000009613 -0.000039515 0.000055066 0.000042571 -0.000009651 -0.000007284 -0.000084672 0.000000041 0.000075571 0.000001734 -0.000019463 0.000012268 -0.000001708 -0.000000995 0.000014302 -0.000001917 0.000003660 0.000009645 -0.000005309 -0.000014194 -0.000003152 -0.000007981 -0.000009109 -0.000029910 0.000006157 0.000013949 0.000009344 -0.000000608 -0.000011758 0.000021540 0.000023628 -0.000005770 0.000000905 0.000024320 0.000014514 -0.000010512 -0.000006256 -0.000001345 -0.000027405 -0.000018008 0.000016387 0.000003990 -0.000013934 0.000009987 -0.000005105 0.000001933 0.000002703 0.000012220 -0.000002888 -0.000000802 -0.000009869 -0.000000395 0.000004685 0.000002420 -0.000003680 -0.000000398 0.000004002 179.61219999999992 AuxInfo=1/0/N:11,7,8,9,5,6,10,1,4,3,2/E:(2,3)/CRV:7.3,9.1/rA:26ClSiOO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s1s2;s2;s2;s5;s3s4s9;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000260880 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15ClO2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.61219999999992 0 1 AuxInfo=1/0/N:11,7,8,9,5,6,10,1,4,3,2/E:(2,3)/CRV:7.3,9.1/rA:26ClSiOO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s1s2;s2;s2;s5;s3s4s9;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29119.inp" -scrdir="/scratch/" chk=000260880-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 000260880 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 35 28 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000204 0.000065 0.123159 0.033824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.8645422175 156 348 156 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.61219999999992 AuxInfo=1/0/N:11,7,8,9,5,6,10,1,4,3,2/E:(2,3)/CRV:7.3,9.1/rA:26ClSiOO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s1s2;s2;s2;s5;s3s4s9;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144331 0.000000 5.724214 5.315426 0.000000 5.982059 4.800176 2.329056 0.000000 3.616276 1.918253 3.751377 2.932165 0.000000 1.904628 1.929575 5.617432 5.823805 3.136875 0.000000 3.754657 1.907925 6.854142 5.899867 3.138078 3.123424 0.000000 4.786545 1.917814 5.922830 5.488909 3.158511 3.080744 3.154906 0.000000 4.024503 2.919029 2.401868 2.485047 1.544145 3.515317 4.529217 3.679541 0.000000 5.209269 4.294444 1.400199 1.251371 2.553743 4.991878 5.690850 4.987114 1.524139 0.000000 7.057536 6.674622 1.483741 2.735409 4.974215 7.075316 8.103999 7.250836 3.777714 2.441556 0.000000 4.654208 2.506844 4.077358 2.647235 1.107401 4.087079 3.369521 3.330439 2.179261 2.714778 5.099743 0.000000 3.266543 2.497006 3.985110 3.109128 1.106893 3.395505 3.228029 4.092053 2.177871 2.859754 5.099439 1.768431 0.000000 2.438750 2.575481 5.140885 5.748741 3.413258 1.102488 4.105165 3.290090 3.289987 4.749998 6.620566 4.396194 3.810439 0.000000 2.438275 2.568606 6.697983 6.882487 4.110762 1.102466 3.298609 3.384700 4.582704 6.075356 8.163269 4.972768 4.359733 1.797092 0.000000 4.168831 2.528778 7.756929 6.926074 4.103609 3.356684 1.105405 3.335881 5.384756 6.646851 9.060740 4.364343 4.267335 4.364203 3.160689 0.000000 4.725802 2.524465 7.069255 5.776679 3.333958 4.092452 1.105433 3.421899 4.816950 5.789933 8.208367 3.192985 3.471698 4.989928 4.341108 1.787841 0.000000 3.327154 2.515470 6.946648 6.019990 3.361890 3.301969 1.104867 4.106306 4.760458 5.827775 8.153616 3.722450 3.076767 4.342484 3.519580 1.788821 1.789024 0.000000 5.619137 2.524315 6.163610 5.369946 3.371551 4.054938 3.385147 1.105839 4.017754 5.100823 7.366182 3.167726 4.335459 4.317087 4.396229 3.645788 3.284672 4.404983 0.000000 5.097732 2.536667 6.936792 6.581647 4.119984 3.294822 3.356527 1.105561 4.684580 6.050503 8.297803 4.344631 4.952192 3.579957 3.226772 3.162029 3.722905 4.347406 1.785461 0.000000 5.032847 2.545686 5.425232 5.347676 3.386366 3.286475 4.119650 1.105607 3.415213 4.689451 6.756859 3.644014 4.406389 3.114671 3.700325 4.352844 4.434617 4.975178 1.786604 1.786854 0.000000 3.395776 3.201004 2.482591 3.268137 2.205414 3.148301 4.838208 4.151612 1.104811 2.143659 3.938015 3.105453 2.506481 2.748345 4.233351 5.617006 5.334730 4.924487 4.717499 5.021668 3.825839 0.000000 4.634974 3.063683 2.767078 3.043042 2.203600 3.689948 4.845377 3.199590 1.109942 2.124617 4.114995 2.610312 3.107341 3.288024 4.655072 5.568833 5.106361 5.289900 3.528199 4.207616 2.665676 1.772422 0.000000 7.762096 6.952433 2.134710 2.724120 5.251396 7.578075 8.369287 7.303960 4.124722 2.734720 1.103181 5.165897 5.521052 7.141339 8.651673 9.323941 8.352790 8.528363 7.273063 8.376247 6.791775 4.523266 4.271530 0.000000 7.103090 6.916778 2.132763 2.719028 5.104039 7.363180 8.155916 7.719276 4.144449 2.735498 1.102929 5.196041 5.007296 7.036477 8.464789 9.169424 8.221734 8.079647 7.806579 8.776128 7.358188 4.294131 4.709569 1.796890 0.000000 7.480336 7.370020 2.059461 3.800467 5.786225 7.537662 8.893847 7.904337 4.459347 3.320131 1.098927 6.031219 5.912770 6.958705 8.602113 9.807950 9.086522 8.929369 8.113909 8.907879 7.309197 4.406211 4.708097 1.816905 1.816504 0.000000 C7H15ClO2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.61219999999992 AuxInfo=1/0/N:11,7,8,9,5,6,10,1,4,3,2/E:(2,3)/CRV:7.3,9.1/rA:26ClSiOO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s1s2;s2;s2;s5;s3s4s9;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0765824 0.3668272 0.3148252 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= 5460 NPrTT= 25925 LenC2= 4928 LenP2D= 15605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1174.61624970459 -1174.60424879173 0.012000912864 -1174.82011134730 -0.215862555568 -1174.11430384018 0.705807507113 -1174.91097022796 -0.796666387779 -1174.96869493484 -0.057724706874 -1174.97114573773 -0.002450802891 -1174.97158873641 -0.000442998684 -1174.97160342724 -0.000014690830 -1174.97158934590 0.000014081342 -1174.97158941733 -0.000000071432 -1174.97158959721 -0.000000179877 -1174.97158967246 -0.000000075248 -1174.97158970858 -0.000000036124 -1174.97158971063 -0.000000002050 -1174.97158971063 -0.000000000005 -1174.97158971067 -0.000000000040 -1174.97158971 17 1.170609146823e+03 -4.381615816367e+03 1.233170537615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930975. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.68D-15 1.23D-09 XBig12= 1.26D+02 3.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.68D-15 1.23D-09 XBig12= 4.31D+01 2.39D+00. 78 vectors produced by pass 2 Test12= 6.68D-15 1.23D-09 XBig12= 2.10D-01 5.14D-02. 78 vectors produced by pass 3 Test12= 6.68D-15 1.23D-09 XBig12= 7.31D-05 8.49D-04. 39 vectors produced by pass 4 Test12= 6.68D-15 1.23D-09 XBig12= 7.35D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 6.68D-15 1.23D-09 XBig12= 6.20D-13 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 354 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.581 -7.054 112.232 -1.428 -2.280 102.199 171.969 -6.905 190.182 3.193 2.097 183.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT887.500S 2018-02-16T21:09:25.000+01:00 -100.68545 -65.44699 -18.80625 -18.76023 -10.02685 -9.94981 -9.93657 -9.91869 -9.88606 -9.88271 -9.87615 -9.16379 -6.98963 -6.97591 -6.97578 -5.06850 -3.47949 -3.47860 -3.47831 -1.00621 -0.92876 -0.75626 -0.71788 -0.65950 -0.64268 -0.61827 -0.60004 -0.57720 -0.49978 -0.45316 -0.43506 -0.42588 -0.40979 -0.40162 -0.39938 -0.37348 -0.37101 -0.36956 -0.36162 -0.35669 -0.34809 -0.34441 -0.33223 -0.31009 -0.30529 -0.29836 -0.27310 -0.26381 -0.25651 -0.24971 -0.23735 -0.22700 -0.04441 -0.03810 0.03835 0.05459 0.05692 0.06048 0.08324 0.09627 0.10984 0.11415 0.12289 0.13772 0.14123 0.14924 0.15610 0.16409 0.16573 0.17056 0.17280 0.18362 0.19295 0.20282 0.20623 0.21405 0.22151 0.22919 0.24079 0.24937 0.25678 0.26063 0.27079 0.27757 0.28216 0.30017 0.31469 0.32449 0.33804 0.35176 0.37482 0.39417 0.40302 0.42467 0.43738 0.45797 0.47123 0.49027 0.50606 0.52344 0.53236 0.54756 0.60566 0.62728 0.66483 0.69824 0.70569 0.73949 0.76008 0.78614 0.81476 0.83520 0.83841 0.85815 0.89238 0.90569 0.91335 0.93684 0.95233 1.00464 1.02804 1.04017 1.04852 1.05265 1.07244 1.09250 1.09760 1.11328 1.13094 1.14682 1.15664 1.18430 1.24403 1.25877 1.39714 1.63663 1.70434 4.98946 5.03161 5.05640 5.61692 5.90445 5.91690 5.93141 8.66973 22.40060 22.50243 22.54509 22.58769 22.59437 22.60620 22.66208 41.49861 41.53804 142.97824 217.53904 1-A. Mulliken charges: 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 Cl Si O O C C C C C C C H H H H H H H H H H H H H H H -0.090598 1.295703 -0.266995 -0.239169 -0.786105 -0.882062 -1.004586 -1.016362 -0.466537 0.244563 -0.504597 0.254366 0.252710 0.274576 0.278026 0.233212 0.236997 0.254091 0.244293 0.239075 0.233408 0.262326 0.237727 0.239819 0.242786 0.233331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Si O O C C C C C C C -0.090598 1.295703 -0.266995 -0.239169 -0.279029 -0.329459 -0.280285 -0.299586 0.033516 0.244563 0.211340 0.00000 2.14773704e-02 -4.79793056e-01 8.69881664e-01 1.29581301e+02 -7.05431007e+00 1.12231703e+02 -1.42775187e+00 -2.27985085e+00 1.02198648e+02 -16.5616 -8.5508 -0.0007 0.0017 0.0018 7.1723 18.2535 28.8669 52.7120 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1729 28.7768 52.5931 68.2710 80.9552 86.9064 104.6780 109.9517 122.7157 157.3324 174.3639 180.4559 196.9963 203.3944 272.2038 285.5696 290.6132 416.0503 556.6081 563.5049 610.5063 649.4294 672.6532 697.5854 709.2122 721.3388 745.5425 804.2716 821.2732 849.3145 891.3663 906.9975 941.5640 950.0647 1056.1708 1085.2267 1113.4122 1119.6556 1147.6840 1159.1751 1186.4188 1211.1151 1276.5446 1292.8750 1302.4807 1331.0503 1417.3831 1421.8175 1438.1352 1445.8590 1448.2958 1449.2593 1452.5214 1453.4228 1457.7839 1464.3357 1648.4407 2976.9488 2980.5865 2984.7706 2996.8512 3003.5120 3036.0043 3045.3117 3066.1510 3082.9785 3084.0806 3087.7848 3092.7210 3105.0424 3116.8866 3148.1547 6.0415 8.1406 2.7392 2.9489 2.7650 1.0886 1.1411 2.4118 1.1424 3.2179 2.8471 2.3325 2.9494 3.2864 3.9692 4.4735 3.7288 4.0585 2.9952 4.1358 5.2587 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