Gaussian 09 GINC-KIMIK2028 CBGUSER 000087493 EM64L-G09RevD.01 15-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 170.47659999999996 0 1 AuxInfo=1/0/N:6,7,5,2,3,1,4/E:(1,2)(4,5)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17112.inp" -scrdir="/scratch/" chk=000087493.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 28 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 4 5 6 6 6 7 7 7 4 5 5 5 6 7 8 9 10 11 12 13 14 2.0618 1.7758 1.7765 1.848 1.8657 1.8615 1.0933 1.0941 1.0944 1.0942 1.0942 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 2 2 2 3 3 4 4 4 4 9 9 10 4 4 4 12 12 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 3 4 8 4 8 8 9 10 11 10 11 11 12 13 14 13 14 14 108.3841 106.5932 107.455 111.1875 112.8149 110.1254 109.8669 109.9332 107.8206 109.3428 107.6588 112.1704 111.0752 110.9148 110.949 107.7824 107.9761 108.0062 111.4262 110.8632 111.0114 107.7668 107.8918 107.7228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 2 3 8 2 3 8 2 3 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 63.08 -176.2282 -56.8742 179.9249 -59.3832 59.9708 -55.7836 64.9082 -175.7378 -176.8773 -57.0324 63.0108 65.1886 -174.9665 -54.9233 -60.6112 59.2337 179.2769 -59.8332 60.1907 179.8845 59.5695 179.5934 -60.7129 -175.5582 -55.5343 64.1594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 11489 LenC2= 2415 LenP2D= 7368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.14D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00572 0.01235 0.01276 0.03724 0.05225 0.06109 0.06154 0.06232 0.06267 0.06395 0.08128 0.08538 0.13211 0.15572 0.16000 0.16000 0.16009 0.16194 0.16225 0.17982 0.19447 0.21164 0.21675 0.22084 0.22643 0.23284 0.24024 0.26175 0.28768 0.34307 0.34322 0.34327 0.34329 0.34337 0.34423 0.34884 RFO step: Lambda=-6.16676998D-08. 1 2 3 0.00150080 0.00000135 0.00000000 0.00000238 0.00000203 0.00000203 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.19092 3.52825 3.58179 3.65060 3.57871 3.56766 2.07622 2.08714 2.08672 2.08553 2.08396 2.08594 2.08853 1.81104 1.85926 1.89109 1.92336 1.93911 2.02536 1.92535 1.95457 1.85144 1.87576 1.84024 2.01302 1.93168 1.91785 1.93994 1.89539 1.89380 1.88393 1.92967 1.92768 1.92513 1.89200 1.89302 1.89541 1.17656 -2.98942 -0.94308 -3.12189 -1.00468 1.04166 -0.85207 1.26514 -2.97171 3.13997 -1.04998 1.03424 1.18624 -3.00371 -0.91949 -1.03660 1.05664 3.14086 -0.99172 1.10236 -3.08542 0.98703 3.08111 -1.10667 -3.08116 -0.98708 1.10832 0.00003 0.00004 0.00000 0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00013 -0.00022 0.00035 0.00039 0.00003 -0.00001 0.00003 -0.00009 -0.00002 -0.00004 -0.00002 -0.00006 -0.00007 -0.00018 -0.00018 -0.00028 0.00005 0.00031 0.00019 0.00001 0.00014 0.00029 -0.00011 0.00008 -0.00042 0.00025 -0.00031 -0.00003 0.00006 0.00010 -0.00007 -0.00009 -0.00019 0.00018 -0.00003 0.00011 0.00002 0.00144 0.00148 0.00125 0.00116 0.00121 0.00098 0.00171 0.00175 0.00152 0.00069 0.00072 0.00041 0.00097 0.00100 0.00069 0.00033 0.00036 0.00005 0.00018 -0.00004 -0.00003 -0.00003 -0.00025 -0.00024 0.00048 0.00026 0.00028 0.00011 0.00005 -0.00012 -0.00007 0.00006 0.00008 0.00000 0.00003 0.00007 0.00002 0.00001 0.00009 0.00004 -0.00014 0.00021 0.00000 -0.00004 0.00017 -0.00019 0.00000 -0.00005 -0.00020 0.00015 0.00000 0.00009 -0.00012 -0.00002 0.00008 -0.00003 0.00006 0.00002 0.00008 -0.00013 0.00006 -0.00001 0.00001 0.00000 0.00060 0.00067 0.00083 0.00075 0.00082 0.00098 0.00060 0.00067 0.00083 0.00087 0.00076 0.00082 0.00095 0.00083 0.00090 0.00091 0.00079 0.00085 0.00027 0.00022 0.00017 0.00019 0.00014 0.00010 0.00013 0.00008 0.00003 0.00025 -0.00016 0.00023 0.00032 0.00009 0.00008 0.00002 -0.00006 0.00005 -0.00002 -0.00001 0.00003 -0.00003 -0.00032 0.00003 -0.00027 0.00001 0.00048 0.00000 0.00002 0.00010 0.00009 0.00004 0.00008 -0.00032 0.00013 -0.00033 0.00005 0.00004 0.00017 -0.00005 -0.00001 -0.00033 0.00024 -0.00004 0.00012 0.00002 0.00204 0.00215 0.00208 0.00191 0.00202 0.00195 0.00231 0.00242 0.00235 0.00156 0.00148 0.00123 0.00192 0.00183 0.00159 0.00123 0.00115 0.00090 0.00045 0.00018 0.00015 0.00016 -0.00011 -0.00014 0.00062 0.00034 0.00031 4.19117 3.52809 3.58201 3.65092 3.57880 3.56774 2.07624 2.08708 2.08677 2.08551 2.08395 2.08596 2.08850 1.81072 1.85929 1.89082 1.92337 1.93960 2.02536 1.92537 1.95466 1.85154 1.87580 1.84031 2.01270 1.93181 1.91752 1.93999 1.89542 1.89397 1.88388 1.92966 1.92735 1.92536 1.89196 1.89315 1.89543 1.17859 -2.98727 -0.94100 -3.11998 -1.00266 1.04361 -0.84976 1.26756 -2.96935 3.14153 -1.04850 1.03547 1.18816 -3.00188 -0.91790 -1.03536 1.05779 -3.14142 -0.99127 1.10254 -3.08528 0.98719 3.08100 -1.10681 -3.08055 -0.98674 1.10864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000017 0.007193 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.721219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 4 5 6 6 6 7 7 7 4 5 5 5 6 7 8 9 10 11 12 13 14 2.2177 1.8671 1.8954 1.9318 1.8938 1.8879 1.0987 1.1045 1.1042 1.1036 1.1028 1.1038 1.1052 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 5 5 6 2 2 2 3 3 4 4 4 4 9 9 10 4 4 4 12 12 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 3 4 8 4 8 8 9 10 11 10 11 11 12 13 14 13 14 14 103.7649 106.5277 108.3517 110.2004 111.1029 116.0443 110.3143 111.9885 106.08 107.4733 105.4378 115.3376 110.6772 109.8846 111.1502 108.5977 108.5067 107.9411 110.5619 110.4479 110.3016 108.4036 108.4622 108.5992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 2 3 8 2 3 8 2 3 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 67.4117 -171.2812 -54.0344 -178.8712 -57.5641 59.6827 -48.82 72.4871 -170.2662 179.907 -60.1593 59.2574 67.9666 -172.0997 -52.683 -59.3926 60.5411 -180.0422 -56.8213 63.1606 -176.7816 56.5525 176.5344 -63.4078 -176.5375 -56.5556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,2,3,1,4/E:(1,2)(4,5)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.645632 0.000000 4.765659 2.907521 0.000000 2.061849 2.967532 2.957388 0.000000 3.173311 1.775783 1.776537 1.848030 0.000000 3.151077 4.626461 3.541569 1.865726 3.064058 0.000000 3.165268 3.548483 3.645429 1.861493 3.090016 3.055498 0.000000 3.340883 2.353091 2.351546 2.476975 1.093302 3.301847 4.040900 0.000000 4.133552 4.955068 3.223344 2.479114 3.332072 1.094086 3.279301 3.674249 0.000000 3.293383 5.422035 4.558317 2.477172 4.009386 1.094383 3.265573 4.281995 1.768063 0.000000 3.348798 4.898092 3.827321 2.477531 3.247224 1.094241 4.008296 3.110007 1.770126 1.770704 0.000000 3.344433 3.195637 4.033724 2.480045 3.323985 4.011581 1.094217 4.310551 4.299236 4.255291 4.871113 0.000000 3.339131 4.544957 4.619738 2.472582 4.029758 3.233798 1.094323 4.883208 3.533677 3.064880 4.242712 1.767945 0.000000 4.144946 3.892705 3.309003 2.474511 3.326580 3.307254 1.094239 4.341418 3.158289 3.621363 4.305399 1.769282 1.767467 0.000000 1.4946619 0.9418315 0.7213649 -9.88942 -9.88690 -9.20529 -9.19949 -9.17512 -7.03104 -7.02539 -7.01720 -7.01657 -7.01129 -7.01071 -6.99739 -6.98839 -6.98800 -5.11839 -3.53217 -3.52712 -3.52586 -0.85802 -0.77562 -0.76738 -0.66328 -0.63797 -0.60512 -0.48023 -0.44611 -0.42373 -0.40624 -0.38807 -0.37358 -0.36739 -0.35886 -0.32981 -0.31797 -0.29877 -0.29420 -0.28722 -0.27375 -0.26867 -0.25602 -0.04234 -0.02512 0.02998 0.04211 0.06314 0.07881 0.11850 0.13298 0.13653 0.15122 0.16616 0.18463 0.18981 0.23938 0.24286 0.25416 0.26752 0.26979 0.28795 0.31945 0.34400 0.36588 0.41042 0.43399 0.48078 0.48731 0.58327 0.59215 0.61319 0.64811 0.69338 0.70551 0.71925 0.74139 0.75485 0.80482 0.82932 0.87157 0.89270 0.92243 0.99238 1.04340 1.08800 1.09092 1.09352 1.12149 1.16481 1.18839 4.80859 4.95061 4.98387 5.50757 5.85214 5.87239 5.87577 5.88438 5.88907 5.89646 5.91164 5.92614 5.96628 8.64395 8.66739 8.77196 22.49737 22.58332 22.59519 142.86707 217.52540 217.54748 217.65874 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 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 -100.72469 -100.71889 -100.69309 -65.49279 -9.99856 -9.88942 -9.88690 -9.20529 -9.19949 -9.17512 -7.03104 -7.02539 -7.01720 -7.01657 -7.01129 -7.01071 -6.99739 -6.98839 -6.98800 -5.11839 -3.53217 -3.52712 -3.52586 -0.85802 -0.77562 -0.76738 -0.66328 -0.63797 -0.60512 -0.48023 -0.44611 -0.42373 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-0.05725 0.05951 -0.00010 -0.06211 0.02736 0.04886 0.00437 -0.02841 -0.00445 -0.00147 -0.02964 0.01208 0.02251 -0.06072 -0.13742 -0.04459 -0.00143 -0.00590 0.00181 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74380 1.22408 0.97368 1.01231 1.06260 0.98124 1.79655 1.79394 1.79916 0.22771 0.22768 0.22755 0.84457 0.81392 0.87747 0.89874 0.84747 0.93656 0.74384 1.22401 0.97429 1.01141 1.08802 0.91578 1.79916 1.78829 1.80064 0.22764 0.22832 0.22735 0.87748 0.74162 0.89860 0.87878 0.60577 0.88457 0.74384 1.22402 0.97424 1.01153 1.08708 0.91600 1.79688 1.78973 1.80152 0.22790 0.22818 0.22735 0.84733 0.75987 0.90902 0.84256 0.63838 0.90791 0.74959 1.22049 0.89650 1.08428 0.84234 0.24394 1.97471 1.97367 1.97840 0.00999 0.00943 0.00794 0.43190 0.44140 0.48449 0.14216 0.16434 0.20256 1.17431 0.81401 0.70315 0.97878 0.93844 0.73466 0.97446 0.19699 0.09334 0.33896 1.17410 0.81443 0.70571 0.81400 0.92672 0.93294 0.92809 0.23855 0.23147 0.22521 1.17409 0.81443 0.70622 0.81380 0.92620 0.93142 0.93282 0.21987 0.23062 0.23548 0.50678 0.12266 0.50424 0.24070 0.50358 0.23527 0.50522 0.24201 0.50351 0.22652 0.50362 0.23948 0.50402 0.24310 -0.5242 2.1019 -0.2246 2.1779 -75.5372 -74.2817 -68.0793 -3.7283 2.6469 1.2328 -2.9045 -1.6490 4.5534 -3.7283 2.6469 1.2328 -20.5561 29.0156 -6.3944 -1.6876 14.6970 -7.9195 -3.0962 9.0691 -8.5877 -2.2340 -1089.6092 -705.5400 -339.5621 -50.0070 26.3157 -40.0064 13.0433 22.0961 15.4472 -304.4401 -236.1719 -175.5976 5.6410 3.1045 -14.4660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,2,3,1,4/E:(1,2)(4,5)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.840430 0.000000 4.977935 3.087985 0.000000 2.217739 3.149413 3.085984 0.000000 3.269412 1.867070 1.895400 1.931814 0.000000 3.300651 4.806110 3.596340 1.893773 3.137646 0.000000 3.334534 3.611679 3.817202 1.887925 3.149987 3.207839 0.000000 3.420027 2.414417 2.430703 2.599160 1.098687 3.420781 4.127098 0.000000 4.298514 5.123969 3.254523 2.506656 3.414156 1.104465 3.442223 3.799860 0.000000 3.437001 5.612713 4.636082 2.495650 4.088679 1.104244 3.438358 4.400215 1.793630 0.000000 3.447554 5.055943 3.843699 2.512479 3.292376 1.103616 4.143464 3.206444 1.792096 1.785529 0.000000 3.458292 3.182262 4.200735 2.498571 3.329936 4.137651 1.102786 4.318558 4.444619 4.412432 4.965465 0.000000 3.516573 4.624010 4.794387 2.497756 4.105440 3.415598 1.103831 4.995706 3.723538 3.281884 4.415708 1.789748 0.000000 4.322137 3.921916 3.463891 2.496724 3.384189 3.467497 1.105203 4.429955 3.341141 3.806333 4.453471 1.791521 1.793911 0.000000 1.3524312 0.8682994 0.6637044 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 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= 2628 NPrTT= 11489 LenC2= 2394 LenP2D= 7278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1787.44564645204 -1787.50894955767 -0.063303105628 -1787.63502702194 -0.126077464270 -1787.64333260797 -0.008305586026 -1787.64523743563 -0.001904827662 -1787.64528251561 -0.000045079983 -1787.64529042362 -0.000007908007 -1787.64529122879 -0.000000805166 -1787.64558970088 -0.000298472091 -1787.64558988544 -0.000000184568 -1787.64558987706 0.000000008380 -1787.64558989691 -0.000000019842 -1787.64558989752 -0.000000000610 -1787.64558989759 -0.000000000075 -1787.64558989757 0.000000000020 -1787.64558990 15 1.782969235550e+03 -5.526615112275e+03 1.314354080236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028931. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06226978e-01 8.26938630e-01 -8.83521078e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 14 6 6 6 1 1 1 1 1 1 1 -0.023545712 -0.039272976 0.019670160 0.018953939 -0.038995873 -0.011298867 0.022024069 0.038608275 -0.009906229 -0.012432952 0.036665973 -0.025318318 -0.008727253 -0.004829680 0.026117041 0.001438463 0.004776027 0.005410186 0.004978905 -0.002952757 -0.006485086 0.001438503 -0.000592565 0.004446911 0.003304730 0.005774594 -0.002342845 -0.005886406 -0.001305184 -0.001663037 -0.001124527 0.001706256 0.007215799 0.002247258 -0.005333824 -0.002839136 -0.006547543 0.000341605 -0.000120981 0.003878526 0.005410130 -0.002885599 0.039272976 0.015369170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1787.66506099574 -1787.66508429346 -0.000023297718 -1787.66508430656 -0.000000013099 -1787.66527460624 -0.000190299685 -1787.66527467531 -0.000000069065 -1787.66527460646 0.000000068848 -1787.66527483734 -0.000000230882 -1787.66527483818 -0.000000000835 -1787.66527483826 -0.000000000087 -1787.66527483827 -0.000000000008 -1787.66527484 10 1.782181731600e+03 -5.472395775908e+03 1.287806597933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028931. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 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 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 -100.720187 -100.717905 -100.686786 -65.512105 -10.013595 -9.904763 -9.901816 -9.198590 -9.196393 -9.166097 -7.024534 -7.022636 -7.010924 -7.010277 -7.008545 -7.007848 -6.988962 -6.979637 -6.979281 -5.131783 -3.545650 -3.541310 -3.539586 -0.818934 -0.757316 -0.740669 -0.666175 -0.644019 -0.605419 -0.473335 -0.426951 -0.408704 -0.399556 -0.390787 -0.378238 -0.374389 -0.353090 -0.322930 -0.318913 -0.291726 -0.288183 -0.279117 -0.272160 -0.265626 -0.258205 -0.080904 -0.054804 -0.011953 0.024895 0.039793 0.065016 0.106970 0.123253 0.125863 0.144355 0.156076 0.170247 0.176709 0.228677 0.239693 0.246563 0.257840 0.262056 0.296139 0.319928 0.342668 0.379501 0.410665 0.411944 0.457602 0.474685 0.580084 0.589701 0.616952 0.650039 0.689157 0.706572 0.718184 0.737970 0.746809 0.794587 0.811455 0.857786 0.881430 0.918781 0.967914 1.016149 1.070735 1.071778 1.083410 1.099366 1.133034 1.159564 4.803377 4.918292 4.957945 5.477473 5.846908 5.867926 5.878601 5.887521 5.898265 5.905869 5.911308 5.919358 5.943948 8.613216 8.631383 8.714340 22.472285 22.564826 22.570141 142.820904 217.482986 217.501988 217.589508 137.017093 137.017061 137.017018 92.155361 15.958385 15.955456 15.955332 21.398640 21.398535 21.397436 20.479836 20.479267 20.497587 20.498385 20.497812 20.498534 20.481652 20.495326 20.495785 13.058970 12.094999 12.097695 12.098215 2.442694 3.172247 2.959822 1.534241 1.334785 2.212465 1.547043 1.631029 1.857047 1.243172 1.137208 0.998120 1.045287 1.505226 1.956041 1.427439 2.328787 2.378810 2.339768 2.438462 2.260338 2.296456 2.731397 2.404990 2.317725 1.597379 1.275679 1.435616 1.382635 1.027484 0.946822 1.285997 1.075472 1.367077 1.134284 1.457215 1.416893 1.491881 1.495715 1.501484 1.649679 1.592164 1.234954 2.032917 2.158417 1.791158 2.492726 2.633660 3.218069 3.292297 3.232182 3.105294 3.280053 3.191467 3.214139 3.264937 3.238832 3.344664 3.205480 2.953560 3.146499 3.214072 3.783483 2.732092 2.644883 2.713322 2.776344 2.629067 2.707482 2.592221 9.896758 9.692578 9.713811 21.886988 16.525523 16.543934 16.530869 16.531558 16.519562 16.567944 16.507001 16.519747 16.582379 34.745070 34.748638 34.765764 57.393206 57.395575 57.393306 369.772597 561.677215 561.706169 561.786301 1.782181731600D+03 PT321.500S 2017-06-15T14:24:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Si C C C H H H H H H H 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8.63138 8.71434 22.47229 22.56483 22.57014 142.82090 217.48299 217.50199 217.58951 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 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 -100.72019 -100.71791 -100.68679 -65.51210 -10.01360 -9.90476 -9.90182 -9.19859 -9.19639 -9.16610 -7.02453 -7.02264 -7.01092 -7.01028 -7.00855 -7.00785 -6.98896 -6.97964 -6.97928 -5.13178 -3.54565 -3.54131 -3.53959 -0.81893 -0.75732 -0.74067 -0.66617 -0.64402 -0.60542 -0.47334 -0.42695 -0.40870 -0.39956 -0.39079 -0.37824 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0.00887 0.02089 -0.02296 -0.13866 -0.04316 0.00139 -0.00370 0.00103 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22405 0.97389 1.01275 1.06622 0.97050 1.79682 1.79265 1.79846 0.22834 0.22853 0.22819 0.84017 0.78785 0.86150 0.93024 0.86630 0.95487 0.74386 1.22399 0.97454 1.01166 1.09035 0.92175 1.79845 1.78801 1.80028 0.22797 0.22873 0.22770 0.86487 0.73273 0.89000 0.88893 0.65786 0.90198 0.74386 1.22399 0.97451 1.01185 1.08755 0.92523 1.79691 1.78777 1.80201 0.22832 0.22886 0.22775 0.84232 0.72827 0.91002 0.87814 0.66314 0.95130 0.74963 1.22045 0.89734 1.08433 0.84219 0.31375 1.97193 1.97176 1.97737 0.01163 0.01091 0.00864 0.40162 0.40945 0.47131 0.15409 0.18236 0.19098 1.17466 0.81392 0.71547 0.97812 0.87155 0.67440 0.94642 0.20735 0.11935 0.29229 1.17414 0.81446 0.70551 0.82864 0.92235 0.91504 0.92511 0.23774 0.22857 0.23271 1.17413 0.81446 0.70585 0.82889 0.92538 0.93107 0.91037 0.22293 0.23258 0.23403 0.50391 0.14308 0.49929 0.24368 0.49968 0.23922 0.50034 0.23915 0.49882 0.22521 0.49988 0.24376 0.49887 0.24724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Si C C C H H H H H H H -0.305169 0.026345 -0.011795 1.130268 -0.793520 -0.984287 -0.979706 0.353008 0.257026 0.261102 0.260507 0.275967 0.256357 0.253897 0.00000 -3.59678523e-01 9.85173902e-01 -2.38215993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9142 2.5041 -0.6055 2.7336 -76.6583 -74.7546 -67.7969 -5.1047 3.1565 1.5182 -3.5884 -1.6847 5.2731 -5.1047 3.1565 1.5182 -21.3050 29.3372 -9.2245 -1.7917 15.5375 -9.1221 -3.1366 8.7723 -9.3203 -3.3941 -1167.0236 -772.3266 -362.7799 -65.4740 34.7194 -52.1370 8.7764 30.5746 9.5014 -328.8130 -252.1741 -191.3616 5.4499 5.1238 -19.0396 0 -1787.6652748 6.149E-9 2.422E-5 -2.6678625,-1.2525259,3.9203884,-3.7952254,2.3467944,1.128764 C01 [X(C3H7Cl3Si1)] -0.3596785 0.9851739 -0.238216 @ -0.000008150 -0.000025250 0.000003942 0.000014101 -0.000029660 -0.000025058 0.000001061 -0.000006953 0.000009297 -0.000043849 -0.000014267 -0.000028908 0.000033884 0.000059014 0.000057689 0.000044855 0.000060124 0.000022831 0.000024461 0.000008124 -0.000033944 -0.000011481 -0.000034888 0.000002114 -0.000012803 -0.000012534 -0.000021935 -0.000012657 -0.000014598 0.000004217 0.000002350 0.000005081 -0.000005920 -0.000014454 0.000000084 -0.000000163 -0.000011022 0.000006664 0.000011843 -0.000006296 -0.000000941 0.000003994 170.47659999999996 AuxInfo=1/0/N:6,7,5,2,3,1,4/E:(1,2)(4,5)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000087493 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H7Cl3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.47659999999996 0 1 AuxInfo=1/0/N:6,7,5,2,3,1,4/E:(1,2)(4,5)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10496.inp" -scrdir="/scratch/" chk=000087493-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 28 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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 (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| 0.000121 0.000048 0.061004 0.017192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.960424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.7421241776 116 244 116 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,2,3,1,4/E:(1,2)(4,5)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.840430 0.000000 4.977935 3.087986 0.000000 2.217739 3.149413 3.085984 0.000000 3.269412 1.867070 1.895400 1.931815 0.000000 3.300651 4.806110 3.596340 1.893773 3.137646 0.000000 3.334534 3.611680 3.817202 1.887925 3.149987 3.207838 0.000000 3.420027 2.414417 2.430703 2.599160 1.098687 3.420780 4.127098 0.000000 4.298514 5.123970 3.254523 2.506656 3.414157 1.104465 3.442223 3.799860 0.000000 3.437000 5.612713 4.636081 2.495649 4.088679 1.104243 3.438358 4.400214 1.793629 0.000000 3.447554 5.055944 3.843699 2.512479 3.292377 1.103617 4.143465 3.206444 1.792097 1.785529 0.000000 3.458293 3.182263 4.200735 2.498571 3.329935 4.137652 1.102786 4.318558 4.444619 4.412432 4.965465 0.000000 3.516573 4.624010 4.794388 2.497755 4.105440 3.415598 1.103831 4.995705 3.723538 3.281884 4.415708 1.789747 0.000000 4.322137 3.921916 3.463892 2.496723 3.384189 3.467497 1.105202 4.429955 3.341141 3.806333 4.453471 1.791521 1.793910 0.000000 C3H7Cl3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,2,3,1,4/E:(1,2)(4,5)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 1.3524309 0.8682993 0.6637043 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= 2628 NPrTT= 11489 LenC2= 2394 LenP2D= 7278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1787.47888909739 -1787.53684541200 -0.057956314611 -1787.65354769698 -0.116702284985 -1787.66147626029 -0.007928563311 -1787.66489335023 -0.003417089937 -1787.66504093092 -0.000147580693 -1787.66509488059 -0.000053949667 -1787.66509628435 -0.000001403758 -1787.66527346122 -0.000177176869 -1787.66527362195 -0.000000160730 -1787.66527361505 0.000000006900 -1787.66527363629 -0.000000021249 -1787.66527363693 -0.000000000634 -1787.66527363695 -0.000000000025 -1787.66527363697 -0.000000000020 -1787.66527363696 0.000000000017 -1787.66527364 16 1.782181635578e+03 -5.472395226194e+03 1.287806192802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24029119. IVT= 60526 IEndB= 60526 NGot= 402653184 MDV= 379564368 LenX= 379564368 LenY= 379550471 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23994910. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.10D-15 2.22D-09 XBig12= 1.24D+02 3.78D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.10D-15 2.22D-09 XBig12= 1.82D+01 7.88D-01. 42 vectors produced by pass 2 Test12= 7.10D-15 2.22D-09 XBig12= 3.09D-01 9.35D-02. 42 vectors produced by pass 3 Test12= 7.10D-15 2.22D-09 XBig12= 1.87D-04 1.72D-03. 28 vectors produced by pass 4 Test12= 7.10D-15 2.22D-09 XBig12= 4.26D-08 3.05D-05. 3 vectors produced by pass 5 Test12= 7.10D-15 2.22D-09 XBig12= 3.52D-12 3.10D-07. 2 vectors produced by pass 6 Test12= 7.10D-15 2.22D-09 XBig12= 6.99D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 201 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.732 -7.351 93.333 -4.824 -1.557 66.915 144.400 -28.845 168.576 -15.321 -1.342 102.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT238.400S 2017-06-15T14:25:19.000+02:00 -100.72021 -100.71789 -100.68681 -65.51211 -10.01359 -9.90477 -9.90181 -9.19861 -9.19638 -9.16612 -7.02455 -7.02262 -7.01094 -7.01030 -7.00853 -7.00783 -6.98898 -6.97966 -6.97930 -5.13179 -3.54565 -3.54131 -3.53959 -0.81893 -0.75731 -0.74068 -0.66618 -0.64402 -0.60542 -0.47334 -0.42695 -0.40870 -0.39955 -0.39079 -0.37824 -0.37439 -0.35309 -0.32294 -0.31892 -0.29172 -0.28819 -0.27912 -0.27216 -0.26564 -0.25821 -0.08090 -0.05480 -0.01195 0.02490 0.03981 0.06501 0.10697 0.12326 0.12587 0.14436 0.15608 0.17025 0.17671 0.22868 0.23970 0.24659 0.25784 0.26206 0.29615 0.31993 0.34268 0.37949 0.41066 0.41195 0.45760 0.47468 0.58008 0.58968 0.61693 0.65004 0.68914 0.70656 0.71812 0.73796 0.74679 0.79459 0.81146 0.85778 0.88142 0.91878 0.96793 1.01615 1.07073 1.07178 1.08341 1.09937 1.13303 1.15957 4.80338 4.91828 4.95795 5.47747 5.84692 5.86794 5.87862 5.88752 5.89827 5.90585 5.91128 5.91935 5.94394 8.61321 8.63136 8.71433 22.47229 22.56482 22.57015 142.82090 217.48299 217.50197 217.58950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Si C C C H H H H H H H -0.305119 0.026307 -0.011799 1.130186 -0.793440 -0.984276 -0.979658 0.352984 0.257030 0.261101 0.260523 0.275946 0.256333 0.253881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl Si C C C -0.305119 0.026307 -0.011799 1.130186 -0.440455 -0.205622 -0.193498 0.00000 6.87286416e-02 1.04387424e+00 2.49860548e-01 8.77318559e+01 -7.35088004e+00 9.33331621e+01 -4.82381093e+00 -1.55702710e+00 6.69154681e+01 -12.6883 -2.9384 0.0011 0.0016 0.0017 11.7776 41.5185 94.7289 126.0353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2339 94.7250 126.0248 129.0819 143.4414 162.2915 165.5808 192.7885 231.2331 246.5699 312.1744 436.1225 558.3098 614.6210 654.8202 734.9721 768.2722 826.2612 844.4522 898.5750 927.5069 1129.7602 1177.5936 1311.5546 1319.7622 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