Gaussian 09 GINC-KIMIK2066 CBGUSER 000066108 EM64L-G09RevD.01 31-May-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 87.5599 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:11ClSiCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31216.inp" -scrdir="/scratch/" chk=000066108.chk nprocshared=4 mem=3GB #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 000066108 1 2 3 4 5 6 7 8 9 10 11 35 28 12 12 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 2.0523 1.8479 1.8478 1.4849 1.0944 1.0943 1.0945 1.0945 1.0943 1.0944 estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 108.8059 108.8017 106.6046 112.3779 110.0312 110.0357 111.2626 111.0391 111.3188 107.6312 107.7553 107.6567 111.3238 111.0394 111.2663 107.6588 107.7529 107.6219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 58.7124 178.574 -61.4947 179.2701 -60.8684 59.063 -57.7414 62.1202 -177.9485 61.4917 -178.5707 -58.7181 -59.0683 60.8693 -179.2782 177.9457 -62.1167 57.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 1081 NPrTT= 4759 LenC2= 1055 LenP2D= 3512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 7.50D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01329 0.01457 0.02570 0.05693 0.06186 0.06282 0.06311 0.06314 0.10450 0.12091 0.14065 0.16000 0.16000 0.16000 0.16040 0.17068 0.17143 0.18102 0.21017 0.22682 0.26407 0.34267 0.34300 0.34309 0.34311 0.34317 0.38149 RFO step: Lambda=-2.68779943D-07. 1 2 3 0.00156432 0.00000120 0.00000000 0.00000122 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4.20341 3.58253 3.58253 2.84478 2.08506 2.09041 2.08605 2.08605 2.09041 2.08507 1.86644 1.86647 1.83561 1.99257 1.94600 1.94600 1.93531 1.92892 1.93483 1.88801 1.88588 1.88928 1.93483 1.92891 1.93532 1.88928 1.88589 1.88801 1.02076 3.11432 -1.07402 3.08143 -1.10819 0.98665 -0.97689 1.11667 -3.07167 1.07400 -3.11435 -1.02079 -0.98665 1.10818 -3.08145 3.07167 -1.11668 0.97688 -0.00017 0.00010 0.00010 0.00004 0.00005 0.00002 0.00005 0.00005 0.00002 0.00005 -0.00005 -0.00005 0.00005 0.00012 -0.00004 -0.00004 -0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00110 0.00014 0.00014 0.00033 0.00025 0.00008 0.00029 0.00029 0.00008 0.00025 -0.00075 -0.00075 0.00021 0.00077 0.00018 0.00018 -0.00017 0.00108 -0.00002 -0.00014 -0.00054 -0.00024 -0.00002 0.00108 -0.00017 -0.00024 -0.00054 -0.00014 -0.00050 -0.00008 0.00031 -0.00148 -0.00106 -0.00067 -0.00042 0.00000 0.00039 -0.00031 0.00008 0.00050 0.00067 0.00106 0.00148 -0.00039 0.00000 0.00042 -0.00014 0.00016 0.00016 -0.00014 -0.00006 -0.00007 -0.00010 -0.00010 -0.00007 -0.00006 -0.00012 -0.00012 0.00041 0.00020 -0.00017 -0.00018 -0.00035 0.00013 -0.00024 0.00017 0.00010 0.00021 -0.00024 0.00013 -0.00036 0.00021 0.00010 0.00017 -0.00046 -0.00039 -0.00020 -0.00057 -0.00050 -0.00031 -0.00080 -0.00073 -0.00053 0.00020 0.00039 0.00047 0.00031 0.00050 0.00058 0.00053 0.00073 0.00080 -0.00124 0.00030 0.00030 0.00019 0.00019 0.00002 0.00019 0.00019 0.00002 0.00019 -0.00087 -0.00087 0.00062 0.00097 0.00001 0.00001 -0.00052 0.00122 -0.00026 0.00003 -0.00044 -0.00004 -0.00026 0.00122 -0.00052 -0.00004 -0.00044 0.00003 -0.00097 -0.00047 0.00011 -0.00206 -0.00156 -0.00098 -0.00122 -0.00072 -0.00014 -0.00011 0.00047 0.00097 0.00098 0.00156 0.00206 0.00014 0.00073 0.00122 4.20216 3.58283 3.58283 2.84497 2.08526 2.09043 2.08624 2.08624 2.09043 2.08526 1.86557 1.86560 1.83623 1.99354 1.94601 1.94601 1.93478 1.93014 1.93457 1.88804 1.88544 1.88924 1.93457 1.93013 1.93480 1.88924 1.88544 1.88804 1.01980 3.11385 -1.07391 3.07938 -1.10975 0.98567 -0.97811 1.11595 -3.07181 1.07389 -3.11388 -1.01982 -0.98567 1.10974 -3.07939 3.07181 -1.11596 0.97810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000048 0.005457 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.839516e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 2.2243 1.8958 1.8958 1.5054 1.1034 1.1062 1.1039 1.1039 1.1062 1.1034 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 106.9392 106.9407 105.1725 114.1659 111.4975 111.4976 110.8849 110.5192 110.8579 108.175 108.0531 108.2477 110.8578 110.5184 110.8858 108.2475 108.0533 108.1749 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 58.4855 178.4377 -61.5367 176.5532 -63.4946 56.531 -55.9715 63.9807 -175.9937 61.5359 -178.4392 -58.4871 -56.531 63.4939 -176.5539 175.9938 -63.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.5599 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:11ClSiCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.052275 0.000000 3.173617 1.847944 0.000000 3.173413 1.847790 3.070701 0.000000 2.856326 1.484934 2.738575 2.738516 0.000000 3.347154 2.465630 1.094375 4.017081 3.008171 0.000000 4.148324 2.462621 1.094343 3.306417 3.035852 1.766560 0.000000 3.372865 2.466451 1.094476 3.296409 3.662797 1.768067 1.766929 0.000000 3.372682 2.466379 3.296496 1.094477 3.662781 4.294772 3.620012 3.148701 0.000000 4.148138 2.462472 3.306390 1.094324 3.035772 4.306270 3.170201 3.619897 1.766940 0.000000 3.347034 2.465556 4.017162 1.094400 3.008147 4.865201 4.306331 4.294782 1.768060 1.766461 0.000000 5.4672349 3.2908879 2.3155119 -6.98697 -6.97775 -6.97773 -5.09885 -3.51262 -3.50719 -3.50647 -0.75923 -0.65629 -0.63339 -0.46178 -0.39122 -0.38329 -0.36910 -0.36359 -0.32427 -0.31543 -0.31165 -0.26184 -0.26132 0.01003 0.04688 0.05654 0.09264 0.12471 0.13003 0.14339 0.17945 0.18530 0.19367 0.24449 0.25646 0.26300 0.26578 0.27690 0.34474 0.35136 0.36569 0.46519 0.46697 0.62923 0.71420 0.71613 0.84169 0.85801 0.88401 0.98659 1.03293 1.06954 1.07098 1.09010 1.11739 1.16982 4.77950 4.85870 4.92926 5.44179 5.90896 5.91022 5.96955 8.69313 22.58007 22.58865 142.78849 217.56884 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 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 -100.68247 -65.47220 -9.88190 -9.88189 -9.16470 -6.98697 -6.97775 -6.97773 -5.09885 -3.51262 -3.50719 -3.50647 -0.75923 -0.65629 -0.63339 -0.46178 -0.39122 -0.38329 -0.36910 -0.36359 -0.32427 -0.31543 -0.31165 -0.26184 -0.26132 0.01003 0.04688 0.05654 0.09264 0.12471 0.13003 0.14339 0.17945 0.18530 0.19367 0.24449 0.25646 0.26300 0.26578 0.27690 0.34474 0.35136 0.36569 0.46519 0.46697 0.62923 0.71420 0.71613 0.84169 0.85801 0.88401 0.98659 1.03293 1.06954 1.07098 1.09010 1.11739 1.16982 4.77950 4.85870 4.92926 5.44179 5.90896 5.91022 5.96955 8.69313 22.58007 22.58865 142.78849 217.56884 0.39718 0.00000 0.00000 0.00000 -0.11683 -0.00149 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 0.03357 -0.00917 0.00000 -0.01061 0.00448 0.00279 0.00000 0.00000 0.00533 0.00017 0.00000 0.00000 0.00013 -0.01062 0.00000 -0.00335 0.00145 -0.00070 0.00156 0.00000 0.00040 0.00000 0.00000 -0.00139 0.00000 -0.00202 0.00226 0.00000 -0.00653 0.00000 0.00293 0.00007 -0.00922 -0.01858 -0.00064 0.00000 0.01742 -0.01621 -0.00001 -0.00151 0.00000 0.00000 0.00253 0.00959 -0.00001 0.00626 0.00396 0.00085 0.00000 0.00254 -0.00037 0.00000 0.00604 0.11068 0.00014 0.00000 -0.00203 -1.51549 0.67118 0.00001 0.00000 0.00000 -0.32923 -0.00424 0.00000 -0.00006 0.00004 0.00015 0.00001 0.00000 0.10095 -0.02763 -0.00001 -0.03210 0.01360 0.00847 0.00000 0.00000 0.01614 0.00048 0.00000 0.00000 0.00038 -0.03267 0.00000 -0.01014 0.00428 -0.00233 0.00457 0.00000 0.00168 0.00000 0.00000 -0.00408 0.00001 -0.00534 0.00659 0.00000 -0.01903 0.00000 0.00889 0.00020 -0.02719 -0.05386 -0.00184 0.00000 0.05010 -0.04623 -0.00003 -0.00425 -0.00001 0.00000 0.00704 0.02770 -0.00002 0.01777 0.01542 0.00326 0.00000 0.01005 -0.00140 0.00000 0.02330 0.45535 0.00051 0.00000 0.00131 1.83782 0.01160 -0.00004 0.00002 0.00004 0.53686 0.00731 0.00000 0.00011 -0.00035 -0.00058 -0.00003 0.00000 -0.22582 0.06247 0.00001 0.07357 -0.03156 -0.01975 0.00000 -0.00001 -0.03714 -0.00073 -0.00001 0.00000 -0.00085 0.08020 0.00001 0.02344 -0.00890 0.00737 -0.00910 -0.00001 -0.00824 -0.00001 0.00000 0.00826 -0.00002 0.00497 -0.01295 -0.00001 0.03715 0.00000 -0.02078 -0.00042 0.05605 0.10196 0.00341 0.00000 -0.09047 0.07970 0.00005 0.00678 0.00002 0.00000 -0.01042 -0.05125 0.00004 -0.02966 -0.07320 -0.01520 0.00001 -0.04951 0.00657 -0.00001 -0.11105 -2.61925 -0.00410 0.00000 0.00591 -1.37444 -0.00298 0.00007 -0.00006 -0.00009 0.57320 0.00742 0.00000 0.00010 0.00084 0.00065 0.00004 0.00000 -0.34602 0.09388 0.00002 0.10893 -0.04504 -0.02773 0.00000 -0.00001 -0.05509 -0.00320 -0.00001 0.00001 -0.00147 0.09999 0.00001 0.03761 -0.02047 -0.00007 -0.02337 -0.00001 0.01281 0.00002 0.00000 0.02061 -0.00006 0.05311 -0.03594 0.00000 0.10465 0.00000 -0.03322 -0.00104 0.13933 0.32363 0.01170 0.00000 -0.33429 0.32582 0.00020 0.03292 0.00008 -0.00003 -0.05900 -0.18629 0.00015 -0.13572 0.05878 0.01080 0.00000 0.04226 -0.00421 0.00000 0.07839 3.13135 0.00768 0.00000 -0.01288 0.93734 0.00102 -0.00013 0.00027 0.00044 0.05531 -0.00216 0.00000 0.00001 -0.00213 -0.00166 -0.00011 0.00000 0.58503 -0.15945 -0.00004 -0.19172 0.07599 0.04534 -0.00001 0.00002 0.10692 0.01280 0.00001 -0.00002 0.00329 -0.11910 0.00001 -0.07129 0.06457 0.04341 0.06376 0.00001 -0.11078 -0.00015 0.00001 -0.05626 0.00021 -0.24711 0.13469 -0.00002 -0.33790 0.00002 0.02558 0.00332 -0.44482 -1.25970 -0.04796 -0.00001 1.46453 -1.48063 -0.00091 -0.15915 -0.00038 0.00021 0.31034 0.88660 -0.00071 0.71195 -0.02915 0.00930 -0.00002 0.02506 -0.01224 0.00001 0.14487 -1.92761 -0.02408 -0.00001 0.02317 -0.41066 -0.00064 0.00028 -0.00086 -0.00138 -0.02212 0.00322 0.00000 -0.00014 0.00467 0.00392 0.00015 0.00000 0.49002 -0.15166 -0.00003 -0.20329 0.10838 0.07314 0.00000 0.00003 0.06240 -0.03307 0.00007 0.00001 -0.00120 -0.84357 -0.00017 -0.16427 -0.09707 -0.34289 0.01928 0.00010 0.56659 0.00066 -0.00016 -0.07027 -0.00030 0.59647 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0.01376 -0.05888 0.01134 -0.02418 -0.08611 -0.12969 -0.04785 -0.00441 0.00001 -0.00002 0.00006 -0.00048 0.00026 -0.00003 0.00004 -0.00004 -0.00026 -0.00001 -0.00007 0.00028 0.01202 0.08400 -0.10059 -0.05049 0.03892 -0.18596 0.13981 -0.06819 0.02176 -0.03639 0.13336 0.03608 0.00337 -0.04499 -0.03953 0.06527 0.07685 0.07430 0.04567 0.00672 0.00573 0.10894 -0.01737 -0.05867 -0.01441 0.01720 -0.05613 0.01042 -0.04069 0.13567 0.00961 -0.04557 -0.04271 0.08255 -0.00461 0.03413 -0.18354 0.13704 -0.15833 0.37794 -0.10696 -0.24361 0.79943 0.48896 1.02640 0.19721 -0.00223 0.00526 -0.02204 0.02222 0.00394 -0.00182 0.00644 -0.02124 0.01788 0.01500 0.00432 -0.00405 -0.00003 0.00024 -0.00042 0.00348 -0.00075 0.00031 -0.00043 0.00065 0.00383 -0.00044 -0.00100 0.00269 0.00238 0.00292 -0.01194 -0.02807 0.02862 -0.10853 0.09463 -0.04635 -0.00195 0.00933 0.11474 0.04963 0.02818 -0.06674 0.08714 0.48235 0.59009 1.37014 -0.13200 -0.07808 0.14994 1.63899 -0.45426 0.15894 -0.12395 0.06696 -0.22638 0.00310 -0.34582 1.21022 0.19608 -0.61778 -0.54713 0.18512 -0.18159 0.05273 -0.44792 -0.78288 1.14846 -0.44338 0.36290 0.41232 -1.29295 -0.91920 -1.80958 0.06259 0.03007 0.05543 -0.16676 -0.21352 -0.06926 0.05426 -0.06717 0.06096 -0.11599 -0.09386 -0.04288 0.01105 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74379 1.22409 0.97338 1.01288 1.06128 0.97872 1.78996 1.80047 1.79944 0.22782 0.22779 0.22777 0.76511 0.89042 0.87858 0.78764 0.97968 0.95039 0.74957 1.22054 0.89536 1.08629 0.84130 0.38309 1.97110 1.97971 1.97870 0.01058 0.00775 0.00741 0.40703 0.49095 0.50106 0.07635 0.17260 0.31356 1.17410 0.81446 0.70683 0.81408 0.92365 0.94200 0.92698 0.24089 0.24693 0.23569 1.17410 0.81446 0.70683 0.81408 0.92365 0.94205 0.92699 0.24091 0.24688 0.23571 0.50323 0.56869 0.50463 0.23105 0.50477 0.24933 0.50451 0.23806 0.50451 0.23805 0.50478 0.24931 0.50462 0.23105 -2.6630 0.0023 0.0579 2.6636 -44.1728 -39.2655 -40.8774 0.0032 0.2393 -0.0002 -2.7343 2.1731 0.5612 0.0032 0.2393 -0.0002 -38.4448 0.0186 -13.0324 -7.8329 0.0173 -0.9465 -9.5573 0.0071 -0.7963 -0.0001 -413.5440 -289.1049 -107.5188 0.0311 -1.9224 0.0418 0.0011 5.2911 -0.0020 -120.1401 -86.7184 -65.9610 0.0035 0.5456 0.0126 0 0 0 0 0 0 0 0 0 0 0 87.5599 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:11ClSiCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.224348 0.000000 3.316473 1.895792 0.000000 3.316505 1.895793 3.182877 0.000000 2.994446 1.505390 2.819914 2.819917 0.000000 3.453178 2.510545 1.103369 4.124285 3.078745 0.000000 4.313089 2.507564 1.106199 3.439038 3.130567 1.789560 0.000000 3.482101 2.510548 1.103890 3.388460 3.738588 1.786311 1.790803 0.000000 3.482132 2.510548 3.388460 1.103890 3.738589 4.380591 3.734814 3.224469 0.000000 4.313110 2.507554 3.439021 1.106199 3.130562 4.442004 3.331341 3.734798 1.790801 0.000000 3.453247 2.510559 4.124294 1.103370 3.078758 4.961655 4.442024 4.380600 1.786313 1.789560 0.000000 5.0998461 2.9701309 2.1136789 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= 68 68 68 68 68 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 4759 LenC2= 1049 LenP2D= 3487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 8.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 68 68 68 68 68 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -829.453435798499 -829.510235914445 -0.056800115946 -829.630114102916 -0.119878188470 -829.631721992454 -0.001607889538 -829.632680494654 -0.000958502200 -829.632693948774 -0.000013454120 -829.632695295243 -0.000001346469 -829.632758942018 -0.000063646775 -829.632759044480 -0.000000102462 -829.632759043091 0.000000001389 -829.632759047209 -0.000000004118 -829.632759047262 -0.000000000053 -829.632759047264 -0.000000000002 -829.632759047267 -0.000000000002 -829.632759047 14 8.273495560212e+02 -2.408395596123e+03 5.313264918982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04770519e+00 9.15142627e-04 2.27627521e-02 1 2 3 4 5 6 7 8 9 10 11 17 14 6 6 1 1 1 1 1 1 1 0.052614924 -0.000044601 -0.016239766 -0.037301955 -0.000018060 0.021830001 -0.003391178 -0.010557307 -0.004100957 -0.003390908 0.010633633 -0.004109841 0.000288230 0.000001355 0.007977565 0.002592124 -0.005650026 0.001698307 -0.007108859 -0.000199815 0.002382998 0.000110647 -0.000676070 -0.006755548 0.000109527 0.000672324 -0.006752817 -0.007125601 0.000207365 0.002378697 0.002603048 0.005631203 0.001691361 0.052614924 0.012948364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.642980349186 -829.642993135437 -0.000012786251 -829.642992641228 0.000000494208 -829.642993573228 -0.000000932000 -829.642993578828 -0.000000005600 -829.642993578881 -0.000000000052 -829.642993578892 -0.000000000011 -829.642993579 7 8.269046542100e+02 -2.389841784157e+03 5.223638895955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.671796 -65.487822 -9.893846 -9.893845 -9.151074 -6.974013 -6.964436 -6.964388 -5.109010 -3.522914 -3.517888 -3.517126 -0.725255 -0.654052 -0.633569 -0.461994 -0.387953 -0.382708 -0.369393 -0.366117 -0.313139 -0.310543 -0.306617 -0.252702 -0.252651 -0.025905 0.037503 0.038192 0.075446 0.118426 0.119885 0.136001 0.172069 0.172214 0.182847 0.238895 0.257261 0.261464 0.265297 0.271046 0.339559 0.349967 0.370038 0.448376 0.450266 0.639901 0.715490 0.716756 0.826808 0.860827 0.870076 0.969012 1.012916 1.056217 1.058892 1.078958 1.097536 1.143881 4.765002 4.848691 4.911048 5.431388 5.914185 5.915663 5.952110 8.651725 22.566085 22.567646 142.760714 217.519972 137.017087 92.155152 15.955918 15.955946 21.397421 20.481634 20.495573 20.495644 13.057290 12.095033 12.098482 12.098091 2.948603 1.456806 1.329250 1.576073 0.999610 0.965094 0.979039 0.971680 1.424738 1.745513 1.373684 2.170676 2.208291 2.090612 1.034129 1.434079 1.254566 1.027314 0.974095 0.867410 1.152437 1.337408 1.146444 1.492136 1.250428 1.310166 1.310088 1.529102 1.752219 1.100414 2.049325 2.626485 2.352281 3.205207 3.291408 3.267794 3.267501 3.196360 2.834607 2.489109 2.673262 2.542898 2.554833 2.723264 2.581828 2.555902 9.719855 9.697953 9.656667 21.916467 16.515274 16.516912 16.579448 34.743713 57.396636 57.392346 369.680417 561.678155 8.269046542100D+02 PT129.900S 2017-05-31T01:22:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Si C C H H H H H H H -0.319222 0.907070 -1.025605 -1.025673 -0.071913 0.264324 0.245901 0.257424 0.257444 0.245916 0.264334 0.00000 -6.97401 -6.96444 -6.96439 -5.10901 -3.52291 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-0.04601 -0.04743 0.01618 0.03769 0.03751 0.00834 -0.05265 -0.13652 -0.02365 -0.04981 -0.04852 0.09821 -0.01078 0.03680 -0.18265 0.12314 0.13139 0.38894 -0.05952 0.29366 0.84403 0.39478 1.01260 0.16393 0.00112 0.00564 -0.01679 0.02563 0.00420 -0.00354 0.00734 -0.01962 0.01754 -0.01508 0.00488 -0.00371 -0.00002 0.00023 0.00333 0.00100 -0.00057 0.00025 -0.00038 0.00061 0.00361 -0.00043 -0.00108 0.00265 0.00149 0.00409 -0.01279 -0.03024 0.03086 -0.10856 0.09695 -0.05847 0.00453 -0.00589 0.11157 0.03310 0.02804 -0.06078 0.07599 0.35388 0.57993 -0.53330 1.31022 -0.12911 0.16372 1.44328 -0.81766 0.18593 0.10683 0.16044 0.08038 -0.01496 -0.24955 -1.10739 -0.12168 -0.52321 -0.53062 0.18123 -0.16223 0.00715 -0.34519 -0.81531 -1.11990 -0.50092 -0.07920 -0.50586 -1.33194 -0.74908 -1.77214 0.11462 0.02604 0.06354 -0.17130 -0.20857 -0.06396 0.04580 -0.04696 0.04603 -0.11376 0.09693 -0.04090 0.00829 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74381 1.22407 0.97365 1.01327 1.06300 0.97374 1.78831 1.80048 1.79925 0.22890 0.22837 0.22839 0.73127 0.88385 0.86904 0.81553 1.00291 0.97484 0.74960 1.22050 0.89626 1.08611 0.83570 0.44159 1.96793 1.97842 1.97773 0.01277 0.00855 0.00815 0.35812 0.47764 0.48505 0.12832 0.16840 0.30712 1.17416 0.81450 0.70561 0.82683 0.91347 0.92297 0.92215 0.23742 0.25018 0.24032 1.17416 0.81450 0.70561 0.82684 0.91348 0.92296 0.92215 0.23744 0.25016 0.24032 0.49401 0.57261 0.50095 0.23334 0.50051 0.25789 0.50078 0.24029 0.50078 0.24029 0.50051 0.25789 0.50095 0.23334 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Si C C H H H H H H H -0.342690 0.892037 -1.007605 -1.007604 -0.066619 0.265707 0.241606 0.258927 0.258927 0.241606 0.265707 0.00000 -1.31418204e+00 1.06264768e-03 1.06722707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3403 0.0027 0.2713 3.3513 -45.2036 -39.0509 -40.7920 0.0050 0.2529 -0.0003 -3.5214 2.6313 0.8902 0.0050 0.2529 -0.0003 -43.6835 0.0245 -12.4548 -9.2881 0.0208 -0.7746 -10.7949 0.0091 -0.8179 -0.0001 -457.0025 -303.7452 -111.2218 0.0576 1.2791 0.0696 -0.0018 9.0311 -0.0045 -129.3683 -94.4938 -69.5004 0.0028 1.8237 0.0209 0 -829.6429936 9.5E-9 6.457E-5 -2.6181067,1.9562969,0.6618098,0.0036859,0.1880528,-0.00019 C01 [X(C2H7Cl1Si1)] -1.314182 0.0010626 0.1067227 @ -0.000174787 0.000000088 0.000034456 0.000268223 -0.000000405 -0.000004890 -0.000069559 -0.000019929 0.000027344 -0.000069527 0.000020063 0.000027467 -0.000055606 0.000000096 0.000042539 0.000052671 -0.000030777 -0.000002672 -0.000019739 -0.000038283 -0.000011459 0.000017566 -0.000006004 -0.000049074 0.000017567 0.000005976 -0.000049197 -0.000019720 0.000038473 -0.000011620 0.000052913 0.000030702 -0.000002893 87.5599 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:11ClSiCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000066108 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H7ClSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 87.5599 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:11ClSiCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24947.inp" -scrdir="/scratch/" chk=000066108-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 000066108 1 2 3 4 5 6 7 8 9 10 11 35 28 12 12 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000289 0.000073 0.008436 0.003043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 210.9302274710 70 148 70 25 25 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 87.5599 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:11ClSiCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.224348 0.000000 3.316473 1.895792 0.000000 3.316506 1.895793 3.182877 0.000000 2.994446 1.505391 2.819915 2.819917 0.000000 3.453178 2.510546 1.103370 4.124286 3.078745 0.000000 4.313089 2.507564 1.106198 3.439038 3.130566 1.789560 0.000000 3.482101 2.510547 1.103890 3.388460 3.738588 1.786312 1.790803 0.000000 3.482132 2.510547 3.388460 1.103889 3.738590 4.380591 3.734815 3.224469 0.000000 4.313111 2.507554 3.439021 1.106199 3.130563 4.442004 3.331341 3.734798 1.790801 0.000000 3.453248 2.510558 4.124293 1.103370 3.078758 4.961656 4.442024 4.380600 1.786313 1.789560 0.000000 C2H7ClSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 87.5599 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:11ClSiCCHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;; 5.0998465 2.9701298 2.1136782 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= 1081 NPrTT= 4759 LenC2= 1049 LenP2D= 3487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 8.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 68 68 68 68 68 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -829.474976298068 -829.525927505432 -0.050951207364 -829.640183650894 -0.114256145461 -829.641571141561 -0.001387490667 -829.642935724078 -0.001364582517 -829.642957260395 -0.000021536317 -829.642959348041 -0.000002087646 -829.642998392272 -0.000039044231 -829.642998495282 -0.000000103009 -829.642998486124 0.000000009158 -829.642998504147 -0.000000018023 -829.642998504212 -0.000000000065 -829.642998504224 -0.000000000012 -829.642998504226 -0.000000000002 -829.642998504 14 8.269045889675e+02 -2.389841582207e+03 5.223637672648e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 939524096 MDV= 936401014 LenX= 936401014 LenY= 936395673 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980846. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.13D-15 2.78D-09 XBig12= 7.56D+01 4.96D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.13D-15 2.78D-09 XBig12= 7.77D+00 9.47D-01. 33 vectors produced by pass 2 Test12= 3.13D-15 2.78D-09 XBig12= 4.02D-02 4.52D-02. 33 vectors produced by pass 3 Test12= 3.13D-15 2.78D-09 XBig12= 1.33D-05 8.21D-04. 13 vectors produced by pass 4 Test12= 3.13D-15 2.78D-09 XBig12= 1.50D-09 9.67D-06. 2 vectors produced by pass 5 Test12= 3.13D-15 2.78D-09 XBig12= 5.14D-14 4.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 147 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.589 0.000 53.368 1.786 0.000 44.769 104.563 0.000 74.128 7.021 0.000 71.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT94.300S 2017-05-31T01:23:02.000+02:00 -100.67180 -65.48783 -9.89385 -9.89385 -9.15108 -6.97402 -6.96444 -6.96439 -5.10901 -3.52292 -3.51789 -3.51713 -0.72526 -0.65405 -0.63357 -0.46200 -0.38795 -0.38271 -0.36939 -0.36612 -0.31314 -0.31054 -0.30662 -0.25270 -0.25265 -0.02591 0.03750 0.03819 0.07544 0.11842 0.11988 0.13600 0.17207 0.17221 0.18285 0.23889 0.25726 0.26146 0.26530 0.27104 0.33956 0.34997 0.37004 0.44838 0.45025 0.63989 0.71544 0.71675 0.82681 0.86081 0.87008 0.96901 1.01292 1.05622 1.05889 1.07896 1.09753 1.14387 4.76500 4.84868 4.91104 5.43139 5.91416 5.91566 5.95211 8.65171 22.56608 22.56764 142.76071 217.51997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Si C C H H H H H H H -0.342698 0.891999 -1.007603 -1.007602 -0.066605 0.265711 0.241611 0.258933 0.258933 0.241611 0.265710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Cl Si C C -0.342698 0.825394 -0.241348 -0.241348 0.00000 1.31812564e+00 1.92509666e-05 3.28015293e-02 6.25894100e+01 -9.65900896e-05 5.33681029e+01 1.78569971e+00 7.14763074e-07 4.47686406e+01 -4.1059 0.0028 0.0033 0.0033 10.3322 14.7332 138.8773 154.0775 170.9846 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 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 138.8739 154.0550 170.9814 182.4332 228.2144 423.2341 646.1859 652.8103 711.7222 726.6889 827.3748 921.1638 923.4000 930.5578 1314.7049 1324.2733 1434.6989 1443.3312 1444.9123 1454.7573 2140.4771 2990.8525 2991.6615 3091.8363 3093.1832 3109.0714 3109.4196 1.0351 1.0444 3.5758 2.7011 2.9506 11.1746 3.1739 1.0603 1.1634 2.8027 1.4506 1.2748 1.4020 1.3550 1.1953 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26.709 54.833 16.872 14.931 1 0.614 1.914 2.819 2 0.620 1.898 2.622 3 0.626 1.878 2.425 4 0.630 1.864 2.303 5 0.651 1.798 1.893 6 0.785 1.420 0.881 0.646039e-24 -24.189741 -55.698937 0.138901e+15 14.142704 32.564780 0.117578e-36 -36.929675 -85.033719 1 0.146462e+01 0.165725 0.381595 2 0.131465e+01 0.118811 0.273572 3 0.117826e+01 0.071243 0.164042 4 0.110003e+01 0.041403 0.095333 5 0.863713e+00 -0.063631 -0.146515 6 0.413848e+00 -0.383159 -0.882257 0.252796e+02 1.402770 3.229998 1 0.204761e+01 0.311248 0.716675 2 0.190652e+01 0.280242 0.645282 3 0.177996e+01 0.250411 0.576593 4 0.170833e+01 0.232571 0.535515 5 0.149800e+01 0.175511 0.404130 6 0.114905e+01 0.060340 0.138938 0.100000e+01 0.000000 0.000000 0.358221e+08 7.554151 17.394075 0.153385e+06 5.185783 11.940707 000066108 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3503 0.0000 0.0834 3.3514 -43.2879 -39.0508 -40.7877 -0.0001 -0.1849 0.0000 -2.2458 1.9913 0.2544 -0.0001 -0.1849 0.0000 5.2026 -0.0003 -6.7394 -2.0220 0.0003 0.6085 -1.5340 0.0000 1.0506 0.0000 -428.3339 -303.7448 -107.7234 0.0007 6.2989 -0.0004 0.0001 -3.0608 0.0000 -127.3085 -92.7795 -69.4669 0.0001 1.2815 0.0000 (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) 0 1-A -829.6429985 2.921E-9 7.263E-5 0.0833374 0.0902146 C01 [X(C2H7Cl1Si1)] -1.3142054 0.0010649 0.106743 -0.7741854 0.0002763 0.0613155 0.0002829 -0.4270383 -0.0000489 0.1099665 -0.0000867 -0.3900858 1.5977738 -0.0002346 -0.0823401 -0.0002327 1.3101527 0.0000603 -0.0839201 0.0000617 1.1201409 -0.3632692 -0.0475869 -0.0316312 -0.0297572 -0.4379974 -0.0320373 -0.0211619 -0.0184245 -0.3079309 -0.3631521 0.0474753 -0.0315838 0.0296372 -0.4381115 0.0320944 -0.0211327 0.0184641 -0.3079341 -0.2771894 -0.0000089 0.0276723 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