Gaussian 09 GINC-KIMIK2026 CBGUSER 000077646 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 123.592 0 1 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(2,3)/CRV:1.3,4.3/rA:18ClSiCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7468.inp" -scrdir="/scratch/" chk=000077646.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 000077646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 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 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 4 5 6 8 9 10 11 12 13 14 15 7 16 17 18 2.0576 1.8588 1.859 1.8589 1.5017 1.0965 1.0968 1.0944 1.0943 1.0944 1.0943 1.0944 1.0943 1.3385 1.0878 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 8 2 2 2 10 10 11 2 2 2 13 13 14 3 3 7 6 6 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 7 16 16 17 18 18 107.9001 107.908 107.9008 110.9998 110.9974 110.9816 114.1126 109.2864 108.9244 107.9448 110.1424 106.1212 111.0544 111.0535 111.0855 107.7462 107.9082 107.8415 111.0555 111.0893 111.0452 107.91 107.7455 107.8441 123.9854 117.7934 118.1959 120.4079 121.5812 118.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 8 8 9 9 3 3 16 16 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 3 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 7 16 7 16 7 16 17 18 17 18 178.0433 -61.0096 54.5191 60.0023 -179.0506 -63.5219 -63.9258 57.0213 172.55 58.6677 178.5455 -61.4358 176.704 -63.4183 56.6004 -59.3589 60.5188 -179.4625 -58.7607 61.3484 -178.6327 -176.7912 -56.6821 63.3368 59.2703 179.3794 -60.6017 -117.3874 64.4791 120.9227 -57.2108 5.4763 -172.6573 -179.0841 1.0115 -0.9575 179.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 12113 LenC2= 2524 LenP2D= 8330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.09D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00315 0.01120 0.01313 0.01720 0.02903 0.03125 0.03776 0.04728 0.05812 0.05999 0.06176 0.06227 0.06231 0.07327 0.07864 0.08942 0.12646 0.14536 0.15632 0.15972 0.15996 0.16000 0.16001 0.16007 0.16012 0.16080 0.16756 0.19064 0.19178 0.21897 0.21956 0.21990 0.22239 0.23100 0.32497 0.34037 0.34131 0.34263 0.34311 0.34313 0.34316 0.34319 0.34861 0.35282 0.35476 0.36707 0.59860 RFO step: Lambda=-1.01496810D-07. 1 2 3 0.00227330 0.00000356 0.00000000 0.00000298 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 4.22290 3.63589 3.58661 3.58929 2.85911 2.09153 2.08920 2.08629 2.08947 2.08620 2.08639 2.08628 2.09015 2.56895 2.08092 2.07029 2.07340 1.84347 1.85361 1.85293 1.96092 1.96454 1.97597 1.93944 1.87897 1.88509 1.93895 1.94293 1.87565 1.93162 1.92691 1.93387 1.89377 1.88488 1.89149 1.92875 1.93815 1.93069 1.88341 1.88775 1.89351 2.19010 2.02377 2.06921 2.11929 2.12427 2.03953 -3.01919 -0.89232 1.12817 1.25059 -2.90572 -0.88523 -1.00477 1.12210 -3.14060 1.09130 -3.09483 -0.99916 3.09855 -1.08758 1.00809 -0.93521 1.16184 -3.02568 -1.03311 1.05643 -3.12324 -3.04181 -0.95227 1.15124 0.99381 3.08335 -1.09632 -1.79739 1.32858 2.39424 -0.76296 0.30457 -2.85264 3.12810 -0.02845 0.00250 3.12913 0.00008 -0.00007 -0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00065 -0.00010 -0.00028 -0.00017 0.00003 -0.00004 -0.00005 -0.00005 0.00008 -0.00003 -0.00003 -0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00019 0.00061 0.00014 0.00000 -0.00022 -0.00027 -0.00010 0.00003 0.00042 -0.00015 -0.00015 -0.00002 0.00051 -0.00064 0.00038 -0.00014 0.00011 -0.00022 0.00036 0.00020 -0.00035 0.00005 -0.00017 -0.00011 0.00001 0.00018 -0.00019 -0.00010 0.00000 0.00011 0.00071 0.00047 0.00068 0.00010 -0.00014 0.00007 0.00065 0.00041 0.00062 0.00245 0.00219 0.00174 0.00258 0.00232 0.00187 0.00205 0.00179 0.00134 -0.00039 0.00004 -0.00019 -0.00013 0.00030 0.00007 0.00029 0.00072 0.00048 -0.00335 -0.00359 -0.00322 -0.00346 -0.00299 -0.00323 -0.00036 0.00017 -0.00012 0.00041 0.00021 -0.00024 -0.00006 -0.00007 0.00002 0.00006 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00027 0.00003 -0.00008 0.00014 0.00009 0.00005 0.00014 -0.00004 -0.00002 0.00004 -0.00007 -0.00005 -0.00001 0.00007 0.00005 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 0.00017 -0.00003 -0.00004 -0.00004 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00000 0.00036 0.00046 0.00037 0.00041 0.00052 0.00042 0.00015 0.00025 0.00016 0.00189 0.00186 0.00190 0.00165 0.00162 0.00166 0.00194 0.00191 0.00195 0.00020 0.00012 0.00017 0.00053 0.00045 0.00050 0.00021 0.00014 0.00018 -0.00034 0.00033 -0.00040 0.00027 -0.00032 0.00036 0.00074 0.00017 0.00005 -0.00052 0.00086 -0.00034 -0.00034 -0.00024 0.00005 0.00002 -0.00003 -0.00004 0.00012 -0.00003 -0.00003 -0.00002 0.00007 -0.00001 0.00002 -0.00001 -0.00002 -0.00047 0.00064 0.00005 0.00014 -0.00012 -0.00022 0.00003 -0.00001 0.00040 -0.00012 -0.00021 -0.00008 0.00049 -0.00057 0.00043 -0.00020 0.00008 -0.00025 0.00031 0.00019 -0.00018 0.00002 -0.00020 -0.00015 -0.00001 0.00015 -0.00013 -0.00011 0.00000 0.00011 0.00107 0.00094 0.00105 0.00051 0.00038 0.00049 0.00080 0.00067 0.00078 0.00434 0.00405 0.00364 0.00423 0.00394 0.00353 0.00400 0.00370 0.00329 -0.00019 0.00016 -0.00002 0.00040 0.00075 0.00056 0.00050 0.00086 0.00067 -0.00369 -0.00326 -0.00362 -0.00319 -0.00331 -0.00287 0.00037 0.00034 -0.00008 -0.00011 4.22376 3.63555 3.58627 3.58905 2.85916 2.09155 2.08916 2.08625 2.08959 2.08616 2.08636 2.08626 2.09022 2.56894 2.08094 2.07029 2.07338 1.84300 1.85425 1.85298 1.96106 1.96442 1.97575 1.93947 1.87896 1.88549 1.93884 1.94271 1.87557 1.93212 1.92635 1.93430 1.89357 1.88496 1.89123 1.92906 1.93835 1.93051 1.88344 1.88755 1.89335 2.19009 2.02392 2.06908 2.11918 2.12427 2.03964 -3.01812 -0.89138 1.12922 1.25110 -2.90534 -0.88474 -1.00398 1.12276 -3.13982 1.09565 -3.09078 -0.99553 3.10279 -1.08364 1.01162 -0.93121 1.16555 -3.02239 -1.03330 1.05660 -3.12326 -3.04142 -0.95152 1.15180 0.99431 3.08421 -1.09565 -1.80108 1.32533 2.39062 -0.76615 0.30127 -2.85551 3.12848 -0.02810 0.00242 3.12903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.009235 0.002273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.763413e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 4 5 6 8 9 10 11 12 13 14 15 7 16 17 18 2.2347 1.924 1.898 1.8994 1.513 1.1068 1.1056 1.104 1.1057 1.104 1.1041 1.104 1.1061 1.3594 1.1012 1.0956 1.0972 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 8 2 2 2 10 10 11 2 2 2 13 13 14 3 3 7 6 6 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 7 16 16 17 18 18 105.6231 106.2041 106.1651 112.3524 112.5597 113.2146 111.1217 107.6571 108.0078 111.0938 111.3215 107.4666 110.6738 110.4039 110.8026 108.5049 107.9954 108.3744 110.5091 111.0481 110.6204 107.9117 108.1604 108.49 125.4835 115.9536 118.557 121.4265 121.7116 116.8567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 8 8 9 9 3 3 16 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 3 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 7 16 7 16 7 16 17 18 17 -172.9869 -51.1261 64.6394 71.6538 -166.4854 -50.72 -57.5692 64.2915 -179.943 62.527 -177.3206 -57.2478 177.5341 -62.3135 57.7593 -53.5837 66.5688 -173.3585 -59.1926 60.5292 -178.9483 -174.2831 -54.5612 65.9612 56.9411 176.663 -62.8146 -102.983 76.1223 137.1801 -43.7146 17.4507 -163.444 179.2271 -1.6298 0.143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 123.592 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(2,3)/CRV:1.3,4.3/rA:18ClSiCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.057583 0.000000 3.168588 1.858820 0.000000 3.168886 1.858999 3.063947 0.000000 3.168639 1.858868 3.063795 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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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74379 1.22409 0.97354 1.01238 1.05913 0.98439 1.79422 1.79915 1.79660 0.22781 0.22759 0.22771 0.81569 0.87689 0.84515 0.86689 0.93921 0.90366 0.74958 1.22050 0.89637 1.08449 0.83926 0.27760 1.97341 1.97789 1.97563 0.00986 0.00840 0.00910 0.43354 0.47488 0.45396 0.12665 0.22200 0.16206 1.17412 0.81428 0.70269 0.81331 0.91846 0.92198 0.91620 0.15651 0.24133 0.20273 1.17410 0.81441 0.70597 0.81236 0.92209 0.93244 0.93519 0.22375 0.24394 0.24137 1.17410 0.81442 0.70544 0.81409 0.92204 0.94490 0.92271 0.24083 0.24834 0.22973 1.17447 0.81415 0.76011 0.42979 0.87697 0.91908 0.78633 0.00744 0.08350 0.17427 1.17443 0.81427 0.75611 0.56392 0.90432 0.91753 0.80682 0.16894 0.20349 0.27598 0.50638 0.23523 0.50872 0.23180 0.50533 0.24185 0.50466 0.24506 0.50515 0.24302 0.50504 0.23709 0.50537 0.24165 0.50587 0.25064 0.52125 0.24650 0.51789 0.25973 0.51809 0.25485 1.6615 -0.9666 1.4619 2.4150 -64.5853 -56.9413 -60.1033 2.3876 -2.9875 0.2128 -4.0420 3.6020 0.4401 2.3876 -2.9875 0.2128 82.7829 -9.9898 15.3108 27.2254 -8.1119 21.8849 22.9405 -6.8962 2.8267 -5.5321 -1237.7445 -356.1221 -369.9606 37.8878 -47.7115 22.3909 14.1593 -50.3236 12.7255 -260.9352 -275.2067 -121.9831 2.3239 -15.6722 8.6880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.592 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(2,3)/CRV:1.3,4.3/rA:18ClSiCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.234662 0.000000 3.318348 1.924032 0.000000 3.311056 1.897954 3.175162 0.000000 3.311295 1.899368 3.180176 3.170453 0.000000 4.699355 2.844112 1.512978 3.700841 3.555279 0.000000 5.679505 3.783084 2.554398 4.044209 4.646815 1.359428 0.000000 3.329167 2.493736 1.106789 4.084498 3.393326 2.172420 3.355708 0.000000 3.467267 2.497867 1.105555 3.282617 4.103342 2.174334 2.724490 1.783752 0.000000 3.478861 2.510101 4.125908 1.104015 3.345596 4.689085 5.088070 4.927216 4.294300 0.000000 4.309589 2.507606 3.408514 1.105703 3.446180 3.459586 3.534395 4.424699 3.589283 1.793405 0.000000 3.429713 2.511824 3.376846 1.103969 4.113951 4.056534 4.221079 4.301816 3.109438 1.786245 1.791896 0.000000 3.443974 2.509183 4.126677 3.369133 1.104072 4.588694 5.597569 4.359680 4.942228 3.171364 3.750366 4.349105 0.000000 3.465131 2.516479 3.361682 4.118067 1.104011 3.806628 5.058578 3.208363 4.359513 4.348460 4.447478 4.959502 1.785376 0.000000 4.312238 2.512105 3.448639 3.418735 1.106059 3.334083 4.275937 3.801673 4.421267 3.670563 3.330989 4.435773 1.789850 1.793523 0.000000 5.127757 3.252022 2.227099 4.327298 3.347251 1.101176 2.119395 2.509224 3.121044 5.189961 4.042528 4.877002 4.425416 3.417285 2.945899 0.000000 6.672931 4.666934 3.547510 4.843193 5.238517 2.145077 1.095551 4.253417 3.810674 5.822535 4.154794 5.109742 6.180893 5.639972 4.663349 2.457266 0.000000 5.709056 4.014570 2.830360 3.944057 5.228387 2.149405 1.097195 3.728644 2.561990 5.025174 3.495696 3.837152 6.099167 5.722991 4.990686 3.110682 1.868189 0.000000 2.4933436 0.9372532 0.9124868 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= 106 106 106 106 107 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 12113 LenC2= 2518 LenP2D= 8280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.40D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -945.894933256858 -945.986858942152 -0.091925685293 -946.175882772017 -0.189023829865 -946.176751680576 -0.000868908559 -946.179024021987 -0.002272341411 -946.179239908610 -0.000215886623 -946.179268490664 -0.000028582054 -946.179472328121 -0.000203837457 -946.179472497751 -0.000000169630 -946.179472515051 -0.000000017300 -946.179472553350 -0.000000038300 -946.179472554720 -0.000000001369 -946.179472554891 -0.000000000171 -946.179472554914 -0.000000000023 -946.179472555 14 9.434042350726e+02 -3.123432255080e+03 7.913942352262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18322340. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.53682780e-01 -3.80304403e-01 5.75161477e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 14 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.039658063 0.017842597 -0.032478973 0.025818083 -0.014324427 0.030379095 0.012615539 -0.001401124 -0.010142810 -0.000755764 0.005984526 0.005454991 -0.003159372 -0.007761834 0.000972356 -0.010149843 -0.002590879 -0.003598214 0.011880876 0.005302845 0.005637571 -0.004411712 -0.004705689 -0.007029012 0.001441657 0.005895000 -0.002132542 -0.005876057 0.000792362 0.003322538 0.005571598 -0.002269513 0.003937109 0.001343204 0.006683474 -0.001158204 -0.005811596 -0.000684457 0.003162894 -0.001230132 -0.004871216 -0.004919887 0.005242839 -0.002662614 0.004841434 -0.001940545 -0.008667856 0.002281093 0.007402358 -0.000347628 0.003674906 0.001676929 0.007786433 -0.002204347 0.039658063 0.010642618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.192471929218 -946.192491204556 -0.000019275338 -946.192491234992 -0.000000030436 -946.192491265522 -0.000000030530 -946.192491270024 -0.000000004502 -946.192491270157 -0.000000000133 -946.192491270232 -0.000000000075 -946.192491270225 0.000000000006 -946.192491270 8 9.427688176848e+02 -3.096949636472e+03 7.785572076767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18321123. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 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 -100.666413 -65.486447 -9.921153 -9.901558 -9.900119 -9.889383 -9.887403 -9.145758 -6.968354 -6.959310 -6.959257 -5.105874 -3.520071 -3.514591 -3.514207 -0.726712 -0.715182 -0.650930 -0.628606 -0.621488 -0.508389 -0.442543 -0.423375 -0.391888 -0.381873 -0.376684 -0.365177 -0.361054 -0.344790 -0.321275 -0.306642 -0.300210 -0.295397 -0.254361 -0.248558 -0.223043 -0.043157 0.000993 0.043475 0.059144 0.066861 0.100921 0.105295 0.113906 0.128542 0.136726 0.144672 0.158858 0.171667 0.175604 0.181707 0.197609 0.215541 0.238810 0.247638 0.258836 0.262675 0.268438 0.291547 0.293524 0.325665 0.330551 0.351171 0.361502 0.392928 0.426444 0.451079 0.457680 0.476646 0.504356 0.517708 0.560874 0.577803 0.665712 0.725211 0.747906 0.763960 0.835933 0.867664 0.881385 0.899636 0.927035 1.008180 1.050669 1.074433 1.081997 1.088586 1.099721 1.139233 1.158790 1.178753 1.252859 1.335293 4.842630 4.954639 4.963130 5.516562 5.926090 5.929687 5.960534 8.693725 22.399435 22.578307 22.586440 22.608620 22.678070 142.855797 217.566666 137.017049 92.155404 15.957843 15.956101 15.957172 15.955667 15.955631 21.397414 20.481997 20.495246 20.495306 13.059358 12.094866 12.098481 12.098690 1.995330 2.414326 1.502301 1.325893 1.442552 1.286492 1.532525 1.063733 1.112049 1.006765 0.963306 1.002468 1.003619 1.141431 1.237598 1.278591 1.889127 1.381300 2.102202 2.190532 1.336044 1.560398 2.037991 1.469220 1.173444 1.278333 1.084400 1.002160 1.138529 1.036071 0.984606 1.132630 1.017842 1.205925 1.316553 1.172606 1.337823 0.865781 1.272877 1.488387 1.261656 1.466695 1.445673 1.268770 1.380362 1.504863 1.197205 1.511108 1.791551 1.426737 2.111265 1.764029 2.119425 2.670231 2.194200 2.289354 1.877914 2.659100 3.062196 3.024078 3.212569 2.767672 3.185182 3.218337 2.900662 3.134857 3.063520 2.798597 2.657115 2.613150 2.580845 2.584894 2.699595 2.634416 2.634821 2.567605 2.669047 2.811815 9.870674 9.681757 9.700735 21.926968 16.512738 16.510028 16.571716 34.755190 57.396264 57.395455 57.394388 57.398437 57.391896 369.782442 561.723589 9.427688176848D+02 PT532.400S 2017-06-15T11:07:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Si C C C C C H H H H H H H H H H H -0.317875 1.104831 -0.861614 -1.005612 -1.016609 -0.026119 -0.585809 0.258388 0.259479 0.252821 0.250276 0.251827 0.257872 0.252982 0.243487 0.232247 0.222378 0.227052 0.00000 -9.88938 -9.88740 -9.14576 -6.96835 -6.95931 -6.95926 -5.10587 -3.52007 -3.51459 -3.51421 -0.72671 -0.71518 -0.65093 -0.62861 -0.62149 -0.50839 -0.44254 -0.42338 -0.39189 -0.38187 -0.37668 -0.36518 -0.36105 -0.34479 -0.32128 -0.30664 -0.30021 -0.29540 -0.25436 -0.24856 -0.22304 -0.04316 0.00099 0.04347 0.05914 0.06686 0.10092 0.10530 0.11391 0.12854 0.13673 0.14467 0.15886 0.17167 0.17560 0.18171 0.19761 0.21554 0.23881 0.24764 0.25884 0.26267 0.26844 0.29155 0.29352 0.32566 0.33055 0.35117 0.36150 0.39293 0.42644 0.45108 0.45768 0.47665 0.50436 0.51771 0.56087 0.57780 0.66571 0.72521 0.74791 0.76396 0.83593 0.86766 0.88138 0.89964 0.92704 1.00818 1.05067 1.07443 1.08200 1.08859 1.09972 1.13923 1.15879 1.17875 1.25286 1.33529 4.84263 4.95464 4.96313 5.51656 5.92609 5.92969 5.96053 8.69372 22.39944 22.57831 22.58644 22.60862 22.67807 142.85580 217.56667 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 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 -100.66641 -65.48645 -9.92115 -9.90156 -9.90012 -9.88938 -9.88740 -9.14576 -6.96835 -6.95931 -6.95926 -5.10587 -3.52007 -3.51459 -3.51421 -0.72671 -0.71518 -0.65093 -0.62861 -0.62149 -0.50839 -0.44254 -0.42338 -0.39189 -0.38187 -0.37668 -0.36518 -0.36105 -0.34479 -0.32128 -0.30664 -0.30021 -0.29540 -0.25436 -0.24856 -0.22304 -0.04316 0.00099 0.04347 0.05914 0.06686 0.10092 0.10530 0.11391 0.12854 0.13673 0.14467 0.15886 0.17167 0.17560 0.18171 0.19761 0.21554 0.23881 0.24764 0.25884 0.26267 0.26844 0.29155 0.29352 0.32566 0.33055 0.35117 0.36150 0.39293 0.42644 0.45108 0.45768 0.47665 0.50436 0.51771 0.56087 0.57780 0.66571 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-0.46464 -0.13217 -0.38983 0.50627 -0.17951 0.25071 0.42094 -0.44121 0.01743 -1.47408 0.09138 -0.24591 0.63389 0.94604 -0.86022 -0.58516 -0.43932 -0.77672 -0.17584 0.00557 0.44177 0.64201 -0.48421 -0.24523 -0.27330 -0.95898 0.69990 -0.57638 2.72664 0.90943 0.11621 0.17964 -0.14402 0.03454 0.57130 -0.64300 -0.26215 -0.80041 -0.09574 -0.74459 -0.67774 -0.41963 0.14959 -0.29014 -0.14075 0.85100 1.09494 -2.18938 0.63798 2.75466 0.21985 0.03385 0.07422 0.00169 0.01933 0.00604 0.01395 -0.02255 -0.03430 -0.02048 -0.02687 -0.05118 0.08036 -0.00453 -0.00497 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 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22407 0.97371 1.01296 1.06197 0.97186 1.79277 1.79939 1.79600 0.22874 0.22827 0.22854 0.78673 0.87184 0.82795 0.88284 0.97583 0.93130 0.74963 1.22044 0.89747 1.08426 0.83494 0.35952 1.96998 1.97706 1.97375 0.01206 0.00911 0.01046 0.38470 0.46344 0.42624 0.16172 0.20559 0.18730 1.17420 0.81433 0.70168 0.82057 0.89102 0.91758 0.90805 0.15336 0.24232 0.21846 1.17415 0.81445 0.70502 0.82461 0.91794 0.92176 0.91985 0.22782 0.24726 0.24083 1.17415 0.81445 0.70448 0.82877 0.91725 0.92327 0.91814 0.24121 0.25099 0.23564 1.17451 0.81417 0.75875 0.45530 0.85358 0.92663 0.78085 0.02625 0.06538 0.16799 1.17446 0.81431 0.75449 0.57797 0.88278 0.92588 0.79861 0.17656 0.19819 0.26232 0.50300 0.23356 0.50452 0.23804 0.50117 0.24412 0.50034 0.25084 0.50114 0.24360 0.50113 0.23861 0.50120 0.24343 0.50095 0.25609 0.51496 0.26302 0.51255 0.26763 0.51218 0.26903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Si C C C C C H H H H H H H H H H H -0.338592 1.072319 -0.841559 -0.993697 -1.008362 -0.023421 -0.565569 0.263439 0.257432 0.254713 0.248820 0.255259 0.260261 0.255371 0.242962 0.222013 0.219823 0.218787 0.00000 8.94679175e-01 -3.90152466e-01 7.75225984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2740 -0.9917 1.9704 3.1682 -66.9785 -56.2636 -60.5126 2.4573 -3.7985 1.0608 -5.7270 4.9879 0.7390 2.4573 -3.7985 1.0608 93.1533 -6.7375 18.7790 28.7352 -8.7873 27.4806 24.8573 -5.3665 3.9775 -3.8073 -1312.4313 -365.9012 -397.0410 45.1245 -64.4266 32.6597 11.9270 -67.4434 10.2257 -268.5453 -290.9152 -129.6596 5.3376 -20.4583 12.7232 0 -946.1924913 4.674E-9 3.663E-5 -4.2578478,3.7084173,0.5494305,1.8269583,-2.8240763,0.7886919 C01 [X(C5H11Cl1Si1)] 0.8946792 -0.3901525 0.775226 @ -0.000039250 0.000023758 -0.000077513 0.000140462 -0.000023411 0.000093864 -0.000104188 0.000010856 0.000038387 -0.000042231 -0.000052258 -0.000068832 -0.000030680 0.000072134 -0.000041172 0.000014530 0.000000210 0.000003275 0.000012917 0.000018098 -0.000006481 0.000021082 0.000005295 -0.000002627 0.000007403 -0.000004705 -0.000003615 0.000017502 -0.000019601 0.000026450 0.000017324 0.000012850 -0.000002432 -0.000023184 0.000000312 0.000021354 0.000006959 -0.000019071 -0.000009397 0.000012346 -0.000007856 -0.000001892 -0.000002756 -0.000016164 0.000002936 0.000007142 0.000007052 0.000012381 -0.000007913 -0.000004494 0.000004449 -0.000007465 -0.000003005 0.000010864 123.592 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(2,3)/CRV:1.3,4.3/rA:18ClSiCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000077646 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H11ClSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.592 0 1 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(2,3)/CRV:1.3,4.3/rA:18ClSiCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19422.inp" -scrdir="/scratch/" chk=000077646-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 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 3 0 0 0 0 0 0 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 (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| 0.000286 0.000068 0.043736 0.015680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.053104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 429.4311200526 108 236 108 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.592 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(2,3)/CRV:1.3,4.3/rA:18ClSiCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.234662 0.000000 3.318348 1.924032 0.000000 3.311056 1.897955 3.175162 0.000000 3.311295 1.899368 3.180176 3.170452 0.000000 4.699355 2.844113 1.512978 3.700841 3.555280 0.000000 5.679504 3.783084 2.554397 4.044208 4.646815 1.359427 0.000000 3.329167 2.493736 1.106790 4.084498 3.393327 2.172421 3.355707 0.000000 3.467267 2.497867 1.105555 3.282618 4.103343 2.174334 2.724489 1.783752 0.000000 3.478862 2.510102 4.125909 1.104015 3.345597 4.689085 5.088070 4.927216 4.294300 0.000000 4.309589 2.507606 3.408514 1.105703 3.446180 3.459586 3.534394 4.424699 3.589283 1.793405 0.000000 3.429714 2.511824 3.376845 1.103970 4.113951 4.056534 4.221078 4.301816 3.109438 1.786246 1.791896 0.000000 3.443974 2.509182 4.126677 3.369132 1.104072 4.588694 5.597569 4.359680 4.942228 3.171364 3.750366 4.349105 0.000000 3.465131 2.516479 3.361683 4.118067 1.104011 3.806628 5.058578 3.208363 4.359513 4.348460 4.447479 4.959502 1.785376 0.000000 4.312239 2.512105 3.448640 3.418734 1.106059 3.334083 4.275936 3.801673 4.421267 3.670563 3.330989 4.435773 1.789850 1.793523 0.000000 5.127757 3.252023 2.227099 4.327298 3.347251 1.101177 2.119395 2.509224 3.121044 5.189962 4.042528 4.877002 4.425416 3.417285 2.945899 0.000000 6.672932 4.666935 3.547511 4.843193 5.238517 2.145077 1.095552 4.253417 3.810675 5.822535 4.154794 5.109742 6.180893 5.639972 4.663349 2.457266 0.000000 5.709056 4.014571 2.830359 3.944057 5.228386 2.149404 1.097195 3.728644 2.561989 5.025174 3.495696 3.837152 6.099167 5.722991 4.990686 3.110682 1.868190 0.000000 C5H11ClSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.592 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(2,3)/CRV:1.3,4.3/rA:18ClSiCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 2.4933436 0.9372532 0.9124868 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= 12113 LenC2= 2518 LenP2D= 8280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.40D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -945.928025549661 -946.008296243316 -0.080270693655 -946.186784090986 -0.178487847669 -946.183949864639 0.002834226346 -946.191034998181 -0.007085133541 -946.192426572992 -0.001391574811 -946.192449241633 -0.000022668641 -946.192450032980 -0.000000791347 -946.192488843606 -0.000038810625 -946.192488969996 -0.000000126390 -946.192488959156 0.000000010840 -946.192488982111 -0.000000022955 -946.192488983723 -0.000000001611 -946.192488983858 -0.000000000135 -946.192488983858 0.000000000000 -946.192488984 15 9.427688875683e+02 -3.096949724568e+03 7.785572279633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18321519. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18312412. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.55D-15 1.75D-09 XBig12= 1.53D+02 8.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.55D-15 1.75D-09 XBig12= 1.78D+01 8.55D-01. 54 vectors produced by pass 2 Test12= 4.55D-15 1.75D-09 XBig12= 7.89D-02 4.00D-02. 54 vectors produced by pass 3 Test12= 4.55D-15 1.75D-09 XBig12= 2.10D-05 7.48D-04. 24 vectors produced by pass 4 Test12= 4.55D-15 1.75D-09 XBig12= 1.20D-09 3.43D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.75D-09 XBig12= 4.57D-14 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 243 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.855 -3.994 74.217 -8.709 -3.196 77.342 179.456 -14.283 116.429 -26.177 -5.849 126.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT244.800S 2017-06-15T11:07:57.000+02:00 -100.66642 -65.48645 -9.92115 -9.90156 -9.90012 -9.88938 -9.88739 -9.14576 -6.96836 -6.95931 -6.95926 -5.10587 -3.52007 -3.51459 -3.51421 -0.72671 -0.71518 -0.65093 -0.62860 -0.62149 -0.50839 -0.44254 -0.42338 -0.39189 -0.38187 -0.37668 -0.36517 -0.36105 -0.34479 -0.32127 -0.30664 -0.30021 -0.29539 -0.25436 -0.24856 -0.22304 -0.04316 0.00100 0.04349 0.05915 0.06687 0.10092 0.10530 0.11391 0.12855 0.13674 0.14468 0.15886 0.17167 0.17560 0.18171 0.19761 0.21555 0.23882 0.24764 0.25884 0.26268 0.26845 0.29155 0.29353 0.32567 0.33055 0.35116 0.36151 0.39292 0.42645 0.45110 0.45769 0.47665 0.50436 0.51772 0.56088 0.57780 0.66571 0.72520 0.74786 0.76397 0.83592 0.86765 0.88139 0.89964 0.92704 1.00818 1.05067 1.07443 1.08200 1.08859 1.09973 1.13923 1.15880 1.17875 1.25286 1.33530 4.84262 4.95464 4.96313 5.51656 5.92608 5.92967 5.96053 8.69372 22.39944 22.57831 22.58645 22.60862 22.67808 142.85580 217.56666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Si C C C C C H H H H H H H H H H H -0.338643 1.072476 -0.841498 -0.993674 -1.008412 -0.023427 -0.565634 0.263412 0.257428 0.254689 0.248797 0.255229 0.260266 0.255378 0.242964 0.221999 0.219839 0.218811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Si C C C C C -0.338643 1.072476 -0.320658 -0.234960 -0.249804 0.198572 -0.126984 0.00000 -1.02594341e+00 6.97845788e-01 1.19894074e-01 1.08855140e+02 -3.99416352e+00 7.42165821e+01 -8.70903821e+00 -3.19578328e+00 7.73422699e+01 -8.1868 0.0019 0.0028 0.0032 5.4075 18.3159 52.9729 67.2928 124.1063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7117 67.2695 124.0894 132.5419 148.7317 158.9313 177.8130 206.9145 217.6413 269.4780 402.3226 421.5798 556.8387 645.7779 715.5198 749.4075 763.7658 818.5386 872.7269 889.2958 919.2348 931.9530 936.3217 1004.8192 1049.4988 1182.0647 1200.8061 1294.2588 1306.1167 1314.6586 1415.2611 1436.3803 1439.4635 1443.0288 1445.6612 1455.3554 1645.5368 2989.1376 2990.7214 2998.4497 3064.3342 3084.2920 3091.7016 3094.6077 3097.0267 3104.2432 3104.9906 3199.4073 2.9684 3.2902 2.2557 1.1943 1.0320 3.0110 2.6849 2.9885 2.8660 2.9634 1.9165 6.1276 2.5202 2.5297 2.9626 1.6894 1.7312 1.3491 1.5908 1.4508 1.5063 2.0048 1.3565 1.1138 1.3488 1.4169 1.3531 1.2164 1.1996 1.1897 1.1324 1.0531 1.1393 1.0522 1.0480 1.0504 4.4628 1.0347 1.0344 1.0586 1.0979 1.0714 1.0971 1.0979 1.0851 1.0989 1.0987 1.1147 0.0049 0.0088 0.0205 0.0124 0.0135 0.0448 0.0500 0.0754 0.0800 0.1268 0.1828 0.6416 0.4604 0.6216 0.8937 0.5590 0.5950 0.5326 0.7139 0.6760 0.7499 1.0259 0.7007 0.6626 0.8753 1.1665 1.1495 1.2005 1.2058 1.2115 1.3363 1.2801 1.3908 1.2909 1.2905 1.3108 7.1199 5.4472 5.4512 5.6076 6.0740 6.0050 6.1786 6.1946 6.1323 6.2391 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