Gaussian 09 GINC-KIMIK2075 CBGUSER 000078506 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.14709999999997 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.2,6.2,7.2,8.2/rA:15SiN2N2N2N2N1N1CCHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20965.inp" -scrdir="/scratch/" chk=000078506.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 000078506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 14 14 14 14 14 14 12 12 1 1 1 1 1 1 27.9769284 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 3 4 5 8 8 8 9 9 9 2 3 8 9 4 5 6 7 10 11 12 13 14 15 1.739 1.739 1.8397 1.8398 1.2445 1.2445 1.1421 1.1422 1.0945 1.0947 1.0946 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 1 1 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 3 8 9 8 9 9 4 5 10 11 12 11 12 12 13 14 15 14 15 15 111.3432 108.4392 107.5065 107.5198 108.4231 113.6596 114.548 114.5279 111.7644 111.2187 111.3279 107.3744 107.5222 107.4103 111.331 111.8143 111.1943 107.5353 107.4015 107.3391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 2 3 2 3 4 5 4 5 6 7 6 7 10 14 10 14 -1 -1 -2 -2 178.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9108 180.6206 180.5731 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 8 9 2 8 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 5 5 5 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 58.1 -59.9977 176.7223 61.3468 179.9969 -56.7246 62.5605 -177.4443 -57.698 -57.9413 62.0539 -178.1998 -177.9495 -57.9543 61.7919 -177.7894 -57.4777 62.4897 -57.3043 63.0074 -177.0252 62.1913 -177.4969 -57.5296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2388 LenP2D= 8295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.01565 0.01811 0.02485 0.04276 0.04811 0.05576 0.06339 0.06345 0.06431 0.06672 0.08131 0.08954 0.10234 0.12112 0.12508 0.13529 0.15765 0.16000 0.16006 0.16028 0.16089 0.16643 0.18190 0.23222 0.23615 0.25036 0.26832 0.31582 0.34241 0.34280 0.34289 0.34291 0.34299 0.35351 0.85889 0.97306 1.26925 1.40258 RFO step: Lambda=-1.34613317D-06. 1 2 3 0.00231237 0.00000426 0.00000000 0.00000321 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 3.41973 3.41996 3.56479 3.56499 2.36273 2.36295 2.24461 2.24462 2.08591 2.08680 2.08582 2.08582 2.08588 2.08682 1.90550 1.94124 1.81105 1.81110 1.94238 2.05210 2.33986 2.33915 1.93083 1.92589 1.93658 1.88142 1.89434 1.89333 1.93694 1.93097 1.92545 1.89457 1.89314 1.88133 3.24478 3.24323 3.09471 3.10079 1.08789 -0.90032 -3.12271 1.11195 -3.09994 -0.87682 1.06667 -3.13602 -1.03695 -0.97986 1.10064 -3.08348 -3.13269 -1.05219 1.04688 -3.08313 -0.97890 1.10129 -1.03609 1.06814 -3.13485 1.04874 -3.13021 -1.05002 0.00004 0.00005 -0.00004 -0.00005 -0.00033 -0.00050 0.00030 0.00028 -0.00008 -0.00007 0.00000 -0.00001 -0.00007 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00005 -0.00005 0.00005 0.00001 0.00003 -0.00006 0.00000 -0.00003 0.00002 0.00003 0.00004 -0.00007 0.00024 0.00034 -0.00016 0.00004 0.00003 0.00005 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00014 -0.00014 0.00002 0.00001 0.00029 0.00024 -0.00017 -0.00017 0.00007 0.00007 0.00002 0.00001 0.00008 0.00007 0.00016 -0.00025 0.00029 0.00033 -0.00024 -0.00029 -0.00043 -0.00043 0.00013 0.00015 0.00005 -0.00019 -0.00010 -0.00007 0.00004 0.00013 0.00017 -0.00008 -0.00007 -0.00020 -0.00022 0.00116 0.00196 -0.00122 -0.00028 -0.00064 -0.00033 0.00001 -0.00003 -0.00030 0.00020 0.00014 0.00019 -0.00006 -0.00012 -0.00007 0.00016 0.00011 0.00016 -0.00003 -0.00002 -0.00008 0.00021 0.00022 0.00016 0.00025 0.00026 0.00020 -0.00026 -0.00026 0.00003 0.00001 -0.00072 -0.00077 0.00037 0.00037 -0.00015 -0.00016 0.00005 0.00004 -0.00015 -0.00017 0.00001 -0.00002 0.00029 0.00029 -0.00018 -0.00039 0.00215 0.00225 0.00029 -0.00007 -0.00078 0.00043 0.00005 0.00011 -0.00085 0.00027 0.00000 0.00003 0.00014 0.00045 -0.00051 0.00123 0.00086 -0.00019 0.00453 0.00418 0.00448 0.00176 0.00190 0.00150 -0.00153 -0.00086 -0.00127 -0.00170 -0.00102 -0.00144 -0.00144 -0.00077 -0.00118 -0.00168 -0.00203 -0.00130 -0.00159 -0.00194 -0.00121 -0.00163 -0.00198 -0.00125 -0.00040 -0.00040 0.00005 0.00003 -0.00043 -0.00053 0.00021 0.00020 -0.00008 -0.00009 0.00006 0.00006 -0.00007 -0.00009 0.00017 -0.00027 0.00058 0.00062 -0.00042 -0.00068 0.00172 0.00183 0.00042 0.00008 -0.00073 0.00024 -0.00004 0.00005 -0.00081 0.00039 0.00017 -0.00005 0.00007 0.00025 -0.00073 0.00240 0.00281 -0.00141 0.00425 0.00355 0.00415 0.00177 0.00187 0.00121 -0.00134 -0.00072 -0.00108 -0.00176 -0.00114 -0.00151 -0.00128 -0.00066 -0.00102 -0.00171 -0.00205 -0.00138 -0.00138 -0.00172 -0.00105 -0.00138 -0.00172 -0.00105 3.41933 3.41956 3.56484 3.56502 2.36231 2.36242 2.24482 2.24482 2.08583 2.08671 2.08588 2.08588 2.08581 2.08673 1.90567 1.94097 1.81162 1.81172 1.94196 2.05143 2.34158 2.34097 1.93125 1.92597 1.93585 1.88167 1.89430 1.89338 1.93612 1.93136 1.92562 1.89452 1.89321 1.88158 3.24405 3.24562 3.09752 3.09938 1.09214 -0.89677 -3.11856 1.11372 -3.09807 -0.87561 1.06533 -3.13673 -1.03803 -0.98162 1.09950 -3.08498 -3.13397 -1.05285 1.04586 -3.08483 -0.98094 1.09991 -1.03747 1.06643 -3.13590 1.04736 -3.13193 -1.05108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000113 0.007754 0.002311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951953e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 3 4 5 8 8 8 9 9 9 2 3 8 9 4 5 6 7 10 11 12 13 14 15 1.8096 1.8098 1.8864 1.8865 1.2503 1.2504 1.1878 1.1878 1.1038 1.1043 1.1038 1.1038 1.1038 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 8 1 1 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 1 1 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 3 8 9 8 9 9 4 5 10 11 12 11 12 12 13 14 15 14 15 15 109.1773 111.2249 103.7654 103.7686 111.2902 117.5767 134.0643 134.0234 110.6284 110.3455 110.9578 107.7977 108.5379 108.48 110.9782 110.6365 110.3203 108.5509 108.4688 107.7922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 2 3 2 4 5 4 6 7 6 10 14 10 -1 -1 -2 185.912 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003 185.8231 177.3136 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 8 9 2 8 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 5 5 5 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 62.3314 -51.5845 -178.9181 63.7101 -177.6134 -50.2381 61.1157 -179.6805 -59.4126 -56.1418 63.062 -176.6701 -179.4901 -60.2863 59.9816 -176.6503 -56.0867 63.0992 -59.3634 61.2001 -179.6139 60.0886 -179.3479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.14709999999997 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.2,6.2,7.2,8.2/rA:15SiN2N2N2N2N1N1CCHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.738974 0.000000 1.738954 2.872139 0.000000 2.524121 1.244540 3.211380 0.000000 2.523809 3.238845 1.244514 3.650076 0.000000 3.477030 2.386467 3.848166 1.142065 4.306762 0.000000 3.476711 3.892367 2.386547 4.326216 1.142170 4.963515 0.000000 1.839712 2.903857 2.886977 3.225743 4.028048 3.849615 5.111189 0.000000 1.839753 2.886780 2.903580 4.027270 3.195095 5.109998 3.800314 3.079892 0.000000 2.464904 3.166159 3.108264 3.049324 4.288412 3.350946 5.393315 1.094516 4.024901 0.000000 2.457757 3.858465 3.133592 4.244904 4.306225 4.842273 5.406764 1.094660 3.301815 1.764029 0.000000 2.459177 3.120189 3.846366 3.517307 4.896741 4.173817 5.917461 1.094611 3.333508 1.765661 1.764512 0.000000 2.459205 3.846071 3.116749 4.895581 3.467115 5.915679 4.094625 3.336708 1.094542 4.322835 3.188980 3.691290 0.000000 2.465654 3.105102 3.170284 4.272258 3.022318 5.370164 3.299786 4.025245 1.094590 4.871998 4.312719 4.318955 1.765813 0.000000 2.457470 3.136612 3.857900 4.321203 4.221807 5.427988 4.803701 3.298173 1.094662 4.308065 3.589049 3.181595 1.764358 1.763690 0.000000 1.6831334 1.2455039 0.9130876 -14.04909 -14.04876 -9.89313 -9.89300 -5.13434 -3.54647 -3.54473 -3.54187 -1.09029 -1.08820 -0.93749 -0.92846 -0.68614 -0.64856 -0.58823 -0.54012 -0.48685 -0.48194 -0.47751 -0.47336 -0.40528 -0.39576 -0.39338 -0.38304 -0.37608 -0.37452 -0.35910 -0.32379 -0.28997 -0.26008 -0.25429 -0.24691 -0.07573 -0.06563 -0.05290 -0.05073 0.03675 0.05368 0.05589 0.06922 0.11753 0.12807 0.14050 0.15357 0.16497 0.17314 0.18404 0.19207 0.22723 0.23865 0.25313 0.25695 0.26338 0.30931 0.31088 0.33071 0.33585 0.36590 0.36756 0.39271 0.41100 0.43640 0.44067 0.44596 0.49372 0.50628 0.51553 0.53457 0.54151 0.56390 0.58136 0.60816 0.62438 0.62935 0.70945 0.73343 0.84538 0.85285 0.85860 0.91645 0.93068 1.01813 1.03541 1.08004 1.09971 1.13092 1.14172 1.17771 1.28424 1.29399 1.41884 1.48481 4.93019 4.96010 4.99853 5.51137 22.57521 22.59572 31.06157 31.14860 31.51777 31.52476 31.53307 31.54547 142.87039 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.50926 -14.18129 -14.18092 -14.08812 -14.08772 -14.04909 -14.04876 -9.89313 -9.89300 -5.13434 -3.54647 -3.54473 -3.54187 -1.09029 -1.08820 -0.93749 -0.92846 -0.68614 -0.64856 -0.58823 -0.54012 -0.48685 -0.48194 -0.47751 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74955 1.22056 0.89595 1.08547 0.83892 0.18583 1.97653 1.97534 1.97545 0.00933 0.01006 0.01046 0.45674 0.44010 0.43920 0.13303 0.13372 0.17909 1.15967 0.83047 0.86046 0.89042 0.96040 0.96717 1.02038 0.17955 0.19850 0.31222 1.15966 0.83047 0.86034 0.89041 0.95606 0.97191 1.02014 0.17611 0.20216 0.31205 1.15944 0.83070 0.89856 0.44374 1.02150 1.02357 1.00195 0.18272 0.18163 0.24825 1.15945 0.83070 0.89857 0.44430 1.02180 1.02324 1.00184 0.17667 0.18704 0.24830 1.16041 0.82961 0.95252 0.78897 0.91694 0.92537 0.86045 0.19705 0.19928 0.18810 1.16041 0.82961 0.95248 0.78945 0.91919 0.92323 0.86032 0.19650 0.20006 0.18816 1.17405 0.81443 0.70573 0.81769 0.93685 0.93288 0.93868 0.24638 0.24334 0.23102 1.17405 0.81443 0.70553 0.81840 0.93729 0.93268 0.93887 0.24618 0.24433 0.23154 0.50400 0.22792 0.50324 0.23189 0.50314 0.24024 0.50318 0.24028 0.50392 0.22750 0.50321 0.23120 0.0345 3.3912 -0.0014 3.3914 -65.6396 -59.0022 -62.9814 0.0281 -0.1351 0.0947 -3.0985 3.5389 -0.4403 0.0281 -0.1351 0.0947 -0.5858 -25.6580 -0.0244 0.1387 7.2407 0.3035 0.0715 -11.8857 -0.1038 -6.2257 -935.6588 -675.8121 -289.6222 0.5552 45.3023 -0.8597 -0.6151 9.1290 -0.0480 -293.0645 -192.2949 -153.2211 0.2059 24.1951 0.1030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.14709999999997 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.2,6.2,7.2,8.2/rA:15SiN2N2N2N2N1N1CCHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.809642 0.000000 1.809767 2.949866 0.000000 2.825809 1.250305 3.608289 0.000000 2.825615 3.616953 1.250417 4.210885 0.000000 3.957711 2.434296 4.537269 1.187797 5.054065 0.000000 3.956325 4.547131 2.434642 5.055631 1.187800 5.793128 0.000000 1.886408 3.050423 2.908409 3.638664 4.152090 4.529646 5.339521 0.000000 1.886511 2.908331 3.051799 4.152258 3.631954 5.339669 4.517727 3.226823 0.000000 2.498824 3.288873 3.075073 3.508204 4.291313 4.172413 5.446559 1.103816 4.151141 0.000000 2.495299 3.996156 3.131865 4.674538 4.331058 5.583454 5.481489 1.104287 3.469094 1.784099 0.000000 2.503266 3.280341 3.888991 3.836675 5.104797 4.678806 6.288073 1.103769 3.476379 1.792046 1.791776 0.000000 2.503635 3.889050 3.281901 5.104969 3.824966 6.288612 4.660080 3.477524 1.103769 4.460887 3.360907 3.812967 0.000000 2.499017 3.074665 3.291293 4.286975 3.503406 5.440196 4.161430 4.151175 1.103802 4.962733 4.455763 4.459455 1.792180 0.000000 2.495054 3.131764 3.997028 4.335454 4.669463 5.486877 5.573591 3.467773 1.104296 4.454155 3.801993 3.358249 1.791657 1.784032 0.000000 1.4747868 0.9918285 0.7492399 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2356 LenP2D= 8070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 15 MxSgA2= 15. 1 Closed 1 0 1 -696.717173537264 -696.839081897351 -0.121908360087 -697.018309533159 -0.179227635808 -696.987612070073 0.030697463086 -697.016709590644 -0.029097520572 -697.040710371531 -0.024000780886 -697.042522767418 -0.001812395887 -697.042535943137 -0.000013175719 -697.042557365876 -0.000021422740 -697.042538582279 0.000018783598 -697.042538613808 -0.000000031529 -697.042538603152 0.000000010655 -697.042538645656 -0.000000042504 -697.042538698555 -0.000000052899 -697.042538698969 -0.000000000414 -697.042538699000 -0.000000000031 -697.042538699071 -0.000000000071 -697.042538699063 0.000000000008 -697.042538699 18 6.952213191450e+02 -2.660938563445e+03 7.580029342142e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19633806. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35734278e-02 1.33420442e+00 -5.49266056e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 7 7 7 7 7 7 6 6 1 1 1 1 1 1 0.000414932 0.057086196 -0.000083718 -0.003221020 -0.009010091 -0.028828946 0.002466583 -0.009697455 0.028861643 0.028958620 0.031593014 -0.030294755 -0.030163812 0.030112433 0.030233223 -0.058054991 -0.059296687 0.040602195 0.059385504 -0.057563235 -0.040493217 -0.006500101 0.005474739 0.010613782 0.006625571 0.005254004 -0.010658079 -0.003966533 -0.003283212 0.005007339 0.003638207 0.003253801 0.004106368 -0.003500261 0.003029827 -0.004213031 0.003638786 0.003019234 0.004193160 0.003816906 -0.003353534 -0.004999037 -0.003538389 0.003380964 -0.004046927 0.059385504 0.025054312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -697.075931163599 -697.076013878593 -0.000082714994 -697.076012838518 0.000001040075 -697.076012066960 0.000000771558 -697.076015054151 -0.000002987190 -697.076107021539 -0.000091967388 -697.076106876182 0.000000145357 -697.076107002047 -0.000000125865 -697.076107105236 -0.000000103189 -697.076107110630 -0.000000005394 -697.076107113988 -0.000000003359 -697.076107114343 -0.000000000355 -697.076107114348 -0.000000000005 -697.076107114348 0.000000000000 -697.076107114 14 6.942028391818e+02 -2.602044286074e+03 7.293509114198e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19628720. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.533402 -14.171506 -14.171419 -14.077087 -14.076974 -14.051194 -14.051134 -9.906454 -9.906360 -5.150186 -3.563179 -3.560967 -3.557964 -1.050126 -1.049155 -0.902718 -0.897836 -0.683126 -0.649718 -0.585920 -0.533834 -0.459119 -0.458338 -0.454413 -0.453736 -0.404411 -0.392154 -0.390815 -0.384707 -0.381035 -0.377682 -0.359669 -0.325191 -0.271725 -0.248678 -0.245708 -0.237654 -0.081049 -0.067797 -0.056861 -0.050365 0.022539 0.026197 0.039582 0.059708 0.096989 0.121722 0.128610 0.146515 0.152386 0.170841 0.177344 0.183966 0.221526 0.243328 0.244321 0.252865 0.254023 0.295493 0.318389 0.320654 0.337473 0.339636 0.373636 0.393716 0.403991 0.414262 0.423585 0.435832 0.471113 0.485997 0.516131 0.549595 0.551676 0.563445 0.564628 0.617724 0.627108 0.637442 0.696110 0.706718 0.813199 0.839295 0.865969 0.869663 0.935843 0.979767 1.018817 1.061966 1.089100 1.095088 1.115203 1.131167 1.277010 1.284639 1.430249 1.467848 4.920400 4.922361 4.936920 5.480797 22.560147 22.563707 31.065232 31.133699 31.496408 31.502932 31.523630 31.526476 142.818310 92.156351 22.043268 22.043275 22.048604 22.048611 22.047515 22.047554 15.955135 15.955135 13.063042 12.097888 12.100064 12.102165 2.412258 2.423498 2.283827 2.317835 1.411367 1.333982 1.826364 2.067783 1.624090 1.670768 1.714838 1.677156 1.407408 1.634569 1.822217 1.196367 0.979784 1.387533 1.582521 1.365041 1.804798 1.810727 1.786674 1.851408 2.355872 2.277599 2.257118 2.333040 2.178475 2.157930 1.380359 1.321045 1.520100 0.956223 1.192330 1.875654 1.077221 1.385191 2.595995 1.845248 1.723361 1.505639 1.665854 1.575830 1.216370 2.070196 1.625918 1.554730 2.061747 1.215606 1.785160 2.147065 1.677677 1.773649 1.702773 1.801078 2.125365 2.188958 2.022424 2.355808 2.162534 1.998381 2.429900 2.105133 2.063812 2.413518 3.286631 2.679714 3.658423 3.515295 3.223522 2.957072 3.043974 2.927646 2.616470 2.562119 2.972142 2.764482 2.624690 3.096577 3.651481 3.908315 4.153113 4.127036 9.670486 9.668204 9.664372 22.143788 57.397459 57.392744 80.112570 80.103414 80.051802 80.054540 80.052955 80.060270 369.791112 6.942028391818D+02 PT526.900S 2017-06-13T10:01:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si N N N N N N C C H H H H H H 1.284674 -0.379236 -0.379313 0.007933 0.008093 -0.018700 -0.019395 -1.041048 -1.043292 0.268079 0.264875 0.256621 0.256535 0.268579 0.265594 0.00000 -14.05119 -14.05113 -9.90645 -9.90636 -5.15019 -3.56318 -3.56097 -3.55796 -1.05013 -1.04916 -0.90272 -0.89784 -0.68313 -0.64972 -0.58592 -0.53383 -0.45912 -0.45834 -0.45441 -0.45374 -0.40441 -0.39215 -0.39082 -0.38471 -0.38104 -0.37768 -0.35967 -0.32519 -0.27172 -0.24868 -0.24571 -0.23765 -0.08105 -0.06780 -0.05686 -0.05036 0.02254 0.02620 0.03958 0.05971 0.09699 0.12172 0.12861 0.14652 0.15239 0.17084 0.17734 0.18397 0.22153 0.24333 0.24432 0.25287 0.25402 0.29549 0.31839 0.32065 0.33747 0.33964 0.37364 0.39372 0.40399 0.41426 0.42359 0.43583 0.47111 0.48600 0.51613 0.54960 0.55168 0.56344 0.56463 0.61772 0.62711 0.63744 0.69611 0.70672 0.81320 0.83929 0.86597 0.86966 0.93584 0.97977 1.01882 1.06197 1.08910 1.09509 1.11520 1.13117 1.27701 1.28464 1.43025 1.46785 4.92040 4.92236 4.93692 5.48080 22.56015 22.56371 31.06523 31.13370 31.49641 31.50293 31.52363 31.52648 142.81831 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 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-0.08987 -0.08869 0.31273 -0.30049 -0.51277 -0.51815 -0.37182 -0.05189 0.12413 -0.47757 0.55076 -0.28574 0.02793 -0.08041 0.04263 0.22967 0.12526 0.02689 -0.10868 -0.43775 -0.16515 -0.57086 -0.02423 -0.89540 0.73325 0.11016 0.19940 1.50185 1.53943 0.41785 1.31013 0.15704 -0.68878 0.16359 0.07698 0.07134 0.10431 -0.16684 0.10857 -0.22849 -0.19185 -0.09558 0.10889 -0.01691 0.02522 -0.00578 0.00217 -0.02249 -0.00575 -0.03950 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74955 1.22056 0.89632 1.08574 0.83683 0.22117 1.97251 1.97269 1.97519 0.01185 0.01174 0.01039 0.40556 0.40804 0.44225 0.12710 0.13943 0.16164 1.15961 0.83069 0.84927 0.85494 0.94361 0.96070 1.03816 0.17649 0.21075 0.37863 1.15961 0.83069 0.84930 0.85454 0.94344 0.96024 1.03862 0.17823 0.20864 0.37899 1.15951 0.83077 0.89610 0.49492 1.00591 1.00571 0.99472 0.13593 0.15691 0.30986 1.15951 0.83077 0.89606 0.49523 1.00569 1.00587 0.99473 0.13848 0.15520 0.30982 1.16054 0.82955 0.96203 0.81835 0.89747 0.89950 0.85998 0.20118 0.20452 0.21873 1.16054 0.82955 0.96208 0.81793 0.89848 0.89872 0.85974 0.20184 0.20409 0.21880 1.17412 0.81447 0.70584 0.82561 0.92468 0.92459 0.92259 0.24028 0.24214 0.23819 1.17412 0.81447 0.70581 0.82574 0.92463 0.92470 0.92255 0.24004 0.24227 0.23852 0.49987 0.22937 0.49977 0.23703 0.50014 0.25173 0.50014 0.25175 0.49987 0.22934 0.49976 0.23686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si N N N N N N C C H H H H H H 1.351444 -0.402847 -0.402297 0.009669 0.008638 -0.051850 -0.051762 -1.012506 -1.012850 0.270759 0.263194 0.248128 0.248108 0.270789 0.263382 0.00000 1.28967661e-02 1.71196548e+00 -4.99146456e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0328 4.3514 -0.0127 4.3515 -70.3605 -60.0495 -60.6147 0.0557 -3.7416 0.0369 -6.6856 3.6254 3.0602 0.0557 -3.7416 0.0369 -0.2177 -16.9068 -0.3143 -0.3017 20.7646 -0.1241 -0.1721 -12.0433 -0.1535 2.4506 -1198.0505 -759.5740 -353.7933 0.4943 -82.4834 0.9537 0.5640 -72.2843 0.6225 -362.8695 -229.4684 -177.3804 0.5130 -24.3156 0.1435 0 -697.0761071 2.787E-9 2.157E-4 -4.9705743,2.6953912,2.2751831,0.0413942,-2.7817769,0.0274534 C01 [X(C2H6N6Si1)] 0.0128968 1.7119655 -0.0049915 @ -0.000017660 0.000189139 0.000025937 -0.000066369 -0.000419585 0.000125615 0.000403324 -0.000406511 -0.000010127 0.000177665 0.000661604 -0.000285572 -0.000617197 0.000525119 -0.000077948 -0.000105385 -0.000299462 0.000124535 0.000236806 -0.000178662 0.000094419 0.000034255 -0.000033683 0.000181685 -0.000047880 -0.000017630 -0.000179172 -0.000001758 0.000035884 -0.000088428 -0.000020377 -0.000043186 -0.000071181 0.000022731 0.000000307 -0.000032574 -0.000030903 -0.000002646 0.000039052 0.000009770 0.000033058 0.000089358 0.000022979 -0.000043745 0.000064401 136.14709999999997 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.2,6.2,7.2,8.2/rA:15SiN2N2N2N2N1N1CCHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000078506 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C2H6N6Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.14709999999997 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.2,6.2,7.2,8.2/rA:15SiN2N2N2N2N1N1CCHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21515.inp" -scrdir="/scratch/" chk=000078506-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 000078506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 14 14 14 14 14 14 12 12 1 1 1 1 1 1 27.9769284 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 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 (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| 0.000672 0.000214 0.038693 0.013384 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.402090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.4144296401 110 252 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.14709999999997 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.2,6.2,7.2,8.2/rA:15SiN2N2N2N2N1N1CCHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.809643 0.000000 1.809766 2.949866 0.000000 2.825809 1.250305 3.608289 0.000000 2.825614 3.616954 1.250417 4.210885 0.000000 3.957711 2.434295 4.537269 1.187796 5.054065 0.000000 3.956325 4.547132 2.434642 5.055631 1.187800 5.793128 0.000000 1.886408 3.050423 2.908410 3.638664 4.152091 4.529645 5.339522 0.000000 1.886511 2.908331 3.051799 4.152257 3.631954 5.339668 4.517728 3.226823 0.000000 2.498824 3.288873 3.075073 3.508204 4.291313 4.172412 5.446559 1.103816 4.151141 0.000000 2.495299 3.996157 3.131865 4.674539 4.331058 5.583454 5.481490 1.104288 3.469095 1.784099 0.000000 2.503265 3.280341 3.888991 3.836675 5.104797 4.678805 6.288073 1.103768 3.476378 1.792046 1.791776 0.000000 2.503636 3.889050 3.281901 5.104969 3.824966 6.288612 4.660080 3.477525 1.103770 4.460886 3.360908 3.812966 0.000000 2.499018 3.074665 3.291293 4.286975 3.503406 5.440196 4.161430 4.151175 1.103802 4.962734 4.455764 4.459454 1.792180 0.000000 2.495054 3.131764 3.997028 4.335455 4.669463 5.486877 5.573592 3.467773 1.104295 4.454154 3.801993 3.358249 1.791657 1.784032 0.000000 C2H6N6Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.14709999999997 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.1,4.1,5.2,6.2,7.2,8.2/rA:15SiN2N2N2N2N1N1CCHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 1.4747869 0.9918285 0.7492399 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= 2485 NPrTT= 12452 LenC2= 2356 LenP2D= 8070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 15 MxSgA2= 15. 1 Closed 1 0 1 -696.771117652152 -696.878647897195 -0.107530245043 -696.715783389348 0.162864507847 -696.484672567459 0.231110821889 -696.484676743292 -0.000004175833 -696.662009281597 -0.177332538305 -696.583866891614 0.078142389983 -694.732304807633 1.851562083981 -696.902003705008 -2.169698897375 -697.011683285020 -0.109679580012 -697.021788308796 -0.010105023776 -697.063994463011 -0.042206154214 -697.075609419040 -0.011614956029 -697.076086067187 -0.000476648147 -697.076102349244 -0.000016282058 -697.076102519575 -0.000000170330 -697.076102527626 -0.000000008052 -697.076102530866 -0.000000003240 -697.076102531310 -0.000000000444 -697.076102531321 -0.000000000011 -697.076102531 20 6.942029331233e+02 -2.602044554058e+03 7.293510887636e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19628900. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19616242. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 2.92D+02 9.29D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 4.57D+02 4.75D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 2.46D+00 2.59D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 2.01D-03 5.67D-03. 34 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 6.83D-07 1.24D-04. 8 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 4.54D-11 7.61D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 1.19D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.645 -0.022 98.607 -11.273 -0.006 65.338 252.910 -0.044 235.009 -57.250 0.016 117.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.200S 2017-06-13T10:02:36.000+02:00 -65.53340 -14.17149 -14.17141 -14.07708 -14.07697 -14.05118 -14.05112 -9.90646 -9.90637 -5.15019 -3.56318 -3.56097 -3.55797 -1.05012 -1.04915 -0.90271 -0.89783 -0.68313 -0.64973 -0.58592 -0.53383 -0.45911 -0.45833 -0.45441 -0.45373 -0.40441 -0.39216 -0.39081 -0.38471 -0.38104 -0.37769 -0.35967 -0.32520 -0.27172 -0.24867 -0.24570 -0.23765 -0.08104 -0.06779 -0.05685 -0.05035 0.02257 0.02621 0.03960 0.05975 0.09699 0.12173 0.12860 0.14651 0.15238 0.17084 0.17735 0.18397 0.22151 0.24335 0.24432 0.25285 0.25401 0.29552 0.31840 0.32066 0.33748 0.33964 0.37364 0.39374 0.40402 0.41427 0.42359 0.43586 0.47110 0.48604 0.51613 0.54964 0.55170 0.56348 0.56465 0.61771 0.62709 0.63745 0.69610 0.70669 0.81321 0.83931 0.86600 0.86965 0.93586 0.97978 1.01881 1.06195 1.08912 1.09508 1.11522 1.13118 1.27704 1.28465 1.43027 1.46791 4.92039 4.92235 4.93694 5.48080 22.56014 22.56370 31.06524 31.13371 31.49642 31.50294 31.52365 31.52650 142.81831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si N N N N N N C C H H H H H H 1.351920 -0.403013 -0.402462 0.009721 0.008692 -0.051854 -0.051767 -1.012722 -1.013081 0.270796 0.263227 0.248160 0.248143 0.270825 0.263415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si N N N N N N C C 1.351920 -0.403013 -0.402462 0.009721 0.008692 -0.051854 -0.051767 -0.230539 -0.230698 0.00000 -5.93703164e-03 1.71221835e+00 2.52830305e-03 1.10645371e+02 -2.23218635e-02 9.86069471e+01 -1.12725241e+01 -5.93844522e-03 6.53377214e+01 -10.9725 -5.8492 -0.0007 0.0017 0.0018 4.2094 34.9876 60.4695 89.6755 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 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 34.9865 60.4185 89.6678 98.7818 121.4571 134.7659 180.1891 196.9626 214.1709 281.7197 290.7535 472.3230 508.3602 520.9617 522.0868 554.3136 585.1875 680.6771 738.9341 826.3296 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