Gaussian 09 GINC-KIMIK2034 CBGUSER 000141444 EM64L-G09RevD.01 14-Jul-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 154.17719999999997 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:24SiO1NC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s1;s4;s4;s3s8;s3s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21737.inp" -scrdir="/scratch/" chk=000141444.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 000141444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 4 5 6 7 3 10 11 8 9 12 13 14 15 16 17 18 19 20 10 21 11 22 23 24 1.901 1.8791 1.8793 1.8762 1.2735 1.3815 1.3816 1.3721 1.3721 1.0941 1.0941 1.094 1.094 1.094 1.094 1.0941 1.0943 1.0941 1.391 1.0856 1.3911 1.0846 1.0802 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 6 2 2 10 1 1 8 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 4 4 10 4 4 11 3 3 8 3 3 9 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 7 6 7 7 10 11 11 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 8 23 23 9 24 24 108.849 108.8953 111.332 109.5331 109.1454 109.0658 120.515 120.5036 118.9814 118.6665 118.6701 122.6634 110.6626 110.4791 110.8844 108.2277 108.3283 108.1656 110.8851 110.4804 110.6632 108.1596 108.3279 108.2312 111.0042 110.3376 111.0013 107.9537 108.4867 107.9456 118.1104 122.8823 119.0073 118.1058 123.4843 118.4099 121.0711 115.0079 123.921 121.0679 115.0045 123.9276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 11 11 2 2 10 10 1 1 9 9 1 1 8 8 4 4 21 21 4 4 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 9 8 9 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 23 8 23 9 24 9 24 10 21 10 21 11 22 11 22 3 23 3 23 3 24 3 24 59.9992 -119.9795 -59.3591 120.6621 -179.6456 0.3756 59.7217 179.5693 -60.5169 178.6817 -61.4708 58.4431 -61.9739 57.8737 177.7875 60.5683 -179.5241 -59.6708 -58.363 61.5446 -178.6021 -177.7564 -57.8488 62.0045 60.2713 179.905 -60.4734 -179.5484 -59.9147 59.7069 -59.9146 59.7191 179.3407 179.9582 -0.0491 0.0236 -179.9836 -179.9489 0.0388 -0.0144 179.9733 -179.983 -0.0028 -0.0052 179.9751 179.9919 -0.0044 0.014 -179.9823 -0.0141 179.9938 -179.9952 0.0128 -0.004 -179.9906 179.9925 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4402 LenP2D= 14825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00755 0.01042 0.01083 0.01706 0.01976 0.02079 0.02102 0.02204 0.02307 0.02340 0.02346 0.02433 0.03712 0.05762 0.05892 0.05951 0.05961 0.05987 0.05994 0.06017 0.06080 0.12496 0.15278 0.15553 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16057 0.16123 0.16233 0.19265 0.20752 0.20851 0.21215 0.21999 0.22541 0.23880 0.25000 0.25012 0.34225 0.34338 0.34343 0.34345 0.34348 0.34349 0.34350 0.34352 0.34966 0.35304 0.35410 0.35968 0.36989 0.42401 0.43060 0.46361 0.48498 0.50191 0.55467 0.62062 RFO step: Lambda=-4.30890255D-08. 1 2 0.00054230 0.00000023 0.00000034 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.62428 3.61831 3.61830 3.61245 2.51733 2.63817 2.63570 2.69376 2.69053 2.08819 2.08989 2.08941 2.08940 2.08989 2.08819 2.08940 2.08889 2.08941 2.64276 2.07207 2.64548 2.07000 2.06160 2.06166 1.89957 1.89968 1.89952 1.90989 1.92740 1.92731 2.10690 2.10944 2.06685 2.12517 2.14422 2.01379 1.93793 1.93309 1.94069 1.88713 1.88186 1.88090 1.94073 1.93305 1.93798 1.88086 1.88184 1.88712 1.94692 1.92280 1.94704 1.87730 1.88970 1.87729 2.13108 2.11194 2.04017 2.13070 2.10843 2.04405 2.11172 1.99219 2.17927 2.11222 1.99274 2.17823 1.04075 -2.10067 -1.03961 2.10217 -3.14101 0.00077 1.08481 -3.10144 -1.01054 -3.12441 -1.02748 1.06343 -0.99933 1.09760 -3.09468 1.01187 3.10273 -1.08352 -1.06202 1.02884 3.12577 3.09604 -1.09629 1.00064 1.05847 -3.14109 -1.05738 -3.14054 -1.05691 1.02679 -1.02579 1.05784 3.14154 -3.14159 0.00004 -0.00003 -3.14159 3.14158 -0.00001 0.00002 -3.14156 -3.14143 0.00011 0.00000 3.14154 3.14142 -0.00020 -0.00001 3.14156 0.00003 3.14157 -3.14152 0.00003 0.00000 3.14158 -3.14157 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 -0.00001 -0.00001 0.00002 -0.00012 -0.00002 -0.00001 0.00007 0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00005 0.00005 -0.00006 -0.00010 0.00003 -0.00012 0.00003 -0.00004 -0.00004 0.00019 0.00019 0.00023 0.00010 -0.00033 -0.00036 0.00004 0.00003 -0.00007 0.00008 0.00012 -0.00020 -0.00012 -0.00017 0.00014 0.00002 0.00009 0.00005 0.00015 -0.00018 -0.00012 0.00005 0.00009 0.00002 0.00017 -0.00047 0.00019 -0.00003 0.00015 -0.00002 0.00011 -0.00016 0.00006 0.00012 -0.00023 0.00011 0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00001 0.00011 0.00011 -0.00023 -0.00023 -0.00005 -0.00005 0.00042 0.00026 0.00030 0.00082 0.00066 0.00070 0.00022 0.00006 0.00010 -0.00037 -0.00032 -0.00050 -0.00076 -0.00072 -0.00089 -0.00018 -0.00013 -0.00031 0.00026 0.00003 -0.00018 0.00044 0.00020 -0.00001 0.00010 -0.00014 -0.00035 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00004 0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00011 0.00011 0.00007 0.00005 -0.00016 -0.00018 -0.00005 -0.00004 0.00008 -0.00001 -0.00011 0.00012 -0.00004 -0.00010 0.00014 0.00000 0.00000 0.00001 0.00015 -0.00010 -0.00005 0.00001 0.00000 0.00000 0.00004 -0.00009 0.00005 0.00000 -0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00007 0.00008 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00008 -0.00005 0.00005 0.00005 -0.00014 -0.00013 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00029 0.00019 0.00023 0.00000 -0.00010 -0.00006 -0.00009 -0.00005 -0.00015 -0.00031 -0.00027 -0.00037 -0.00003 0.00001 -0.00009 0.00006 0.00003 0.00001 0.00014 0.00011 0.00009 -0.00002 -0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00036 0.00003 0.00003 0.00008 -0.00005 -0.00002 -0.00001 0.00008 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 -0.00004 0.00005 -0.00005 -0.00009 0.00002 -0.00010 0.00002 -0.00001 -0.00001 0.00029 0.00031 0.00031 0.00015 -0.00049 -0.00054 0.00000 -0.00001 0.00001 0.00007 0.00001 -0.00009 -0.00017 -0.00027 0.00029 0.00002 0.00008 0.00005 0.00030 -0.00028 -0.00017 0.00006 0.00008 0.00001 0.00021 -0.00056 0.00024 -0.00003 0.00014 -0.00002 0.00004 -0.00010 0.00007 0.00005 -0.00015 0.00010 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00016 0.00016 -0.00037 -0.00037 -0.00008 -0.00008 0.00048 0.00022 0.00030 0.00111 0.00085 0.00093 0.00022 -0.00004 0.00004 -0.00045 -0.00037 -0.00065 -0.00108 -0.00099 -0.00127 -0.00021 -0.00012 -0.00040 0.00033 0.00006 -0.00018 0.00058 0.00031 0.00007 0.00008 -0.00019 -0.00042 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 3.62391 3.61834 3.61833 3.61253 2.51727 2.63815 2.63568 2.69383 2.69058 2.08817 2.08988 2.08937 2.08936 2.08988 2.08817 2.08936 2.08894 2.08936 2.64267 2.07209 2.64538 2.07002 2.06158 2.06164 1.89986 1.89999 1.89983 1.91004 1.92691 1.92677 2.10689 2.10943 2.06686 2.12524 2.14423 2.01371 1.93777 1.93283 1.94097 1.88715 1.88194 1.88095 1.94104 1.93277 1.93781 1.88092 1.88193 1.88714 1.94713 1.92224 1.94729 1.87727 1.88985 1.87727 2.13111 2.11183 2.04024 2.13075 2.10828 2.04415 2.11172 1.99224 2.17923 2.11221 1.99278 2.17819 1.04091 -2.10051 -1.03997 2.10180 -3.14109 0.00069 1.08529 -3.10122 -1.01024 -3.12330 -1.02663 1.06436 -0.99911 1.09756 -3.09464 1.01142 3.10237 -1.08417 -1.06310 1.02785 3.12450 3.09583 -1.09641 1.00024 1.05880 -3.14103 -1.05756 -3.13997 -1.05660 1.02686 -1.02571 1.05765 3.14112 3.14157 0.00001 -0.00002 -3.14157 -3.14158 0.00003 0.00000 -3.14158 -3.14144 0.00011 -0.00001 3.14153 3.14142 -0.00019 0.00000 3.14157 0.00002 3.14157 -3.14152 0.00002 0.00001 3.14159 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.002550 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.176568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 4 5 6 7 3 10 11 8 9 12 13 14 15 16 17 18 19 20 10 21 11 22 23 24 1.9179 1.9147 1.9147 1.9116 1.3321 1.3961 1.3948 1.4255 1.4238 1.105 1.1059 1.1057 1.1057 1.1059 1.105 1.1057 1.1054 1.1057 1.3985 1.0965 1.3999 1.0954 1.0909 1.091 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 6 2 2 10 1 1 8 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 4 4 10 4 4 11 3 3 8 3 3 9 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 7 6 7 7 10 11 11 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 8 23 23 9 24 24 108.8371 108.8438 108.8346 109.4287 110.4319 110.427 120.7162 120.8618 118.422 121.7632 122.8549 115.3819 111.0354 110.7581 111.1932 108.1246 107.8225 107.7675 111.1959 110.7556 111.0381 107.7655 107.8217 108.1243 111.5501 110.1685 111.5573 107.5613 108.2721 107.5609 122.1017 121.0051 116.8931 122.0803 120.8041 117.1156 120.9929 114.1441 124.863 121.0212 114.1757 124.8031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 11 11 2 2 10 10 1 1 9 9 1 1 8 8 4 4 21 21 4 4 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 9 8 9 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 23 8 23 9 24 9 24 10 21 10 21 11 22 11 22 3 23 3 23 3 24 3 59.6304 -120.3594 -59.565 120.4452 -179.9663 0.0439 62.155 -177.6995 -57.8995 -179.0156 -58.8701 60.93 -57.2576 62.8878 -177.3121 57.9759 177.7736 -62.0812 -60.8494 58.9483 179.0935 177.3897 -62.8126 57.3326 60.6459 -179.9709 -60.5836 -179.9399 -60.5567 58.8306 -58.7735 60.6097 179.997 180.0001 0.0025 -0.002 -179.9996 -180.0008 -0.0003 0.0013 -179.9982 -179.9907 0.0064 -0.0002 179.9969 179.9899 -0.0112 -0.0005 179.9984 0.0015 179.9988 -179.9958 0.0016 -0.0001 179.9994 -179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.17719999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:24SiO1NC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s1;s4;s4;s3s8;s3s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.925100 0.000000 4.651600 1.273500 0.000000 1.901000 4.024100 2.750600 0.000000 1.879150 6.769577 5.551121 3.074609 0.000000 1.879315 6.771635 5.552661 3.075632 3.069945 0.000000 1.876171 6.834858 5.613156 3.119082 3.060030 3.058651 0.000000 2.828229 3.574658 2.413924 1.372080 3.535032 3.530415 4.384069 0.000000 2.828320 3.574698 2.414037 1.372128 4.096070 4.102398 3.287093 2.407800 0.000000 4.125572 2.305906 1.381549 2.369781 4.819715 4.817039 5.485701 1.390966 2.768934 0.000000 4.125706 2.305838 1.381620 2.369854 5.240604 5.246001 4.666223 2.768912 1.391067 2.380600 0.000000 2.485826 6.645452 5.484374 3.273885 1.094132 4.022855 3.283575 3.805990 4.044785 4.918607 5.103707 0.000000 2.483307 7.837229 6.604891 4.030723 1.094078 3.287430 3.246286 4.550623 5.003252 5.872289 6.225819 1.772851 0.000000 2.488753 6.658881 5.497290 3.284028 1.094041 3.268398 4.015856 3.297237 4.488196 4.545222 5.461471 1.773946 1.772083 0.000000 2.488909 6.662052 5.499871 3.285701 3.267787 1.094033 4.014788 3.293055 4.494806 4.543311 5.467640 4.269206 3.578543 3.089148 0.000000 2.483451 7.839013 6.606185 4.031508 3.288099 1.094044 3.244376 4.547248 5.008251 5.870255 6.230217 4.292900 3.131140 3.580409 1.771981 0.000000 2.485922 6.647715 5.485824 3.274663 4.022735 1.094042 3.282133 3.798062 4.054421 4.913257 5.111764 4.881475 4.292546 4.269256 1.773863 1.772790 0.000000 2.487662 6.744362 5.578076 3.338525 4.017679 3.269007 1.094058 4.638295 3.237220 5.608655 4.532968 4.287721 4.254500 4.881582 4.282700 3.540004 3.116757 0.000000 2.478810 7.893356 6.656622 4.063610 3.260504 3.257117 1.094266 5.234389 4.367548 6.427734 5.752164 3.587032 3.067932 4.256870 4.253944 3.063665 3.583036 1.769871 0.000000 2.487673 6.746475 5.580337 3.340166 3.268988 4.016676 1.094129 4.642434 3.235593 5.612650 4.532650 3.116854 3.539743 4.282730 4.881023 4.252142 4.287273 1.775727 1.769838 0.000000 2.971272 4.442555 3.386420 2.163001 3.316685 3.306674 4.762334 1.085618 3.401861 2.139596 3.854184 3.784096 4.250166 2.785566 2.774154 4.242763 3.768974 5.133482 5.448907 5.138745 0.000000 2.981898 4.435593 3.381314 2.168214 4.331237 4.341003 2.766570 3.404686 1.084585 3.852889 2.132377 4.213311 5.091498 4.946539 4.955825 5.099485 4.229060 2.572753 3.853869 2.566270 4.321314 0.000000 5.013815 2.487659 2.082646 3.377712 5.523229 5.518392 6.492926 2.186032 3.846962 1.080242 3.327730 5.649224 6.563675 5.065714 5.061327 6.559856 5.640418 6.639940 7.394943 6.644862 2.520792 4.929951 0.000000 5.014013 2.487439 2.082629 3.377781 6.156894 6.164335 5.255066 3.846881 2.186146 3.327643 1.080190 5.929232 7.110413 6.456638 6.464755 7.116633 5.940870 5.001939 6.348372 5.000075 4.931397 2.510653 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-0.04484 0.01852 -0.00002 -0.00006 -0.00027 -0.00020 -0.00026 -0.00004 -0.00051 -0.00007 0.00002 0.00003 0.00003 -0.00024 -0.00001 0.00016 0.00000 0.01353 -0.02644 -0.01347 -0.06853 -0.00373 -0.02780 -0.00021 -0.04510 -0.09247 -0.09181 0.07206 -0.14479 0.00009 -0.07586 -0.13726 0.01921 -0.00020 0.01824 0.05358 0.00112 -0.07788 0.12178 -0.00088 0.00000 0.00554 -0.00031 0.05194 -0.00001 0.00028 0.00002 0.00000 0.00002 0.02256 -0.00006 0.01169 0.04493 -0.00023 0.05794 0.02196 -0.00181 -0.00125 0.01454 -0.09198 -0.05755 -0.02780 -0.03875 0.06051 0.00096 -0.05313 0.00036 -0.04646 0.00847 -0.00636 -0.03375 0.00053 0.03641 0.00238 -0.00148 0.13079 0.00009 -0.03525 -0.04484 -0.00560 -0.05615 0.00092 0.08413 -0.05872 0.06444 -0.08237 0.00049 -0.00073 -0.01551 0.07308 -0.00072 -0.12607 0.00025 -0.00250 -0.07630 0.04174 0.00099 -0.04213 0.02426 -0.00003 0.02594 0.02057 0.11858 -0.00359 0.05694 0.06053 -0.02745 0.03205 -0.05190 -0.18901 0.23273 -0.00075 0.03355 0.15486 0.02920 -0.31631 0.01246 0.41039 0.01592 -0.14785 -0.01495 -0.08039 0.74312 -0.14051 -0.00931 0.16400 -0.39625 -0.85831 0.56949 -0.55297 -0.09149 -0.00013 0.00540 -0.01162 0.01747 0.02580 -0.01277 -0.00903 -0.00546 0.00001 -0.00268 0.01146 -0.00654 0.01741 0.00212 0.00332 -0.00004 0.00056 0.00178 0.00194 0.00244 -0.00109 0.00228 -0.00003 -0.00084 -0.00039 -0.00045 -0.00061 -0.00186 0.00131 -0.00001 -0.01492 -0.00980 0.00684 0.00918 -0.00155 0.00580 0.00003 0.00676 0.00119 -0.03682 0.02171 -0.06946 0.00003 -0.03816 -0.10067 0.01327 -0.00017 0.02375 0.06186 0.00089 -0.05856 0.08408 -0.00053 0.00001 -0.01542 -0.00060 0.04888 -0.00003 -0.00400 0.00009 -0.00004 0.00000 0.14963 -0.00141 -0.06440 0.14517 0.00017 0.47309 0.22009 -0.26403 -0.01866 0.39024 -0.62027 -0.23241 -0.07679 -0.09924 0.35405 0.00602 -0.23196 0.00226 -0.10097 0.06425 -0.04312 -0.39407 -0.00284 0.15599 0.00603 0.07474 1.21140 0.00954 -0.26536 -0.06879 -0.00731 -2.08124 0.00124 0.33050 -0.63248 0.87773 -1.54402 0.01231 -0.01212 -0.60402 1.72015 -0.00247 -1.19641 0.00851 -0.96749 -0.57784 1.07323 0.00980 0.15064 0.90979 -0.00299 1.47103 -0.28781 2.25306 -0.00965 0.16500 -1.02131 0.08008 -0.32033 0.49438 1.49658 -1.49987 0.00314 -0.24616 -1.27125 -0.49724 0.25067 -0.04537 -1.44802 -0.03450 0.32192 0.04133 0.38729 -1.80084 0.15386 0.00478 -0.34629 0.53206 2.26208 -2.10435 2.28660 0.05043 0.00146 0.20399 0.00263 0.04424 -0.09937 0.07261 0.08233 0.07163 0.00023 0.04837 -0.08258 0.00305 -0.11115 -0.04397 0.00698 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74952 1.22059 0.89593 1.08509 0.80402 0.24963 1.97456 1.97580 1.97628 0.01046 0.00967 0.00965 0.43557 0.45022 0.45060 0.10782 0.15640 0.15240 1.13262 0.85905 0.97061 0.96470 0.84378 1.36138 1.12976 0.18479 0.47631 0.41763 1.15936 0.83082 0.87646 0.59314 0.97623 1.04662 1.01773 -0.00462 0.08000 0.34620 1.17424 0.81408 0.72755 0.56371 0.98301 0.91278 0.76854 0.10226 -0.17365 0.23342 1.17412 0.81441 0.70542 0.81649 0.91599 0.92093 0.94094 0.22838 0.23756 0.25951 1.17412 0.81441 0.70541 0.81648 0.91600 0.92127 0.94061 0.22858 0.23787 0.25914 1.17411 0.81441 0.70462 0.82384 0.91831 0.95191 0.91274 0.26092 0.27187 0.21973 1.17432 0.81398 0.75293 0.53055 0.92386 0.96347 0.76083 -0.01965 0.14437 0.22549 1.17433 0.81398 0.75357 0.53393 0.92372 0.96562 0.75762 -0.03167 0.14212 0.23508 1.17431 0.81414 0.76174 0.46475 0.93836 0.85995 0.82012 0.10432 0.11159 0.21712 1.17431 0.81413 0.76166 0.46254 0.93930 0.85886 0.82018 0.10396 0.11237 0.21678 0.50673 0.24873 0.50679 0.25432 0.50817 0.25524 0.50820 0.25547 0.50680 0.25427 0.50676 0.24866 0.50739 0.25185 0.50629 0.24413 0.50740 0.25213 0.51855 0.23994 0.51882 0.22712 0.51428 0.20299 0.51437 0.20277 -4.3439 -0.0594 -0.0002 4.3443 -90.4493 -66.3936 -76.1820 0.2673 0.0026 0.0019 -12.7743 11.2813 1.4930 0.2673 0.0026 0.0019 -15.6685 3.4896 0.0812 40.9458 -0.7098 0.0179 29.7656 -4.2907 -0.0676 0.0088 -2745.9743 -538.7594 -340.8557 2.6565 0.0197 -10.4384 0.0133 -0.1735 0.0173 -489.6701 -476.6756 -160.2690 -0.0071 0.1810 10.8535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.17719999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:24SiO1NC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s1;s4;s4;s3s8;s3s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.124847 0.000000 4.792748 1.332112 0.000000 1.917885 4.207028 2.874916 0.000000 1.914729 6.976666 5.701781 3.117025 0.000000 1.914721 6.977106 5.702178 3.117147 3.125912 0.000000 1.911628 6.991420 5.713209 3.114454 3.142618 3.142518 0.000000 2.930626 3.649058 2.432166 1.425476 3.651455 3.651024 4.463397 0.000000 2.944179 3.650758 2.432621 1.423767 4.225131 4.225910 3.363811 2.408116 0.000000 4.245861 2.371356 1.396059 2.471145 4.948260 4.948119 5.578233 1.398489 2.780823 0.000000 4.256111 2.371921 1.394751 2.470646 5.384561 5.385339 4.749500 2.780171 1.399929 2.397468 0.000000 2.531045 6.887682 5.668825 3.346373 1.105021 4.091543 3.338692 3.947150 4.193707 5.081667 5.275441 0.000000 2.527896 8.057475 6.768931 4.083694 1.105920 3.326251 3.381533 4.671068 5.162319 6.004945 6.393857 1.790100 0.000000 2.533649 6.824209 5.610108 3.312900 1.105668 3.350340 4.105126 3.391376 4.580756 4.641907 5.567379 1.786471 1.786571 0.000000 2.533675 6.825747 5.611549 3.313732 3.349696 1.105663 4.105094 3.391695 4.582330 4.642691 5.569137 4.367336 3.641196 3.199106 0.000000 2.527854 8.057896 6.769298 4.083792 3.326866 1.105920 3.380734 4.671065 5.162684 6.005104 6.394309 4.340349 3.148820 3.643087 1.786544 0.000000 2.531073 6.887378 5.668500 3.345925 4.091576 1.105021 3.339220 3.945517 4.194470 5.080355 5.276011 4.964884 4.340198 4.367569 1.786458 1.790098 0.000000 2.535654 6.889399 5.668375 3.338836 4.109083 3.358603 1.105665 4.709095 3.304782 5.693150 4.606135 4.360059 4.391759 4.978839 4.365201 3.692701 3.180150 0.000000 2.516610 8.068323 6.775978 4.076482 3.351748 3.352076 1.105392 5.344217 4.458557 6.545741 5.849448 3.633464 3.217851 4.373111 4.373113 3.217426 3.634923 1.783794 0.000000 2.535754 6.888526 5.667567 3.338420 3.359307 4.109064 1.105668 4.709045 3.303508 5.692839 4.604886 3.180250 3.694555 4.365461 4.978910 4.391372 4.360303 1.792087 1.783791 0.000000 3.078404 4.501961 3.399804 2.201035 3.437231 3.436153 4.870170 1.096494 3.423284 2.131971 3.875175 3.924470 4.368673 2.890874 2.890130 4.368451 3.921911 5.233075 5.594509 5.233424 0.000000 3.098561 4.505247 3.400578 2.196440 4.470175 4.471265 2.845352 3.421288 1.095397 3.874895 2.134847 4.361064 5.273896 5.052026 5.053749 5.274317 4.362683 2.639236 3.941417 2.637252 4.364801 0.000000 5.141986 2.527157 2.094061 3.485336 5.658216 5.657853 6.598858 2.211369 3.868959 1.090949 3.349431 5.820640 6.697538 5.170770 5.171267 6.697650 5.818879 6.737578 7.529130 6.737428 2.519428 4.961490 0.000000 5.156158 2.529225 2.093301 3.484374 6.314684 6.315692 5.348071 3.868381 2.212120 3.349958 1.090981 6.113554 7.298107 6.574064 6.576069 7.298655 6.114608 5.084447 6.451154 5.082894 4.961772 2.523126 4.183684 0.000000 1.9859556 0.4928900 0.4535915 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4386 LenP2D= 14687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -730.934265265928 -731.064572494499 -0.130307228571 -731.104505261188 -0.039932766688 -727.794588058333 3.309917202855 -731.024865100089 -3.230277041756 -731.289659521956 -0.264794421867 -731.319496419595 -0.029836897639 -731.325736267875 -0.006239848280 -731.326229863716 -0.000493595840 -731.326231753564 -0.000001889849 -731.326233145606 -0.000001392042 -731.326323483062 -0.000090337456 -731.326323698361 -0.000000215298 -731.326323518156 0.000000180204 -731.326323755225 -0.000000237068 -731.326323785986 -0.000000030762 -731.326323786873 -0.000000000887 -731.326323787059 -0.000000000186 -731.326323787060 -0.000000000001 -731.326323787 19 7.290618139174e+02 -3.095746936664e+03 9.466112362589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70901000e+00 -2.33738528e-02 -8.38745424e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000441205 0.002090443 0.000091105 0.061524298 0.000302506 0.000022629 -0.036409947 -0.000996458 -0.000099816 -0.072143618 -0.004105422 0.000040207 -0.000381537 0.001492398 -0.002285131 -0.000279805 0.001583203 0.002166808 0.002386915 -0.003855209 -0.000089509 0.029103533 0.016722273 -0.000011555 0.030902637 -0.016816560 0.000009711 -0.005576462 0.015393143 0.000049285 -0.004154323 -0.014002375 0.000011159 0.001936552 -0.002165919 -0.006535885 -0.007508525 0.000970450 -0.001018921 0.001673062 0.007246164 -0.001790832 0.001647494 0.007282424 0.001730514 -0.007522641 0.000958338 0.000983266 0.001950575 -0.002125146 0.006607807 0.001182058 -0.005301798 0.005776669 -0.006624790 -0.000039427 0.000008105 0.001144979 -0.005387029 -0.005685855 -0.002224212 0.005441803 0.000013223 -0.003502039 -0.004667536 0.000010785 0.006609644 0.004644970 -0.000003705 0.006707355 -0.004665235 -0.000000064 0.072143618 0.013907767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.341197452461 -731.341214433427 -0.000016980966 -731.341213842879 0.000000590548 -731.341214532177 -0.000000689298 -731.341214546910 -0.000000014733 -731.341214547109 -0.000000000198 -731.341214547484 -0.000000000376 -731.341214547519 -0.000000000034 -731.341214547514 0.000000000005 -731.341214548 9 7.282019351326e+02 -3.065729332504e+03 9.321242798592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.448585 -18.738456 -14.130523 -9.950505 -9.949934 -9.932936 -9.931910 -9.914220 -9.882125 -9.879500 -9.879497 -5.069715 -3.480554 -3.479882 -3.479677 -1.001214 -0.820111 -0.720281 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2.048092 1.616612 2.311534 2.177794 2.315922 2.717402 2.871731 2.536947 2.355631 2.143753 2.030087 2.315017 2.555823 2.548148 2.388179 2.721022 2.858280 2.667117 2.915986 2.716387 2.976200 2.872700 2.967737 3.042875 2.662414 2.670483 2.561369 2.574626 2.675844 2.596239 2.683346 2.608718 2.697957 2.580456 2.924838 2.901989 2.781737 3.479134 5.041232 9.672930 9.708463 9.735715 22.165623 57.404046 57.405447 57.397547 57.391680 57.400316 57.394534 57.398962 57.384859 80.071513 105.847774 369.857320 7.282019351326D+02 PT993.600S 2017-07-14T20:07:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Si O N C C C C C C C C H H H H H H H H H H H H H 1.285785 -0.340631 0.078052 -0.105949 -1.013746 -1.013907 -1.052464 -0.270148 -0.268307 -0.266382 -0.264103 0.244531 0.238884 0.236587 0.236330 0.238930 0.244580 0.240762 0.249580 0.240468 0.241512 0.254055 0.282724 0.282858 0.00000 -9.93294 -9.93191 -9.91422 -9.88212 -9.87950 -9.87950 -5.06972 -3.48055 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22.33813 22.48708 22.56757 22.59227 22.59228 22.60901 22.66794 22.71512 31.38281 41.53541 142.96124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.44858 -18.73846 -14.13052 -9.95051 -9.94993 -9.93294 -9.93191 -9.91422 -9.88212 -9.87950 -9.87950 -5.06972 -3.48055 -3.47988 -3.47968 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-0.00010 0.00001 0.00003 0.00003 -0.00025 -0.00002 0.00015 0.00000 0.01577 -0.02666 -0.01727 -0.06857 -0.00430 -0.01454 0.00000 -0.05408 -0.08606 -0.10834 0.06576 -0.12121 -0.09637 0.00001 -0.15853 0.01230 -0.00002 0.01781 0.04438 0.00003 -0.01744 0.00014 -0.12417 0.00001 0.04469 -0.02220 0.00001 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00010 0.02184 0.02876 0.04115 -0.00001 0.06806 0.00992 -0.02778 0.05012 -0.00009 0.01923 -0.10264 0.00086 -0.01725 0.02928 -0.07279 0.00024 0.00009 -0.04487 0.00014 0.00576 -0.05241 -0.00007 -0.00655 -0.04209 -0.00002 0.13216 -0.01036 0.00010 -0.04941 -0.00031 0.06299 0.05181 0.00017 -0.04620 -0.09914 -0.08185 0.00005 0.00023 -0.03521 0.01315 -0.00013 0.11446 0.05742 -0.00006 0.05506 -0.08961 0.00014 -0.03720 -0.03903 -0.01585 0.04160 -0.00006 0.13567 0.07948 0.00017 0.00321 -0.03663 -0.00039 -0.07221 -0.23021 -0.00111 0.18163 -0.08304 0.06844 0.02360 -0.31188 -0.00112 0.41507 -0.00128 0.00366 -0.09001 0.06305 0.74176 -0.01547 -0.14743 0.25354 -0.51646 -0.74713 0.60115 -0.53022 -0.10060 -0.00001 0.00584 -0.00918 0.01858 0.02719 -0.01285 0.00627 -0.00017 -0.00443 -0.00317 0.01199 -0.00683 0.01675 0.00212 0.00346 -0.00001 0.00056 0.00168 0.00198 0.00235 -0.00101 0.00274 -0.00010 -0.00074 -0.00051 -0.00044 -0.00025 -0.00147 0.00174 0.00000 -0.01399 -0.00642 0.00839 0.00971 -0.00108 0.00118 0.00000 0.00368 -0.00039 -0.04577 0.01760 -0.06016 -0.05183 0.00001 -0.12077 0.01239 -0.00003 0.02597 0.05548 0.00003 -0.01574 0.00011 -0.09270 0.00001 0.03399 -0.03544 0.00001 0.00000 -0.00381 0.00000 -0.00001 -0.00001 0.00086 0.18758 0.00645 0.18452 0.00009 0.49184 -0.01916 -0.26346 0.08744 -0.00145 0.44825 -0.69057 0.13734 -0.02458 0.22298 -0.28461 0.00047 -0.00008 -0.09695 0.00009 0.01321 -0.50391 -0.00141 -0.18624 -0.15739 -0.00042 1.23975 -0.00287 0.00179 0.04582 -0.00333 1.77031 -0.33525 0.00084 0.11217 -1.45476 -0.69434 0.00151 0.00917 -1.10841 0.37349 -0.00082 0.98401 1.92356 -0.00135 0.99275 -0.64771 0.00144 -0.80405 -1.72622 0.10563 -0.37126 0.00079 2.11870 0.02158 0.00024 -0.68744 0.12947 -0.41455 0.51741 1.91867 0.00520 -0.85031 0.54523 -1.02987 -0.60080 0.19445 0.00363 -1.54927 0.00381 -0.00897 0.20541 -0.31425 -1.84742 0.02197 0.19549 -0.57052 0.93555 1.95004 -2.24141 2.20585 0.03495 0.00018 0.20080 -0.03499 0.01813 -0.11303 0.08065 -0.06488 0.00269 0.06929 0.06046 -0.09323 0.01481 -0.10390 -0.04649 0.00171 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74952 1.22059 0.89593 1.08539 0.80566 0.27823 1.97346 1.97528 1.97557 0.01099 0.00992 0.00998 0.42559 0.44775 0.44608 0.10376 0.15348 0.15273 1.13275 0.85896 0.97846 0.97095 0.79626 1.35740 1.13293 0.19301 0.49484 0.43422 1.15945 0.83080 0.87235 0.63845 0.96213 1.03214 1.00697 0.01736 0.07319 0.35336 1.17439 0.81411 0.73024 0.62466 0.95989 0.88335 0.75042 0.08073 -0.13832 0.24151 1.17418 0.81445 0.70414 0.82723 0.90869 0.91270 0.92647 0.23057 0.24120 0.26180 1.17418 0.81445 0.70415 0.82723 0.90870 0.91286 0.92632 0.23061 0.24147 0.26150 1.17416 0.81445 0.70329 0.83285 0.91112 0.93464 0.90717 0.25837 0.27626 0.22502 1.17440 0.81402 0.75375 0.55130 0.91218 0.94899 0.75071 -0.02646 0.14872 0.23836 1.17440 0.81403 0.75424 0.55498 0.91205 0.95132 0.74809 -0.04275 0.14955 0.24592 1.17436 0.81417 0.76319 0.47476 0.92795 0.85476 0.81491 0.09512 0.10017 0.21817 1.17436 0.81417 0.76277 0.47328 0.92844 0.85425 0.81552 0.09496 0.10001 0.21801 0.50270 0.25442 0.50251 0.26154 0.50360 0.26032 0.50361 0.26035 0.50251 0.26153 0.50270 0.25442 0.50300 0.25774 0.50259 0.25251 0.50300 0.25778 0.51447 0.25752 0.51476 0.24513 0.50868 0.21282 0.50867 0.21290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Si O N C C C C C C C C H H H H H H H H H H H H H 1.280093 -0.349755 0.053799 -0.120983 -1.001442 -1.001458 -1.037324 -0.265963 -0.261854 -0.237565 -0.235766 0.242873 0.235951 0.236073 0.236044 0.235960 0.242877 0.239256 0.244904 0.239215 0.228013 0.240116 0.278505 0.278432 0.00000 -1.89211475e+00 -6.78852467e-03 -1.27526463e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8093 -0.0173 -0.0003 4.8093 -91.1279 -66.2887 -76.4466 0.1464 -0.0021 -0.0341 -13.1735 11.6657 1.5078 0.1464 -0.0021 -0.0341 -27.1867 3.2154 0.0541 40.8619 -0.1744 -0.0072 27.8522 -3.7116 -0.0395 -0.0433 -2912.5041 -556.3315 -349.3890 5.0433 -0.1666 -4.5245 0.2162 -0.2668 0.4932 -509.3662 -499.9352 -164.4840 0.0296 0.0690 11.2691 0 -731.3412145 3.173E-9 2.031E-5 -9.794195,8.6731734,1.1210217,0.1088358,-0.0015723,-0.0253625 C01 [X(C8H13N1O1Si1)] -1.8921147 -0.0067885 -0.0001275 @ 0.000082044 0.000030368 -0.000001051 0.000031281 0.000005321 -0.000001593 -0.000073911 0.000003130 0.000005255 -0.000067931 -0.000004148 -0.000001032 -0.000009600 0.000007337 -0.000017164 -0.000008761 0.000007138 0.000017849 0.000019745 -0.000033772 -0.000000428 0.000050850 0.000017417 -0.000000612 0.000049914 -0.000011088 -0.000000081 0.000003056 -0.000015186 -0.000000935 0.000004361 0.000022019 -0.000001655 -0.000000160 -0.000009210 0.000009088 0.000000733 -0.000011572 0.000011137 -0.000009530 -0.000007221 -0.000006059 -0.000008936 -0.000008409 0.000007793 0.000000223 -0.000011303 -0.000011952 -0.000001865 -0.000011232 -0.000009106 -0.000009391 0.000002472 -0.000004402 -0.000006634 0.000015899 -0.000000789 -0.000008982 0.000001488 0.000004998 -0.000011460 -0.000001823 0.000000550 -0.000009055 0.000004769 -0.000000161 -0.000010193 0.000003606 0.000000471 -0.000005798 0.000004000 -0.000000118 154.17719999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:24SiO1NC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s1;s4;s4;s3s8;s3s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000141444 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.17719999999997 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:24SiO1NC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s1;s4;s4;s3s8;s3s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22285.inp" -scrdir="/scratch/" chk=000141444-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 000141444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000084 0.000020 0.003785 0.001211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.529627e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.0618981228 144 328 144 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.17719999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:24SiO1NC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s1;s4;s4;s3s8;s3s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.124847 0.000000 4.792747 1.332113 0.000000 1.917885 4.207028 2.874916 0.000000 1.914730 6.976667 5.701782 3.117025 0.000000 1.914721 6.977106 5.702177 3.117147 3.125912 0.000000 1.911628 6.991420 5.713209 3.114454 3.142619 3.142517 0.000000 2.930626 3.649059 2.432165 1.425476 3.651455 3.651023 4.463397 0.000000 2.944178 3.650759 2.432622 1.423767 4.225131 4.225909 3.363811 2.408116 0.000000 4.245861 2.371357 1.396059 2.471145 4.948261 4.948119 5.578233 1.398489 2.780823 0.000000 4.256111 2.371921 1.394751 2.470646 5.384561 5.385339 4.749501 2.780171 1.399929 2.397468 0.000000 2.531044 6.887682 5.668825 3.346372 1.105021 4.091542 3.338692 3.947150 4.193706 5.081667 5.275441 0.000000 2.527896 8.057475 6.768931 4.083694 1.105919 3.326251 3.381533 4.671068 5.162319 6.004945 6.393858 1.790100 0.000000 2.533649 6.824210 5.610108 3.312900 1.105669 3.350340 4.105126 3.391376 4.580756 4.641908 5.567379 1.786470 1.786571 0.000000 2.533675 6.825747 5.611549 3.313732 3.349696 1.105664 4.105093 3.391694 4.582330 4.642691 5.569137 4.367336 3.641196 3.199106 0.000000 2.527855 8.057897 6.769298 4.083792 3.326866 1.105920 3.380734 4.671065 5.162683 6.005104 6.394309 4.340349 3.148819 3.643087 1.786545 0.000000 2.531074 6.887379 5.668500 3.345925 4.091577 1.105021 3.339220 3.945517 4.194470 5.080355 5.276011 4.964884 4.340198 4.367569 1.786458 1.790098 0.000000 2.535654 6.889400 5.668375 3.338837 4.109082 3.358602 1.105664 4.709095 3.304782 5.693150 4.606135 4.360058 4.391759 4.978839 4.365201 3.692700 3.180150 0.000000 2.516610 8.068323 6.775977 4.076482 3.351748 3.352075 1.105392 5.344217 4.458556 6.545740 5.849449 3.633464 3.217851 4.373110 4.373113 3.217425 3.634923 1.783793 0.000000 2.535753 6.888526 5.667567 3.338420 3.359307 4.109064 1.105668 4.709045 3.303507 5.692839 4.604886 3.180250 3.694555 4.365461 4.978910 4.391371 4.360302 1.792087 1.783791 0.000000 3.078404 4.501962 3.399803 2.201035 3.437232 3.436153 4.870170 1.096494 3.423284 2.131971 3.875176 3.924470 4.368673 2.890875 2.890129 4.368451 3.921911 5.233075 5.594509 5.233424 0.000000 3.098561 4.505247 3.400578 2.196440 4.470175 4.471264 2.845352 3.421288 1.095396 3.874895 2.134847 4.361064 5.273896 5.052025 5.053749 5.274317 4.362683 2.639236 3.941417 2.637252 4.364801 0.000000 5.141986 2.527157 2.094060 3.485336 5.658217 5.657853 6.598858 2.211369 3.868959 1.090949 3.349431 5.820640 6.697538 5.170770 5.171267 6.697650 5.818879 6.737578 7.529130 6.737428 2.519428 4.961490 0.000000 5.156158 2.529225 2.093301 3.484374 6.314684 6.315691 5.348071 3.868382 2.212120 3.349958 1.090981 6.113554 7.298107 6.574064 6.576069 7.298655 6.114608 5.084447 6.451154 5.082893 4.961772 2.523125 4.183684 0.000000 C8H13NOSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.17719999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:24SiO1NC3CCCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s1;s4;s4;s3s8;s3s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9859557 0.4928900 0.4535915 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= 4656 NPrTT= 22847 LenC2= 4386 LenP2D= 14687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -730.968597435976 -731.075635676017 -0.107038240041 -731.037772589580 0.037863086437 -727.892545962183 3.145226627397 -727.892680988422 -0.000135026239 -728.454902281064 -0.562221292642 -729.215442376514 -0.760540095450 -722.222991857921 6.992450518593 -730.798554076507 -8.575562218587 -730.985739602967 -0.187185526460 -731.071288569989 -0.085548967022 -731.269181855942 -0.197893285952 -731.314221487484 -0.045039631543 -731.337700368956 -0.023478881471 -731.341017369829 -0.003317000873 -731.341184358005 -0.000166988177 -731.341216014206 -0.000031656201 -731.341216331463 -0.000000317257 -731.341216435349 -0.000000103886 -731.341216441947 -0.000000006598 -731.341216442761 -0.000000000813 -731.341216442809 -0.000000000049 -731.341216442824 -0.000000000015 -731.341216443 23 7.282019257270e+02 -3.065729309946e+03 9.321242696531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033387. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 6.44D+02 2.23D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 6.46D+02 8.99D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 5.75D+00 3.08D-01. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.84D-03 6.68D-03. 43 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 4.73D-07 1.24D-04. 6 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 1.29D-10 1.62D-06. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 5.28D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.55D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.828 1.088 117.820 0.001 0.001 80.919 409.106 1.984 224.518 0.008 0.004 123.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878.200S 2017-07-14T20:11:02.000+02:00 -65.44858 -18.73846 -14.13052 -9.95051 -9.94993 -9.93294 -9.93191 -9.91422 -9.88212 -9.87950 -9.87950 -5.06972 -3.48055 -3.47988 -3.47968 -1.00121 -0.82011 -0.72028 -0.71834 -0.65199 -0.62172 -0.61783 -0.60331 -0.57352 -0.48079 -0.46108 -0.43834 -0.42052 -0.41480 -0.40507 -0.38467 -0.37153 -0.36786 -0.36407 -0.35392 -0.35331 -0.34557 -0.33977 -0.30699 -0.27817 -0.27513 -0.27040 -0.25698 -0.19299 -0.18513 -0.07917 -0.06243 0.04447 0.04639 0.05367 0.06110 0.08145 0.09884 0.10590 0.11156 0.11989 0.12803 0.13037 0.13867 0.15220 0.15877 0.17305 0.17650 0.17903 0.18304 0.18690 0.19814 0.19952 0.22630 0.24556 0.25001 0.25048 0.25490 0.27209 0.27632 0.27962 0.30400 0.31233 0.31458 0.32838 0.33762 0.34916 0.36576 0.36838 0.37379 0.39437 0.39659 0.41269 0.43000 0.44994 0.45797 0.48828 0.49734 0.51401 0.53332 0.56932 0.57597 0.59917 0.60627 0.61121 0.67110 0.71676 0.72258 0.80601 0.82123 0.85062 0.86511 0.88474 0.89527 0.90123 0.94014 0.94480 0.95548 0.99197 1.03144 1.03679 1.08554 1.09161 1.09576 1.10182 1.12301 1.14130 1.14163 1.16202 1.25015 1.29576 1.37980 1.44286 1.65096 4.99443 5.04035 5.06560 5.60427 22.33813 22.48708 22.56757 22.59227 22.59228 22.60901 22.66794 22.71512 31.38281 41.53541 142.96124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Si O N C C C C C C C C H H H H H H H H H H H H H 1.280078 -0.349755 0.053798 -0.120989 -1.001438 -1.001456 -1.037320 -0.265972 -0.261837 -0.237562 -0.235767 0.242872 0.235950 0.236072 0.236044 0.235961 0.242878 0.239257 0.244904 0.239215 0.228015 0.240114 0.278505 0.278432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si O N C C C C C C C C 1.280078 -0.349755 0.053798 -0.120989 -0.286543 -0.286572 -0.313945 -0.037957 -0.021723 0.040943 0.042665 0.00000 -1.89207670e+00 1.48857454e-02 -5.51769897e-05 1.78828036e+02 1.08755105e+00 1.17819759e+02 1.35054115e-03 1.12474992e-03 8.09187760e+01 -11.2585 -0.0013 -0.0013 0.0004 4.9249 14.7591 27.3565 70.2144 104.3531 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 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 27.1935 70.1501 104.3528 126.0592 142.7851 154.3804 155.8152 184.2216 190.5005 203.0009 281.3915 326.4890 340.9867 407.5687 454.1487 513.4920 581.1456 641.9208 647.6417 691.4067 699.1822 706.1674 739.9331 807.2001 808.9894 819.0854 820.2581 829.5954 903.0761 904.3866 915.8715 937.2761 953.9088 1018.8956 1081.2959 1106.2140 1184.2750 1249.8431 1269.3735 1293.1419 1294.4209 1302.5656 1309.2024 1421.0247 1441.2774 1444.5671 1445.2235 1448.0555 1453.4220 1457.6214 1461.9298 1497.6289 1609.1448 2981.0584 2981.3974 2982.3570 3082.2169 3083.3506 3084.5337 3085.0315 3089.3658 3089.7963 3130.6631 3146.4111 3203.6669 3207.6357 3.3528 4.3411 2.9567 1.0153 1.0706 1.0335 3.6573 2.7876 2.5586 2.7918 4.1196 5.2696 5.3955 2.8860 5.8890 2.6883 4.9367 5.0118 7.1494 3.3586 3.0565 3.3541 1.1679 1.3738 1.4068 5.9969 1.2903 1.5496 1.5066 1.5049 1.5397 1.3120 1.3541 3.4015 1.6379 3.3988 1.2235 4.7223 2.9527 1.3194 1.1999 1.3134 1.1913 3.1993 1.0547 1.2001 1.0543 1.4574 1.1521 1.0486 1.0484 5.7573 5.6790 1.0345 1.0342 1.0342 1.0983 1.0980 1.0987 1.0973 1.0986 1.0982 1.0906 1.0902 1.0943 1.0969 0.0015 0.0126 0.0190 0.0095 0.0129 0.0145 0.0523 0.0557 0.0547 0.0678 0.1922 0.3310 0.3696 0.2825 0.7156 0.4176 0.9823 1.2168 1.7668 0.9460 0.8804 0.9855 0.3768 0.5274 0.5424 2.3705 0.5115 0.6284 0.7240 0.7252 0.7609 0.6791 0.7260 2.0805 1.1283 2.4505 1.0110 4.3462 2.8032 1.2999 1.1845 1.3130 1.2031 3.8063 1.2908 1.4755 1.2974 1.8005 1.4339 1.3126 1.3201 7.6081 8.6638 5.4164 5.4162 5.4196 6.1474 6.1504 6.1589 6.1529 6.1774 6.1774 6.2980 6.3588 6.6174 6.6493 0.0334 1.5204 1.4843 0.0587 0.0816 0.0004 1.3605 1.0181 0.6384 0.0048 0.8070 12.1710 18.6880 0.1164 6.9520 24.3539 10.3210 0.7892 1.2339 13.1094 8.4109 0.4228 0.0344 16.7749 63.0675 4.7904 7.4636 25.2021 76.1446 67.7096 234.3030 2.5397 0.0000 16.2218 1.9460 84.6126 54.4464 77.8093 11.3417 28.9466 39.3912 26.3943 16.1874 10.5210 0.3864 15.3560 0.7042 29.7984 18.7774 11.0573 14.8844 2.8074 32.4787 16.6313 14.5715 10.0072 0.0001 6.8777 12.0863 47.3910 15.1080 24.9414 11.3094 6.7314 0.4500 0.1344 14 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.13 -0.08 0.02 0.13 -0.08 0.00 0.00 0.14 0.00 0.00 0.21 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 -0.19 -0.03 -0.21 -0.03 -0.02 -0.13 -0.10 -0.02 -0.13 -0.16 0.02 0.13 -0.16 0.02 0.13 -0.10 0.03 0.21 -0.03 -0.02 0.07 0.18 0.00 0.00 0.16 0.02 -0.07 0.18 0.00 0.00 0.37 0.00 0.00 -0.32 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 -0.04 0.00 0.00 0.28 0.00 0.00 0.07 0.00 0.00 -0.18 0.22 -0.02 0.04 -0.22 0.02 0.04 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 -0.05 0.37 -0.03 0.00 0.22 -0.01 0.21 0.23 -0.02 -0.03 -0.22 0.02 -0.03 -0.22 0.01 0.22 -0.37 0.03 0.00 -0.12 0.01 0.03 0.00 0.00 0.22 0.12 -0.01 0.03 0.00 0.00 -0.15 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.00 -0.02 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