Gaussian 09 GINC-KIMIK2034 CBGUSER 000028820 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.19919999999996 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29SiNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s4;s8;s9;s10s11;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17940.inp" -scrdir="/scratch/" chk=000028820.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 000028820 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 28 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 7 27 28 7 13 14 8 9 15 16 17 18 19 20 21 22 10 23 11 24 12 25 12 26 29 1.8761 1.9009 1.8792 1.8794 1.4593 1.0194 1.0194 1.5308 1.0968 1.0976 1.3767 1.3766 1.0941 1.0944 1.094 1.094 1.094 1.094 1.0958 1.0954 1.3948 1.0856 1.3949 1.0856 1.3949 1.0862 1.3949 1.0861 1.0861 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 7 7 27 1 1 1 7 7 13 1 1 8 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 3 3 21 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 3 3 3 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 12 12 12 4 5 6 5 6 6 27 28 28 7 13 14 13 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 29 29 111.3331 109.1473 109.0698 108.8492 108.8931 109.5279 109.6174 109.5859 105.9167 115.2013 108.811 107.3559 109.7799 109.1075 106.1849 118.6445 118.6703 122.6851 110.9779 110.2527 111.1217 108.1152 108.408 107.8531 110.6971 110.5399 110.6709 108.2565 108.3298 108.2589 110.2783 108.5535 108.7505 110.9553 111.1087 107.0906 118.662 122.9357 118.4011 118.6498 122.8871 118.462 119.9958 120.0292 119.9749 120.0039 120.0193 119.9768 120.0033 119.9944 120.0022 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 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 27 27 27 28 28 28 1 1 1 13 13 13 14 14 14 1 1 9 9 1 1 8 8 4 4 23 23 4 4 24 24 8 8 25 25 9 9 26 26 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 21 22 3 21 22 2 21 22 2 21 22 2 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 29 11 29 10 29 10 29 -62.5704 61.1688 175.6866 57.6122 -178.6486 -64.1308 177.2432 -59.0176 55.5002 150.355 -29.6217 29.9966 -149.9801 -89.3543 90.669 -67.9144 51.8488 171.377 53.7839 173.5472 -66.9247 172.7383 -67.4985 52.0297 -179.2204 -59.2749 60.6566 59.1019 179.0474 -61.0211 -59.8253 60.1202 -179.9483 57.8886 -63.8594 179.9535 -57.95 -179.698 64.1149 -178.2481 -57.9341 61.0899 58.5255 178.8395 -62.1365 -57.4553 62.8587 -178.1173 -179.9627 0.4419 0.013 -179.5824 179.9718 -0.4127 -0.0039 179.6117 -0.0127 -179.9079 179.6012 -0.2939 -0.0055 179.9007 -179.6383 0.2679 0.0037 -179.947 179.8989 -0.0518 0.0055 179.9562 -179.9007 0.0499 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|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-06 162 174 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5791 LenP2D= 19083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.89D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00120 0.00360 0.00847 0.00963 0.01052 0.01523 0.01791 0.02107 0.02155 0.02161 0.02168 0.02185 0.02261 0.02354 0.02366 0.03593 0.03851 0.05010 0.05234 0.05375 0.05498 0.05797 0.05901 0.05983 0.06027 0.06045 0.08874 0.10113 0.12470 0.13236 0.14340 0.15325 0.15501 0.15836 0.15962 0.15994 0.15998 0.16000 0.16001 0.16003 0.16033 0.16061 0.16226 0.16278 0.16325 0.19611 0.20403 0.20871 0.21140 0.21503 0.21827 0.22028 0.22262 0.23348 0.23537 0.28893 0.33973 0.34100 0.34173 0.34204 0.34342 0.34350 0.34352 0.34361 0.34459 0.34997 0.35223 0.35262 0.35293 0.35360 0.35739 0.36690 0.42457 0.43593 0.44431 0.45361 0.46396 0.47071 0.49389 0.50532 RFO step: Lambda=-1.09826431D-07. 1 2 3 0.00173583 0.00000167 0.00000000 0.00000115 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.64810 3.62847 3.61770 3.62088 2.79623 1.93939 1.93913 2.94243 2.09899 2.09924 2.68810 2.69079 2.08918 2.08961 2.08942 2.08888 2.08993 2.08954 2.09231 2.09140 2.67364 2.07330 2.67131 2.07600 2.67123 2.07180 2.67349 2.07183 2.07141 1.89940 1.92577 1.90131 1.91199 1.90492 1.92018 1.98112 1.97970 1.93867 2.00324 1.88932 1.89300 1.90447 1.91227 1.85579 2.12968 2.10088 2.05262 1.95167 1.92517 1.94036 1.87902 1.88575 1.87916 1.93570 1.93612 1.93874 1.88754 1.88075 1.88281 2.02096 1.87774 1.87962 1.91201 1.91028 1.85599 2.11794 2.09189 2.07336 2.11892 2.09236 2.07190 2.09581 2.09251 2.09486 2.09474 2.09359 2.09485 2.08635 2.09882 2.09802 -1.10929 1.02252 3.02918 0.98905 3.12086 -1.15566 3.09870 -1.05268 0.95398 2.03447 -1.10112 -0.07237 3.07522 -2.17578 0.97181 -1.04236 1.04810 3.13141 1.04839 3.13886 -1.06102 -3.14070 -1.05023 1.03307 -3.12851 -1.03053 1.06351 1.08293 -3.10228 -1.00824 -1.01545 1.08253 -3.10661 1.08983 -1.05503 -3.04928 -1.14453 2.99380 0.99955 3.10931 -1.04718 0.98148 0.98573 3.11243 -1.14209 -1.03955 1.08715 3.11581 -3.13549 0.00755 0.00026 -3.13988 3.13553 -0.00851 -0.00032 3.13882 0.00033 3.14121 3.14049 -0.00182 -0.00022 3.14093 -3.13938 0.00177 -0.00087 3.14097 3.14143 0.00009 0.00082 -3.14102 -3.14033 0.00101 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00009 -0.00008 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00016 -0.00003 0.00018 0.00009 0.00008 -0.00004 0.00002 -0.00001 -0.00011 0.00011 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00005 0.00000 -0.00010 0.00000 0.00001 0.00000 0.00000 0.00001 0.00023 -0.00024 0.00029 -0.00026 -0.00004 -0.00030 -0.00032 -0.00037 0.00012 -0.00024 0.00019 -0.00008 -0.00001 0.00000 0.00049 -0.00052 0.00004 0.00029 -0.00020 -0.00012 -0.00005 0.00002 0.00005 0.00016 -0.00017 -0.00004 0.00005 -0.00003 0.00004 -0.00014 0.00008 -0.00005 0.00002 0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00009 0.00015 -0.00006 -0.00003 0.00006 -0.00003 0.00002 0.00010 -0.00012 0.00004 -0.00005 0.00001 -0.00031 -0.00051 -0.00054 0.00019 0.00000 -0.00003 0.00013 -0.00007 -0.00009 0.00100 0.00023 0.00053 -0.00024 0.00057 -0.00020 0.00144 0.00144 0.00129 0.00178 0.00178 0.00163 0.00161 0.00161 0.00147 0.00104 0.00109 0.00100 0.00132 0.00137 0.00128 0.00115 0.00120 0.00111 -0.00062 -0.00062 -0.00070 0.00046 0.00046 0.00038 -0.00038 -0.00035 -0.00025 -0.00009 -0.00006 0.00004 -0.00004 -0.00002 0.00008 -0.00055 -0.00026 0.00020 0.00049 0.00020 0.00023 -0.00054 -0.00052 0.00021 0.00007 -0.00008 -0.00022 0.00047 0.00017 0.00044 0.00015 -0.00030 0.00009 -0.00015 0.00024 -0.00004 -0.00043 0.00026 -0.00013 0.00000 -0.00006 0.00000 0.00007 -0.00007 -0.00003 -0.00005 -0.00001 -0.00001 -0.00004 -0.00009 0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00009 0.00032 0.00002 -0.00003 -0.00025 0.00003 -0.00001 -0.00009 -0.00004 0.00000 -0.00014 0.00011 0.00003 -0.00004 0.00004 0.00013 -0.00012 -0.00002 0.00005 0.00010 -0.00016 0.00005 -0.00005 0.00002 0.00003 0.00007 -0.00010 0.00001 0.00001 -0.00003 0.00006 -0.00005 0.00003 -0.00005 0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00005 0.00003 0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00014 0.00007 0.00010 0.00023 0.00016 0.00019 0.00048 0.00041 0.00044 0.00107 0.00164 0.00075 0.00133 0.00090 0.00147 0.00026 0.00042 0.00040 0.00033 0.00049 0.00047 0.00001 0.00017 0.00016 0.00064 0.00072 0.00067 0.00088 0.00097 0.00091 0.00106 0.00115 0.00110 -0.00055 -0.00050 -0.00048 -0.00041 -0.00035 -0.00033 0.00000 -0.00006 -0.00009 0.00016 0.00010 0.00007 0.00012 0.00006 0.00003 0.00040 -0.00003 -0.00016 -0.00058 -0.00007 -0.00036 0.00047 0.00018 -0.00018 -0.00003 0.00024 0.00039 -0.00045 0.00002 -0.00016 0.00030 0.00021 -0.00017 0.00006 -0.00032 0.00010 0.00048 -0.00037 0.00001 -0.00001 -0.00016 -0.00016 0.00004 0.00011 0.00005 0.00004 -0.00005 0.00002 -0.00005 -0.00020 0.00016 -0.00003 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00009 -0.00006 -0.00001 -0.00007 -0.00001 0.00004 0.00001 0.00000 -0.00008 0.00055 -0.00022 0.00026 -0.00051 -0.00001 -0.00031 -0.00042 -0.00041 0.00012 -0.00038 0.00030 -0.00005 -0.00004 0.00004 0.00062 -0.00064 0.00002 0.00035 -0.00010 -0.00028 0.00000 -0.00003 0.00007 0.00019 -0.00010 -0.00014 0.00006 -0.00003 0.00001 -0.00008 0.00004 -0.00002 -0.00003 0.00006 0.00004 0.00006 -0.00006 0.00000 -0.00009 0.00017 -0.00008 -0.00004 0.00002 0.00002 0.00004 0.00011 -0.00015 0.00001 0.00000 0.00000 -0.00018 -0.00045 -0.00044 0.00043 0.00016 0.00016 0.00061 0.00034 0.00035 0.00207 0.00187 0.00129 0.00109 0.00146 0.00126 0.00170 0.00185 0.00169 0.00211 0.00226 0.00210 0.00163 0.00178 0.00162 0.00168 0.00182 0.00168 0.00220 0.00233 0.00220 0.00221 0.00235 0.00221 -0.00118 -0.00112 -0.00117 0.00005 0.00011 0.00005 -0.00038 -0.00041 -0.00034 0.00007 0.00004 0.00011 0.00007 0.00004 0.00011 -0.00015 -0.00028 0.00004 -0.00009 0.00013 -0.00014 -0.00007 -0.00033 0.00003 0.00004 0.00016 0.00016 0.00002 0.00019 0.00028 0.00045 -0.00008 -0.00008 -0.00009 -0.00008 0.00006 0.00005 -0.00012 -0.00012 3.64809 3.62831 3.61754 3.62092 2.79633 1.93944 1.93916 2.94238 2.09901 2.09919 2.68790 2.69096 2.08915 2.08961 2.08942 2.08883 2.08995 2.08954 2.09230 2.09138 2.67367 2.07340 2.67125 2.07599 2.67116 2.07179 2.67353 2.07183 2.07141 1.89932 1.92632 1.90109 1.91224 1.90440 1.92017 1.98081 1.97928 1.93826 2.00336 1.88894 1.89330 1.90442 1.91223 1.85583 2.13029 2.10024 2.05264 1.95202 1.92507 1.94008 1.87902 1.88572 1.87924 1.93590 1.93602 1.93860 1.88760 1.88072 1.88282 2.02089 1.87777 1.87960 1.91198 1.91034 1.85604 2.11800 2.09182 2.07336 2.11883 2.09253 2.07182 2.09577 2.09253 2.09489 2.09478 2.09370 2.09470 2.08635 2.09881 2.09802 -1.10946 1.02208 3.02874 0.98948 3.12102 -1.15550 3.09931 -1.05233 0.95433 2.03654 -1.09925 -0.07108 3.07631 -2.17431 0.97308 -1.04066 1.04996 3.13310 1.05050 3.14112 -1.05892 -3.13907 -1.04845 1.03470 -3.12683 -1.02871 1.06518 1.08513 -3.09994 -1.00604 -1.01324 1.08488 -3.10441 1.08865 -1.05614 -3.05045 -1.14448 2.99391 0.99960 3.10893 -1.04759 0.98114 0.98580 3.11247 -1.14199 -1.03947 1.08719 3.11593 -3.13564 0.00727 0.00030 -3.13997 3.13566 -0.00865 -0.00038 3.13849 0.00036 3.14125 3.14065 -0.00166 -0.00020 3.14112 -3.13910 0.00222 -0.00095 3.14089 3.14135 0.00001 0.00087 -3.14097 -3.14045 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.005667 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.561970e-07 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 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 7 27 28 7 13 14 8 9 15 16 17 18 19 20 21 22 10 23 11 24 12 25 12 26 29 1.9305 1.9201 1.9144 1.9161 1.4797 1.0263 1.0261 1.5571 1.1107 1.1109 1.4225 1.4239 1.1055 1.1058 1.1057 1.1054 1.1059 1.1057 1.1072 1.1067 1.4148 1.0971 1.4136 1.0986 1.4136 1.0964 1.4147 1.0964 1.0961 -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|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 7 7 27 1 1 1 7 7 13 1 1 8 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 3 3 21 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 3 3 3 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 12 12 12 4 5 6 5 6 6 27 28 28 7 13 14 13 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 29 29 108.8274 110.3384 108.9369 109.5487 109.1437 110.0184 113.51 113.4282 111.0774 114.7773 108.2502 108.4608 109.1183 109.565 106.3291 122.0214 120.3715 117.6063 111.8224 110.3042 111.1746 107.6601 108.0454 107.6682 110.9077 110.9316 111.0817 108.1478 107.759 107.877 115.7927 107.5864 107.6942 109.5499 109.451 106.3406 121.3489 119.8564 118.7947 121.4052 119.8833 118.7113 120.081 119.8922 120.0269 120.0197 119.9541 120.0262 119.5389 120.2533 120.2078 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 27 27 27 28 28 28 1 1 1 13 13 13 14 14 14 1 1 9 9 1 1 8 8 4 4 23 23 4 4 24 24 8 8 25 25 9 9 26 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 21 22 3 21 22 2 21 22 2 21 22 2 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 29 11 29 10 29 10 -63.5575 58.5862 173.5592 56.6687 178.8123 -66.2147 177.5425 -60.3139 54.6591 116.5667 -63.0897 -4.1465 176.1971 -124.6629 55.6808 -59.7229 60.0519 179.4165 60.0686 179.8434 -60.792 -179.9486 -60.1738 59.1908 -179.2505 -59.0451 60.9344 62.0473 -177.7473 -57.7678 -58.1807 62.0246 -177.9958 62.4427 -60.4487 -174.711 -65.5765 171.5321 57.2697 178.1503 -59.9989 56.2349 56.4781 178.3289 -65.4372 -59.5616 62.2892 178.523 -179.6504 0.4328 0.015 -179.9018 179.6529 -0.4878 -0.0183 179.841 0.0191 179.9781 179.9367 -0.1043 -0.0125 179.9622 -179.8733 0.1014 -0.05 179.964 179.991 0.0051 0.0468 -179.9673 -179.9279 -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|-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 0 0 0 0 0 162.19919999999996 AuxInfo=1/0/N:5,6,12,10,11,8,9,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29SiNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s4;s8;s9;s10s11;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176083 0.000000 1.876068 2.453834 0.000000 1.900894 4.963374 3.118930 0.000000 1.879189 4.832888 3.060015 3.074559 0.000000 1.879449 5.506888 3.058752 3.075611 3.069989 0.000000 2.882488 1.459273 1.530813 3.627502 3.510289 4.456526 0.000000 2.831576 6.093163 4.324705 1.376726 3.307094 3.823436 4.685704 0.000000 2.831869 4.841643 3.371285 1.376636 4.287280 3.836600 3.745687 2.416082 0.000000 4.136189 6.988774 5.449505 2.383882 4.660258 5.040772 5.652530 1.394795 2.789904 0.000000 4.136410 5.929570 4.728689 2.383765 5.400219 5.050728 4.901721 2.789668 1.394923 2.416008 0.000000 4.653365 6.918041 5.614757 2.752471 5.552533 5.554687 5.743380 2.415860 2.416071 1.394859 1.394860 0.000000 2.459570 2.694579 1.096770 3.312667 4.001814 3.228235 2.163938 4.654545 3.163120 5.631911 4.478807 5.560168 0.000000 2.439832 2.676186 1.097569 4.038941 3.252321 3.175409 2.155927 5.163965 4.411017 6.380234 5.787839 6.642539 1.754605 0.000000 2.490056 4.634968 3.339660 3.229782 1.094051 4.021932 3.294835 3.337724 4.354206 4.547472 5.338439 5.418369 4.326005 3.680335 0.000000 2.480485 4.803654 3.194254 4.026202 1.094377 3.336202 3.686679 4.382820 5.147447 5.746726 6.349232 6.601254 4.201590 3.011100 1.771767 0.000000 2.491936 5.908788 4.012917 3.343121 1.093977 3.220909 4.557348 3.184887 4.685918 4.497126 5.660256 5.583146 4.857833 4.207119 1.774719 1.768764 0.000000 2.486437 6.461998 4.013562 3.270346 3.276978 1.093953 5.303108 3.636898 4.195253 4.793757 5.229955 5.481094 4.235462 4.182223 4.250844 3.664896 3.051360 0.000000 2.484331 5.584468 3.257295 4.031848 3.277018 1.093978 4.689654 4.776639 4.796066 6.054514 6.069845 6.608334 3.522985 2.990215 4.303715 3.173888 3.488679 1.772948 0.000000 2.486129 5.631714 3.270949 3.286261 4.022965 1.094016 4.725729 4.201648 3.668367 5.242723 4.825834 5.504819 3.060218 3.480171 4.882231 4.324695 4.238769 1.773798 1.773025 0.000000 3.080766 2.085173 2.178095 3.957530 3.064285 4.751344 1.095824 4.775095 4.371194 5.810713 5.483775 6.115505 3.079956 2.522307 2.642114 3.135684 4.129973 5.489665 4.894109 5.238712 0.000000 3.109576 2.087341 2.179687 3.224357 3.865485 4.800476 1.095384 4.232399 3.111930 4.988287 4.081069 4.924812 2.529288 3.075318 3.498634 4.305203 4.807899 5.546059 5.249700 4.980934 1.762447 0.000000 2.976136 6.514717 4.663660 2.167745 2.867148 3.842673 5.062027 1.085607 3.410290 2.136452 3.874957 3.388607 5.173083 5.341633 2.957846 3.928438 2.439642 3.473224 4.669082 4.455089 4.944337 4.777395 0.000000 2.975802 4.234666 2.933735 2.167191 4.641158 3.865540 3.380456 3.410015 1.085629 3.875238 2.137247 3.389229 2.425175 3.951930 4.768590 5.335718 5.205458 4.459721 4.703966 3.511547 4.221870 2.843450 4.325423 0.000000 4.985933 7.934371 6.407004 3.371781 5.218673 5.811978 6.568732 2.154433 3.876083 1.086181 3.400138 2.153913 6.662210 7.293627 5.056622 6.307554 4.874923 5.411188 6.795742 6.095362 6.610098 5.917757 2.454772 4.961387 0.000000 4.986170 6.214350 5.291581 3.371542 6.361836 5.827255 5.390200 3.875762 2.154371 3.400070 1.086095 2.153862 4.863083 6.354222 6.282905 7.262589 6.691429 6.087376 6.819944 5.448637 6.093037 4.515083 4.961019 2.455715 4.296763 0.000000 4.405092 1.019383 2.637538 5.517515 4.917320 5.533147 2.041441 6.645434 5.539993 7.661455 6.725310 7.696210 2.970499 2.420907 4.842167 4.661601 6.002054 6.526101 5.408929 5.713745 2.397006 2.937341 6.953133 4.921392 8.592082 7.061878 0.000000 4.424054 1.019422 2.637575 5.058903 5.414615 5.571665 2.041092 6.298372 4.690235 7.108097 5.731987 6.864241 2.441389 2.950870 5.321673 5.456408 6.452546 6.569936 5.707578 5.495787 2.935702 2.400915 6.846299 3.902250 8.114845 5.867316 1.627369 0.000000 5.739439 7.822833 6.655588 3.838545 6.590606 6.592640 6.706911 3.400045 3.400288 2.154032 2.154116 1.086074 6.553906 7.698503 6.403030 7.651481 6.574992 6.468525 7.658552 6.493398 7.081666 5.821895 4.281137 4.281962 2.480483 2.480600 8.646647 7.732020 0.000000 1.0703481 0.5330020 0.4328773 -9.89910 -9.89834 -9.89754 -9.88368 -9.87051 -9.86323 -9.86143 -5.04552 -3.45580 -3.45566 -3.45545 -0.80774 -0.78294 -0.68063 -0.67935 -0.65782 -0.62867 -0.61152 -0.55035 -0.54498 -0.53787 -0.47460 -0.44812 -0.42090 -0.40301 -0.39631 -0.38478 -0.37930 -0.37642 -0.36213 -0.35727 -0.34762 -0.34378 -0.33662 -0.32953 -0.32854 -0.30390 -0.29807 -0.27077 -0.26123 -0.24440 -0.22790 -0.22418 -0.16862 -0.03460 -0.03398 0.05393 0.06876 0.07506 0.08168 0.09314 0.10950 0.11612 0.12542 0.12980 0.13523 0.13949 0.14256 0.14488 0.15286 0.16295 0.17041 0.17211 0.18415 0.18905 0.19758 0.20515 0.21415 0.21799 0.22754 0.23363 0.24639 0.25983 0.26258 0.27028 0.28008 0.29020 0.29524 0.29913 0.30076 0.31951 0.32985 0.34898 0.35169 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0.05783 0.05605 -0.27332 -0.10567 1.05352 -0.02196 -0.43343 0.28383 -0.09998 -0.29146 2.22055 -0.43990 -1.14230 -1.65301 0.77256 0.46219 1.13769 2.12187 1.67388 0.31205 -1.68967 -1.54184 0.02510 -0.06103 0.02538 -0.01696 -0.09240 -0.07558 -0.01152 -0.12684 0.01473 0.00871 -0.00952 0.03968 -0.00454 -0.02737 0.01113 -0.00486 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74953 1.22056 0.89630 1.08412 0.80364 0.26312 1.97526 1.97555 1.97572 0.00993 0.00972 0.00970 0.44633 0.45045 0.45006 0.11807 0.12358 0.13769 1.15940 0.83099 0.84825 0.75248 0.92632 1.06175 1.07502 0.14985 0.33484 0.34863 1.17420 0.81424 0.70275 0.77257 0.92898 0.91445 0.88211 0.29069 0.18231 0.16113 1.17430 0.81397 0.72926 0.59330 0.94906 0.88312 0.81456 0.09292 -0.00920 0.08064 1.17411 0.81440 0.70465 0.82133 0.91065 0.92290 0.94645 0.24066 0.24900 0.26867 1.17413 0.81438 0.70533 0.81627 0.91106 0.92847 0.93593 0.22015 0.24826 0.25841 1.17429 0.81427 0.72905 0.61754 0.86978 0.86808 0.90687 0.15355 0.15035 0.13637 1.17434 0.81399 0.75339 0.52606 0.91108 0.89678 0.83284 -0.02038 0.22821 0.20141 1.17434 0.81399 0.75283 0.52426 0.91813 0.88847 0.83412 0.10182 0.10331 0.22700 1.17439 0.81407 0.75565 0.51097 0.92003 0.87903 0.82384 0.11213 0.06339 0.19729 1.17439 0.81407 0.75573 0.50984 0.90889 0.89113 0.82292 -0.00275 0.19635 0.18040 1.17438 0.81412 0.75617 0.51570 0.92404 0.88030 0.82081 0.14136 0.07959 0.13545 0.51268 0.26532 0.51116 0.25866 0.50694 0.24658 0.50736 0.25312 0.50851 0.25601 0.50714 0.25107 0.50765 0.25986 0.50739 0.25262 0.52041 0.25345 0.51968 0.24329 0.52288 0.24153 0.52376 0.23859 0.52152 0.24716 0.52163 0.24680 0.51188 0.24025 0.51183 0.23987 0.52070 0.24546 0.1758 -1.1267 -1.2383 1.6834 -77.1837 -84.1816 -82.7599 6.5973 7.2077 -8.1321 4.1914 -2.8065 -1.3848 6.5973 7.2077 -8.1321 58.4700 20.2817 3.8892 43.3100 -5.9297 -9.1635 17.8194 13.5048 -12.8607 10.0918 -2166.3421 -1127.3608 -493.7655 92.5735 100.6084 43.3983 -55.6848 -5.3358 -8.5534 -631.5060 -488.1480 -276.1567 -77.1420 42.5096 -11.6334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.19919999999996 AuxInfo=1/0/N:5,6,12,10,11,8,9,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29SiNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s4;s8;s9;s10s11;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.309876 0.000000 1.930492 2.572734 0.000000 1.920105 4.982438 3.131465 0.000000 1.914404 4.993316 3.156068 3.132362 0.000000 1.916088 5.702662 3.130341 3.125896 3.138108 0.000000 2.944614 1.479699 1.557065 3.642877 3.603368 4.546894 0.000000 2.933723 5.691631 4.199638 1.422480 3.370129 4.257029 4.321438 0.000000 2.911874 5.370475 3.669254 1.423907 4.466433 3.600095 4.270103 2.434778 0.000000 4.258561 6.612637 5.373741 2.473714 4.770795 5.423706 5.369462 1.414830 2.818878 0.000000 4.242940 6.336763 4.968096 2.474569 5.601507 4.922415 5.327560 2.820199 1.413597 2.443672 0.000000 4.783356 6.903158 5.696350 2.863390 5.729598 5.702834 5.807848 2.450451 2.449663 1.413554 1.414749 0.000000 2.510692 2.812420 1.110738 3.288694 4.097158 3.303748 2.188853 4.529847 3.368883 5.529002 4.621789 5.570701 0.000000 2.513760 2.842094 1.110871 4.079213 3.390483 3.258738 2.194755 5.136803 4.651267 6.383537 5.997554 6.752789 1.778089 0.000000 2.541786 4.681750 3.381517 3.358913 1.105544 4.108283 3.322563 3.287670 4.736797 4.609045 5.736613 5.687632 4.379020 3.735939 0.000000 2.521275 5.114145 3.360547 4.092627 1.105774 3.344508 3.891213 4.464080 5.339959 5.870231 6.562709 6.789593 4.364860 3.223134 1.785131 0.000000 2.533105 6.055339 4.120776 3.354973 1.105676 3.349914 4.631070 3.336886 4.700179 4.647993 5.709241 5.691371 4.960883 4.388528 1.789429 1.785329 0.000000 2.530801 6.658598 4.098490 3.353446 3.337623 1.105385 5.405585 4.245159 3.883011 5.330748 5.045542 5.673276 4.320515 4.280832 4.359529 3.632217 3.173477 0.000000 2.531523 5.810074 3.330305 4.092742 3.370402 1.105945 4.786749 5.186157 4.626013 6.427625 5.982422 6.769244 3.605438 3.075604 4.384934 3.202567 3.677850 1.790679 0.000000 2.533424 5.835320 3.348694 3.320036 4.101857 1.105740 4.823922 4.613112 3.333155 5.606993 4.607102 5.608563 3.142222 3.561562 4.980595 4.365173 4.358466 1.786101 1.787893 0.000000 3.133862 2.098912 2.191835 4.008568 3.147321 4.826820 1.107205 4.433868 4.914958 5.573491 5.964159 6.250804 3.103127 2.540983 2.653065 3.329277 4.198719 5.581672 4.969621 5.323615 0.000000 3.099417 2.099952 2.190196 3.160157 3.858403 4.834660 1.106720 3.664813 3.698000 4.525676 4.552377 4.915751 2.553666 3.106055 3.457915 4.412540 4.749768 5.582772 5.296605 5.036891 1.772072 0.000000 3.062432 5.818508 4.401059 2.186564 2.825430 4.496119 4.398153 1.097145 3.436249 2.168144 3.917184 3.435809 4.967039 5.213081 2.569129 3.921893 2.678307 4.424086 5.286715 5.077227 4.231961 3.872223 0.000000 3.025164 5.244765 3.450478 2.189317 4.832732 3.313199 4.308344 3.437535 1.098570 3.917276 2.167294 3.436181 2.875507 4.321450 5.235386 5.544759 5.174639 3.781786 4.255705 2.752877 5.095423 3.929429 4.356429 0.000000 5.112966 7.332315 6.254686 3.461994 5.299496 6.329977 6.099226 2.179408 3.915213 1.096351 3.438973 2.179709 6.504371 7.240205 5.000901 6.402248 5.064173 6.152868 7.300581 6.603691 6.163228 5.233472 2.489708 5.013626 0.000000 5.090139 6.886215 5.627163 3.463293 6.589217 5.553589 6.034304 3.916547 2.178975 3.438790 1.096363 2.180787 5.092185 6.627732 6.765211 7.504051 6.723272 5.708881 6.593249 5.043752 6.783402 5.275337 5.013546 2.488804 4.347518 0.000000 4.677328 1.026280 2.866661 5.660391 5.219381 5.886768 2.110525 6.429606 6.109565 7.453265 7.177335 7.790633 3.188408 2.723861 4.987271 5.119765 6.318234 6.883885 5.799310 6.066773 2.442207 2.987654 6.473203 5.893187 8.177652 7.726948 0.000000 4.669083 1.026142 2.888011 5.127088 5.659452 5.918179 2.109477 5.944102 5.237596 6.732990 6.115451 6.812204 2.717203 3.263209 5.431471 5.855912 6.682676 6.906559 6.097718 5.858716 2.984066 2.423045 6.245756 4.988462 7.520236 6.515409 1.692240 0.000000 5.879482 7.792893 6.742018 3.959535 6.780858 6.750782 6.775050 3.445179 3.444108 2.181966 2.182556 1.096145 6.565858 7.811859 6.689834 7.853306 6.695101 6.674174 7.828996 6.604485 7.226106 5.824925 4.339840 4.339618 2.514439 2.514877 8.717760 7.644869 0.000000 0.9733027 0.5041834 0.4327048 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5771 LenP2D= 18869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.10D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -734.338300710965 -734.483904876798 -0.145604165834 -734.713885292429 -0.229980415631 -734.715671983732 -0.001786691303 -734.718882157497 -0.003210173765 -734.718924413611 -0.000042256114 -734.718937180964 -0.000012767353 -734.718938978746 -0.000001797782 -734.718854393543 0.000084585202 -734.718854809425 -0.000000415882 -734.718854794843 0.000000014583 -734.718854823531 -0.000000028689 -734.718854824915 -0.000000001383 -734.718854825217 -0.000000000302 -734.718854825207 0.000000000010 -734.718854825217 -0.000000000010 -734.718854825 16 7.322537964923e+02 -3.298612286325e+03 1.044008157632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91684561e-02 -4.43293461e-01 -4.87184207e-01 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 14 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006609126 -0.004464619 0.000914117 -0.009923788 0.013543086 0.004328366 0.005972939 -0.003485529 0.000905437 -0.052894001 -0.023467671 -0.002780425 -0.000828591 -0.001507831 0.002530811 -0.000297506 -0.002360469 -0.002362062 0.001280175 -0.003029064 -0.003305258 0.022076155 -0.006420230 0.012274275 0.010776729 0.021343594 -0.010857297 0.012121647 -0.006095669 0.008367051 0.003720909 0.013461527 -0.008248686 0.011544684 0.005895846 0.000922995 0.000080467 0.005205274 -0.007134396 -0.007120619 -0.003579407 -0.001409699 0.000812401 0.003145635 0.006466972 -0.006639279 -0.003534104 0.000970866 0.003903860 -0.005954817 0.002395171 0.005164272 -0.005391505 -0.000292119 -0.006600590 -0.004573637 -0.001676540 0.001669073 0.002203321 -0.006967469 -0.000523071 -0.002904553 0.005724137 0.005776106 0.002898903 0.001308008 -0.004354088 -0.005615548 0.003130802 -0.007283343 0.001213991 -0.003093800 0.005581372 -0.002402879 0.003918570 0.001950969 0.006242403 -0.003336155 -0.011312269 -0.003637143 0.003466488 0.002630996 0.010108147 -0.006691096 0.006105264 0.003162947 0.000530936 0.052894001 0.008986900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.733296225381 -734.733377061734 -0.000080836353 -734.733377168790 -0.000000107056 -734.733579106585 -0.000201937795 -734.733579688781 -0.000000582196 -734.733579716742 -0.000000027962 -734.733579848148 -0.000000131406 -734.733579859603 -0.000000011455 -734.733579860734 -0.000000001131 -734.733579860764 -0.000000000030 -734.733579860774 -0.000000000010 -734.733579861 11 7.312951462122e+02 -3.264707104029e+03 1.027681795560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 V V V V V V V V V V V V V V -65.433590 -13.963526 -9.914000 -9.905216 -9.904513 -9.904159 -9.903820 -9.903055 -9.893513 -9.873994 -9.871409 -9.869554 -5.054851 -3.465460 -3.465146 -3.464890 -0.788114 -0.767885 -0.672017 -0.670033 -0.649621 -0.624651 -0.609566 -0.542117 -0.537743 -0.533339 -0.465146 -0.441661 -0.421504 -0.394470 -0.393721 -0.381269 -0.373062 -0.370165 -0.359446 -0.356904 -0.342856 -0.342478 -0.332045 -0.324128 -0.320203 -0.296906 -0.291940 -0.267920 -0.259933 -0.252002 -0.223282 -0.220377 -0.165226 -0.041541 -0.035789 0.057141 0.060647 0.067067 0.075218 0.087023 0.102779 0.112462 0.123781 0.125553 0.133544 0.136252 0.139666 0.141288 0.145082 0.156938 0.163015 0.169756 0.179962 0.187065 0.192996 0.197727 0.213979 0.217798 0.226026 0.226224 0.236548 0.251586 0.260845 0.270404 0.271351 0.282061 0.287697 0.297592 0.301745 0.315738 0.337443 0.344332 0.353696 0.358803 0.367998 0.376911 0.384214 0.386803 0.395772 0.422253 0.426761 0.431181 0.435779 0.447562 0.453372 0.463443 0.484037 0.492919 0.501709 0.507440 0.536862 0.547237 0.565002 0.588093 0.618402 0.625115 0.629978 0.655624 0.671489 0.706911 0.741676 0.765957 0.837052 0.871991 0.897901 0.910099 0.928009 0.945164 0.952623 0.961567 0.969804 0.979676 1.006269 1.025330 1.052168 1.054239 1.084087 1.106989 1.116297 1.127941 1.134555 1.142502 1.163881 1.187934 1.229061 1.260498 1.294648 1.370956 1.455770 1.488659 5.045314 5.076660 5.117963 5.667199 22.336926 22.549923 22.555469 22.558832 22.602842 22.616156 22.652141 22.666928 22.681620 22.781775 31.480728 143.028819 92.155184 22.049916 15.960494 15.956084 15.955583 15.955631 15.955952 15.955371 15.955699 15.956866 15.956076 15.956187 13.056108 12.092175 12.091819 12.093560 1.772199 1.482877 1.544184 1.600686 1.476123 1.368161 1.311014 1.408017 1.455875 1.458061 0.998360 1.117394 1.398907 1.347774 1.289027 1.321661 1.028399 1.171963 0.980571 1.035335 0.988922 1.016761 1.216460 1.218753 0.966246 1.347224 1.099046 1.320060 1.340148 1.479983 1.128624 1.170340 1.685714 1.358444 1.361634 1.156214 1.265613 1.175864 1.229385 1.352708 1.337781 1.106509 1.158974 1.448093 1.309286 1.209835 1.067781 1.045048 1.178225 1.198271 0.984501 1.005048 1.207283 1.269928 1.299488 1.265902 1.252717 1.316276 1.196010 1.369615 1.118935 1.227423 1.352272 1.395936 1.414394 1.555076 1.570037 1.503212 1.408311 1.426209 1.505365 1.484422 1.403189 1.442290 1.898930 1.549996 1.827101 1.591529 1.435479 1.760654 1.938015 1.689540 2.217530 2.371110 1.891710 1.931565 1.876000 1.929538 1.641205 2.166879 2.222561 1.756489 2.424947 2.369832 1.938900 3.061484 2.381605 1.913755 1.838073 2.626975 2.371254 2.412864 2.558755 2.883896 2.948529 2.931688 3.028923 3.075713 2.967320 3.183275 2.718239 2.919239 2.939208 3.040647 2.692279 2.698814 2.612936 2.597408 2.595818 2.598798 2.675123 2.598969 2.584761 2.639973 2.651612 2.913822 2.730729 2.884819 3.035237 2.939316 9.694569 9.803007 9.720191 22.133527 57.407397 57.407437 57.407982 57.404849 57.396258 57.391859 57.386650 57.390549 57.395501 57.380627 80.072993 369.915025 7.312951462122D+02 PT2690.700S Wed May 3 16:20:59 2017 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 25 26 27 28 29 Si N C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.300657 -0.487538 -0.823431 -0.121916 -1.052837 -1.012374 -0.420140 -0.317723 -0.338262 -0.250794 -0.250976 -0.241933 0.222003 0.230186 0.246477 0.239521 0.235482 0.241792 0.232494 0.239993 0.226149 0.237025 0.235591 0.237655 0.231319 0.231575 0.247871 0.248296 0.233836 0.00000 -9.90416 -9.90382 -9.90306 -9.89351 -9.87399 -9.87141 -9.86955 -5.05485 -3.46546 -3.46515 -3.46489 -0.78811 -0.76789 -0.67202 -0.67003 -0.64962 -0.62465 -0.60957 -0.54212 -0.53774 -0.53334 -0.46515 -0.44166 -0.42150 -0.39447 -0.39372 -0.38127 -0.37306 -0.37016 -0.35945 -0.35690 -0.34286 -0.34248 -0.33205 -0.32413 -0.32020 -0.29691 -0.29194 -0.26792 -0.25993 -0.25200 -0.22328 -0.22038 -0.16523 -0.04154 -0.03579 0.05714 0.06065 0.06707 0.07522 0.08702 0.10278 0.11246 0.12378 0.12555 0.13354 0.13625 0.13967 0.14129 0.14508 0.15694 0.16302 0.16976 0.17996 0.18706 0.19300 0.19773 0.21398 0.21780 0.22603 0.22622 0.23655 0.25159 0.26085 0.27040 0.27135 0.28206 0.28770 0.29759 0.30174 0.31574 0.33744 0.34433 0.35370 0.35880 0.36800 0.37691 0.38421 0.38680 0.39577 0.42225 0.42676 0.43118 0.43578 0.44756 0.45337 0.46344 0.48404 0.49292 0.50171 0.50744 0.53686 0.54724 0.56500 0.58809 0.61840 0.62511 0.62998 0.65562 0.67149 0.70691 0.74168 0.76596 0.83705 0.87199 0.89790 0.91010 0.92801 0.94516 0.95262 0.96157 0.96980 0.97968 1.00627 1.02533 1.05217 1.05424 1.08409 1.10699 1.11630 1.12794 1.13456 1.14250 1.16388 1.18793 1.22906 1.26050 1.29465 1.37096 1.45577 1.48866 5.04531 5.07666 5.11796 5.66720 22.33693 22.54992 22.55547 22.55883 22.60284 22.61616 22.65214 22.66693 22.68162 22.78178 31.48073 143.02882 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 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0.00000 0.01312 -0.00071 0.00292 0.00004 -0.00017 0.00004 0.00254 0.00136 -0.00106 0.00203 -0.00053 -0.00081 -0.00025 -0.00003 -0.00007 0.00028 -0.00007 0.00018 0.00044 0.00088 -0.00531 -0.00637 -0.00017 -0.00381 -0.00061 -0.00093 -0.00031 0.00120 -0.00260 0.06491 -0.00911 -0.07269 0.00354 -0.02003 -0.03182 -0.05769 0.00134 -0.01519 -0.04837 -0.01692 0.01555 0.14975 -0.10440 0.02483 0.00186 -0.02507 -0.00998 0.02202 -0.06949 -0.00020 -0.00046 -0.00147 -0.00088 0.00042 0.10983 0.08636 -0.07037 0.38822 0.04336 0.12555 0.24097 -0.38097 -0.04785 -0.21826 -0.88251 -0.06920 0.18779 0.24965 -0.24912 0.05488 0.10120 0.13926 0.00442 -0.02744 0.09676 0.17580 -0.07739 0.04318 -0.31685 -0.81968 0.97038 0.24178 0.18745 0.01834 0.28515 0.02212 -0.40282 -0.19870 -0.22139 0.03464 0.02256 -0.43727 0.69021 -1.95287 -1.75303 -0.64578 -0.52365 0.59708 0.55912 -0.13815 0.89826 0.34535 0.16797 0.15162 0.32725 0.24387 0.15309 -0.04441 -0.17117 0.14640 0.05598 0.30151 0.38530 -3.82132 0.51487 0.13689 0.59476 -0.42830 -0.05043 -0.14302 0.02834 -0.00647 -0.05428 -0.29650 -0.67514 0.22339 0.27957 0.25709 0.09061 -0.18145 0.95497 0.78496 0.13872 -0.16233 0.15746 -0.41378 -0.11735 -1.31886 -1.74786 -0.34661 -1.61871 0.75399 -1.02786 1.65982 -0.84773 2.11795 0.90836 0.52530 -2.18126 0.02545 -0.01293 -0.01935 -0.03419 -0.10103 -0.01265 -0.03459 -0.12225 0.02396 -0.01589 0.03651 0.05025 -0.00627 -0.03648 0.01132 -0.00636 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74953 1.22057 0.89636 1.08441 0.80368 0.30458 1.97434 1.97475 1.97474 0.01047 0.01022 0.01004 0.43634 0.44202 0.44602 0.11805 0.13922 0.14158 1.15934 0.83116 0.83743 0.74611 0.92085 0.98993 1.15699 0.15456 0.26747 0.48155 1.17429 0.81426 0.70295 0.77700 0.90956 0.89904 0.87126 0.25269 0.19379 0.14947 1.17442 0.81403 0.73013 0.64492 0.90880 0.80618 0.87227 0.11041 0.15069 -0.07532 1.17416 0.81443 0.70276 0.83583 0.90608 0.91626 0.92844 0.24808 0.25858 0.26671 1.17418 0.81442 0.70367 0.82808 0.90618 0.91463 0.92498 0.22271 0.24691 0.26829 1.17436 0.81431 0.72811 0.62072 0.87233 0.84782 0.89214 0.16220 0.13161 0.13367 1.17442 0.81403 0.75372 0.55866 0.87879 0.81515 0.90449 0.02794 0.21793 0.17537 1.17442 0.81403 0.75325 0.55278 0.88378 0.81009 0.90547 0.08620 0.15008 0.19919 1.17442 0.81413 0.75520 0.52102 0.88691 0.80981 0.90444 0.09258 0.14410 0.12689 1.17442 0.81413 0.75505 0.52344 0.88193 0.81749 0.90178 0.05508 0.21024 0.10281 1.17443 0.81416 0.75590 0.53697 0.89783 0.81435 0.88725 0.16205 0.18385 0.00942 0.50671 0.27687 0.50622 0.28109 0.50341 0.25757 0.50308 0.25725 0.50310 0.25596 0.50266 0.25664 0.50309 0.26628 0.50390 0.26240 0.51611 0.27281 0.51455 0.25786 0.51861 0.24487 0.51832 0.25925 0.51625 0.25865 0.51634 0.25909 0.50382 0.23815 0.50361 0.23570 0.51610 0.25598 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 25 26 27 28 29 Si N C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.263087 -0.545387 -0.744303 -0.136541 -1.051336 -1.004055 -0.377263 -0.320512 -0.329298 -0.229496 -0.236361 -0.236222 0.216421 0.212694 0.239022 0.239668 0.240939 0.240696 0.230626 0.233696 0.211073 0.227593 0.236516 0.222431 0.225105 0.224573 0.258034 0.260682 0.227919 0.00000 -8.10523751e-02 -2.61037789e-01 -4.88156717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2060 -0.6635 -1.2408 1.4220 -75.9217 -84.1457 -80.9162 5.7774 6.2691 -7.5571 4.4062 -3.8179 -0.5884 5.7774 6.2691 -7.5571 39.9080 28.8891 4.5069 24.8152 17.1364 -7.0116 31.9569 10.1682 -14.0490 11.4899 -2121.8347 -1078.6898 -644.4108 4.8621 106.7794 -55.8302 -87.2705 47.1567 -72.2140 -577.7287 -517.6344 -316.4963 -80.6397 53.7659 2.5393 0 -734.7335799 9.913E-9 2.524E-5 3.2759101,-2.8384829,-0.4374272,4.2953347,4.6608872,-5.6184916 C01 [X(C10H17N1Si1)] -0.0810524 -0.2610378 -0.4881567 @ -0.000038910 0.000016311 0.000037059 -0.000000457 0.000010937 0.000043849 -0.000032812 -0.000012673 -0.000007081 0.000017405 -0.000076365 0.000122189 -0.000000044 0.000000036 -0.000007653 0.000041682 -0.000002680 -0.000006402 0.000005701 0.000006494 -0.000006649 -0.000000232 0.000036969 -0.000103775 -0.000027715 0.000029646 -0.000053474 0.000019249 0.000013065 -0.000012829 -0.000039875 -0.000025600 -0.000013414 0.000004972 -0.000002057 0.000008070 0.000012549 -0.000011799 0.000006333 0.000000850 0.000022194 0.000022343 0.000002490 -0.000017071 0.000002633 0.000004743 0.000009054 0.000004266 0.000017430 0.000018320 -0.000015009 -0.000021412 0.000002676 -0.000005244 -0.000012328 0.000016017 -0.000002241 0.000001004 0.000003291 0.000007096 0.000011019 -0.000004454 0.000004904 -0.000001033 0.000001972 -0.000000728 0.000004230 -0.000019508 0.000015974 0.000017138 -0.000002699 -0.000012993 0.000005363 -0.000006782 -0.000013737 0.000002040 0.000010090 -0.000000660 0.000011636 0.000002721 -0.000011918 -0.000002975 -0.000015363 0.000011196 -0.000001707 -0.000002742 -0.000012103 162.19919999999996 AuxInfo=1/0/N:5,6,12,10,11,8,9,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29SiNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s4;s8;s9;s10s11;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000028820 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H17NSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.19919999999996 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29SiNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s4;s8;s9;s10s11;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24608.inp" -scrdir="/scratch/" chk=000028820-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 000028820 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 28 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000237 0.000056 0.085132 0.032130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.9965357565 162 368 162 49 49 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 29 29 29 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 0 0 0 0 0 162.19919999999996 AuxInfo=1/0/N:5,6,12,10,11,8,9,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29SiNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s4;s8;s9;s10s11;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.309876 0.000000 1.930492 2.572735 0.000000 1.920106 4.982438 3.131465 0.000000 1.914405 4.993316 3.156068 3.132362 0.000000 1.916088 5.702663 3.130341 3.125896 3.138108 0.000000 2.944615 1.479698 1.557065 3.642877 3.603369 4.546895 0.000000 2.933724 5.691631 4.199638 1.422480 3.370128 4.257030 4.321439 0.000000 2.911873 5.370475 3.669254 1.423906 4.466433 3.600095 4.270103 2.434778 0.000000 4.258561 6.612637 5.373741 2.473714 4.770794 5.423706 5.369462 1.414830 2.818878 0.000000 4.242941 6.336764 4.968097 2.474569 5.601507 4.922415 5.327560 2.820199 1.413598 2.443673 0.000000 4.783356 6.903159 5.696351 2.863391 5.729599 5.702834 5.807849 2.450452 2.449664 1.413555 1.414749 0.000000 2.510692 2.812421 1.110739 3.288694 4.097159 3.303749 2.188854 4.529847 3.368882 5.529002 4.621789 5.570701 0.000000 2.513760 2.842094 1.110870 4.079213 3.390484 3.258738 2.194755 5.136803 4.651266 6.383536 5.997554 6.752789 1.778089 0.000000 2.541786 4.681750 3.381518 3.358913 1.105544 4.108283 3.322563 3.287670 4.736797 4.609044 5.736613 5.687632 4.379020 3.735940 0.000000 2.521275 5.114145 3.360547 4.092628 1.105775 3.344508 3.891213 4.464080 5.339959 5.870231 6.562710 6.789594 4.364861 3.223134 1.785131 0.000000 2.533105 6.055339 4.120775 3.354973 1.105676 3.349913 4.631070 3.336886 4.700178 4.647993 5.709242 5.691371 4.960883 4.388528 1.789430 1.785330 0.000000 2.530801 6.658599 4.098490 3.353445 3.337623 1.105386 5.405586 4.245159 3.883011 5.330747 5.045542 5.673276 4.320515 4.280832 4.359529 3.632218 3.173476 0.000000 2.531522 5.810073 3.330304 4.092742 3.370403 1.105945 4.786749 5.186157 4.626012 6.427625 5.982422 6.769244 3.605438 3.075603 4.384934 3.202568 3.677850 1.790680 0.000000 2.533423 5.835320 3.348693 3.320036 4.101857 1.105739 4.823922 4.613111 3.333154 5.606993 4.607102 5.608563 3.142221 3.561561 4.980595 4.365173 4.358466 1.786101 1.787893 0.000000 3.133863 2.098912 2.191836 4.008568 3.147321 4.826821 1.107205 4.433868 4.914958 5.573491 5.964160 6.250805 3.103128 2.540983 2.653065 3.329277 4.198720 5.581672 4.969621 5.323615 0.000000 3.099417 2.099952 2.190197 3.160157 3.858403 4.834661 1.106721 3.664813 3.698000 4.525676 4.552377 4.915751 2.553667 3.106055 3.457914 4.412540 4.749767 5.582771 5.296604 5.036890 1.772072 0.000000 3.062432 5.818508 4.401059 2.186564 2.825429 4.496119 4.398153 1.097145 3.436249 2.168144 3.917184 3.435809 4.967038 5.213080 2.569129 3.921893 2.678307 4.424086 5.286715 5.077226 4.231961 3.872222 0.000000 3.025164 5.244766 3.450478 2.189317 4.832732 3.313199 4.308345 3.437536 1.098570 3.917276 2.167294 3.436182 2.875506 4.321449 5.235387 5.544759 5.174639 3.781786 4.255705 2.752876 5.095424 3.929429 4.356429 0.000000 5.112966 7.332315 6.254686 3.461994 5.299495 6.329977 6.099226 2.179408 3.915213 1.096351 3.438974 2.179709 6.504371 7.240205 5.000901 6.402248 5.064173 6.152867 7.300580 6.603690 6.163228 5.233471 2.489707 5.013627 0.000000 5.090139 6.886216 5.627163 3.463293 6.589217 5.553589 6.034304 3.916547 2.178975 3.438790 1.096363 2.180787 5.092185 6.627731 6.765211 7.504051 6.723272 5.708881 6.593248 5.043751 6.783402 5.275337 5.013546 2.488804 4.347518 0.000000 4.677329 1.026280 2.866661 5.660391 5.219382 5.886769 2.110525 6.429606 6.109565 7.453265 7.177335 7.790633 3.188409 2.723861 4.987271 5.119765 6.318235 6.883885 5.799310 6.066772 2.442207 2.987654 6.473203 5.893187 8.177652 7.726948 0.000000 4.669083 1.026143 2.888011 5.127088 5.659452 5.918180 2.109477 5.944102 5.237596 6.732990 6.115451 6.812204 2.717204 3.263209 5.431471 5.855912 6.682676 6.906559 6.097718 5.858715 2.984066 2.423046 6.245756 4.988462 7.520236 6.515410 1.692240 0.000000 5.879482 7.792894 6.742019 3.959535 6.780858 6.750782 6.775050 3.445179 3.444109 2.181967 2.182556 1.096145 6.565859 7.811859 6.689834 7.853307 6.695102 6.674174 7.828996 6.604485 7.226107 5.824925 4.339840 4.339618 2.514440 2.514878 8.717760 7.644869 0.000000 C10H17NSi 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 0 0 0 0 0 162.19919999999996 AuxInfo=1/0/N:5,6,12,10,11,8,9,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:29SiNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s4;s8;s9;s10s11;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9733025 0.5041833 0.4327048 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= 6105 NPrTT= 29705 LenC2= 5771 LenP2D= 18869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.10D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -734.380350922971 -734.515509585066 -0.135158662095 -734.727986414685 -0.212476829619 -734.729137368789 -0.001150954104 -734.733069328504 -0.003931959715 -734.733335464061 -0.000266135558 -734.733351457653 -0.000015993592 -734.733353357737 -0.000001900083 -734.733615854437 -0.000262496700 -734.733616128115 -0.000000273679 -734.733616089153 0.000000038963 -734.733616186906 -0.000000097754 -734.733616191852 -0.000000004946 -734.733616192029 -0.000000000177 -734.733616192036 -0.000000000006 -734.733616192039 -0.000000000003 -734.733616192 16 7.312948896621e+02 -3.264706482850e+03 1.027681441240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339990. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.25D+02 7.86D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 3.28D+01 1.26D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 1.33D-01 4.58D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 2.32D-05 6.25D-04. 39 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 6.48D-09 8.79D-06. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 6.33D-13 6.12D-08. 1 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 2.80D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.955 16.475 118.098 -3.444 5.987 131.388 260.167 40.439 183.171 -9.900 20.187 252.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283S Wed May 3 16:26:27 2017 -65.43359 -13.96355 -9.91401 -9.90522 -9.90452 -9.90416 -9.90383 -9.90306 -9.89352 -9.87400 -9.87140 -9.86956 -5.05485 -3.46546 -3.46514 -3.46489 -0.78813 -0.76789 -0.67202 -0.67003 -0.64963 -0.62465 -0.60957 -0.54212 -0.53774 -0.53334 -0.46515 -0.44167 -0.42150 -0.39447 -0.39372 -0.38128 -0.37307 -0.37016 -0.35945 -0.35691 -0.34285 -0.34248 -0.33204 -0.32413 -0.32021 -0.29691 -0.29195 -0.26791 -0.25993 -0.25201 -0.22328 -0.22037 -0.16524 -0.04154 -0.03579 0.05714 0.06063 0.06707 0.07518 0.08701 0.10277 0.11245 0.12378 0.12555 0.13354 0.13625 0.13966 0.14129 0.14507 0.15694 0.16301 0.16974 0.17995 0.18706 0.19299 0.19772 0.21397 0.21779 0.22602 0.22621 0.23654 0.25157 0.26084 0.27037 0.27134 0.28204 0.28764 0.29758 0.30172 0.31573 0.33744 0.34431 0.35367 0.35878 0.36801 0.37690 0.38421 0.38681 0.39575 0.42221 0.42679 0.43114 0.43579 0.44756 0.45336 0.46344 0.48403 0.49291 0.50170 0.50744 0.53685 0.54719 0.56498 0.58808 0.61843 0.62512 0.63001 0.65563 0.67152 0.70690 0.74169 0.76594 0.83699 0.87201 0.89789 0.91009 0.92802 0.94516 0.95262 0.96155 0.96979 0.97967 1.00628 1.02533 1.05217 1.05423 1.08408 1.10699 1.11628 1.12793 1.13456 1.14249 1.16387 1.18793 1.22905 1.26049 1.29464 1.37094 1.45575 1.48867 5.04532 5.07667 5.11797 5.66720 22.33692 22.54991 22.55546 22.55883 22.60285 22.61616 22.65213 22.66693 22.68161 22.78177 31.48071 143.02882 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 25 26 27 28 29 Si N C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.262909 -0.545418 -0.743978 -0.136559 -1.051359 -1.003863 -0.377511 -0.320596 -0.329285 -0.229474 -0.236392 -0.236192 0.216377 0.212684 0.239010 0.239653 0.240937 0.240684 0.230635 0.233707 0.211128 0.227642 0.236518 0.222423 0.225093 0.224579 0.258053 0.260695 0.227900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si N C C C C C C C C C C 1.262909 -0.026670 -0.314917 -0.136559 -0.331758 -0.298837 0.061259 -0.084078 -0.106862 -0.004381 -0.011814 -0.008292 0.00000 8.26491701e-02 3.45977264e-01 -4.31556285e-01 1.59954513e+02 1.64749083e+01 1.18098085e+02 -3.44420225e+00 5.98703124e+00 1.31387744e+02 -7.3324 0.0017 0.0017 0.0017 5.3307 9.4374 17.9856 32.3024 62.3516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1630 30.5072 62.2021 92.4242 114.3008 117.5117 130.1354 173.3189 189.3075 200.1679 205.0965 249.6935 262.2681 304.8452 339.0846 387.4104 391.9901 476.8103 602.8116 615.3021 627.8044 678.4286 697.8116 699.8251 707.0175 721.0324 747.7765 801.6701 807.4729 857.8837 861.1553 898.9926 907.6682 920.5996 976.8761 987.6728 991.6264 996.7763 1022.9286 1048.4581 1074.9171 1076.1519 1101.6745 1172.9436 1196.0413 1197.8438 1261.0154 1289.9227 1299.9758 1311.0616 1340.7874 1342.0572 1363.8751 1418.2164 1426.0006 1445.1151 1446.4981 1455.5745 1458.5702 1468.6978 1471.3374 1576.9172 1597.0197 1640.8813 2955.4895 2979.1515 2980.2819 2987.7066 3009.8688 3049.8697 3080.9862 3082.1998 3083.3922 3086.0707 3100.3716 3114.1258 3126.7968 3138.9310 3157.6117 3438.2387 3564.3244 3.6558 3.7910 1.7254 2.9348 2.6176 1.3109 2.1102 1.1008 2.2034 2.6407 3.3236 1.0834 3.4293 3.7938 4.2015 4.0240 2.7546 3.3339 1.8334 6.3512 2.7027 2.8669 2.6017 1.9892 1.6294 1.9583 1.7896 1.3738 1.4696 1.3045 1.3626 1.4925 1.4632 1.3794 1.4046 6.2464 5.1013 1.3134 2.8872 1.0797 2.9940 1.8741 2.7671 1.0557 1.2721 1.2126 1.3203 1.2150 1.2094 1.4074 1.1672 1.1932 4.7509 2.1082 1.0792 1.0553 1.0613 1.0514 1.0758 1.0938 1.8965 5.4812 5.8428 1.0861 1.0580 1.0340 1.0344 1.0605 1.0994 1.1049 1.0982 1.0978 1.0983 1.0984 1.0877 1.0856 1.0903 1.0955 1.1014 1.0444 1.0969 0.0006 0.0021 0.0039 0.0148 0.0201 0.0107 0.0211 0.0195 0.0465 0.0623 0.0824 0.0398 0.1390 0.2077 0.2846 0.3558 0.2494 0.4466 0.3925 1.4167 0.6276 0.7774 0.7464 0.5740 0.4799 0.5998 0.5896 0.5202 0.5645 0.5656 0.5954 0.7107 0.7102 0.6888 0.7897 3.5901 2.9555 0.7688 1.7800 0.6993 2.0382 1.2788 1.9787 0.8558 1.0722 1.0251 1.2370 1.1911 1.2042 1.4253 1.2363 1.2662 5.2068 2.4983 1.2930 1.2984 1.3084 1.3125 1.3485 1.3901 2.4190 8.0305 8.7799 1.7229 5.4448 5.4072 5.4133 5.5776 5.8679 6.0555 6.1420 6.1446 6.1522 6.1633 6.1598 6.2030 6.2804 6.3597 6.4704 7.2745 8.2105 0.1659 0.8502 2.5593 0.6818 0.1536 0.1500 0.0842 0.0573 0.4614 0.6663 2.4476 56.5068 8.2869 6.2978 4.6088 8.3159 0.0719 16.7495 181.5785 1.3853 171.5455 0.1596 8.5378 6.0149 82.9975 11.6416 44.1285 15.9381 26.8766 17.0349 33.3184 81.4867 109.5584 0.9276 0.0601 0.5248 60.2784 0.0504 1.2117 13.7941 20.6081 2.7513 38.7635 0.1292 8.3939 6.9113 3.0313 36.6660 21.1007 20.4363 3.4736 3.4879 1.2824 13.2159 4.7623 4.5373 3.2573 8.1856 13.9083 7.0435 2.6756 0.0376 0.0605 32.7243 16.6676 18.4681 10.0479 42.8437 6.8221 48.0422 4.3068 33.2885 14.5216 26.1588 12.9004 3.5295 5.2210 49.5185 32.8340 1.6161 0.0300 14 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.03 0.02 0.01 0.13 -0.01 -0.03 0.01 -0.01 0.01 -0.02 0.00 0.02 -0.05 0.02 -0.04 -0.07 0.03 0.03 0.08 0.09 -0.18 0.03 -0.11 0.20 -0.06 0.09 -0.19 0.04 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