Gaussian 09 GINC-KIMIK2104 CBGUSER 000008119 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 86.07090000000001 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5430.inp" -scrdir="/scratch/" chk=000008119.chk nprocshared=8 mem=21GB #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 000008119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 7 20 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.4563 1.4587 1.0199 1.5276 1.5265 1.0974 1.0972 1.5262 1.096 1.0973 1.5282 1.0973 1.0981 1.5297 1.0975 1.0972 1.0962 1.097 1.0966 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 1 1 1 4 4 16 1 1 1 5 5 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 20 20 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 115.0006 109.7047 108.4806 115.3121 109.3482 108.5165 109.0622 108.1378 106.0601 112.3138 110.9249 107.4848 111.1668 108.041 106.6304 115.4657 107.9847 109.1452 108.3948 109.5564 105.8507 114.6022 108.5988 109.8842 107.5814 109.8444 105.9386 111.0589 112.6107 107.3874 112.1682 107.1476 106.0692 117.601 107.018 109.1278 108.4135 108.139 105.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 20 20 20 6 6 6 20 20 20 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 16 17 4 16 17 5 18 19 5 18 19 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 90.7107 -36.0419 -152.4408 -146.7064 86.5411 -29.8578 -40.8065 -162.9999 82.7772 -164.0442 73.7624 -40.4604 -68.6259 56.4594 172.6713 54.6711 179.7564 -64.0316 169.9367 -64.978 51.234 53.7697 175.2414 -70.1339 -69.6786 51.7931 166.4178 175.4115 -63.1169 51.5079 84.6071 -155.0875 -39.6314 -40.3454 79.9601 -164.5838 -157.0179 -36.7124 78.7437 -74.2318 52.7638 168.7729 164.5177 -68.4868 47.5223 49.4561 176.4517 -67.5393 -39.7467 81.7286 -163.8279 -160.6144 -39.1391 75.3044 84.5129 -154.0118 -39.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2346 NPrTT= 11511 LenC2= 2329 LenP2D= 8837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.52D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00460 0.00592 0.00724 0.01522 0.02372 0.02897 0.03602 0.03757 0.04438 0.04736 0.04792 0.04833 0.05389 0.05649 0.05933 0.06344 0.07273 0.07534 0.08409 0.08555 0.08713 0.08812 0.08871 0.09484 0.10159 0.12395 0.12564 0.13020 0.13464 0.14965 0.16914 0.21228 0.21903 0.28339 0.28662 0.29326 0.29653 0.30078 0.33857 0.33936 0.33967 0.33981 0.33987 0.33994 0.34021 0.34028 0.34048 0.34111 0.34150 0.35053 0.36525 0.37418 0.44370 RFO step: Lambda=-1.68935918D-07. 1 2 3 0.00199731 0.00000346 0.00000000 0.00000319 0.00000172 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.78995 2.78617 1.93432 2.93211 2.92324 2.09944 2.09600 2.93022 2.09247 2.09503 2.92929 2.09918 2.09270 2.92923 2.09362 2.09487 2.10901 2.09336 2.09642 2.11701 2.08679 1.98702 1.97010 2.01399 1.88681 1.90558 1.90644 1.89103 1.85347 1.97340 1.91746 1.88680 1.91470 1.89898 1.86932 2.00708 1.89749 1.91087 1.90373 1.86677 1.87349 2.00822 1.92408 1.89109 1.87055 1.91433 1.84914 1.95432 1.96244 1.88468 1.91698 1.88697 1.85386 1.97630 1.87185 1.97533 1.90094 1.87433 1.86078 1.59924 -0.56897 -2.60851 -2.28089 1.83408 -0.20545 -0.74723 -2.84473 1.39120 3.12630 1.02879 -1.01846 -1.21834 0.92705 2.96139 0.92148 3.06687 -1.18198 2.93063 -1.20716 0.82717 0.89975 3.03945 -1.20197 -1.22958 0.91012 2.95188 3.04172 -1.10176 0.93999 1.51794 -2.64773 -0.63148 -0.62898 1.48853 -2.77840 -2.66873 -0.55122 1.46503 -1.20698 0.98638 3.00212 2.93986 -1.14996 0.86577 0.91881 3.11217 -1.15528 -0.68701 1.39385 -2.88060 -2.83336 -0.75251 1.25623 1.44999 -2.75235 -0.74361 0.00007 0.00006 0.00003 -0.00004 -0.00004 0.00003 -0.00001 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00010 -0.00012 0.00004 -0.00012 -0.00007 0.00009 0.00000 -0.00025 0.00009 0.00018 -0.00031 0.00009 0.00008 0.00025 0.00013 0.00003 0.00024 0.00009 0.00000 0.00023 -0.00045 0.00033 -0.00003 0.00041 -0.00023 -0.00025 -0.00017 0.00008 0.00015 0.00045 0.00039 -0.00044 0.00028 -0.00065 -0.00007 -0.00008 0.00002 -0.00003 -0.00005 0.00020 -0.00006 0.00073 -0.00045 -0.00032 -0.00045 0.00013 0.00035 0.00009 -0.00024 0.00014 -0.00011 0.00015 -0.00002 0.00044 -0.00015 -0.00007 0.00005 -0.00031 0.00005 0.00049 0.00076 0.00083 0.00030 0.00057 0.00064 -0.00196 -0.00218 -0.00210 -0.00192 -0.00213 -0.00205 0.00026 0.00122 0.00110 0.00014 0.00110 0.00098 0.00006 0.00102 0.00090 0.00010 0.00000 -0.00007 0.00025 0.00015 0.00007 0.00013 0.00003 -0.00005 -0.00215 -0.00257 -0.00258 -0.00317 -0.00359 -0.00360 -0.00287 -0.00329 -0.00330 0.00008 -0.00025 -0.00025 0.00015 -0.00019 -0.00018 0.00013 -0.00020 -0.00020 0.00268 0.00279 0.00271 0.00311 0.00322 0.00313 0.00287 0.00299 0.00290 0.00015 0.00011 0.00000 0.00004 -0.00007 0.00004 -0.00003 0.00000 -0.00006 -0.00004 0.00014 -0.00009 -0.00005 0.00010 -0.00008 0.00002 -0.00009 -0.00008 -0.00008 -0.00012 -0.00035 -0.00051 -0.00025 0.00014 -0.00008 0.00001 0.00009 -0.00005 -0.00012 -0.00011 0.00007 -0.00005 0.00017 -0.00002 -0.00006 -0.00015 -0.00006 0.00009 0.00021 -0.00020 0.00013 0.00003 0.00003 -0.00008 0.00027 -0.00010 -0.00018 -0.00043 -0.00011 0.00011 0.00020 0.00021 0.00007 -0.00024 -0.00015 0.00009 0.00029 -0.00009 0.00013 0.00141 0.00157 0.00148 -0.00015 0.00001 -0.00008 -0.00309 -0.00321 -0.00332 -0.00145 -0.00156 -0.00168 -0.00094 -0.00075 -0.00081 -0.00080 -0.00061 -0.00067 -0.00099 -0.00079 -0.00086 0.00004 0.00015 0.00033 -0.00002 0.00010 0.00028 0.00011 0.00023 0.00040 -0.00044 -0.00004 -0.00028 -0.00058 -0.00018 -0.00042 -0.00059 -0.00019 -0.00043 0.00078 0.00047 0.00077 0.00080 0.00050 0.00080 0.00065 0.00035 0.00065 0.00240 0.00226 0.00251 0.00214 0.00200 0.00225 0.00225 0.00211 0.00236 0.00005 -0.00002 0.00004 -0.00007 -0.00013 0.00012 -0.00003 -0.00025 0.00003 0.00014 -0.00017 -0.00001 0.00003 0.00035 0.00005 0.00005 0.00015 0.00001 -0.00009 0.00011 -0.00080 -0.00018 -0.00028 0.00055 -0.00031 -0.00024 -0.00009 0.00004 0.00002 0.00033 0.00046 -0.00049 0.00045 -0.00067 -0.00013 -0.00023 -0.00004 0.00006 0.00016 0.00000 0.00007 0.00076 -0.00041 -0.00040 -0.00018 0.00003 0.00017 -0.00034 -0.00035 0.00025 0.00009 0.00036 0.00005 0.00019 -0.00030 0.00002 0.00034 -0.00040 0.00017 0.00191 0.00232 0.00231 0.00016 0.00058 0.00056 -0.00505 -0.00538 -0.00542 -0.00336 -0.00370 -0.00373 -0.00068 0.00048 0.00029 -0.00066 0.00050 0.00031 -0.00092 0.00023 0.00005 0.00014 0.00016 0.00026 0.00023 0.00025 0.00035 0.00023 0.00025 0.00035 -0.00259 -0.00261 -0.00285 -0.00375 -0.00377 -0.00401 -0.00346 -0.00348 -0.00373 0.00086 0.00022 0.00053 0.00095 0.00031 0.00062 0.00079 0.00014 0.00045 0.00508 0.00505 0.00522 0.00524 0.00522 0.00538 0.00512 0.00510 0.00526 2.79000 2.78615 1.93437 2.93203 2.92310 2.09956 2.09598 2.92997 2.09250 2.09518 2.92913 2.09918 2.09273 2.92957 2.09367 2.09492 2.10916 2.09336 2.09634 2.11712 2.08599 1.98684 1.96982 2.01454 1.88650 1.90534 1.90636 1.89107 1.85349 1.97373 1.91793 1.88631 1.91514 1.89831 1.86919 2.00685 1.89745 1.91093 1.90389 1.86677 1.87356 2.00898 1.92367 1.89069 1.87037 1.91436 1.84931 1.95398 1.96209 1.88493 1.91707 1.88733 1.85391 1.97649 1.87155 1.97536 1.90128 1.87394 1.86095 1.60114 -0.56665 -2.60620 -2.28073 1.83466 -0.20489 -0.75228 -2.85012 1.38579 3.12294 1.02510 -1.02219 -1.21902 0.92752 2.96168 0.92083 3.06737 -1.18166 2.92971 -1.20693 0.82722 0.89989 3.03961 -1.20172 -1.22934 0.91037 2.95223 3.04196 -1.10151 0.94035 1.51535 -2.65034 -0.63433 -0.63273 1.48476 -2.78242 -2.67219 -0.55470 1.46131 -1.20612 0.98661 3.00264 2.94081 -1.14965 0.86639 0.91959 3.11232 -1.15483 -0.68193 1.39890 -2.87538 -2.82812 -0.74729 1.26161 1.45511 -2.74725 -0.73835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000020 0.008111 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.472740e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 7 20 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.4764 1.4744 1.0236 1.5516 1.5469 1.111 1.1092 1.5506 1.1073 1.1086 1.5501 1.1108 1.1074 1.5501 1.1079 1.1086 1.116 1.1078 1.1094 1.1203 -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 = -0.0001|-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 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 6 6 7 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 1 1 1 4 4 16 1 1 1 5 5 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 20 20 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 119.5643 113.8476 112.8787 115.3932 108.1062 109.1818 109.2312 108.3483 106.1959 113.0676 109.8626 108.1059 109.7041 108.8035 107.104 114.9972 108.718 109.4848 109.0755 106.9582 107.343 115.0626 110.2419 108.3516 107.1746 109.6832 105.9481 111.9745 112.4397 107.9841 109.8349 108.1153 106.2182 113.2335 107.2491 113.1783 108.9157 107.3915 106.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 20 20 20 6 6 6 20 20 20 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 16 17 4 16 17 5 18 19 5 18 19 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 91.6296 -32.5998 -149.4564 -130.6856 105.085 -11.7716 -42.8131 -162.9912 79.7101 179.1236 58.9454 -58.3533 -69.8058 53.1159 169.6749 52.7971 175.7187 -67.7223 167.9129 -69.1654 47.3936 51.5521 174.1479 -68.8681 -70.4495 52.1463 169.1303 174.2779 -63.1264 53.8577 86.9718 -151.7039 -36.1811 -36.0377 85.2865 -159.1907 -152.9069 -31.5826 83.9401 -69.1549 56.5157 172.0086 168.4415 -65.888 49.605 52.6438 178.3143 -66.1927 -39.3627 79.8615 -165.0464 -162.3398 -43.1157 71.9764 83.0781 -157.6978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 86.07090000000001 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19 H 1S 2S 20 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15935 0.83099 0.83752 0.74401 0.96411 0.91909 1.17588 0.12710 0.08322 0.42679 1.17428 0.81423 0.72734 0.59931 0.89499 0.86797 0.90879 0.15489 0.06995 0.19023 1.17426 0.81425 0.72546 0.61503 0.86625 0.90379 0.90790 0.05487 0.12644 0.16840 1.17428 0.81419 0.72968 0.58635 0.87943 0.87502 0.91781 0.09032 0.10321 0.17641 1.17426 0.81422 0.72749 0.59933 0.88185 0.89251 0.90323 0.07564 0.17171 0.17369 1.17429 0.81425 0.73430 0.60905 0.84068 0.92308 0.88825 0.06827 0.17800 0.19212 1.17429 0.81424 0.73436 0.59763 0.89561 0.82484 0.92965 0.16731 0.08493 0.22177 0.51954 0.29180 0.52046 0.27802 0.51624 0.27221 0.52049 0.29213 0.51959 0.30113 0.51532 0.27342 0.51868 0.26871 0.51976 0.27932 0.52223 0.28696 0.52232 0.27512 0.52281 0.25578 0.52465 0.28770 0.51524 0.22612 0.5435 0.1738 -1.0126 1.1623 -43.1487 -42.8613 -46.5580 1.0358 -0.5458 -1.1033 1.0406 1.3280 -2.3686 1.0358 -0.5458 -1.1033 6.6956 6.5529 0.9267 4.7639 4.3327 2.6133 -1.2235 -1.4391 0.7111 -0.5038 -474.6154 -422.1246 -118.3930 11.7797 4.6700 9.2255 3.2307 0.4152 0.3974 -145.1048 -99.9267 -98.6370 -0.1261 2.9776 -1.0700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.173475 0.000000 2.939701 1.551604 0.000000 2.509038 1.546910 2.618959 0.000000 2.525793 2.587897 1.550604 3.252429 0.000000 1.476376 2.611965 3.116260 1.550116 2.985729 0.000000 1.474377 3.423873 2.616002 3.400857 1.550081 2.549800 0.000000 3.716403 1.110976 2.170987 2.181590 2.756941 2.946497 3.782467 0.000000 4.104700 1.109158 2.183716 2.168728 3.524756 3.540282 4.415854 1.775360 0.000000 2.835825 2.191128 1.107286 2.829253 2.188206 3.331565 2.711158 3.091892 2.580765 0.000000 4.025568 2.169272 1.108645 3.537196 2.177535 4.175273 3.503404 2.530951 2.413179 1.782487 0.000000 3.445617 2.174805 3.550242 1.110839 4.182797 2.182275 4.389078 2.450023 2.507555 3.861810 4.334922 0.000000 2.668327 2.182223 2.943559 1.107411 3.779315 2.151882 3.727903 3.090275 2.456428 2.726245 3.853687 1.787097 0.000000 3.425606 3.491794 2.195576 4.323012 1.107898 4.068384 2.155085 3.600011 4.291177 2.704174 2.360751 5.256672 4.776326 0.000000 2.976500 2.647291 2.171561 3.321517 1.108557 2.981975 2.188423 2.363622 3.651316 3.067695 2.658809 4.033076 4.115587 1.769536 0.000000 2.164051 2.848317 3.378387 2.195999 2.923550 1.116040 2.719524 2.749812 3.871039 3.893522 4.317199 2.560531 3.085109 3.960210 2.521038 0.000000 2.101601 3.534284 4.168486 2.167444 4.061885 1.107758 3.400523 3.866462 4.327308 4.255042 5.235214 2.423788 2.499540 5.123835 4.038219 1.778556 0.000000 2.091537 4.109535 3.023673 4.141300 2.179081 3.432716 1.109378 4.626428 4.969914 2.773083 3.785454 5.202601 4.219473 2.367180 3.070888 3.779282 4.183707 0.000000 2.174627 4.230982 3.532416 4.160351 2.166990 3.037534 1.120273 4.353883 5.290268 3.788667 4.323343 5.021999 4.630730 2.540930 2.385314 2.866942 3.755489 1.787865 0.000000 1.023600 4.150079 3.920273 3.286304 3.431299 2.109368 2.096430 4.700905 5.034400 3.674882 4.996031 4.113537 3.270306 4.216236 3.879370 2.794303 2.244596 2.413862 2.506395 0.000000 3.2097451 2.8583477 1.7287819 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2346 NPrTT= 11511 LenC2= 2327 LenP2D= 8797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.91D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -290.549466619337 -290.594038882498 -0.044572263162 -290.752884316469 -0.158845433970 -290.753504109623 -0.000619793154 -290.755120204429 -0.001616094807 -290.755149948953 -0.000029744523 -290.755150205430 -0.000000256477 -290.755295559390 -0.000145353960 -290.755295694853 -0.000000135464 -290.755295695615 -0.000000000762 -290.755295699670 -0.000000004055 -290.755295699837 -0.000000000167 -290.755295699837 0.000000000000 -290.755295699839 -0.000000000002 -290.755295700 14 2.896431635518e+02 -1.343047645211e+03 4.288030660504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11834493. IVT= 47582 IEndB= 47582 NGot= 2818572288 MDV= 2807683211 LenX= 2807683211 LenY= 2807673554 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13839821e-01 6.83590992e-02 -3.98396518e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001597310 0.003074361 0.005542251 -0.005069627 0.000662622 0.003893536 -0.004347733 -0.004621682 -0.004289623 -0.007601805 0.001432241 -0.003823343 0.003066758 0.000975360 0.002577926 -0.008116951 0.011061467 0.009070697 0.015077886 -0.007870165 0.003666160 0.000082544 -0.002783666 -0.007885715 -0.007655229 -0.001237063 0.002742992 0.002295309 0.002438125 0.006385034 -0.002945880 -0.007514821 0.000688192 -0.006937976 0.004533171 -0.004292782 0.004829448 0.002478591 0.005181366 0.005720007 -0.004271674 -0.000566428 -0.004119796 0.000444543 -0.005989106 -0.002113717 -0.004148420 -0.013171266 -0.000025560 0.007460533 -0.000423343 0.004184793 -0.003651410 0.006598585 0.009707125 -0.003797173 -0.011747440 0.005567716 0.005335059 0.005842307 0.015077886 0.005738711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -290.762165566753 -290.762200453139 -0.000034886387 -290.762200288194 0.000000164945 -290.762400057300 -0.000199769106 -290.762400227416 -0.000000170116 -290.762400247831 -0.000000020415 -290.762400285322 -0.000000037491 -290.762400285537 -0.000000000215 -290.762400285568 -0.000000000031 -290.762400285575 -0.000000000007 -290.762400286 10 2.891405928229e+02 -1.333939882620e+03 4.246074550256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11833579. IVT= 47582 IEndB= 47582 NGot= 2818572288 MDV= 2807683211 LenX= 2807683211 LenY= 2807673554 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= 4656 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 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 -13.963431 -9.908883 -9.908609 -9.882513 -9.878840 -9.877220 -9.875035 -0.805175 -0.702499 -0.680880 -0.595551 -0.580765 -0.492144 -0.489572 -0.443324 -0.407085 -0.384061 -0.372198 -0.360772 -0.350810 -0.334197 -0.306531 -0.290118 -0.277292 -0.267172 -0.263651 -0.258029 -0.148478 0.072936 0.102462 0.105685 0.116637 0.124428 0.131771 0.138529 0.144492 0.159750 0.171865 0.178386 0.180383 0.194181 0.213786 0.216485 0.220156 0.229426 0.246681 0.254619 0.263026 0.290535 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2.232229 2.167089 1.473903 1.988628 1.968858 2.312621 2.183846 2.655315 2.920617 2.986979 2.955567 3.042980 3.079717 3.044446 2.866083 2.584830 2.573541 2.660459 2.646368 2.642411 2.698435 2.703799 2.815248 2.751983 2.842373 2.992741 3.301916 57.417430 57.408605 57.404156 57.386749 57.377815 57.380714 80.073090 2.891405928229D+02 PT347.100S 2017-04-16T02:13:06.000+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 N C C C C C C H H H H H H H H H H H H H -0.268049 -0.401978 -0.356630 -0.346711 -0.413943 -0.422305 -0.444630 0.188656 0.201522 0.211546 0.187377 0.179280 0.211255 0.212613 0.200916 0.190811 0.202560 0.221414 0.187652 0.258643 0.00000 -9.87722 -9.87504 -0.80517 -0.70250 -0.68088 -0.59555 -0.58077 -0.49214 -0.48957 -0.44332 -0.40708 -0.38406 -0.37220 -0.36077 -0.35081 -0.33420 -0.30653 -0.29012 -0.27729 -0.26717 -0.26365 -0.25803 -0.14848 0.07294 0.10246 0.10568 0.11664 0.12443 0.13177 0.13853 0.14449 0.15975 0.17186 0.17839 0.18038 0.19418 0.21379 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-1.02845 -1.08970 1.13799 0.94342 -0.71061 0.82928 -0.23291 -1.15993 0.10410 -0.10037 -0.24781 0.07485 0.11946 -0.07615 -0.11454 0.06391 0.47845 -0.10470 0.11841 0.61671 0.06368 -0.06489 -0.01588 0.02142 0.00681 -0.01098 -0.05405 -0.05155 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15925 0.83121 0.82308 0.72684 0.98341 0.93437 1.15229 0.18168 0.11804 0.40583 1.17433 0.81425 0.72629 0.61721 0.88570 0.85749 0.90060 0.15752 0.07376 0.18493 1.17431 0.81427 0.72415 0.63285 0.85504 0.89568 0.89909 0.05838 0.12282 0.16900 1.17434 0.81421 0.72907 0.59808 0.86998 0.86507 0.90998 0.08697 0.10723 0.17569 1.17432 0.81423 0.72686 0.61308 0.86953 0.88679 0.89373 0.07351 0.17407 0.17395 1.17436 0.81430 0.73214 0.62456 0.82636 0.90913 0.88249 0.06863 0.17247 0.19522 1.17437 0.81429 0.73326 0.61037 0.88420 0.80818 0.92176 0.16294 0.07857 0.21204 0.51403 0.30437 0.51523 0.28676 0.51126 0.28274 0.51555 0.30266 0.51366 0.31061 0.51232 0.28845 0.51457 0.28080 0.51524 0.28784 0.51390 0.29807 0.51737 0.28414 0.51704 0.27497 0.51484 0.30374 0.50785 0.22798 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C H H H H H H H H H H H H H -0.316013 -0.392086 -0.345579 -0.330616 -0.400075 -0.399665 -0.399988 0.181606 0.198010 0.206003 0.181785 0.175733 0.199233 0.204634 0.196923 0.188032 0.198482 0.207994 0.181418 0.264168 0.00000 2.18577399e-01 1.45141408e-01 -2.09976454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5556 0.3689 -0.5337 0.8542 -43.5474 -42.8141 -46.0839 0.9305 0.4914 -0.0716 0.6010 1.3344 -1.9355 0.9305 0.4914 -0.0716 5.8941 7.7698 3.1444 4.5734 3.3644 4.4996 -0.0166 0.2276 2.9294 1.2611 -497.4341 -427.5325 -120.7297 14.9204 8.3615 14.9985 6.3899 3.3037 2.7427 -150.8819 -102.4630 -98.6185 2.2281 5.8514 2.5663 0 -290.7624003 6.191E-9 4.582E-5 0.4468521,0.9921108,-1.4389628,0.6918126,0.3653516,-0.0532376 C01[X(C6H13N1)] 0.2185774 0.1451414 -0.2099765 @ -0.000081848 -0.000058516 0.000190125 0.000036029 0.000057060 0.000054869 0.000009500 0.000051601 -0.000025910 -0.000038221 -0.000025008 0.000010371 -0.000052131 0.000000221 0.000035728 -0.000037575 0.000086152 -0.000120067 0.000118556 -0.000062821 -0.000055656 0.000008047 -0.000012688 -0.000023603 0.000010046 0.000004845 0.000004795 -0.000004462 -0.000018772 0.000023638 -0.000011245 -0.000008928 -0.000009027 0.000013371 -0.000017265 -0.000006725 0.000030076 0.000011458 0.000002892 -0.000012102 -0.000012330 0.000040884 -0.000017741 -0.000014311 -0.000010344 0.000016616 -0.000025103 -0.000025608 0.000030063 -0.000013087 -0.000007128 -0.000001625 0.000045191 -0.000010288 -0.000051751 -0.000008537 -0.000042132 0.000036395 0.000020840 -0.000026813 86.07090000000001 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000008119 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5077.inp" -scrdir="/scratch/" chk=000008119-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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| 0.000234 0.000060 0.026603 0.009386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.093909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 329.4294122360 96 220 96 28 28 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 20 20 20 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 86.07090000000001 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.173475 0.000000 2.939701 1.551604 0.000000 2.509039 1.546911 2.618959 0.000000 2.525793 2.587897 1.550604 3.252430 0.000000 1.476377 2.611966 3.116261 1.550115 2.985730 0.000000 1.474377 3.423873 2.616001 3.400858 1.550081 2.549800 0.000000 3.716403 1.110977 2.170987 2.181590 2.756941 2.946497 3.782467 0.000000 4.104700 1.109158 2.183717 2.168729 3.524757 3.540282 4.415854 1.775360 0.000000 2.835824 2.191128 1.107286 2.829254 2.188206 3.331565 2.711158 3.091892 2.580766 0.000000 4.025568 2.169272 1.108645 3.537197 2.177535 4.175273 3.503403 2.530951 2.413180 1.782487 0.000000 3.445618 2.174806 3.550242 1.110839 4.182798 2.182275 4.389079 2.450024 2.507555 3.861811 4.334922 0.000000 2.668327 2.182224 2.943559 1.107411 3.779315 2.151882 3.727903 3.090275 2.456428 2.726246 3.853687 1.787098 0.000000 3.425606 3.491795 2.195577 4.323013 1.107898 4.068384 2.155085 3.600011 4.291177 2.704174 2.360750 5.256672 4.776326 0.000000 2.976500 2.647292 2.171562 3.321517 1.108558 2.981976 2.188424 2.363622 3.651317 3.067695 2.658809 4.033076 4.115587 1.769536 0.000000 2.164051 2.848317 3.378386 2.195998 2.923550 1.116040 2.719524 2.749811 3.871039 3.893522 4.317199 2.560531 3.085109 3.960210 2.521038 0.000000 2.101602 3.534284 4.168486 2.167444 4.061885 1.107757 3.400523 3.866462 4.327308 4.255042 5.235214 2.423788 2.499540 5.123835 4.038220 1.778556 0.000000 2.091537 4.109535 3.023672 4.141299 2.179080 3.432716 1.109377 4.626427 4.969914 2.773083 3.785453 5.202601 4.219472 2.367180 3.070887 3.779281 4.183707 0.000000 2.174627 4.230983 3.532416 4.160352 2.166990 3.037535 1.120273 4.353883 5.290268 3.788667 4.323343 5.022000 4.630730 2.540930 2.385314 2.866942 3.755490 1.787864 0.000000 1.023600 4.150079 3.920273 3.286304 3.431299 2.109368 2.096431 4.700905 5.034400 3.674882 4.996030 4.113537 3.270306 4.216236 3.879370 2.794303 2.244597 2.413862 2.506395 0.000000 C6H13N 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 86.07090000000001 AuxInfo=1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.2097447 2.8583472 1.7287816 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= 2346 NPrTT= 11511 LenC2= 2327 LenP2D= 8797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.91D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -290.572050967239 -290.612081791259 -0.040030824020 -290.759867891960 -0.147786100701 -290.760451411139 -0.000583519179 -290.762304099270 -0.001852688131 -290.762330039336 -0.000025940066 -290.762330441719 -0.000000402383 -290.762387152798 -0.000056711078 -290.762387396646 -0.000000243848 -290.762387393596 0.000000003050 -290.762387403678 -0.000000010082 -290.762387403887 -0.000000000210 -290.762387403923 -0.000000000035 -290.762387403923 0.000000000000 -290.762387404 14 2.891405797390e+02 -1.333939894158e+03 4.246075147791e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11833743. IVT= 47746 IEndB= 47746 NGot= 4160749568 MDV= 4149860327 LenX= 4149860327 LenY= 4149850670 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= 4656 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11834371. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.02D-15 1.59D-09 XBig12= 5.99D+01 1.90D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.02D-15 1.59D-09 XBig12= 2.11D+00 2.38D-01. 60 vectors produced by pass 2 Test12= 3.02D-15 1.59D-09 XBig12= 2.95D-03 7.05D-03. 60 vectors produced by pass 3 Test12= 3.02D-15 1.59D-09 XBig12= 3.99D-07 7.25D-05. 22 vectors produced by pass 4 Test12= 3.02D-15 1.59D-09 XBig12= 1.95D-11 3.83D-07. 2 vectors produced by pass 5 Test12= 3.02D-15 1.59D-09 XBig12= 1.04D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 264 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.483 1.361 71.812 -0.653 0.381 60.014 109.438 2.595 105.645 -2.652 2.124 102.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT287.400S 2017-04-16T02:14:08.000+02:00 -13.96343 -9.90889 -9.90861 -9.88251 -9.87884 -9.87723 -9.87503 -0.80517 -0.70250 -0.68088 -0.59555 -0.58076 -0.49214 -0.48957 -0.44333 -0.40708 -0.38406 -0.37219 -0.36077 -0.35081 -0.33420 -0.30653 -0.29012 -0.27729 -0.26717 -0.26365 -0.25803 -0.14847 0.07293 0.10246 0.10569 0.11665 0.12443 0.13178 0.13853 0.14450 0.15976 0.17187 0.17840 0.18038 0.19418 0.21379 0.21648 0.22017 0.22943 0.24668 0.25462 0.26304 0.29055 0.30540 0.31466 0.32143 0.33111 0.36216 0.37010 0.38859 0.39770 0.40253 0.43376 0.44166 0.46604 0.47966 0.49864 0.51246 0.55662 0.58961 0.65199 0.74736 0.80207 0.85015 0.89054 0.91693 0.96085 0.97958 0.99668 1.00351 1.01674 1.09813 1.10330 1.11698 1.13005 1.14960 1.15905 1.17536 1.22500 1.31580 1.38842 1.44427 1.53272 22.47815 22.55723 22.59781 22.65798 22.68340 22.69134 31.50769 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 N C C C C C C H H H H H H H H H H H H H -0.316112 -0.391870 -0.345770 -0.330603 -0.400105 -0.399720 -0.399740 0.181550 0.197986 0.206060 0.181787 0.175723 0.199223 0.204642 0.196899 0.188034 0.198513 0.207962 0.181370 0.264172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.051940 -0.012335 0.042077 0.044342 0.001437 -0.013173 -0.010408 0.00000 1.89085006e-01 -1.86608148e-01 2.06014436e-01 7.54830342e+01 1.36117579e+00 7.18118662e+01 -6.53423302e-01 3.81180436e-01 6.00138559e+01 -16.3307 -12.3414 -0.0011 -0.0010 -0.0003 8.4879 120.9812 176.0332 269.1297 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 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 120.7744 176.0119 269.1202 295.9951 314.8195 396.5393 425.6819 479.6261 587.8902 736.8626 804.5153 814.7615 848.7054 876.2480 898.1480 964.6434 1010.1621 1025.3028 1043.7270 1103.7232 1132.8999 1168.4960 1192.1592 1210.4214 1231.2224 1238.1795 1272.2759 1289.5640 1330.4722 1334.6490 1343.5636 1349.8598 1356.4423 1376.0616 1442.4996 1454.9065 1458.1685 1462.1147 1465.4015 1478.8415 1490.3201 2844.2522 2894.5652 2948.4396 2963.8144 2970.3606 2976.0896 2981.0233 3007.8145 3013.1809 3030.4256 3033.0927 3042.4837 3505.6441 2.0125 1.9959 1.9625 2.1067 2.2235 2.6358 1.4760 1.4854 1.8662 2.4999 1.5183 1.8193 2.7895 1.9819 1.6985 2.1795 1.3981 2.0491 1.9988 1.8540 1.9933 1.2237 2.4265 1.4294 1.4928 1.1747 1.1713 1.1452 1.2485 1.3514 1.3712 1.4453 1.4346 1.3637 1.0992 1.1716 1.0936 1.0929 1.1747 1.0778 1.0909 1.0719 1.0690 1.0609 1.0634 1.0623 1.0760 1.0750 1.0971 1.0913 1.0995 1.1003 1.1007 1.0759 0.0173 0.0364 0.0837 0.1087 0.1298 0.2442 0.1576 0.2013 0.3800 0.7997 0.5790 0.7116 1.1838 0.8966 0.8073 1.1949 0.8405 1.2692 1.2829 1.3307 1.5074 0.9844 2.0319 1.2339 1.3333 1.0611 1.1171 1.1221 1.3021 1.4183 1.4584 1.5516 1.5552 1.5214 1.3475 1.4612 1.3700 1.3765 1.4862 1.3887 1.4275 5.1092 5.2771 5.4339 5.5035 5.5223 5.6148 5.6287 5.8476 5.8376 5.9491 5.9638 6.0031 7.7907 1.6774 0.5134 1.9898 11.3624 19.4472 4.4218 81.1217 1.3909 14.8795 1.3541 4.3329 7.3855 4.3039 3.0377 3.0438 6.6918 1.8576 3.3808 3.8282 1.2265 1.4146 5.2725 22.7394 0.5021 14.7995 2.0194 1.4564 1.8507 21.5656 4.4658 1.2047 1.4211 2.9731 1.8457 9.7059 7.3641 4.8341 10.7995 1.6028 17.3686 3.0377 149.5344 79.0602 25.6878 63.9273 33.6732 34.8804 36.9915 63.3423 82.1237 39.0166 26.6047 124.3142 0.2967 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.10 0.10 -0.04 0.01 -0.05 -0.02 0.06 0.08 0.03 0.02 -0.08 -0.02 -0.07 0.04 -0.01 0.04 0.08 0.00 0.03 -0.17 -0.14 -0.02 -0.05 0.00 0.00 -0.11 -0.01 0.22 0.05 0.00 0.06 0.23 -0.02 -0.01 -0.20 0.19 0.02 -0.09 -0.02 -0.06 0.17 -0.01 -0.25 0.02 -0.08 0.15 0.07 -0.02 0.04 0.18 -0.27 0.12 -0.34 0.27 0.14 -0.37 0.05 -0.14 0.25 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