Gaussian 09 GINC-KIMIK2078 CBGUSER 000263164 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,6,5,7,8,9,4,3,2,1/CRV:6.3,9.1/rA:23OO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s3s4;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24741.inp" -scrdir="/scratch/" chk=000263164.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000263164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 4 7 9 8 9 20 5 8 11 6 12 13 7 14 15 16 17 18 19 10 21 22 23 1.4491 1.4508 1.2207 1.478 1.3983 1.0172 1.5382 1.5431 1.1103 1.5388 1.1047 1.1027 1.5351 1.1033 1.1037 1.1014 1.1015 1.1126 1.1173 1.5037 1.1025 1.0976 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 9 1 1 1 5 5 8 4 4 4 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 3 3 3 4 4 18 2 2 3 9 9 9 21 21 22 1 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 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 9 20 20 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 4 18 19 18 19 19 3 10 10 21 22 23 22 23 23 109.891 120.6725 115.0555 122.2129 106.8313 108.3485 103.2843 112.6141 113.5261 111.5609 105.6048 110.4931 112.4173 110.8313 111.646 105.9417 105.6975 111.2723 110.9774 111.3297 111.4035 106.2559 107.6932 106.9187 104.048 113.1004 114.0194 110.3673 110.3139 108.6216 109.6896 110.3504 110.5156 107.2805 120.9797 123.9638 115.014 109.7338 112.4254 112.2538 107.0508 107.0957 108.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 9 9 9 20 20 20 8 8 20 20 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 2 2 2 3 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 5 8 11 6 16 17 4 18 19 4 18 19 2 10 2 10 6 12 13 6 12 13 6 12 13 3 18 19 3 18 19 3 18 19 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 -21.8146 99.7581 -141.8094 17.6579 -104.1782 139.0069 110.6097 -128.3228 -11.354 -53.4244 67.643 -175.3881 7.3449 -174.9384 170.2165 -12.0668 17.0407 -102.864 139.0131 -101.7943 138.301 20.1782 130.2151 10.3104 -107.8125 58.9717 -61.0592 -179.5537 176.9168 56.8859 -61.6086 -54.0671 -174.098 67.4075 -6.516 114.4726 -127.4288 113.166 -125.8454 -7.7469 -128.9837 -7.9951 110.1035 -6.2045 111.7107 -121.1087 -127.1558 -9.2406 117.94 114.431 -127.6539 -0.4733 2.2547 121.2697 -116.7071 -175.385 -56.37 65.6532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3547 LenP2D= 12470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.13D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00067 0.00234 0.00372 0.00547 0.01182 0.01829 0.02650 0.02721 0.03703 0.03897 0.04574 0.05074 0.05216 0.05313 0.05505 0.06022 0.06256 0.06745 0.06960 0.07040 0.07435 0.07776 0.08123 0.09074 0.09690 0.11207 0.11409 0.12668 0.15044 0.15533 0.15973 0.16294 0.16549 0.19410 0.21363 0.21666 0.21983 0.23226 0.24583 0.26485 0.26876 0.28874 0.29507 0.30522 0.32056 0.32230 0.32495 0.32670 0.33183 0.33315 0.33390 0.33411 0.33526 0.33612 0.33625 0.34027 0.34119 0.35176 0.37898 0.44884 0.46479 0.82766 RFO step: Lambda=-8.86487993D-08. 1 2 3 0.00252608 0.00000578 0.00000000 0.00001062 0.00001003 0.00001003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.83705 2.80456 2.40231 2.77017 2.61522 1.93268 2.92649 2.90898 2.08907 2.93511 2.08756 2.08607 2.91183 2.08798 2.08482 2.08477 2.09607 2.09684 2.08782 2.88652 2.08591 2.08581 2.08549 1.89870 2.14403 2.02211 2.11544 1.84964 1.87677 1.86273 1.98347 1.96952 1.91420 1.80965 1.92558 1.95467 1.92329 1.96414 1.88635 1.78345 1.93028 1.96536 1.92986 1.96381 1.89025 1.84290 1.87361 1.90613 1.98986 1.94139 1.90642 1.92211 1.92948 1.87228 1.90876 1.94305 1.88781 2.13650 2.13190 2.01478 1.90372 1.98127 1.90123 1.90167 1.87057 1.90222 -0.03979 2.08717 -2.14313 -0.36115 -2.49026 1.72797 2.31140 -1.86053 0.19416 -0.76993 1.34134 -2.88716 0.02989 -3.11145 3.10806 -0.03327 0.41852 -1.64059 2.54061 -1.63861 2.58546 0.48348 2.45102 0.39191 -1.71008 0.87910 -1.24452 2.95354 2.92049 0.79686 -1.28826 -1.14006 3.01949 0.93438 -0.62339 1.43125 -2.73440 1.43730 -2.79124 -0.67370 -2.73913 -0.68449 1.43305 0.60983 2.66224 -1.45589 -1.44512 0.60730 2.77235 2.72190 -1.50887 0.65619 1.04677 -3.11247 -0.98961 -2.09509 0.02886 2.15172 0.00009 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00003 0.00008 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00020 0.00031 -0.00006 0.00005 0.00004 -0.00001 -0.00045 0.00012 -0.00005 -0.00008 0.00004 -0.00003 0.00009 0.00002 -0.00002 0.00004 -0.00008 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00012 -0.00009 0.00005 0.00006 -0.00037 0.00046 -0.00045 -0.00003 0.00042 -0.00006 -0.00030 -0.00011 0.00017 0.00007 0.00009 0.00008 0.00005 -0.00015 0.00014 0.00011 -0.00008 -0.00006 0.00038 0.00035 -0.00044 -0.00033 0.00008 -0.00003 -0.00009 0.00002 0.00006 0.00025 -0.00013 -0.00012 -0.00012 0.00007 0.00005 0.00008 0.00001 -0.00009 0.00000 -0.00005 0.00005 -0.00563 -0.00562 -0.00569 0.00486 0.00486 0.00494 0.00119 0.00146 0.00137 0.00081 0.00108 0.00098 -0.00055 -0.00082 -0.00015 -0.00042 0.00418 0.00431 0.00418 0.00386 0.00400 0.00387 0.00363 0.00376 0.00363 -0.00054 -0.00067 -0.00060 -0.00071 -0.00084 -0.00077 -0.00023 -0.00036 -0.00029 -0.00132 -0.00123 -0.00133 -0.00158 -0.00149 -0.00159 -0.00138 -0.00129 -0.00138 -0.00213 -0.00163 -0.00187 -0.00203 -0.00153 -0.00176 -0.00197 -0.00147 -0.00171 0.00178 0.00185 0.00185 0.00206 0.00212 0.00212 0.00027 -0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00008 -0.00003 0.00001 -0.00011 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00015 0.00003 -0.00002 -0.00002 -0.00005 -0.00012 0.00002 0.00004 0.00005 0.00005 -0.00009 0.00017 -0.00006 0.00005 -0.00001 -0.00005 -0.00009 0.00008 0.00009 0.00002 0.00002 -0.00012 -0.00013 -0.00006 0.00017 0.00008 -0.00005 0.00000 0.00004 0.00005 0.00001 -0.00006 -0.00004 0.00001 -0.00002 -0.00014 0.00016 -0.00012 0.00012 0.00009 -0.00010 0.00001 0.00000 0.00058 0.00053 0.00054 -0.00088 -0.00087 -0.00093 -0.00063 -0.00065 -0.00061 -0.00044 -0.00046 -0.00042 0.00028 -0.00013 0.00008 -0.00034 -0.00006 -0.00015 -0.00017 0.00010 0.00001 0.00000 -0.00004 -0.00013 -0.00014 0.00014 0.00010 0.00015 0.00002 -0.00002 0.00003 0.00016 0.00011 0.00017 -0.00049 -0.00047 -0.00050 -0.00031 -0.00029 -0.00032 -0.00035 -0.00033 -0.00036 0.00086 0.00075 0.00077 0.00081 0.00069 0.00071 0.00093 0.00081 0.00083 -0.00094 -0.00108 -0.00094 -0.00053 -0.00066 -0.00052 0.00048 0.00029 -0.00003 0.00000 0.00002 0.00000 -0.00040 0.00012 -0.00008 -0.00016 0.00001 -0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00006 -0.00001 0.00004 0.00006 0.00003 -0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00004 -0.00038 0.00032 -0.00044 -0.00001 0.00047 -0.00001 -0.00034 0.00006 0.00008 0.00010 0.00006 0.00003 -0.00002 -0.00008 0.00022 0.00014 -0.00007 -0.00017 0.00027 0.00029 -0.00028 -0.00026 0.00003 -0.00003 -0.00005 0.00007 0.00007 0.00019 -0.00017 -0.00011 -0.00014 -0.00007 0.00021 -0.00004 0.00012 0.00000 -0.00010 -0.00004 0.00005 -0.00504 -0.00509 -0.00516 0.00397 0.00398 0.00401 0.00056 0.00081 0.00075 0.00038 0.00062 0.00057 -0.00026 -0.00095 -0.00007 -0.00075 0.00411 0.00415 0.00402 0.00397 0.00401 0.00387 0.00359 0.00363 0.00350 -0.00041 -0.00059 -0.00046 -0.00068 -0.00085 -0.00073 -0.00007 -0.00024 -0.00011 -0.00182 -0.00171 -0.00184 -0.00189 -0.00178 -0.00191 -0.00174 -0.00163 -0.00175 -0.00127 -0.00088 -0.00110 -0.00122 -0.00083 -0.00106 -0.00105 -0.00066 -0.00088 0.00084 0.00077 0.00092 0.00153 0.00145 0.00160 2.83753 2.80486 2.40228 2.77017 2.61524 1.93268 2.92609 2.90910 2.08899 2.93494 2.08757 2.08605 2.91179 2.08800 2.08481 2.08479 2.09600 2.09684 2.08786 2.88658 2.08594 2.08578 2.08544 1.89872 2.14397 2.02214 2.11548 1.84927 1.87709 1.86229 1.98346 1.96999 1.91419 1.80931 1.92564 1.95475 1.92339 1.96419 1.88638 1.78343 1.93020 1.96558 1.93000 1.96374 1.89008 1.84318 1.87390 1.90585 1.98959 1.94142 1.90639 1.92206 1.92954 1.87236 1.90894 1.94288 1.88770 2.13636 2.13183 2.01499 1.90368 1.98140 1.90122 1.90157 1.87053 1.90227 -0.04484 2.08208 -2.14830 -0.35717 -2.48628 1.73198 2.31196 -1.85972 0.19492 -0.76955 1.34196 -2.88659 0.02962 -3.11240 3.10800 -0.03402 0.42263 -1.63644 2.54462 -1.63465 2.58947 0.48735 2.45461 0.39554 -1.70658 0.87869 -1.24511 2.95308 2.91981 0.79601 -1.28898 -1.14013 3.01925 0.93426 -0.62521 1.42954 -2.73623 1.43542 -2.79302 -0.67561 -2.74087 -0.68611 1.43130 0.60856 2.66136 -1.45699 -1.44634 0.60646 2.77130 2.72086 -1.50952 0.65531 1.04761 -3.11170 -0.98870 -2.09356 0.03032 2.15332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.009491 0.002527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.216377e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 4 7 9 8 9 20 5 8 11 6 12 13 7 14 15 16 17 18 19 10 21 22 23 1.5013 1.4841 1.2712 1.4659 1.3839 1.0227 1.5486 1.5394 1.1055 1.5532 1.1047 1.1039 1.5409 1.1049 1.1032 1.1032 1.1092 1.1096 1.1048 1.5275 1.1038 1.1038 1.1036 -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 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 4 8 8 9 1 1 1 5 5 8 4 4 4 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 3 3 3 4 4 18 2 2 3 9 9 9 21 21 22 1 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 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 9 20 20 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 4 18 19 18 19 19 3 10 10 21 22 23 22 23 23 108.7874 122.8436 115.8583 121.2061 105.9768 107.5312 106.7268 113.6442 112.8452 109.6756 103.6855 110.3277 111.9941 110.1964 112.5367 108.0799 102.184 110.5969 112.6068 110.5729 112.5179 108.3034 105.5906 107.3499 109.2134 114.0103 111.2337 109.2299 110.1287 110.5508 107.274 109.3637 111.3285 108.1638 122.4126 122.1491 115.4383 109.0753 113.5185 108.9323 108.9576 107.1759 108.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 9 9 9 20 20 20 8 8 20 20 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 2 2 2 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 5 8 11 6 16 17 4 18 19 4 18 19 2 10 2 10 6 12 13 6 12 13 6 12 13 3 18 19 3 18 19 3 18 19 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 21 22 23 21 22 -2.28 119.5859 -122.7926 -20.6923 -142.6812 99.0056 132.4332 -106.6003 11.1246 -44.1135 76.853 -165.4222 1.7123 -178.2727 178.0789 -1.9061 23.9792 -93.9989 145.566 -93.8857 148.1362 27.7011 140.4329 22.4547 -97.9804 50.369 -71.306 169.2256 167.3316 45.6567 -73.8117 -65.3208 173.0042 53.5359 -35.7178 82.0047 -156.6694 82.3515 -159.926 -38.6001 -156.9407 -39.2182 82.1077 34.9405 152.5352 -83.4162 -82.7991 34.7956 158.8442 155.9537 -86.4516 37.5969 59.9753 -178.3312 -56.7007 -120.0396 1.6538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,6,5,7,8,9,4,3,2,1/CRV:6.3,9.1/rA:23OO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s3s4;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755602 0.000000 2.856567 2.280885 0.000000 1.449130 3.820715 2.479811 0.000000 2.399394 4.918722 3.857330 1.538248 0.000000 2.411413 6.081002 4.565517 2.451034 1.538794 0.000000 1.450776 5.911332 3.983129 2.373880 2.450013 1.535078 0.000000 2.426744 2.793583 1.478045 1.543122 2.563770 3.401258 3.252890 0.000000 4.088383 1.220685 1.398285 3.493249 4.831885 5.776415 5.311969 2.499684 0.000000 4.933052 2.408759 2.448357 4.666512 6.120943 6.933674 6.219094 3.833743 1.503703 0.000000 2.017974 3.650664 2.716681 1.110317 2.227671 3.304410 3.190098 2.207558 3.383001 4.439384 0.000000 3.021777 5.395827 4.593768 2.185531 1.104743 2.190302 3.155788 3.412258 5.407675 6.663363 2.375446 0.000000 3.279393 4.793226 4.070239 2.208156 1.102726 2.199032 3.273242 2.618348 4.920739 6.333921 2.912033 1.762287 0.000000 3.214695 6.436968 4.960824 3.170207 2.194811 1.103343 2.192250 3.711313 6.189285 7.400629 4.151146 2.967257 2.350216 0.000000 3.130422 6.991299 5.540471 3.259526 2.191342 1.103671 2.193425 4.408313 6.711874 7.840151 3.895051 2.330945 2.883985 1.765561 0.000000 2.061017 6.032170 3.961323 2.966109 3.164239 2.212731 1.101380 3.352941 5.355060 6.197069 3.904692 4.048048 3.744132 2.374265 2.995124 0.000000 2.023350 6.755939 4.787294 3.175897 3.241304 2.224055 1.101534 4.227265 6.081552 6.840728 3.753061 3.681294 4.179880 2.953784 2.386330 1.808563 0.000000 2.699149 3.597578 2.114859 2.193888 2.800738 3.215813 3.068145 1.112574 3.258191 4.487037 3.124721 3.836186 2.705785 3.219665 4.309703 2.846269 4.132321 0.000000 3.403209 2.351222 2.132094 2.199572 2.842522 3.978193 4.168196 1.117313 2.581827 4.072864 2.611413 3.535323 2.529389 4.195293 4.925483 4.328039 5.159401 1.795754 0.000000 2.533661 3.195358 1.017232 2.707391 4.147346 4.571879 3.667533 2.119633 2.122831 2.634670 2.963025 4.891019 4.560214 5.029456 5.503604 3.572850 4.322682 2.519488 3.018434 0.000000 5.926416 2.558356 3.375049 5.509888 6.907244 7.845244 7.232153 4.637924 2.143848 1.102476 5.186851 7.380309 7.031556 8.301699 8.743350 7.241012 7.873730 5.331718 4.656627 3.704548 0.000000 5.221156 3.146978 2.743988 5.147729 6.589300 7.218426 6.378507 4.181376 2.173714 1.097583 5.112543 7.257596 6.785831 7.584385 8.176830 6.171844 7.001092 4.591880 4.547719 2.716917 1.769115 0.000000 4.747737 3.121980 2.806872 4.670941 6.187896 6.944741 6.111585 4.179593 2.171365 1.097265 4.280293 6.624869 6.576515 7.546122 7.757493 6.200103 6.576631 4.917437 4.565454 2.709221 1.769371 1.775782 0.000000 3.3972560 0.6232072 0.5605934 -9.94125 -9.92534 -9.90641 -9.90451 -9.89025 -0.95896 -0.95018 -0.82752 -0.71981 -0.69886 -0.66677 -0.60896 -0.54632 -0.52493 -0.51454 -0.46549 -0.44184 -0.43250 -0.41070 -0.40174 -0.38625 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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 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 -18.75640 -18.72084 -14.00641 -9.98892 -9.94831 -9.94125 -9.92534 -9.90641 -9.90451 -9.89025 -0.95896 -0.95018 -0.82752 -0.71981 -0.69886 -0.66677 -0.60896 -0.54632 -0.52493 -0.51454 -0.46549 -0.44184 -0.43250 -0.41070 -0.40174 -0.38625 -0.37426 -0.36742 -0.34969 -0.34341 -0.33050 -0.32509 -0.31128 -0.30715 -0.28907 -0.27118 -0.21256 -0.19929 -0.19033 -0.00414 0.05577 0.06964 0.08578 0.09457 0.09949 0.10490 0.11574 0.11775 0.13188 0.14017 0.15084 0.15999 0.17003 0.18166 0.18863 0.19427 0.19611 0.22023 0.23311 0.23568 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0.03729 0.29292 -0.00841 -0.18755 0.07026 -0.19818 0.00547 0.09206 -0.99769 -0.21672 -0.62557 -0.00621 -0.40908 0.79743 -0.61672 0.39711 0.06613 -1.07327 1.37838 -0.06009 -0.21264 0.24006 -0.08576 -0.37157 0.39955 0.02898 0.10050 -0.04276 -0.24267 0.04098 0.00389 0.20125 -0.12483 -0.15995 0.27915 -0.03005 0.14022 0.12959 0.11778 -0.07855 -0.04245 0.22342 -0.16506 -0.45865 0.13289 0.55795 -0.05160 -0.17034 0.35725 -0.08739 0.24214 0.19191 -0.14292 -0.93390 0.12527 -0.15475 0.62869 0.53866 -0.50367 -0.14910 -0.40643 -0.05429 -0.22006 -0.82541 0.59382 2.05355 0.30371 0.40565 0.01727 -0.20838 0.55213 0.29019 0.39428 -0.20494 -0.08058 0.15028 -0.01365 -0.01507 -0.12351 0.03829 -0.00042 0.00757 -0.12580 0.00993 -0.01503 -0.00504 -0.00092 -0.00472 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85943 0.94201 0.89573 1.06067 1.06809 1.30506 0.27170 0.29522 0.45368 1.13243 0.85929 0.96956 0.83353 1.30266 1.07431 1.04002 0.43681 0.21374 0.38271 1.15919 0.83119 0.82660 0.69886 0.95516 0.97930 1.17111 0.08402 0.16060 0.47764 1.17448 0.81403 0.75074 0.52139 0.89863 0.71631 0.92896 0.05529 0.01278 0.14924 1.17427 0.81424 0.72685 0.62778 0.84632 0.90146 0.92960 0.06704 0.16180 0.24019 1.17428 0.81427 0.72851 0.60326 0.90181 0.84268 0.93099 0.16790 0.06353 0.24881 1.17442 0.81420 0.75053 0.58417 0.73900 0.92305 0.93140 0.08046 0.11776 0.18775 1.17432 0.81424 0.73226 0.64075 0.83016 0.90250 0.90151 0.08294 0.21119 0.12627 1.17452 0.81422 0.79670 0.20776 0.87280 0.88651 0.74166 0.06766 0.04826 0.15861 1.17416 0.81430 0.72631 0.70791 0.91067 0.91630 0.92795 0.20836 0.20699 0.20605 0.51612 0.22792 0.51479 0.24450 0.51445 0.25608 0.51536 0.25116 0.51526 0.24304 0.52089 0.27477 0.51841 0.25990 0.51226 0.26676 0.50041 0.24458 0.49435 0.19421 0.50495 0.23868 0.50848 0.25302 0.50854 0.25448 -3.2067 -1.8377 0.2190 3.7025 -58.4093 -62.6624 -60.7336 -10.6908 -2.8394 -2.4861 2.1925 -2.0607 -0.1318 -10.6908 -2.8394 -2.4861 -21.1393 -5.0761 -9.5054 -9.0246 -30.2381 -10.1717 -1.5789 2.4303 -1.8858 -1.3368 -2050.2432 -377.9043 -163.3423 -41.8701 -68.9152 11.4619 -14.3503 -75.3487 -14.0331 -439.1077 -374.8831 -87.8906 -12.8589 -24.8270 4.3067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,6,5,7,8,9,4,3,2,1/CRV:6.3,9.1/rA:23OO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s3s4;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929509 0.000000 2.767770 2.327511 0.000000 1.501304 4.117048 2.464073 0.000000 2.435583 5.267767 3.849518 1.548632 0.000000 2.409586 6.175185 4.386308 2.439022 1.553192 0.000000 1.484111 6.216818 4.092408 2.427272 2.407678 1.540875 0.000000 2.452725 2.864942 1.465911 1.539367 2.584585 3.312521 3.483303 0.000000 4.103349 1.271248 1.383916 3.640109 4.997077 5.698023 5.465581 2.502926 0.000000 4.892233 2.452721 2.462606 4.792834 6.258342 6.808703 6.296891 3.853992 1.527481 0.000000 2.105079 4.094457 2.760219 1.105490 2.224794 3.344555 3.159832 2.176626 3.679247 4.740056 0.000000 2.977697 5.960703 4.634419 2.192530 1.104687 2.194869 2.834492 3.470460 5.720723 6.935732 2.395290 0.000000 3.348094 5.113794 4.108855 2.212992 1.103899 2.223803 3.380970 2.670908 5.090744 6.491718 2.844856 1.787688 0.000000 2.857007 6.003814 4.287501 2.868625 2.200155 1.104912 2.188986 3.223451 5.559459 6.685726 3.924432 3.091367 2.463426 0.000000 3.364996 7.212181 5.481357 3.407115 2.224169 1.103239 2.212125 4.364590 6.782711 7.904238 4.181857 2.454591 2.748364 1.789862 0.000000 2.096701 6.666065 4.429544 3.283881 3.377388 2.230416 1.103210 4.036070 5.802704 6.474468 4.078344 3.907591 4.237751 2.455315 2.783192 0.000000 2.125170 6.966480 4.882508 3.004072 2.858083 2.200589 1.109190 4.310981 6.214063 6.982343 3.432968 2.855936 3.921788 3.093016 2.455926 1.803726 0.000000 2.784213 3.473217 2.126520 2.175670 2.724879 3.034479 3.445758 1.109601 3.148459 4.432509 3.088468 3.783642 2.648803 2.589131 4.063216 3.804420 4.434188 0.000000 3.425174 2.397938 2.081198 2.197150 2.970349 4.014470 4.412017 1.104829 2.555857 4.062576 2.494248 3.725343 2.715929 3.941082 4.971043 5.062021 5.155063 1.793372 0.000000 2.358342 3.244781 1.022731 2.643472 4.067592 4.326885 3.696964 2.121944 2.104248 2.619255 2.972825 4.810964 4.548246 4.283045 5.411734 3.870733 4.450290 2.605446 2.976103 0.000000 5.727014 2.775009 3.181046 5.623473 7.015289 7.488983 7.060135 4.496771 2.157231 1.103815 5.687746 7.778716 7.146857 7.224136 8.592092 7.141007 7.831373 4.882966 4.646173 3.384420 0.000000 4.510260 3.369466 2.573580 4.750462 6.249928 6.605339 5.873539 4.038231 2.212929 1.103763 4.748593 6.911269 6.647851 6.522461 7.686696 5.927761 6.513665 4.562705 4.508874 2.279188 1.796750 0.000000 5.485510 2.752881 3.199037 5.286231 6.776712 7.485902 6.947460 4.496140 2.155224 1.103596 5.006509 7.326664 7.019079 7.478129 8.560073 7.226369 7.519065 5.233165 4.546120 3.399306 1.776456 1.796926 0.000000 3.3043557 0.6067565 0.5425407 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3531 LenP2D= 12404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.57D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.893727246232 -478.872538010046 0.021189236185 -479.046514295080 -0.173976285034 -479.032817187820 0.013697107261 -479.111810382115 -0.078993194296 -479.127230702477 -0.015420320362 -479.127567382079 -0.000336679602 -479.127606944348 -0.000039562269 -479.127609649928 -0.000002705581 -479.127671460189 -0.000061810261 -479.127671665158 -0.000000204969 -479.127671639197 0.000000025962 -479.127671674913 -0.000000035716 -479.127671678926 -0.000000004013 -479.127671678967 -0.000000000041 -479.127671678991 -0.000000000024 -479.127671678989 0.000000000002 -479.127671679 17 4.772149612965e+02 -2.218781999007e+03 7.126666818720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26162172e+00 -7.23014937e-01 8.61565069e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007258420 -0.013002138 -0.012907010 0.017274886 0.067261549 0.003329664 -0.003667625 0.011190885 0.000179668 0.010970168 0.008834584 0.000777943 -0.000234418 0.012592762 -0.006985068 -0.015505072 0.001233988 0.004886701 -0.001914099 -0.011950175 0.000111728 0.006589865 0.003950002 0.001578162 -0.024089644 -0.054941529 0.002613495 0.015921002 -0.005705724 -0.003579432 0.002483670 0.006099322 0.006837465 0.000625787 -0.001557262 -0.000260062 0.002374808 -0.000361756 0.001367920 0.000567775 -0.000830671 0.000835818 0.000581627 -0.000400239 -0.000446305 -0.006897976 -0.002230127 0.004840724 -0.006244515 -0.001853709 0.004060025 -0.002326251 0.001057619 -0.003173757 0.002112046 -0.009751076 -0.002551677 0.001377917 -0.004975815 -0.001044991 -0.001763763 0.001882555 0.000220181 -0.002417651 -0.003592374 0.003599787 -0.003076956 -0.002950670 -0.004290978 0.067261549 0.012399646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.139845663713 -479.140037206323 -0.000191542610 -479.140036702900 0.000000503423 -479.140037663957 -0.000000961057 -479.139979190758 0.000058473199 -479.139978930379 0.000000260379 -479.139979400991 -0.000000470612 -479.139979448695 -0.000000047705 -479.139979468711 -0.000000020015 -479.139979469120 -0.000000000409 -479.139979469140 -0.000000000020 -479.139979469152 -0.000000000012 -479.139979469 12 4.768127012665e+02 -2.207681548087e+03 7.073282586746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.763751 -18.715967 -14.014910 -9.989785 -9.955150 -9.948221 -9.928537 -9.912472 -9.912304 -9.893701 -0.935654 -0.928176 -0.831641 -0.723507 -0.700367 -0.662160 -0.610509 -0.548339 -0.526621 -0.521069 -0.466677 -0.445129 -0.427925 -0.407298 -0.399344 -0.391404 -0.376469 -0.365109 -0.348511 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57.386060 57.388696 57.368463 80.074549 105.846390 105.847273 4.768127012665D+02 PT2289.200S Tue Mar 6 21:11:57 2018 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 O O N C C C C C C C H H H H H H H H H H H H H -0.283914 -0.245054 -0.343673 -0.021852 -0.489543 -0.476026 -0.302742 -0.416141 0.231281 -0.798991 0.255962 0.240707 0.229467 0.233483 0.241705 0.204341 0.221691 0.220987 0.255005 0.311446 0.256375 0.238503 0.236982 0.00000 -9.94822 -9.92854 -9.91247 -9.91230 -9.89370 -0.93565 -0.92818 -0.83164 -0.72351 -0.70037 -0.66216 -0.61051 -0.54834 -0.52662 -0.52107 -0.46668 -0.44513 -0.42793 -0.40730 -0.39934 -0.39140 -0.37647 -0.36511 -0.34851 -0.34716 -0.32503 -0.32244 -0.31282 -0.30753 -0.29291 -0.27553 -0.21450 -0.19958 -0.18840 -0.00794 0.04783 0.07109 0.07767 0.08782 0.09871 0.10637 0.11486 0.11935 0.13067 0.13225 0.15049 0.15795 0.17034 0.17776 0.18400 0.18705 0.18902 0.20003 0.21383 0.22859 0.23390 0.24147 0.25597 0.26471 0.26767 0.27893 0.28172 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85937 0.94529 0.91407 1.02336 1.03620 1.33873 0.27873 0.29960 0.47404 1.13252 0.85923 0.97132 0.85842 1.28287 1.05412 1.04240 0.44746 0.24369 0.39477 1.15918 0.83118 0.82862 0.68875 0.95870 0.98350 1.16718 0.07786 0.17279 0.48612 1.17451 0.81405 0.74742 0.54279 0.89776 0.69399 0.93550 0.01681 0.01597 0.18907 1.17429 0.81424 0.72571 0.63747 0.85372 0.90165 0.91029 0.09384 0.17591 0.18360 1.17430 0.81428 0.72841 0.61510 0.91247 0.84095 0.90920 0.22899 0.06382 0.17578 1.17446 0.81424 0.74865 0.59858 0.71006 0.92455 0.93726 0.06099 0.12558 0.19265 1.17429 0.81423 0.73380 0.62416 0.84095 0.89027 0.91715 0.06614 0.16473 0.16159 1.17459 0.81426 0.79588 0.22606 0.86068 0.88091 0.72584 0.07120 0.03786 0.16647 1.17420 0.81433 0.72723 0.70778 0.91215 0.88661 0.93539 0.20475 0.16650 0.24031 0.51805 0.23792 0.51421 0.25853 0.51216 0.25471 0.51408 0.25917 0.51223 0.25327 0.51665 0.26085 0.51571 0.28412 0.51334 0.26695 0.50483 0.23765 0.48824 0.18763 0.50442 0.24592 0.51078 0.27701 0.50440 0.24544 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 O O N C C C C C C C H H H H H H H H H H H H H -0.301824 -0.286797 -0.353879 -0.027874 -0.470736 -0.463300 -0.287002 -0.387313 0.246243 -0.769248 0.244036 0.227262 0.233133 0.226749 0.234505 0.222494 0.200173 0.219706 0.257511 0.324131 0.249660 0.212207 0.250164 0.00000 -1.62475088e+00 -7.26723842e-01 -2.40849735e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1297 -1.8471 -0.0612 4.5244 -60.2754 -63.2571 -60.4106 -11.3279 -2.0926 -2.9490 1.0390 -1.9427 0.9038 -11.3279 -2.0926 -2.9490 -42.5527 -5.8584 -10.4542 -13.4396 -37.9969 -10.4848 -1.9764 1.5725 -2.1405 -2.8365 -2140.3519 -392.3528 -155.4685 -86.6152 -78.6375 -6.0141 -16.7295 -73.1314 -13.2827 -461.9291 -378.2376 -95.7680 -20.4149 -32.6013 -0.4117 0 -479.1399795 7.545E-9 2.85E-5 0.7724432,-1.4443819,0.6719387,-8.4220373,-1.5557913,-2.1925256 C01 [X(C7H13N1O2)] -1.6247509 -0.7267238 -0.024085 @ -0.000017610 -0.000098411 0.000000595 -0.000011883 -0.000008396 0.000021346 -0.000012104 0.000017516 0.000009186 0.000007895 0.000155266 -0.000003650 -0.000012894 -0.000076110 -0.000031522 0.000048636 0.000000541 -0.000025625 -0.000000624 0.000016630 -0.000008098 0.000005382 -0.000028887 0.000033222 -0.000015097 -0.000010027 -0.000051203 -0.000000956 -0.000000588 0.000010997 0.000014137 -0.000011597 0.000003297 0.000001706 0.000002180 -0.000006933 -0.000003573 -0.000007372 -0.000017264 -0.000010958 0.000001768 -0.000008159 -0.000006596 -0.000014956 0.000008509 -0.000007955 0.000002701 -0.000000197 -0.000004611 -0.000006598 0.000000869 -0.000006517 0.000011288 -0.000003557 -0.000012402 0.000018275 -0.000009653 0.000006819 0.000009776 0.000010228 0.000008186 0.000012184 0.000017482 0.000029559 0.000008109 0.000017891 0.000001460 0.000006707 0.000032242 130.0804 AuxInfo=1/0/N:10,6,5,7,8,9,4,3,2,1/CRV:6.3,9.1/rA:23OO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s3s4;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000263164 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,6,5,7,8,9,4,3,2,1/CRV:6.3,9.1/rA:23OO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s3s4;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32099.inp" -scrdir="/scratch/" chk=000263164-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000208 0.000049 0.026076 0.007363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.738376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.4006267888 126 292 126 39 39 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 23 23 23 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 0 130.0804 AuxInfo=1/0/N:10,6,5,7,8,9,4,3,2,1/CRV:6.3,9.1/rA:23OO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s3s4;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929509 0.000000 2.767770 2.327510 0.000000 1.501303 4.117047 2.464074 0.000000 2.435583 5.267767 3.849518 1.548633 0.000000 2.409586 6.175184 4.386308 2.439021 1.553191 0.000000 1.484111 6.216818 4.092408 2.427272 2.407678 1.540875 0.000000 2.452724 2.864942 1.465911 1.539367 2.584584 3.312520 3.483303 0.000000 4.103349 1.271248 1.383915 3.640108 4.997076 5.698023 5.465580 2.502926 0.000000 4.892233 2.452720 2.462606 4.792834 6.258342 6.808703 6.296892 3.853992 1.527481 0.000000 2.105079 4.094457 2.760219 1.105490 2.224795 3.344554 3.159832 2.176626 3.679248 4.740056 0.000000 2.977697 5.960703 4.634420 2.192531 1.104687 2.194869 2.834492 3.470459 5.720722 6.935732 2.395289 0.000000 3.348094 5.113793 4.108855 2.212993 1.103899 2.223803 3.380971 2.670908 5.090744 6.491718 2.844856 1.787688 0.000000 2.857007 6.003814 4.287501 2.868625 2.200154 1.104912 2.188986 3.223451 5.559458 6.685727 3.924432 3.091366 2.463426 0.000000 3.364996 7.212180 5.481358 3.407115 2.224169 1.103239 2.212125 4.364590 6.782711 7.904239 4.181857 2.454591 2.748365 1.789863 0.000000 2.096701 6.666065 4.429545 3.283881 3.377388 2.230416 1.103210 4.036070 5.802704 6.474469 4.078344 3.907591 4.237751 2.455314 2.783192 0.000000 2.125170 6.966479 4.882509 3.004072 2.858083 2.200589 1.109190 4.310981 6.214062 6.982344 3.432968 2.855937 3.921788 3.093015 2.455926 1.803725 0.000000 2.784213 3.473217 2.126520 2.175670 2.724879 3.034478 3.445757 1.109602 3.148459 4.432509 3.088468 3.783641 2.648803 2.589131 4.063216 3.804420 4.434187 0.000000 3.425174 2.397938 2.081198 2.197150 2.970349 4.014470 4.412018 1.104829 2.555857 4.062576 2.494249 3.725344 2.715929 3.941083 4.971043 5.062022 5.155064 1.793373 0.000000 2.358342 3.244780 1.022731 2.643472 4.067592 4.326884 3.696964 2.121944 2.104248 2.619255 2.972825 4.810964 4.548246 4.283045 5.411734 3.870733 4.450290 2.605446 2.976103 0.000000 5.727014 2.775009 3.181046 5.623472 7.015289 7.488983 7.060135 4.496771 2.157231 1.103815 5.687746 7.778716 7.146857 7.224136 8.592092 7.141008 7.831373 4.882966 4.646173 3.384420 0.000000 4.510260 3.369466 2.573580 4.750462 6.249928 6.605339 5.873539 4.038231 2.212928 1.103764 4.748594 6.911269 6.647851 6.522461 7.686697 5.927761 6.513665 4.562706 4.508874 2.279188 1.796749 0.000000 5.485510 2.752882 3.199037 5.286231 6.776713 7.485902 6.947461 4.496141 2.155225 1.103596 5.006510 7.326665 7.019079 7.478130 8.560074 7.226370 7.519065 5.233166 4.546120 3.399306 1.776456 1.796925 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:10,6,5,7,8,9,4,3,2,1/CRV:6.3,9.1/rA:23OO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s3s4;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.3043562 0.6067565 0.5425407 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= 3741 NPrTT= 18777 LenC2= 3531 LenP2D= 12404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.57D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.907753217057 -478.839882481270 0.067870735787 -479.045688182089 -0.205805700819 -479.060932759606 -0.015244577518 -479.133336340331 -0.072403580725 -479.139419473356 -0.006083133024 -479.139854395044 -0.000434921689 -479.139895462426 -0.000041067382 -479.139897360091 -0.000001897665 -479.139988817720 -0.000091457629 -479.139988959687 -0.000000141967 -479.139988885718 0.000000073969 -479.139988985564 -0.000000099847 -479.139988987859 -0.000000002295 -479.139988987914 -0.000000000055 -479.139988987925 -0.000000000010 -479.139988988 16 4.768126775168e+02 -2.207681498232e+03 7.073282049385e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33079474. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 1.10D+02 5.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 2.53D+01 9.64D-01. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 4.75D-02 2.34D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 1.75D-05 6.10D-04. 32 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 9.47D-10 4.03D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 8.59D-14 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.554 -2.311 84.008 3.499 -1.229 66.042 158.438 -18.055 149.461 7.386 -3.467 106.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT596.900S Tue Mar 6 21:14:35 2018 -18.76376 -18.71597 -14.01491 -9.98979 -9.95515 -9.94822 -9.92854 -9.91247 -9.91230 -9.89370 -0.93566 -0.92818 -0.83164 -0.72351 -0.70037 -0.66216 -0.61051 -0.54834 -0.52662 -0.52107 -0.46668 -0.44513 -0.42793 -0.40730 -0.39935 -0.39141 -0.37647 -0.36511 -0.34851 -0.34716 -0.32503 -0.32245 -0.31282 -0.30753 -0.29291 -0.27553 -0.21451 -0.19958 -0.18841 -0.00794 0.04783 0.07110 0.07767 0.08782 0.09871 0.10637 0.11487 0.11935 0.13067 0.13225 0.15048 0.15796 0.17034 0.17776 0.18400 0.18705 0.18903 0.20003 0.21384 0.22858 0.23390 0.24144 0.25598 0.26470 0.26767 0.27893 0.28171 0.31204 0.31964 0.33294 0.34892 0.36648 0.36777 0.38924 0.39948 0.40593 0.41519 0.42980 0.43803 0.47085 0.48392 0.51106 0.51475 0.55436 0.60665 0.62984 0.66229 0.74667 0.76307 0.79691 0.83088 0.85056 0.87010 0.87813 0.89868 0.92172 0.94780 0.97014 0.97888 1.01019 1.05469 1.06355 1.07196 1.08836 1.10358 1.11765 1.14306 1.17295 1.18189 1.21378 1.23706 1.28117 1.35319 1.43573 1.66007 1.73716 22.40363 22.43670 22.52305 22.58462 22.61516 22.62855 22.64575 31.47943 41.53145 41.55702 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 O O N C C C C C C C H H H H H H H H H H H H H -0.301847 -0.286716 -0.353772 -0.027748 -0.470708 -0.463222 -0.287095 -0.387382 0.246046 -0.769228 0.243984 0.227219 0.233133 0.226733 0.234478 0.222527 0.200192 0.219717 0.257542 0.324128 0.249652 0.212210 0.250155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.301847 -0.286716 -0.029644 0.216236 -0.010356 -0.002011 0.135624 0.089877 0.246046 -0.057211 0.00000 -1.62468100e+00 7.08423253e-01 -1.65890576e-01 1.12553913e+02 -2.31060436e+00 8.40077364e+01 3.49938848e+00 -1.22861300e+00 6.60417244e+01 -6.8266 -0.0006 -0.0004 0.0004 3.7034 15.1020 34.2222 63.7672 72.1656 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 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