Gaussian 09 GINC-KIMIK2031 CBGUSER 000283816 EM64L-G09RevD.01 26-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,10,12,7,8,9,13,4,5,6,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s6;s7s9;s1s2s5;s8;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10103.inp" -scrdir="/scratch/" chk=000283816.chk nprocshared=4 mem=7GB #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 000283816 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 12 12 13 14 14 14 15 15 15 11 14 11 6 13 5 6 8 7 11 9 10 16 12 17 10 18 19 13 20 23 15 21 22 24 25 26 1.3786 1.4646 1.2121 1.3924 1.3284 1.4351 1.4249 1.4328 1.3809 1.486 1.4348 1.4229 1.0956 1.3704 1.0987 1.3709 1.0932 1.0905 1.4343 1.0881 1.0977 1.5137 1.1053 1.1049 1.0965 1.1008 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 6 5 5 6 4 4 7 3 3 4 5 5 10 4 4 12 6 6 10 7 7 9 1 1 2 8 8 13 3 3 12 1 1 1 15 15 21 14 14 14 24 24 25 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 6 8 8 7 11 11 4 9 9 10 16 16 12 17 17 10 18 18 9 19 19 2 5 5 13 20 20 12 23 23 15 21 22 21 22 22 24 25 26 25 26 26 117.7797 118.3441 118.2063 124.4561 117.3376 120.2074 120.0718 119.7206 122.2412 117.3779 120.3809 121.0044 120.201 118.7944 119.8876 118.9829 121.1288 119.747 118.1563 122.0967 120.4532 118.6528 120.894 120.825 109.9383 129.234 119.1701 121.5619 119.268 123.0191 117.0928 119.8881 109.7761 100.6054 108.5694 113.4236 112.7205 110.9823 111.4753 111.1534 111.6715 107.3945 107.7935 107.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 13 13 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 3 3 4 4 5 5 16 16 4 4 17 17 6 6 18 18 8 8 20 20 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 14 14 14 6 6 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 2 5 15 21 22 4 9 12 23 7 11 7 11 3 9 3 9 12 17 12 17 10 16 10 16 1 2 1 2 10 18 10 18 9 19 9 19 13 20 13 20 7 19 7 19 3 23 3 23 24 25 26 24 25 26 24 25 26 2.2696 -178.2791 78.4862 -161.7051 -45.1401 -0.0895 179.8478 -0.0793 179.9715 -0.3174 179.8358 179.6638 -0.1831 -179.7927 0.2719 0.2249 -179.7106 179.8229 -0.4874 -0.1959 179.4939 0.1478 179.9968 179.9952 -0.1558 -170.4397 8.952 9.7127 -170.8955 -179.9935 -0.0231 -0.055 179.9154 0.0782 -179.9929 -179.773 0.1559 0.0426 179.9656 -179.6404 0.2826 -0.1236 179.9492 179.9072 -0.02 0.1033 -179.9489 -179.8215 0.1263 171.3086 -68.9102 50.6653 59.6602 179.4413 -60.9832 -67.5309 52.2503 171.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5811 LenP2D= 19815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.79D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00499 0.00855 0.01638 0.01668 0.01696 0.01703 0.01877 0.01901 0.01936 0.01951 0.01987 0.02037 0.02086 0.02117 0.02148 0.02245 0.02289 0.05121 0.05498 0.05648 0.05851 0.06213 0.11757 0.13668 0.14640 0.15759 0.16000 0.16000 0.16002 0.16003 0.16012 0.16028 0.16105 0.21898 0.22036 0.22120 0.23295 0.23311 0.24057 0.24935 0.25079 0.28295 0.29462 0.31087 0.32573 0.33155 0.33200 0.33619 0.33699 0.33939 0.34058 0.34080 0.34192 0.34449 0.34789 0.35068 0.35305 0.37021 0.39036 0.39360 0.39499 0.40479 0.42535 0.45154 0.47583 0.49530 0.50206 0.51358 0.56498 0.60062 0.88561 RFO step: Lambda=-6.44398796D-08. 1 2 0.00084160 0.00000051 0.00000039 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.64826 2.82404 2.38047 2.62975 2.54317 2.74073 2.74640 2.71662 2.65993 2.82754 2.70439 2.69004 2.06454 2.63905 2.06304 2.63760 2.06799 2.06884 2.70262 2.06858 2.07266 2.89388 2.08217 2.08615 2.08994 2.08382 2.08566 2.03031 2.05355 2.06386 2.18270 2.03662 2.08593 2.12395 2.07331 2.14939 2.03546 2.09834 2.12205 2.06685 2.09428 2.08545 2.07740 2.12034 2.10021 2.04716 2.13581 2.09598 2.08585 2.10136 2.12202 1.95009 2.21106 2.08791 2.10699 2.08829 2.15346 2.02788 2.10185 1.93501 1.80467 1.89481 1.95638 1.94240 1.92520 1.91347 1.93423 1.93663 1.88754 1.88851 1.90221 0.02253 -3.12531 1.48790 -2.69559 -0.65091 0.00021 -3.14117 0.00075 -3.14132 0.00007 -3.14013 -3.14064 0.00234 3.14127 -0.00054 -0.00113 3.14025 -3.14136 -0.00037 0.00110 -3.14109 0.00052 3.14117 3.14076 -0.00177 -3.12105 0.01392 0.02193 -3.12630 -3.14136 0.00004 0.00043 -3.14135 -0.00063 -3.14157 -3.14128 0.00097 -0.00025 3.14158 -3.14122 0.00060 0.00015 3.14108 -3.14125 -0.00031 -0.00075 3.14135 3.14061 -0.00048 3.05300 -1.14788 0.96800 1.04610 3.12841 -1.03890 -1.11926 0.96305 3.07892 0.00008 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00006 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00010 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00003 0.00005 -0.00004 -0.00007 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00011 -0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00004 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00009 -0.00005 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00002 0.00016 0.00009 -0.00009 -0.00003 -0.00009 -0.00018 0.00003 0.00000 0.00005 0.00003 0.00007 -0.00025 -0.00031 0.00083 0.00081 0.00083 0.00000 0.00003 0.00000 -0.00002 0.00008 -0.00007 0.00004 -0.00011 -0.00004 -0.00007 -0.00001 -0.00004 0.00005 0.00021 0.00002 0.00017 -0.00003 0.00000 0.00012 0.00014 -0.00145 -0.00150 -0.00160 -0.00165 -0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00006 -0.00004 -0.00002 0.00001 -0.00018 -0.00015 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00005 -0.00008 0.00003 -0.00018 -0.00021 -0.00010 0.00003 0.00000 0.00011 0.00018 -0.00022 -0.00007 0.00008 -0.00005 0.00004 -0.00003 0.00003 0.00001 0.00006 -0.00001 0.00007 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00014 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00002 -0.00019 0.00006 0.00013 0.00000 0.00007 -0.00006 0.00002 0.00004 -0.00006 0.00000 0.00010 -0.00008 0.00002 -0.00001 -0.00004 -0.00004 0.00011 -0.00011 0.00013 -0.00006 -0.00003 -0.00009 -0.00006 -0.00010 -0.00001 -0.00004 -0.00004 -0.00006 0.00005 -0.00003 -0.00003 0.00005 -0.00006 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00005 -0.00008 0.00001 0.00004 0.00009 0.00012 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00005 -0.00001 0.00007 -0.00126 -0.00105 -0.00110 -0.00139 -0.00119 -0.00123 -0.00136 -0.00116 -0.00120 0.00024 -0.00015 0.00003 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00011 -0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00025 -0.00006 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00004 0.00001 -0.00004 -0.00006 0.00002 0.00004 -0.00001 -0.00006 0.00007 -0.00003 -0.00001 0.00005 -0.00023 0.00014 0.00008 0.00001 0.00005 -0.00006 0.00006 0.00005 -0.00010 -0.00002 0.00026 0.00001 -0.00006 -0.00004 -0.00013 -0.00021 0.00014 -0.00011 0.00019 -0.00003 0.00004 -0.00034 -0.00036 0.00073 0.00080 0.00078 -0.00004 -0.00003 0.00005 -0.00005 0.00005 -0.00002 -0.00001 -0.00008 -0.00006 -0.00007 0.00000 -0.00001 0.00010 0.00020 0.00003 0.00013 0.00000 0.00000 0.00007 0.00006 -0.00144 -0.00146 -0.00151 -0.00153 0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00013 -0.00012 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00003 0.00007 -0.00131 -0.00113 -0.00107 -0.00158 -0.00140 -0.00134 -0.00133 -0.00115 -0.00109 2.64850 2.82389 2.38050 2.62982 2.54315 2.74074 2.74641 2.71663 2.65997 2.82764 2.70434 2.69005 2.06452 2.63908 2.06302 2.63763 2.06799 2.06884 2.70262 2.06859 2.07267 2.89394 2.08221 2.08617 2.08997 2.08380 2.08568 2.03007 2.05348 2.06383 2.18269 2.03667 2.08591 2.12396 2.07331 2.14939 2.03540 2.09840 2.12209 2.06686 2.09424 2.08539 2.07742 2.12037 2.10020 2.04711 2.13588 2.09595 2.08583 2.10140 2.12179 1.95023 2.21114 2.08792 2.10704 2.08823 2.15352 2.02792 2.10174 1.93499 1.80493 1.89483 1.95632 1.94236 1.92507 1.91326 1.93437 1.93652 1.88773 1.88848 1.90225 0.02218 -3.12567 1.48863 -2.69479 -0.65013 0.00017 -3.14120 0.00081 -3.14137 0.00012 -3.14015 -3.14066 0.00226 3.14121 -0.00061 -0.00113 3.14024 -3.14126 -0.00017 0.00114 -3.14096 0.00052 3.14117 3.14083 -0.00171 -3.12249 0.01245 0.02042 -3.12783 -3.14134 0.00008 0.00047 -3.14130 -0.00067 3.14158 -3.14131 0.00095 -0.00027 3.14157 -3.14135 0.00049 0.00017 3.14109 -3.14124 -0.00031 -0.00077 3.14143 3.14058 -0.00041 3.05169 -1.14901 0.96693 1.04453 3.12701 -1.04023 -1.12059 0.96190 3.07783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.003552 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076128e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 12 12 13 14 14 14 15 15 15 11 14 11 6 13 5 6 8 7 11 9 10 16 12 17 10 18 19 13 20 23 15 21 22 24 25 26 1.4014 1.4944 1.2597 1.3916 1.3458 1.4503 1.4533 1.4376 1.4076 1.4963 1.4311 1.4235 1.0925 1.3965 1.0917 1.3958 1.0943 1.0948 1.4302 1.0946 1.0968 1.5314 1.1018 1.1039 1.1059 1.1027 1.1037 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 6 5 5 6 4 4 7 3 3 4 5 5 10 4 4 12 6 6 10 7 7 9 1 1 2 8 8 13 3 3 12 1 1 1 15 15 21 14 14 14 24 24 25 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 6 8 8 7 11 11 4 9 9 10 16 16 12 17 17 10 18 18 9 19 19 2 5 5 13 20 20 12 23 23 15 21 22 21 22 22 24 25 26 25 26 26 116.3283 117.6595 118.2507 125.0597 116.6896 119.5147 121.6934 118.7919 123.1507 116.6233 120.226 121.5847 118.4219 119.9934 119.4877 119.026 121.4864 120.3331 117.2938 122.3731 120.0908 119.5102 120.3989 121.5828 111.7317 126.6845 119.6283 120.7217 119.65 123.3842 116.1888 120.427 110.8677 103.4002 108.5647 112.0924 111.2911 110.306 109.6338 110.8235 110.9607 108.1481 108.2035 108.9886 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 11 11 11 13 13 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 3 3 4 4 5 5 16 16 4 4 17 17 6 6 18 18 8 8 20 20 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 11 11 14 14 14 6 6 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 2 5 15 21 22 4 9 12 23 7 11 7 11 3 9 3 9 12 17 12 17 10 16 10 16 1 2 1 2 10 18 10 18 9 19 9 19 13 20 13 20 7 19 7 19 3 23 3 23 24 25 26 24 25 26 24 25 1.2906 -179.0669 85.2503 -154.4457 -37.2945 0.012 -179.976 0.0432 -179.9845 0.0039 -179.9164 -179.9456 0.1342 179.9817 -0.0307 -0.0646 179.923 -179.9865 -0.0211 0.0633 -179.9713 0.0296 179.9759 179.9521 -0.1016 -178.823 0.7973 1.2562 -179.1235 -179.9869 0.0024 0.0248 -179.986 -0.0364 180.001 -179.9818 0.0556 -0.0144 179.9991 -179.9789 0.0346 0.0086 179.9708 -179.9801 -0.0178 -0.0428 179.9861 179.9439 -0.0273 174.9241 -65.7684 55.4623 59.9373 179.2448 -59.5245 -64.1289 55.1786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,8,9,13,4,5,6,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s6;s7s9;s1s2s5;s8;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254390 0.000000 6.083605 5.370387 0.000000 3.681485 2.991896 2.467024 0.000000 2.346466 2.440415 3.750419 1.435138 0.000000 4.792521 4.406596 1.392429 1.424915 2.454197 0.000000 2.650870 3.629040 4.195421 2.441412 1.380851 2.804072 0.000000 4.339380 2.855639 2.827351 1.432810 2.537587 2.441004 3.779721 0.000000 4.940321 5.178988 2.415560 2.481321 2.829003 1.434791 2.425161 3.767068 0.000000 4.069351 4.866876 3.671643 2.835924 2.440385 2.426942 1.422881 4.266599 1.370939 0.000000 1.378629 1.212083 4.996385 2.530796 1.485970 3.821112 2.479799 2.992211 4.314715 3.798130 0.000000 5.702108 4.162939 2.428666 2.426518 3.767684 2.771162 4.866221 1.370449 4.205651 5.045132 4.361708 0.000000 6.428142 5.252795 1.328415 2.783519 4.215363 2.336646 4.997123 2.418979 3.628695 4.761696 5.180881 1.434300 0.000000 1.464612 2.694821 7.401804 4.948026 3.720693 6.165235 4.106332 5.338479 6.397024 5.523390 2.434720 6.700909 7.602306 0.000000 2.436550 3.146300 7.951191 5.529227 4.370944 6.748984 4.765722 5.835850 7.003352 6.147842 3.111931 7.165942 8.105498 1.513746 0.000000 2.275531 3.895779 5.290406 3.439138 2.151558 3.899496 1.095619 4.682895 3.403872 2.174109 2.690715 5.858052 6.075905 3.610240 4.272243 0.000000 4.004959 2.099741 3.926043 2.187631 2.786049 3.438176 4.155928 1.098716 4.661032 4.930869 2.648967 2.154559 3.430065 4.749231 5.193765 4.882441 0.000000 6.006498 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79981 -18.76361 -13.99974 -10.03158 -9.95817 -9.94780 -9.94006 -9.93273 -9.93245 -9.92145 -9.91809 -9.91749 -9.91625 -9.91559 -9.89206 -1.03159 -0.94825 -0.87505 -0.79541 -0.74274 -0.72022 -0.69370 -0.68788 -0.61430 -0.59083 -0.57813 -0.56543 -0.50740 -0.48715 -0.47484 -0.46118 -0.44428 -0.42885 -0.42060 -0.40984 -0.40206 -0.39036 -0.38186 -0.37585 -0.36574 -0.35322 -0.34947 -0.33499 -0.32751 -0.31878 -0.31445 -0.29577 -0.28063 -0.26142 -0.24055 -0.23469 -0.22383 -0.20264 -0.10160 -0.05530 -0.05368 0.00817 0.04572 0.06257 0.09455 0.10295 0.10810 0.11237 0.13333 0.13428 0.13824 0.14785 0.15057 0.15723 0.16023 0.17324 0.18435 0.19544 0.20103 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-0.29921 -0.25337 -0.53688 -0.64642 0.09875 -0.03528 0.20218 0.08142 1.04889 -0.00424 0.04925 0.20624 -1.57561 -0.03220 -0.45639 -0.84876 -0.33997 -0.20355 0.58064 -0.20989 -0.41471 0.00050 0.53877 -0.19069 -0.14764 -0.12950 -0.03117 -0.13337 0.07936 -0.05554 -0.06844 -0.19832 0.05073 -0.06303 0.03103 0.20822 0.01613 -0.23659 -0.18478 0.11967 0.11553 -0.03522 0.13615 0.01100 0.06589 0.46868 0.33178 -0.01332 0.00895 -0.08848 -0.20779 0.23511 -0.08716 0.02562 -0.07683 -0.03987 -0.05453 -0.06398 0.10782 -0.01085 -0.09055 0.00074 -0.00135 -0.04020 0.17268 -0.06433 -0.18245 0.30220 0.04096 -0.26473 0.45294 -0.10527 1.18829 -0.37083 -0.74612 0.41937 -0.21610 -0.37931 0.01117 0.67349 0.00195 1.37948 -0.47108 0.59090 -1.30240 0.15663 -0.49571 0.77254 0.25064 -0.12692 -0.35300 0.04446 0.18956 -0.19392 -0.09159 -0.02726 -0.08636 -0.11333 0.17433 0.01272 0.02105 -0.12385 0.00718 0.01345 0.00144 0.01587 -0.13586 0.00202 0.00698 0.00583 -0.00040 -0.00173 -0.00981 -0.01155 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85934 0.94472 0.88932 0.98653 1.20296 1.25661 0.15891 0.37940 0.47413 1.13242 0.85924 0.96793 0.84776 1.30435 1.08631 1.03005 0.42895 0.20950 0.37847 1.15975 0.83029 0.88880 0.74687 1.08612 1.00871 0.83231 0.18166 0.01163 0.26898 1.17430 0.81375 0.75362 0.44223 0.92009 0.92445 0.78162 -0.15350 -0.10447 0.20142 1.17427 0.81378 0.75016 0.47063 0.89403 0.92783 0.81625 -0.07772 -0.09117 0.21795 1.17435 0.81380 0.76273 0.40384 0.87815 0.92256 0.78904 0.10738 0.00223 0.20945 1.17438 0.81394 0.75504 0.57807 0.95623 0.92222 0.73612 0.12304 0.07499 0.20678 1.17437 0.81395 0.75803 0.54806 0.97605 0.91483 0.73015 0.09889 0.06789 0.20596 1.17441 0.81397 0.76113 0.53259 0.96062 0.91159 0.73782 0.10177 0.11008 0.20896 1.17437 0.81411 0.75469 0.52402 0.92173 0.94118 0.76510 -0.07803 0.15044 0.24052 1.17451 0.81374 0.80235 0.21392 0.88691 0.85717 0.74877 0.04947 0.08881 0.15854 1.17437 0.81406 0.75495 0.52248 0.92445 0.94049 0.76204 -0.09194 0.15406 0.24059 1.17442 0.81414 0.77037 0.50691 0.95993 0.87826 0.74757 0.17399 0.14353 0.21322 1.17442 0.81418 0.75281 0.59082 0.69220 0.95563 0.93825 0.06066 0.16776 0.11008 1.17419 0.81438 0.72796 0.66904 0.92742 0.93449 0.87361 0.21843 0.22088 0.12635 0.51037 0.21240 0.50380 0.18895 0.51164 0.22069 0.51722 0.24458 0.51648 0.24892 0.51524 0.26529 0.51099 0.26149 0.51642 0.24269 0.51080 0.26500 0.50878 0.23367 0.51059 0.26094 -2.3724 0.6434 0.1766 2.4644 -80.6500 -78.9206 -88.3751 -5.5759 -1.5626 3.0849 1.9985 3.7280 -5.7265 -5.5759 -1.5626 3.0849 -67.5397 40.2741 -28.7504 35.2016 -0.9842 -10.9120 -1.8738 10.2672 -7.4939 6.8745 -3223.6258 -977.8868 -224.5223 -1.6842 93.8313 22.9150 -49.5709 117.1917 -96.3970 -693.5700 -612.6070 -225.4703 -14.7071 31.0096 25.5271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,8,9,13,4,5,6,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s6;s7s9;s1s2s5;s8;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323757 0.000000 6.188026 5.437648 0.000000 3.760611 3.019131 2.502135 0.000000 2.399065 2.465291 3.792273 1.450330 0.000000 4.885640 4.463601 1.391603 1.453334 2.492192 0.000000 2.694088 3.687817 4.221785 2.469039 1.407576 2.832214 0.000000 4.444712 2.890819 2.862507 1.437574 2.562303 2.460818 3.819181 0.000000 5.011460 5.232281 2.401980 2.500859 2.860547 1.431102 2.442714 3.782134 0.000000 4.115005 4.925463 3.689410 2.868078 2.471145 2.452295 1.423510 4.302624 1.395758 0.000000 1.401400 1.259689 5.071903 2.573418 1.496268 3.882183 2.499763 3.063733 4.355787 3.824780 0.000000 5.832239 4.227671 2.444308 2.448128 3.811012 2.779005 4.913249 1.396524 4.209626 5.080946 4.458181 0.000000 6.544752 5.313462 1.345786 2.811194 4.257267 2.342321 5.034849 2.443445 3.629146 4.792551 5.264764 1.430164 0.000000 1.494418 2.737050 7.513111 5.025633 3.782024 6.267753 4.186770 5.431189 6.491818 5.605615 2.460669 6.822288 7.716156 0.000000 2.491742 3.306604 8.090541 5.650160 4.500051 6.891690 4.927592 5.956002 7.150488 6.299885 3.226582 7.303179 8.236746 1.531374 0.000000 2.267240 3.930919 5.314078 3.452824 2.153763 3.924721 1.092507 4.708182 3.430022 2.185139 2.671304 5.896011 6.107426 3.664440 4.429352 0.000000 4.122480 2.140221 3.954220 2.186651 2.810035 3.455584 4.202492 1.091714 4.676723 4.969031 2.732577 2.175938 3.446139 4.850581 5.324200 4.915135 0.000000 6.078965 6.306523 2.570902 3.473448 3.954343 2.163770 3.451549 4.624136 1.094332 2.186633 5.449924 4.792708 3.913289 7.565723 8.208944 4.357549 5.597244 0.000000 4.710136 5.853483 4.567143 3.962720 3.452590 3.448513 2.181797 5.397383 2.166365 1.094784 4.681421 6.146255 5.758633 6.156786 6.838280 2.508930 6.049353 2.535756 0.000000 6.541346 4.665185 3.414951 3.449645 4.723347 3.872615 5.914919 2.170359 5.302592 6.161960 5.141379 1.094646 2.189190 7.371551 7.786437 6.854776 2.525961 5.855281 7.233181 0.000000 2.051959 3.730289 8.200243 5.762855 4.424738 6.899598 4.545036 6.309275 6.943981 5.911082 3.283093 7.702252 8.513252 1.101838 2.197354 3.814859 5.800793 7.981249 6.301260 8.303024 0.000000 2.121901 2.414227 7.565183 5.077319 4.024295 6.417913 4.692447 5.231769 6.833040 6.102521 2.582562 6.581859 7.605280 1.103945 2.188950 4.349217 4.504761 7.920722 6.763536 7.007427 1.810244 0.000000 7.637908 6.329325 2.077737 3.907888 5.353028 3.323244 6.090474 3.438802 4.479115 5.736685 6.346019 2.199356 1.096806 8.790050 9.285693 7.171555 4.360039 4.554390 6.642748 2.527159 9.598404 8.644715 0.000000 3.444323 4.113196 9.134627 6.675284 5.547502 7.953870 5.986361 6.881199 8.236569 7.370273 4.203630 8.213531 9.219184 2.169416 1.105949 5.435999 6.155819 9.299591 7.881189 8.615551 2.536167 2.552575 10.254881 0.000000 2.803800 2.842659 7.629451 5.248001 4.310133 6.538496 4.978768 5.357196 6.976067 6.309583 3.047152 6.637983 7.643513 2.182127 1.102710 4.706608 4.664270 8.033710 6.973467 7.036193 3.110333 2.512290 8.651838 1.788520 0.000000 2.724807 3.991017 8.207726 5.865924 4.640926 6.961011 4.795292 6.369039 7.034155 6.077354 3.623275 7.704036 8.497366 2.184596 1.103686 4.179215 5.886376 8.042044 6.481543 8.283837 2.552572 3.106681 9.554339 1.789937 1.796134 0.000000 1.2249740 0.3739243 0.2950203 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5784 LenP2D= 19661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.02D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.984783836281 -667.992463924618 -0.007680088337 -668.130214310712 -0.137750386094 -667.723941801724 0.406272508988 -668.182394939585 -0.458453137861 -668.217011267226 -0.034616327640 -668.218533608518 -0.001522341292 -668.218597479425 -0.000063870907 -668.218613027804 -0.000015548379 -668.218615686058 -0.000002658254 -668.218531584231 0.000084101827 -668.218531797948 -0.000000213717 -668.218531765359 0.000000032589 -668.218531912931 -0.000000147572 -668.218531926193 -0.000000013262 -668.218531927079 -0.000000000886 -668.218531927154 -0.000000000075 -668.218531927155 -0.000000000001 -668.218531927173 -0.000000000019 -668.218531927 19 6.656321800149e+02 -3.410130195107e+03 1.150283604861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.33363744e-01 2.53138304e-01 6.94872534e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001467582 0.019611640 0.000316953 -0.007044995 -0.069964707 -0.006737781 0.004648389 0.015493874 0.003317676 -0.005455542 -0.004955063 -0.000075260 -0.002306935 -0.017059952 -0.003273817 0.015476259 0.005579596 0.001205991 -0.002226587 0.020863956 0.004447084 -0.022530769 -0.001046404 -0.000749037 0.017952684 -0.011192371 -0.002638109 -0.016225491 0.011165561 0.002534833 0.008474487 0.055878224 0.005275364 0.019979946 -0.005229207 -0.001256401 -0.000200301 -0.013131964 -0.002720342 -0.003928131 0.006481166 -0.006838279 -0.002462628 -0.007550070 0.008108498 0.001115331 -0.003202162 -0.000792399 0.004184215 0.002765480 0.000756012 0.001355621 -0.001226107 -0.000265770 0.000720502 0.003004876 0.000781649 -0.000073399 -0.004235869 -0.000970336 -0.005395545 -0.005403982 0.000129907 -0.002772392 -0.000451308 0.000712737 0.000195392 0.000944842 0.000211846 -0.005890112 -0.000652612 -0.001464109 0.000935786 -0.001763238 -0.001347928 0.000006633 0.005275801 0.001331016 0.069964707 0.012595835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.227233288897 -668.227264072334 -0.000030783436 -668.227264097900 -0.000000025566 -668.227264170692 -0.000000072792 -668.227264337030 -0.000000166338 -668.227264340165 -0.000000003135 -668.227264340406 -0.000000000240 -668.227264340437 -0.000000000032 -668.227264340452 -0.000000000015 -668.227264340 9 6.649792943492e+02 -3.385793882310e+03 1.138540644904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806536 -18.763471 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0.443721 0.477587 0.496394 0.507509 0.526103 0.545403 0.554770 0.560372 0.583912 0.601865 0.618423 0.630945 0.646865 0.653544 0.697966 0.717825 0.719940 0.749462 0.765999 0.782218 0.815921 0.848700 0.863371 0.878258 0.883439 0.916555 0.929731 0.948227 0.958823 0.973874 0.989576 1.030226 1.036075 1.049547 1.081913 1.084092 1.109476 1.124384 1.142247 1.170160 1.174245 1.212589 1.264894 1.291250 1.355541 1.415947 1.448596 1.478614 1.699222 1.771223 22.256507 22.459059 22.486204 22.507644 22.561721 22.595189 22.601773 22.611083 22.662220 22.697360 22.726102 22.769943 31.539729 41.514651 41.561556 29.115777 29.116874 22.045890 15.956150 15.959717 15.953666 15.955294 15.953543 15.953497 15.954000 15.955080 15.954133 15.954138 15.954372 15.956847 2.474863 2.806215 1.812236 1.581712 1.633180 1.604275 1.682841 1.641902 1.651926 1.566899 1.604531 1.498381 1.602389 1.571154 1.329874 1.260276 1.341243 1.680366 1.334695 1.647397 1.394792 1.602760 1.151788 1.317390 1.313957 1.481225 1.290072 1.422360 1.422111 1.474572 1.179631 1.865900 1.256468 2.283005 1.230018 2.425700 1.385785 1.926780 1.646612 1.786966 1.530244 1.790984 1.823912 2.238943 1.203784 1.182552 1.302965 1.235684 1.985261 1.218722 1.338569 1.558351 1.424186 0.999954 1.326224 1.204771 1.709604 1.612324 1.361929 1.178388 1.427992 1.369926 1.662460 1.486975 1.231604 1.508343 1.300548 1.358032 1.326020 1.629566 1.302259 1.569963 1.651381 1.602276 1.534948 1.922511 1.795738 1.483341 1.774105 2.121159 1.453118 1.726271 1.962654 1.694490 2.372530 1.657484 1.706289 1.775236 2.133871 2.186599 2.683670 1.542699 2.559215 1.776298 1.740266 2.609660 1.920038 2.423924 1.639943 2.806934 2.246440 2.153730 2.473647 3.216733 2.562140 2.019090 2.638528 2.625115 2.188576 2.192930 2.619925 2.269794 2.692446 2.758430 2.722602 2.909012 2.890906 2.676690 2.802389 2.843775 2.808478 2.772637 2.967920 2.825314 2.821128 2.892807 2.613632 2.594129 2.792196 2.745720 2.703978 2.986055 2.655007 2.860360 2.912048 2.917420 2.976608 3.098818 3.061003 3.797207 5.011350 5.319529 57.412091 57.407029 57.406256 57.405040 57.398613 57.405926 57.404822 57.381999 57.399759 57.398251 57.391859 57.379234 80.068960 105.848467 105.839527 6.649792943492D+02 PT1414.300S 2018-03-26T23:19:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.284246 -0.244977 -0.015130 0.246495 0.103986 -0.063534 -0.340799 -0.288172 -0.312937 -0.208136 0.205818 -0.195547 -0.382340 -0.256802 -0.686745 0.277235 0.307249 0.267673 0.238201 0.234599 0.219467 0.227519 0.240892 0.224203 0.257552 0.228476 0.00000 -9.95130 -9.94244 -9.93949 -9.93863 -9.92529 -9.92282 -9.92133 -9.92059 -9.92019 -9.89645 -1.00878 -0.93073 -0.87144 -0.78882 -0.73991 -0.71471 -0.69206 -0.68547 -0.61113 -0.59020 -0.57607 -0.56190 -0.50820 -0.48627 -0.47342 -0.45898 -0.44206 -0.42460 -0.41504 -0.40769 -0.40069 -0.38876 -0.37716 -0.37517 -0.36012 -0.35559 -0.34750 -0.33546 -0.32930 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85929 0.94825 0.90307 0.97505 1.18666 1.25468 0.17473 0.38411 0.47487 1.13251 0.85917 0.97137 0.86827 1.30392 1.05030 1.02680 0.44721 0.23171 0.38664 1.15980 0.83025 0.89143 0.76064 1.07841 1.00014 0.83237 0.17933 0.02027 0.27421 1.17435 0.81378 0.75225 0.46964 0.90686 0.91846 0.77615 -0.17274 -0.10653 0.20060 1.17432 0.81383 0.74777 0.50319 0.88288 0.91758 0.81165 -0.09594 -0.08963 0.22501 1.17438 0.81382 0.76298 0.41320 0.87250 0.92012 0.78542 0.10776 -0.00123 0.21237 1.17441 0.81395 0.75611 0.58250 0.95667 0.91520 0.72912 0.12099 0.07898 0.21241 1.17441 0.81397 0.75896 0.56216 0.96936 0.91096 0.72434 0.10705 0.06831 0.20967 1.17444 0.81398 0.76155 0.54745 0.95532 0.90997 0.73115 0.10039 0.10192 0.21260 1.17440 0.81413 0.75425 0.53662 0.91362 0.93794 0.76112 -0.06365 0.14648 0.24229 1.17461 0.81377 0.80072 0.26193 0.87163 0.83595 0.73721 0.05026 0.08239 0.16831 1.17440 0.81409 0.75546 0.52459 0.91702 0.93621 0.75829 -0.08907 0.15096 0.24313 1.17444 0.81415 0.77071 0.50664 0.95992 0.87214 0.74614 0.17129 0.13859 0.21649 1.17445 0.81419 0.75141 0.60333 0.68835 0.94707 0.93584 0.06333 0.16333 0.11578 1.17423 0.81440 0.72793 0.67428 0.91924 0.92702 0.87176 0.20784 0.21659 0.13213 0.51138 0.20897 0.50598 0.18182 0.51096 0.22167 0.51479 0.24875 0.51340 0.25573 0.51603 0.26113 0.51011 0.25497 0.51626 0.24155 0.50704 0.27460 0.50826 0.24035 0.50860 0.26463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.293118 -0.277898 -0.026826 0.267184 0.109343 -0.061320 -0.340339 -0.299192 -0.308776 -0.217204 0.203204 -0.185094 -0.370496 -0.257082 -0.665411 0.279651 0.312192 0.267372 0.236460 0.230870 0.222842 0.234919 0.242191 0.218361 0.251389 0.226778 0.00000 -8.98891846e-01 2.64555833e-01 1.19996485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2848 0.6724 0.3050 2.4011 -79.3075 -78.6743 -89.2200 -5.6417 -1.8933 2.2893 3.0931 3.7263 -6.8194 -5.6417 -1.8933 2.2893 -76.7446 37.5477 -26.4644 35.8260 -2.2391 -9.5698 -1.8902 10.1922 -5.7997 8.5426 -3287.2103 -987.1041 -230.4355 0.2931 94.0319 27.3712 -52.0914 119.4449 -98.0176 -712.3786 -638.5443 -230.7057 -18.0358 30.4641 26.0716 0 -668.2272643 5.933E-9 2.555E-5 2.2996462,2.7704377,-5.0700839,-4.1944841,-1.407603,1.7020259 C01 [X(C12H11N1O2)] -0.8988918 0.2645558 0.1199965 @ -0.000132392 0.000027431 0.000019040 -0.000050635 -0.000003210 -0.000001615 0.000032481 -0.000001032 -0.000000654 0.000009118 -0.000013242 0.000001391 0.000014450 -0.000019816 -0.000005127 -0.000032714 0.000028877 0.000004790 0.000014813 0.000023103 0.000001972 -0.000017601 0.000001207 -0.000000787 0.000001453 -0.000014745 -0.000004591 -0.000009994 0.000003238 -0.000002393 0.000110181 -0.000030588 -0.000004524 0.000012190 0.000005690 0.000002670 -0.000019021 0.000003364 0.000007194 0.000061746 0.000029503 -0.000008357 0.000017614 -0.000047162 0.000031434 0.000007172 -0.000003999 -0.000004070 0.000004765 0.000001468 0.000002702 0.000003577 -0.000003466 -0.000002932 0.000000350 -0.000001917 -0.000003108 0.000004837 0.000000736 0.000003315 -0.000026359 -0.000013010 -0.000012404 0.000003355 -0.000007806 -0.000001007 -0.000000541 -0.000004504 -0.000001450 -0.000010838 0.000025441 -0.000011778 -0.000003737 0.000008239 -0.000005138 0.000005732 0.000006199 -0.000004572 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,8,9,13,4,5,6,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s6;s7s9;s1s2s5;s8;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000283816 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,10,12,7,8,9,13,4,5,6,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s6;s7s9;s1s2s5;s8;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14480.inp" -scrdir="/scratch/" chk=000283816-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283816 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000054 0.074127 0.021405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.760852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.0466696789 172 404 172 53 53 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,8,9,13,4,5,6,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s6;s7s9;s1s2s5;s8;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323757 0.000000 6.188026 5.437648 0.000000 3.760612 3.019131 2.502135 0.000000 2.399065 2.465292 3.792273 1.450331 0.000000 4.885641 4.463601 1.391603 1.453335 2.492192 0.000000 2.694088 3.687818 4.221785 2.469040 1.407576 2.832214 0.000000 4.444712 2.890819 2.862507 1.437574 2.562304 2.460819 3.819182 0.000000 5.011460 5.232281 2.401980 2.500859 2.860547 1.431102 2.442714 3.782134 0.000000 4.115005 4.925463 3.689410 2.868078 2.471144 2.452294 1.423509 4.302624 1.395759 0.000000 1.401400 1.259690 5.071903 2.573419 1.496268 3.882183 2.499764 3.063734 4.355787 3.824780 0.000000 5.832239 4.227671 2.444307 2.448127 3.811012 2.779005 4.913249 1.396524 4.209625 5.080946 4.458181 0.000000 6.544752 5.313462 1.345786 2.811193 4.257267 2.342321 5.034849 2.443445 3.629146 4.792551 5.264764 1.430164 0.000000 1.494419 2.737050 7.513111 5.025634 3.782024 6.267753 4.186770 5.431190 6.491818 5.605615 2.460669 6.822288 7.716156 0.000000 2.491741 3.306604 8.090541 5.650161 4.500051 6.891690 4.927593 5.956003 7.150488 6.299885 3.226582 7.303179 8.236746 1.531373 0.000000 2.267239 3.930919 5.314078 3.452824 2.153762 3.924721 1.092507 4.708182 3.430023 2.185139 2.671303 5.896011 6.107426 3.664440 4.429351 0.000000 4.122480 2.140222 3.954220 2.186651 2.810036 3.455584 4.202493 1.091713 4.676723 4.969031 2.732577 2.175938 3.446138 4.850582 5.324201 4.915135 0.000000 6.078965 6.306523 2.570903 3.473448 3.954342 2.163769 3.451548 4.624136 1.094333 2.186633 5.449924 4.792708 3.913289 7.565723 8.208944 4.357550 5.597244 0.000000 4.710136 5.853484 4.567143 3.962720 3.452590 3.448512 2.181797 5.397383 2.166365 1.094785 4.681422 6.146255 5.758634 6.156787 6.838280 2.508931 6.049354 2.535756 0.000000 6.541346 4.665185 3.414950 3.449644 4.723348 3.872615 5.914919 2.170359 5.302591 6.161960 5.141379 1.094647 2.189190 7.371551 7.786437 6.854776 2.525961 5.855281 7.233182 0.000000 2.051960 3.730289 8.200243 5.762856 4.424738 6.899599 4.545037 6.309275 6.943981 5.911082 3.283093 7.702252 8.513252 1.101838 2.197354 3.814859 5.800794 7.981249 6.301260 8.303024 0.000000 2.121901 2.414227 7.565183 5.077319 4.024295 6.417913 4.692447 5.231769 6.833040 6.102521 2.582561 6.581859 7.605279 1.103945 2.188949 4.349217 4.504761 7.920722 6.763536 7.007426 1.810244 0.000000 7.637908 6.329325 2.077737 3.907887 5.353028 3.323243 6.090474 3.438801 4.479115 5.736685 6.346019 2.199356 1.096806 8.790050 9.285693 7.171555 4.360038 4.554390 6.642748 2.527159 9.598404 8.644714 0.000000 3.444324 4.113196 9.134628 6.675285 5.547502 7.953870 5.986362 6.881199 8.236569 7.370273 4.203631 8.213531 9.219184 2.169417 1.105949 5.435999 6.155820 9.299591 7.881189 8.615552 2.536167 2.552576 10.254881 0.000000 2.803800 2.842659 7.629451 5.248001 4.310133 6.538496 4.978769 5.357197 6.976066 6.309583 3.047152 6.637983 7.643513 2.182127 1.102710 4.706608 4.664270 8.033710 6.973467 7.036194 3.110333 2.512289 8.651838 1.788520 0.000000 2.724807 3.991017 8.207726 5.865925 4.640925 6.961010 4.795293 6.369039 7.034154 6.077353 3.623275 7.704036 8.497366 2.184596 1.103687 4.179215 5.886376 8.042044 6.481543 8.283837 2.552573 3.106681 9.554339 1.789937 1.796134 0.000000 C12H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,8,9,13,4,5,6,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s6;s7s9;s1s2s5;s8;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2249739 0.3739243 0.2950203 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= 6328 NPrTT= 32733 LenC2= 5784 LenP2D= 19661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.02D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.996878614453 -667.958696229043 0.038182385410 -668.113976833010 -0.155280603967 -668.168591585250 -0.054614752240 -668.221931248618 -0.053339663369 -668.226358918322 -0.004427669704 -668.226871144915 -0.000512226593 -668.227064305954 -0.000193161039 -668.227084039560 -0.000019733606 -668.227253004879 -0.000168965319 -668.227252932983 0.000000071896 -668.227253239724 -0.000000306741 -668.227253295366 -0.000000055641 -668.227253324386 -0.000000029020 -668.227253326985 -0.000000002600 -668.227253327039 -0.000000000054 -668.227253327050 -0.000000000011 -668.227253327 17 6.649793725258e+02 -3.385794158607e+03 1.138540863075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 4.92D+02 1.46D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.71D+02 2.63D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 7.67D-01 1.03D-01. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 3.31D-04 1.86D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 4.24D-08 1.78D-05. 12 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 6.94D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.34D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.550 -12.443 168.785 5.729 1.491 67.497 381.111 -26.768 399.611 20.058 6.461 101.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.600S 2018-03-26T23:25:14.000+02:00 -18.80654 -18.76347 -14.00348 -10.03543 -9.95971 -9.95129 -9.94243 -9.93949 -9.93863 -9.92529 -9.92283 -9.92133 -9.92058 -9.92018 -9.89644 -1.00878 -0.93073 -0.87144 -0.78883 -0.73990 -0.71471 -0.69206 -0.68547 -0.61112 -0.59020 -0.57606 -0.56190 -0.50820 -0.48627 -0.47342 -0.45897 -0.44206 -0.42460 -0.41504 -0.40768 -0.40069 -0.38876 -0.37715 -0.37517 -0.36011 -0.35559 -0.34750 -0.33546 -0.32929 -0.31863 -0.31166 -0.29554 -0.27969 -0.25964 -0.24055 -0.23320 -0.22219 -0.20724 -0.10834 -0.05955 -0.05787 0.00190 0.03925 0.04870 0.09191 0.10121 0.10467 0.11108 0.12636 0.13214 0.13605 0.14310 0.14582 0.15605 0.15608 0.16616 0.18176 0.18949 0.19420 0.20226 0.20626 0.21179 0.22568 0.24049 0.24139 0.24928 0.26216 0.26472 0.27333 0.27528 0.28718 0.29012 0.29970 0.30831 0.31536 0.32142 0.33062 0.34243 0.34710 0.35150 0.35411 0.37211 0.37574 0.37921 0.38280 0.39381 0.39560 0.39896 0.41291 0.42669 0.43208 0.44145 0.44372 0.47761 0.49641 0.50751 0.52606 0.54541 0.55474 0.56037 0.58391 0.60185 0.61843 0.63094 0.64688 0.65354 0.69797 0.71783 0.71994 0.74942 0.76598 0.78221 0.81587 0.84870 0.86337 0.87827 0.88344 0.91656 0.92972 0.94823 0.95886 0.97387 0.98961 1.03024 1.03607 1.04956 1.08192 1.08410 1.10949 1.12444 1.14229 1.17018 1.17425 1.21261 1.26490 1.29126 1.35555 1.41597 1.44862 1.47864 1.69922 1.77119 22.25651 22.45907 22.48621 22.50764 22.56173 22.59519 22.60177 22.61109 22.66222 22.69736 22.72611 22.76994 31.53974 41.51465 41.56156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.293101 -0.277895 -0.026956 0.267265 0.109179 -0.061069 -0.340414 -0.299120 -0.308851 -0.217235 0.203226 -0.185159 -0.370392 -0.257030 -0.665449 0.279650 0.312137 0.267394 0.236474 0.230878 0.222835 0.234911 0.242178 0.218356 0.251405 0.226782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.293101 -0.277895 -0.026956 0.267265 0.109179 -0.061069 -0.060764 0.013017 -0.041457 0.019240 0.203226 0.045719 -0.128214 0.200716 0.031093 0.00000 -9.19272178e-01 2.16832719e-01 1.67308639e-02 2.03550301e+02 -1.24430393e+01 1.68785195e+02 5.72895316e+00 1.49144973e+00 6.74966092e+01 -6.6128 -2.3882 -0.0007 -0.0003 0.0005 6.8291 25.8718 57.3903 79.4146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6119 57.3655 79.3863 111.6521 151.0208 180.4223 210.3193 227.3791 270.8527 324.1199 366.7552 400.5054 428.6467 457.9473 469.6952 514.8119 533.0420 557.3355 631.0113 633.1087 725.6895 729.1665 763.7863 779.5174 808.8831 821.0295 827.6398 842.9352 869.0181 950.9610 952.9111 960.8163 1003.9774 1015.6736 1016.1938 1040.0251 1070.3503 1093.1468 1099.5169 1151.3879 1154.1719 1186.1665 1231.5823 1241.1953 1245.6254 1280.2666 1347.2446 1356.5295 1378.3082 1386.9964 1390.8708 1413.7150 1452.7758 1457.0380 1463.2622 1485.0843 1496.8701 1557.3561 1580.8719 1599.7242 1616.0612 2993.2927 3030.6037 3088.3256 3093.4054 3119.0887 3123.3418 3145.5380 3156.5539 3170.1115 3185.9484 3186.5670 4.2474 3.6090 4.9137 4.8668 2.4456 4.0150 4.3138 1.3031 5.4903 3.0573 7.9104 4.2086 3.6193 5.5693 3.1864 3.9903 7.0861 6.7078 4.0806 6.4491 3.8926 4.2793 1.7932 2.8952 3.0989 1.9390 1.3239 2.7935 3.8930 4.7474 1.4197 1.4098 1.3618 1.3846 2.8771 2.7741 1.9857 2.4708 2.7041 1.2577 1.6624 1.5020 1.8001 2.3981 2.3489 1.1175 3.7210 1.2979 2.4796 1.9770 1.2377 3.4177 1.9364 1.2821 1.0447 1.0523 4.0854 7.0396 6.5561 6.6633 8.0643 1.0361 1.0591 1.0974 1.1035 1.1060 1.0895 1.0876 1.0933 1.0951 1.0958 1.0963 0.0016 0.0070 0.0182 0.0357 0.0329 0.0770 0.1124 0.0397 0.2373 0.1892 0.6269 0.3977 0.3918 0.6882 0.4142 0.6231 1.1863 1.2276 0.9573 1.5230 1.2078 1.3405 0.6164 1.0365 1.1946 0.7701 0.5343 1.1695 1.7322 2.5295 0.7596 0.7668 0.8088 0.8415 1.7505 1.7679 1.3403 1.7396 1.9261 0.9824 1.3048 1.2451 1.6087 2.1767 2.1473 1.0792 3.9793 1.4072 2.7753 2.2408 1.4107 4.0245 2.4079 1.6037 1.3179 1.3673 5.3932 10.0595 9.6536 10.0468 12.4088 5.4698 5.7313 6.1666 6.2213 6.3393 6.2621 6.3401 6.4185 6.4843 6.5534 6.5589 0.6572 0.4172 0.4574 6.5438 0.7136 2.1902 1.5738 3.3572 2.5665 21.4571 0.6751 0.6783 2.2866 4.0396 0.2534 13.5944 1.2111 6.2458 0.4046 1.0058 3.2784 13.1446 1.1712 10.3239 1.3966 0.2811 96.3893 16.5149 3.5788 53.9592 0.1281 0.0206 0.6778 7.4112 75.6060 49.6527 16.7595 176.6292 105.7201 10.0530 43.0780 61.7329 7.7210 76.5818 165.3969 1.1372 13.1461 3.7400 3.1650 3.4278 24.0806 1.5853 7.5526 14.0779 14.2184 13.0156 72.0097 18.4155 33.4556 65.8391 50.2015 21.9451 36.6403 38.9401 0.8946 30.9732 22.4990 6.7863 20.7132 8.9127 9.5521 12.8785 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.05 -0.11 0.01 -0.05 0.26 0.02 0.02 -0.08 0.01 -0.01 0.02 0.00 -0.03 0.07 0.00 0.01 -0.01 -0.02 -0.03 0.10 0.03 -0.01 -0.03 -0.02 0.00 0.03 -0.03 -0.02 0.09 0.01 -0.05 0.09 0.05 0.01 -0.10 0.04 0.03 -0.12 0.02 -0.06 -0.12 -0.12 0.22 -0.10 -0.03 -0.05 0.14 0.04 -0.02 0.01 -0.02 0.02 0.02 -0.05 -0.02 0.13 0.06 0.02 -0.14 0.08 -0.15 -0.33 0.07 -0.18 0.07 0.05 0.04 -0.18 -0.12 0.21 -0.13 -0.18 0.31 0.11 -0.18 0.35 -0.29 0.00 0.05 0.09 -0.02 0.05 0.11 0.02 -0.02 -0.13 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