Gaussian 09 GINC-KIMIK2110 CBGUSER 000146643 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11519999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.2,12.2/rA:25OON2N2N1CCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s6;s2s7;s8;s8;s10;s11;s12s13;s6;s7;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1798.inp" -scrdir="/scratch/" chk=000146643.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146643 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 16 16 14 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 2 3 3 4 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 7 21 9 25 4 6 5 7 8 15 9 16 10 11 17 18 12 19 13 20 14 22 14 23 24 1.4294 0.9725 1.4241 0.9724 1.2402 1.4733 1.1407 1.5405 1.5169 1.1017 1.5285 1.0975 1.3824 1.3826 1.0946 1.0937 1.395 1.0857 1.3949 1.0859 1.3946 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 9 4 3 3 3 7 7 8 1 1 1 6 6 9 6 6 10 2 2 2 7 7 17 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 25 6 7 8 15 8 15 15 6 9 16 9 16 16 10 11 11 7 17 18 17 18 18 12 19 19 13 20 20 14 22 22 14 23 23 13 24 24 107.4328 107.4928 115.4222 109.6741 112.5538 108.4879 111.7841 107.0614 107.0432 109.638 108.6082 106.5824 112.2224 110.2464 109.3705 119.0843 119.0976 121.8181 108.7791 107.082 108.3797 110.9217 112.5545 108.9442 119.0902 122.135 118.7696 119.0801 121.5477 119.3722 120.002 120.0077 119.99 120.0051 120.0028 119.9921 120.0045 120.0034 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 3 3 4 4 5 5 23 23 -1 -2 180.6642 estimate D2E/DX2|estimate D2E/DX2 180.4385 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 21 21 21 25 25 25 4 4 4 3 3 3 8 8 8 15 15 15 3 3 7 7 15 15 1 1 1 6 6 6 16 16 16 6 6 11 11 6 6 10 10 8 8 19 19 8 8 20 20 10 10 22 22 11 11 23 23 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 9 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 9 16 7 17 18 7 8 15 1 9 16 1 9 16 1 9 16 10 11 10 11 10 11 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -179.6997 -56.7534 60.984 61.4605 -178.6015 -61.2151 -147.1241 87.7589 -30.5029 177.312 56.5303 -65.6494 -57.1286 -177.9103 59.91 59.7959 -60.9858 176.8345 33.9801 -146.0478 -89.9766 89.9956 153.0879 -26.9399 57.4527 -60.0729 177.5748 178.8268 61.3013 -61.0511 -58.4969 -176.0224 61.6252 179.9895 0.8248 0.0182 -179.1466 -179.9836 0.0694 -0.0123 -179.9592 -0.0137 -179.8194 179.1794 -0.6263 0.0019 179.9948 179.95 -0.0571 0.0038 -179.9408 179.8095 -0.1351 0.0022 179.9468 -179.9907 -0.0461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5279 LenP2D= 18128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.52D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00251 0.00315 0.00624 0.01145 0.01274 0.01599 0.02156 0.02158 0.02158 0.02160 0.02189 0.02233 0.02246 0.02306 0.04309 0.04851 0.05250 0.05422 0.05619 0.05881 0.07481 0.07668 0.08506 0.11278 0.11738 0.13746 0.15606 0.15899 0.16000 0.16003 0.16008 0.16322 0.16786 0.17342 0.18332 0.19426 0.20595 0.21990 0.22010 0.22251 0.23596 0.24626 0.26017 0.29000 0.29619 0.31402 0.33553 0.33991 0.34267 0.34549 0.35091 0.35261 0.35269 0.35304 0.35327 0.35567 0.39855 0.42421 0.42996 0.43202 0.46322 0.46738 0.48240 0.48761 0.52413 0.53053 0.87170 1.20900 RFO step: Lambda=-1.04288641D-07. 1 2 3 0.00194091 0.00000168 0.00000000 0.00000119 0.00000004 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.76510 1.88350 2.80127 1.87181 2.39240 2.85958 2.24274 2.92397 2.88553 2.09737 2.91581 2.10361 2.67924 2.67403 2.08389 2.08673 2.66810 2.07263 2.66908 2.07083 2.67294 2.07072 2.67183 2.07034 2.07067 1.84776 1.91058 2.06804 1.83651 1.97611 1.90994 1.96512 1.86309 1.90856 1.84499 1.90317 1.92591 1.97671 1.90391 1.90837 2.11164 2.08892 2.08223 1.89347 1.82387 1.95410 1.92735 1.94733 1.91393 2.10006 2.08950 2.09357 2.10148 2.08555 2.09591 2.09711 2.09195 2.09413 2.09665 2.09131 2.09523 2.08884 2.09694 2.09741 3.29536 3.20007 -2.78046 -0.64986 1.44649 1.42488 -2.80204 -0.73173 3.13472 0.98152 -1.15229 2.96363 0.88095 -1.24864 -1.15936 3.04115 0.91155 0.93507 -1.14761 3.00598 0.66937 -2.50314 -1.41127 1.69941 2.80395 -0.36855 0.87539 -1.11377 3.03606 2.92434 0.93517 -1.19818 -1.23174 3.06228 0.92893 3.11562 -0.03713 0.00482 3.13525 -3.11083 0.00671 0.00038 3.11792 -0.00550 3.13440 -3.13591 0.00400 -0.00492 3.13716 -3.12231 0.01977 0.00095 3.14071 -3.13895 0.00080 0.00424 -3.13552 -3.13784 0.00559 0.00000 -0.00002 0.00005 -0.00003 -0.00010 0.00007 0.00007 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00006 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 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 -0.00011 -0.00002 -0.00009 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00007 0.00000 0.00004 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 0.00002 -0.00004 -0.00013 0.00015 0.00003 0.00003 -0.00002 -0.00007 0.00000 0.00002 0.00005 -0.00002 0.00001 -0.00006 0.00009 -0.00002 -0.00005 0.00001 0.00011 -0.00004 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00017 -0.00013 -0.00011 -0.00008 0.00065 0.00058 0.00067 -0.00075 -0.00067 -0.00066 0.00054 0.00055 0.00052 0.00037 0.00038 0.00035 0.00038 0.00039 0.00036 0.00072 0.00087 0.00085 0.00100 0.00080 0.00096 0.00003 0.00007 0.00010 -0.00003 0.00002 0.00004 -0.00001 0.00004 0.00006 0.00011 0.00000 -0.00005 -0.00015 -0.00008 -0.00009 0.00007 0.00006 0.00000 0.00003 0.00011 0.00014 -0.00005 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00006 0.00002 -0.00010 -0.00014 0.00020 0.00002 -0.00015 -0.00002 -0.00003 -0.00007 0.00000 0.00002 -0.00011 -0.00006 -0.00008 -0.00011 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 -0.00002 -0.00003 -0.00001 -0.00001 -0.00015 0.00021 0.00016 -0.00035 -0.00001 0.00004 -0.00005 -0.00007 -0.00003 -0.00002 0.00023 0.00002 -0.00012 -0.00007 0.00004 0.00003 -0.00006 0.00020 -0.00030 0.00018 0.00003 -0.00003 -0.00002 -0.00006 0.00007 -0.00003 0.00006 -0.00003 0.00000 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00026 0.00055 -0.00093 -0.00071 -0.00090 0.00059 0.00087 0.00080 0.00020 -0.00002 0.00019 -0.00034 -0.00039 -0.00040 -0.00001 -0.00006 -0.00007 -0.00006 -0.00010 -0.00011 0.00178 0.00175 0.00141 0.00138 0.00140 0.00137 0.00126 0.00097 0.00085 0.00129 0.00100 0.00088 0.00138 0.00108 0.00097 -0.00004 0.00000 0.00000 0.00003 -0.00004 0.00005 -0.00007 0.00001 0.00005 0.00010 0.00002 0.00006 0.00010 0.00012 0.00001 0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00005 -0.00005 -0.00007 -0.00007 -0.00011 -0.00007 -0.00007 -0.00009 -0.00015 0.00017 0.00008 -0.00014 -0.00008 -0.00003 -0.00003 0.00002 0.00005 -0.00011 -0.00004 -0.00008 -0.00012 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00007 -0.00002 -0.00003 -0.00004 0.00008 -0.00012 0.00017 0.00002 -0.00020 0.00001 0.00007 -0.00007 -0.00015 -0.00003 0.00000 0.00028 0.00000 -0.00012 -0.00014 0.00013 0.00002 -0.00012 0.00020 -0.00019 0.00014 -0.00002 0.00000 -0.00001 -0.00010 0.00011 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00020 0.00071 -0.00106 -0.00082 -0.00098 0.00124 0.00145 0.00147 -0.00055 -0.00069 -0.00047 0.00020 0.00017 0.00012 0.00035 0.00032 0.00028 0.00032 0.00029 0.00024 0.00250 0.00262 0.00226 0.00238 0.00220 0.00232 0.00129 0.00104 0.00095 0.00126 0.00101 0.00093 0.00137 0.00112 0.00103 0.00007 0.00000 -0.00005 -0.00012 -0.00012 -0.00005 0.00000 0.00007 0.00006 0.00013 0.00013 0.00020 0.00005 0.00012 -0.00003 0.00004 -0.00001 -0.00001 -0.00008 -0.00008 -0.00004 -0.00004 -0.00011 -0.00011 2.76499 1.88343 2.80120 1.87171 2.39226 2.85974 2.24281 2.92383 2.88545 2.09733 2.91578 2.10363 2.67930 2.67393 2.08385 2.08665 2.66797 2.07261 2.66908 2.07083 2.67296 2.07070 2.67176 2.07032 2.07063 1.84772 1.91066 2.06791 1.83667 1.97613 1.90974 1.96513 1.86316 1.90849 1.84485 1.90314 1.92592 1.97699 1.90391 1.90825 2.11150 2.08904 2.08224 1.89336 1.82407 1.95391 1.92749 1.94731 1.91394 2.10005 2.08940 2.09368 2.10147 2.08559 2.09587 2.09711 2.09199 2.09409 2.09664 2.09131 2.09523 2.08885 2.09691 2.09743 3.29516 3.20078 -2.78152 -0.65068 1.44552 1.42612 -2.80059 -0.73026 3.13417 0.98083 -1.15276 2.96383 0.88112 -1.24852 -1.15901 3.04147 0.91183 0.93539 -1.14732 3.00623 0.67187 -2.50051 -1.40902 1.70179 2.80615 -0.36623 0.87668 -1.11274 3.03701 2.92560 0.93619 -1.19725 -1.23037 3.06340 0.92996 3.11569 -0.03713 0.00477 3.13513 -3.11095 0.00667 0.00038 3.11799 -0.00545 3.13453 -3.13578 0.00420 -0.00487 3.13728 -3.12234 0.01981 0.00094 3.14070 -3.13904 0.00072 0.00420 -3.13556 -3.13795 0.00548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.006996 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762460e-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 1 1 2 2 3 3 4 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 7 21 9 25 4 6 5 7 8 15 9 16 10 11 17 18 12 19 13 20 14 22 14 23 24 1.4632 0.9967 1.4824 0.9905 1.266 1.5132 1.1868 1.5473 1.527 1.1099 1.543 1.1132 1.4178 1.415 1.1027 1.1042 1.4119 1.0968 1.4124 1.0958 1.4145 1.0958 1.4139 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 9 4 3 3 3 7 7 8 1 1 1 6 6 9 6 6 10 2 2 2 7 7 17 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 3 4 5 23 -1 188.81 -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 21 21 21 25 25 25 4 4 4 3 3 3 8 8 8 15 15 15 3 3 7 7 15 15 1 1 1 6 6 6 16 16 16 6 6 11 11 6 6 10 10 8 8 19 19 8 8 20 20 10 10 22 22 11 11 23 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 9 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 9 16 7 17 18 7 8 15 1 9 16 1 9 16 1 9 16 10 11 10 11 10 11 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -159.3086 -37.234 82.878 81.6396 -160.545 -41.9253 179.606 56.2372 -66.0214 169.8034 50.4749 -71.5419 -66.4267 174.2448 52.228 53.5755 -65.753 172.2302 38.3519 -143.4192 -80.86 97.3689 160.6545 -21.1166 50.1561 -63.8145 173.9535 167.5522 53.5815 -68.6505 -70.5737 175.4557 53.2236 178.5119 -2.1277 0.2763 179.6368 -178.2372 0.3846 0.0217 178.6434 -0.3153 179.5879 -179.6742 0.229 -0.2817 179.7461 -178.8952 1.1326 0.0542 179.9492 -179.8489 0.0461 0.2431 -179.6518 -179.7847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.2,12.2/rA:25OON2N2N1CCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s6;s2s7;s8;s8;s10;s11;s12s13;s6;s7;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767029 0.000000 3.715163 4.243851 0.000000 4.651171 5.198805 1.240175 0.000000 5.624129 6.169193 2.380786 1.140666 0.000000 2.428211 3.781380 1.473254 2.297216 3.300210 0.000000 1.429396 2.401244 2.464066 3.529816 4.592320 1.540458 0.000000 2.900681 4.932090 2.487121 3.128782 3.984734 1.516901 2.531474 0.000000 2.402912 1.424092 2.932144 3.807016 4.759647 2.547649 1.528541 3.893632 0.000000 3.897352 5.646103 2.858111 3.533415 4.382076 2.500112 3.335388 1.382375 4.696222 0.000000 3.119117 5.613973 3.691032 4.117788 4.778934 2.500444 3.335872 1.382564 4.670070 2.416139 0.000000 4.841595 6.858196 4.218801 4.750995 5.452206 3.782003 4.557642 2.394145 5.996975 1.394954 2.789854 0.000000 4.240264 6.831634 4.822017 5.200206 5.775947 3.782112 4.557856 2.394124 5.976396 2.789697 1.394885 2.415857 0.000000 4.983533 7.377632 5.033736 5.463453 6.066708 4.281309 5.059208 2.764408 6.541680 2.415883 2.416078 1.394639 1.394890 0.000000 2.643822 4.048678 2.100878 2.423976 3.162086 1.101730 2.140725 2.120010 2.761925 3.338770 2.571192 4.483497 3.945270 4.723350 0.000000 2.035469 2.637832 2.764977 3.978199 5.107351 2.178916 1.097509 2.785010 2.157265 3.140820 3.764759 4.308983 4.782690 5.007061 3.060824 0.000000 2.672383 2.035184 3.313510 3.902549 4.679531 2.817579 2.174748 4.208639 1.094605 5.225896 4.757896 6.498844 6.128759 6.881824 2.581996 3.073041 0.000000 3.371883 2.050981 2.637468 3.442144 4.365143 2.839661 2.194349 4.255265 1.093729 4.850447 5.239186 6.220879 6.528376 6.945780 3.170782 2.538488 1.780937 0.000000 4.289271 5.520425 2.577007 3.347561 4.256686 2.727712 3.417327 2.164813 4.594438 1.085718 3.408086 2.140685 3.875174 3.391247 3.714815 3.010226 5.266929 4.525510 0.000000 2.941460 5.459180 4.036320 4.366056 4.944552 2.717969 3.414318 2.159056 4.540388 3.404388 1.085858 3.875663 2.147232 3.395799 2.371464 4.092774 4.395505 5.234873 4.314157 0.000000 0.972484 2.342844 4.408467 5.414589 6.418735 3.266299 1.954939 3.788038 2.522509 4.644277 4.030998 5.557868 5.056530 5.734860 3.524389 2.271012 2.890395 3.528562 4.929304 3.849748 0.000000 5.742574 7.567767 4.862075 5.383504 6.053026 4.652877 5.359963 3.380816 6.758489 2.154354 3.876039 1.086189 3.400113 2.153881 5.437655 4.947430 7.353270 6.876454 2.460767 4.961844 6.386093 0.000000 4.824547 7.526013 5.773639 6.076264 6.563984 4.653010 5.361063 3.380743 6.726618 3.875806 2.154173 3.400014 1.086108 2.154064 4.636394 5.669988 6.764924 7.366411 4.961260 2.470584 5.597794 4.296908 0.000000 5.955257 8.392464 6.086581 6.474240 7.015256 5.367367 6.108444 3.850466 7.604553 3.400122 3.400203 2.153917 2.154022 1.086059 5.787202 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112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77805 -18.76525 -14.16996 -14.08252 -14.05827 -9.96672 -9.96630 -9.94874 -9.91432 -9.90397 -9.90370 -9.90322 -9.90264 -9.90231 -1.08367 -0.97622 -0.94686 -0.93700 -0.79699 -0.74668 -0.68592 -0.68417 -0.64306 -0.58197 -0.56235 -0.54838 -0.51036 -0.48891 -0.47975 -0.47179 -0.46366 -0.44361 -0.43537 -0.41153 -0.40780 -0.39580 -0.38655 -0.38098 -0.37586 -0.36240 -0.33095 -0.31199 -0.30771 -0.29777 -0.28855 -0.26683 -0.25378 -0.23483 -0.22851 -0.22393 -0.22224 -0.07602 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85954 0.94000 0.90727 1.24321 0.99335 1.23369 0.44320 0.22344 0.45279 1.13229 0.85953 0.94552 0.89294 1.25838 1.14278 1.06356 0.48394 0.37541 0.26113 1.15964 0.83044 0.87041 0.78272 1.08887 0.81202 1.03076 0.31879 -0.06276 0.25177 1.15942 0.83069 0.89745 0.44580 1.02016 1.03979 0.99679 0.29432 0.07972 0.25905 1.16040 0.82961 0.95156 0.78406 0.94734 0.92097 0.83656 0.23473 0.18178 0.18223 1.17431 0.81388 0.73176 0.68082 0.90988 0.80428 0.90556 0.09658 0.03656 0.18491 1.17440 0.81403 0.74801 0.51703 0.89348 0.79197 0.88486 0.07923 0.08824 0.14615 1.17432 0.81386 0.75860 0.34420 0.88379 0.81683 0.92320 -0.15715 0.13801 -0.20224 1.17432 0.81418 0.74572 0.58675 0.85185 0.80629 0.96665 0.08557 0.08869 0.24968 1.17432 0.81399 0.75075 0.53462 0.92738 0.79920 0.92059 0.07181 0.23117 0.18335 1.17434 0.81400 0.75467 0.52950 0.92558 0.79117 0.92506 0.07551 0.20066 0.20049 1.17438 0.81410 0.75579 0.50901 0.92152 0.78373 0.92055 0.02050 0.20190 0.12882 1.17438 0.81411 0.75603 0.51042 0.92131 0.78732 0.91746 0.03459 0.23167 0.09334 1.17438 0.81413 0.75616 0.51744 0.93754 0.78643 0.90136 0.15135 0.20450 0.00039 0.51599 0.25046 0.52282 0.25232 0.51735 0.24950 0.51913 0.25406 0.51829 0.21733 0.51910 0.23180 0.48916 0.14957 0.52083 0.24824 0.52054 0.24725 0.52039 0.24543 0.49859 0.16062 0.3881 -1.4407 1.6899 2.2543 -80.8679 -91.4434 -75.3393 -1.5734 -3.8976 -1.2709 1.6823 -8.8932 7.2109 -1.5734 -3.8976 -1.2709 71.2730 -34.0301 2.0200 2.2300 9.3559 16.0416 0.1616 -4.5433 19.4125 17.6308 -2507.5741 -1303.0771 -342.0596 -161.4391 -27.6131 43.7249 33.9734 -7.0264 -1.2575 -635.8230 -399.3835 -259.7685 -18.8157 -42.0288 15.1483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.2,12.2/rA:25OON2N2N1CCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s6;s2s7;s8;s8;s10;s11;s12s13;s6;s7;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756871 0.000000 3.693787 4.265237 0.000000 4.761651 5.493057 1.266005 0.000000 5.897534 6.642443 2.444597 1.186804 0.000000 2.400265 3.845238 1.513224 2.391703 3.506930 0.000000 1.463228 2.455364 2.431804 3.627289 4.808830 1.547300 0.000000 2.963917 5.009851 2.538434 2.977538 3.853852 1.526959 2.557562 0.000000 2.448500 1.482368 2.833631 4.033239 5.173603 2.580761 1.542979 3.936874 0.000000 3.959418 5.698698 2.983812 3.273484 3.990131 2.563393 3.331173 1.417795 4.684899 0.000000 3.275822 5.777227 3.764037 4.043387 4.759714 2.544425 3.459373 1.415037 4.840606 2.444642 0.000000 4.946957 6.928865 4.359195 4.467896 4.969912 3.859568 4.584550 2.454582 6.017573 1.411897 2.823256 0.000000 4.416057 6.991506 4.927947 5.062411 5.610812 3.847549 4.677146 2.453637 6.138629 2.823853 1.412416 2.445469 0.000000 5.140300 7.501450 5.171103 5.240605 5.703134 4.364885 5.143035 2.838293 6.643466 2.449612 2.449226 1.414461 1.413872 0.000000 2.541346 4.073562 2.153868 2.751164 3.727581 1.109878 2.148405 2.164863 2.834443 3.444529 2.634939 4.606339 4.037820 4.845691 0.000000 2.124361 2.787488 2.756069 3.940522 5.095931 2.181686 1.113184 2.741711 2.181216 3.031024 3.810108 4.221994 4.810141 4.983928 3.070777 0.000000 2.739543 2.057196 3.098053 4.121706 5.181224 2.791106 2.187387 4.248847 1.102748 5.222264 4.956322 6.546416 6.335819 7.025124 2.601706 3.099909 0.000000 3.417617 2.154334 2.582160 3.718794 4.790213 2.926764 2.202988 4.287182 1.104249 4.797314 5.394739 6.183831 6.657695 6.996893 3.349878 2.497592 1.804107 0.000000 4.303888 5.517781 2.687844 3.033872 3.760885 2.771041 3.351547 2.180577 4.490269 1.096789 3.438737 2.177784 3.920631 3.442756 3.800416 2.845204 5.156951 4.365427 0.000000 3.097246 5.643801 4.074579 4.394091 5.125366 2.736271 3.560314 2.174856 4.762913 3.436655 1.095834 3.918952 2.178900 3.442339 2.387387 4.175593 4.658469 5.457686 4.342595 0.000000 0.996704 2.163170 4.354415 5.502837 6.664160 3.233020 1.982931 3.927966 2.415354 4.830481 4.258368 5.821063 5.352642 6.048645 3.338416 2.503345 2.733253 3.451737 5.060675 4.022670 0.000000 5.840124 7.614477 5.014434 5.061641 5.453378 4.737577 5.368415 3.445762 6.741831 2.175946 3.919023 1.095777 3.439300 2.179597 5.571030 4.837552 7.364168 6.786614 2.505077 5.014724 6.656083 0.000000 5.023494 7.712245 5.876369 5.975392 6.466929 4.719159 5.505976 3.443856 6.930711 3.919421 2.175853 3.439635 1.095578 2.179582 4.721794 5.728110 7.027148 7.539591 5.016202 2.506699 5.912102 4.346586 0.000000 6.128428 8.522743 6.235502 6.240272 6.605902 5.460614 6.201444 3.934038 7.714411 3.442696 3.442667 2.181304 2.181060 1.095749 5.919849 5.987584 8.108836 8.067154 4.347857 4.348408 7.006073 2.512384 2.513192 0.000000 3.285432 0.990518 4.536323 5.786345 6.931993 4.265787 2.813241 5.309119 2.038941 5.768178 6.200237 6.964743 7.324278 7.665041 4.704041 2.749276 2.873054 2.334635 5.450335 6.218669 2.717923 7.530460 8.110634 8.653741 0.000000 0.8774627 0.4814897 0.3537694 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5265 LenP2D= 18031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.04D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -663.044863661996 -662.483661882929 0.561201779067 -662.971139689167 -0.487477806239 -663.015034224394 -0.043894535226 -663.211086532611 -0.196052308217 -663.293247086519 -0.082160553909 -663.307341158122 -0.014094071603 -663.308256331972 -0.000915173850 -663.308391346980 -0.000135015008 -663.308405343625 -0.000013996644 -663.308409687126 -0.000004343501 -663.308417078880 -0.000007391755 -663.308414666362 0.000002412518 -663.308417301802 -0.000002635440 -663.308417378280 -0.000000076478 -663.308417396316 -0.000000018035 -663.308417399268 -0.000000002952 -663.308417399372 -0.000000000104 -663.308417399386 -0.000000000014 -663.308417399366 0.000000000020 -663.308417399 20 6.611737841631e+02 -3.277812948123e+03 1.088798671655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52689036e-01 -5.66803342e-01 6.64871868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022908126 0.000005796 -0.021177520 -0.017437666 -0.027413505 -0.008929361 -0.012743599 -0.014245983 0.027875666 -0.001617320 -0.060924235 0.025976376 0.006626603 0.090431865 -0.043100696 0.005154244 -0.017506881 -0.014017640 -0.007693772 0.012637983 0.005180349 -0.031470103 0.010074125 -0.000827468 0.005230238 0.020158714 0.000525768 0.010201257 0.001595024 0.019208670 0.008413715 -0.005875403 -0.015315058 0.005784997 0.001776503 0.010639016 0.005728836 -0.005735940 -0.009515580 0.013198604 -0.002878995 0.001207422 -0.003506467 -0.002848947 -0.007249877 0.001245540 0.006953933 0.014508973 -0.000277911 -0.001234619 -0.005602954 0.002821658 0.011848168 0.002488343 -0.006158896 0.004079685 0.002025505 -0.005269339 -0.001056565 -0.003964724 -0.012205722 -0.012585791 0.000820711 0.003412521 0.001426594 0.005576554 0.003348403 -0.002669592 -0.004952045 0.006676150 -0.001192280 0.000511405 -0.002370097 -0.004819653 0.018108165 0.090431865 0.017416409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.330519236459 -663.330559315039 -0.000040078580 -663.330557783835 0.000001531204 -663.330559461177 -0.000001677342 -663.330559556761 -0.000000095584 -663.330559576936 -0.000000020174 -663.330559577527 -0.000000000591 -663.330559577599 -0.000000000072 -663.330559577602 -0.000000000003 -663.330559578 9 6.601483549872e+02 -3.252242235644e+03 1.076813133643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785723 -18.761107 -14.162734 -14.080970 -14.061577 -9.969813 -9.966278 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85947 0.94404 0.92173 1.17882 1.02060 1.23962 0.40926 0.27762 0.47153 1.13237 0.85949 0.94676 0.91017 1.26983 1.10613 1.05409 0.51140 0.38603 0.27772 1.15980 0.83029 0.87984 0.81166 1.02767 0.80821 1.04662 0.27807 -0.04966 0.30566 1.15952 0.83070 0.89766 0.50778 0.98862 1.02186 0.99265 0.27493 0.02592 0.30771 1.16055 0.82953 0.96288 0.83280 0.87445 0.88747 0.88863 0.21654 0.17232 0.22909 1.17440 0.81389 0.73671 0.67283 0.89420 0.76965 0.92124 0.09526 0.03231 0.21317 1.17446 0.81403 0.74618 0.52952 0.88627 0.76976 0.88680 0.04682 0.07754 0.14546 1.17439 0.81395 0.75562 0.39094 0.87549 0.80943 0.90416 -0.14414 0.14265 -0.21998 1.17442 0.81418 0.74493 0.61988 0.84560 0.77514 0.96362 0.08967 0.08821 0.27713 1.17437 0.81403 0.74994 0.55727 0.92011 0.79455 0.90149 0.07833 0.24121 0.15739 1.17440 0.81403 0.75455 0.55731 0.91584 0.78201 0.91226 0.07496 0.20637 0.20233 1.17442 0.81415 0.75568 0.52432 0.91076 0.78122 0.91242 0.01299 0.20495 0.13239 1.17442 0.81415 0.75596 0.52244 0.91389 0.78400 0.90646 0.04150 0.23199 0.08147 1.17443 0.81417 0.75618 0.53498 0.93159 0.77890 0.88997 0.14460 0.20351 0.00971 0.51035 0.23699 0.51554 0.26171 0.51407 0.24840 0.51216 0.25108 0.51459 0.23897 0.51482 0.24629 0.47415 0.16019 0.51593 0.25767 0.51579 0.25677 0.51567 0.25427 0.48682 0.16282 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 O O N N N C C C C C C C C C H H H H H H H H H H H -0.455034 -0.453987 -0.098158 -0.007345 -0.054255 -0.323680 -0.076831 0.497484 -0.392771 -0.388703 -0.394058 -0.223298 -0.226273 -0.238033 0.252660 0.222749 0.237522 0.236753 0.246447 0.238890 0.365654 0.226401 0.227445 0.230064 0.350356 0.00000 -1.22103045e-01 -5.01525745e-01 6.35238612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3104 -1.2748 1.6146 2.0805 -75.8422 -95.2705 -73.3817 -1.9555 -4.7107 -1.4880 5.6559 -13.7724 8.1164 -1.9555 -4.7107 -1.4880 46.1639 -31.5117 3.3388 -7.8350 0.9444 23.0425 -7.1279 -2.6780 10.7525 20.4650 -2438.0530 -1415.0189 -330.1990 -190.1299 -44.9284 -63.8106 -12.2471 5.8254 -20.0185 -640.3453 -388.9422 -252.5689 -34.2753 -27.2379 -4.5752 0 -663.3305596 6.167E-9 4.0E-5 4.2050482,-10.2394179,6.0343698,-1.4538396,-3.5022626,-1.1062996 C01 [X(C9H11N3O2)] -0.122103 -0.5015257 0.6352386 @ 0.000008404 -0.000011920 -0.000022904 -0.000013282 -0.000048815 0.000077804 0.000011960 0.000159518 0.000014075 -0.000096153 -0.000155194 -0.000018941 0.000047493 0.000057727 0.000003735 0.000051956 -0.000116386 0.000003952 -0.000029130 0.000069608 0.000004189 0.000014573 -0.000022779 -0.000039490 0.000053457 0.000049978 -0.000050960 0.000045129 -0.000002070 0.000035016 -0.000030241 0.000010740 0.000011373 -0.000040576 0.000012949 -0.000012037 0.000007061 -0.000000406 0.000021484 -0.000001441 -0.000008456 -0.000025441 -0.000003667 0.000013939 0.000010948 -0.000005290 -0.000017443 -0.000000921 -0.000008415 0.000004695 0.000026994 -0.000007602 -0.000037257 -0.000009372 -0.000004666 0.000002529 -0.000018245 0.000004814 -0.000002328 0.000003709 0.000012324 0.000023988 0.000018823 0.000002906 -0.000003390 -0.000008446 -0.000003948 0.000003915 0.000003642 -0.000010439 0.000003466 -0.000000881 -0.000005226 0.000013390 -0.000028108 182.11519999999996 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.2,12.2/rA:25OON2N2N1CCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s6;s2s7;s8;s8;s10;s11;s12s13;s6;s7;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000146643 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.2,12.2/rA:25OON2N2N1CCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s6;s2s7;s8;s8;s10;s11;s12s13;s6;s7;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2925.inp" -scrdir="/scratch/" chk=000146643-Freq.chk nprocshared=8 mem=21GB #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 000146643 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 16 16 14 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000274 0.000060 0.098268 0.034327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.854600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.9501695682 162 380 162 51 51 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 25 25 25 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 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.2,12.2/rA:25OON2N2N1CCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s6;s2s7;s8;s8;s10;s11;s12s13;s6;s7;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756871 0.000000 3.693787 4.265237 0.000000 4.761651 5.493057 1.266005 0.000000 5.897534 6.642444 2.444597 1.186805 0.000000 2.400265 3.845238 1.513224 2.391703 3.506930 0.000000 1.463228 2.455364 2.431803 3.627288 4.808830 1.547300 0.000000 2.963917 5.009851 2.538434 2.977539 3.853852 1.526959 2.557561 0.000000 2.448500 1.482369 2.833630 4.033238 5.173603 2.580761 1.542979 3.936874 0.000000 3.959418 5.698698 2.983813 3.273485 3.990132 2.563394 3.331173 1.417795 4.684899 0.000000 3.275822 5.777227 3.764037 4.043388 4.759715 2.544425 3.459373 1.415038 4.840606 2.444641 0.000000 4.946957 6.928866 4.359195 4.467896 4.969912 3.859568 4.584549 2.454582 6.017573 1.411896 2.823256 0.000000 4.416057 6.991507 4.927947 5.062411 5.610813 3.847550 4.677146 2.453638 6.138629 2.823853 1.412416 2.445469 0.000000 5.140300 7.501450 5.171103 5.240606 5.703134 4.364886 5.143034 2.838293 6.643465 2.449612 2.449226 1.414461 1.413872 0.000000 2.541345 4.073563 2.153868 2.751164 3.727581 1.109878 2.148405 2.164863 2.834442 3.444528 2.634939 4.606339 4.037820 4.845691 0.000000 2.124361 2.787488 2.756068 3.940522 5.095931 2.181686 1.113184 2.741710 2.181215 3.031024 3.810108 4.221994 4.810141 4.983927 3.070776 0.000000 2.739543 2.057196 3.098053 4.121705 5.181224 2.791105 2.187387 4.248846 1.102748 5.222264 4.956322 6.546415 6.335819 7.025124 2.601706 3.099909 0.000000 3.417617 2.154335 2.582159 3.718793 4.790212 2.926764 2.202987 4.287181 1.104249 4.797314 5.394738 6.183830 6.657695 6.996892 3.349878 2.497592 1.804107 0.000000 4.303889 5.517781 2.687845 3.033873 3.760886 2.771042 3.351547 2.180577 4.490269 1.096790 3.438737 2.177784 3.920631 3.442756 3.800416 2.845204 5.156951 4.365426 0.000000 3.097246 5.643802 4.074579 4.394091 5.125366 2.736271 3.560315 2.174856 4.762914 3.436655 1.095833 3.918952 2.178899 3.442339 2.387387 4.175593 4.658469 5.457686 4.342595 0.000000 0.996704 2.163171 4.354415 5.502837 6.664160 3.233020 1.982931 3.927965 2.415355 4.830481 4.258367 5.821063 5.352641 6.048644 3.338416 2.503344 2.733253 3.451737 5.060675 4.022670 0.000000 5.840124 7.614478 5.014435 5.061642 5.453379 4.737578 5.368415 3.445762 6.741830 2.175946 3.919023 1.095777 3.439301 2.179597 5.571029 4.837552 7.364168 6.786614 2.505077 5.014724 6.656083 0.000000 5.023493 7.712245 5.876369 5.975392 6.466929 4.719159 5.505975 3.443855 6.930711 3.919419 2.175853 3.439635 1.095578 2.179582 4.721794 5.728110 7.027148 7.539590 5.016202 2.506698 5.912101 4.346585 0.000000 6.128428 8.522743 6.235502 6.240273 6.605902 5.460614 6.201444 3.934038 7.714411 3.442695 3.442667 2.181304 2.181060 1.095749 5.919848 5.987583 8.108836 8.067153 4.347856 4.348407 7.006072 2.512385 2.513191 0.000000 3.285432 0.990518 4.536323 5.786345 6.931992 4.265787 2.813241 5.309118 2.038941 5.768178 6.200237 6.964743 7.324278 7.665040 4.704041 2.749276 2.873054 2.334635 5.450335 6.218669 2.717924 7.530460 8.110634 8.653741 0.000000 C9H11N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.2,12.2/rA:25OON2N2N1CCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s6;s2s7;s8;s8;s10;s11;s12s13;s6;s7;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8774626 0.4814897 0.3537694 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= 5671 NPrTT= 29247 LenC2= 5265 LenP2D= 18031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.04D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -663.084045647345 -662.513847548667 0.570198098678 -662.961828877544 -0.447981328877 -662.897705434360 0.064123443184 -663.277695384537 -0.379989950177 -663.295525232102 -0.017829847565 -663.329129654326 -0.033604422224 -663.330258307137 -0.001128652811 -663.330386349893 -0.000128042756 -663.330409355971 -0.000023006078 -663.330413529627 -0.000004173655 -663.330539627048 -0.000126097422 -663.330538933588 0.000000693461 -663.330539892612 -0.000000959025 -663.330539879120 0.000000013493 -663.330540090337 -0.000000211218 -663.330540098776 -0.000000008438 -663.330540099085 -0.000000000309 -663.330540099124 -0.000000000039 -663.330540099130 -0.000000000006 -663.330540099 20 6.601485323595e+02 -3.252242516331e+03 1.076813274305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 2818572288 MDV= 2731306215 LenX= 2731306215 LenY= 2731279530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 2.51D+02 6.31D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 3.00D+02 3.56D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 1.28D+00 1.75D-01. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 5.40D-04 4.00D-03. 58 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 1.04D-07 4.15D-05. 6 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 1.10D-11 2.51D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 1.64D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.839 -1.498 123.609 1.283 6.891 101.282 260.763 33.441 260.990 -5.789 11.787 205.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.500S 2017-07-20T17:03:06.000+02:00 -18.78572 -18.76112 -14.16274 -14.08097 -14.06158 -9.96981 -9.96628 -9.95801 -9.92350 -9.91181 -9.91150 -9.91101 -9.91055 -9.91011 -1.04898 -0.95615 -0.92690 -0.90830 -0.78624 -0.73979 -0.68316 -0.67962 -0.63958 -0.56910 -0.55777 -0.54705 -0.50269 -0.47735 -0.46722 -0.45745 -0.44769 -0.43543 -0.43209 -0.40999 -0.40414 -0.39157 -0.38279 -0.37787 -0.36910 -0.35300 -0.32583 -0.31748 -0.30607 -0.30019 -0.28897 -0.26877 -0.25232 -0.23245 -0.23087 -0.22248 -0.22101 -0.08633 -0.04913 -0.04714 -0.04144 0.01103 0.05101 0.08392 0.09062 0.09626 0.09811 0.11598 0.11707 0.12875 0.12981 0.13424 0.14144 0.15089 0.15863 0.16774 0.18881 0.19324 0.20088 0.21749 0.22414 0.24794 0.26156 0.26569 0.28321 0.28932 0.29488 0.30268 0.31127 0.32114 0.33058 0.33808 0.35326 0.35804 0.36084 0.36543 0.37293 0.37491 0.38833 0.39756 0.40625 0.41541 0.42780 0.43531 0.45217 0.47267 0.48698 0.49383 0.49686 0.52585 0.54002 0.56747 0.58673 0.59720 0.59897 0.60787 0.62159 0.63868 0.64039 0.66283 0.68402 0.69026 0.71990 0.75427 0.76079 0.77803 0.81357 0.82809 0.85946 0.89703 0.90816 0.92496 0.93380 0.95937 0.96158 0.98107 1.02250 1.04169 1.05401 1.06551 1.09387 1.13030 1.13180 1.16395 1.18173 1.23604 1.25297 1.31589 1.35307 1.40567 1.48928 1.50168 1.63399 1.71036 22.30838 22.47549 22.54154 22.55201 22.59327 22.63222 22.65737 22.68359 22.77408 31.13480 31.50298 31.54645 41.45403 41.51847 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 O O N N N C C C C C C C C C H H H H H H H H H H H -0.454991 -0.454014 -0.098135 -0.007393 -0.054251 -0.323539 -0.076953 0.497727 -0.392721 -0.388836 -0.394120 -0.223343 -0.226333 -0.238028 0.252612 0.222744 0.237517 0.236744 0.246438 0.238923 0.365663 0.226419 0.227463 0.230055 0.350351 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 O O N N N C C C C C C C C C -0.089328 -0.103662 -0.098135 -0.007393 -0.054251 -0.070928 0.145791 0.497727 0.081540 -0.142398 -0.155197 0.003077 0.001130 -0.007973 0.00000 -2.21893552e-01 -4.35242993e-01 6.56841226e-01 1.42838597e+02 -1.49791270e+00 1.23609081e+02 1.28252218e+00 6.89055954e+00 1.01282176e+02 -12.2080 -6.9228 -0.0003 0.0004 0.0005 5.4298 26.0716 43.2193 55.5310 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 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 25.7400 43.1912 55.5167 70.1395 100.1706 131.4849 196.3070 203.6417 251.5962 290.3432 308.7711 326.9405 385.6615 402.3365 431.7339 487.0855 499.4094 552.8420 558.5742 597.0129 615.5936 652.3249 703.3209 768.2626 807.4697 853.9610 866.8948 891.5969 924.5886 943.2163 978.8123 990.7946 997.6200 1020.6848 1025.5258 1056.5976 1073.9378 1083.1267 1146.5534 1173.6347 1187.2792 1202.7963 1236.9820 1253.8294 1266.0696 1276.0963 1298.4497 1321.7913 1334.3628 1357.1690 1386.5755 1395.4001 1442.6233 1449.0044 1481.8666 1595.4302 1613.4614 2043.8810 2941.0808 2984.3520 3023.5820 3102.1859 3120.8025 3128.3076 3139.0196 3150.0141 3165.5500 3476.0251 3569.3040 4.0432 7.6096 5.0633 5.4571 4.8194 4.0267 5.9375 5.7482 4.8317 6.9849 1.1097 6.5271 6.1522 2.8115 2.7463 10.5131 4.0918 1.1650 4.0347 3.8714 6.3531 6.7689 1.7451 1.8513 4.7066 1.2575 2.4208 6.8745 1.4568 4.7237 1.4114 5.7428 1.3263 1.8681 2.2335 2.3468 3.8405 1.5792 1.4462 1.0568 1.1133 2.5298 1.3988 5.2394 1.2880 1.1956 1.2455 1.2974 1.2583 1.2024 6.5477 1.6230 2.1416 1.0822 2.2850 6.1094 6.1169 13.6789 1.0831 1.0848 1.0585 1.1076 1.0861 1.0869 1.0918 1.0964 1.1016 1.0647 1.0665 0.0016 0.0084 0.0092 0.0158 0.0285 0.0410 0.1348 0.1404 0.1802 0.3469 0.0623 0.4111 0.5391 0.2681 0.3016 1.4696 0.6013 0.2098 0.7417 0.8130 1.4185 1.6971 0.5086 0.6438 1.8080 0.5403 1.0719 3.2198 0.7337 2.4760 0.7967 3.3215 0.7777 1.1467 1.3840 1.5437 2.6097 1.0916 1.1201 0.8576 0.9246 2.1563 1.2611 4.8530 1.2164 1.1471 1.2372 1.3355 1.3200 1.3049 7.4170 1.8620 2.6260 1.3387 2.9564 9.1623 9.3820 33.6676 5.5201 5.6924 5.7015 6.2799 6.2322 6.2668 6.3386 6.4099 6.5039 7.5795 8.0051 0.4367 0.7340 4.0917 0.5767 5.7888 2.3386 2.5212 3.7049 4.7553 18.5053 94.2337 1.6270 4.3761 0.2480 6.8650 4.1266 2.8292 168.8457 55.8490 19.5275 0.8414 34.0814 58.9823 33.5567 19.8175 0.1154 14.9626 20.9330 8.3944 99.4606 0.1499 0.8794 0.1028 25.4217 7.3269 14.8726 28.3905 6.6891 22.3505 0.1683 1.4889 6.0377 61.5923 59.9566 4.7698 30.1531 39.2959 12.3728 4.1124 8.9244 1.7946 19.2313 14.0829 7.3245 11.3370 1.4848 1.7844 345.8099 31.1443 32.0088 31.4689 20.1097 3.3386 0.0239 14.0776 35.2553 20.3275 40.4162 13.1014 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 -0.09 0.02 -0.03 -0.08 0.00 0.00 0.06 -0.04 0.03 0.07 -0.08 0.06 0.08 0.02 0.03 0.02 0.02 -0.01 -0.03 0.02 0.01 0.01 0.02 0.00 0.00 0.11 0.18 -0.08 -0.09 -0.19 0.09 0.11 0.15 -0.09 -0.10 -0.22 0.09 0.00 -0.05 -0.01 0.02 0.06 0.02 0.02 -0.07 -0.03 0.02 0.07 0.01 0.01 -0.04 0.06 0.20 0.33 -0.14 -0.17 -0.32 0.17 0.01 0.03 -0.13 0.18 0.29 -0.17 -0.19 -0.38 0.15 -0.01 -0.07 -0.02 0.00 -0.09 -0.08 0.00 -0.08 0.16 -0.05 -0.03 0.02 -0.10 0.00 -0.18 0.15 -0.09 0.08 0.37 -0.16 0.31 -0.07 -0.04 -0.07 -0.06 0.00 0.00 -0.06 0.01 -0.05 -0.07 -0.06 -0.11 -0.04 0.12 -0.09 -0.05 -0.04 -0.01 -0.02 0.20 -0.08 -0.02 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