Gaussian 09 GINC-KIMIK2069 CBGUSER 000029305 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,9,10,6,7,8,11,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s3s6;s1s4s6;s6;s7;s2s3s5;s9;s10s12;s3;s9;s10;s4;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12228.inp" -scrdir="/scratch/" chk=000029305.chk nprocshared=4 mem=3GB #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 000029305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 6 6 6 7 9 9 10 10 12 12 13 8 11 7 11 14 5 8 17 11 20 7 8 9 10 12 15 13 16 13 18 19 1.2323 1.237 1.4098 1.3734 1.0177 1.3668 1.369 1.0154 1.367 1.016 1.3989 1.4789 1.4088 1.4084 1.3941 1.0881 1.3942 1.0887 1.3871 1.0858 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 5 5 8 4 4 11 7 7 8 3 3 6 1 1 4 6 6 12 7 7 13 2 2 3 9 9 13 10 10 12 3 3 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 11 14 14 8 17 17 11 20 20 8 9 9 6 10 10 4 6 6 12 15 15 13 16 16 3 5 5 13 18 18 12 19 19 128.8047 115.2353 114.2492 124.9482 114.4665 119.5057 120.9869 112.6265 118.144 124.1293 119.3187 115.9027 126.1798 115.0505 118.7631 120.9186 118.6846 120.3363 121.1055 121.013 117.8689 121.3881 120.4189 118.1638 120.1636 120.5404 119.1054 119.67 120.1033 120.2118 119.6649 120.102 120.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 7 7 14 14 8 8 17 17 5 5 17 17 4 4 20 20 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 15 15 7 7 16 16 9 9 18 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 5 5 5 5 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 6 10 6 10 2 5 2 5 11 20 11 20 1 6 1 6 2 3 2 3 3 10 3 10 1 4 1 4 12 15 12 15 13 16 13 16 13 18 13 18 12 19 12 19 10 19 10 19 26.4269 -152.6163 -169.4934 11.4634 163.6652 -11.3451 -0.5437 -175.554 69.6964 -142.4811 -122.3063 25.5163 165.8582 -17.0091 -1.5802 175.5526 136.9456 -48.0634 -9.1736 165.8174 13.8369 -167.1519 -175.791 3.2202 148.1714 -29.0247 -22.4991 160.3048 -1.144 -179.8285 170.0026 -8.6818 176.0577 -1.9399 -3.0614 178.9411 -1.2258 -179.8255 177.4988 -1.1009 0.7175 -178.8271 178.7587 -0.7858 1.4333 -179.0228 -179.9686 -0.4246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 4046 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.50D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00989 0.01657 0.01858 0.01920 0.02038 0.02055 0.02070 0.02082 0.02114 0.02199 0.02209 0.02235 0.02283 0.03217 0.03437 0.04539 0.14352 0.15430 0.15966 0.15997 0.16010 0.16064 0.16226 0.18828 0.21780 0.22045 0.22419 0.23096 0.24496 0.24720 0.25098 0.26079 0.33340 0.34975 0.35046 0.35303 0.35360 0.39344 0.41115 0.42967 0.44307 0.44786 0.45003 0.45472 0.45646 0.45835 0.47130 0.47576 0.49732 0.50969 0.52186 0.88369 0.90498 RFO step: Lambda=-3.38371488D-06. 1 2 3 0.00202740 0.00000662 0.00000000 0.00000713 0.00000496 0.00000496 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39547 2.38309 2.70275 2.66324 1.93477 2.65258 2.63413 1.93759 2.64374 1.92999 2.69900 2.82840 2.68356 2.68809 2.65597 2.06865 2.65834 2.07272 2.67648 2.06789 2.06968 2.20321 2.01297 1.95118 2.18644 2.05393 2.04280 2.15863 2.04264 2.04366 2.16576 2.07817 2.02848 2.16986 2.03601 2.07698 2.08279 2.14348 2.05336 2.12195 2.04978 2.11078 2.11169 2.08102 2.09027 2.14312 2.14864 1.98938 2.07999 2.10094 2.10210 2.09698 2.08620 2.09998 0.83063 -2.33920 -2.85384 0.25951 2.46525 -0.60957 -0.14944 3.05893 1.24736 -2.19701 -1.88729 0.95153 2.91662 -0.31300 -0.23188 2.82168 2.57224 -0.63637 -0.26642 2.80816 0.16329 -2.94945 3.14145 0.02871 2.51966 -0.53062 -0.46274 2.77017 -0.00331 -3.10592 2.98750 -0.11511 3.14025 0.01991 -0.02801 3.13484 -0.02334 3.13757 3.07791 -0.04435 0.00137 -3.13283 3.12159 -0.01261 0.02427 -3.12477 -3.13666 -0.00251 0.00073 0.00053 -0.00051 -0.00033 0.00014 0.00003 0.00013 0.00010 0.00026 0.00013 0.00008 -0.00003 0.00019 0.00009 -0.00005 0.00008 -0.00005 0.00003 0.00016 -0.00001 0.00004 0.00018 0.00002 -0.00018 -0.00008 0.00009 -0.00001 -0.00010 0.00012 0.00001 0.00004 -0.00001 -0.00004 -0.00005 0.00012 -0.00007 -0.00020 0.00017 0.00003 0.00007 -0.00025 0.00018 0.00004 -0.00011 0.00007 0.00008 -0.00016 0.00009 -0.00011 0.00005 0.00006 0.00008 -0.00008 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00008 -0.00002 -0.00011 -0.00020 -0.00008 -0.00012 0.00000 -0.00007 -0.00004 -0.00015 -0.00012 -0.00002 0.00008 -0.00016 -0.00006 0.00006 0.00004 0.00002 0.00001 0.00005 0.00004 0.00008 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00013 0.00016 -0.00008 -0.00016 -0.00004 0.00006 -0.00016 0.00002 -0.00010 -0.00001 -0.00001 0.00035 -0.00019 -0.00005 0.00011 0.00001 0.00009 0.00002 -0.00002 0.00002 0.00001 0.00095 0.00008 -0.00022 0.00049 -0.00017 -0.00034 0.00073 0.00027 -0.00044 0.00029 -0.00005 -0.00034 0.00028 -0.00029 0.00002 0.00012 -0.00005 0.00000 0.00011 0.00017 -0.00029 0.00002 0.00001 -0.00003 -0.00039 -0.00009 0.00048 -0.00007 -0.00011 0.00018 -0.00004 -0.00002 0.00006 -0.00351 -0.00275 -0.00178 -0.00102 0.00259 0.00251 0.00085 0.00077 -0.00202 0.00031 -0.00255 -0.00022 0.00045 0.00146 0.00097 0.00198 -0.00018 -0.00011 -0.00265 -0.00258 0.00182 0.00105 0.00109 0.00032 0.00025 -0.00080 0.00094 -0.00011 -0.00011 0.00015 -0.00073 -0.00047 -0.00102 -0.00087 -0.00030 -0.00015 -0.00012 -0.00013 -0.00038 -0.00040 0.00007 -0.00001 -0.00008 -0.00016 0.00013 0.00022 0.00014 0.00023 0.00055 0.00043 -0.00111 -0.00046 0.00026 -0.00062 0.00053 0.00017 0.00008 0.00013 0.00007 -0.00004 0.00042 0.00018 -0.00002 0.00017 -0.00010 0.00004 0.00026 -0.00005 0.00010 -0.00010 0.00020 -0.00100 0.00051 -0.00004 -0.00049 0.00112 0.00145 0.00058 -0.00009 -0.00009 0.00002 -0.00071 0.00080 -0.00010 -0.00090 0.00032 0.00060 0.00025 -0.00117 0.00089 0.00004 -0.00040 0.00035 0.00011 -0.00050 0.00066 -0.00038 0.00017 0.00021 0.00025 -0.00035 0.00010 0.00155 0.00094 -0.00070 -0.00131 -0.00232 -0.00680 -0.00044 -0.00492 -0.00455 0.00770 -0.00111 0.01114 -0.00117 -0.00088 -0.00459 -0.00430 0.00340 0.00793 -0.00899 -0.00446 0.00118 0.00178 -0.00005 0.00055 0.00060 0.00037 0.00181 0.00158 0.00011 0.00083 -0.00103 -0.00032 -0.00004 0.00000 -0.00062 -0.00058 -0.00071 -0.00073 -0.00150 -0.00152 0.00001 -0.00025 -0.00004 -0.00030 0.00065 0.00091 0.00067 0.00093 0.00042 0.00058 -0.00119 -0.00061 0.00022 -0.00056 0.00037 0.00020 -0.00002 0.00012 0.00006 0.00030 0.00022 0.00013 0.00010 0.00018 -0.00001 0.00006 0.00024 -0.00003 0.00011 0.00087 0.00029 -0.00122 0.00100 -0.00019 -0.00082 0.00184 0.00172 0.00012 0.00020 -0.00014 -0.00032 -0.00043 0.00051 -0.00008 -0.00078 0.00028 0.00060 0.00036 -0.00100 0.00061 0.00006 -0.00039 0.00032 -0.00028 -0.00059 0.00115 -0.00045 0.00006 0.00039 0.00021 -0.00036 0.00016 -0.00196 -0.00181 -0.00248 -0.00233 0.00028 -0.00429 0.00042 -0.00415 -0.00657 0.00802 -0.00366 0.01093 -0.00071 0.00058 -0.00361 -0.00232 0.00322 0.00782 -0.01163 -0.00702 0.00300 0.00283 0.00104 0.00087 0.00086 -0.00043 0.00275 0.00147 0.00000 0.00098 -0.00176 -0.00078 -0.00106 -0.00087 -0.00092 -0.00073 -0.00083 -0.00086 -0.00188 -0.00191 0.00008 -0.00026 -0.00012 -0.00046 0.00079 0.00113 0.00081 0.00115 2.39589 2.38367 2.70157 2.66263 1.93499 2.65201 2.63451 1.93779 2.64372 1.93011 2.69905 2.82870 2.68378 2.68822 2.65607 2.06884 2.65832 2.07278 2.67672 2.06786 2.06979 2.20407 2.01326 1.94996 2.18744 2.05373 2.04197 2.16047 2.04436 2.04378 2.16596 2.07803 2.02816 2.16943 2.03652 2.07690 2.08201 2.14376 2.05396 2.12231 2.04878 2.11139 2.11176 2.08064 2.09059 2.14284 2.14805 1.99052 2.07954 2.10100 2.10249 2.09719 2.08583 2.10014 0.82867 -2.34101 -2.85632 0.25719 2.46553 -0.61386 -0.14902 3.05478 1.24078 -2.18900 -1.89095 0.96246 2.91590 -0.31242 -0.23549 2.81937 2.57545 -0.62855 -0.27804 2.80114 0.16628 -2.94662 -3.14070 0.02959 2.52052 -0.53104 -0.45998 2.77164 -0.00331 -3.10495 2.98574 -0.11589 3.13919 0.01904 -0.02893 3.13411 -0.02417 3.13671 3.07603 -0.04626 0.00145 -3.13309 3.12147 -0.01307 0.02506 -3.12364 -3.13584 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000725 0.000139 0.008643 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.000622e-06 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 9 9 10 10 12 12 13 8 11 7 11 14 5 8 17 11 20 7 8 9 10 12 15 13 16 13 18 19 1.2676 1.2611 1.4302 1.4093 1.0238 1.4037 1.3939 1.0253 1.399 1.0213 1.4282 1.4967 1.4201 1.4225 1.4055 1.0947 1.4067 1.0968 1.4163 1.0943 1.0952 -DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 7 11 5 5 8 4 4 11 7 7 8 3 3 6 1 1 4 6 6 12 7 7 13 2 2 3 9 9 13 10 10 12 3 3 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 11 14 14 8 17 17 11 20 20 8 9 9 6 10 10 4 6 6 12 15 15 13 16 16 3 5 5 13 18 18 12 19 19 126.2344 115.335 111.7945 125.2739 117.6814 117.0436 123.6805 117.0345 117.0932 124.0887 119.0705 116.2231 124.3237 116.6547 119.0023 119.3349 122.8122 117.6488 121.579 117.4437 120.9389 120.9911 119.2339 119.7639 122.7918 123.1082 113.9828 119.1744 120.3748 120.4415 120.1483 119.5303 120.3201 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 11 11 14 14 7 7 14 14 8 8 17 17 5 5 17 17 4 4 20 20 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 15 15 7 7 16 16 9 9 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 7 7 7 7 11 11 11 11 5 5 5 5 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 6 10 6 10 2 5 2 5 11 20 11 20 1 6 1 6 2 3 2 3 3 10 3 10 1 4 1 4 12 15 12 15 13 16 13 16 13 18 13 18 12 19 12 19 10 19 10 47.5918 -134.0262 -163.5129 14.8691 141.2482 -34.9259 -8.5624 175.2636 71.4682 -125.8796 -108.1337 54.5184 167.11 -17.9336 -13.2858 161.6706 147.3782 -36.4614 -15.2646 160.8958 9.3557 -168.9909 -180.0082 1.6452 144.3659 -30.402 -26.5129 158.7192 -0.1899 -177.9563 171.1712 -6.5952 179.923 1.1409 -1.6048 179.6131 -1.3375 179.7697 176.3515 -2.5413 0.0783 -179.4982 178.8539 -0.7225 1.3908 -179.0361 -179.7171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 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0.10499 0.23392 -0.26280 -0.30061 -0.22305 -0.26014 0.16128 -0.20021 -0.03855 -0.07941 0.11762 -0.12868 -0.04060 -0.19354 -0.45762 -0.24568 -0.47600 0.32732 -0.10080 -1.93448 1.33856 0.51742 1.92977 -0.01484 1.17986 0.69523 0.43373 -0.24033 -0.00414 -0.17360 0.15284 0.04042 -0.07069 0.87878 0.21221 -0.22811 0.28961 0.16539 0.35414 0.07206 -0.50430 0.40276 0.11690 0.06806 -0.04242 -0.03290 0.01181 -0.00780 0.01454 -0.00809 -0.01038 -0.00723 -0.01045 -0.03333 -0.01438 -0.02917 0.00726 -0.01315 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13245 0.85925 0.96938 0.84983 1.26918 1.09487 1.04086 0.42633 0.24468 0.36155 1.13245 0.85926 0.96991 0.83906 1.11621 1.20957 1.07945 0.28274 0.36718 0.39660 1.15907 0.83117 0.82262 0.72655 0.96632 1.02418 1.16178 0.06784 0.26194 0.41656 1.15908 0.83119 0.82597 0.69285 0.98399 0.97231 1.17596 0.13825 0.18402 0.39467 1.15905 0.83128 0.82834 0.67768 1.10652 0.91629 1.11924 0.28144 0.05152 0.32630 1.17423 0.81392 0.75333 0.41597 0.92269 0.89563 0.83849 -0.03207 -0.11051 0.21506 1.17433 0.81393 0.76503 0.29932 0.84005 0.94675 0.80927 -0.03350 -0.16984 0.17027 1.17442 0.81398 0.79356 0.17192 0.86205 0.90168 0.77498 0.07404 0.11334 0.15746 1.17438 0.81399 0.75759 0.55463 0.90986 0.96312 0.74328 0.03423 0.15319 0.21301 1.17431 0.81409 0.74927 0.53110 0.92205 0.91944 0.80446 0.08744 0.15515 0.25877 1.17435 0.81433 0.79305 0.11556 0.87594 0.87093 0.80273 0.12973 0.12692 0.16161 1.17434 0.81414 0.75340 0.51692 0.94370 0.91649 0.77978 0.14772 -0.02867 0.23526 1.17440 0.81410 0.75988 0.50698 0.93050 0.93761 0.75356 0.05887 0.06169 0.21375 0.49102 0.16768 0.51294 0.21400 0.51856 0.25246 0.49166 0.17240 0.51925 0.23910 0.51943 0.24048 0.49208 0.17146 0.8397 -1.1957 -0.9025 1.7174 -70.4306 -76.7656 -75.9729 -16.0799 0.5171 -6.1657 3.9591 -2.3759 -1.5832 -16.0799 0.5171 -6.1657 47.6893 -40.7845 0.8975 1.5733 49.0256 -14.3507 -11.5081 1.4054 -1.7675 0.3933 -1689.5015 -1007.5345 -123.2585 -169.1985 13.1486 -58.1666 -38.3268 8.0996 5.7292 -428.6452 -307.5885 -183.5800 -14.5592 -8.3825 7.3470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,9,10,6,7,8,11,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s3s6;s1s4s6;s6;s7;s2s3s5;s9;s10s12;s3;s9;s10;s4;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.702074 0.000000 4.256964 2.345555 0.000000 2.298093 3.574087 2.857817 0.000000 3.603772 2.339847 2.355043 1.403683 0.000000 2.429667 4.432872 2.527672 2.473766 2.929962 0.000000 3.672542 3.604499 1.430236 3.011960 2.918580 1.428247 0.000000 1.267626 4.512420 3.080470 1.393924 2.484592 1.496722 2.583856 0.000000 2.869032 5.757616 3.797597 3.709138 4.250001 1.420078 2.455093 2.476922 0.000000 4.805728 4.491808 2.427838 4.426812 4.246415 2.456297 1.422477 3.854140 2.808151 0.000000 4.481051 1.261079 1.409328 2.470948 1.399005 3.208021 2.532719 3.273433 4.569431 3.651774 0.000000 4.232721 6.341756 4.278155 4.924338 5.242253 2.466248 2.850513 3.788358 1.405478 2.446672 5.266638 0.000000 5.032893 5.800015 3.734484 5.208692 5.237211 2.839824 2.462321 4.322710 2.433536 1.406730 4.887725 1.416331 0.000000 5.188915 2.479399 1.023836 3.832923 3.243491 3.389612 2.084949 4.057900 4.531041 2.545768 2.026301 4.766513 3.946199 0.000000 2.546640 6.507969 4.676375 3.944087 4.714457 2.155889 3.432619 2.615752 1.094685 3.901768 5.287546 2.180762 3.434697 5.487323 0.000000 5.762998 4.404483 2.619613 5.116762 4.723511 3.448682 2.179549 4.749983 3.904964 1.096834 3.831776 3.439127 2.171143 2.301060 4.998579 0.000000 2.499374 4.085491 3.653624 1.025330 2.087782 3.378862 3.947057 2.072192 4.536627 5.364293 3.145022 5.808299 6.146934 4.553721 4.623130 6.024260 0.000000 4.890547 7.414249 5.372224 5.862668 6.249178 3.455782 3.944780 4.647509 2.174442 3.439883 6.342435 1.094280 2.184935 5.839442 2.521961 4.344689 6.708262 0.000000 6.094824 6.577667 4.594891 6.286776 6.242824 3.935001 3.449070 5.416444 3.430089 2.167298 5.778023 2.184424 1.095228 4.623733 4.348820 2.491078 7.227608 2.523662 0.000000 4.237646 2.570427 3.261333 2.077645 1.021309 3.780387 3.836492 3.237333 4.999079 5.098286 2.074069 6.007953 6.048236 4.067076 5.366243 5.537788 2.487662 6.970025 7.032777 0.000000 1.2178825 0.7458767 0.4850683 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 4041 LenP2D= 14449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.92D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.661228794160 -622.297283053073 0.363945741087 -622.749154502450 -0.451871449377 -622.958923787981 -0.209769285531 -622.959895303123 -0.000971515141 -622.966426161057 -0.006530857934 -622.966921345257 -0.000495184201 -622.967020271232 -0.000098925975 -622.967047344313 -0.000027073080 -622.967047872364 -0.000000528052 -622.966995444998 0.000052427366 -622.966995519605 -0.000000074607 -622.966995547651 -0.000000028046 -622.966995597502 -0.000000049851 -622.966995607964 -0.000000010462 -622.966995608390 -0.000000000426 -622.966995608401 -0.000000000011 -622.966995608401 0.000000000000 -622.966995608 18 6.210729036429e+02 -2.992404404052e+03 9.798348355746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30381215e-01 -4.70415098e-01 -3.55070634e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.012938298 0.054666276 0.017331842 -0.038956035 -0.030784211 -0.002164253 0.016040327 0.010183757 0.008392283 0.006347861 0.024684408 0.008588632 -0.004101897 0.001329118 -0.020271108 -0.004304691 0.005564222 -0.003290180 0.000143857 -0.018293787 -0.001886356 0.000437071 -0.021227914 -0.013480896 0.007168443 0.002542127 -0.002545600 0.004965653 -0.010094455 -0.000053214 -0.002995725 -0.011820612 0.001462841 0.010265514 0.013933929 -0.004773965 -0.000655250 -0.015032571 0.004166567 -0.004966560 -0.002483414 0.002398868 -0.005686726 0.005534662 0.001382359 -0.003812324 -0.005117880 0.001324040 0.002339005 0.008729171 0.008487593 0.005427228 0.002070277 -0.001901916 0.003748108 -0.005229312 0.000856125 -0.004342158 -0.009153790 -0.004023663 0.054666276 0.012874620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.984935289978 -622.985013574565 -0.000078284587 -622.985009414573 0.000004159992 -622.985014848614 -0.000005434041 -622.985014885817 -0.000000037203 -622.985014949156 -0.000000063339 -622.985014954818 -0.000000005663 -622.985014954934 -0.000000000116 -622.985014954994 -0.000000000060 -622.985014954989 0.000000000005 -622.985014955 10 6.201321178866e+02 -2.968766770640e+03 9.686109545438e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 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 -18.757791 -18.749143 -14.074952 -14.074869 -14.055181 -10.050440 -10.020336 -9.981899 -9.938707 -9.930275 -9.929370 -9.924586 -9.920945 -0.995600 -0.967076 -0.925626 -0.880781 -0.795815 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13253 0.85917 0.97396 0.86538 1.27329 1.06103 1.03703 0.44449 0.24724 0.36714 1.13253 0.85918 0.97562 0.85044 1.11361 1.17327 1.08955 0.30289 0.35022 0.39863 1.15914 0.83114 0.82193 0.75733 0.94857 1.05503 1.11523 0.07507 0.30010 0.37873 1.15916 0.83119 0.82473 0.70949 0.96833 0.97776 1.14775 0.14264 0.21428 0.37646 1.15910 0.83132 0.82199 0.69448 1.14552 0.90055 1.06298 0.35340 0.08349 0.28705 1.17430 0.81395 0.75134 0.44368 0.91349 0.88086 0.83069 -0.04544 -0.12819 0.21519 1.17440 0.81396 0.76350 0.36020 0.82516 0.93251 0.80264 -0.03964 -0.16261 0.16888 1.17454 0.81398 0.79332 0.23090 0.84899 0.88459 0.75473 0.07532 0.10178 0.16729 1.17441 0.81401 0.75740 0.56363 0.90190 0.95869 0.74245 0.03790 0.15358 0.21712 1.17435 0.81411 0.75025 0.53844 0.91185 0.91499 0.79855 0.07638 0.14834 0.26140 1.17450 0.81433 0.79444 0.14919 0.84988 0.85284 0.78886 0.13392 0.10817 0.18065 1.17439 0.81418 0.75321 0.53386 0.93556 0.90420 0.77539 0.14671 -0.02156 0.23608 1.17444 0.81414 0.75983 0.52382 0.91962 0.92749 0.74964 0.05732 0.06050 0.21572 0.49161 0.17946 0.51036 0.21980 0.51392 0.25444 0.48612 0.17602 0.51468 0.24724 0.51491 0.24940 0.48794 0.16757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.261276 -0.245944 -0.442281 -0.351796 -0.339875 0.150136 0.360994 0.154562 -0.321085 -0.388647 0.153208 -0.252006 -0.202506 0.328931 0.269838 0.231640 0.337860 0.238077 0.235688 0.344484 0.00000 4.29941399e-01 -5.54319321e-01 -2.27488192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0928 -1.4089 -0.5782 1.8745 -70.5570 -79.5533 -75.0394 -15.3042 -1.5286 -7.1845 4.4929 -4.5034 0.0106 -15.3042 -1.5286 -7.1845 49.2413 -43.4470 0.7200 7.5502 44.3194 -8.8253 -14.1108 0.7644 2.1856 2.3568 -1679.5206 -1093.4061 -139.6062 -165.0195 -21.0231 -69.9756 -55.0278 9.5439 -8.2762 -447.2788 -302.8628 -193.7721 -22.6349 -22.6812 2.4334 0 -622.985015 6.221E-9 2.885E-4 3.34034,-3.3481876,0.0078476,-11.3782818,-1.1364877,-5.3415288 C01 [X(C8H7N3O2)] 0.4299414 -0.5543193 -0.2274882 @ 0.000107090 0.000751523 0.000056088 -0.000485418 -0.000249176 -0.000060965 0.000327120 0.000568732 -0.000453068 -0.000060609 0.000078267 -0.000149611 -0.000363284 0.000384661 0.000154482 -0.000297694 0.000111398 -0.000049803 -0.000581620 -0.000370192 0.000233826 0.000141640 -0.000867590 0.000012896 0.000405741 -0.000256594 -0.000067309 0.000304690 -0.000022172 -0.000024670 0.001031234 -0.000223336 0.000229074 0.000120074 0.000173521 -0.000019686 -0.000199144 -0.000018704 0.000023578 -0.000136141 -0.000118036 0.000059186 -0.000169806 0.000135124 0.000077613 -0.000086825 -0.000002250 0.000025423 -0.000015407 0.000054357 0.000122591 -0.000016496 -0.000011412 -0.000056250 0.000011522 -0.000051755 0.000046535 -0.000036669 -0.000066364 -0.000159931 170.10449999999997 AuxInfo=1/0/N:12,13,9,10,6,7,8,11,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s3s6;s1s4s6;s6;s7;s2s3s5;s9;s10s12;s3;s9;s10;s4;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029305 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,9,10,6,7,8,11,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s3s6;s1s4s6;s6;s7;s2s3s5;s9;s10s12;s3;s9;s10;s4;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29529.inp" -scrdir="/scratch/" chk=000029305-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001036 0.000290 0.023648 0.007403 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.491329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.0387007974 144 340 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,9,10,6,7,8,11,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s3s6;s1s4s6;s6;s7;s2s3s5;s9;s10s12;s3;s9;s10;s4;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.702073 0.000000 4.256963 2.345555 0.000000 2.298093 3.574087 2.857817 0.000000 3.603772 2.339846 2.355043 1.403683 0.000000 2.429667 4.432872 2.527672 2.473766 2.929962 0.000000 3.672542 3.604499 1.430236 3.011960 2.918580 1.428247 0.000000 1.267627 4.512420 3.080470 1.393924 2.484592 1.496722 2.583856 0.000000 2.869032 5.757616 3.797598 3.709138 4.250001 1.420078 2.455093 2.476922 0.000000 4.805728 4.491807 2.427838 4.426812 4.246414 2.456297 1.422476 3.854140 2.808152 0.000000 4.481051 1.261079 1.409328 2.470949 1.399005 3.208021 2.532719 3.273433 4.569432 3.651774 0.000000 4.232721 6.341756 4.278155 4.924338 5.242253 2.466248 2.850513 3.788358 1.405478 2.446672 5.266638 0.000000 5.032892 5.800014 3.734484 5.208691 5.237210 2.839824 2.462320 4.322709 2.433536 1.406731 4.887725 1.416331 0.000000 5.188915 2.479398 1.023836 3.832923 3.243491 3.389612 2.084950 4.057899 4.531042 2.545767 2.026301 4.766513 3.946199 0.000000 2.546640 6.507969 4.676375 3.944088 4.714458 2.155889 3.432619 2.615752 1.094685 3.901768 5.287547 2.180762 3.434697 5.487323 0.000000 5.762998 4.404482 2.619614 5.116762 4.723511 3.448683 2.179549 4.749983 3.904965 1.096835 3.831776 3.439128 2.171143 2.301060 4.998579 0.000000 2.499374 4.085490 3.653625 1.025330 2.087782 3.378862 3.947057 2.072192 4.536627 5.364293 3.145022 5.808299 6.146933 4.553721 4.623131 6.024260 0.000000 4.890547 7.414249 5.372224 5.862668 6.249178 3.455782 3.944780 4.647509 2.174442 3.439884 6.342435 1.094280 2.184935 5.839441 2.521960 4.344690 6.708262 0.000000 6.094824 6.577667 4.594891 6.286777 6.242824 3.935001 3.449070 5.416445 3.430089 2.167298 5.778023 2.184424 1.095229 4.623733 4.348820 2.491078 7.227609 2.523663 0.000000 4.237645 2.570427 3.261333 2.077645 1.021309 3.780388 3.836492 3.237333 4.999080 5.098286 2.074069 6.007954 6.048237 4.067077 5.366244 5.537789 2.487661 6.970026 7.032777 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:12,13,9,10,6,7,8,11,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s3s6;s1s4s6;s6;s7;s2s3s5;s9;s10s12;s3;s9;s10;s4;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.2178827 0.7458767 0.4850684 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= 4278 NPrTT= 22449 LenC2= 4041 LenP2D= 14449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.92D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.689047066405 -622.215880423949 0.473166642457 -622.704787734916 -0.488907310968 -622.974480366742 -0.269692631825 -622.974486381686 -0.000006014945 -622.984243371629 -0.009756989942 -622.984826650540 -0.000583278911 -622.984973059852 -0.000146409312 -622.985009027446 -0.000035967594 -622.985010039714 -0.000001012269 -622.985021146665 -0.000011106951 -622.985021224626 -0.000000077960 -622.985021246604 -0.000000021979 -622.985021320239 -0.000000073634 -622.985021339248 -0.000000019009 -622.985021339478 -0.000000000230 -622.985021339521 -0.000000000043 -622.985021339527 -0.000000000006 -622.985021340 18 6.201320549200e+02 -2.968766675264e+03 9.686108982074e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 3.59D+02 9.63D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 8.69D+01 1.76D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 6.27D-01 1.00D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 8.74D-04 3.06D-03. 53 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.08D-07 3.94D-05. 10 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.56D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 2.37D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.626 -3.476 128.100 -2.395 4.303 54.819 304.129 -34.900 284.240 -5.481 9.961 91.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.500S Wed May 3 07:37:16 2017 -18.75779 -18.74915 -14.07496 -14.07487 -14.05518 -10.05044 -10.02034 -9.98190 -9.93871 -9.93028 -9.92937 -9.92459 -9.92095 -0.99560 -0.96708 -0.92563 -0.88078 -0.79582 -0.77580 -0.71158 -0.69539 -0.63248 -0.58372 -0.57787 -0.56165 -0.53744 -0.50906 -0.48126 -0.46622 -0.43382 -0.42565 -0.40293 -0.38908 -0.38181 -0.37327 -0.36850 -0.34982 -0.33748 -0.32776 -0.28750 -0.27425 -0.25332 -0.24625 -0.22973 -0.21618 -0.20796 -0.08671 -0.05936 -0.02987 -0.00960 0.03681 0.05421 0.06447 0.07916 0.09274 0.11212 0.12285 0.12500 0.13649 0.15526 0.16847 0.18617 0.19741 0.20343 0.22291 0.23045 0.24491 0.25172 0.26418 0.27175 0.28373 0.30013 0.30314 0.32497 0.33068 0.33564 0.35370 0.35864 0.36027 0.36657 0.38343 0.38639 0.39793 0.40931 0.41942 0.42249 0.44100 0.46232 0.46950 0.48415 0.49078 0.50494 0.53253 0.54450 0.56616 0.58527 0.59823 0.60559 0.62127 0.65553 0.66215 0.69103 0.72019 0.72925 0.73920 0.76795 0.79064 0.80028 0.82243 0.83598 0.85456 0.87501 0.88653 0.90012 0.92563 0.95743 0.98800 1.02891 1.03961 1.05879 1.09004 1.11507 1.14867 1.18701 1.26310 1.27943 1.38503 1.40781 1.47491 1.63187 1.67363 22.24093 22.38966 22.49079 22.55366 22.56045 22.65076 22.65669 22.75662 31.39019 31.45047 31.47670 41.51960 41.54509 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 O O N N N C C C C C C C C H H H H H H H -0.261278 -0.245946 -0.442274 -0.351818 -0.339866 0.150111 0.360984 0.154580 -0.321083 -0.388648 0.153224 -0.252002 -0.202515 0.328932 0.269840 0.231641 0.337864 0.238078 0.235693 0.344482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.261278 -0.245946 -0.113342 -0.013954 0.004617 0.150111 0.360984 0.154580 -0.051242 -0.157007 0.153224 -0.013924 0.033178 0.00000 -4.18861975e-01 -5.64158924e-01 2.23887341e-01 1.54625562e+02 -3.47581717e+00 1.28100062e+02 -2.39512687e+00 4.30309739e+00 5.48193579e+01 -9.9725 0.0007 0.0007 0.0007 4.9282 7.0979 82.1898 91.0395 128.3487 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 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