Gaussian 09 GINC-KIMIK2072 CBGUSER 000018731 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.06569999999999 0 1 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15OO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10560.inp" -scrdir="/scratch/" chk=000018731.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 000018731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 5 9 7 4 7 13 14 15 6 7 8 10 9 11 12 1.3588 1.359 1.2589 1.3829 1.4115 1.0156 1.0191 1.0192 1.3755 1.4231 1.4153 1.0808 1.3754 1.0804 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 7 3 3 14 1 1 6 5 5 8 2 2 3 6 6 9 1 1 8 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 7 13 13 14 15 15 6 7 7 8 10 10 3 5 5 9 11 11 8 12 12 106.6196 120.6909 117.7697 121.5372 106.7968 106.7964 106.0296 110.5646 117.8879 131.5474 106.1269 126.5619 127.3112 118.7885 123.9504 117.2493 106.1214 127.6065 126.2721 110.5675 115.6325 133.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 7 7 13 13 4 4 13 13 1 1 7 7 1 1 6 6 5 5 10 10 6 6 11 11 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 9 9 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 7 8 12 14 15 14 15 2 5 2 5 8 10 8 10 2 3 2 3 9 11 9 11 1 12 1 12 -0.0092 179.988 0.0121 -179.9942 123.8073 -123.0882 -56.7299 56.3745 0.0084 178.8129 -179.4338 -0.6293 0.0029 179.9971 -179.9937 0.0005 178.7469 0.01 -1.2567 -179.9936 0.0044 179.9973 -179.9898 0.0032 -0.0103 179.9975 179.9967 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2117 LenP2D= 7879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.87D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01521 0.01528 0.01543 0.01743 0.02046 0.02137 0.02174 0.02278 0.02341 0.02378 0.02899 0.04367 0.14246 0.15998 0.16049 0.16059 0.16085 0.16956 0.22088 0.22448 0.24011 0.25252 0.26178 0.30914 0.35904 0.35950 0.36033 0.40886 0.41425 0.42112 0.44260 0.44478 0.44632 0.46360 0.48388 0.49725 0.52422 0.57273 0.82839 RFO step: Lambda=-3.91132230D-07. 1 2 0.00086315 0.00000070 0.00000356 0.00000351 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.68514 2.65333 2.40224 2.68029 2.63080 1.93038 1.94691 1.94687 2.62138 2.79271 2.73027 2.05485 2.61955 2.05587 2.05330 1.85694 2.13541 2.03276 2.11501 1.92724 1.92714 1.92422 1.90806 2.07111 2.30402 1.87162 2.18063 2.23094 2.14316 2.13261 2.00742 1.86818 2.21419 2.20082 1.91998 2.01994 2.34327 -0.00049 -3.14111 -0.00021 -3.14117 1.06337 -1.06920 -2.07548 2.07514 0.00063 -3.13999 3.13935 -0.00127 0.00097 -3.14140 3.14141 -0.00096 -3.13835 0.00227 0.00448 -3.13808 -0.00109 3.14106 3.14131 0.00028 0.00080 3.14159 -3.14134 -0.00055 -0.00001 0.00007 -0.00008 0.00007 -0.00013 -0.00004 -0.00002 -0.00002 -0.00003 0.00018 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00007 0.00001 0.00006 -0.00007 0.00000 -0.00006 0.00005 0.00011 -0.00007 -0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00006 -0.00006 0.00005 0.00003 -0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00004 0.00008 -0.00016 0.00022 0.00003 0.00023 0.00023 0.00007 -0.00016 0.00005 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00011 -0.00001 -0.00010 -0.00042 -0.00037 -0.00078 -0.00005 -0.00017 0.00022 0.00005 0.00011 -0.00015 -0.00028 0.00014 0.00012 -0.00003 -0.00005 0.00008 0.00001 -0.00009 0.00007 0.00016 0.00009 0.00008 -0.00001 -0.00080 0.00066 -0.00067 0.00079 0.00057 -0.00031 0.00043 -0.00045 -0.00032 -0.00010 -0.00024 -0.00002 -0.00007 0.00080 -0.00016 0.00071 0.00037 0.00016 0.00014 -0.00007 -0.00028 -0.00017 -0.00007 0.00004 -0.00017 0.00002 -0.00007 0.00076 -0.00057 -0.00015 -0.00010 -0.00008 -0.00007 0.00043 0.00006 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00016 -0.00041 0.00058 -0.00033 -0.00029 -0.00079 0.00010 0.00042 -0.00051 -0.00009 -0.00039 0.00048 0.00055 -0.00032 -0.00023 0.00004 0.00021 -0.00024 -0.00006 0.00021 -0.00014 0.00055 -0.00007 0.00049 -0.00021 -0.00050 0.00091 -0.00111 0.00030 0.00008 -0.00033 0.00072 0.00031 -0.00133 -0.00029 -0.00059 0.00045 -0.00110 -0.00069 -0.00189 -0.00149 0.00160 0.00077 0.00053 -0.00030 -0.00129 -0.00040 -0.00047 0.00042 -0.00012 0.00006 0.00001 0.00060 -0.00035 -0.00012 0.00014 0.00015 0.00000 0.00027 0.00010 0.00000 0.00003 0.00001 0.00001 0.00004 -0.00005 -0.00042 0.00047 -0.00074 -0.00064 -0.00155 0.00004 0.00025 -0.00029 -0.00004 -0.00028 0.00032 0.00028 -0.00017 -0.00010 0.00001 0.00015 -0.00016 -0.00005 0.00012 -0.00007 0.00071 0.00001 0.00057 -0.00022 -0.00131 0.00158 -0.00179 0.00110 0.00065 -0.00064 0.00115 -0.00014 -0.00165 -0.00039 -0.00083 0.00043 -0.00117 0.00011 -0.00205 -0.00077 0.00197 0.00094 0.00066 -0.00037 -0.00157 -0.00057 -0.00054 0.00045 2.68502 2.65339 2.40225 2.68089 2.63044 1.93026 1.94705 1.94702 2.62138 2.79298 2.73038 2.05485 2.61958 2.05589 2.05331 1.85698 2.13536 2.03234 2.11549 1.92650 1.92650 1.92267 1.90810 2.07136 2.30373 1.87157 2.18035 2.23126 2.14343 2.13244 2.00731 1.86819 2.21434 2.20066 1.91993 2.02006 2.34320 0.00022 -3.14109 0.00036 -3.14139 1.06206 -1.06762 -2.07726 2.07624 0.00128 -3.14062 3.14050 -0.00140 -0.00068 3.14140 3.14058 -0.00053 -3.13952 0.00238 0.00243 -3.13885 0.00088 -3.14119 -3.14121 -0.00010 -0.00077 3.14102 3.14130 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000047 0.002988 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.616921e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 5 9 7 4 7 13 14 15 6 7 8 10 9 11 12 1.4209 1.4041 1.2712 1.4183 1.3922 1.0215 1.0303 1.0302 1.3872 1.4778 1.4448 1.0874 1.3862 1.0879 1.0866 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-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 5 4 4 7 3 3 14 1 1 6 5 5 8 2 2 3 6 6 9 1 1 8 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 7 13 13 14 15 15 6 7 7 8 10 10 3 5 5 9 11 11 8 12 12 106.3949 122.35 116.4686 121.1812 110.4226 110.4172 110.2496 109.3236 118.6657 132.0107 107.2357 124.9409 127.8234 122.7939 122.1895 115.0166 107.0388 126.8636 126.0976 110.007 115.7338 134.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 5 5 7 7 13 13 4 4 13 13 1 1 7 7 1 1 6 6 5 5 10 10 6 6 11 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 5 5 9 9 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 7 8 12 14 15 14 15 2 5 2 5 8 10 8 10 2 3 2 3 9 11 9 11 1 12 1 -0.028 -179.9722 -0.0123 -179.9757 60.9266 -61.2604 -118.9162 118.8968 0.0359 -179.9081 179.8714 -0.0726 0.0557 180.0111 179.9897 -0.0549 -179.814 0.1303 0.2569 -179.7987 -0.0623 -180.0305 -180.016 0.0158 0.0459 179.9999 180.0144 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15OO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.559165 0.000000 2.705415 2.299686 0.000000 4.087475 2.724951 1.382945 0.000000 1.358789 2.368752 2.420051 3.700008 0.000000 2.247515 3.038534 3.756027 4.962924 1.375495 0.000000 2.383335 1.258917 1.411466 2.428451 1.423055 2.552162 0.000000 2.247617 4.361371 4.577995 5.908348 2.230833 1.415323 3.638176 0.000000 1.358959 4.547909 4.050254 5.432856 2.179302 2.230680 3.518028 1.375403 0.000000 3.288501 3.002776 4.333565 5.372500 2.198043 1.080834 2.969699 2.241833 3.281882 0.000000 3.286952 5.281271 5.654372 6.975806 3.282647 2.244234 4.666464 1.080385 2.194817 2.729755 0.000000 2.069621 5.529948 4.717679 6.083954 3.175679 3.302503 4.422429 2.261594 1.080100 4.337883 2.763678 0.000000 2.365848 3.220856 1.015644 2.062258 2.624870 3.996137 2.126830 4.518683 3.706885 4.765806 5.591974 4.172509 0.000000 4.484910 3.438258 1.940524 1.019095 4.251075 5.536489 3.080997 6.400484 5.826845 5.994188 7.469430 6.391818 2.328683 0.000000 4.467338 3.431414 1.940588 1.019187 4.238359 5.522836 3.077034 6.382353 5.806902 5.983575 7.450462 6.370011 2.326772 1.628161 0.000000 4.3763296 1.0702601 0.8638980 -9.96948 -9.96670 -9.92079 -9.91909 -1.07286 -0.95386 -0.90336 -0.75843 -0.75106 -0.70234 -0.58405 -0.56759 -0.52347 -0.51375 -0.47546 -0.46746 -0.44026 -0.43454 -0.38310 -0.37651 -0.34786 -0.34379 -0.33997 -0.27156 -0.22097 -0.21401 -0.21260 -0.19409 -0.07430 -0.00418 0.05258 0.06431 0.06860 0.10273 0.11398 0.11948 0.13111 0.13697 0.15206 0.16414 0.19334 0.23565 0.25409 0.25716 0.28131 0.29283 0.29590 0.32762 0.32880 0.34391 0.34937 0.37284 0.38184 0.38641 0.40212 0.41154 0.44557 0.45667 0.50096 0.52316 0.53868 0.57178 0.57548 0.58508 0.58947 0.63898 0.68338 0.71621 0.72964 0.77164 0.80467 0.81708 0.85025 0.87270 0.89876 0.91868 0.93482 0.93877 0.98457 1.05151 1.11167 1.14893 1.19117 1.34008 1.37204 1.42074 1.67799 1.73520 22.28077 22.42173 22.54354 22.64129 22.72563 31.40881 31.48164 41.48528 41.57085 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 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 -18.85366 -18.72067 -14.03994 -14.02090 -9.99727 -9.96948 -9.96670 -9.92079 -9.91909 -1.07286 -0.95386 -0.90336 -0.75843 -0.75106 -0.70234 -0.58405 -0.56759 -0.52347 -0.51375 -0.47546 -0.46746 -0.44026 -0.43454 -0.38310 -0.37651 -0.34786 -0.34379 -0.33997 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13227 0.85937 0.95375 0.86270 1.08835 1.16746 1.21621 0.20029 0.28407 0.44486 1.13252 0.85918 0.97683 0.84983 1.26679 1.08617 1.02274 0.40129 0.26310 0.37185 1.15911 0.83125 0.82360 0.69271 0.89064 0.98498 1.23189 0.08599 0.22102 0.52550 1.15949 0.83084 0.86447 0.79395 0.83071 1.22408 0.97120 0.12605 0.48936 0.14593 1.17430 0.81393 0.77892 0.28972 0.95182 0.75866 0.89517 -0.06701 -0.04615 0.22711 1.17432 0.81418 0.75599 0.51466 0.89257 0.97251 0.78350 0.02369 0.19849 0.22364 1.17446 0.81405 0.79266 0.18537 0.90955 0.85157 0.76433 0.10188 0.04706 0.15989 1.17433 0.81423 0.75673 0.46893 0.95259 0.89683 0.80282 0.14820 -0.01502 0.25753 1.17440 0.81414 0.77548 0.43899 0.72897 0.99228 0.85049 0.04868 0.11942 0.23088 0.50969 0.19915 0.51260 0.22243 0.51385 0.22184 0.49959 0.19224 0.51091 0.21126 0.51084 0.21151 -2.3315 4.9832 -0.0169 5.5017 -43.6642 -48.8317 -52.5474 13.6412 -0.0617 0.0754 4.6836 -0.4839 -4.1997 13.6412 -0.0617 0.0754 -17.8317 9.3162 0.0434 -7.2673 39.7943 -0.0554 8.6197 0.3342 -0.0459 0.0987 -1098.1937 -303.0786 -55.8209 100.8022 -1.1140 10.1853 0.1129 0.2619 0.0345 -212.8113 -212.3998 -64.5970 0.4239 -0.0453 0.2329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15OO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.666181 0.000000 2.748202 2.339041 0.000000 4.159519 2.842568 1.418348 0.000000 1.420913 2.408643 2.421189 3.760968 0.000000 2.290787 3.083764 3.771485 5.048967 1.387175 0.000000 2.493512 1.271212 1.392158 2.462306 1.477836 2.617686 0.000000 2.285792 4.443139 4.625313 6.011077 2.280217 1.444799 3.742289 0.000000 1.404082 4.670113 4.132054 5.548966 2.262009 2.276561 3.656568 1.386207 0.000000 3.336758 3.013711 4.335012 5.454645 2.198738 1.087379 3.006135 2.279618 3.333229 0.000000 3.334788 5.354261 5.706716 7.084259 3.333433 2.270888 4.769348 1.087922 2.209561 2.764292 0.000000 2.115862 5.664621 4.819867 6.206492 3.266342 3.355250 4.571674 2.281347 1.086558 4.396335 2.787311 0.000000 2.344716 3.253193 1.021512 2.084882 2.588152 3.969265 2.110491 4.517258 3.737131 4.732936 5.600711 4.231962 0.000000 4.652723 2.850979 2.023104 1.030263 4.109186 5.305303 2.752495 6.354576 6.002407 5.596506 7.402620 6.710244 2.758467 0.000000 4.654753 2.854535 2.023024 1.030240 4.111159 5.306703 2.754511 6.356248 6.004185 5.597595 7.404214 6.712107 2.758299 1.690435 0.000000 4.2307686 1.0328852 0.8341495 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2112 LenP2D= 7826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.13D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.258371520019 -452.942973234041 0.315398285978 -453.273171787266 -0.330198553225 -453.445806212738 -0.172634425472 -453.449748416097 -0.003942203359 -453.454540431041 -0.004792014945 -453.454943475568 -0.000403044526 -453.454990078779 -0.000046603211 -453.454998517458 -0.000008438679 -453.454999067862 -0.000000550404 -453.455003993178 -0.000004925316 -453.455004054569 -0.000000061391 -453.455004054802 -0.000000000233 -453.455004083546 -0.000000028743 -453.455004092967 -0.000000009421 -453.455004093229 -0.000000000262 -453.455004093240 -0.000000000011 -453.455004093248 -0.000000000008 -453.455004093 18 4.521228248436e+02 -1.922688091437e+03 5.864326421795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780074. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.17267510e-01 1.96054580e+00 -6.63920398e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.009343546 0.034449266 -0.000122572 -0.006873931 -0.017913314 -0.000926034 -0.040417593 -0.001293256 -0.000939970 0.019397723 0.010545956 0.000038822 0.006361559 -0.022296008 -0.000918149 0.002284055 -0.017595822 -0.000057379 0.054054618 -0.000796460 0.002512147 -0.017290840 0.000646329 0.000063870 -0.031863407 0.018758775 0.000174527 0.002887288 -0.003543056 -0.000006386 -0.004508236 -0.001416257 0.000023782 -0.003827754 0.003140269 0.000061534 -0.012664760 0.004855002 -0.000246176 0.011779138 -0.003802203 -0.015062896 0.011338594 -0.003739222 0.015404882 0.054054618 0.015075445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.481777932175 -453.481813347419 -0.000035415243 -453.481809572682 0.000003774736 -453.481813990724 -0.000004418042 -453.481814148562 -0.000000157838 -453.481814167022 -0.000000018460 -453.481814171305 -0.000000004283 -453.481814171595 -0.000000000290 -453.481814171622 -0.000000000027 -453.481814171628 -0.000000000006 -453.481814172 10 4.514701327358e+02 -1.907369377677e+03 5.791117786505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14779279. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -18.849664 -18.740108 -14.052411 -14.022483 -10.013369 -9.975379 -9.975181 -9.928029 -9.927376 -1.036000 -0.958249 -0.894211 -0.751573 -0.748758 -0.694922 -0.585976 -0.558019 -0.529682 -0.505561 -0.465152 -0.465007 -0.443158 -0.415353 -0.385265 -0.376389 -0.355847 -0.351195 -0.343007 -0.268289 -0.228074 -0.224259 -0.219795 -0.212853 -0.081954 -0.013206 0.040617 0.047861 0.064858 0.092164 0.101613 0.106826 0.126974 0.131686 0.140907 0.144281 0.194428 0.233499 0.239117 0.256632 0.265205 0.278387 0.294397 0.311196 0.329143 0.340532 0.345897 0.360962 0.383567 0.384475 0.408758 0.413724 0.421459 0.432443 0.488688 0.491406 0.509873 0.534419 0.571552 0.573290 0.600172 0.608293 0.648073 0.719291 0.723302 0.766006 0.797094 0.816846 0.844333 0.863977 0.894050 0.923536 0.929519 0.952888 1.000641 1.038567 1.101797 1.129384 1.178082 1.327251 1.356361 1.404827 1.648947 1.717480 22.272048 22.414242 22.533358 22.607178 22.699257 31.395507 31.463908 41.477653 41.550285 29.116044 29.118023 22.047044 22.050583 15.957027 15.956818 15.954822 15.955925 15.954884 2.485873 2.344649 2.290842 1.863522 1.883832 1.905214 1.772110 1.682514 1.604931 1.418202 1.614527 1.310278 1.691293 1.513418 1.417890 1.436037 2.364481 1.598839 2.259719 1.567156 2.043781 1.375902 2.075654 2.103235 1.942754 1.701188 1.951739 2.003885 1.616152 1.860449 1.843258 1.282313 1.350046 2.097071 1.541503 1.397481 1.461645 1.961019 1.664518 1.241035 1.750812 1.275674 1.265892 2.197352 1.407973 1.546011 1.936417 1.934408 1.929436 1.531515 1.996604 1.432829 2.536296 2.380092 2.334490 1.892625 3.035207 2.048692 1.819290 2.321173 2.038392 3.000346 2.354707 2.564831 2.719654 2.715147 2.613664 2.760488 2.694738 2.869021 2.721940 3.049911 2.722904 3.056927 2.818950 3.019196 2.835063 2.899821 2.665715 3.503921 2.812982 3.534294 5.187702 5.318229 57.410149 57.402462 57.403840 57.388922 57.386895 80.093425 80.053132 105.845065 105.844862 4.514701327358D+02 PT666.200S 2017-04-25T04:33:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.209322 -0.230301 -0.446693 -0.436079 0.223538 -0.353544 0.199185 -0.257173 -0.173710 0.291161 0.264978 0.264315 0.308166 0.277831 0.277649 0.00000 -9.97538 -9.97518 -9.92803 -9.92738 -1.03600 -0.95825 -0.89421 -0.75157 -0.74876 -0.69492 -0.58598 -0.55802 -0.52968 -0.50556 -0.46515 -0.46501 -0.44316 -0.41535 -0.38527 -0.37639 -0.35585 -0.35119 -0.34301 -0.26829 -0.22807 -0.22426 -0.21980 -0.21285 -0.08195 -0.01321 0.04062 0.04786 0.06486 0.09216 0.10161 0.10683 0.12697 0.13169 0.14091 0.14428 0.19443 0.23350 0.23912 0.25663 0.26520 0.27839 0.29440 0.31120 0.32914 0.34053 0.34590 0.36096 0.38357 0.38448 0.40876 0.41372 0.42146 0.43244 0.48869 0.49141 0.50987 0.53442 0.57155 0.57329 0.60017 0.60829 0.64807 0.71929 0.72330 0.76601 0.79709 0.81685 0.84433 0.86398 0.89405 0.92354 0.92952 0.95289 1.00064 1.03857 1.10180 1.12938 1.17808 1.32725 1.35636 1.40483 1.64895 1.71748 22.27205 22.41424 22.53336 22.60718 22.69926 31.39551 31.46391 41.47765 41.55028 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 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 -18.84966 -18.74011 -14.05241 -14.02248 -10.01337 -9.97538 -9.97518 -9.92803 -9.92738 -1.03600 -0.95825 -0.89421 -0.75157 -0.74876 -0.69492 -0.58598 -0.55802 -0.52968 -0.50556 -0.46515 -0.46501 -0.44316 -0.41535 -0.38527 -0.37639 -0.35585 -0.35119 -0.34301 -0.26829 -0.22807 -0.22426 -0.21980 -0.21285 -0.08195 -0.01321 0.04062 0.04786 0.06486 0.09216 0.10161 0.10683 0.12697 0.13169 0.14091 0.14428 0.19443 0.23350 0.23912 0.25663 0.26520 0.27839 0.29440 0.31120 0.32914 0.34053 0.34590 0.36096 0.38357 0.38448 0.40876 0.41372 0.42146 0.43244 0.48869 0.49141 0.50987 0.53442 0.57155 0.57329 0.60017 0.60829 0.64807 0.71929 0.72330 0.76601 0.79709 0.81685 0.84433 0.86398 0.89405 0.92354 0.92952 0.95289 1.00064 1.03857 1.10180 1.12938 1.17808 1.32725 1.35636 1.40483 1.64895 1.71748 22.27205 22.41424 22.53336 22.60718 22.69926 31.39551 31.46391 41.47765 41.55028 0.58055 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.12074 0.01259 0.00062 0.01204 0.05093 0.00427 0.01663 -0.01130 0.01607 0.03410 -0.00926 -0.00042 -0.00455 -0.00002 0.00153 -0.00161 -0.01341 -0.00013 -0.03569 0.00000 -0.00001 0.00006 0.00298 0.00813 -0.00003 -0.00009 0.04843 -0.00035 -0.04067 -0.02284 -0.00467 0.00882 0.01195 0.01273 0.01295 -0.00017 0.00367 -0.00319 -0.00212 -0.00003 0.01573 0.01401 -0.00001 -0.01703 -0.00001 -0.00697 0.01524 -0.00372 -0.00580 -0.00009 -0.00045 0.00007 -0.00497 0.01433 -0.00228 0.00000 -0.00406 0.00658 0.00041 -0.01656 0.00656 -0.00432 0.01498 0.00132 -0.00001 -0.00083 -0.00008 0.01227 0.02115 0.00519 -0.01181 0.00639 0.00020 -0.00888 0.00735 -0.00114 0.00193 0.00253 -0.01088 -0.00487 -0.00973 0.01348 -0.08550 0.12226 0.00125 0.00070 -0.00130 0.00255 -0.00185 -0.00088 -0.00208 -1.69859 -0.33198 0.45926 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00000 0.00001 -0.16028 0.01675 0.00084 0.01610 0.06830 0.00571 0.02246 -0.01521 0.02178 0.04595 -0.01240 -0.00056 -0.00620 -0.00003 0.00204 -0.00222 -0.01792 -0.00018 -0.04802 0.00000 -0.00002 0.00007 0.00387 0.01084 -0.00005 -0.00012 0.06513 -0.00047 -0.05465 -0.03049 -0.00656 0.01209 0.01638 0.01697 0.01800 -0.00023 0.00491 -0.00508 -0.00283 -0.00004 0.02131 0.01729 -0.00002 -0.02483 -0.00001 -0.00776 0.02170 -0.00539 -0.00698 -0.00011 0.00131 0.00009 -0.00760 0.02194 -0.00514 -0.00004 -0.00567 0.00835 0.00058 -0.02341 0.00833 -0.00647 0.02063 0.00102 -0.00001 -0.00189 -0.00013 0.01818 0.03101 0.00867 -0.01812 0.00878 0.00028 -0.01287 0.01113 -0.00139 0.00209 0.00315 -0.01829 -0.00598 -0.01592 0.02197 -0.14375 0.20642 -0.00003 -0.00005 0.00016 -0.00031 0.00036 0.00061 0.00144 1.85397 0.36318 0.00903 0.00002 -0.00009 0.00004 0.00002 0.00077 0.00073 0.00004 -0.00013 0.45818 -0.04836 -0.00272 -0.04787 -0.20579 -0.01657 -0.07030 0.04646 -0.06988 -0.14290 0.03670 0.00167 0.01971 0.00010 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13239 0.85929 0.95605 0.89325 1.04740 1.15334 1.21882 0.21623 0.32168 0.45805 1.13254 0.85918 0.97486 0.85526 1.24904 1.08158 1.04077 0.40168 0.27662 0.39109 1.15917 0.83122 0.82561 0.70351 0.88541 0.99270 1.21011 0.11660 0.17047 0.49172 1.15941 0.83105 0.85047 0.77076 0.80683 1.24834 0.97621 0.13466 0.53317 0.19191 1.17444 0.81397 0.77507 0.35590 0.91714 0.74341 0.87868 -0.07810 -0.03718 0.23597 1.17437 0.81420 0.75640 0.52612 0.88361 0.96349 0.77640 0.01856 0.18835 0.23235 1.17450 0.81409 0.79048 0.20931 0.89678 0.85253 0.75697 0.14134 0.04247 0.17257 1.17437 0.81426 0.75708 0.48020 0.93763 0.89132 0.79862 0.13823 -0.00424 0.26162 1.17449 0.81416 0.77711 0.45588 0.71897 0.97633 0.83718 0.04858 0.10747 0.23538 0.50705 0.20866 0.50928 0.23104 0.50930 0.22636 0.48780 0.16523 0.49688 0.19710 0.49691 0.19708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.256501 -0.262628 -0.386522 -0.502812 0.220700 -0.333855 0.148967 -0.249084 -0.145552 0.284289 0.259676 0.264341 0.346964 0.306013 0.306004 0.00000 -9.44587636e-01 5.86973024e-01 2.54681558e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4009 1.4919 0.0065 2.8267 -42.4382 -54.1994 -52.7406 0.7532 0.0153 -0.0115 7.3545 -4.4067 -2.9479 0.7532 0.0153 -0.0115 -16.3889 -18.5962 -0.1421 -30.2636 -9.9439 -0.0329 9.7423 -6.1818 -0.0332 -0.0221 -1090.1356 -330.5854 -56.5339 -89.3548 -0.1655 -51.1167 -0.1905 -0.2838 -0.1699 -303.9972 -215.5922 -70.4360 -0.1578 -0.1261 -10.2131 0 -453.4818142 8.598E-9 9.872E-5 5.4679107,-3.2762397,-2.191671,0.5599822,0.011404,-0.0085312 C01 [X(C5H6N2O2)] -0.9445876 0.586973 0.0025468 @ 0.000062441 -0.000020535 0.000008496 -0.000097851 0.000035656 0.000073294 -0.000239707 -0.000125490 -0.000010212 0.000053685 0.000203327 0.000006645 -0.000194323 0.000053237 0.000135816 0.000016887 -0.000030394 -0.000133968 0.000393770 0.000003912 -0.000138661 -0.000004036 0.000027572 0.000098337 -0.000090379 -0.000024264 -0.000068658 0.000057369 0.000008569 -0.000004305 -0.000010423 0.000015351 0.000009328 -0.000009608 -0.000005758 -0.000000412 0.000053256 -0.000016762 0.000020803 -0.000002658 -0.000064920 0.000067197 0.000011577 -0.000059503 -0.000063699 120.06569999999999 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15OO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000018731 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15OO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11206.inp" -scrdir="/scratch/" chk=000018731-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 000018731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (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| 0.000370 0.000098 0.006630 0.002304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 423.3056250796 102 240 102 33 33 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15OO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.666182 0.000000 2.748202 2.339042 0.000000 4.159520 2.842569 1.418349 0.000000 1.420914 2.408643 2.421189 3.760969 0.000000 2.290788 3.083764 3.771485 5.048967 1.387175 0.000000 2.493512 1.271212 1.392158 2.462307 1.477836 2.617686 0.000000 2.285792 4.443138 4.625312 6.011077 2.280217 1.444799 3.742288 0.000000 1.404083 4.670113 4.132054 5.548967 2.262009 2.276561 3.656568 1.386207 0.000000 3.336758 3.013711 4.335013 5.454645 2.198737 1.087378 3.006135 2.279617 3.333229 0.000000 3.334789 5.354261 5.706716 7.084259 3.333433 2.270889 4.769348 1.087922 2.209561 2.764292 0.000000 2.115862 5.664621 4.819867 6.206493 3.266342 3.355250 4.571673 2.281347 1.086558 4.396334 2.787311 0.000000 2.344715 3.253193 1.021511 2.084883 2.588152 3.969265 2.110490 4.517257 3.737131 4.732936 5.600711 4.231961 0.000000 4.652723 2.850979 2.023104 1.030262 4.109186 5.305302 2.752495 6.354575 6.002407 5.596505 7.402620 6.710244 2.758467 0.000000 4.654753 2.854535 2.023024 1.030240 4.111159 5.306703 2.754511 6.356247 6.004186 5.597594 7.404215 6.712107 2.758299 1.690435 0.000000 C5H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15OO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;; 4.2307674 1.0328852 0.8341494 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= 2211 NPrTT= 11532 LenC2= 2112 LenP2D= 7826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.13D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.303811806999 -453.076500969180 0.227310837818 -453.342028578109 -0.265527608928 -453.474820783638 -0.132792205530 -453.477400599205 -0.002579815566 -453.481390073980 -0.003989474775 -453.481763517993 -0.000373444013 -453.481805645610 -0.000042127617 -453.481815713402 -0.000010067792 -453.481816462671 -0.000000749269 -453.481808807997 0.000007654674 -453.481808855475 -0.000000047478 -453.481808860946 -0.000000005470 -453.481808885907 -0.000000024962 -453.481808893644 -0.000000007736 -453.481808893936 -0.000000000292 -453.481808893961 -0.000000000025 -453.481808893966 -0.000000000005 -453.481808894 18 4.514701883657e+02 -1.907369448202e+03 5.791118258631e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14779447. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14770967. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 2.14D+02 1.20D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 8.14D+01 2.55D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 5.57D-01 1.39D-01. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 6.58D-04 3.80D-03. 35 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 1.45D-07 5.47D-05. 7 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 8.22D-12 3.83D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 4.65D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.662 -1.907 74.777 0.008 0.005 35.145 188.765 -7.389 174.477 0.056 -0.020 50.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT258S 2017-04-25T04:34:56.000+02:00 -18.84966 -18.74010 -14.05241 -14.02248 -10.01337 -9.97538 -9.97518 -9.92803 -9.92737 -1.03600 -0.95825 -0.89421 -0.75157 -0.74876 -0.69492 -0.58598 -0.55802 -0.52968 -0.50556 -0.46515 -0.46500 -0.44316 -0.41535 -0.38526 -0.37639 -0.35584 -0.35120 -0.34301 -0.26829 -0.22807 -0.22426 -0.21979 -0.21285 -0.08196 -0.01321 0.04063 0.04786 0.06487 0.09217 0.10161 0.10683 0.12698 0.13169 0.14091 0.14429 0.19443 0.23350 0.23912 0.25664 0.26521 0.27842 0.29438 0.31119 0.32915 0.34054 0.34591 0.36096 0.38360 0.38448 0.40877 0.41375 0.42147 0.43246 0.48869 0.49141 0.50988 0.53442 0.57155 0.57329 0.60016 0.60829 0.64807 0.71929 0.72330 0.76601 0.79709 0.81684 0.84433 0.86398 0.89404 0.92354 0.92952 0.95289 1.00062 1.03858 1.10180 1.12938 1.17808 1.32726 1.35636 1.40482 1.64893 1.71749 22.27205 22.41424 22.53336 22.60718 22.69926 31.39551 31.46391 41.47766 41.55029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.256507 -0.262643 -0.386507 -0.502846 0.220759 -0.333855 0.148973 -0.249137 -0.145518 0.284286 0.259691 0.264328 0.346960 0.306013 0.306003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.256507 -0.262643 -0.039547 0.109171 0.220759 -0.049569 0.148973 0.010553 0.118810 0.00000 9.06118120e-01 -6.44797621e-01 2.44503030e-03 1.09661893e+02 -1.90749094e+00 7.47772997e+01 7.94420987e-03 5.35650329e-03 3.51450653e+01 -10.5712 -8.5410 -4.8269 -0.0007 -0.0005 0.0005 75.7337 114.5539 141.7279 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 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 75.7334 114.5409 141.7274 142.2537 230.8363 277.9905 390.6238 462.4726 582.4630 588.6801 609.4007 733.2888 740.4321 769.8117 822.8765 842.0807 869.6599 887.8456 901.3382 1006.1110 1034.6853 1068.6588 1132.9393 1180.0952 1216.9885 1285.2410 1285.4016 1358.3024 1445.7995 1479.1440 1578.6337 1600.7853 1678.4317 3227.2498 3246.5679 3268.0045 3390.9466 3506.6732 3551.4316 5.5376 3.9714 4.4912 1.1868 3.7942 4.9918 5.6869 7.9909 2.9061 2.8391 1.4855 3.7516 1.3761 1.6071 8.0881 1.3365 6.4587 4.6062 1.3911 1.5463 3.0325 4.0344 1.5834 3.7917 1.7626 1.2278 2.3520 2.5509 2.0022 3.6236 7.8436 7.2021 1.0614 1.0914 1.0993 1.1093 1.0426 1.0989 1.0795 0.0187 0.0307 0.0532 0.0142 0.1191 0.2273 0.5113 1.0070 0.5809 0.5797 0.3250 1.1886 0.4445 0.5611 3.2268 0.5584 2.8780 2.1393 0.6659 0.9222 1.9128 2.7146 1.1974 3.1111 1.5381 1.1950 2.2896 2.7729 2.4659 4.6710 11.5168 10.8737 1.7617 6.6974 6.8269 6.9800 7.0636 7.9617 8.0220 4.5510 1.8556 2.4390 30.6772 3.7200 29.1957 2.9128 2.1418 98.2297 0.0135 95.0999 2.8247 93.9064 118.0118 48.4116 23.4295 5.1232 3.0775 2.3138 39.2401 0.2707 17.9328 14.1021 7.1927 4.0465 7.6951 68.0917 0.0575 131.6592 72.4761 69.3966 170.4484 28.8778 1.7639 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