Gaussian 09 GINC-KIMIK2024 CBGUSER 000269948 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.08709999999996 0 1 AuxInfo=1/0/N:10,8,9,6,5,7,11,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s6;s5;s7;s8s9;s1s4s5;s6;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10346.inp" -scrdir="/scratch/" chk=000269948.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 11 4 19 7 16 17 11 18 6 8 11 7 12 9 10 13 10 14 15 1.2138 1.4094 1.0199 1.4124 1.0102 1.0096 1.4364 1.0226 1.3958 1.3989 1.4977 1.4118 1.089 1.414 1.4004 1.0886 1.3924 1.0874 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 16 2 2 11 6 6 8 5 5 7 3 3 6 5 5 10 7 7 10 8 8 9 1 1 4 2 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 19 16 17 17 11 18 18 8 11 11 7 12 12 6 9 9 10 13 13 10 14 14 9 15 15 4 5 5 105.1199 116.6742 116.6808 112.3649 113.4005 104.2454 119.5019 121.4286 117.7918 120.7761 119.027 120.2528 120.7192 119.8491 120.0845 119.9376 119.0853 120.6558 120.2546 119.6591 120.2226 120.1164 120.8601 119.5017 119.6381 119.4292 125.9355 114.2685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 17 17 2 2 18 18 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 3 3 6 6 5 5 13 13 7 7 14 14 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 18 6 9 6 9 1 5 1 5 7 12 7 12 10 13 10 13 1 4 1 4 3 9 3 9 10 14 10 14 9 15 9 15 8 15 8 15 -55.7487 172.6858 23.3877 -160.7415 160.1926 -23.9365 22.7627 -163.7802 146.3309 -40.2119 0.5664 -179.0782 179.8906 0.246 -0.2902 178.9523 -179.5944 -0.3519 -53.399 133.6414 125.9298 -47.0297 175.3688 -0.5082 -4.9883 179.1347 -175.684 3.8125 0.1832 179.6797 -0.0484 179.863 -179.294 0.6174 0.0979 -179.8134 -179.3991 0.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3199 LenP2D= 11463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.75D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00741 0.01281 0.01507 0.01611 0.01764 0.01838 0.01947 0.02034 0.02055 0.02095 0.02106 0.02138 0.02151 0.03000 0.05359 0.14010 0.15780 0.15925 0.15995 0.16002 0.16003 0.16041 0.18547 0.21481 0.22097 0.23124 0.23440 0.24515 0.24995 0.25518 0.26394 0.34179 0.34710 0.34919 0.34954 0.35144 0.38968 0.40623 0.41462 0.43445 0.43684 0.44126 0.44382 0.45298 0.45925 0.45988 0.46237 0.48096 0.50331 0.88481 RFO step: Lambda=-1.57955465D-07. 1 2 0.00043680 0.00000016 0.00000740 0.00000740 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.43387 2.71384 1.92237 2.63310 1.91945 1.91912 2.60184 1.92228 2.66785 2.68632 2.81807 2.68767 2.07118 2.69641 2.66771 2.06986 2.66222 2.07273 2.07060 1.74373 2.10766 2.11087 2.06438 2.04056 1.96134 2.25862 2.10286 2.03959 2.14069 2.10584 2.06300 2.11433 2.10408 2.10880 2.07030 2.07379 2.11972 2.08853 2.09906 2.08940 2.09466 2.11433 2.08868 2.08010 2.04352 2.18056 2.05910 -0.03509 -2.97114 0.01314 -3.12819 3.12910 -0.01224 0.02814 -3.11037 2.92297 -0.21554 0.01720 -3.11908 -3.13384 0.01307 -0.01804 3.07187 3.13356 -0.05972 -0.30596 2.83229 2.82597 -0.31897 3.13909 -0.00276 -0.00797 3.13337 3.13077 0.00086 -0.01057 -3.14048 0.00467 3.13347 -3.08619 0.04262 0.00966 -3.11921 3.13954 0.01067 -0.00026 0.00013 -0.00006 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00015 -0.00014 0.00011 0.00004 0.00005 0.00028 0.00005 0.00000 -0.00003 0.00025 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00032 0.00003 0.00004 -0.00007 -0.00004 -0.00028 0.00008 0.00007 -0.00004 -0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00009 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00008 -0.00008 0.00000 -0.00017 0.00034 -0.00031 -0.00038 -0.00003 -0.00010 0.00010 0.00032 -0.00056 -0.00034 -0.00003 0.00006 -0.00006 0.00003 -0.00007 0.00004 -0.00003 0.00007 0.00025 0.00001 0.00021 -0.00003 0.00005 0.00012 -0.00005 0.00002 -0.00004 -0.00009 -0.00011 -0.00017 0.00007 0.00017 -0.00003 0.00007 0.00002 -0.00008 0.00007 -0.00003 -0.00017 0.00022 -0.00012 -0.00008 -0.00003 -0.00003 -0.00028 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00023 -0.00002 0.00001 0.00003 -0.00008 0.00002 0.00022 0.00001 -0.00011 0.00010 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00011 -0.00016 0.00029 -0.00045 -0.00078 -0.00056 0.00011 0.00034 -0.00020 -0.00028 0.00065 0.00058 -0.00013 -0.00016 0.00005 0.00002 0.00027 0.00015 0.00007 -0.00004 0.00051 0.00059 0.00069 0.00078 0.00017 -0.00005 0.00020 -0.00002 -0.00013 -0.00016 0.00009 0.00006 -0.00022 -0.00017 -0.00011 -0.00006 0.00004 -0.00001 0.00008 0.00002 -0.00041 0.00037 -0.00026 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00025 0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00000 0.00001 0.00054 0.00001 0.00005 -0.00004 -0.00008 -0.00021 0.00034 0.00008 -0.00015 0.00007 -0.00004 -0.00002 0.00006 -0.00001 0.00003 -0.00002 -0.00006 0.00000 0.00006 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00006 0.00013 0.00003 -0.00016 0.00013 -0.00011 -0.00109 -0.00094 0.00009 0.00024 -0.00010 0.00005 0.00009 0.00024 -0.00016 -0.00010 -0.00002 0.00005 0.00020 0.00018 0.00004 0.00003 0.00076 0.00060 0.00091 0.00075 0.00022 0.00007 0.00016 0.00001 -0.00017 -0.00026 -0.00002 -0.00011 -0.00015 0.00001 -0.00013 0.00002 0.00006 -0.00009 0.00015 -0.00001 2.43346 2.71421 1.92212 2.63313 1.91946 1.91913 2.60184 1.92230 2.66785 2.68631 2.81833 2.68771 2.07117 2.69639 2.66770 2.06984 2.66226 2.07272 2.07061 1.74428 2.10767 2.11092 2.06434 2.04047 1.96112 2.25896 2.10294 2.03945 2.14076 2.10580 2.06298 2.11439 2.10407 2.10883 2.07029 2.07373 2.11972 2.08859 2.09908 2.08942 2.09463 2.11435 2.08873 2.08004 2.04366 2.18059 2.05894 -0.03496 -2.97125 0.01205 -3.12914 3.12919 -0.01200 0.02805 -3.11032 2.92307 -0.21530 0.01704 -3.11918 -3.13385 0.01311 -0.01784 3.07205 3.13360 -0.05969 -0.30520 2.83289 2.82687 -0.31822 3.13931 -0.00269 -0.00782 3.13338 3.13060 0.00060 -0.01059 -3.14059 0.00452 3.13347 -3.08632 0.04264 0.00972 -3.11930 3.13968 0.01067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000036 0.002190 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.420958e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 11 4 19 7 16 17 11 18 6 8 11 7 12 9 10 13 10 14 15 1.2879 1.4361 1.0173 1.3934 1.0157 1.0156 1.3768 1.0172 1.4118 1.4215 1.4913 1.4223 1.096 1.4269 1.4117 1.0953 1.4088 1.0968 1.0957 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 7 7 16 2 2 11 6 6 8 5 5 7 3 3 6 5 5 10 7 7 10 8 8 9 1 1 4 2 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 19 16 17 17 11 18 18 8 11 11 7 12 12 6 9 9 10 13 13 10 14 14 9 15 15 4 5 5 99.9087 120.7602 120.9437 118.2804 116.9153 112.3762 129.4092 120.4852 116.8602 122.6523 120.6558 118.2012 121.1422 120.555 120.8255 118.6195 118.8193 121.4509 119.6639 120.2675 119.7138 120.0153 121.1424 119.6728 119.1808 117.0854 124.9369 117.9775 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 17 17 2 2 18 18 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 3 3 6 6 5 5 13 13 7 7 14 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 11 18 6 9 6 9 1 5 1 5 7 12 7 12 10 13 10 13 1 4 1 4 3 9 3 9 10 14 10 14 9 15 9 15 8 15 8 -2.0103 -170.2337 0.7529 -179.2324 179.2842 -0.7011 1.6126 -178.2109 167.474 -12.3494 0.9855 -178.7103 -179.5556 0.7486 -1.0336 176.0051 179.5397 -3.4216 -17.5301 162.2781 161.9161 -18.2757 179.8564 -0.158 -0.4569 179.5288 179.3801 0.0491 -0.6055 -179.9364 0.2674 179.5346 -176.8254 2.4418 0.5534 -178.7173 179.8823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13245 0.85924 0.97148 0.84488 1.27965 1.06306 1.06673 0.40882 0.28162 0.31904 1.13249 0.85927 0.96312 0.92456 0.96792 1.30276 1.12002 0.27971 0.47450 0.37555 1.15917 0.83120 0.82577 0.78150 0.96159 0.96095 1.20314 0.17769 0.18421 0.56083 1.15952 0.83074 0.86363 0.75003 0.82135 1.09487 1.06897 0.08571 0.33523 0.28509 1.17432 0.81397 0.75762 0.40231 0.89529 0.93408 0.79874 -0.08908 -0.22177 0.20400 1.17427 0.81404 0.74386 0.56109 0.90188 0.93686 0.81471 0.11239 0.23304 0.24720 1.17443 0.81407 0.77067 0.30989 0.89596 0.88942 0.77702 -0.10262 -0.11912 0.16334 1.17431 0.81409 0.74704 0.54197 0.92979 0.91509 0.79888 0.13553 0.12046 0.25410 1.17431 0.81414 0.74831 0.52304 0.93591 0.90014 0.80936 0.17905 0.06159 0.25154 1.17440 0.81412 0.75753 0.49813 0.92189 0.93812 0.75789 -0.04034 0.13320 0.23112 1.17448 0.81388 0.79434 0.27094 0.91344 0.78999 0.80896 0.11229 0.10761 0.11623 0.51535 0.22767 0.51636 0.22032 0.51842 0.24963 0.51823 0.25179 0.50383 0.20238 0.50464 0.20494 0.49573 0.18329 0.46304 0.15760 -3.5112 -0.5753 0.5552 3.6011 -54.4018 -57.8791 -69.3062 -6.6493 0.8840 1.1702 6.1273 2.6499 -8.7772 -6.6493 0.8840 1.1702 -51.6632 22.0589 10.4826 -22.6330 15.6945 -19.9359 12.0247 -1.0689 4.2352 3.4378 -1637.9759 -442.7412 -157.8633 -21.9270 -68.3030 -18.6515 0.2296 45.0396 -22.0624 -372.7655 -384.2462 -122.5706 -11.2826 22.2014 -3.3775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,8,9,6,5,7,11,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s6;s5;s7;s8s9;s1s4s5;s6;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.616993 0.000000 5.174871 7.288803 0.000000 2.273612 1.436104 6.122257 0.000000 2.466273 3.765543 3.735515 2.458856 0.000000 2.895323 4.853194 2.445238 3.699046 1.411767 0.000000 4.312255 6.161718 1.393378 4.902052 2.462407 1.422251 0.000000 3.731594 4.359604 4.251556 2.929377 1.421541 2.459697 2.858192 0.000000 5.133823 6.530549 2.452567 5.140661 2.825804 2.450081 1.426881 2.456540 0.000000 4.893682 5.761944 3.735203 4.328917 2.438928 2.818416 2.459078 1.411689 1.408785 0.000000 1.287948 2.397538 4.917713 1.376836 1.491261 2.473736 3.797660 2.555810 4.315690 3.828921 0.000000 2.536089 4.874144 2.710110 3.969200 2.157961 1.096023 2.199181 3.439015 3.455600 3.913962 2.628915 0.000000 4.069728 4.033512 5.345491 2.671389 2.201212 3.458523 3.952319 1.095321 3.441863 2.173271 2.816757 4.348056 0.000000 6.208198 7.615040 2.695609 6.215010 3.922630 3.446280 2.188731 3.446702 1.096839 2.175697 5.412458 4.370081 4.340428 0.000000 5.858358 6.429161 4.614916 5.006809 3.434418 3.914020 3.446543 2.173692 2.165758 1.095715 4.723519 5.009536 2.496534 2.491723 0.000000 5.016808 7.329356 1.015729 6.301037 4.063172 2.659316 2.102593 4.849534 3.375342 4.557298 5.011268 2.492593 5.931285 3.708185 5.508099 0.000000 6.164105 8.208941 1.015553 6.988555 4.561576 3.369610 2.104298 4.853178 2.670378 4.069682 5.835975 3.722609 5.929874 2.480968 4.776816 1.743704 0.000000 3.240270 2.051681 6.441345 1.017227 2.782150 4.123416 5.141409 2.776949 5.122424 4.118368 2.169960 4.588777 2.244738 6.139879 4.617854 6.750286 7.226098 0.000000 1.947216 1.017277 6.985413 1.897374 3.734281 4.595722 5.983872 4.613557 6.559467 5.979042 2.246106 4.405430 4.497780 7.656195 6.767753 6.897477 7.951765 2.782176 0.000000 2.5330187 0.6197488 0.5025187 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3199 LenP2D= 11456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.37D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.562394733443 -530.499343721277 0.063051012166 -530.702201987874 -0.202858266597 -530.749384396953 -0.047182409079 -530.779496098564 -0.030111701612 -530.782332685235 -0.002836586670 -530.782583318094 -0.000250632859 -530.782624474925 -0.000041156831 -530.782628513007 -0.000004038081 -530.782544544825 0.000083968182 -530.782544614315 -0.000000069490 -530.782544674355 -0.000000060040 -530.782544692675 -0.000000018320 -530.782544707105 -0.000000014430 -530.782544707564 -0.000000000459 -530.782544707591 -0.000000000028 -530.782544707592 -0.000000000001 -530.782544708 17 5.288134152077e+02 -2.386894328688e+03 7.543035608963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38142075e+00 -2.26325226e-01 2.18446547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025870264 0.056610655 -0.041416151 0.042802266 0.012332522 -0.017493735 0.005343587 -0.005352820 -0.009193419 -0.028888472 0.002127921 0.001875644 0.016931699 0.005331698 0.001417633 -0.006890720 0.002949577 -0.001344573 -0.009636950 0.012433859 0.009222858 0.004529647 -0.012295129 0.000208563 -0.003757824 0.002115127 0.000802299 -0.001337557 -0.010668953 -0.002063752 -0.021375396 -0.061300508 0.036884443 0.001433558 0.004146042 0.000710577 0.003094197 -0.001930437 -0.000959795 -0.006056858 -0.000643300 0.000872856 -0.001256022 -0.002886842 -0.000750203 0.004982804 0.010178699 0.002577700 -0.011060652 -0.004562621 0.001963389 -0.008327452 -0.006304814 -0.000666357 -0.006400119 -0.002280675 0.017352022 0.061300508 0.016899396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.802084602438 -530.802097627371 -0.000013024933 -530.802097510170 0.000000117201 -530.802097721315 -0.000000211145 -530.802097758126 -0.000000036811 -530.802097774767 -0.000000016641 -530.802097774940 -0.000000000173 -530.802097774953 -0.000000000013 -530.802097774960 -0.000000000008 -530.802097775 9 5.283164405477e+02 -2.379523355851e+03 7.508918113879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807065 -18.743010 -14.078754 -14.016413 -10.008619 -9.961700 -9.928835 -9.915391 -9.911275 -9.910487 -9.907207 -1.013189 -0.930063 -0.850051 -0.796925 -0.768248 -0.692231 -0.671046 -0.600238 -0.565479 -0.558261 -0.507783 -0.484503 -0.475206 -0.446317 -0.426514 -0.402741 -0.388407 -0.384814 -0.362037 -0.349676 -0.345445 -0.327804 -0.314439 -0.301737 -0.277051 -0.233983 -0.222810 -0.195302 -0.182621 -0.073072 -0.033176 0.004653 0.019291 0.050515 0.058725 0.097169 0.098829 0.106692 0.107864 0.132717 0.153717 0.166792 0.193168 0.195310 0.206743 0.220877 0.255458 0.260799 0.269083 0.276313 0.290766 0.296062 0.324513 0.333630 0.355939 0.361788 0.372014 0.373257 0.381503 0.391536 0.403623 0.418672 0.422543 0.432792 0.445398 0.451142 0.467965 0.475138 0.513579 0.529676 0.538545 0.549992 0.604273 0.614436 0.633489 0.637457 0.653745 0.667690 0.690223 0.732835 0.737276 0.789623 0.800481 0.810572 0.855644 0.885098 0.903072 0.921905 0.938312 0.974106 0.977831 1.002273 1.045729 1.072495 1.096439 1.115730 1.162554 1.234485 1.292933 1.301448 1.397134 1.462799 1.621476 1.675637 22.257710 22.499083 22.546324 22.600332 22.652748 22.692365 22.771172 31.427862 31.484736 41.453014 41.549584 29.118633 29.118371 22.045835 22.047009 15.956066 15.957654 15.954318 15.955985 15.955293 15.955117 15.953729 2.346826 2.700555 1.846945 2.157619 1.736733 1.680304 1.709698 1.746226 1.543873 1.527162 1.402876 1.574169 1.693834 1.289583 1.659852 1.441399 1.482703 1.263880 2.145922 1.296125 1.816849 1.790648 1.504607 1.806451 1.447091 1.492804 2.227277 2.233991 1.574208 1.744159 1.512004 2.624737 2.269953 1.292866 1.477005 1.455594 1.262680 1.804306 1.616429 1.247589 1.399931 1.576217 1.744167 1.483636 1.227856 1.671105 1.325764 1.321875 1.674083 1.395817 1.322486 1.177763 1.729513 1.548648 1.898549 1.455444 1.615018 2.110107 2.063784 1.963018 2.278969 2.276887 2.131157 1.876828 1.994235 2.069683 2.688849 1.613720 2.125223 2.104339 2.273880 2.425368 2.435415 2.486108 2.484763 2.566802 2.626130 2.487829 2.356597 2.222311 2.515528 2.623100 2.765897 2.499663 2.945910 2.766585 3.057822 2.956325 2.892673 2.703762 2.997918 2.825377 2.969560 2.766061 2.995977 2.663981 2.523371 2.704467 3.374836 3.238943 3.336279 3.125103 4.768524 5.173692 57.413451 57.409689 57.405768 57.403011 57.389701 57.397416 57.381249 80.072510 80.071117 105.850190 105.844182 5.283164405477D+02 PT892.600S 2018-03-17T16:28:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.226968 -0.399897 -0.646037 -0.295145 0.330536 -0.539338 0.426932 -0.431270 -0.397387 -0.186064 0.097844 0.256984 0.263321 0.231959 0.229979 0.293794 0.290417 0.320978 0.379364 0.00000 -9.96170 -9.92883 -9.91539 -9.91128 -9.91049 -9.90721 -1.01319 -0.93006 -0.85005 -0.79692 -0.76825 -0.69223 -0.67105 -0.60024 -0.56548 -0.55826 -0.50778 -0.48450 -0.47521 -0.44632 -0.42651 -0.40274 -0.38841 -0.38481 -0.36204 -0.34968 -0.34545 -0.32780 -0.31444 -0.30174 -0.27705 -0.23398 -0.22281 -0.19530 -0.18262 -0.07307 -0.03318 0.00465 0.01929 0.05051 0.05872 0.09717 0.09883 0.10669 0.10786 0.13272 0.15372 0.16679 0.19317 0.19531 0.20674 0.22088 0.25546 0.26080 0.26908 0.27631 0.29077 0.29606 0.32451 0.33363 0.35594 0.36179 0.37201 0.37326 0.38150 0.39154 0.40362 0.41867 0.42254 0.43279 0.44540 0.45114 0.46796 0.47514 0.51358 0.52968 0.53855 0.54999 0.60427 0.61444 0.63349 0.63746 0.65374 0.66769 0.69022 0.73283 0.73728 0.78962 0.80048 0.81057 0.85564 0.88510 0.90307 0.92191 0.93831 0.97411 0.97783 1.00227 1.04573 1.07250 1.09644 1.11573 1.16255 1.23448 1.29293 1.30145 1.39713 1.46280 1.62148 1.67564 22.25771 22.49908 22.54632 22.60033 22.65275 22.69236 22.77117 31.42786 31.48474 41.45301 41.54958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80706 -18.74301 -14.07875 -14.01641 -10.00862 -9.96170 -9.92883 -9.91539 -9.91128 -9.91049 -9.90721 -1.01319 -0.93006 -0.85005 -0.79692 -0.76825 -0.69223 -0.67105 -0.60024 -0.56548 -0.55826 -0.50778 -0.48450 -0.47521 -0.44632 -0.42651 -0.40274 -0.38841 -0.38481 -0.36204 -0.34968 -0.34545 -0.32780 -0.31444 -0.30174 -0.27705 -0.23398 -0.22281 -0.19530 -0.18262 -0.07307 -0.03318 0.00465 0.01929 0.05051 0.05872 0.09717 0.09883 0.10669 0.10786 0.13272 0.15372 0.16679 0.19317 0.19531 0.20674 0.22088 0.25546 0.26080 0.26908 0.27631 0.29077 0.29606 0.32451 0.33363 0.35594 0.36179 0.37201 0.37326 0.38150 0.39154 0.40362 0.41867 0.42254 0.43279 0.44540 0.45114 0.46796 0.47514 0.51358 0.52968 0.53855 0.54999 0.60427 0.61444 0.63349 0.63746 0.65374 0.66769 0.69022 0.73283 0.73728 0.78962 0.80048 0.81057 0.85564 0.88510 0.90307 0.92191 0.93831 0.97411 0.97783 1.00227 1.04573 1.07250 1.09644 1.11573 1.16255 1.23448 1.29293 1.30145 1.39713 1.46280 1.62148 1.67564 22.25771 22.49908 22.54632 22.60033 22.65275 22.69236 22.77117 31.42786 31.48474 41.45301 41.54958 -0.00001 0.58057 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03846 -0.10801 0.00463 0.04341 -0.00585 -0.01478 0.00025 0.03488 0.00837 0.01732 0.00308 -0.01744 0.00962 0.00616 0.02226 0.01071 -0.00511 0.00424 -0.04923 -0.00544 0.02195 -0.00735 0.01281 -0.00351 -0.00010 0.00171 0.00554 0.00049 0.00033 -0.00155 0.00048 0.01053 -0.00575 -0.00605 0.01928 -0.01668 -0.00695 -0.00911 0.01680 -0.00200 -0.00260 -0.01866 0.01314 0.02364 0.00645 -0.00957 -0.02838 -0.00590 0.00476 -0.02420 -0.00533 -0.00233 -0.00798 -0.00410 -0.01915 0.01019 -0.00287 0.01098 -0.00544 -0.01819 -0.01103 0.00073 0.00601 0.00094 0.01039 -0.00105 0.01309 0.00428 -0.00352 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13253 0.85921 0.96762 0.88147 1.25180 1.04213 1.07865 0.45316 0.27242 0.40922 1.13255 0.85919 0.96797 0.92876 0.90570 1.09547 1.36712 0.29248 0.29466 0.53288 1.15902 0.83142 0.81033 0.75687 0.96654 0.96549 1.22539 0.20630 0.21321 0.56553 1.15925 0.83105 0.83876 0.72053 0.83520 1.01852 1.19245 0.09656 0.21944 0.42862 1.17435 0.81396 0.75629 0.43149 0.88716 0.92882 0.79374 -0.10242 -0.27112 0.22356 1.17429 0.81406 0.74289 0.58764 0.89863 0.94277 0.79664 0.11350 0.23496 0.24559 1.17444 0.81410 0.76992 0.30055 0.89747 0.88632 0.77388 -0.15294 -0.16158 0.18520 1.17432 0.81413 0.74375 0.55421 0.92005 0.90817 0.80066 0.14547 0.09061 0.26740 1.17433 0.81417 0.74730 0.53684 0.92869 0.89546 0.80377 0.17705 0.07188 0.26439 1.17442 0.81414 0.75700 0.51250 0.91495 0.93682 0.75151 -0.02861 0.12351 0.23969 1.17448 0.81400 0.78854 0.23617 0.90525 0.83066 0.77119 0.05165 0.05625 0.17274 0.50895 0.22401 0.51684 0.26340 0.51463 0.26369 0.51603 0.26006 0.49413 0.19096 0.49526 0.19652 0.48857 0.17586 0.45698 0.16493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.348211 -0.376777 -0.700098 -0.340374 0.364152 -0.550969 0.512640 -0.418769 -0.413893 -0.195933 0.199061 0.267035 0.219766 0.221677 0.223914 0.314906 0.308215 0.335563 0.378096 0.00000 -1.75352061e+00 -4.34717362e-01 4.08654487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4570 -1.1049 1.0387 4.7079 -57.6159 -55.4257 -69.1395 -7.5433 0.4519 0.9155 3.1111 5.3013 -8.4125 -7.5433 0.4519 0.9155 -95.4393 10.4713 1.8946 -16.9127 26.3018 4.6563 7.4991 5.7161 5.7558 -3.3814 -1870.3611 -488.1768 -83.4631 36.2736 -14.0794 -39.3200 5.6351 21.5946 -5.2086 -360.1900 -375.7652 -120.3663 -0.4903 13.5923 7.5538 0 -530.8020978 4.374E-9 6.639E-5 2.3130375,3.9414141,-6.2544516,-5.6082831,0.3359721,0.6806855 C01 [X(C7H8N2O2)] -1.7535206 -0.4347174 0.4086545 @ -0.000065486 -0.000246501 0.000063512 0.000054177 0.000143034 -0.000029305 0.000001504 -0.000008144 -0.000038315 -0.000177810 -0.000061564 0.000000650 -0.000040126 -0.000055638 -0.000000044 0.000015772 0.000026338 -0.000006585 -0.000020046 -0.000012249 0.000018991 0.000006448 -0.000006020 0.000005967 -0.000009101 0.000019504 0.000003525 0.000016071 -0.000016705 -0.000006930 0.000158993 0.000278618 -0.000061163 0.000001424 -0.000003139 0.000001937 0.000000133 0.000002638 0.000002260 -0.000001232 -0.000006755 0.000002869 -0.000003979 -0.000003198 0.000000529 -0.000000721 0.000001568 0.000016138 -0.000007561 -0.000001947 0.000006267 0.000017563 0.000000504 0.000002391 0.000053978 -0.000050343 0.000017306 144.08709999999996 AuxInfo=1/0/N:10,8,9,6,5,7,11,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s6;s5;s7;s8s9;s1s4s5;s6;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000269948 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:10,8,9,6,5,7,11,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s6;s5;s7;s8s9;s1s4s5;s6;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21858.inp" -scrdir="/scratch/" chk=000269948-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000313 0.000078 0.004885 0.001592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.485445e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.5130092346 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,8,9,6,5,7,11,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s6;s5;s7;s8s9;s1s4s5;s6;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.616993 0.000000 5.174871 7.288803 0.000000 2.273611 1.436104 6.122257 0.000000 2.466273 3.765543 3.735515 2.458856 0.000000 2.895323 4.853194 2.445238 3.699046 1.411767 0.000000 4.312256 6.161718 1.393377 4.902052 2.462407 1.422251 0.000000 3.731593 4.359604 4.251556 2.929377 1.421540 2.459698 2.858192 0.000000 5.133823 6.530548 2.452567 5.140661 2.825803 2.450081 1.426881 2.456539 0.000000 4.893682 5.761945 3.735203 4.328918 2.438928 2.818416 2.459079 1.411689 1.408784 0.000000 1.287949 2.397538 4.917713 1.376835 1.491261 2.473736 3.797660 2.555810 4.315690 3.828921 0.000000 2.536089 4.874144 2.710111 3.969199 2.157960 1.096023 2.199181 3.439015 3.455601 3.913962 2.628915 0.000000 4.069728 4.033512 5.345491 2.671389 2.201212 3.458523 3.952319 1.095321 3.441863 2.173272 2.816756 4.348056 0.000000 6.208197 7.615040 2.695610 6.215010 3.922630 3.446280 2.188731 3.446702 1.096839 2.175696 5.412458 4.370081 4.340428 0.000000 5.858357 6.429161 4.614915 5.006809 3.434418 3.914020 3.446542 2.173693 2.165757 1.095714 4.723519 5.009536 2.496535 2.491722 0.000000 5.016808 7.329356 1.015729 6.301037 4.063171 2.659315 2.102593 4.849534 3.375342 4.557298 5.011268 2.492593 5.931284 3.708185 5.508098 0.000000 6.164105 8.208941 1.015554 6.988555 4.561576 3.369610 2.104298 4.853178 2.670378 4.069682 5.835975 3.722609 5.929875 2.480968 4.776815 1.743704 0.000000 3.240270 2.051681 6.441345 1.017228 2.782150 4.123417 5.141409 2.776949 5.122424 4.118368 2.169960 4.588776 2.244738 6.139879 4.617854 6.750285 7.226099 0.000000 1.947215 1.017277 6.985412 1.897374 3.734281 4.595722 5.983872 4.613557 6.559467 5.979042 2.246106 4.405429 4.497780 7.656194 6.767753 6.897477 7.951764 2.782176 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,8,9,6,5,7,11,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s6;s5;s7;s8s9;s1s4s5;s6;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.5330187 0.6197488 0.5025187 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= 3403 NPrTT= 17646 LenC2= 3199 LenP2D= 11456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.37D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.575439715180 -530.414768732832 0.160670982347 -530.721890110822 -0.307121377990 -530.778399618536 -0.056509507714 -530.795813866207 -0.017414247671 -530.801684500228 -0.005870634020 -530.802085101765 -0.000400601537 -530.802111039683 -0.000025937918 -530.802116632468 -0.000005592785 -530.802096801424 0.000019831044 -530.802096637542 0.000000163882 -530.802096966223 -0.000000328681 -530.802096976761 -0.000000010538 -530.802097013949 -0.000000037188 -530.802097015787 -0.000000001838 -530.802097015882 -0.000000000095 -530.802097015891 -0.000000000009 -530.802097015898 -0.000000000007 -530.802097016 18 5.283164463934e+02 -2.379523408190e+03 7.508918555463e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33057909. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 3.74D+02 9.82D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 9.21D+01 1.85D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 5.23D-01 9.79D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 2.79D-04 2.17D-03. 45 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 3.30D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 4.34D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.03D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 280 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.984 5.605 110.065 0.485 -0.546 41.353 290.852 26.787 255.278 0.619 -5.210 60.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524.500S 2018-03-17T16:31:50.000+01:00 -18.80706 -18.74301 -14.07875 -14.01641 -10.00862 -9.96170 -9.92884 -9.91539 -9.91128 -9.91048 -9.90721 -1.01319 -0.93006 -0.85005 -0.79692 -0.76825 -0.69223 -0.67104 -0.60024 -0.56548 -0.55826 -0.50778 -0.48450 -0.47521 -0.44632 -0.42651 -0.40274 -0.38841 -0.38481 -0.36204 -0.34968 -0.34545 -0.32780 -0.31444 -0.30174 -0.27705 -0.23398 -0.22281 -0.19530 -0.18262 -0.07307 -0.03317 0.00466 0.01929 0.05051 0.05872 0.09717 0.09883 0.10669 0.10786 0.13272 0.15372 0.16679 0.19317 0.19532 0.20676 0.22088 0.25547 0.26079 0.26909 0.27632 0.29077 0.29606 0.32452 0.33363 0.35594 0.36179 0.37202 0.37324 0.38151 0.39154 0.40363 0.41868 0.42254 0.43279 0.44538 0.45112 0.46797 0.47514 0.51358 0.52968 0.53855 0.54999 0.60428 0.61444 0.63349 0.63746 0.65375 0.66771 0.69023 0.73284 0.73727 0.78962 0.80048 0.81057 0.85565 0.88510 0.90307 0.92190 0.93831 0.97410 0.97783 1.00227 1.04573 1.07250 1.09644 1.11572 1.16255 1.23449 1.29293 1.30144 1.39713 1.46280 1.62148 1.67564 22.25771 22.49908 22.54632 22.60033 22.65275 22.69236 22.77117 31.42786 31.48474 41.45301 41.54959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.348221 -0.376777 -0.700112 -0.340374 0.364153 -0.550915 0.512656 -0.418728 -0.413952 -0.195925 0.199058 0.267011 0.219746 0.221696 0.223916 0.314906 0.308217 0.335552 0.378091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.348221 0.001314 -0.076988 -0.004823 0.364153 -0.283903 0.512656 -0.198981 -0.192255 0.027991 0.199058 0.00000 -1.73959830e+00 5.12618120e-01 -3.76440660e-01 1.53983748e+02 5.60450096e+00 1.10065149e+02 4.85472925e-01 -5.45932307e-01 4.13530867e+01 -5.2992 -0.0006 0.0002 0.0004 10.2678 11.3776 42.5144 111.7473 134.3253 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 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 42.4898 111.7226 134.3204 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