Gaussian 09 GINC-KIMIK2122 CBGUSER 000123209 EM64L-G09RevD.01 27-Aug-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 132.07639999999998 0 1 AuxInfo=1/0/N:10,9,8,5,6,7,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18O1O1NNC3C3C3C3CCHHHHHHHH/rB:;;;;s1s3s5;s2s3s4;s4s5;s3;s5;s8;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15813.inp" -scrdir="/scratch/" chk=000123209.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 8 9 9 9 10 10 10 6 7 6 7 9 7 8 12 6 8 10 11 13 14 15 16 17 18 1.2304 1.2334 1.4048 1.4147 1.4582 1.3854 1.3633 1.0158 1.4936 1.3362 1.4956 1.0839 1.0947 1.0925 1.0946 1.0949 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 7 8 6 6 8 1 1 3 2 2 3 4 4 5 3 3 3 13 13 14 5 5 5 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 9 8 12 12 8 10 10 3 5 5 3 4 4 5 11 11 13 14 15 14 15 15 16 17 18 17 18 18 124.8718 118.565 116.5631 123.8228 118.579 117.5982 118.6163 118.0807 123.303 125.0025 119.67 115.3275 124.0227 121.4376 114.5397 122.8217 114.911 122.2672 108.7644 112.3131 108.6852 109.3656 108.2555 109.3702 110.4676 110.4706 111.8901 108.5675 107.658 107.6607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 6 7 7 7 8 8 12 12 7 7 12 12 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 10 10 10 10 10 10 1 5 1 5 2 4 2 4 13 14 15 13 14 15 2 3 2 3 5 11 5 11 1 3 1 3 4 11 4 11 16 17 18 16 17 18 -179.7166 0.1861 0.1535 -179.9437 179.7914 -0.1324 -0.0811 179.9951 121.995 0.7982 -120.3503 -58.1241 -179.3209 59.5306 -179.9329 -0.0069 0.0836 -179.9904 0.0795 -179.9515 -179.9368 0.0321 179.8026 -0.1057 -0.2109 179.8809 -0.0181 -179.9848 179.9962 0.0295 60.1176 -60.0225 -179.9552 -119.8965 119.9633 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2826 LenP2D= 10376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.67D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00824 0.00920 0.01257 0.01447 0.01490 0.01665 0.01741 0.02043 0.02269 0.02590 0.04345 0.07115 0.07157 0.07664 0.07813 0.12984 0.15330 0.16000 0.16000 0.16002 0.16012 0.16025 0.16668 0.19475 0.22318 0.23971 0.24754 0.25014 0.25454 0.26755 0.30319 0.33186 0.33915 0.34255 0.34275 0.34283 0.34337 0.34681 0.35076 0.35717 0.37427 0.42601 0.45135 0.45974 0.50131 0.57837 0.79637 0.89753 RFO step: Lambda=-6.06560651D-07. 1 2 0.00039273 0.00000020 0.00000092 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.39531 2.38603 2.72085 2.66188 2.79780 2.65998 2.63040 1.92962 2.78517 2.59545 2.84997 2.06586 2.08299 2.07737 2.08327 2.08804 2.08803 2.08554 2.18463 2.07167 2.02689 2.16394 2.00179 2.11745 2.07580 2.05047 2.15692 2.10350 2.15682 2.02286 2.15957 2.12832 1.99530 2.12385 2.02502 2.13431 1.91920 1.87252 1.92007 1.93147 1.89098 1.92983 1.93132 1.93129 1.94637 1.85382 1.89914 1.89916 -3.14142 0.00019 -0.00016 3.14144 3.14083 -0.00019 -0.00043 -3.14146 2.11269 0.01104 -2.08914 -1.02921 -3.13086 1.05215 -3.14088 0.00016 0.00033 3.14137 -0.00013 3.14141 -3.14132 0.00023 3.14147 -0.00014 0.00006 -3.14155 0.00011 -3.14143 3.14151 -0.00003 1.02533 -1.02466 -3.14126 -2.11608 2.11713 0.00052 -0.00048 -0.00011 0.00010 0.00001 -0.00004 0.00016 -0.00005 0.00000 0.00017 0.00010 -0.00002 0.00005 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00007 0.00009 -0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00009 -0.00006 -0.00001 0.00005 -0.00005 0.00006 0.00002 -0.00008 0.00007 0.00003 0.00006 -0.00005 -0.00006 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00041 -0.00016 0.00004 -0.00003 -0.00031 0.00011 -0.00020 -0.00004 0.00051 0.00005 -0.00006 0.00004 0.00004 -0.00006 0.00003 -0.00004 -0.00005 0.00006 0.00032 -0.00021 -0.00011 -0.00003 0.00009 -0.00006 -0.00016 0.00011 0.00005 0.00046 -0.00019 -0.00025 0.00018 -0.00003 -0.00015 0.00026 0.00005 -0.00031 0.00012 0.00021 0.00013 -0.00019 -0.00011 -0.00015 0.00015 0.00014 -0.00028 0.00041 -0.00020 -0.00020 -0.00019 0.00008 -0.00019 0.00009 -0.00016 0.00004 -0.00017 0.00003 -0.00010 -0.00008 -0.00009 -0.00010 -0.00007 -0.00009 0.00007 -0.00012 0.00013 -0.00007 0.00008 0.00005 0.00002 0.00000 0.00016 -0.00013 0.00021 -0.00008 0.00005 0.00008 0.00000 0.00003 0.00031 -0.00038 -0.00003 0.00036 -0.00033 0.00002 -0.00035 -0.00004 0.00032 -0.00008 0.00010 0.00034 -0.00011 0.00004 0.00007 0.00012 -0.00004 0.00009 0.00007 0.00011 0.00005 -0.00001 -0.00001 0.00017 0.00009 -0.00017 0.00008 -0.00004 -0.00013 0.00017 -0.00003 0.00000 0.00003 -0.00048 0.00056 -0.00008 -0.00006 0.00012 -0.00006 0.00012 0.00021 -0.00033 0.00035 0.00013 0.00027 -0.00029 -0.00024 -0.00020 0.00004 0.00005 0.00004 0.00010 -0.00011 -0.00012 0.00050 0.00019 0.00047 0.00017 0.00135 -0.00074 0.00137 -0.00072 -0.00038 -0.00031 -0.00030 -0.00040 -0.00033 -0.00032 -0.00122 0.00083 -0.00125 0.00079 -0.00036 -0.00026 -0.00032 -0.00022 0.00002 0.00033 -0.00027 0.00005 -0.00026 -0.00037 0.00004 -0.00007 0.00022 0.00004 0.00013 -0.00008 -0.00026 -0.00017 -0.00076 -0.00020 0.00036 -0.00010 -0.00021 0.00046 -0.00032 -0.00001 0.00058 0.00016 -0.00010 0.00013 0.00011 0.00005 0.00009 -0.00006 -0.00005 0.00023 0.00041 -0.00038 -0.00003 -0.00006 -0.00004 0.00011 -0.00018 0.00011 0.00007 -0.00003 0.00037 -0.00033 0.00012 0.00009 -0.00021 0.00038 0.00026 -0.00063 0.00047 0.00034 0.00039 -0.00047 -0.00036 -0.00035 0.00018 0.00019 -0.00024 0.00051 -0.00031 -0.00032 0.00030 0.00027 0.00029 0.00026 0.00118 -0.00070 0.00120 -0.00069 -0.00049 -0.00039 -0.00039 -0.00050 -0.00040 -0.00041 -0.00114 0.00070 -0.00112 0.00072 -0.00028 -0.00020 -0.00030 -0.00022 0.00018 0.00020 -0.00006 -0.00003 -0.00020 -0.00029 0.00005 -0.00003 0.00053 -0.00033 0.00010 0.00028 -0.00058 -0.00015 2.39455 2.38583 2.72121 2.66177 2.79759 2.66043 2.63009 1.92961 2.78575 2.59561 2.84988 2.06599 2.08310 2.07742 2.08335 2.08799 2.08798 2.08578 2.18504 2.07129 2.02685 2.16388 2.00175 2.11756 2.07561 2.05058 2.15699 2.10347 2.15719 2.02252 2.15969 2.12841 1.99508 2.12423 2.02528 2.13368 1.91967 1.87286 1.92046 1.93100 1.89063 1.92948 1.93150 1.93148 1.94613 1.85433 1.89883 1.89885 -3.14112 0.00046 0.00012 -3.14148 -3.14117 -0.00090 0.00077 3.14104 2.11220 0.01065 -2.08953 -1.02971 -3.13127 1.05174 3.14116 0.00086 -0.00079 -3.14109 -0.00041 3.14121 3.14157 0.00000 -3.14154 0.00007 0.00000 -3.14158 -0.00009 3.14147 3.14156 -0.00006 1.02586 -1.02499 -3.14116 -2.11579 2.11654 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000478 0.000069 0.001420 0.000393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.494747e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 5 5 5 8 9 9 9 10 10 10 6 7 6 7 9 7 8 12 6 8 10 11 13 14 15 16 17 18 1.2675 1.2626 1.4398 1.4086 1.4805 1.4076 1.392 1.0211 1.4738 1.3735 1.5081 1.0932 1.1023 1.0993 1.1024 1.1049 1.1049 1.1036 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001 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 6 6 7 7 7 8 6 6 8 1 1 3 2 2 3 4 4 5 3 3 3 13 13 14 5 5 5 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 9 8 12 12 8 10 10 3 5 5 3 4 4 5 11 11 13 14 15 14 15 15 16 17 18 17 18 18 125.1698 118.698 116.1322 123.9848 114.6942 121.321 118.9344 117.4832 123.5825 120.5219 123.5769 115.9012 123.7341 121.9439 114.322 121.6878 116.0251 122.2871 109.9621 107.2874 110.012 110.6652 108.3453 110.5714 110.6564 110.6546 111.5189 106.2158 108.8128 108.8141 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 7 7 9 9 6 6 9 9 6 6 6 7 7 7 8 8 12 12 7 7 12 12 8 8 10 10 6 6 10 10 6 6 6 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 10 10 10 10 10 1 5 1 5 2 4 2 4 13 14 15 13 14 15 2 3 2 3 5 11 5 11 1 3 1 3 4 11 4 11 16 17 18 16 17 -179.9901 0.0107 -0.0094 -180.0085 -180.0435 -0.0111 -0.0246 180.0077 121.0482 0.6323 -119.6987 -58.9694 -179.3853 60.2837 180.0408 0.0091 0.0189 -180.0128 -0.0074 179.9897 180.0159 0.013 -180.0069 -0.0078 0.0034 -179.9974 0.0065 180.0096 179.9954 -0.0015 58.7469 -58.7085 -179.9809 -121.2422 121.3024 -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 0 132.07639999999998 AuxInfo=1/0/N:10,9,8,5,6,7,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18O1O1NNC3C3C3C3CCHHHHHHHH/rB:;;;;s1s3s5;s2s3s4;s4s5;s3;s5;s8;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.676360 0.000000 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13246 0.85923 0.97162 0.84058 1.23886 1.13683 1.02757 0.38640 0.25637 0.37615 1.13246 0.85924 0.97094 0.84274 1.04209 1.30135 1.06094 0.21180 0.43202 0.38718 1.15920 0.83099 0.82958 0.68736 0.98267 0.96773 1.14624 0.04497 0.10343 0.43724 1.15906 0.83120 0.83102 0.68228 0.99810 0.99578 1.16870 0.04963 0.16771 0.45192 1.17429 0.81409 0.75276 0.35550 0.91434 0.89544 0.81670 -0.09676 -0.13026 0.22014 1.17445 0.81399 0.78997 0.22017 0.84925 0.91493 0.76176 0.06260 0.11182 0.16421 1.17437 0.81444 0.79023 0.11514 0.87909 0.85154 0.80697 0.04571 0.18072 0.15457 1.17430 0.81410 0.75970 0.44070 0.83992 0.99575 0.80100 0.09947 0.16921 0.22508 1.17418 0.81437 0.73518 0.69656 0.91173 0.83491 0.97055 0.14676 0.12092 0.21575 1.17416 0.81433 0.72551 0.71924 0.86371 0.94233 0.94378 0.13620 0.20347 0.24167 0.52019 0.21993 0.49072 0.16222 0.51171 0.23615 0.50623 0.22118 0.51186 0.23616 0.50978 0.24187 0.50981 0.24192 0.51407 0.27786 1.2288 -3.4223 -0.0113 3.6363 -66.8325 -52.0523 -58.4657 -8.9325 0.0048 -0.0284 -7.7157 7.0645 0.6511 -8.9325 0.0048 -0.0284 34.9204 -37.7137 0.0510 -20.1639 1.7084 -0.0806 -3.9267 2.7506 -0.0593 -0.0202 -1150.8253 -561.2517 -68.6639 -21.4453 0.2416 1.8319 -0.2404 -0.0330 0.0907 -279.4094 -180.9158 -122.3024 -0.0296 -0.0632 10.1788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,9,8,5,6,7,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18O1O1NNC3C3C3C3CCHHHHHHHH/rB:;;;;s1s3s5;s2s3s4;s4s5;s3;s5;s8;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.708892 0.000000 2.352332 2.356652 0.000000 4.086371 2.335864 2.366168 0.000000 2.417704 4.162314 2.469657 2.415031 0.000000 1.267544 3.687552 1.439812 2.819660 1.473847 0.000000 3.662407 1.262634 1.408604 1.407599 2.900222 2.528563 0.000000 3.627777 3.618978 2.768841 1.391950 1.373453 2.453018 2.471692 0.000000 2.802135 2.775956 1.480531 3.713988 3.833715 2.512424 2.452185 4.249262 0.000000 2.884664 5.670189 3.842717 3.820284 1.508140 2.549171 4.407837 2.540148 5.061261 0.000000 4.565299 4.449440 3.858717 2.113752 2.164606 3.468913 3.418716 1.093204 5.338339 2.811310 0.000000 5.106672 2.506362 3.273986 1.021111 3.340298 3.840411 2.055469 2.111375 4.501473 4.648329 2.404936 0.000000 3.567437 2.740196 2.126326 4.042994 4.464097 3.242165 2.731050 4.735533 1.102271 5.728129 5.793130 4.709843 0.000000 2.262421 3.849648 2.089909 4.455926 3.973219 2.507712 3.353942 4.704134 1.099296 4.946553 5.790205 5.342354 1.810719 0.000000 3.554012 2.758126 2.127065 4.049993 4.459187 3.234606 2.741360 4.736409 1.102417 5.719595 5.794355 4.719855 1.787527 1.809813 0.000000 2.859598 6.139369 4.177932 4.454837 2.161271 2.832379 4.897301 3.266245 5.245471 1.104946 3.583449 5.311290 6.060285 4.993871 5.783052 0.000000 2.859033 6.139663 4.177744 4.455074 2.161244 2.832074 4.897376 3.266545 5.245237 1.104940 3.583975 5.311716 5.795436 4.989457 6.051594 1.767395 0.000000 3.972028 6.176273 4.639472 4.064484 2.171064 3.488959 4.940514 2.675249 5.966938 1.103623 2.489499 4.714991 6.590933 5.960022 6.584267 1.795933 1.795942 0.000000 2.1178330 1.2539064 0.7954897 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2824 LenP2D= 10335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.79D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.507454028165 -492.176440685526 0.331013342639 -492.609503743277 -0.433063057751 -492.805124259435 -0.195620516158 -492.807042276876 -0.001918017440 -492.807949862218 -0.000907585343 -492.808126427573 -0.000176565355 -492.808169852608 -0.000043425035 -492.808176420677 -0.000006568069 -492.808176964113 -0.000000543436 -492.808195883094 -0.000018918980 -492.808195903819 -0.000000020726 -492.808195994793 -0.000000090974 -492.808196023267 -0.000000028474 -492.808196035599 -0.000000012332 -492.808196035989 -0.000000000390 -492.808196036031 -0.000000000041 -492.808196036050 -0.000000000019 -492.808196036053 -0.000000000003 -492.808196036 19 4.911850208370e+02 -2.220534129339e+03 7.021483489220e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058441. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83458154e-01 -1.34643980e+00 -4.43164746e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012718239 0.052036138 -0.000013061 -0.041522633 0.002288918 -0.000032254 -0.001819481 -0.000651545 -0.000313118 -0.006783526 -0.010468652 -0.000061321 0.006669416 0.027251291 -0.000138501 0.014245481 -0.053698626 0.000132834 0.021439069 0.004626285 0.000090528 0.008494593 -0.026412768 0.000013830 -0.013696086 0.002936176 0.000094381 0.000206495 -0.001108191 0.000057014 0.004574485 -0.005737710 0.000001716 -0.009972430 0.000952256 0.000012606 -0.005123214 0.001940666 -0.003531959 0.008449578 -0.001306000 0.000003591 -0.005201696 0.002271270 0.003710382 0.003231168 0.005785171 0.002882178 0.003231292 0.005797616 -0.002901260 0.000859248 -0.006502295 -0.000007586 0.053698626 0.013973361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.817900712384 -492.817935180808 -0.000034468424 -492.817934395737 0.000000785072 -492.817935497125 -0.000001101388 -492.817935542329 -0.000000045204 -492.817935585779 -0.000000043450 -492.817935586600 -0.000000000821 -492.817935586667 -0.000000000067 -492.817935586664 0.000000000003 -492.817935586661 0.000000000002 -492.817935587 10 4.905808742704e+02 -2.207106027003e+03 6.958362833503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057730. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 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 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 -18.751891 -18.747203 -14.071891 -14.064079 -10.048514 -10.016534 -9.978143 -9.936521 -9.926936 -9.903526 -0.990220 -0.956138 -0.899605 -0.860665 -0.749213 -0.672679 -0.650165 -0.610611 -0.579019 -0.521486 -0.513751 -0.443041 -0.441775 -0.419199 -0.386116 -0.380484 -0.377533 -0.376150 -0.367692 -0.344127 -0.341810 -0.339825 -0.312039 -0.241390 -0.237144 -0.216707 -0.214925 -0.079402 -0.038362 0.028335 0.052368 0.085496 0.088041 0.099848 0.113233 0.130065 0.143571 0.156249 0.164238 0.165427 0.175039 0.176320 0.200430 0.204860 0.223024 0.243247 0.244234 0.250091 0.274134 0.283365 0.290335 0.301883 0.315986 0.341996 0.344457 0.354029 0.358735 0.359362 0.396191 0.422299 0.466219 0.466709 0.484973 0.500393 0.526227 0.534886 0.569186 0.586720 0.626642 0.636014 0.713498 0.762265 0.770754 0.793233 0.795230 0.810687 0.838190 0.852573 0.883089 0.910125 0.935707 0.954645 0.968908 1.000921 1.054311 1.078685 1.083599 1.113961 1.150702 1.197565 1.231972 1.257295 1.385351 1.409725 1.659973 1.694097 22.293897 22.382106 22.538260 22.560665 22.608174 22.678127 31.428264 31.477984 41.537289 41.555302 29.117694 29.117382 22.044401 22.045215 15.958990 15.956858 15.955576 15.955028 15.957122 15.956389 2.240385 2.543532 2.240335 2.169568 1.701906 1.578949 1.533499 1.869560 1.591541 1.499684 1.512937 1.176815 1.485841 1.655685 1.006737 2.110205 1.286762 1.700796 1.576077 1.444746 1.682556 1.425992 1.546441 2.368008 2.078718 2.442033 1.756475 1.859814 2.204660 1.228592 2.147731 1.649247 1.640217 1.385682 1.419435 1.511016 1.732897 1.580918 1.491231 0.829693 0.922286 1.649743 1.238819 1.419184 1.594299 1.406342 1.367456 1.681975 1.335028 1.334490 1.951020 1.997403 2.154882 2.144320 2.199122 1.356369 1.399913 2.539597 2.225946 2.001536 1.481759 2.891235 2.266323 3.386116 2.796924 2.088981 2.555085 2.196243 2.390034 2.200697 2.769643 2.546204 2.647086 2.762961 2.573224 2.870062 2.825074 2.617364 2.969093 3.120109 2.776028 2.927712 2.977169 2.726654 2.520523 2.539462 2.707800 2.800039 2.649384 2.739511 2.732702 2.705983 3.585899 4.023295 5.153648 5.195896 57.404113 57.400293 57.397972 57.393449 57.400876 57.387009 80.074771 80.074516 105.845169 105.843645 4.905808742704D+02 PT351.400S 2017-08-27T10:00:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.226065 -0.240758 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112 113 114 115 116 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 H 1S|2S|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 1.13253 0.85917 0.97411 0.85873 1.25544 1.09026 1.02826 0.41548 0.25495 0.38648 1.13252 0.85919 0.97344 0.85681 1.01742 1.29848 1.06382 0.22250 0.44017 0.39773 1.15926 0.83097 0.83004 0.70675 0.97101 0.96362 1.13492 0.06317 0.10976 0.43695 1.15912 0.83119 0.82954 0.70656 0.98298 0.98956 1.16050 0.06220 0.17737 0.45674 1.17432 0.81414 0.75272 0.37208 0.91020 0.88480 0.81472 -0.10191 -0.13999 0.22876 1.17454 0.81398 0.79015 0.25387 0.82903 0.90636 0.75453 0.05638 0.09090 0.17358 1.17444 0.81446 0.79130 0.13538 0.86970 0.84279 0.79724 0.03669 0.18011 0.16200 1.17439 0.81415 0.76075 0.47344 0.82204 0.98305 0.78612 0.08759 0.16035 0.22710 1.17423 0.81437 0.73543 0.70417 0.91479 0.81480 0.96409 0.14629 0.11567 0.21818 1.17419 0.81435 0.72382 0.73163 0.85431 0.93911 0.93942 0.13317 0.20679 0.24041 0.51381 0.22481 0.48748 0.16565 0.50828 0.24091 0.50325 0.22548 0.50833 0.24110 0.50545 0.24567 0.50545 0.24566 0.51044 0.28307 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.255412 -0.262089 -0.206465 -0.355755 0.290172 0.156679 0.195892 -0.288982 -0.602025 -0.757199 0.261383 0.346872 0.250811 0.271275 0.250575 0.248876 0.248894 0.206497 0.00000 6.27656968e-01 -1.43510483e+00 2.28644025e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5953 -3.6477 0.0006 3.9813 -66.5133 -52.3722 -58.9336 -8.8583 0.0094 -0.0002 -7.2403 6.9008 0.3395 -8.8583 0.0094 -0.0002 39.4655 -39.4996 0.1291 -19.5928 2.1548 -0.0059 -3.7507 3.2561 0.0462 -0.0025 -1177.3066 -578.4710 -69.6589 -22.8135 0.2884 1.0255 0.0356 0.0680 0.1723 -281.7318 -186.2085 -124.9902 0.0478 0.0035 9.6708 0 -492.8179356 5.486E-9 1.449E-4 -5.3829892,5.1306065,0.2523827,-6.5859148,0.006959,-0.0001126 C01 [X(C6H8N2O2)] 0.627657 -1.4351048 0.0002286 @ -0.000251419 -0.000409169 0.000002036 0.000111974 0.000027339 -0.000031079 -0.000061156 -0.000058335 -0.000017730 0.000184606 -0.000131292 -0.000016272 0.000198931 -0.000144989 0.000003259 0.000283759 0.000656587 -0.000010102 -0.000291556 0.000087539 0.000079345 -0.000233847 -0.000011511 -0.000002188 0.000118230 -0.000178225 0.000008096 -0.000067836 0.000171370 -0.000000812 0.000069474 -0.000016820 -0.000000016 -0.000006099 0.000003122 -0.000001553 -0.000041003 0.000053964 -0.000016670 -0.000021344 0.000036613 -0.000003769 -0.000044018 0.000041885 0.000008910 0.000006477 -0.000034800 0.000011936 0.000007329 -0.000034960 -0.000013340 0.000037498 -0.000058317 -0.000000049 132.07639999999998 AuxInfo=1/0/N:10,9,8,5,6,7,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18O1O1NNC3C3C3C3CCHHHHHHHH/rB:;;;;s1s3s5;s2s3s4;s4s5;s3;s5;s8;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000123209 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:10,9,8,5,6,7,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18O1O1NNC3C3C3C3CCHHHHHHHH/rB:;;;;s1s3s5;s2s3s4;s4s5;s3;s5;s8;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-481.inp" -scrdir="/scratch/" chk=000123209-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 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 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 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 (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| 0.000707 0.000158 0.020699 0.005437 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.275624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.8709445401 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,9,8,5,6,7,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18O1O1NNC3C3C3C3CCHHHHHHHH/rB:;;;;s1s3s5;s2s3s4;s4s5;s3;s5;s8;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.708892 0.000000 2.352332 2.356652 0.000000 4.086370 2.335864 2.366167 0.000000 2.417703 4.162315 2.469657 2.415030 0.000000 1.267544 3.687552 1.439811 2.819659 1.473847 0.000000 3.662407 1.262634 1.408604 1.407599 2.900223 2.528563 0.000000 3.627776 3.618979 2.768841 1.391950 1.373452 2.453018 2.471693 0.000000 2.802135 2.775956 1.480531 3.713987 3.833716 2.512423 2.452184 4.249261 0.000000 2.884665 5.670190 3.842717 3.820284 1.508140 2.549172 4.407838 2.540147 5.061261 0.000000 4.565299 4.449440 3.858717 2.113752 2.164606 3.468913 3.418717 1.093204 5.338338 2.811311 0.000000 5.106672 2.506362 3.273986 1.021111 3.340298 3.840410 2.055469 2.111376 4.501472 4.648329 2.404936 0.000000 3.567437 2.740195 2.126326 4.042993 4.464098 3.242165 2.731050 4.735533 1.102271 5.728129 5.793129 4.709842 0.000000 2.262421 3.849648 2.089910 4.455926 3.973219 2.507712 3.353942 4.704134 1.099297 4.946553 5.790205 5.342354 1.810719 0.000000 3.554012 2.758125 2.127065 4.049992 4.459187 3.234606 2.741359 4.736408 1.102417 5.719596 5.794354 4.719854 1.787527 1.809814 0.000000 2.859597 6.139369 4.177932 4.454837 2.161271 2.832379 4.897301 3.266244 5.245470 1.104946 3.583450 5.311290 6.060285 4.993870 5.783051 0.000000 2.859033 6.139664 4.177743 4.455074 2.161243 2.832074 4.897376 3.266544 5.245236 1.104940 3.583975 5.311715 5.795436 4.989457 6.051594 1.767395 0.000000 3.972027 6.176273 4.639471 4.064484 2.171063 3.488959 4.940514 2.675248 5.966938 1.103622 2.489499 4.714991 6.590932 5.960022 6.584267 1.795933 1.795942 0.000000 C6H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,9,8,5,6,7,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:18O1O1NNC3C3C3C3CCHHHHHHHH/rB:;;;;s1s3s5;s2s3s4;s4s5;s3;s5;s8;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.1178338 1.2539061 0.7954897 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= 2926 NPrTT= 15112 LenC2= 2824 LenP2D= 10335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.79D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.518054872289 -492.548776139984 -0.030721267695 -492.696807794723 -0.148031654739 -491.896716322430 0.800091472293 -492.754799816786 -0.858083494356 -492.799726360619 -0.044926543833 -492.817289652934 -0.017563292315 -492.817874907161 -0.000585254227 -492.817917960007 -0.000043052845 -492.817921252028 -0.000003292021 -492.817952398031 -0.000031146003 -492.817951260156 0.000001137875 -492.817952627485 -0.000001367329 -492.817952621926 0.000000005559 -492.817952650324 -0.000000028398 -492.817952653837 -0.000000003513 -492.817952653901 -0.000000000064 -492.817952653903 -0.000000000002 -492.817952653919 -0.000000000016 -492.817952654 19 4.905807796132e+02 -2.207105881272e+03 6.958362044650e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24057922. IVT= 60770 IEndB= 60770 NGot= 2818572288 MDV= 2795483228 LenX= 2795483228 LenY= 2795469331 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24052246. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 2.10D+02 9.14D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 9.33D+01 2.15D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 3.30D-01 9.28D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 1.62D-04 1.72D-03. 39 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 1.99D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 2.76D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.72D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.862 6.692 96.065 -0.017 0.028 44.663 210.166 49.080 214.670 -0.033 0.048 67.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT337.500S 2017-08-27T10:01:20.000+02:00 -18.75189 -18.74720 -14.07189 -14.06408 -10.04851 -10.01654 -9.97815 -9.93652 -9.92694 -9.90353 -0.99022 -0.95614 -0.89961 -0.86067 -0.74922 -0.67268 -0.65017 -0.61061 -0.57902 -0.52149 -0.51376 -0.44304 -0.44177 -0.41920 -0.38612 -0.38048 -0.37753 -0.37615 -0.36769 -0.34413 -0.34181 -0.33983 -0.31204 -0.24139 -0.23714 -0.21671 -0.21493 -0.07940 -0.03836 0.02833 0.05236 0.08550 0.08804 0.09984 0.11323 0.13007 0.14356 0.15624 0.16423 0.16543 0.17501 0.17632 0.20042 0.20484 0.22303 0.24325 0.24423 0.25007 0.27412 0.28334 0.29033 0.30186 0.31598 0.34200 0.34447 0.35404 0.35872 0.35936 0.39619 0.42227 0.46624 0.46670 0.48497 0.50039 0.52621 0.53489 0.56917 0.58671 0.62665 0.63601 0.71351 0.76225 0.77076 0.79322 0.79521 0.81069 0.83819 0.85257 0.88308 0.91012 0.93569 0.95464 0.96888 1.00091 1.05431 1.07868 1.08359 1.11396 1.15069 1.19756 1.23198 1.25728 1.38533 1.40973 1.65998 1.69409 22.29389 22.38210 22.53825 22.56066 22.60816 22.67812 31.42826 31.47798 41.53728 41.55531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.255391 -0.262110 -0.206459 -0.355753 0.290065 0.156639 0.195971 -0.288974 -0.602036 -0.757189 0.261386 0.346870 0.250817 0.271270 0.250580 0.248891 0.248909 0.206513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.255391 -0.262110 -0.206459 -0.008884 0.290065 0.156639 0.195971 -0.027587 0.170631 -0.052876 0.00000 7.22367218e-01 -1.38983424e+00 -1.92872222e-04 1.09861606e+02 6.69167881e+00 9.60650058e+01 -1.66095482e-02 2.79071684e-02 4.46625590e+01 -13.0299 -8.6083 -0.0007 -0.0006 -0.0004 11.5406 62.5664 102.3171 114.3697 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 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 62.3735 102.3048 114.3642 131.2030 239.8255 269.8199 310.8527 332.4234 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