Gaussian 09 GINC-KIMIK2019 CBGUSER 000253359 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.1432999999999 0 1 AuxInfo=1/0/N:17,15,16,12,13,10,9,8,7,11,14,4,5,6,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:25O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s1s6s8;s9;s9;s2s5s6;s12;s13;s15s16;s4;s10;s12;s13;s6;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4252.inp" -scrdir="/scratch/" chk=000253359.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 000253359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 15 15 16 16 17 11 14 4 7 9 10 18 7 14 11 14 22 8 10 11 12 13 19 15 20 16 21 17 23 17 24 25 1.2129 1.2048 1.4398 1.444 1.4558 1.4058 1.0246 1.3122 1.4298 1.4234 1.4535 1.0303 1.4708 1.3724 1.4631 1.4059 1.4031 1.0873 1.396 1.0956 1.3979 1.0877 1.3993 1.0913 1.398 1.0902 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 7 3 3 10 7 11 11 14 3 3 5 7 7 10 3 3 12 4 4 8 1 1 6 9 9 15 9 9 16 2 2 5 12 12 17 13 13 17 15 15 16 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 9 9 10 18 18 14 14 22 22 5 8 8 10 11 11 12 13 13 8 19 19 6 8 8 15 20 20 16 21 21 5 6 6 17 23 23 17 24 24 16 25 25 105.7464 116.8167 121.7197 108.7855 113.5421 122.3687 117.6839 126.3054 117.139 116.5555 126.7744 106.2998 126.7812 108.4541 118.5422 132.9999 116.3454 122.3027 121.2797 108.9892 121.4589 129.4343 120.5751 126.5332 112.8892 118.8252 120.7477 120.4144 118.8369 121.5561 119.595 123.757 118.472 117.7699 120.5274 119.4043 120.0678 120.5188 119.5152 119.9642 120.0013 119.9594 120.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 9 9 4 4 9 9 4 4 7 7 3 3 18 18 14 14 7 7 14 14 22 22 11 11 22 22 3 3 5 5 7 7 11 11 7 7 10 10 3 3 13 13 3 3 12 12 9 9 20 20 9 9 21 21 12 12 23 23 13 13 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 7 7 14 14 11 11 11 11 14 14 14 14 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 18 10 18 5 8 5 8 12 13 12 13 8 19 8 19 3 8 2 6 1 8 1 8 2 5 2 5 10 11 10 11 4 19 4 19 1 6 1 6 15 20 15 20 16 21 16 21 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 -13.5511 -153.4604 -152.5436 67.5471 -173.8389 10.3151 -37.3441 146.8099 -168.5885 8.3571 59.3503 -123.7041 11.617 -171.9748 147.2695 -36.3223 -174.6156 0.4044 178.9066 -1.4764 179.8367 0.3735 -0.0912 -179.5543 -179.2411 1.1212 0.6872 -178.9506 -3.6208 177.0039 -179.4664 1.1583 -4.8444 179.1231 174.4052 -1.6273 179.1448 -1.4304 -0.0448 179.3799 176.114 -5.1821 -0.8652 177.8386 -175.6152 5.6454 1.182 -177.5575 -0.0496 179.6934 -178.7579 0.9852 -0.5891 179.8971 178.1756 -1.3383 0.627 -179.858 -179.1144 0.4007 -0.3015 -179.8162 179.2101 -0.3046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6342 LenP2D= 21578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00582 0.00984 0.01135 0.01196 0.01270 0.01514 0.01635 0.01733 0.01858 0.02073 0.02080 0.02099 0.02108 0.02112 0.02113 0.02117 0.02148 0.02194 0.02978 0.04377 0.06789 0.14634 0.15441 0.15905 0.15981 0.15999 0.16001 0.16011 0.16048 0.21869 0.22000 0.22184 0.23376 0.23452 0.24446 0.24599 0.24881 0.24978 0.25281 0.26029 0.27911 0.32605 0.33236 0.34199 0.34674 0.34803 0.34903 0.35089 0.35140 0.35827 0.37009 0.37504 0.38663 0.40136 0.40612 0.41459 0.41803 0.42846 0.43141 0.43586 0.45472 0.45690 0.45892 0.47298 0.48456 0.59474 0.88268 1.00939 RFO step: Lambda=-8.19931486D-07. 1 2 3 0.00173344 0.00000724 0.00000000 0.00001186 0.00000952 0.00000952 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.39143 2.37766 2.66736 2.66654 2.69996 2.60335 1.92521 2.51859 2.66069 2.66443 2.74379 1.93820 2.74094 2.62324 2.77169 2.68194 2.68310 2.05524 2.66376 2.06578 2.66629 2.07151 2.67266 2.06925 2.67059 2.06953 2.06871 1.87308 2.11752 2.28972 1.91691 2.07349 2.23525 2.01878 2.24682 2.03930 1.99706 2.18726 1.85657 2.23932 1.88865 2.07489 2.31963 2.08081 2.09778 2.10458 1.88870 2.12031 2.27418 2.15110 2.20171 1.93038 2.07580 2.08037 2.12665 2.08514 2.12464 2.07215 2.16263 2.06441 2.05613 2.11336 2.07398 2.09585 2.10298 2.08214 2.09793 2.08411 2.10115 2.09785 -0.02975 -2.84222 -3.09865 0.37207 -3.12592 0.00758 -0.06687 3.06664 -2.91976 0.21602 0.31410 -2.83331 0.04055 -3.10364 2.81412 -0.33007 3.12073 -0.01097 3.13893 0.00508 3.14115 0.00095 0.00026 -3.13994 -3.13494 -0.00065 0.00596 3.14025 0.01670 -3.12155 -3.13330 0.01163 -0.03508 3.10941 3.10251 -0.03617 3.13757 -0.00546 0.00031 3.14046 3.11526 -0.05499 -0.02050 3.09244 -3.10604 0.09018 0.02966 -3.05731 -0.00358 3.13853 -3.11573 0.02638 -0.01477 -3.13809 3.07384 -0.04948 0.01821 -3.13677 -3.12390 0.00430 -0.00886 -3.13709 3.11429 -0.01394 -0.00009 0.00014 -0.00002 0.00005 0.00006 0.00005 0.00000 0.00012 0.00001 0.00000 -0.00006 -0.00003 0.00008 0.00007 -0.00009 -0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00014 -0.00014 0.00003 0.00001 -0.00002 -0.00007 -0.00008 0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00009 -0.00013 0.00016 -0.00003 -0.00001 0.00005 -0.00004 -0.00004 -0.00007 0.00011 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00007 -0.00002 0.00009 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00003 0.00003 -0.00004 0.00000 0.00004 0.00008 0.00005 0.00003 0.00010 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 -0.00009 0.00006 -0.00009 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00018 -0.00047 0.00056 -0.00015 -0.00057 -0.00023 0.00007 0.00007 0.00010 -0.00041 0.00002 -0.00036 0.00034 -0.00027 0.00009 -0.00010 -0.00004 -0.00007 -0.00004 0.00003 0.00001 -0.00008 0.00000 -0.00006 -0.00002 -0.00002 -0.00021 0.00010 -0.00002 0.00040 0.00082 0.00120 -0.00014 0.00002 -0.00011 0.00009 -0.00010 -0.00005 0.00015 -0.00002 -0.00006 0.00008 -0.00009 0.00017 -0.00008 -0.00011 0.00024 -0.00013 -0.00027 0.00023 0.00004 0.00003 -0.00010 0.00006 0.00003 0.00054 -0.00054 -0.00006 0.00006 -0.00001 0.00005 -0.00005 0.00001 0.00004 -0.00012 0.00008 -0.00006 0.00001 0.00004 0.00057 -0.00618 0.00230 -0.00445 -0.00050 -0.00053 -0.00246 -0.00249 -0.00192 -0.00169 0.00028 0.00051 -0.00037 0.00034 0.00705 0.00776 -0.00026 -0.00022 0.00098 0.00063 0.00025 -0.00066 0.00012 -0.00079 -0.00051 -0.00018 -0.00038 -0.00005 0.00031 -0.00065 0.00028 -0.00068 0.00004 -0.00076 0.00118 0.00039 0.00008 0.00101 -0.00117 -0.00023 0.00095 0.00045 0.00072 0.00021 -0.00072 -0.00127 -0.00048 -0.00103 -0.00056 -0.00044 -0.00004 0.00008 0.00008 0.00005 0.00064 0.00061 0.00016 -0.00016 0.00004 -0.00028 0.00008 0.00040 0.00011 0.00043 -0.00015 0.00002 -0.00025 0.00020 0.00020 -0.00024 -0.00018 0.00009 0.00009 0.00008 -0.00022 -0.00005 0.00018 0.00020 -0.00028 -0.00007 0.00002 -0.00003 -0.00009 0.00006 -0.00006 -0.00006 -0.00008 -0.00003 -0.00013 -0.00003 -0.00004 -0.00031 0.00096 -0.00054 0.00062 0.00108 0.00115 -0.00020 -0.00030 0.00003 0.00027 -0.00017 0.00008 0.00011 0.00003 -0.00022 0.00019 -0.00064 0.00084 -0.00020 -0.00026 0.00047 -0.00020 -0.00021 -0.00014 0.00035 0.00016 0.00002 -0.00017 0.00008 0.00027 -0.00035 -0.00028 0.00003 0.00026 -0.00005 0.00007 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00294 -0.00510 0.00156 -0.00648 -0.00272 -0.00092 -0.00107 0.00074 0.00332 0.00299 0.00153 0.00120 -0.00384 -0.00067 0.00512 0.00829 0.00191 -0.00030 0.00090 -0.00011 -0.00065 0.00051 -0.00086 0.00030 -0.00098 -0.00003 -0.00078 0.00017 -0.00139 -0.00104 0.00049 0.00084 0.00321 -0.00034 0.00280 -0.00075 0.00038 -0.00083 0.00082 -0.00038 -0.00088 -0.00028 -0.00054 0.00005 0.00050 0.00046 0.00016 0.00012 0.00073 0.00070 0.00011 0.00009 0.00005 -0.00016 0.00010 -0.00010 -0.00052 -0.00015 -0.00050 -0.00013 0.00012 -0.00025 0.00033 -0.00004 0.00011 0.00021 -0.00072 0.00076 0.00005 -0.00080 -0.00041 0.00016 0.00017 0.00018 -0.00063 -0.00003 -0.00019 0.00054 -0.00055 0.00003 -0.00008 -0.00007 -0.00016 0.00002 -0.00003 -0.00005 -0.00015 -0.00003 -0.00020 -0.00005 -0.00006 -0.00051 0.00105 -0.00057 0.00099 0.00182 0.00228 -0.00035 -0.00028 -0.00008 0.00037 -0.00028 0.00002 0.00026 0.00001 -0.00027 0.00027 -0.00072 0.00100 -0.00028 -0.00035 0.00069 -0.00034 -0.00047 0.00009 0.00039 0.00019 -0.00008 -0.00011 0.00011 0.00080 -0.00088 -0.00034 0.00009 0.00025 -0.00001 0.00001 0.00000 0.00005 -0.00008 0.00003 -0.00005 0.00000 0.00006 0.00351 -0.01127 0.00386 -0.01092 -0.00323 -0.00145 -0.00353 -0.00175 0.00140 0.00130 0.00181 0.00171 -0.00421 -0.00033 0.01218 0.01606 0.00164 -0.00053 0.00188 0.00052 -0.00041 -0.00015 -0.00075 -0.00049 -0.00149 -0.00021 -0.00116 0.00012 -0.00107 -0.00169 0.00077 0.00016 0.00325 -0.00109 0.00398 -0.00036 0.00045 0.00019 -0.00034 -0.00061 0.00008 0.00017 0.00017 0.00027 -0.00022 -0.00080 -0.00032 -0.00091 0.00017 0.00027 0.00007 0.00017 0.00012 -0.00011 0.00075 0.00052 -0.00036 -0.00031 -0.00046 -0.00040 0.00021 0.00016 0.00044 0.00039 2.39154 2.37786 2.66664 2.66730 2.70001 2.60255 1.92480 2.51875 2.66086 2.66460 2.74316 1.93817 2.74076 2.62378 2.77114 2.68197 2.68302 2.05517 2.66361 2.06580 2.66626 2.07146 2.67251 2.06922 2.67040 2.06948 2.06865 1.87258 2.11857 2.28915 1.91790 2.07532 2.23753 2.01843 2.24654 2.03922 1.99743 2.18699 1.85659 2.23958 1.88866 2.07462 2.31990 2.08009 2.09878 2.10430 1.88835 2.12100 2.27383 2.15063 2.20179 1.93076 2.07599 2.08029 2.12654 2.08525 2.12544 2.07126 2.16229 2.06450 2.05638 2.11335 2.07399 2.09585 2.10303 2.08205 2.09796 2.08406 2.10115 2.09790 -0.02624 -2.85349 -3.09479 0.36115 -3.12915 0.00614 -0.07040 3.06488 -2.91837 0.21731 0.31591 -2.83160 0.03634 -3.10397 2.82630 -0.31401 3.12238 -0.01150 3.14081 0.00560 3.14074 0.00080 -0.00048 -3.14043 -3.13643 -0.00086 0.00480 3.14037 0.01562 -3.12324 -3.13253 0.01179 -0.03184 3.10832 3.10649 -0.03653 3.13802 -0.00528 -0.00003 3.13985 3.11533 -0.05482 -0.02032 3.09271 -3.10626 0.08938 0.02934 -3.05821 -0.00341 3.13880 -3.11565 0.02655 -0.01465 -3.13820 3.07459 -0.04897 0.01786 -3.13707 -3.12436 0.00390 -0.00866 -3.13694 3.11473 -0.01355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000048 0.008108 0.001734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.376310e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 15 15 16 16 17 11 14 4 7 9 10 18 7 14 11 14 22 8 10 11 12 13 19 15 20 16 21 17 23 17 24 25 1.2655 1.2582 1.4115 1.4111 1.4288 1.3776 1.0188 1.3328 1.408 1.41 1.452 1.0257 1.4504 1.3882 1.4667 1.4192 1.4198 1.0876 1.4096 1.0932 1.4109 1.0962 1.4143 1.095 1.4132 1.0951 1.0947 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 7 3 3 10 7 11 11 14 3 3 5 7 7 10 3 3 12 4 4 8 1 1 6 9 9 15 9 9 16 2 2 5 12 12 17 13 13 17 15 15 16 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 9 9 10 18 18 14 14 22 22 5 8 8 10 11 11 12 13 13 8 19 19 6 8 8 15 20 20 16 21 21 5 6 6 17 23 23 17 24 24 16 25 25 107.3198 121.3248 131.1912 109.8309 118.8024 128.0705 115.6677 128.7334 116.8432 114.4234 125.321 106.3736 128.3035 108.2118 118.8826 132.9052 119.2218 120.1937 120.5836 108.2146 121.4845 130.3006 123.249 126.1486 110.6023 118.9344 119.1965 121.8479 119.4698 121.7327 118.7252 123.9093 118.2818 117.8075 121.0863 118.8304 120.0832 120.4918 119.2976 120.2023 119.4108 120.387 120.1977 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 7 7 9 9 4 4 9 9 4 4 7 7 3 3 18 18 14 14 7 7 14 14 22 22 11 11 22 22 3 3 5 5 7 7 11 11 7 7 10 10 3 3 13 13 3 3 12 12 9 9 20 20 9 9 21 21 12 12 23 23 13 13 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 7 7 14 14 11 11 11 11 14 14 14 14 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 18 10 18 5 8 5 8 12 13 12 13 8 19 8 19 3 8 2 6 1 8 1 8 2 5 2 5 10 11 10 11 4 19 4 19 1 6 1 6 15 20 15 20 16 21 16 21 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 -1.7046 -162.8471 -177.5396 21.3179 -179.1021 0.4346 -3.8313 175.7054 -167.2901 12.3768 17.9965 -162.3365 2.3234 -177.8255 161.2373 -18.9115 178.8049 -0.6287 179.8472 0.2912 179.9747 0.0544 0.015 -179.9053 -179.6191 -0.0375 0.3415 179.923 0.9568 -178.8517 -179.5249 0.6666 -2.0101 178.1563 177.761 -2.0726 179.7695 -0.3131 0.0178 179.9352 178.4912 -3.1506 -1.1744 177.1838 -177.9629 5.167 1.6994 -175.1707 -0.2051 179.8245 -178.5179 1.5117 -0.8464 -179.7996 176.1181 -2.8351 1.0436 -179.7236 -178.9864 0.2464 -0.5079 -179.7422 178.4358 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,10,9,8,7,11,14,4,5,6,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:25O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s1s6s8;s9;s9;s2s5s6;s12;s13;s15s16;s4;s10;s12;s13;s6;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579551 0.000000 4.724534 4.774784 0.000000 4.435301 5.754748 1.439771 0.000000 4.176190 2.326032 2.464909 3.575914 0.000000 2.292013 2.287739 4.141871 4.580951 2.468543 0.000000 3.671070 3.466862 1.444042 2.299270 1.312168 2.719700 0.000000 2.392564 4.060800 2.332519 2.261734 2.489198 2.405515 1.470784 0.000000 6.014848 5.346886 1.455849 2.466512 3.088512 5.189089 2.532861 3.650848 0.000000 3.121223 5.396716 2.313601 1.405789 3.574436 3.752012 2.307541 1.372445 3.609297 0.000000 1.212878 3.620365 3.709728 3.706608 2.964889 1.423362 2.521930 1.463072 4.956967 2.600589 0.000000 6.762509 5.071431 2.431600 3.723044 3.086312 5.501860 3.094849 4.476397 1.405896 4.728878 5.605339 0.000000 6.782218 6.540895 2.504235 2.862538 4.326077 6.235611 3.649966 4.493083 1.403054 4.137014 5.839856 2.448155 0.000000 3.650204 1.204781 3.732065 4.600173 1.429848 1.453486 2.347252 2.858487 4.490295 4.192232 2.566798 4.478288 5.664749 0.000000 8.080338 6.104060 3.715845 4.865958 4.332413 6.765407 4.436757 5.802833 2.412017 5.982089 6.924904 1.395987 2.807606 5.660600 0.000000 8.100045 7.362110 3.764482 4.251823 5.281665 7.372115 4.838937 5.818306 2.411365 5.532930 7.117450 2.807461 1.397906 6.633171 2.422562 0.000000 8.677050 7.177966 4.237493 5.081189 5.289208 7.605980 5.160415 6.373386 2.784714 6.320837 7.590896 2.427181 2.427658 6.636415 1.399282 1.398033 0.000000 5.240919 6.643738 2.073896 1.024554 4.422464 5.510853 3.189244 3.175952 2.813744 2.137320 4.597588 4.049004 2.981073 5.507577 5.071265 4.275908 5.165884 0.000000 3.177271 6.277621 3.340668 2.180314 4.610150 4.405018 3.374692 2.227429 4.574754 1.087267 3.069646 5.759628 4.917562 5.079801 6.976387 6.308234 7.213241 2.583577 0.000000 6.490642 4.327341 2.639104 4.062075 2.559544 5.001247 2.898661 4.343046 2.179841 4.837058 5.299093 1.095557 3.441096 3.855001 2.167377 3.902802 3.421315 4.471013 5.903507 0.000000 6.542454 7.008370 2.769010 2.555408 4.789675 6.360108 3.890768 4.388640 2.179251 3.770250 5.745438 3.439548 1.087744 6.027561 3.894930 2.153890 3.408589 2.598491 4.364631 4.347845 0.000000 2.513516 2.492273 5.172024 5.568857 3.382233 1.030300 3.748317 3.345496 6.201431 4.643269 2.103654 6.456523 7.237859 2.124411 7.688113 8.352329 8.555174 6.492856 5.172706 5.902167 7.348551 0.000000 8.775815 6.270019 4.582796 5.828132 4.798129 7.256743 5.138347 6.569539 3.401871 6.877816 7.587130 2.153017 3.898813 6.019798 1.091256 3.411847 2.163085 6.045872 7.902867 2.486446 4.986013 8.119041 0.000000 8.808722 8.335262 4.652734 4.898871 6.266569 8.242430 5.748488 6.594208 3.400550 6.172563 7.898480 3.897623 2.155049 7.584703 3.410356 1.090187 2.159970 4.828603 6.830740 4.992903 2.472293 9.213900 4.311939 0.000000 9.737601 8.045099 5.326523 6.144843 6.277957 8.612618 6.225840 7.451234 3.874111 7.396542 8.647448 3.412025 3.413311 7.590185 2.160390 2.160099 1.089399 6.184335 8.271676 4.317889 4.304483 9.539884 2.490068 2.487859 0.000000 0.9585203 0.3093331 0.2428687 -14.00246 -10.03167 -10.02609 -10.01235 -10.00015 -9.97588 -9.94865 -9.93006 -9.92488 -9.92072 -9.92034 -9.91938 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174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75305 -18.74376 -14.11748 -14.11540 -14.03924 -14.00246 -10.03167 -10.02609 -10.01235 -10.00015 -9.97588 -9.94865 -9.93006 -9.92488 -9.92072 -9.92034 -9.91938 -1.01189 -0.99734 -0.98603 -0.88418 -0.84563 -0.82624 -0.78914 -0.76073 -0.70212 -0.69897 -0.64268 -0.61213 -0.59990 -0.56921 -0.55431 -0.53894 -0.52274 -0.49411 -0.49137 -0.45493 -0.45281 -0.44439 -0.42863 -0.42137 -0.41064 -0.40130 -0.39372 -0.37611 -0.37180 -0.36528 -0.35336 -0.33715 -0.32597 -0.31812 -0.29417 -0.25042 -0.24600 -0.24332 -0.24090 -0.23116 -0.21535 -0.20966 -0.10989 -0.06152 -0.05472 -0.04425 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1.096194 6.321403 3.918125 2.163119 3.433844 2.101469 4.503497 4.362907 0.000000 2.570920 2.478313 5.081959 5.507103 3.341337 1.025651 3.686551 3.308082 6.222428 4.627965 2.084689 6.332574 7.484318 2.095619 7.672773 8.643105 8.734572 6.495211 5.184494 5.550176 7.710775 0.000000 8.814252 6.188848 4.615565 5.864479 4.734903 7.175598 5.142640 6.560443 3.425296 6.889420 7.572295 2.162087 3.918673 5.930451 1.094998 3.436049 2.179876 6.034026 7.912395 2.514766 5.012757 8.009365 0.000000 9.240755 8.722638 4.634287 4.938029 6.507159 8.595585 5.956721 6.846732 3.435004 6.306980 8.266760 3.931341 2.168496 7.901779 3.437087 1.095148 2.180291 4.443372 6.948370 5.023769 2.474153 9.606482 4.346192 0.000000 10.026645 8.278367 5.349772 6.202393 6.419745 8.813496 6.369153 7.608486 3.921370 7.491830 8.875727 3.449160 3.443151 7.772779 2.182895 2.179884 1.094716 5.996842 8.355963 4.364316 4.333270 9.753649 2.516943 2.514797 0.000000 0.9936887 0.3000920 0.2317098 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6322 LenP2D= 21484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.79D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -792.020021352372 -790.780784362255 1.239236990117 -791.788001870778 -1.007217508523 -792.355862007693 -0.567860136915 -792.357927994192 -0.002065986499 -792.391214865447 -0.033286871255 -792.409447449379 -0.018232583932 -792.409578782108 -0.000131332730 -792.409682977428 -0.000104195319 -792.409689997809 -0.000007020381 -792.409692741971 -0.000002744162 -792.409625875982 0.000066865989 -792.409626265292 -0.000000389311 -792.409626183500 0.000000081793 -792.409626349231 -0.000000165731 -792.409626358824 -0.000000009593 -792.409626359389 -0.000000000565 -792.409626359497 -0.000000000108 -792.409626359531 -0.000000000034 -792.409626359547 -0.000000000016 -792.409626360 20 7.892773548739e+02 -4.079873209496e+03 1.382540809904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11757411e+00 2.29755909e+00 -6.76827165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.057923675 0.051155447 0.009589196 -0.013042758 -0.074186692 0.008584066 -0.003345796 -0.002082639 0.028295531 -0.012439497 -0.000166866 -0.010102733 0.002001469 -0.009291243 0.000032541 0.016168140 0.006006436 -0.004655271 -0.013171452 0.016536766 -0.010897883 0.010214470 -0.016609443 -0.002243487 -0.011929541 -0.000080524 -0.013397765 0.014344409 0.004131665 0.003963644 0.037759536 -0.046333048 -0.005616851 -0.007028545 -0.007660842 -0.005582678 -0.004001591 0.007581914 -0.000040961 0.012715908 0.068509579 -0.005274747 0.001753504 -0.010306168 -0.001095479 0.006956554 0.005397892 0.004819939 0.011279512 -0.003663560 0.002339442 0.000880359 0.002386891 0.001272363 0.000858617 0.001574053 -0.001376788 0.000261594 0.003109359 0.000694961 -0.003083252 0.003878183 0.000355463 0.004537657 0.001237332 -0.001404507 0.000475697 -0.002279213 -0.000731245 0.002002982 0.002195288 0.001802563 0.003755697 -0.001040569 0.000670688 0.074186692 0.017876772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -792.427452512203 -792.427497063723 -0.000044551520 -792.427495983003 0.000001080720 -792.427497467692 -0.000001484689 -792.427497515266 -0.000000047574 -792.427497551947 -0.000000036681 -792.427497552796 -0.000000000849 -792.427497552834 -0.000000000038 -792.427497552885 -0.000000000050 -792.427497552887 -0.000000000002 -792.427497553 10 7.888510254571e+02 -4.067491001862e+03 1.376420544641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748877 -18.734965 -14.131578 -14.131219 -14.042402 -14.001890 -10.027192 -10.025267 -10.014685 -10.003107 -9.990274 -9.949673 -9.943612 -9.936461 -9.929917 -9.929057 -9.925880 -1.034224 -0.969137 -0.950119 -0.882341 -0.855469 -0.829511 -0.793231 -0.770788 -0.708872 -0.705366 -0.653100 -0.622296 -0.615041 -0.573730 -0.565263 -0.544098 -0.527220 -0.497229 -0.496537 -0.466102 -0.463931 -0.457064 -0.428658 -0.423705 -0.414894 -0.403953 -0.400246 -0.368193 -0.365702 -0.355296 -0.351614 -0.345318 -0.331812 -0.318058 -0.299151 -0.254205 -0.242469 -0.237333 -0.235349 -0.230289 -0.207280 -0.205663 -0.108443 -0.068301 -0.065155 -0.036098 -0.011799 -0.006331 0.032187 0.063431 0.074915 0.079248 0.085299 0.088100 0.105971 0.110436 0.120128 0.125259 0.139150 0.143273 0.158411 0.172703 0.187852 0.191540 0.194208 0.197886 0.213490 0.223984 0.235181 0.249474 0.250939 0.257569 0.268541 0.271499 0.278752 0.290356 0.301493 0.306434 0.310716 0.314409 0.319332 0.335041 0.337310 0.345400 0.346422 0.356063 0.357277 0.365035 0.370925 0.382209 0.389988 0.404305 0.406038 0.412148 0.437325 0.439751 0.452255 0.458365 0.467913 0.477659 0.485940 0.504753 0.514854 0.545396 0.554334 0.558745 0.574712 0.593041 0.602463 0.605952 0.610351 0.634275 0.648972 0.681240 0.695755 0.701750 0.730636 0.736011 0.738226 0.784676 0.791066 0.795437 0.802550 0.834633 0.866951 0.877318 0.888780 0.906891 0.919259 0.920358 0.928623 0.945383 0.967122 0.973523 1.028926 1.033498 1.050864 1.064260 1.089276 1.119273 1.144875 1.153925 1.236477 1.264993 1.319775 1.348658 1.390290 1.426287 1.469715 1.499619 1.664740 1.700018 22.242865 22.312998 22.424307 22.521824 22.529601 22.537365 22.547891 22.604773 22.652184 22.674975 22.745972 31.360767 31.453198 31.461704 31.551644 41.545871 41.554045 29.117586 29.117418 22.046071 22.045365 22.044315 22.045073 15.958897 15.957154 15.954288 15.954797 15.956456 15.950912 15.954841 15.955966 15.955581 15.956046 15.954054 1.916801 2.323296 2.582579 2.131902 1.983462 2.076926 1.689168 1.805965 1.726223 1.620015 1.689617 1.766572 1.678055 1.546876 1.854518 1.441479 1.744490 1.608855 1.406078 1.319735 1.403321 1.544784 1.604311 1.486099 1.320930 1.341418 1.224847 2.289885 1.348414 2.404346 1.390008 1.443386 1.376019 1.554311 1.384844 1.148773 1.453134 2.127297 2.044980 2.313110 2.259789 2.124075 1.826118 1.778018 1.412100 1.950100 2.152597 1.806333 2.232042 1.467569 1.891255 1.604221 2.128027 1.499965 1.347822 2.191822 1.319223 1.492443 2.177864 1.440341 1.876266 2.149035 1.353213 1.951564 1.244405 1.533644 1.224758 1.496002 1.358843 1.403167 1.272470 1.312961 1.460979 1.413866 1.450670 1.419410 1.626368 2.078273 2.062794 1.809789 2.262097 1.871296 1.893863 2.225291 1.471549 1.671997 1.764433 1.606157 2.047225 1.737278 1.637537 2.122797 2.338654 2.023965 2.814836 1.650389 1.915123 2.359176 1.915927 2.346955 2.887742 2.148338 3.535330 2.259447 2.132278 2.030791 2.244737 2.918374 2.644230 2.391570 1.818670 2.049576 2.838132 2.716152 2.592263 2.410399 2.506240 2.484277 2.447881 2.569831 2.612723 2.615710 2.419473 2.984915 2.723707 2.807569 2.771458 2.721334 2.722084 2.799820 2.938158 2.828285 2.818047 2.700792 3.016288 2.848293 2.976678 2.868699 2.838058 2.685664 2.826382 2.679692 2.800686 2.793914 3.487680 2.826143 3.839327 3.547227 3.970746 3.440945 5.115878 5.180704 57.409329 57.410712 57.395445 57.406824 57.405817 57.400248 57.406215 57.392317 57.396181 57.392089 57.381883 80.081429 80.076221 80.061963 80.069913 105.846264 105.843103 7.888510254571D+02 PT1771.200S 2018-02-15T05:03:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C H H H H H H H H -0.209891 -0.164033 -0.208157 -0.287108 -0.063039 -0.451675 0.105222 0.100393 0.407472 -0.271540 0.156261 -0.338683 -0.391488 0.029671 -0.220860 -0.203444 -0.242617 0.336163 0.298778 0.292651 0.258687 0.352668 0.240490 0.235453 0.238627 0.00000 -14.00189 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85916 0.97511 0.85845 1.13203 1.20540 1.03385 0.29441 0.37917 0.37951 1.13253 0.85917 0.97756 0.84579 1.29927 1.04758 1.02796 0.41942 0.23214 0.37777 1.15919 0.83098 0.82561 0.75448 1.00732 0.85978 1.19429 0.12492 0.05294 0.40584 1.15917 0.83117 0.83870 0.69937 1.01197 0.89275 1.18444 0.10693 0.10282 0.42357 1.15966 0.83038 0.87419 0.76122 1.03042 0.98067 0.94812 0.17041 0.02375 0.31819 1.15925 0.83104 0.83387 0.73697 0.98895 0.97133 1.13719 0.22282 0.07774 0.47275 1.17433 0.81406 0.77319 0.25978 0.83549 0.92440 0.81741 0.05747 -0.00673 0.19561 1.17419 0.81401 0.74788 0.44985 0.91585 0.88674 0.86674 -0.06430 -0.13292 0.25871 1.17436 0.81411 0.76535 0.30170 0.79411 0.95031 0.84136 -0.09474 -0.18087 0.18602 1.17436 0.81411 0.76255 0.54678 0.80818 0.99854 0.78684 0.04058 0.13220 0.19044 1.17450 0.81404 0.78807 0.20155 0.90293 0.84319 0.75601 0.10419 0.10089 0.16385 1.17436 0.81406 0.75495 0.56823 0.96042 0.90749 0.75585 0.08337 0.10247 0.21900 1.17432 0.81413 0.74616 0.54140 0.91288 0.91670 0.80420 0.07246 0.17319 0.25679 1.17452 0.81426 0.79381 0.20459 0.84828 0.85994 0.77602 0.24857 0.06530 0.17505 1.17442 0.81411 0.75700 0.54205 0.91179 0.94307 0.74699 -0.03357 0.12977 0.23324 1.17442 0.81414 0.75664 0.52673 0.92012 0.92397 0.75835 0.06306 0.03476 0.23196 1.17441 0.81417 0.75605 0.53564 0.94055 0.90465 0.75950 0.13172 -0.00463 0.23175 0.48543 0.17334 0.50427 0.19671 0.50087 0.16333 0.51715 0.26671 0.48322 0.16019 0.51405 0.24632 0.51508 0.25071 0.51458 0.24727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C H H H H H H H H -0.249623 -0.219183 -0.215354 -0.250890 -0.096997 -0.431911 0.155002 0.083247 0.448292 -0.254578 0.150787 -0.340185 -0.412229 0.039672 -0.218858 -0.204154 -0.243801 0.341229 0.299017 0.335806 0.216134 0.356585 0.239633 0.234206 0.238153 0.00000 2.75549128e+00 2.58206469e+00 -4.30534553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0038 6.5630 -1.0943 9.6604 -100.9181 -96.2422 -100.1133 1.4673 0.6623 0.1814 -1.8269 2.8490 -1.0221 1.4673 0.6623 0.1814 130.9916 93.7838 -1.4035 60.0063 -37.0943 5.8293 -16.0596 0.1022 -14.7233 2.2812 -4249.4509 -1323.8412 -121.5706 189.0167 37.5482 -142.5761 20.1464 10.8165 19.0210 -988.8394 -795.1905 -247.3832 27.8506 13.4997 3.5228 0 -792.4274976 5.718E-9 9.696E-5 -1.3582397,2.1181591,-0.7599194,1.0909003,0.4924167,0.1348458 C01 [X(C11H8N4O2)] 2.7554913 2.5820647 -0.4305346 @ 0.000081434 -0.000049612 -0.000019890 -0.000004162 -0.000136797 0.000159164 0.000023975 0.000112236 -0.000034467 -0.000016584 -0.000153072 -0.000292887 0.000070168 -0.000191483 0.000089504 -0.000131984 -0.000108031 0.000073996 -0.000010467 -0.000004046 0.000118795 -0.000238362 0.000111364 -0.000040513 0.000044366 0.000010828 0.000044040 0.000063654 0.000150237 0.000177381 0.000139809 -0.000053172 0.000052611 -0.000007435 0.000099231 -0.000023643 0.000085611 -0.000037025 0.000021157 -0.000022612 0.000293401 -0.000370844 -0.000008632 -0.000021940 0.000001743 -0.000018273 -0.000016058 -0.000007328 -0.000040486 0.000038080 0.000005874 0.000002116 0.000044019 0.000089570 -0.000038158 -0.000039955 -0.000068338 0.000014909 -0.000032462 0.000027946 -0.000006205 -0.000035894 0.000000815 0.000024037 0.000012657 0.000011969 0.000012984 0.000016963 -0.000007190 -0.000004700 -0.000013237 -0.000011887 -0.000015002 0.000003766 0.000002422 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,10,9,8,7,11,14,4,5,6,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:25O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s1s6s8;s9;s9;s2s5s6;s12;s13;s15s16;s4;s10;s12;s13;s6;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000253359 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:17,15,16,12,13,10,9,8,7,11,14,4,5,6,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:25O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s1s6s8;s9;s9;s2s5s6;s12;s13;s15s16;s4;s10;s12;s13;s6;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26851.inp" -scrdir="/scratch/" chk=000253359-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 000253359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 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 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 0.000100 0.024828 0.008156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.948381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.7919178546 186 440 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,10,9,8,7,11,14,4,5,6,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:25O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s1s6s8;s9;s9;s2s5s6;s12;s13;s15s16;s4;s10;s12;s13;s6;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680948 0.000000 4.728647 4.774162 0.000000 4.447463 5.767469 1.411505 0.000000 4.259025 2.354161 2.437630 3.563454 0.000000 2.354996 2.328603 4.056509 4.516935 2.449068 0.000000 3.707152 3.501882 1.411072 2.273625 1.332779 2.663916 0.000000 2.437725 4.098724 2.291032 2.240622 2.505293 2.365292 1.450444 0.000000 6.133620 5.421815 1.428755 2.476005 3.123430 5.214567 2.586105 3.701234 0.000000 3.158253 5.447863 2.282447 1.377632 3.596797 3.730342 2.299848 1.388160 3.633532 0.000000 1.265491 3.668963 3.673629 3.689641 2.994521 1.409954 2.512007 1.466717 5.031627 2.617339 0.000000 6.781310 4.993489 2.456701 3.749031 3.000388 5.398682 3.077005 4.450550 1.419225 4.729160 5.572139 0.000000 7.093199 6.805900 2.469360 2.888662 4.501420 6.465720 3.815083 4.684722 1.419835 4.239129 6.103066 2.465895 0.000000 3.724789 1.258202 3.669701 4.555473 1.407979 1.451953 2.320419 2.844712 4.516038 4.189683 2.580305 4.368700 5.874446 0.000000 8.186597 6.126011 3.739646 4.903026 4.332893 6.764976 4.480163 5.839466 2.436583 6.013512 6.978370 1.409603 2.823741 5.653372 0.000000 8.448049 7.666530 3.753552 4.292307 5.475480 7.639914 5.015978 6.022482 2.444955 5.644047 7.409278 2.836304 1.410942 6.877410 2.441411 0.000000 8.937368 7.383483 4.255112 5.132855 5.416571 7.777628 5.292935 6.516030 2.826658 6.406953 7.794899 2.458858 2.451832 6.793525 1.414311 1.413218 0.000000 5.310243 6.707850 2.101402 1.018776 4.448401 5.508525 3.209910 3.215131 2.693189 2.160244 4.642852 4.053174 2.635502 5.515332 5.008633 3.965402 4.985225 0.000000 3.215002 6.340967 3.310988 2.155398 4.638386 4.404234 3.368585 2.250073 4.590980 1.087587 3.100007 5.759672 5.001420 5.091350 7.002864 6.403351 7.288221 2.592443 0.000000 6.339471 4.004499 2.666768 4.063251 2.255730 4.685110 2.751103 4.189213 2.173203 4.774101 5.089043 1.093163 3.448150 3.513036 2.192755 3.928927 3.458077 4.568290 5.848529 0.000000 6.960784 7.360106 2.733467 2.595338 5.026902 6.693046 4.107985 4.664611 2.203359 3.931048 6.113014 3.467315 1.096195 6.321403 3.918126 2.163120 3.433845 2.101469 4.503497 4.362907 0.000000 2.570920 2.478313 5.081959 5.507103 3.341337 1.025651 3.686552 3.308082 6.222428 4.627966 2.084688 6.332575 7.484318 2.095619 7.672774 8.643105 8.734573 6.495212 5.184494 5.550177 7.710775 0.000000 8.814252 6.188848 4.615565 5.864478 4.734903 7.175598 5.142640 6.560442 3.425296 6.889420 7.572295 2.162086 3.918672 5.930451 1.094997 3.436049 2.179876 6.034025 7.912395 2.514766 5.012757 8.009365 0.000000 9.240756 8.722638 4.634287 4.938029 6.507159 8.595585 5.956720 6.846732 3.435004 6.306980 8.266760 3.931341 2.168496 7.901779 3.437087 1.095147 2.180291 4.443372 6.948370 5.023768 2.474153 9.606483 4.346192 0.000000 10.026646 8.278367 5.349772 6.202393 6.419744 8.813496 6.369153 7.608486 3.921370 7.491830 8.875727 3.449160 3.443151 7.772779 2.182894 2.179884 1.094715 5.996841 8.355963 4.364316 4.333271 9.753649 2.516942 2.514796 0.000000 C11H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:17,15,16,12,13,10,9,8,7,11,14,4,5,6,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:25O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s1s6s8;s9;s9;s2s5s6;s12;s13;s15s16;s4;s10;s12;s13;s6;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9936888 0.3000920 0.2317097 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= 7021 NPrTT= 36966 LenC2= 6322 LenP2D= 21484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.79D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -792.013549411763 -789.702128354373 2.311421057391 -791.335520176995 -1.633391822623 -792.356391312545 -1.020871135550 -792.358648973783 -0.002257661237 -792.354763150644 0.003885823138 -792.424355790121 -0.069592639476 -792.427096603235 -0.002740813115 -792.427409154070 -0.000312550835 -792.427439418188 -0.000030264118 -792.427441974297 -0.000002556108 -792.427485019354 -0.000043045057 -792.427484654775 0.000000364578 -792.427485279621 -0.000000624846 -792.427485320962 -0.000000041341 -792.427485359993 -0.000000039032 -792.427485362148 -0.000000002154 -792.427485362214 -0.000000000067 -792.427485362228 -0.000000000013 -792.427485362231 -0.000000000003 -792.427485362 20 7.888510812231e+02 -4.067491045062e+03 1.376420560622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 7.08D+02 1.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 2.20D+02 3.33D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 1.27D+00 1.47D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 1.56D-03 5.77D-03. 68 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 6.65D-07 8.18D-05. 17 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 3.34D-11 5.01D-07. 2 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 5.65D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.713 6.718 181.675 -1.445 -3.063 60.287 469.833 48.492 464.294 -3.916 -8.758 92.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.600S 2018-02-15T05:09:08.000+01:00 -18.74888 -18.73496 -14.13158 -14.13122 -14.04240 -14.00188 -10.02719 -10.02527 -10.01469 -10.00311 -9.99027 -9.94968 -9.94361 -9.93646 -9.92992 -9.92906 -9.92588 -1.03422 -0.96914 -0.95012 -0.88234 -0.85547 -0.82951 -0.79323 -0.77079 -0.70887 -0.70537 -0.65310 -0.62230 -0.61504 -0.57373 -0.56526 -0.54410 -0.52722 -0.49723 -0.49654 -0.46610 -0.46393 -0.45706 -0.42866 -0.42371 -0.41489 -0.40395 -0.40025 -0.36819 -0.36570 -0.35529 -0.35161 -0.34532 -0.33181 -0.31806 -0.29915 -0.25421 -0.24247 -0.23733 -0.23535 -0.23029 -0.20728 -0.20566 -0.10844 -0.06830 -0.06515 -0.03610 -0.01180 -0.00633 0.03219 0.06344 0.07491 0.07926 0.08530 0.08810 0.10597 0.11044 0.12013 0.12526 0.13915 0.14327 0.15841 0.17270 0.18785 0.19154 0.19421 0.19788 0.21348 0.22398 0.23518 0.24948 0.25093 0.25758 0.26855 0.27150 0.27875 0.29036 0.30149 0.30644 0.31072 0.31440 0.31933 0.33504 0.33730 0.34541 0.34641 0.35607 0.35728 0.36504 0.37093 0.38222 0.38998 0.40431 0.40604 0.41215 0.43733 0.43975 0.45225 0.45837 0.46791 0.47765 0.48594 0.50476 0.51486 0.54539 0.55434 0.55874 0.57471 0.59304 0.60246 0.60593 0.61035 0.63429 0.64898 0.68125 0.69575 0.70173 0.73062 0.73601 0.73823 0.78467 0.79106 0.79543 0.80255 0.83463 0.86696 0.87732 0.88877 0.90689 0.91924 0.92036 0.92861 0.94538 0.96711 0.97351 1.02894 1.03350 1.05085 1.06425 1.08926 1.11927 1.14488 1.15391 1.23647 1.26499 1.31977 1.34865 1.39029 1.42629 1.46972 1.49962 1.66474 1.70002 22.24287 22.31300 22.42431 22.52182 22.52960 22.53737 22.54789 22.60477 22.65219 22.67497 22.74597 31.36077 31.45320 31.46170 31.55165 41.54587 41.55404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C H H H H H H H H -0.249615 -0.219174 -0.215355 -0.250882 -0.096966 -0.431899 0.154982 0.083264 0.448360 -0.254541 0.150750 -0.340194 -0.412244 0.039600 -0.218873 -0.204151 -0.243792 0.341225 0.298999 0.335811 0.216129 0.356580 0.239635 0.234203 0.238148 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N C C C C C C C C C C C -0.249615 -0.219174 -0.215355 0.090343 -0.096966 -0.075319 0.154982 0.083264 0.448360 0.044458 0.150750 -0.004383 -0.196115 0.039600 0.020762 0.030052 -0.005644 0.00000 -2.79001964e+00 -2.56128831e+00 -3.17491924e-01 2.49712589e+02 6.71848264e+00 1.81674657e+02 -1.44529852e+00 -3.06310323e+00 6.02865493e+01 -11.4793 -6.2133 0.0004 0.0006 0.0007 4.4010 38.4179 49.9011 102.8184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4039 49.8620 102.8165 127.8613 163.0639 185.6716 244.2122 275.2519 279.8430 322.1713 353.4427 369.6741 405.0277 423.4236 470.0217 498.3826 545.7513 547.9049 609.8130 627.2113 642.7382 665.8440 687.8201 692.5662 710.5698 746.1600 760.8779 780.2506 819.0677 834.3558 855.5090 915.8532 921.6850 957.9517 976.0503 983.7990 1006.6489 1026.4150 1061.9642 1072.9300 1095.5538 1128.3731 1177.7968 1183.5481 1203.1359 1241.6175 1290.4893 1337.5890 1340.6346 1343.4542 1373.5938 1382.0394 1445.7008 1457.1532 1493.2588 1531.2876 1591.9751 1602.4852 1615.4297 1634.2847 1645.3481 3126.3829 3141.9561 3152.8437 3165.7585 3175.2665 3241.7902 3517.5211 3594.5873 4.0705 7.6082 6.2366 7.3351 8.9132 5.8025 5.1376 8.9612 7.4734 6.7942 7.1124 1.3701 2.9092 6.8563 8.3135 3.4079 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