Gaussian 09 GINC-KIMIK2066 CBGUSER 000146842 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.07300000000001 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/E:(1,2)/CRV:6.2,9.1/rA:22O1NNN2CCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;s2;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20599.inp" -scrdir="/scratch/" chk=000146842.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 4 5 7 8 4 6 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 1.2369 1.4625 1.4625 1.4624 1.3207 1.4588 1.4697 1.5259 1.0984 1.0981 1.0995 1.0962 1.0938 1.0961 1.0972 1.0959 1.0962 1.0959 1.0973 1.0965 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 6 1 2 2 2 6 6 10 3 3 3 5 5 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 8 6 9 9 3 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 110.4546 110.4566 110.4558 114.5013 111.5149 109.8414 111.0617 110.1638 110.5266 109.4627 110.8972 108.6421 107.0704 110.1547 110.5455 109.0687 107.0654 113.6418 106.2786 112.0905 112.616 110.2938 109.3922 104.6104 107.4353 110.624 112.201 110.6162 108.3604 106.4696 108.3632 112.1594 110.6081 111.3034 108.3401 108.1877 105.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 9 4 4 4 9 9 9 4 4 4 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 10 11 6 10 11 14 15 16 14 15 16 17 18 19 17 18 19 1 1 5 12 13 5 12 13 20 21 22 20 21 22 3 12 13 3 12 13 3 12 13 -61.124 61.7798 179.4743 176.3801 -60.7161 56.9784 73.7922 -50.0748 -170.0828 -163.7114 72.4216 -47.5864 -176.8129 62.0486 -59.0878 60.6919 -60.4466 178.4169 144.5037 -90.0031 -82.087 159.7879 43.2825 151.5481 33.423 -83.0824 -66.2262 172.7011 55.1434 61.8097 -59.2631 -176.8208 179.2505 -60.5024 56.5282 56.5641 176.8113 -66.1581 -60.85 59.3972 176.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3103 LenP2D= 10991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.43D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00198 0.00241 0.00441 0.00855 0.00867 0.01203 0.02245 0.03855 0.04489 0.04607 0.05665 0.05696 0.07066 0.07074 0.07267 0.07409 0.07514 0.07547 0.09233 0.09793 0.12348 0.12954 0.14509 0.15453 0.15724 0.15931 0.15999 0.16015 0.16036 0.16084 0.16259 0.17728 0.18560 0.21057 0.23362 0.25213 0.25355 0.30292 0.31629 0.32793 0.33820 0.33970 0.34014 0.34044 0.34084 0.34122 0.34137 0.34154 0.34168 0.34318 0.34410 0.34670 0.36421 0.36600 0.36829 0.38721 0.39096 0.50459 0.82400 RFO step: Lambda=-9.69191222D-09. 1 2 0.00079172 0.00000067 0.00000064 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.43869 2.79368 2.79450 2.79394 2.61401 2.77977 2.78592 2.92905 2.11677 2.09185 2.08976 2.08407 2.08490 2.11537 2.08659 2.08748 2.11501 2.08743 2.08046 2.09015 2.08590 1.97679 1.96117 1.95095 2.02053 2.11818 2.14375 1.98838 1.94543 1.96812 1.88055 1.89909 1.89820 1.86975 1.96178 1.92240 1.84887 1.89484 1.93886 1.89608 1.93204 1.97195 1.90787 1.88606 1.87578 1.88718 1.91084 1.98117 1.91615 1.88267 1.88371 1.88662 1.89996 1.94330 1.90481 1.91697 1.92679 1.87207 -1.23642 0.90569 2.96540 2.81530 -1.32578 0.73394 1.04156 -1.07644 3.10453 -3.00486 1.16033 -0.94188 -3.05017 1.12834 -0.98521 0.98795 -1.11672 3.05291 3.09031 -0.01162 -1.85798 2.30983 0.26247 1.24331 -0.87206 -2.91941 -2.89346 1.27392 -0.78936 0.29063 -1.82517 2.39473 -3.02098 -0.88990 1.19396 1.08103 -3.07108 -0.98722 -0.95013 1.18094 -3.01838 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00008 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00012 0.00006 -0.00009 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00013 0.00006 -0.00003 -0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00005 0.00064 0.00064 0.00065 0.00053 0.00053 0.00053 -0.00217 -0.00218 -0.00218 -0.00205 -0.00206 -0.00206 0.00019 0.00017 0.00018 0.00018 0.00016 0.00017 0.00021 0.00018 0.00020 -0.00006 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00007 0.00008 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00005 0.00003 -0.00010 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00006 0.00000 -0.00001 -0.00007 0.00006 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00023 -0.00024 -0.00024 -0.00022 -0.00022 -0.00022 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00011 0.00017 -0.00001 -0.00010 -0.00009 -0.00007 -0.00016 -0.00015 -0.00013 -0.00012 -0.00024 -0.00006 -0.00006 -0.00017 0.00006 0.00016 0.00018 0.00002 0.00012 0.00014 0.00004 0.00013 0.00015 -0.00003 -0.00002 0.00000 -0.00002 -0.00009 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00005 -0.00019 0.00013 -0.00014 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00009 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00014 0.00006 0.00014 0.00004 -0.00010 0.00000 0.00003 0.00006 0.00003 0.00002 0.00005 0.00002 -0.00030 -0.00030 -0.00031 -0.00028 -0.00028 -0.00029 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00005 0.00012 0.00063 0.00054 0.00056 0.00045 0.00036 0.00038 -0.00230 -0.00230 -0.00242 -0.00211 -0.00212 -0.00224 0.00025 0.00032 0.00036 0.00020 0.00028 0.00031 0.00024 0.00031 0.00035 2.43867 2.79367 2.79450 2.79391 2.61391 2.77978 2.78596 2.92906 2.11677 2.09186 2.08975 2.08406 2.08490 2.11537 2.08659 2.08749 2.11502 2.08743 2.08044 2.09012 2.08590 1.97682 1.96118 1.95093 2.02058 2.11799 2.14388 1.98825 1.94545 1.96815 1.88054 1.89908 1.89821 1.86972 1.96181 1.92242 1.84878 1.89489 1.93883 1.89610 1.93205 1.97195 1.90787 1.88605 1.87578 1.88718 1.91083 1.98117 1.91617 1.88266 1.88371 1.88662 1.89982 1.94336 1.90495 1.91701 1.92669 1.87206 -1.23639 0.90574 2.96543 2.81532 -1.32573 0.73396 1.04125 -1.07674 3.10423 -3.00514 1.16005 -0.94217 -3.05018 1.12836 -0.98521 0.98792 -1.11673 3.05288 3.09027 -0.01150 -1.85735 2.31037 0.26303 1.24377 -0.87170 -2.91903 -2.89576 1.27162 -0.79178 0.28852 -1.82729 2.39249 -3.02072 -0.88957 1.19432 1.08123 -3.07081 -0.98691 -0.94989 1.18126 -3.01803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.004250 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429377e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 4 5 7 8 4 6 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 1.2905 1.4784 1.4788 1.4785 1.3833 1.471 1.4742 1.55 1.1201 1.107 1.1059 1.1028 1.1033 1.1194 1.1042 1.1046 1.1192 1.1046 1.1009 1.1061 1.1038 -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 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 5 5 7 4 4 6 1 2 2 2 6 6 10 3 3 3 5 5 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 8 6 9 9 3 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 113.2618 112.3668 111.7811 115.768 121.3628 122.828 113.926 111.465 112.765 107.7477 108.81 108.7591 107.1286 112.4017 110.1454 105.9326 108.5666 111.0885 108.6372 110.698 112.9845 109.3127 108.063 107.4745 108.1273 109.4828 113.5127 109.7871 107.869 107.9287 108.0952 108.8597 111.3429 109.1378 109.8341 110.3971 107.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 9 4 4 4 9 9 9 4 4 4 6 6 6 2 2 2 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 11 6 10 11 14 15 16 14 15 16 17 18 19 17 18 19 1 1 5 12 13 5 12 13 20 21 22 20 21 22 3 12 13 3 12 13 3 12 -70.8417 51.892 169.9049 161.3049 -75.9614 42.0515 59.6769 -61.6754 177.8767 -172.1658 66.482 -53.9659 -174.762 64.6494 -56.4484 56.6055 -63.9831 174.9191 177.062 -0.666 -106.4547 132.3434 15.0386 71.2366 -49.9654 -167.2701 -165.7832 72.9903 -45.2271 16.6518 -104.5747 137.2079 -173.0891 -50.9874 68.4091 61.9383 -175.9599 -56.5635 -54.4387 67.6631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.07300000000001 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/E:(1,2)/CRV:6.2,9.1/rA:22O1NNN2CCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;s2;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.186830 0.000000 2.109140 3.732915 0.000000 1.236923 4.351794 1.320728 0.000000 3.789070 1.462521 2.447529 3.071597 0.000000 3.347765 2.450669 1.458817 2.338915 1.525878 0.000000 5.532041 1.462470 4.202225 4.532624 2.402649 2.877764 0.000000 6.002464 1.462367 4.849402 5.369754 2.402595 3.754221 2.402541 0.000000 2.917457 4.800010 1.469688 2.308256 3.689513 2.396572 5.220804 6.028468 0.000000 3.392166 2.114749 2.690323 2.832602 1.098445 2.174990 2.677038 2.668429 4.118352 0.000000 3.956822 2.101216 2.689276 3.504911 1.098134 2.146029 3.355628 2.622295 3.811672 1.766537 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-0.00014 -0.00002 -0.00006 0.00438 0.01962 -0.00389 -0.01598 0.09528 -0.00046 0.05904 -0.06898 -0.04863 0.03984 0.04596 0.08322 0.01725 0.02446 0.04154 0.12301 -0.16497 0.03802 0.07751 0.05528 -0.05966 0.01242 -0.07497 0.06704 0.05088 0.02371 -0.00372 0.01561 0.02215 -0.01061 -0.03851 -0.00664 0.01800 0.04978 0.05237 0.00051 -0.05637 0.04843 0.06488 -0.00214 0.08477 -0.01027 0.02347 -0.03237 -0.01039 -0.00715 -0.00604 -0.04507 0.01621 0.01055 0.05133 0.07411 0.07916 -0.06270 0.03870 0.04253 0.03700 -0.09136 -0.03260 0.00792 0.02859 -0.05619 -0.00715 0.00579 0.01911 0.06694 -0.09317 0.00622 0.04157 0.02407 0.13104 -0.07054 -0.10742 0.02970 0.06530 0.13089 0.15821 -0.00348 0.12087 0.22151 -0.15243 0.00448 -0.02303 -0.54998 0.22119 -0.69615 -0.12702 -0.72417 0.14995 0.43391 0.17767 -0.47329 0.38176 -0.31707 0.17906 -0.00267 0.10546 -0.17263 0.01385 0.01252 0.00202 -0.00066 0.00458 0.00986 0.00296 -0.00020 -0.00468 -0.00016 -0.00058 -0.00082 -0.00030 0.00286 0.00040 0.00070 -0.00007 0.00042 0.00814 -0.00247 -0.00339 -0.00216 0.00829 0.00147 0.00131 -0.01902 -0.02010 0.01271 0.01722 0.05287 0.00146 0.00420 0.03259 0.06639 -0.09753 0.01622 0.05284 0.01155 -0.05787 0.01504 -0.08188 0.07342 0.06575 0.01185 -0.02471 0.07049 0.25578 -0.25246 -0.45271 0.16857 -0.13583 0.28230 0.62411 -0.40590 -0.73066 0.33801 0.75173 -0.21537 1.18576 -0.12064 0.13289 -0.64000 -0.25960 -0.49177 0.14459 -0.25906 0.25865 -0.01156 0.00969 1.00806 0.93921 -0.80105 0.35451 0.63665 0.44314 -0.83407 0.17051 0.22174 0.03515 -0.74713 -0.46926 0.14816 0.50117 0.25052 0.37763 -0.72717 -0.30800 0.24658 -0.06877 0.17814 -0.58047 0.09329 0.05101 -0.82650 -1.00206 -0.22281 -0.56167 -0.56805 -0.02824 0.12620 0.11476 0.78868 -0.30864 1.66277 0.34477 1.47306 -0.20853 -1.16254 0.14262 0.58056 -0.30835 0.37476 -0.26993 0.53057 -0.05957 0.12450 -0.08003 -0.10450 -0.02800 -0.00452 -0.03390 0.05356 0.03992 0.00993 0.01204 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13269 0.85891 0.99218 0.90805 0.99095 1.00703 1.31574 0.28672 0.29058 0.41267 1.15938 0.83091 0.83584 0.72103 0.90833 1.16168 0.95248 0.06141 0.34086 0.07483 1.15934 0.83070 0.85382 0.68185 0.94030 0.97015 1.14283 0.09128 0.09935 0.26642 1.16022 0.82976 0.94776 0.85498 0.81324 0.84925 1.10500 0.13610 0.06802 0.20455 1.17431 0.81413 0.73567 0.60763 0.80355 0.90355 0.94354 0.01611 0.14766 0.22102 1.17427 0.81411 0.73642 0.62450 0.78738 0.91909 0.95693 0.02984 0.15104 0.21802 1.17424 0.81432 0.73463 0.68623 0.95239 0.94789 0.80390 0.22801 0.22286 0.08555 1.17425 0.81429 0.73640 0.67287 0.88166 0.88687 0.93049 0.16623 0.16545 0.20501 1.17423 0.81431 0.73576 0.68910 0.90084 0.83634 0.96348 0.19166 0.15609 0.20395 0.51802 0.28379 0.51745 0.24162 0.51328 0.25705 0.51788 0.23178 0.51963 0.24559 0.51657 0.27780 0.51609 0.25940 0.51659 0.25347 0.51768 0.28444 0.51683 0.25148 0.51490 0.25825 0.51335 0.23901 0.51186 0.23093 1.9448 -2.6039 -0.0601 3.2505 -56.6541 -57.1596 -56.2990 11.5746 2.2330 -1.2189 0.0501 -0.4554 0.4052 11.5746 2.2330 -1.2189 -1.9751 0.1267 -4.8916 -5.5069 -15.0843 -0.2856 -0.5146 -0.6894 -1.0270 -3.7738 -1616.3088 -325.4899 -226.1880 34.2185 6.4272 -15.9222 7.7743 -12.0820 1.8939 -363.2929 -317.5825 -89.0274 -5.9913 3.6275 -7.2299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/E:(1,2)/CRV:6.2,9.1/rA:22O1NNN2CCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;s2;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.835049 0.000000 2.242045 3.806330 0.000000 1.290501 4.694713 1.383273 0.000000 4.464878 1.478353 2.510795 3.421757 0.000000 3.570753 2.503001 1.470989 2.417934 1.549988 0.000000 6.249996 1.478786 4.458757 5.008970 2.469639 3.091088 0.000000 6.902153 1.478487 4.927981 5.869893 2.456611 3.806443 2.448527 0.000000 2.675134 4.559691 1.474245 2.491898 3.260507 2.586209 5.524763 5.419108 0.000000 4.270521 2.172976 2.779687 3.297877 1.120149 2.185592 2.722071 2.893755 3.648807 0.000000 4.658946 2.099661 2.715529 3.833715 1.106962 2.175173 3.396555 2.548914 2.927313 1.791781 0.000000 4.279152 2.672945 2.123016 3.223371 2.171843 1.105851 3.383893 3.947521 2.825958 3.092433 2.541914 0.000000 3.683290 2.845845 2.066570 2.401203 2.202006 1.102842 2.870204 4.271272 3.441244 2.511463 3.098546 1.794062 0.000000 5.822398 2.134791 4.127168 4.537203 2.740360 2.763172 1.103281 3.406046 5.341708 3.044280 3.772010 3.011509 2.224878 0.000000 6.283098 2.175466 4.765855 5.097170 2.797713 3.588633 1.119405 2.809193 5.893514 2.581725 3.738615 4.146808 3.271643 1.798935 0.000000 7.320764 2.118028 5.462604 6.069004 3.413704 4.040352 1.104174 2.648016 6.461218 3.752016 4.206041 4.123279 3.834181 1.779900 1.800387 0.000000 7.867750 2.120283 5.834498 6.776691 3.405100 4.589167 2.671155 1.104649 6.360911 3.886393 3.570535 4.569040 4.941273 3.649977 3.142042 2.391099 0.000000 7.031018 2.181490 5.283563 6.057852 2.812264 4.305541 2.796771 1.119216 5.820825 2.809506 2.934764 4.685432 4.682437 3.831441 2.697444 3.081486 1.797669 0.000000 6.941134 2.124112 4.930577 6.029092 2.685305 3.995635 3.402207 1.104621 5.114223 3.265841 2.302895 4.012186 4.696631 4.235267 3.825886 3.644907 1.786528 1.800227 0.000000 3.733968 4.269884 2.105886 3.371807 3.203901 2.655162 5.398920 5.036207 1.100931 3.879062 2.692495 2.501751 3.662123 5.286818 5.934499 6.213035 5.890887 5.605530 4.595824 0.000000 2.859427 4.845357 2.140952 2.913335 3.457061 3.222060 5.877744 5.477725 1.106058 3.611945 2.934708 3.651359 4.083432 5.856817 6.091693 6.842468 6.502704 5.705187 5.098448 1.806028 0.000000 2.481547 5.563905 2.111581 2.698330 4.289662 3.382718 6.438756 6.493605 1.103808 4.638057 4.025505 3.521545 4.067474 6.126818 6.818826 7.376884 7.409297 6.912557 6.191282 1.810389 1.779413 0.000000 3.6635165 0.6659197 0.6062302 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3088 LenP2D= 10886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.86D-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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -436.881393242572 -436.869044894441 0.012348348130 -436.713079546465 0.155965347977 -436.969353859645 -0.256274313180 -436.975048675477 -0.005694815832 -437.019883107077 -0.044834431600 -437.078937146114 -0.059054039037 -437.081529850914 -0.002592704800 -437.082646944410 -0.001117093496 -437.082790358237 -0.000143413827 -437.082805510081 -0.000015151844 -437.082807281025 -0.000001770944 -437.082823776989 -0.000016495964 -437.082823852235 -0.000000075246 -437.082823815882 0.000000036354 -437.082823856900 -0.000000041018 -437.082823859803 -0.000000002903 -437.082823860016 -0.000000000213 -437.082823860029 -0.000000000013 -437.082823860025 0.000000000004 -437.082823860 20 4.359179171270e+02 -1.979469406184e+03 6.266860374003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24068013. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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. 7.65130998e-01 -1.02445110e+00 -2.36422585e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056527294 0.039250675 -0.012008376 0.002449842 -0.005085932 -0.001728617 0.030655697 -0.086637837 -0.059788437 0.025024165 0.052507917 0.071399180 0.000344273 -0.006981736 -0.001478732 0.006943563 -0.001999109 0.004737068 0.012378789 -0.011209016 0.005896435 0.006613937 -0.005595729 -0.008184813 -0.021329857 -0.006859591 -0.023805871 -0.005799804 0.012326230 0.006573952 -0.001084220 -0.000079296 -0.004672442 -0.003078240 -0.002153351 -0.002414528 0.004028375 0.002442634 0.009391217 -0.005808330 -0.003045213 0.001684439 -0.005031994 0.010808170 0.007651992 0.006076834 0.000744203 -0.001362904 0.004757026 -0.002249612 0.002659750 0.000311142 0.013878341 0.004205119 -0.002662116 0.000650233 -0.005585235 0.001437476 -0.003562074 0.008659652 0.003358197 -0.000546468 -0.002223785 -0.003057459 0.003396561 0.000394934 0.086637837 0.020650772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -437.149970927524 -437.150069923390 -0.000098995867 -437.150067673345 0.000002250045 -437.150070347546 -0.000002674201 -437.150116563653 -0.000046216107 -437.150116465909 0.000000097744 -437.150116622148 -0.000000156239 -437.150116610974 0.000000011174 -437.150116633474 -0.000000022500 -437.150116634922 -0.000000001448 -437.150116634953 -0.000000000031 -437.150116634959 -0.000000000005 -437.150116635 12 4.351192696617e+02 -1.953054596012e+03 6.140253210369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24065223. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765119 -14.099629 -14.065814 -14.001610 -9.944977 -9.939253 -9.934160 -9.919465 -9.918256 -1.029197 -0.875758 -0.845315 -0.700378 -0.685723 -0.645250 -0.616752 -0.538352 -0.519413 -0.458704 -0.450405 -0.436896 -0.425185 -0.416661 -0.399117 -0.384716 -0.363539 -0.358084 -0.352578 -0.341642 -0.334503 -0.330944 -0.316254 -0.307919 -0.222990 -0.178136 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1.302725 1.319082 1.241787 1.346441 1.955226 2.053838 2.488537 1.685680 2.493823 1.355610 1.118417 1.589710 1.529690 1.281484 1.109575 1.752191 1.255876 1.122416 1.601517 1.063997 1.261378 1.153988 1.604874 1.140067 1.348659 1.659134 1.390385 2.031211 1.262327 1.893224 1.332348 1.432862 1.658336 1.517223 1.325775 1.267028 2.046700 2.089688 2.067487 1.834024 2.585123 2.452313 2.051767 2.423575 2.151499 2.060580 2.040365 2.276954 2.106179 2.298163 2.233180 2.304778 2.476292 2.469915 2.443396 2.476220 2.929458 2.592934 2.970311 3.041364 2.967262 2.514600 2.882784 2.614360 2.584484 2.648827 2.616617 2.632296 2.647681 2.579457 2.515775 2.752107 3.270977 2.664060 2.714617 3.538386 3.659983 3.756317 4.810603 57.399520 57.389499 57.400204 57.396918 57.385943 80.093305 80.057713 80.072345 105.848649 4.351192696617D+02 PT2054.199S 2017-07-20T13:27:32.000+02:00 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 O N N N C C C C C H H H H H H H H H H H H H -0.195524 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0.27634 0.69056 -0.02964 0.22513 -0.97297 -0.03855 -0.67497 1.83116 0.04766 -0.44124 0.70182 -0.14105 -0.67228 -0.29780 0.05315 -0.19886 -0.15517 0.11721 -0.07379 -0.13827 0.07914 0.00785 -0.00104 0.01462 0.01906 -0.03079 0.01231 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13272 0.85895 0.98638 0.93094 0.93696 1.08210 1.28139 0.22923 0.40823 0.44132 1.15939 0.83097 0.83198 0.72408 0.88822 1.22749 0.89558 0.06404 0.42957 0.03087 1.15942 0.83085 0.84994 0.66234 0.96901 1.07490 0.96643 0.11623 0.29544 0.11961 1.16049 0.82963 0.96018 0.84958 0.87751 0.80544 1.00414 0.04051 0.20661 0.22367 1.17436 0.81422 0.73433 0.61595 0.79623 0.90650 0.92132 0.00769 0.19504 0.16120 1.17432 0.81420 0.73720 0.62334 0.75807 0.93513 0.94548 0.02953 0.18339 0.18281 1.17429 0.81435 0.73369 0.69333 0.93286 0.92444 0.81918 0.21045 0.20845 0.10431 1.17431 0.81434 0.73474 0.68421 0.88621 0.92177 0.86373 0.17509 0.20602 0.15232 1.17423 0.81446 0.73601 0.68771 0.94980 0.93680 0.80984 0.18812 0.21603 0.12118 0.50930 0.28815 0.51679 0.26766 0.50938 0.25842 0.51175 0.23672 0.51543 0.25542 0.50802 0.29762 0.51291 0.26231 0.51294 0.26143 0.50897 0.29724 0.51383 0.26084 0.51030 0.26159 0.50638 0.23898 0.50361 0.22913 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 O N N N C C C C C H H H H H H H H H H H H H -0.288216 -0.082189 -0.044174 0.042235 -0.326830 -0.383458 -0.615351 -0.612727 -0.634178 0.202552 0.215546 0.232204 0.251524 0.229150 0.194360 0.224784 0.225637 0.193790 0.225331 0.228103 0.254647 0.267260 0.00000 1.55566940e+00 -5.05053763e-01 -9.04119158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9541 -1.2837 -2.2980 4.7502 -67.5464 -56.5849 -55.1323 7.5698 7.8494 -0.7988 -7.7919 3.1696 4.6223 7.5698 7.8494 -0.7988 71.1511 28.3771 -33.7281 -6.1526 -5.5076 -31.2528 7.4648 4.8907 -11.4026 2.4652 -2049.0418 -173.6100 -368.1107 27.7774 113.1010 -24.3110 -17.3537 48.5146 -23.8039 -357.3392 -386.5108 -91.6556 -17.5047 16.5188 -9.1293 0 -437.1501166 3.739E-9 1.036E-5 -5.7930649,2.3565351,3.4365298,5.6279598,5.8358639,-0.5939231 C01 [X(C5H13N3O1)] 1.5556694 -0.5050538 -0.9041192 @ 0.000049451 -0.000013011 -0.000005339 -0.000000498 0.000001916 -0.000004634 -0.000001646 -0.000010378 0.000014389 -0.000036313 0.000010001 -0.000016175 0.000007191 -0.000003336 0.000010060 0.000005197 0.000004180 -0.000003435 -0.000000611 0.000001998 0.000000910 -0.000005452 -0.000004300 0.000008426 -0.000022681 0.000023245 -0.000006112 -0.000001725 0.000000856 -0.000006022 0.000004084 -0.000002836 -0.000003117 0.000000322 -0.000001029 0.000004577 -0.000008726 0.000008339 -0.000002041 -0.000001890 0.000008379 0.000001978 -0.000000777 0.000005803 -0.000001237 -0.000001526 0.000001028 0.000005654 0.000001824 -0.000002339 0.000005394 0.000001671 -0.000001048 -0.000000339 0.000003160 -0.000005632 0.000001956 0.000001885 -0.000001356 0.000008504 0.000001666 -0.000014200 -0.000012240 0.000005394 -0.000006279 -0.000001158 118.07300000000001 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/E:(1,2)/CRV:6.2,9.1/rA:22O1NNN2CCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;s2;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146842 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/E:(1,2)/CRV:6.2,9.1/rA:22O1NNN2CCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;s2;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30761.inp" -scrdir="/scratch/" chk=000146842-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 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 (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| 0.000219 0.000047 0.084255 0.026344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.136345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 466.7598787582 116 268 116 36 36 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 22 22 22 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 0 118.07300000000001 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/E:(1,2)/CRV:6.2,9.1/rA:22O1NNN2CCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;s2;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.835049 0.000000 2.242045 3.806331 0.000000 1.290502 4.694713 1.383273 0.000000 4.464878 1.478353 2.510795 3.421757 0.000000 3.570754 2.503001 1.470989 2.417934 1.549988 0.000000 6.249997 1.478786 4.458757 5.008970 2.469639 3.091088 0.000000 6.902153 1.478487 4.927981 5.869893 2.456610 3.806443 2.448526 0.000000 2.675134 4.559691 1.474245 2.491899 3.260506 2.586209 5.524763 5.419107 0.000000 4.270522 2.172976 2.779688 3.297877 1.120149 2.185593 2.722071 2.893754 3.648807 0.000000 4.658946 2.099661 2.715529 3.833715 1.106962 2.175174 3.396555 2.548914 2.927313 1.791781 0.000000 4.279152 2.672946 2.123016 3.223371 2.171843 1.105851 3.383893 3.947521 2.825957 3.092433 2.541914 0.000000 3.683290 2.845845 2.066570 2.401203 2.202006 1.102842 2.870205 4.271273 3.441244 2.511463 3.098546 1.794063 0.000000 5.822398 2.134791 4.127167 4.537202 2.740360 2.763172 1.103282 3.406046 5.341708 3.044280 3.772010 3.011509 2.224877 0.000000 6.283099 2.175466 4.765855 5.097170 2.797713 3.588633 1.119406 2.809193 5.893514 2.581725 3.738615 4.146809 3.271644 1.798935 0.000000 7.320764 2.118028 5.462604 6.069003 3.413703 4.040351 1.104173 2.648015 6.461217 3.752015 4.206041 4.123279 3.834181 1.779900 1.800387 0.000000 7.867750 2.120283 5.834499 6.776690 3.405101 4.589167 2.671155 1.104650 6.360910 3.886393 3.570535 4.569040 4.941273 3.649978 3.142042 2.391098 0.000000 7.031018 2.181489 5.283563 6.057852 2.812263 4.305541 2.796770 1.119215 5.820824 2.809505 2.934764 4.685432 4.682438 3.831441 2.697444 3.081486 1.797669 0.000000 6.941134 2.124112 4.930577 6.029091 2.685305 3.995635 3.402206 1.104621 5.114223 3.265841 2.302895 4.012185 4.696631 4.235267 3.825886 3.644906 1.786529 1.800227 0.000000 3.733967 4.269884 2.105885 3.371807 3.203901 2.655162 5.398920 5.036207 1.100930 3.879062 2.692495 2.501750 3.662123 5.286818 5.934499 6.213034 5.890887 5.605529 4.595824 0.000000 2.859427 4.845356 2.140952 2.913335 3.457061 3.222060 5.877744 5.477725 1.106058 3.611945 2.934708 3.651359 4.083432 5.856816 6.091693 6.842467 6.502704 5.705186 5.098447 1.806027 0.000000 2.481548 5.563906 2.111582 2.698331 4.289662 3.382718 6.438756 6.493604 1.103809 4.638058 4.025505 3.521545 4.067474 6.126818 6.818827 7.376883 7.409297 6.912556 6.191282 1.810388 1.779413 0.000000 C5H13N3O 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 0 118.07300000000001 AuxInfo=1/0/N:7,8,9,5,6,4,2,3,1/E:(1,2)/CRV:6.2,9.1/rA:22O1NNN2CCCCCHHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;s2;s2;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.6635165 0.6659197 0.6062302 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= 3240 NPrTT= 16159 LenC2= 3088 LenP2D= 10886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.86D-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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -436.933285262078 -436.968210484955 -0.034925222877 -436.963577406880 0.004633078075 -436.722062150011 0.241515256869 -436.722057418103 0.000004731909 -436.587639847229 0.134417570874 -436.937732008409 -0.350092161180 -436.813682444467 0.124049563942 -437.146076810063 -0.332394365597 -437.149696186134 -0.003619376071 -437.150115229492 -0.000419043357 -437.150143130327 -0.000027900835 -437.150146600121 -0.000003469794 -437.150146693480 -0.000000093359 -437.150146720899 -0.000000027419 -437.150146721094 -0.000000000194 -437.150146721158 -0.000000000065 -437.150146721160 -0.000000000002 -437.150146721 18 4.351191971072e+02 -1.953054498402e+03 6.140252758156e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24065419. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24062937. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 1.75D+02 9.36D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 2.30D+02 4.94D+00. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 8.91D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 1.45D-04 2.25D-03. 30 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 9.23D-09 1.41D-05. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 4.03D-13 8.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.052 -3.980 77.264 -7.206 1.942 63.245 183.673 -21.859 130.330 -32.616 12.043 110.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT549.200S 2017-07-20T13:30:03.000+02:00 -18.76511 -14.09963 -14.06582 -14.00163 -9.94497 -9.93925 -9.93415 -9.91947 -9.91827 -1.02919 -0.87576 -0.84532 -0.70037 -0.68572 -0.64526 -0.61675 -0.53835 -0.51941 -0.45870 -0.45040 -0.43690 -0.42519 -0.41666 -0.39912 -0.38472 -0.36354 -0.35808 -0.35258 -0.34164 -0.33450 -0.33095 -0.31625 -0.30792 -0.22299 -0.17813 -0.17221 -0.08160 0.05462 0.07546 0.08381 0.09364 0.09587 0.10280 0.11572 0.12242 0.12670 0.13891 0.14880 0.15255 0.16672 0.17690 0.17870 0.18875 0.19421 0.20545 0.21287 0.22337 0.24168 0.24295 0.24960 0.27003 0.29159 0.30410 0.31593 0.33356 0.34401 0.34734 0.35482 0.37802 0.40267 0.42019 0.43898 0.45664 0.47737 0.51905 0.53967 0.59987 0.62323 0.63210 0.66745 0.69961 0.72527 0.75029 0.81816 0.83965 0.87755 0.88221 0.90171 0.92716 0.94829 0.99258 1.01489 1.03684 1.05427 1.07168 1.07352 1.09091 1.12288 1.13473 1.16280 1.18605 1.21603 1.26658 1.34682 1.39468 1.47646 1.62957 22.47071 22.52400 22.55803 22.58510 22.62590 31.30624 31.44581 31.50957 41.49204 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 O N N N C C C C C H H H H H H H H H H H H H -0.288218 -0.082250 -0.044156 0.042236 -0.326650 -0.383535 -0.615419 -0.612688 -0.634193 0.202524 0.215497 0.232222 0.251520 0.229152 0.194389 0.224797 0.225625 0.193788 0.225342 0.228112 0.254650 0.267255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.288218 -0.082250 -0.044156 0.042236 0.091371 0.100207 0.032919 0.032067 0.115824 0.00000 -1.58401418e+00 9.39011399e-01 3.19520988e-01 1.07051772e+02 -3.98015614e+00 7.72637900e+01 -7.20606848e+00 1.94228706e+00 6.32446633e+01 -6.2286 -0.0004 -0.0004 0.0002 7.7606 22.4775 36.8539 54.4134 57.3562 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 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