Gaussian 09 GINC-KIMIK2019 CBGUSER 000200624 EM64L-G09RevD.01 4-Nov-2017 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 252.0928191999999 0 1 AuxInfo=1/0/N:15,14,12,11,10,9,16,13,17,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22FFFFFFO1NC3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;s8;s9;s9;s10;s1s2s3s10;s11;s12s14;s7s8;s4s5s6s16;s11;s12;s8;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15719.inp" -scrdir="/scratch/" chk=000200624.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 000200624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 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 R22 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 16 13 13 13 17 17 17 16 9 16 20 10 11 12 13 14 18 15 19 15 21 22 17 1.3425 1.3475 1.3455 1.3384 1.3394 1.3338 1.2051 1.4374 1.3974 1.0248 1.4165 1.4081 1.4067 1.4999 1.3926 1.0963 1.3933 1.0939 1.3994 1.0925 1.09 1.5649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 8 8 10 9 9 12 9 9 14 10 10 15 1 1 1 2 2 3 11 11 15 12 12 14 7 7 8 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 20 20 10 11 11 12 13 13 14 18 18 15 19 19 2 3 10 3 10 10 15 21 21 14 22 22 8 17 17 5 6 16 6 16 16 123.7757 117.1963 119.0066 120.4761 119.5664 119.9467 118.6524 122.9511 118.393 120.189 120.3137 119.4952 121.1006 120.2872 118.612 103.1535 103.0412 116.1453 103.6579 114.2665 114.9332 120.2736 119.6558 120.0703 119.813 120.0357 120.1509 126.2343 119.7156 114.0484 104.9926 105.2559 114.6736 105.1781 114.4716 111.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 20 20 9 9 20 20 8 8 11 11 8 8 10 10 9 9 13 13 9 9 9 12 12 12 9 9 18 18 10 10 19 19 11 11 21 21 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 11 10 11 7 17 7 17 12 13 12 13 14 18 14 18 15 19 15 19 1 2 3 1 2 3 15 21 15 21 14 22 14 22 12 22 12 22 4 5 6 4 5 6 -154.7717 26.427 23.5261 -155.2752 -2.0904 178.3728 179.6407 0.1039 -176.959 3.73 1.8377 -177.4733 177.7307 -2.7897 -1.077 178.4026 -1.2806 178.8861 178.0622 -1.7711 171.3174 -68.7248 50.9587 -7.9953 111.9625 -128.354 -0.2854 179.9281 -179.7693 0.4443 -0.0587 -179.8088 179.7774 0.0272 0.8575 -179.3927 -179.357 0.3929 119.5827 -118.9598 0.1893 -60.8475 60.6101 179.7592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 6328 NPrTT= 33783 LenC2= 5584 LenP2D= 18891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.68D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00423 0.00816 0.01455 0.01496 0.01766 0.01912 0.02062 0.02086 0.02096 0.02136 0.02142 0.02149 0.02170 0.03540 0.09739 0.10225 0.10963 0.11316 0.15343 0.15955 0.15988 0.16003 0.16009 0.21821 0.22471 0.22593 0.23467 0.23848 0.24642 0.24742 0.25011 0.25185 0.25477 0.27033 0.27291 0.29840 0.33396 0.34048 0.34432 0.34528 0.34819 0.35362 0.38148 0.39379 0.41161 0.41615 0.43302 0.43681 0.45365 0.45912 0.46065 0.47240 0.48353 0.51852 0.54884 0.56729 0.57021 0.58606 1.00154 RFO step: Lambda=-4.68139890D-07. 1 2 3 0.00158795 0.00000177 0.00000000 0.00000161 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64770 2.72023 2.69611 2.64949 2.69718 2.64925 2.37441 2.69083 2.61056 1.94161 2.70623 2.68141 2.66958 2.83581 2.66382 2.06114 2.66230 2.06621 2.66822 2.06901 2.06690 2.94600 2.21267 2.04689 2.02317 2.08428 2.12373 2.07513 2.09675 2.11827 2.06727 2.09623 2.08182 2.10512 2.10446 2.07819 2.10053 1.85304 1.85905 1.98564 1.81997 1.96408 1.96957 2.11169 2.07590 2.09560 2.08198 2.09449 2.10671 2.24164 2.07418 1.96737 1.86741 1.88154 1.93827 1.86643 1.96807 1.93784 -3.00113 0.15077 0.17425 -2.95703 0.00222 -3.13782 3.11042 -0.02962 -3.11554 0.07242 0.01604 -3.07919 3.11965 -0.02742 -0.01168 3.12443 -0.00678 3.13841 3.08978 -0.04820 -3.01229 -0.90374 1.15016 0.17491 2.28345 -1.94583 -0.00196 -3.13935 -3.13800 0.00779 -0.00693 3.14026 3.13101 -0.00498 0.01138 -3.13585 -3.13446 0.00149 1.06003 -3.12742 -1.03324 -2.08295 0.01279 2.10697 0.00001 0.00026 -0.00008 -0.00013 0.00003 0.00032 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00012 0.00007 0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 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 -0.00004 0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00009 0.00010 -0.00017 -0.00027 -0.00015 0.00016 -0.00006 0.00006 0.00004 0.00000 -0.00010 0.00002 0.00006 0.00033 0.00002 0.00000 0.00002 0.00002 0.00010 0.00000 0.00001 0.00056 -0.00005 -0.00005 0.00009 -0.00005 0.00002 0.00002 0.00001 0.00017 -0.00017 0.00002 -0.00010 0.00008 0.00000 0.00002 -0.00001 0.00012 0.00016 -0.00017 0.00010 -0.00011 -0.00006 -0.00005 0.00001 0.00004 0.00000 -0.00003 0.00004 -0.00005 0.00027 -0.00023 0.00009 0.00002 -0.00001 0.00011 -0.00002 -0.00017 0.00057 0.00068 0.00063 0.00074 -0.00033 -0.00097 -0.00039 -0.00103 0.00010 0.00002 -0.00001 -0.00008 -0.00007 0.00003 0.00004 0.00014 -0.00002 -0.00002 0.00006 0.00006 0.00047 0.00041 0.00042 0.00039 0.00034 0.00034 -0.00004 -0.00001 -0.00015 -0.00011 0.00001 -0.00006 0.00001 -0.00006 0.00002 0.00009 -0.00002 0.00005 0.00129 0.00138 0.00138 0.00186 0.00195 0.00195 -0.00005 0.00074 -0.00010 -0.00039 0.00011 0.00072 0.00001 0.00003 -0.00005 0.00001 0.00002 0.00008 0.00005 -0.00017 -0.00005 -0.00001 -0.00002 -0.00004 -0.00009 0.00000 0.00000 -0.00022 0.00012 -0.00020 0.00006 0.00003 0.00007 -0.00010 0.00005 0.00006 -0.00014 0.00003 0.00002 -0.00005 -0.00001 0.00004 -0.00002 -0.00037 0.00001 0.00021 -0.00009 -0.00006 0.00024 0.00005 0.00000 -0.00005 -0.00001 0.00004 -0.00003 0.00024 -0.00047 0.00023 0.00020 -0.00008 0.00029 -0.00039 0.00024 -0.00028 0.00073 0.00029 0.00146 0.00101 0.00004 -0.00018 -0.00068 -0.00090 -0.00059 0.00020 -0.00016 0.00064 0.00055 0.00029 0.00010 -0.00015 0.00011 0.00015 -0.00066 -0.00062 0.00171 0.00134 0.00134 0.00249 0.00212 0.00212 0.00001 -0.00004 0.00026 0.00021 0.00000 0.00013 -0.00003 0.00010 -0.00006 -0.00019 -0.00001 -0.00014 0.00000 0.00062 0.00009 0.00020 0.00082 0.00029 -0.00014 0.00084 -0.00027 -0.00066 -0.00003 0.00087 -0.00005 0.00009 -0.00001 0.00000 -0.00008 0.00010 0.00011 0.00016 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00034 0.00007 -0.00024 0.00015 -0.00002 0.00010 -0.00008 0.00006 0.00023 -0.00031 0.00005 -0.00008 0.00003 -0.00002 0.00005 -0.00003 -0.00025 0.00017 0.00004 0.00000 -0.00017 0.00019 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00019 -0.00019 0.00000 0.00029 -0.00006 0.00028 -0.00028 0.00021 -0.00045 0.00130 0.00097 0.00209 0.00175 -0.00029 -0.00115 -0.00107 -0.00193 -0.00050 0.00023 -0.00017 0.00055 0.00048 0.00033 0.00014 -0.00001 0.00009 0.00013 -0.00060 -0.00056 0.00218 0.00175 0.00176 0.00288 0.00245 0.00247 -0.00003 -0.00005 0.00012 0.00011 0.00002 0.00007 -0.00002 0.00004 -0.00005 -0.00010 -0.00003 -0.00009 0.00128 0.00200 0.00147 0.00206 0.00277 0.00224 2.64756 2.72107 2.69584 2.64883 2.69715 2.65012 2.37436 2.69092 2.61055 1.94161 2.70615 2.68150 2.66969 2.83597 2.66380 2.06112 2.66230 2.06619 2.66823 2.06900 2.06691 2.94633 2.21274 2.04665 2.02332 2.08426 2.12383 2.07505 2.09681 2.11850 2.06695 2.09629 2.08174 2.10515 2.10445 2.07824 2.10049 1.85280 1.85923 1.98568 1.81997 1.96391 1.96976 2.11169 2.07590 2.09559 2.08197 2.09449 2.10671 2.24183 2.07399 1.96737 1.86770 1.88149 1.93855 1.86614 1.96828 1.93739 -2.99983 0.15174 0.17634 -2.95528 0.00193 -3.13898 3.10935 -0.03156 -3.11603 0.07265 0.01587 -3.07864 3.12012 -0.02709 -0.01154 3.12443 -0.00669 3.13854 3.08919 -0.04876 -3.01011 -0.90199 1.15192 0.17778 2.28590 -1.94336 -0.00200 -3.13940 -3.13789 0.00790 -0.00691 3.14033 3.13099 -0.00495 0.01134 -3.13595 -3.13449 0.00140 1.06131 -3.12542 -1.03177 -2.08089 0.01556 2.10921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000050 0.005537 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.108083e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 16 13 13 13 17 17 17 16 9 16 20 10 11 12 13 14 18 15 19 15 21 22 17 1.4011 1.4395 1.4267 1.402 1.4273 1.4019 1.2565 1.4239 1.3815 1.0275 1.4321 1.4189 1.4127 1.5006 1.4096 1.0907 1.4088 1.0934 1.412 1.0949 1.0938 1.559 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 9 9 16 8 8 10 9 9 12 9 9 14 10 10 15 1 1 1 2 2 3 11 11 15 12 12 14 7 7 8 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 20 20 10 11 11 12 13 13 14 18 18 15 19 19 2 3 10 3 10 10 15 21 21 14 22 22 8 17 17 5 6 16 6 16 16 126.7767 117.2782 115.9192 119.4203 121.681 118.8961 120.1349 121.3678 118.4456 120.1052 119.2795 120.6146 120.5768 119.0714 120.3514 106.1716 106.5157 113.7688 104.2763 112.5335 112.8482 120.9907 118.9401 120.0688 119.2886 120.0052 120.7053 128.4362 118.8418 112.7219 106.9946 107.8044 111.0544 106.9384 112.7621 111.0301 -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 = 0.0001|-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 = 0.0001|-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 16 16 20 20 9 9 20 20 8 8 11 11 8 8 10 10 9 9 13 13 9 9 9 12 12 12 9 9 18 18 10 10 19 19 11 11 21 21 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 10 11 10 11 7 17 7 17 12 13 12 13 14 18 14 18 15 19 15 19 1 2 3 1 2 3 15 21 15 21 14 22 14 22 12 22 12 22 4 5 6 4 5 -171.9523 8.6385 9.9838 -169.4255 0.1272 -179.7841 178.2141 -1.6972 -178.507 4.1495 0.9188 -176.4247 178.7428 -1.5709 -0.6695 179.0168 -0.3887 179.8178 177.0316 -2.7619 -172.5915 -51.7807 65.8992 10.0214 130.8322 -111.4879 -0.1124 -179.8715 -179.7944 0.4464 -0.3971 179.9238 179.3937 -0.2854 0.6522 -179.6709 -179.5914 0.0855 60.7351 -179.188 -59.2005 -119.3442 0.7327 -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|-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 0 252.0928191999999 AuxInfo=1/0/N:15,14,12,11,10,9,16,13,17,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22FFFFFFO1NC3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;s8;s9;s9;s10;s1s2s3s10;s11;s12s14;s7s8;s4s5s6s16;s11;s12;s8;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.107503 0.000000 2.104310 2.117202 0.000000 6.115703 4.884283 4.132662 0.000000 6.697674 5.000357 5.098699 2.124297 0.000000 7.631977 6.349473 5.789062 2.123594 2.123255 0.000000 6.335941 5.476114 4.880909 3.351924 3.346618 2.655690 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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0.56046 0.93434 0.94303 0.74700 0.11782 0.06485 0.22640 1.17462 0.81375 0.82214 0.25687 0.72031 0.94196 0.72196 0.10891 0.11274 0.08445 1.17440 0.81407 0.75886 0.53633 0.92224 0.95657 0.73566 -0.03638 0.14393 0.22762 1.17437 0.81413 0.75569 0.52058 0.94738 0.92136 0.75852 0.11465 -0.01006 0.23244 1.17440 0.81419 0.79309 0.23408 0.87532 0.86830 0.79431 0.12771 0.06559 0.13823 1.17463 0.81377 0.82505 0.27487 0.88021 0.77847 0.72059 0.12340 0.08835 0.07443 0.50462 0.19920 0.51163 0.22065 0.48611 0.15558 0.51506 0.23855 0.51605 0.23626 -3.7520 2.1457 -1.2519 4.4999 -96.1457 -95.3476 -98.3369 -10.0739 -2.2610 -1.5311 0.4643 1.2625 -1.7268 -10.0739 -2.2610 -1.5311 -64.5253 21.7862 -7.4378 -9.5170 13.3484 -7.9949 9.2337 -7.6475 -9.8653 -4.8321 -3273.2848 -1326.5328 -242.2007 -67.9486 -62.4289 -66.1588 -26.6706 -49.1025 -20.3394 -785.6548 -622.0713 -295.2622 -16.1623 -32.4682 16.3923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.0928191999999 AuxInfo=1/0/N:15,14,12,11,10,9,16,13,17,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22FFFFFFO1NC3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;s8;s9;s9;s10;s1s2s3s10;s11;s12s14;s7s8;s4s5s6s16;s11;s12;s8;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271266 0.000000 2.266088 2.262860 0.000000 7.169248 5.453792 5.311531 0.000000 5.642224 3.605804 4.151043 2.274351 0.000000 7.324036 5.264394 6.016769 2.265642 2.273424 0.000000 6.579588 5.185908 5.281658 2.938999 3.636495 2.927091 0.000000 4.295113 2.835328 3.133778 3.422033 2.645160 3.431746 2.375965 0.000000 3.761588 3.013069 3.122690 4.716433 4.037549 4.723243 3.019086 1.423925 0.000000 2.431025 2.445340 2.439288 5.755993 4.719500 5.836449 4.428885 2.466115 1.432075 0.000000 4.883361 4.373387 4.407233 5.321560 5.085939 5.242583 2.909216 2.482580 1.418939 2.455213 0.000000 2.747403 3.591238 3.450701 7.052454 6.124397 7.108967 5.403404 3.759053 2.465325 1.412683 2.827103 0.000000 1.401103 1.439482 1.426720 5.805457 4.384152 5.997014 5.219215 2.914372 2.557352 1.500646 3.842626 2.503430 0.000000 5.030275 5.089238 5.021260 6.700139 6.404234 6.630564 4.253489 3.764174 2.450918 2.818253 1.409635 2.434077 4.317266 0.000000 4.154654 4.785209 4.646919 7.466614 6.854137 7.456798 5.342220 4.271952 2.848429 2.450574 2.455681 1.408830 3.807610 1.411963 0.000000 5.666585 4.080348 4.303490 2.442651 2.487825 2.442193 1.256482 1.381451 2.508255 3.773915 3.002962 4.967505 4.276139 4.409921 5.232108 0.000000 6.337437 4.437411 4.790917 1.402049 1.427288 1.401920 2.428765 2.449990 3.833030 4.882371 4.535905 6.206890 4.970542 5.935742 6.658441 1.558954 0.000000 5.865717 5.080771 5.154520 4.929676 5.064126 4.782912 2.174932 2.712886 2.171830 3.443117 1.090707 3.917784 4.723635 2.177771 3.444704 2.691549 4.232738 0.000000 2.339824 3.833720 3.632560 7.885485 6.795134 7.977459 6.438438 4.629999 3.450431 2.166157 3.920437 1.093392 2.684079 3.429865 2.176476 5.911908 7.046298 5.011101 0.000000 3.867582 2.082353 2.660570 3.501264 2.097142 3.499179 3.234409 1.027453 2.103391 2.626252 3.380773 4.029121 2.509664 4.547964 4.816596 2.050585 2.486628 3.721329 4.722042 0.000000 6.094794 6.157592 6.079735 7.323662 7.245897 7.211047 4.659342 4.642310 3.435966 3.913094 2.163209 3.428883 5.411957 1.094872 2.177502 5.068119 6.622478 2.494979 4.339836 5.502951 0.000000 4.770627 5.701080 5.518943 8.540526 7.941475 8.526071 6.349594 5.365627 3.942176 3.439894 3.447801 2.173076 4.675511 2.183367 1.093754 6.307595 7.747934 4.350609 2.508295 5.892103 2.519043 0.000000 0.6923193 0.3057715 0.2312852 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= 177 177 177 177 177 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 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= 6328 NPrTT= 33783 LenC2= 5582 LenP2D= 18835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.78D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1073.50553098635 -1073.29566360992 0.209867376433 -1073.74247985391 -0.446816243991 -1073.78693135847 -0.044451504557 -1073.84871626233 -0.061784903864 -1073.85173839890 -0.003022136568 -1073.85209292595 -0.000354527053 -1073.85215124992 -0.000058323968 -1073.85215668188 -0.000005431958 -1073.85209280656 0.000063875314 -1073.85209297279 -0.000000166227 -1073.85209295826 0.000000014533 -1073.85209309235 -0.000000134095 -1073.85209311263 -0.000000020278 -1073.85209311314 -0.000000000512 -1073.85209311316 -0.000000000015 -1073.85209311314 0.000000000022 -1073.85209311 17 1.070709294497e+03 -5.113335939272e+03 1.679180928541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47616266e+00 8.44168957e-01 -4.92517254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.068120192 -0.010690953 0.011046935 0.030797347 -0.015519253 -0.070678548 0.049712290 -0.010662995 0.054776970 -0.018110964 -0.059444887 0.039579933 -0.000929965 -0.011323082 -0.073648390 0.043416278 0.043038557 0.025076275 0.008070526 0.066090492 0.030316135 -0.000186644 -0.000747000 0.000761657 0.016081256 -0.006745968 -0.001330222 -0.006458699 0.001477962 0.000891142 0.011540319 0.008496272 -0.001031037 -0.008596510 -0.009674665 -0.000330844 -0.006663681 0.033243727 0.003345282 -0.003823801 0.009540785 0.000711396 -0.009164565 0.007421062 0.000163963 -0.010661963 -0.062086412 -0.028914641 -0.024349887 0.023268386 0.007229596 -0.003689786 -0.004019196 -0.000421060 0.001575442 -0.002809762 0.000707888 0.002026950 -0.000886800 0.001847674 0.000349895 0.001442727 -0.000170605 -0.002813645 0.000591002 0.000070502 0.073648390 0.026264726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.89401209078 -1073.89416003001 -0.000147939236 -1073.89415673244 0.000003297570 -1073.89416127370 -0.000004541261 -1073.89418107518 -0.000019801475 -1073.89418011193 0.000000963251 -1073.89418150427 -0.000001392340 -1073.89418152054 -0.000000016278 -1073.89418159829 -0.000000077746 -1073.89418159874 -0.000000000452 -1073.89418159877 -0.000000000031 -1073.89418159880 -0.000000000030 -1073.89418160 12 1.069279247222e+03 -5.083308563886e+03 1.665143449293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 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0.44396 0.49248 0.35456 1.13104 0.86123 1.03111 0.91272 1.38666 1.13538 1.38441 0.49248 0.34446 0.49085 1.13105 0.86122 1.03392 0.91105 1.26957 1.38064 1.25552 0.40834 0.47572 0.40700 1.13256 0.85910 0.98090 0.86259 1.30885 1.04286 1.01405 0.41392 0.22154 0.35525 1.15911 0.83113 0.82236 0.75818 0.96540 1.03148 1.13120 0.09958 0.23381 0.43771 1.17438 0.81397 0.76442 0.32675 0.82032 0.93499 0.81543 -0.11954 -0.14063 0.18992 1.17422 0.81400 0.74699 0.43207 0.93364 0.84822 0.86562 -0.06167 -0.09781 0.24583 1.17435 0.81406 0.75423 0.55270 0.96455 0.90175 0.76084 0.09626 0.06848 0.22608 1.17439 0.81403 0.75527 0.56922 0.92850 0.93885 0.74371 0.10944 0.07085 0.22338 1.17489 0.81365 0.81085 0.38341 0.68391 0.90823 0.69020 0.09992 0.10528 0.08297 1.17444 0.81408 0.75943 0.54679 0.91387 0.95122 0.73214 -0.03995 0.13861 0.22675 1.17439 0.81415 0.75550 0.53315 0.94347 0.91077 0.75749 0.11360 -0.00091 0.23140 1.17444 0.81424 0.79265 0.23827 0.86432 0.86542 0.78790 0.10884 0.05217 0.15680 1.17491 0.81373 0.82057 0.35246 0.83386 0.74883 0.69383 0.10623 0.08592 0.07098 0.50444 0.18357 0.51103 0.21900 0.47826 0.13242 0.51357 0.24184 0.51357 0.23922 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 F F F F F F O N C C C C C C C C C H H H H H -0.144453 -0.179964 -0.156550 -0.134069 -0.170348 -0.134033 -0.191631 -0.469947 0.420004 0.098894 -0.313290 -0.327629 0.246696 -0.217380 -0.233006 0.144944 0.298677 0.311992 0.269969 0.389326 0.244585 0.247214 0.00000 -1.73624659e+00 8.19062781e-01 -2.24040363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4131 2.0818 -0.5695 4.9126 -95.6494 -96.2445 -98.7145 -10.7007 -1.6123 -0.9362 1.2201 0.6249 -1.8450 -10.7007 -1.6123 -0.9362 -72.1277 19.9449 -1.8904 -16.3265 9.8636 -5.1032 7.9710 -6.7732 0.7033 -3.6422 -3221.8911 -1345.9072 -263.9658 -45.3877 -83.4342 -42.6507 -58.2677 -82.1481 -63.7522 -781.7788 -626.6404 -299.3805 -26.5164 -40.6039 24.9927 0 -1073.8941816 5.847E-9 9.87E-5 0.9071022,0.4646339,-1.3717361,-7.9556974,-1.1987318,-0.6960221 C01 [X(C9H5F6N1O1)] -1.7362466 0.8190628 -0.2240404 @ -0.000004293 -0.000006104 -0.000041024 0.000153137 -0.000070914 -0.000196982 -0.000039945 0.000024615 -0.000083416 -0.000056160 0.000008545 -0.000121146 0.000027022 -0.000035204 -0.000053104 0.000200783 0.000087957 -0.000231156 0.000074405 -0.000053360 0.000008534 0.000014000 -0.000019900 0.000071693 -0.000009636 -0.000050475 -0.000019004 0.000043458 0.000038940 -0.000030425 -0.000028572 0.000046439 0.000001932 -0.000033930 -0.000011013 0.000015958 -0.000158565 0.000081749 0.000316244 0.000008272 -0.000018745 0.000009750 0.000030883 0.000020702 0.000007017 -0.000081855 0.000029661 -0.000089570 -0.000167163 -0.000125435 0.000466066 0.000007939 -0.000004682 0.000004512 0.000006350 0.000025649 -0.000003690 -0.000003418 0.000010035 -0.000052039 0.000009192 0.000003807 0.000009386 0.000008096 0.000017732 0.000010461 252.0928191999999 AuxInfo=1/0/N:15,14,12,11,10,9,16,13,17,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22FFFFFFO1NC3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;s8;s9;s9;s10;s1s2s3s10;s11;s12s14;s7s8;s4s5s6s16;s11;s12;s8;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000200624 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H5F6NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.0928191999999 0 1 AuxInfo=1/0/N:15,14,12,11,10,9,16,13,17,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22FFFFFFO1NC3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;s8;s9;s9;s10;s1s2s3s10;s11;s12s14;s7s8;s4s5s6s16;s11;s12;s8;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19122.inp" -scrdir="/scratch/" chk=000200624-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 000200624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 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| 0.000449 0.000099 0.139491 0.036772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.723787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.9917048961 180 428 180 64 64 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 0 252.0928191999999 AuxInfo=1/0/N:15,14,12,11,10,9,16,13,17,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22FFFFFFO1NC3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;s8;s9;s9;s10;s1s2s3s10;s11;s12s14;s7s8;s4s5s6s16;s11;s12;s8;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271267 0.000000 2.266088 2.262861 0.000000 7.169248 5.453791 5.311530 0.000000 5.642225 3.605804 4.151043 2.274351 0.000000 7.324036 5.264394 6.016769 2.265642 2.273423 0.000000 6.579587 5.185907 5.281658 2.938999 3.636494 2.927090 0.000000 4.295114 2.835328 3.133779 3.422032 2.645160 3.431746 2.375964 0.000000 3.761588 3.013069 3.122691 4.716433 4.037549 4.723243 3.019085 1.423925 0.000000 2.431025 2.445341 2.439289 5.755993 4.719501 5.836449 4.428885 2.466116 1.432075 0.000000 4.883361 4.373387 4.407233 5.321560 5.085938 5.242584 2.909216 2.482579 1.418938 2.455212 0.000000 2.747403 3.591238 3.450701 7.052454 6.124397 7.108968 5.403404 3.759053 2.465325 1.412683 2.827102 0.000000 1.401103 1.439482 1.426721 5.805457 4.384153 5.997014 5.219214 2.914373 2.557352 1.500646 3.842625 2.503430 0.000000 5.030275 5.089239 5.021261 6.700139 6.404235 6.630564 4.253489 3.764175 2.450918 2.818253 1.409635 2.434077 4.317266 0.000000 4.154654 4.785209 4.646919 7.466614 6.854138 7.456798 5.342220 4.271952 2.848429 2.450573 2.455681 1.408830 3.807610 1.411964 0.000000 5.666584 4.080347 4.303489 2.442651 2.487825 2.442193 1.256482 1.381450 2.508254 3.773915 3.002962 4.967505 4.276139 4.409921 5.232107 0.000000 6.337437 4.437410 4.790917 1.402049 1.427287 1.401921 2.428765 2.449989 3.833030 4.882371 4.535905 6.206889 4.970541 5.935742 6.658441 1.558953 0.000000 5.865717 5.080771 5.154521 4.929676 5.064126 4.782912 2.174932 2.712886 2.171830 3.443117 1.090708 3.917785 4.723635 2.177771 3.444704 2.691548 4.232738 0.000000 2.339823 3.833720 3.632561 7.885485 6.795135 7.977460 6.438439 4.629999 3.450432 2.166157 3.920437 1.093392 2.684079 3.429866 2.176477 5.911908 7.046298 5.011102 0.000000 3.867581 2.082353 2.660570 3.501265 2.097143 3.499180 3.234409 1.027454 2.103391 2.626252 3.380772 4.029121 2.509664 4.547964 4.816596 2.050584 2.486628 3.721329 4.722042 0.000000 6.094794 6.157592 6.079736 7.323661 7.245897 7.211047 4.659342 4.642310 3.435966 3.913094 2.163209 3.428883 5.411958 1.094872 2.177502 5.068119 6.622478 2.494979 4.339837 5.502951 0.000000 4.770626 5.701080 5.518943 8.540526 7.941475 8.526072 6.349594 5.365628 3.942176 3.439893 3.447801 2.173076 4.675511 2.183367 1.093754 6.307595 7.747934 4.350610 2.508295 5.892103 2.519044 0.000000 C9H5F6NO 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 0 252.0928191999999 AuxInfo=1/0/N:15,14,12,11,10,9,16,13,17,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22FFFFFFO1NC3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;s8;s9;s9;s10;s1s2s3s10;s11;s12s14;s7s8;s4s5s6s16;s11;s12;s8;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6923193 0.3057715 0.2312852 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= 6328 NPrTT= 33783 LenC2= 5582 LenP2D= 18835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.78D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 177 177 177 177 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1073.52034563989 -1073.13169144494 0.388654194943 -1073.73553543753 -0.603843992586 -1073.80649613125 -0.070960693718 -1073.88804860515 -0.081552473903 -1073.89324848962 -0.005199884468 -1073.89410904331 -0.000860553693 -1073.89417639422 -0.000067350910 -1073.89418570872 -0.000009314501 -1073.89414337294 0.000042335777 -1073.89414336436 0.000000008588 -1073.89414359143 -0.000000227079 -1073.89414371163 -0.000000120197 -1073.89414375304 -0.000000041413 -1073.89414375534 -0.000000002295 -1073.89414375544 -0.000000000099 -1073.89414375542 0.000000000021 -1073.89414376 17 1.069279445988e+03 -5.083309013801e+03 1.665143719162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 16290 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661816. 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= 16290 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= 1.08D-14 1.45D-09 XBig12= 3.65D+02 1.54D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.45D-09 XBig12= 9.01D+01 2.28D+00. 66 vectors produced by pass 2 Test12= 1.08D-14 1.45D-09 XBig12= 3.86D-01 7.72D-02. 66 vectors produced by pass 3 Test12= 1.08D-14 1.45D-09 XBig12= 5.03D-04 2.45D-03. 62 vectors produced by pass 4 Test12= 1.08D-14 1.45D-09 XBig12= 1.36D-07 5.51D-05. 17 vectors produced by pass 5 Test12= 1.08D-14 1.45D-09 XBig12= 1.63D-11 3.92D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.45D-09 XBig12= 2.69D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.58D-15 Solved reduced A of dimension 346 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.914 -4.204 121.311 2.108 1.074 57.617 296.623 13.938 252.172 6.964 6.462 96.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.400S Sat Nov 4 23:31:40 2017 -24.33472 -24.33397 -24.32951 -24.32925 -24.32836 -24.32316 -18.79792 -14.09622 -10.17926 -10.17908 -10.06724 -10.01017 -9.97570 -9.95550 -9.94924 -9.94542 -9.94387 -1.21796 -1.21325 -1.14147 -1.14103 -1.14021 -1.12980 -1.01231 -0.92173 -0.82777 -0.75517 -0.73969 -0.69520 -0.66445 -0.62869 -0.60608 -0.57889 -0.56105 -0.54793 -0.54338 -0.53928 -0.53811 -0.53334 -0.50325 -0.45664 -0.44825 -0.43494 -0.43187 -0.41754 -0.41611 -0.41350 -0.41199 -0.41075 -0.39366 -0.39186 -0.38792 -0.38246 -0.38010 -0.37804 -0.36926 -0.36865 -0.36549 -0.35933 -0.34985 -0.31738 -0.27546 -0.26248 -0.24727 -0.11748 -0.09302 -0.05877 -0.00411 -0.00013 0.01708 0.01937 0.02267 0.06140 0.06615 0.08486 0.09307 0.10030 0.11087 0.12429 0.13874 0.15407 0.16386 0.17710 0.19641 0.21387 0.21835 0.22358 0.24283 0.25132 0.25507 0.26409 0.27476 0.27718 0.29313 0.30299 0.30841 0.33062 0.33522 0.33736 0.34336 0.35405 0.36075 0.37361 0.38022 0.38529 0.40435 0.41539 0.42468 0.43463 0.46060 0.48244 0.48627 0.53797 0.55322 0.55922 0.58021 0.59718 0.62438 0.64584 0.65945 0.69816 0.71760 0.73268 0.73608 0.74018 0.76149 0.77460 0.78766 0.82002 0.84707 0.85981 0.87804 0.88619 0.89801 0.91738 0.93732 0.94109 0.96267 0.96663 0.98352 0.99198 1.00742 1.05159 1.05741 1.07805 1.07891 1.10585 1.12676 1.15705 1.17042 1.18960 1.24680 1.28992 1.33630 1.37784 1.44594 1.65766 1.74233 1.76191 1.81906 1.86519 2.12376 2.18207 22.17941 22.26325 22.38431 22.42340 22.52198 22.53824 22.62528 22.64307 22.73550 31.45128 41.49762 52.86947 52.87712 52.89392 52.92504 53.01927 53.04158 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 F F F F F F O N C C C C C C C C C H H H H H -0.144463 -0.179969 -0.156557 -0.134068 -0.170368 -0.134044 -0.191623 -0.470039 0.420319 0.098934 -0.313473 -0.327741 0.246737 -0.217456 -0.232965 0.144931 0.298718 0.312033 0.269963 0.389328 0.244610 0.247192 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 F F F F F F O N C C C C C C C C C -0.144463 -0.179969 -0.156557 -0.134068 -0.170368 -0.134044 -0.191623 -0.080710 0.420319 0.098934 -0.001440 -0.057777 0.246737 0.027153 0.014227 0.144931 0.298718 0.00000 -1.74716960e+00 7.96459729e-01 -2.19641594e-01 1.57913565e+02 -4.20427557e+00 1.21311370e+02 2.10767548e+00 1.07410656e+00 5.76166830e+01 -9.6203 -5.7190 0.0003 0.0009 0.0013 1.8506 16.7298 31.8748 40.4857 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 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 16.5148 31.8662 40.4524 81.5666 82.8631 118.3800 179.1159 203.4701 216.2315 263.4086 274.7023 297.4439 335.7268 339.2665 380.1155 412.2777 427.8324 440.5150 499.5365 513.6971 523.6745 564.5569 577.6779 605.9190 646.4350 698.5659 701.7635 727.7400 748.6287 779.1672 820.4934 855.0844 897.8770 950.8253 973.9520 982.5893 1007.4705 1017.8128 1029.5394 1040.1682 1060.2754 1080.0058 1139.0772 1186.7343 1217.9244 1250.5392 1281.5328 1312.5827 1381.7805 1445.6501 1478.8732 1545.0144 1601.5677 1620.3365 1652.2002 3150.0076 3166.2895 3183.3807 3201.2566 3466.9461 16.8839 15.1181 14.6574 5.8122 10.9458 6.1875 12.3744 8.0230 8.3268 12.6887 9.6074 14.8726 7.1948 6.3993 14.5324 9.9411 6.4929 15.5214 14.1728 4.0377 10.0750 4.5231 8.9010 10.6928 12.2918 4.1653 8.6779 1.7913 3.1392 1.2842 6.9363 7.2039 1.4003 5.4954 1.6583 5.4173 1.3362 9.3710 6.6906 11.8056 2.4625 7.1426 2.0091 1.0642 4.9439 2.3074 2.6245 1.8467 10.4669 2.5525 2.4606 2.1887 4.5308 4.7140 6.4297 1.0876 1.0921 1.0981 1.0956 1.0774 0.0027 0.0090 0.0141 0.0228 0.0443 0.0511 0.2339 0.1957 0.2294 0.5187 0.4271 0.7753 0.4778 0.4340 1.2371 0.9956 0.7002 1.7746 2.0837 0.6278 1.6279 0.8494 1.7501 2.3130 3.0263 1.1976 2.5180 0.5590 1.0366 0.4594 2.7512 3.1034 0.6651 2.9272 0.9268 3.0816 0.7991 5.7197 4.1783 7.5257 1.6310 4.9086 1.5359 0.8830 4.3207 2.1261 2.5396 1.8745 11.7746 3.1429 3.1707 3.0782 6.8472 7.2920 10.3410 6.3585 6.4507 6.5562 6.6153 7.6300 0.2340 1.4286 1.0577 1.7227 0.8727 0.4680 4.7296 5.5235 4.4368 0.8191 0.2931 3.4259 5.2002 6.7687 4.1401 1.2217 0.9794 5.8496 6.1402 12.1199 3.8909 0.2593 19.8665 14.7595 9.3420 0.5263 3.4992 18.0196 0.9451 131.4326 16.3768 45.4089 3.2170 197.9840 18.7819 111.6248 0.0895 259.8468 43.8371 278.9353 17.9742 290.4190 23.3405 3.2304 57.7744 132.9682 174.4113 37.9860 25.8826 68.6365 21.3869 169.7304 145.0961 56.6848 210.3715 3.5040 6.0831 5.7103 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