Gaussian 09 GINC-KIMIK2107 CBGUSER 000118019 EM64L-G09RevD.01 28-Aug-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 223.13900319999988 0 1 AuxInfo=1/0/N:17,16,13,14,11,12,15,7,10,6,8,9,1,5,4,3,2/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:26FOO1N2NCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:;;;;s2;s6;s3s4s6;s2s4s5;s1s7;s7;s10;s11;s12s13;s5;s15;s16;s6;s11;s12;s13;s5;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23397.inp" -scrdir="/scratch/" chk=000118019.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118019 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 5 5 6 6 6 7 7 10 11 11 12 12 13 13 14 15 15 15 16 17 10 6 9 8 8 9 9 15 22 7 8 18 10 11 12 13 19 14 20 14 21 23 16 24 25 17 26 1.3402 1.4305 1.363 1.2239 1.371 1.2907 1.3608 1.4354 1.0164 1.4918 1.5043 1.0945 1.3949 1.3948 1.3949 1.3949 1.0866 1.3949 1.086 1.395 1.0861 1.086 1.4662 1.096 1.0961 1.2007 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 8 9 9 15 2 2 2 7 7 8 6 6 10 3 3 4 2 2 4 1 1 7 7 7 13 10 10 14 11 11 14 12 12 13 5 5 5 16 16 24 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 9 15 22 22 7 8 18 8 18 18 10 11 11 4 6 6 4 5 5 7 12 12 13 19 19 14 20 20 14 21 21 13 23 23 16 24 25 24 25 25 106.305 106.2101 122.5995 118.8667 118.5318 109.509 101.8165 108.6255 112.6115 113.8383 109.7038 120.1435 119.8447 120.0118 126.1955 124.5411 109.2633 116.2497 114.3098 129.4403 120.4351 119.5707 119.9941 119.9954 121.3279 118.6764 119.9983 119.9924 120.0093 119.9997 120.0149 119.9854 120.0007 119.9976 120.0017 110.9323 109.7765 109.855 109.4482 109.3152 107.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 15 16 15 16 16 17 16 17 17 26 17 26 22 23 22 23 -1 -1 -2 -2 180.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9913 179.974 180.0196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 9 6 6 9 9 8 8 15 15 22 22 9 9 9 22 22 22 2 2 8 8 18 18 2 2 7 7 18 18 6 6 11 11 6 6 10 10 1 1 7 7 7 7 19 19 10 10 20 20 11 11 21 21 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 9 9 8 8 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 8 18 4 5 3 6 2 5 2 4 2 4 16 24 25 16 24 25 10 11 10 11 10 11 3 4 3 4 3 4 1 12 1 12 13 19 13 19 14 20 14 20 14 21 14 21 13 23 13 23 12 23 12 23 122.945 3.5484 -112.1736 -2.3513 177.7938 -177.3079 2.654 -0.2468 179.582 -179.1577 1.0108 0.3174 -179.5141 178.1313 -60.7803 57.1575 -1.3454 119.7429 -122.3192 121.6957 -58.3 -125.7908 54.2136 -0.1061 179.8983 176.083 -3.8797 58.9068 -121.056 -68.9868 111.0504 0.0211 -179.9696 -179.9832 0.026 179.976 0.1689 -0.0196 -179.8267 179.9962 0.0025 -0.013 179.9933 0.0003 -179.9454 179.8125 -0.1332 -0.0064 179.9935 179.9874 -0.0127 0.0127 -179.9872 179.9585 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6390 LenP2D= 21386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.53D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00907 0.01080 0.01613 0.01630 0.01708 0.02111 0.02155 0.02156 0.02156 0.02160 0.02160 0.02166 0.02171 0.02193 0.02282 0.02738 0.03496 0.04133 0.04702 0.06266 0.06850 0.07573 0.08122 0.08174 0.09294 0.15103 0.15698 0.15936 0.16001 0.16022 0.16033 0.16077 0.16152 0.17689 0.19257 0.21991 0.22173 0.22386 0.22673 0.22840 0.24300 0.25016 0.25216 0.27106 0.28482 0.31607 0.33354 0.34114 0.34132 0.34429 0.35197 0.35263 0.35285 0.35328 0.35957 0.37477 0.37923 0.42164 0.42424 0.43573 0.44303 0.44995 0.46528 0.46651 0.47698 0.48780 0.49735 0.54314 0.62400 0.93284 1.05166 RFO step: Lambda=-6.92376930D-09. 1 2 0.00059272 0.00000016 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.66948 2.87380 2.65493 2.36231 2.68113 2.52622 2.55452 2.80086 1.92896 2.84587 2.97287 2.08280 2.66763 2.67976 2.65058 2.66551 2.07071 2.66961 2.06649 2.67457 2.06821 2.06899 2.77899 2.09119 2.09157 2.32725 2.03199 1.81532 1.85811 2.10654 2.08333 2.09326 1.92570 1.78883 1.84504 2.01651 1.94122 1.93319 2.10563 2.13559 2.04197 2.22069 2.16856 1.89393 2.06858 2.02220 2.19240 2.06602 2.05964 2.15752 2.11129 2.07906 2.09275 2.06135 2.09281 2.12903 2.09658 2.09234 2.09421 2.09760 2.08643 2.09913 1.93765 1.90583 1.90653 1.92810 1.92788 1.85590 3.16044 3.14655 3.14293 3.13672 2.15985 0.00308 -2.02279 -0.00144 3.13825 -3.13810 0.00321 -0.00117 -3.14066 -3.12586 0.01368 0.00427 -3.13938 -3.13678 -1.00676 1.01621 0.01635 2.14636 -2.11386 1.70550 -1.43371 -2.55938 0.58459 -0.33627 2.80770 3.13738 -0.00394 1.04262 -2.09869 -1.18451 1.95736 0.00934 -3.13191 -3.13451 0.00743 3.12693 -0.02852 -0.01236 3.11537 -3.13993 0.00276 0.00132 -3.13918 0.00874 3.13913 -3.11888 0.01151 -0.00536 -3.13988 3.13512 0.00059 0.00045 3.13492 -3.12993 0.00454 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00000 -0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00011 -0.00005 -0.00002 -0.00004 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00005 0.00007 0.00001 0.00006 0.00000 0.00004 0.00002 0.00004 0.00005 0.00004 0.00005 0.00051 0.00052 0.00051 0.00052 0.00047 0.00048 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00006 -0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00005 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00009 -0.00010 -0.00008 -0.00014 0.00010 0.00000 -0.00003 0.00001 -0.00007 0.00004 0.00010 -0.00001 0.00005 -0.00005 0.00050 0.00049 0.00051 0.00054 0.00054 0.00055 0.00008 0.00005 0.00008 0.00005 0.00005 0.00001 0.00008 0.00004 0.00009 0.00005 0.00017 0.00013 -0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00009 -0.00015 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00009 -0.00007 -0.00007 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00015 -0.00009 -0.00018 0.00012 -0.00003 0.00000 0.00001 -0.00009 0.00009 0.00017 0.00000 0.00011 -0.00006 0.00053 0.00052 0.00055 0.00059 0.00057 0.00060 0.00060 0.00057 0.00059 0.00057 0.00052 0.00049 0.00006 0.00005 0.00008 0.00007 0.00020 0.00019 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 2.66957 2.87366 2.65496 2.36232 2.68112 2.52616 2.55452 2.80086 1.92896 2.84594 2.97286 2.08280 2.66759 2.67978 2.65059 2.66550 2.07070 2.66960 2.06649 2.67460 2.06821 2.06899 2.77900 2.09119 2.09157 2.32726 2.03199 1.81533 1.85812 2.10655 2.08332 2.09326 1.92570 1.78886 1.84513 2.01644 1.94115 1.93322 2.10565 2.13557 2.04196 2.22068 2.16860 1.89390 2.06856 2.02218 2.19244 2.06602 2.05961 2.15755 2.11127 2.07909 2.09275 2.06133 2.09281 2.12905 2.09660 2.09233 2.09420 2.09759 2.08645 2.09913 1.93765 1.90580 1.90658 1.92810 1.92784 1.85592 3.16045 3.14654 3.14295 3.13673 2.15969 0.00299 -2.02297 -0.00132 3.13821 -3.13809 0.00322 -0.00126 -3.14057 -3.12569 0.01368 0.00438 -3.13944 -3.13624 -1.00625 1.01675 0.01694 2.14693 -2.11325 1.70609 -1.43314 -2.55879 0.58516 -0.33575 2.80820 3.13744 -0.00388 1.04270 -2.09863 -1.18431 1.95755 0.00931 -3.13194 -3.13452 0.00742 3.12697 -0.02849 -0.01235 3.11537 -3.13992 0.00276 0.00132 -3.13918 0.00872 3.13912 -3.11889 0.01151 -0.00536 -3.13989 3.13512 0.00059 0.00046 3.13494 -3.12992 0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001983 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.751409e-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 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 5 5 6 6 6 7 7 10 11 11 12 12 13 13 14 15 15 15 16 17 10 6 9 8 8 9 9 15 22 7 8 18 10 11 12 13 19 14 20 14 21 23 16 24 25 17 26 1.4126 1.5208 1.4049 1.2501 1.4188 1.3368 1.3518 1.4821 1.0208 1.506 1.5732 1.1022 1.4116 1.4181 1.4026 1.4105 1.0958 1.4127 1.0935 1.4153 1.0944 1.0949 1.4706 1.1066 1.1068 1.2315 1.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 6 8 9 9 15 2 2 2 7 7 8 6 6 10 3 3 4 2 2 4 1 1 7 7 7 13 10 10 14 11 11 14 12 12 13 5 5 5 16 16 24 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 9 15 22 22 7 8 18 8 18 18 10 11 11 4 6 6 4 5 5 7 12 12 13 19 19 14 20 20 14 21 21 13 23 23 16 24 25 24 25 25 104.01 106.462 120.696 119.3659 119.9349 110.3344 102.4922 105.7129 115.5373 111.2238 110.7636 120.6435 122.3602 116.9962 127.2363 124.2493 108.5144 118.5209 115.8636 125.6154 118.3744 118.0088 123.6168 120.968 119.1215 119.9058 118.1064 119.9093 121.9842 120.1252 119.8822 119.9895 120.1837 119.5435 120.2715 111.0194 109.1961 109.2364 110.472 110.4591 106.3355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 15 16 15 16 17 16 17 26 17 22 23 22 -1 -1 -2 181.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2843 180.0764 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 9 6 6 9 9 8 8 15 15 22 22 9 9 9 22 22 22 2 2 8 8 18 18 2 2 7 7 18 18 6 6 11 11 6 6 10 10 1 1 7 7 7 7 19 19 10 10 20 20 11 11 21 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 9 9 8 8 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 8 18 4 5 3 6 2 5 2 4 2 4 16 24 25 16 24 25 10 11 10 11 10 11 3 4 3 4 3 4 1 12 1 12 13 19 13 19 14 20 14 20 14 21 14 21 13 23 13 23 12 23 12 123.75 0.1767 -115.8975 -0.0826 179.8083 -179.7997 0.1837 -0.0673 -179.9465 -179.0985 0.7835 0.2446 -179.8734 -179.7241 -57.6833 58.2243 0.9366 122.9773 -121.115 97.7178 -82.1458 -146.6419 33.4946 -19.2669 160.8696 179.7585 -0.2256 59.7377 -120.2463 -67.8675 112.1484 0.5351 -179.4452 -179.5943 0.4254 179.1602 -1.6341 -0.7081 178.4977 -179.9045 0.1579 0.0759 -179.8617 0.5007 179.859 -178.6988 0.6594 -0.3072 -179.9022 179.6291 0.0341 0.0259 179.6179 -179.3316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.13900319999988 AuxInfo=1/0/N:17,16,13,14,11,12,15,7,10,6,8,9,1,5,4,3,2/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:26FOO1N2NCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:;;;;s2;s6;s3s4s6;s2s4s5;s1s7;s7;s10;s11;s12s13;s5;s15;s16;s6;s11;s12;s13;s5;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.855280 0.000000 4.221091 3.463961 0.000000 5.124522 2.253859 2.315057 0.000000 6.133297 2.288350 4.621435 2.397740 0.000000 2.826185 1.430454 2.418372 2.345941 3.497155 0.000000 2.374046 2.386849 3.026842 3.436933 4.472998 1.491825 0.000000 3.984850 2.278234 1.223885 1.371037 3.470686 1.504282 2.492799 0.000000 5.000617 1.363004 3.313582 1.290709 1.360769 2.235788 3.321399 2.129245 0.000000 1.340231 3.480122 3.894158 4.703384 5.708865 2.502271 1.394925 3.608248 4.579738 0.000000 3.642327 2.943195 3.496342 3.655178 4.544139 2.498411 1.394806 3.011419 3.562139 2.416121 0.000000 2.363727 4.635786 4.922728 5.829313 6.768728 3.783454 2.416001 4.762531 5.707359 1.394915 2.789910 0.000000 4.130067 4.247537 4.614347 5.021823 5.820103 3.780860 2.415886 4.327837 4.928332 2.789861 1.394883 2.416152 0.000000 3.635611 4.945252 5.224694 5.960661 6.815922 4.281503 2.789681 5.053436 5.850738 2.416052 2.416104 1.394925 1.394998 0.000000 7.432920 3.643232 5.269185 2.961744 1.435377 4.687595 5.692336 4.280771 2.452884 6.989573 5.625592 8.034328 6.880641 7.987174 0.000000 8.504323 4.659007 6.705342 4.390576 2.390355 5.880819 6.822786 5.668021 3.684607 8.073958 6.711230 9.072843 7.884680 8.989217 1.466196 0.000000 9.464202 5.643440 7.890522 5.575954 3.452994 6.938875 7.834627 6.830002 4.794547 9.045674 7.697264 10.006581 8.806557 9.899345 2.666867 1.200678 0.000000 2.406160 2.060178 2.814954 3.017229 4.088806 1.094544 2.177944 2.138026 2.913526 2.642652 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29707 -18.82808 -18.74383 -14.06404 -13.99928 -10.04982 -9.99962 -9.99926 -9.98329 -9.98011 -9.93740 -9.93469 -9.92727 -9.92278 -9.92201 -9.92056 -9.91613 -1.15134 -1.07229 -0.96787 -0.91456 -0.87073 -0.81108 -0.75674 -0.72983 -0.69806 -0.68641 -0.65659 -0.60592 -0.57952 -0.56692 -0.55901 -0.51964 -0.51357 -0.50421 -0.48525 -0.47548 -0.46231 -0.45405 -0.43162 -0.42357 -0.42210 -0.41857 -0.40808 -0.38363 -0.38191 -0.36125 -0.35654 -0.34882 -0.33878 -0.33058 -0.31746 -0.28024 -0.27713 -0.26026 -0.25440 -0.24055 -0.23433 -0.23331 -0.20761 -0.06684 -0.06042 -0.04466 -0.02278 -0.00502 0.02021 0.04739 0.05853 0.06067 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13092 0.86136 1.02416 0.90721 1.42247 1.28561 1.23794 0.48580 0.41852 0.38860 1.13229 0.85933 0.94620 0.89137 1.00530 1.22845 1.22978 0.16796 0.39727 0.38211 1.13248 0.85918 0.97799 0.83029 1.23927 1.03786 1.11603 0.35858 0.28264 0.32469 1.15961 0.83040 0.87992 0.71022 1.00205 0.96409 1.02861 0.07733 0.14615 0.24102 1.15903 0.83125 0.82205 0.67835 0.96448 1.09719 1.09005 0.09734 0.31563 0.28665 1.17426 0.81385 0.74400 0.64139 0.81064 0.86546 0.95910 0.02788 0.11482 0.22678 1.17426 0.81397 0.75405 0.34541 0.89141 0.86643 0.88649 -0.13652 0.05248 -0.03008 1.17444 0.81390 0.79402 0.27825 0.87087 0.82797 0.84404 0.12842 0.14734 0.15739 1.17439 0.81419 0.80085 0.15540 0.84327 0.86384 0.84193 0.00413 0.11792 0.16483 1.17438 0.81385 0.77889 0.28388 0.97536 0.80164 0.76534 0.04943 0.10329 0.11171 1.17433 0.81398 0.75444 0.53397 0.93515 0.84739 0.85473 0.16529 0.10036 0.12657 1.17431 0.81410 0.75094 0.53477 0.92276 0.85203 0.87643 0.17092 0.13040 0.14715 1.17435 0.81411 0.75401 0.52084 0.90335 0.85701 0.87232 -0.01191 0.18222 0.18618 1.17439 0.81412 0.75779 0.51133 0.92565 0.84645 0.84972 0.08422 0.15286 0.08460 1.17418 0.81431 0.73779 0.63641 0.80102 0.96380 0.93684 0.05237 0.16473 0.14297 1.17450 0.81391 0.75417 0.26071 0.90373 0.84615 0.82140 0.01175 0.10405 0.15817 1.17453 0.81403 0.74092 0.55023 0.90001 0.86004 0.81342 0.17354 0.20356 0.21648 0.51111 0.18483 0.51850 0.23904 0.51435 0.22867 0.51917 0.24406 0.48605 0.15663 0.51868 0.23989 0.50954 0.21922 0.50902 0.21735 0.50230 0.21393 2.3964 5.0889 -1.8869 5.9330 -73.3074 -102.3889 -99.9529 -2.1138 -4.2920 9.2291 18.5757 -10.5058 -8.0698 -2.1138 -4.2920 9.2291 37.6040 19.7752 -5.0409 7.6291 65.0871 -20.2818 3.5236 15.7696 -17.9159 -17.7239 -4388.3098 -937.5574 -518.7480 173.6953 -123.7380 9.6801 52.6305 6.4955 16.2503 -915.1745 -985.8691 -238.6107 -58.2004 -44.9250 -5.0062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.13900319999988 AuxInfo=1/0/N:17,16,13,14,11,12,15,7,10,6,8,9,1,5,4,3,2/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:26FOO1N2NCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:;;;;s2;s6;s3s4s6;s2s4s5;s1s7;s7;s10;s11;s12s13;s5;s15;s16;s6;s11;s12;s13;s5;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.603708 0.000000 4.766472 3.623548 0.000000 5.272472 2.356787 2.392092 0.000000 5.931834 2.336266 4.698862 2.391468 0.000000 2.851070 1.520751 2.500235 2.430098 3.581772 0.000000 2.425616 2.484416 3.171763 3.555661 4.584047 1.505971 0.000000 4.285949 2.412999 1.250081 1.418792 3.525696 1.573177 2.604903 0.000000 4.894879 1.404930 3.421852 1.336816 1.351794 2.306728 3.416939 2.207939 0.000000 1.412627 3.399679 4.288057 4.858212 5.669978 2.535315 1.411648 3.847240 4.582496 0.000000 3.703656 3.287049 3.429430 3.819863 4.917999 2.562215 1.418068 3.045669 3.854499 2.412683 0.000000 2.413261 4.627389 5.333862 6.034436 6.798754 3.847910 2.480430 5.026924 5.774201 1.402628 2.833524 0.000000 4.197728 4.533551 4.654666 5.215155 6.168562 3.854847 2.461497 4.426313 5.198294 2.785121 1.410527 2.451404 0.000000 3.698348 5.084386 5.477453 6.172381 7.004099 4.356147 2.850578 5.251777 6.021172 2.414557 2.448803 1.412699 1.415324 0.000000 7.309864 3.721545 5.268414 2.893031 1.482149 4.762003 5.797487 4.277328 2.463672 6.992543 5.947517 8.105382 7.203566 8.187651 0.000000 8.334731 4.758947 6.723964 4.336942 2.433710 5.995317 6.963502 5.691287 3.703389 8.069187 7.106255 9.133256 8.276182 9.216095 1.470577 0.000000 9.299366 5.786072 7.949464 5.559548 3.526258 7.107356 8.028091 6.898042 4.849615 9.069284 8.163522 10.092282 9.269038 10.173574 2.701986 1.231529 0.000000 2.413750 2.106020 2.905637 3.122030 4.178216 1.102172 2.164369 2.217895 2.984967 2.657569 3.451465 4.052838 4.612833 4.851096 5.371373 6.561934 7.644263 0.000000 4.592571 3.330534 3.089455 3.238423 4.483949 2.775489 2.173490 2.717271 3.478087 3.409533 1.095771 3.929134 2.175203 3.440883 5.300033 6.501933 7.588396 3.805806 0.000000 2.628373 5.442108 6.244821 6.994841 7.668923 4.701579 3.458163 5.962165 6.676059 2.166289 3.926671 1.093537 3.454795 2.197294 9.025935 10.008977 10.931407 4.714467 5.022234 0.000000 5.292147 5.324229 5.210938 5.730863 6.681404 4.733997 3.449416 5.069036 5.800226 3.879545 2.173856 3.442060 1.094448 2.179326 7.571971 8.608825 9.573871 5.576440 2.502148 4.362895 0.000000 5.912093 2.493538 5.474892 3.290488 1.020760 3.954048 4.828648 4.248797 2.054902 5.738425 5.243490 6.814680 6.389150 7.091076 2.179141 2.565919 3.398386 4.467072 4.964503 7.605290 6.943260 0.000000 4.581801 6.142900 6.478576 7.224567 8.009881 5.450976 3.945441 6.315372 7.072459 3.409478 3.441840 2.172503 2.182696 1.094865 9.176335 10.162156 11.083327 5.923822 4.346336 2.531915 2.514299 8.060703 0.000000 7.587226 4.067227 5.078866 2.844511 2.121306 4.911039 5.780120 4.218709 2.752484 7.076676 5.675055 8.092663 6.874628 7.992795 1.106613 2.127328 3.254834 5.676018 4.874041 9.080776 7.100200 2.903255 8.939588 0.000000 7.514821 4.061471 5.093721 2.861301 2.121966 4.908809 6.124745 4.228871 2.756738 7.318846 6.398548 8.524476 7.732862 8.697388 1.106809 2.127316 3.254094 5.365918 5.752582 9.429419 8.154629 2.895083 9.727089 1.771610 0.000000 10.192095 6.741809 9.021311 6.630284 4.540608 8.108755 8.995073 7.958871 5.880333 9.987984 9.124666 10.977514 10.181148 11.057063 3.777168 2.306801 1.075281 8.624360 8.570759 11.786715 10.464524 4.288530 11.936634 4.285608 4.284367 0.000000 0.9237200 0.2161711 0.2094020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6348 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.27D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -821.057436012690 -820.906671649792 0.150764362898 -821.258576916453 -0.351905266661 -821.289610337544 -0.031033421091 -821.351496959611 -0.061886622067 -821.356037025868 -0.004540066257 -821.356926514032 -0.000889488164 -821.356981718585 -0.000055204553 -821.357006898013 -0.000025179428 -821.357100736932 -0.000093838920 -821.357099680519 0.000001056413 -821.357101196405 -0.000001515886 -821.357101170420 0.000000025985 -821.357101220263 -0.000000049843 -821.357101222619 -0.000000002356 -821.357101222726 -0.000000000106 -821.357101222732 -0.000000000006 -821.357101222745 -0.000000000013 -821.357101223 18 8.189053276639e+02 -4.154322578288e+03 1.397373265593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.42815122e-01 2.00213726e+00 -7.42349842e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004617711 -0.032151520 -0.037465507 0.007466098 0.035550172 -0.041412408 -0.025825827 -0.029889590 0.023443760 0.035630032 -0.018761614 0.035251304 -0.023276453 0.000374191 -0.009087762 -0.022010106 -0.001119922 -0.007994194 0.006073957 -0.012508082 -0.010266726 -0.006572487 -0.015641817 0.008342779 0.037904800 0.029275195 -0.017985014 -0.001000371 0.032779451 0.036084459 -0.000658834 0.007028891 0.006563138 -0.012949096 -0.002048039 -0.008330828 0.004613450 0.007435499 0.009313661 -0.006930852 0.004258132 0.001121137 0.016961407 -0.002220993 0.008824071 -0.044085742 -0.031961926 0.019793985 0.042822247 0.031022772 -0.018856324 -0.005418825 -0.001319350 -0.004795732 0.006379667 -0.002241785 0.001572107 -0.004792107 -0.001692092 -0.003995969 0.000716989 0.003645906 0.004629720 -0.003362523 0.001728599 -0.003465408 -0.005165707 0.002919324 0.000913061 0.000436209 -0.000948849 0.008064037 0.001906894 -0.007368643 0.001983136 0.005754892 0.003856089 -0.002244484 0.044085742 0.017959826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.381325487945 -821.381357738932 -0.000032250987 -821.381357438575 0.000000300357 -821.381357894364 -0.000000455789 -821.381357918462 -0.000000024098 -821.381357922242 -0.000000003780 -821.381357922324 -0.000000000083 -821.381357922346 -0.000000000022 -821.381357922347 -0.000000000001 -821.381357922 9 8.175265935222e+02 -4.102994174638e+03 1.372720921572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 V V V V V V V V V V V V V V V V V V V V V V V V V -24.286574 -18.828598 -18.752240 -14.068640 -14.004907 -10.050663 -10.009694 -10.004359 -9.989576 -9.987379 -9.944476 -9.943484 -9.933954 -9.932767 -9.931046 -9.930766 -9.925231 -1.114722 -1.029194 -0.954987 -0.905482 -0.846565 -0.806870 -0.746649 -0.726763 -0.697197 -0.677149 -0.651916 -0.600574 -0.575200 -0.559730 -0.541219 -0.512969 -0.498832 -0.491607 -0.476478 -0.465600 -0.451191 -0.447584 -0.425045 -0.423430 -0.415841 -0.408693 -0.401119 -0.383520 -0.377471 -0.356967 -0.351332 -0.346300 -0.338299 -0.329004 -0.319763 -0.275909 -0.273520 -0.257821 -0.254359 -0.245461 -0.237968 -0.232309 -0.211388 -0.073564 -0.071992 -0.053659 -0.033421 -0.014041 0.005933 0.033050 0.034569 0.045712 0.075117 0.083797 0.090891 0.099938 0.108829 0.118349 0.123190 0.130631 0.137983 0.143524 0.157801 0.166628 0.179867 0.185121 0.197037 0.199604 0.210767 0.220425 0.226030 0.228640 0.234851 0.245075 0.248317 0.265842 0.270229 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15.956066 15.954417 15.954431 15.955637 3.668433 2.293218 2.652224 2.053057 2.195920 1.588436 1.654722 1.710519 1.771610 1.794290 1.767751 1.600536 1.588326 1.708703 1.859963 1.587192 1.636855 1.695659 1.389366 1.576507 1.702229 1.280031 1.388245 1.418827 1.682826 1.369572 2.111215 2.329992 1.385174 2.152786 2.287838 1.689211 1.693886 1.577188 2.231007 1.199759 1.631458 1.518266 1.785316 1.662280 1.649829 1.944805 2.319851 1.791900 1.947230 1.607377 1.516452 1.343818 2.235857 2.466810 2.168926 1.505935 1.579451 1.237679 1.876709 1.784266 1.419170 1.589187 1.462167 1.420826 1.310707 1.644088 1.884543 1.538591 1.636911 1.655500 1.785382 1.755547 1.418420 1.207825 1.369006 1.327315 1.423038 1.288812 1.333373 1.553342 1.731417 1.560659 1.763754 1.509946 1.707493 1.714434 1.759742 1.727706 1.635133 1.757183 1.672391 1.711305 1.677652 2.115963 2.417475 1.978457 1.980558 1.676755 2.123531 2.095651 1.899611 1.640002 1.856775 1.876792 2.592301 2.347200 1.992610 2.114167 2.449330 2.159713 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13098 0.86133 1.02574 0.91754 1.42036 1.31650 1.17943 0.50033 0.46092 0.38621 1.13248 0.85918 0.95861 0.90752 0.97595 1.22751 1.18822 0.20179 0.42416 0.38229 1.13255 0.85912 0.98113 0.84758 1.24604 1.02112 1.10082 0.38076 0.29610 0.31363 1.15978 0.83029 0.88594 0.75493 0.99851 0.93556 0.99461 0.14483 0.18653 0.21030 1.15908 0.83122 0.82301 0.69662 0.95637 1.11315 1.06061 0.10703 0.34185 0.26373 1.17444 0.81384 0.74072 0.69486 0.79284 0.85427 0.91110 0.03559 0.12935 0.19196 1.17430 0.81401 0.75295 0.37933 0.87127 0.84978 0.89830 -0.09796 0.09110 -0.10740 1.17458 0.81396 0.79041 0.32724 0.85247 0.79428 0.82655 0.13089 0.14451 0.15172 1.17450 0.81423 0.80257 0.18233 0.82931 0.83726 0.83708 -0.00086 0.12145 0.15177 1.17453 0.81381 0.77984 0.35739 0.95026 0.81247 0.72191 0.02501 0.11667 0.08039 1.17440 0.81399 0.75571 0.56295 0.90204 0.81887 0.88592 0.15906 0.12120 0.12035 1.17434 0.81412 0.75095 0.54819 0.89526 0.83270 0.90605 0.16148 0.15211 0.12772 1.17439 0.81415 0.75406 0.53087 0.87504 0.83477 0.90266 0.02324 0.18001 0.15662 1.17443 0.81415 0.75848 0.52755 0.89957 0.82606 0.87113 0.12029 0.17960 0.02517 1.17426 0.81431 0.73719 0.65211 0.78371 0.96387 0.91884 0.05500 0.17126 0.13390 1.17452 0.81398 0.75524 0.28936 0.89617 0.83163 0.81637 0.00438 0.11296 0.16118 1.17456 0.81408 0.74413 0.56233 0.89330 0.84470 0.80384 0.17220 0.21158 0.22034 0.50719 0.20320 0.51322 0.23737 0.50908 0.23128 0.51449 0.25011 0.48352 0.16113 0.51445 0.24658 0.50356 0.22039 0.50349 0.21970 0.49693 0.22031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O N N C C C C C C C C C C C C H H H H H H H H H -0.199350 -0.257694 -0.178842 -0.101286 -0.352664 -0.338975 0.374318 -0.006602 0.250346 0.167710 -0.314482 -0.362915 -0.245809 -0.196424 -0.404453 0.144216 -0.441071 0.289610 0.249403 0.259633 0.235401 0.355349 0.238968 0.276046 0.276809 0.282758 0.00000 7.32003502e-01 1.93769920e+00 -7.02831051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8606 4.9251 -1.7864 5.5597 -70.5670 -101.7476 -101.6996 -2.5329 -6.2968 8.9000 20.7711 -10.4096 -10.3615 -2.5329 -6.2968 8.9000 38.3028 6.2155 -4.1881 -2.3015 71.1692 -28.4724 0.1333 21.7479 -22.4834 -18.2688 -4481.2558 -887.0853 -675.2433 208.8360 -103.4108 60.6490 91.8277 31.9616 68.6240 -926.4287 -1017.5984 -263.9287 -58.7797 -25.1896 9.5348 0 -821.3813579 6.49E-9 1.076E-5 15.4428012,-7.7392552,-7.703546,-1.8831304,-4.6815395,6.6169258 C01 [X(C12H9F1N2O2)] 0.7320035 1.9376992 -0.7028311 @ 0.000001436 -0.000005638 -0.000023345 -0.000011540 -0.000008711 0.000003289 -0.000012126 -0.000025063 0.000010285 -0.000006609 -0.000008170 -0.000008347 0.000007398 0.000003573 0.000010047 0.000042084 -0.000015625 -0.000019835 -0.000022011 0.000016507 -0.000003414 0.000011303 0.000029051 -0.000019702 -0.000006516 0.000015876 0.000012951 0.000010604 0.000007170 0.000022536 0.000007131 0.000002229 0.000008677 -0.000004025 0.000009262 0.000004916 0.000005317 -0.000005961 0.000003778 -0.000007021 -0.000003772 -0.000007792 -0.000013669 -0.000003745 0.000000437 -0.000003013 0.000001351 0.000007316 0.000006229 0.000004072 0.000002891 -0.000008219 0.000005675 -0.000005965 -0.000003315 -0.000003225 -0.000000765 0.000000416 0.000003269 -0.000003003 -0.000001613 -0.000004453 0.000003139 0.000000790 -0.000005102 -0.000005001 0.000000145 0.000000188 0.000002942 -0.000004297 -0.000008838 0.000001818 0.000008838 -0.000002216 -0.000005236 0.000002283 0.000002294 0.000007385 223.13900319999988 AuxInfo=1/0/N:17,16,13,14,11,12,15,7,10,6,8,9,1,5,4,3,2/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:26FOO1N2NCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:;;;;s2;s6;s3s4s6;s2s4s5;s1s7;s7;s10;s11;s12s13;s5;s15;s16;s6;s11;s12;s13;s5;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000118019 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.13900319999988 0 1 AuxInfo=1/0/N:17,16,13,14,11,12,15,7,10,6,8,9,1,5,4,3,2/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:26FOO1N2NCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:;;;;s2;s6;s3s4s6;s2s4s5;s1s7;s7;s10;s11;s12s13;s5;s15;s16;s6;s11;s12;s13;s5;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28875.inp" -scrdir="/scratch/" chk=000118019-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118019 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000077 0.000029 0.122175 0.033848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.538214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.3652893040 188 444 188 60 60 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.13900319999988 AuxInfo=1/0/N:17,16,13,14,11,12,15,7,10,6,8,9,1,5,4,3,2/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:26FOO1N2NCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:;;;;s2;s6;s3s4s6;s2s4s5;s1s7;s7;s10;s11;s12s13;s5;s15;s16;s6;s11;s12;s13;s5;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.603709 0.000000 4.766473 3.623548 0.000000 5.272473 2.356787 2.392092 0.000000 5.931835 2.336266 4.698861 2.391468 0.000000 2.851070 1.520752 2.500235 2.430099 3.581773 0.000000 2.425616 2.484415 3.171763 3.555661 4.584047 1.505970 0.000000 4.285949 2.413000 1.250081 1.418793 3.525696 1.573178 2.604902 0.000000 4.894879 1.404931 3.421852 1.336815 1.351794 2.306729 3.416939 2.207940 0.000000 1.412627 3.399679 4.288057 4.858213 5.669979 2.535315 1.411649 3.847240 4.582497 0.000000 3.703656 3.287049 3.429431 3.819863 4.918000 2.562216 1.418068 3.045670 3.854500 2.412684 0.000000 2.413261 4.627389 5.333862 6.034436 6.798754 3.847909 2.480431 5.026925 5.774201 1.402627 2.833524 0.000000 4.197727 4.533551 4.654667 5.215155 6.168562 3.854846 2.461498 4.426313 5.198294 2.785121 1.410527 2.451404 0.000000 3.698347 5.084385 5.477452 6.172380 7.004099 4.356146 2.850578 5.251777 6.021172 2.414556 2.448802 1.412699 1.415323 0.000000 7.309865 3.721545 5.268414 2.893030 1.482148 4.762003 5.797486 4.277328 2.463672 6.992543 5.947517 8.105382 7.203566 8.187650 0.000000 8.334732 4.758947 6.723964 4.336942 2.433710 5.995318 6.963502 5.691288 3.703389 8.069188 7.106256 9.133257 8.276182 9.216095 1.470577 0.000000 9.299366 5.786072 7.949464 5.559548 3.526258 7.107356 8.028091 6.898042 4.849615 9.069284 8.163523 10.092283 9.269038 10.173574 2.701987 1.231529 0.000000 2.413751 2.106020 2.905637 3.122030 4.178215 1.102172 2.164369 2.217895 2.984967 2.657570 3.451466 4.052838 4.612833 4.851096 5.371372 6.561934 7.644263 0.000000 4.592571 3.330533 3.089455 3.238423 4.483949 2.775489 2.173490 2.717271 3.478087 3.409533 1.095771 3.929134 2.175203 3.440882 5.300033 6.501933 7.588397 3.805806 0.000000 2.628373 5.442108 6.244821 6.994842 7.668923 4.701579 3.458164 5.962165 6.676060 2.166289 3.926671 1.093537 3.454795 2.197295 9.025936 10.008977 10.931408 4.714468 5.022234 0.000000 5.292148 5.324229 5.210939 5.730864 6.681405 4.733997 3.449417 5.069036 5.800227 3.879545 2.173856 3.442061 1.094449 2.179327 7.571971 8.608826 9.573872 5.576440 2.502149 4.362896 0.000000 5.912093 2.493537 5.474891 3.290487 1.020760 3.954048 4.828648 4.248797 2.054902 5.738425 5.243490 6.814680 6.389150 7.091075 2.179141 2.565920 3.398386 4.467071 4.964503 7.605290 6.943261 0.000000 4.581800 6.142899 6.478576 7.224567 8.009881 5.450975 3.945441 6.315372 7.072459 3.409477 3.441839 2.172503 2.182695 1.094865 9.176335 10.162156 11.083327 5.923822 4.346336 2.531914 2.514299 8.060702 0.000000 7.587226 4.067227 5.078866 2.844511 2.121305 4.911039 5.780120 4.218709 2.752484 7.076676 5.675055 8.092663 6.874627 7.992794 1.106612 2.127328 3.254834 5.676017 4.874041 9.080776 7.100201 2.903255 8.939587 0.000000 7.514821 4.061471 5.093720 2.861301 2.121966 4.908809 6.124744 4.228871 2.756738 7.318846 6.398548 8.524476 7.732862 8.697387 1.106809 2.127317 3.254094 5.365917 5.752582 9.429420 8.154630 2.895083 9.727089 1.771610 0.000000 10.192096 6.741810 9.021311 6.630283 4.540608 8.108755 8.995073 7.958872 5.880333 9.987984 9.124666 10.977515 10.181148 11.057063 3.777168 2.306800 1.075281 8.624360 8.570759 11.786715 10.464525 4.288530 11.936634 4.285608 4.284367 0.000000 C12H9FN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.13900319999988 AuxInfo=1/0/N:17,16,13,14,11,12,15,7,10,6,8,9,1,5,4,3,2/CRV:1.2,2.2,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.2,16.1/rA:26FOO1N2NCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:;;;;s2;s6;s3s4s6;s2s4s5;s1s7;s7;s10;s11;s12s13;s5;s15;s16;s6;s11;s12;s13;s5;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9237200 0.2161711 0.2094020 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= 7260 NPrTT= 38059 LenC2= 6348 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.27D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -821.099942601291 -820.881219428120 0.218723173171 -821.276896689337 -0.395677261217 -821.308657051462 -0.031760362125 -821.373387254513 -0.064730203051 -821.379947132685 -0.006559878172 -821.381123438603 -0.001176305918 -821.381219079690 -0.000095641087 -821.381254302456 -0.000035222766 -821.381257038142 -0.000002735687 -821.381344967755 -0.000087929612 -821.381344773916 0.000000193839 -821.381345147070 -0.000000373154 -821.381345191345 -0.000000044275 -821.381345206413 -0.000000015068 -821.381345207607 -0.000000001193 -821.381345207655 -0.000000000049 -821.381345207646 0.000000000010 -821.381345207664 -0.000000000019 -821.381345208 19 8.175266982338e+02 -4.102994377982e+03 1.372721045236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161328127. IVT= 128326 IEndB= 128326 NGot= 2818572288 MDV= 2660619702 LenX= 2660619702 LenY= 2660583917 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207745. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 3.42D+02 7.31D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.15D+02 2.06D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 7.11D-01 1.18D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 5.61D-04 2.56D-03. 67 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 1.50D-07 5.24D-05. 17 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 2.05D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.11D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.924 -9.182 117.686 3.425 -3.994 115.140 337.858 -33.240 240.397 5.205 -24.241 236.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127.600S 2017-08-28T17:55:03.000+02:00 -24.28657 -18.82860 -18.75224 -14.06864 -14.00491 -10.05067 -10.00970 -10.00435 -9.98957 -9.98738 -9.94448 -9.94348 -9.93395 -9.93276 -9.93104 -9.93076 -9.92522 -1.11472 -1.02919 -0.95499 -0.90548 -0.84657 -0.80686 -0.74665 -0.72676 -0.69720 -0.67715 -0.65192 -0.60057 -0.57520 -0.55973 -0.54122 -0.51297 -0.49882 -0.49161 -0.47648 -0.46560 -0.45119 -0.44758 -0.42504 -0.42343 -0.41584 -0.40869 -0.40112 -0.38352 -0.37747 -0.35696 -0.35133 -0.34630 -0.33830 -0.32900 -0.31976 -0.27591 -0.27352 -0.25782 -0.25436 -0.24546 -0.23796 -0.23231 -0.21139 -0.07356 -0.07199 -0.05366 -0.03342 -0.01405 0.00594 0.03306 0.03457 0.04571 0.07512 0.08379 0.09089 0.09993 0.10883 0.11835 0.12320 0.13063 0.13798 0.14353 0.15781 0.16663 0.17987 0.18512 0.19704 0.19960 0.21076 0.22042 0.22603 0.22866 0.23485 0.24507 0.24833 0.26587 0.27024 0.28537 0.29727 0.29978 0.30335 0.31688 0.32004 0.33269 0.33791 0.33988 0.34919 0.35192 0.36374 0.37524 0.38523 0.38707 0.39526 0.39859 0.40668 0.41234 0.42079 0.42829 0.43511 0.45415 0.45864 0.46630 0.47966 0.49922 0.50846 0.54042 0.54534 0.55634 0.56822 0.58703 0.60090 0.62191 0.62853 0.66128 0.68430 0.68474 0.69476 0.72836 0.74091 0.76266 0.78302 0.80236 0.81180 0.82586 0.85067 0.86661 0.88344 0.88938 0.90784 0.91890 0.91998 0.93382 0.95629 0.97913 0.99064 1.00256 1.02497 1.04004 1.05966 1.07072 1.10497 1.15264 1.18069 1.19513 1.24147 1.27448 1.28345 1.34212 1.40647 1.43874 1.47852 1.69256 1.74005 1.91542 22.26440 22.35379 22.38018 22.47604 22.49893 22.54521 22.57799 22.58426 22.63990 22.66004 22.72733 22.75123 31.45852 31.51785 41.50607 41.55033 52.97793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O N N C C C C C C C C C C C C H H H H H H H H H -0.199347 -0.257688 -0.178822 -0.101270 -0.352718 -0.338989 0.374308 -0.006634 0.250349 0.167595 -0.314329 -0.362948 -0.245833 -0.196347 -0.404327 0.144186 -0.441072 0.289594 0.249411 0.259622 0.235411 0.355348 0.238932 0.276017 0.276785 0.282766 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 O O N N C C C C C C C C C C C C -0.199347 -0.257688 -0.178822 -0.101270 0.002630 -0.049395 0.374308 -0.006634 0.250349 0.167595 -0.064919 -0.103325 -0.010422 0.042585 0.148475 0.144186 -0.158306 0.00000 6.94033877e-01 -2.06623942e+00 -1.83882045e-01 2.09923620e+02 -9.18219549e+00 1.17686455e+02 3.42466539e+00 -3.99371445e+00 1.15140435e+02 -4.4924 -0.0010 -0.0010 -0.0006 2.0851 7.0708 10.2705 17.9835 39.3976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0681 17.8969 39.3935 76.6524 97.4790 137.8471 152.4668 181.7439 185.1364 200.8181 236.5179 296.9121 308.7327 391.6735 430.5773 457.3398 469.3585 489.7160 507.8573 522.5341 551.3588 602.2505 626.7148 640.6842 660.9484 686.4430 686.5189 730.3651 737.2967 766.4322 786.8838 829.7838 845.3202 873.7310 890.0317 928.6308 951.7499 967.2842 980.7081 987.1238 1032.5581 1078.7498 1080.9589 1140.0135 1164.0557 1176.0883 1195.7338 1220.3840 1228.3792 1241.4089 1281.9884 1303.3235 1350.1191 1390.0878 1441.1897 1471.9016 1475.5992 1482.5804 1590.5008 1598.7208 1623.5420 1694.8986 2157.0870 2991.2742 3035.6783 3075.8254 3138.2156 3149.3356 3167.5270 3182.0560 3424.6203 3576.7731 4.1143 6.6476 4.7042 5.5500 5.5564 5.6068 6.9847 5.5820 5.2252 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