Gaussian 09 GINC-KIMIK2120 CBGUSER 000000739 EM64L-G09RevD.01 11-Apr-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 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5106.inp" -scrdir="/scratch/" chk=000000739.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 000000739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 10 11 7 22 8 23 11 24 12 25 9 20 21 8 9 13 10 14 11 15 12 16 17 18 19 1.4293 1.4281 1.4288 0.9724 1.425 0.9717 1.4266 0.9723 1.416 0.9726 1.466 1.0196 1.0194 1.5317 1.5326 1.0974 1.5318 1.0975 1.5334 1.0977 1.5255 1.0984 1.0979 1.0951 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 7 8 11 12 9 9 20 2 2 2 8 8 9 3 3 3 7 7 10 6 6 6 7 7 11 1 1 1 8 8 12 1 1 1 4 4 9 5 5 5 10 10 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 24 25 20 21 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 4 9 17 9 17 17 10 18 19 18 19 19 112.7799 108.0919 107.7876 107.0271 107.6115 109.7894 109.464 106.0083 108.7997 108.8612 106.9491 111.0636 109.7146 111.3293 108.0519 110.4468 107.7675 110.6351 109.1711 110.6807 109.6268 110.0679 107.1541 111.0185 109.5961 109.295 109.8817 107.1974 108.5978 112.2157 110.8202 107.9906 109.2981 110.013 109.3573 108.562 108.1283 111.435 108.5727 107.8317 108.0258 111.5047 111.9068 108.8563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 10 10 10 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 21 21 21 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 6 6 6 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 12 16 4 9 17 8 9 13 7 10 14 1 9 17 10 18 19 7 11 15 7 11 15 3 10 14 3 10 14 3 10 14 6 11 15 6 11 15 6 11 15 1 12 16 1 12 16 1 12 16 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18 19 63.3457 -174.4594 -58.0185 178.2586 -62.631 60.0659 -61.1959 59.9685 -179.6383 168.2744 -70.5879 50.4263 -83.9211 156.0732 35.0373 -58.4431 62.5087 -179.9939 61.698 -60.6922 -179.4383 -54.2792 -176.6693 64.5845 -69.046 169.9334 47.8975 171.1486 50.128 -71.9079 47.6407 -73.3798 164.5842 68.8099 -169.3678 -48.5348 -171.4213 -49.599 71.234 -48.8427 72.9796 -166.1874 -175.4488 65.3873 -55.4259 -55.8593 -175.0232 64.1637 65.2868 -53.8771 -174.6903 176.2127 -64.2277 54.7483 54.6482 174.2078 -66.8161 -66.3622 53.1974 172.1734 58.8077 -59.8519 177.9495 179.5344 60.8748 -61.3238 -58.0334 -176.693 61.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4624 LenP2D= 16136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.81D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00351 0.00418 0.00539 0.00623 0.00811 0.01073 0.01367 0.01569 0.02709 0.03006 0.03368 0.04436 0.04848 0.04942 0.05042 0.05273 0.05415 0.05652 0.05760 0.05942 0.06038 0.06296 0.06958 0.07417 0.08265 0.09370 0.10595 0.11337 0.11831 0.13346 0.13703 0.14268 0.15323 0.15935 0.16293 0.16559 0.16754 0.17684 0.18719 0.19235 0.20676 0.22061 0.22634 0.26577 0.27159 0.28282 0.29925 0.30854 0.31594 0.33861 0.33896 0.34015 0.34251 0.34311 0.34878 0.35461 0.39229 0.40710 0.41088 0.42642 0.42911 0.44308 0.45755 0.49349 0.52916 0.53117 0.54687 0.57284 RFO step: Lambda=-3.06213839D-07. 1 2 3 0.00108950 0.00000261 0.00000000 0.00000263 0.00000013 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.80150 2.79993 2.78080 1.87483 2.77468 1.87081 2.70503 1.87108 2.75917 1.87736 2.76705 1.93380 1.93670 2.91101 2.92866 2.08749 2.93239 2.10847 2.90343 2.11673 2.90138 2.10158 2.10625 2.10287 2.08494 1.93117 1.89928 1.91378 1.92069 1.85668 1.98395 1.96777 1.98623 1.97271 1.91236 1.80643 1.95854 1.90189 1.90494 1.86256 1.92644 1.94317 1.92663 1.91350 1.89178 1.89380 1.91165 2.00166 1.92074 1.88842 1.84667 1.91705 1.82445 1.91666 1.98625 1.90035 1.91764 1.87993 1.92159 1.89566 1.87865 1.96083 1.92663 1.93669 1.93902 1.84311 1.90389 1.93049 1.91015 1.09824 -3.04753 -0.99120 3.12511 -1.11424 0.99720 -0.91137 1.28694 -2.96616 2.86566 -1.32361 0.77820 -1.15302 3.05860 0.93396 -0.85773 1.26358 -2.95022 -3.07616 1.10994 -0.96280 -0.78240 -2.87949 1.33096 -1.12775 3.06165 0.97880 2.98208 0.88829 -1.19456 0.87027 -1.22351 2.97682 1.08804 -3.10372 -1.09373 -2.98877 -0.89734 1.11265 -0.87872 1.21271 -3.06049 -3.02932 1.21549 -0.92996 -0.97444 -3.01282 1.12491 1.12152 -0.91686 -3.06231 3.07372 -1.16483 0.98094 0.99316 3.03780 -1.09962 -1.04310 1.00153 -3.13588 0.97422 -1.16755 3.01380 3.06579 0.92401 -1.17782 -1.08144 3.05997 0.95814 -0.00003 0.00002 -0.00007 0.00005 0.00001 0.00002 -0.00008 0.00000 -0.00005 0.00001 0.00022 0.00005 0.00006 0.00004 0.00005 0.00004 -0.00005 0.00000 -0.00005 0.00002 0.00006 0.00001 0.00002 0.00000 0.00001 0.00003 0.00004 0.00003 -0.00006 -0.00008 -0.00006 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00022 -0.00008 -0.00001 0.00008 -0.00005 -0.00010 -0.00001 0.00002 0.00003 -0.00045 -0.00002 0.00011 0.00005 0.00020 -0.00001 -0.00004 -0.00004 0.00023 0.00011 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00009 0.00002 0.00001 0.00012 -0.00007 0.00001 -0.00034 0.00046 -0.00001 0.00004 0.00002 -0.00012 0.00006 0.00002 0.00012 -0.00016 0.00009 0.00002 -0.00006 0.00000 0.00020 0.00023 0.00026 -0.00024 -0.00027 -0.00021 0.00011 0.00003 0.00000 0.00002 -0.00004 -0.00010 0.00000 -0.00014 -0.00021 0.00010 0.00018 0.00007 0.00003 -0.00007 0.00014 0.00005 -0.00015 0.00000 -0.00028 -0.00019 -0.00029 -0.00007 -0.00003 -0.00016 -0.00064 -0.00077 -0.00072 -0.00254 -0.00254 -0.00259 -0.00198 -0.00186 -0.00213 0.00075 0.00078 0.00083 0.00001 0.00004 -0.00002 0.00035 0.00039 0.00033 0.00016 0.00027 0.00030 0.00021 0.00032 0.00034 0.00022 0.00033 0.00036 -0.00081 -0.00055 -0.00109 -0.00088 -0.00062 -0.00115 -0.00086 -0.00061 -0.00114 0.00009 -0.00002 0.00013 0.00015 0.00004 0.00019 0.00009 -0.00003 0.00012 0.00069 0.00066 0.00099 0.00044 0.00042 0.00075 0.00100 0.00097 0.00130 -0.00050 -0.00046 -0.00040 -0.00034 -0.00030 -0.00024 -0.00046 -0.00042 -0.00036 -0.00014 0.00019 -0.00013 0.00005 0.00005 0.00000 -0.00012 0.00000 0.00001 0.00005 0.00042 0.00004 -0.00003 0.00005 0.00011 0.00003 -0.00015 0.00002 -0.00016 0.00011 0.00011 0.00006 -0.00002 0.00004 -0.00002 -0.00010 0.00003 0.00016 0.00005 -0.00015 -0.00026 0.00012 -0.00002 -0.00003 -0.00006 -0.00001 -0.00014 0.00014 0.00011 0.00022 -0.00021 0.00012 0.00010 -0.00007 -0.00014 -0.00010 -0.00008 0.00004 0.00034 -0.00009 -0.00008 -0.00006 0.00025 0.00008 -0.00019 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00010 0.00010 0.00001 -0.00007 0.00002 0.00004 0.00021 -0.00021 0.00001 0.00034 0.00022 0.00037 0.00022 0.00010 0.00011 -0.00170 -0.00196 -0.00186 -0.00339 -0.00326 -0.00350 -0.00054 -0.00050 -0.00051 0.00167 0.00189 0.00194 0.00129 0.00099 0.00113 0.00113 0.00083 0.00096 -0.00050 -0.00044 -0.00027 -0.00029 -0.00022 -0.00006 -0.00044 -0.00037 -0.00021 0.00069 0.00072 0.00076 0.00050 0.00054 0.00058 0.00067 0.00070 0.00074 -0.00059 -0.00073 -0.00054 -0.00039 -0.00053 -0.00034 -0.00051 -0.00066 -0.00046 -0.00039 -0.00045 -0.00038 -0.00043 -0.00048 -0.00041 -0.00045 -0.00050 -0.00043 -0.00057 -0.00068 -0.00069 -0.00059 -0.00070 -0.00071 -0.00079 -0.00090 -0.00091 -0.00017 0.00041 -0.00021 0.00004 0.00013 -0.00005 -0.00022 0.00000 0.00003 0.00008 -0.00003 0.00002 0.00008 0.00010 0.00031 0.00002 -0.00019 -0.00002 0.00008 0.00023 0.00013 0.00007 -0.00004 0.00007 -0.00004 -0.00001 0.00005 0.00017 0.00016 -0.00022 -0.00025 -0.00022 0.00043 -0.00004 -0.00002 0.00001 -0.00026 0.00021 0.00013 0.00034 -0.00037 0.00020 0.00011 -0.00014 -0.00014 0.00010 0.00014 0.00030 0.00010 -0.00036 -0.00029 0.00004 0.00027 0.00008 -0.00018 -0.00008 -0.00012 -0.00001 -0.00013 -0.00023 0.00001 0.00028 0.00009 -0.00004 -0.00006 0.00017 0.00026 -0.00036 0.00001 0.00005 0.00003 0.00007 0.00015 0.00007 -0.00005 -0.00235 -0.00273 -0.00258 -0.00593 -0.00580 -0.00609 -0.00251 -0.00235 -0.00264 0.00242 0.00267 0.00276 0.00130 0.00103 0.00111 0.00149 0.00121 0.00129 -0.00034 -0.00016 0.00003 -0.00008 0.00009 0.00029 -0.00022 -0.00005 0.00015 -0.00013 0.00017 -0.00032 -0.00038 -0.00008 -0.00058 -0.00020 0.00010 -0.00040 -0.00049 -0.00075 -0.00042 -0.00023 -0.00050 -0.00016 -0.00042 -0.00068 -0.00034 0.00029 0.00021 0.00061 0.00002 -0.00006 0.00034 0.00055 0.00047 0.00087 -0.00106 -0.00114 -0.00109 -0.00093 -0.00100 -0.00096 -0.00125 -0.00132 -0.00128 2.80133 2.80034 2.78059 1.87487 2.77481 1.87077 2.70481 1.87107 2.75920 1.87744 2.76702 1.93382 1.93678 2.91112 2.92897 2.08750 2.93221 2.10844 2.90350 2.11696 2.90151 2.10165 2.10620 2.10294 2.08491 1.93116 1.89933 1.91395 1.92086 1.85645 1.98370 1.96755 1.98666 1.97267 1.91235 1.80644 1.95828 1.90210 1.90507 1.86289 1.92607 1.94337 1.92675 1.91336 1.89164 1.89390 1.91179 2.00196 1.92084 1.88806 1.84637 1.91709 1.82472 1.91674 1.98607 1.90027 1.91752 1.87992 1.92146 1.89543 1.87866 1.96111 1.92672 1.93665 1.93896 1.84329 1.90414 1.93013 1.91016 1.09830 -3.04750 -0.99112 3.12525 -1.11417 0.99715 -0.91372 1.28421 -2.96874 2.85973 -1.32941 0.77211 -1.15554 3.05625 0.93132 -0.85532 1.26625 -2.94746 -3.07486 1.11097 -0.96169 -0.78091 -2.87828 1.33225 -1.12809 3.06148 0.97883 2.98200 0.88839 -1.19427 0.87005 -1.22356 2.97697 1.08791 -3.10355 -1.09406 -2.98914 -0.89742 1.11207 -0.87891 1.21281 -3.06088 -3.02981 1.21474 -0.93038 -0.97468 -3.01332 1.12476 1.12110 -0.91754 -3.06266 3.07402 -1.16462 0.98156 0.99318 3.03773 -1.09928 -1.04255 1.00200 -3.13501 0.97316 -1.16869 3.01271 3.06486 0.92301 -1.17878 -1.08268 3.05865 0.95686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000032 0.006374 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.004463e-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 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 10 11 7 22 8 23 11 24 12 25 9 20 21 8 9 13 10 14 11 15 12 16 17 18 19 1.4825 1.4817 1.4715 0.9921 1.4683 0.99 1.4314 0.9901 1.4601 0.9935 1.4643 1.0233 1.0249 1.5404 1.5498 1.1046 1.5518 1.1158 1.5364 1.1201 1.5353 1.1121 1.1146 1.1128 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A42 A43 A44 10 7 8 11 12 9 9 20 2 2 2 8 8 9 3 3 3 7 7 10 6 6 6 7 7 11 1 1 1 8 8 12 1 1 1 4 4 9 5 5 5 10 10 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 24 25 20 21 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 4 9 17 9 17 17 10 18 19 18 19 19 110.6476 108.8205 109.6518 110.0476 106.3798 113.672 112.745 113.8026 113.0279 109.5703 103.5007 112.2162 108.9704 109.145 106.7167 110.3766 111.3356 110.3879 109.6353 108.3912 108.5068 109.5294 114.6867 110.0501 108.1984 105.8063 109.8389 104.533 109.8163 113.8036 108.8821 109.8727 107.7123 110.0992 108.6136 107.6389 112.3472 110.388 110.9641 111.0976 105.6025 109.0847 110.6088 109.4435 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 10 10 10 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 21 21 21 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 6 6 6 7 7 7 15 15 15 1 1 1 8 8 8 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 12 16 4 9 17 8 9 13 7 10 14 1 9 17 10 18 19 7 11 15 7 11 15 3 10 14 3 10 14 3 10 14 6 11 15 6 11 15 6 11 15 1 12 16 1 12 16 1 12 16 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18 62.9246 -174.6108 -56.7915 179.0555 -63.8413 57.1355 -52.2176 73.7364 -169.9483 164.1902 -75.8375 44.5874 -66.0634 175.2449 53.512 -49.1444 72.3977 -169.0354 -176.2509 63.5946 -55.1644 -44.8282 -164.9827 76.2582 -64.6156 175.4194 56.0809 170.8603 50.8953 -68.4432 49.8629 -70.1021 170.5594 62.3399 -177.8302 -62.6663 -171.2436 -51.4138 63.7501 -50.3468 69.4831 -175.353 -173.5671 69.6425 -53.2828 -55.8315 -172.6219 64.4528 64.2582 -52.5322 -175.4575 176.1114 -66.7397 56.204 56.9041 174.0529 -63.0034 -59.7651 57.3837 -179.6726 55.8189 -66.8957 172.6782 175.6566 52.942 -67.484 -61.9618 175.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.112036 0.000000 3.673752 2.877059 0.000000 2.328434 4.797880 5.523259 0.000000 2.742901 6.106185 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3.908704 2.602168 4.321513 2.808480 2.179223 3.263388 1.098432 2.608935 2.137502 2.726104 3.089198 3.992665 0.000000 2.069877 4.185083 4.327375 2.053146 4.158075 2.694086 2.848134 3.305695 2.187953 2.636003 1.097897 3.985278 2.791099 4.029228 3.081169 2.383390 0.000000 2.650560 5.050180 3.422810 4.853975 2.038137 5.935368 4.197985 2.814823 4.484436 2.179737 4.022557 1.095083 4.819724 2.580906 4.459936 3.064408 4.566865 0.000000 3.348397 5.183823 2.729735 5.668862 2.039168 6.306870 4.258367 2.823519 4.976102 2.183290 4.536695 1.093193 4.513122 3.109358 5.285271 2.502249 4.705968 1.779914 0.000000 3.957128 3.322276 4.871589 3.247239 6.362762 1.019589 2.664797 4.028228 2.049557 4.285044 2.665543 5.805095 2.423100 4.657284 2.931045 4.145155 2.468275 6.245954 6.361521 0.000000 4.458135 2.547005 4.941001 3.812829 7.024569 1.019412 2.602315 4.069945 2.045521 4.776515 3.346578 6.222382 2.814484 4.376248 2.386014 4.955181 3.626328 6.426427 6.768781 1.628508 0.000000 4.121973 0.972357 3.231033 4.793604 6.153862 3.259831 1.962080 2.571578 2.563582 3.922293 3.917811 4.941556 2.846414 2.301506 2.303702 4.537177 4.559107 4.846736 5.275350 3.878636 2.887859 0.000000 3.970119 3.659213 0.971742 6.035271 4.026390 5.655732 3.231181 1.954764 4.464322 2.669739 4.724978 2.705164 3.494364 2.224155 4.747013 3.040581 4.962223 3.009501 2.197747 5.756359 5.798747 3.830891 0.000000 2.680063 5.596662 6.038568 0.972318 4.748001 3.575221 4.445479 4.775671 3.207138 3.949225 1.947592 4.920873 4.718661 5.125954 3.539823 4.050178 2.139909 5.189303 5.892955 3.719576 4.563359 5.670172 6.521831 0.000000 2.327638 6.148126 4.736195 4.110995 0.972554 5.991985 4.916598 3.949696 4.746854 2.523989 3.586913 1.945331 5.273529 4.171886 4.985534 2.847037 3.814645 2.288756 2.839672 6.104669 6.768600 6.133004 4.608579 4.004178 0.000000 1.1509173 0.7892387 0.4945052 -13.97704 -10.01511 -9.96422 -9.96356 -9.96080 -9.95534 -9.94101 -1.00834 -0.97330 -0.95833 -0.95332 -0.94062 -0.82659 -0.72738 -0.70398 -0.64268 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13228 0.85942 0.93719 0.89629 1.06996 1.11505 1.27267 0.25141 0.29844 0.41424 1.13229 0.85949 0.94482 0.90592 1.25127 1.20349 1.01036 0.45771 0.42647 0.20065 1.13230 0.85947 0.94452 0.91139 1.10514 1.10869 1.24962 0.29449 0.34964 0.44641 1.13234 0.85940 0.95172 0.89602 1.27165 0.96426 1.21606 0.47468 0.18938 0.42140 1.13226 0.85956 0.94257 0.88816 1.21434 0.97115 1.28902 0.44891 0.18587 0.48982 1.15940 0.83094 0.84760 0.78708 0.94453 1.16438 0.95528 0.21382 0.43595 0.14196 1.17437 0.81396 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-11.7768 11.6019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253139 0.000000 3.773436 2.936379 0.000000 2.352626 4.860954 5.589874 0.000000 2.761078 6.299094 4.448782 4.841494 0.000000 3.754827 2.889708 4.841224 2.885903 6.395018 0.000000 2.912705 1.471535 2.414548 3.766764 4.998617 2.446731 0.000000 2.483376 2.512339 1.468297 4.225924 3.865108 3.823661 1.540442 0.000000 2.473968 2.468812 3.809995 2.396348 5.116353 1.464262 1.549778 2.565170 0.000000 1.482489 3.864554 2.480019 3.676931 2.468452 4.236018 2.538977 1.551754 2.941858 0.000000 1.481659 3.821926 4.220782 1.431440 4.107150 2.451285 2.528856 2.935904 1.536427 2.437658 0.000000 2.386921 5.086672 3.117577 4.733229 1.460089 5.707451 3.926202 2.586188 4.339584 1.535344 3.734622 0.000000 3.391221 2.035841 2.562425 4.148168 5.248517 2.610951 1.104650 2.167846 2.178295 2.850780 2.839746 4.298251 0.000000 2.752507 2.748670 2.143103 4.442111 4.104271 4.232959 2.184715 1.115752 2.882979 2.178383 3.382508 2.766329 3.087831 0.000000 2.667055 2.724695 4.181349 2.571859 5.293655 2.183757 2.177338 2.825642 1.120127 3.311237 2.133740 4.465607 3.090472 2.689826 0.000000 2.133633 4.190698 2.672152 3.975146 2.746862 4.345173 2.806409 2.182129 3.309043 1.112108 2.664914 2.180576 2.669005 3.094136 3.967887 0.000000 2.119390 4.162380 4.313053 2.122392 4.241299 2.687085 2.803978 3.295474 2.189991 2.649581 1.114579 4.005555 2.664501 4.018791 3.078510 2.388208 0.000000 2.671941 5.137723 3.448274 4.910611 2.130697 5.933045 4.163755 2.774919 4.484762 2.170908 4.071536 1.112793 4.774830 2.488131 4.331117 3.094835 4.598187 0.000000 3.366883 5.378914 2.885766 5.706571 2.053217 6.365427 4.335521 2.908894 5.052922 2.183359 4.584510 1.103305 4.560305 3.197112 5.264925 2.493216 4.699036 1.809135 0.000000 4.113918 3.806153 5.766076 2.626936 6.827367 1.023322 3.374903 4.636482 2.096300 4.876918 2.733894 6.285312 3.596184 4.936043 2.512748 5.029123 3.055002 6.457377 7.048002 0.000000 4.529308 2.466547 4.900987 3.871890 7.105931 1.024858 2.572313 4.074929 2.086815 4.798775 3.357131 6.264554 2.713817 4.436669 2.625503 4.919394 3.570484 6.440206 6.821776 1.715824 0.000000 4.358782 0.992115 3.197013 5.029584 6.373152 3.380127 2.022788 2.644341 2.754182 4.063584 4.120070 5.101716 2.867468 2.455376 2.594408 4.617412 4.675518 4.936347 5.446119 4.158917 3.001890 0.000000 4.142678 3.732191 0.989992 6.176966 4.292508 5.708820 3.275639 2.028222 4.563231 2.793635 4.860160 2.913428 3.532053 2.332561 4.780348 3.123492 5.027768 3.110346 2.454209 6.593408 5.795805 3.796058 0.000000 2.593770 5.719521 6.109795 0.990133 4.638536 3.746269 4.512831 4.798785 3.274910 3.952381 2.000275 4.832155 4.780934 5.070485 3.505613 4.132758 2.367263 5.101484 5.818279 3.463541 4.759008 5.920365 6.639903 0.000000 2.257593 6.255192 4.844627 4.063336 0.993457 5.958443 4.908995 3.984677 4.724505 2.533432 3.556908 1.984170 5.219548 4.176591 4.854164 2.891414 3.787638 2.443539 2.859328 6.262019 6.755489 6.316109 4.832513 3.773118 0.000000 1.1164880 0.7660034 0.4765123 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4605 LenP2D= 16024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.86D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.181100483035 -666.204299883530 -0.023199400495 -666.432379123414 -0.228079239884 -666.441641717234 -0.009262593821 -666.444766356140 -0.003124638905 -666.445045907494 -0.000279551354 -666.445049557601 -0.000003650107 -666.445050910562 -0.000001352961 -666.445178564735 -0.000127654174 -666.445178728085 -0.000000163349 -666.445178726178 0.000000001907 -666.445178751462 -0.000000025285 -666.445178751935 -0.000000000473 -666.445178751981 -0.000000000046 -666.445178751984 -0.000000000003 -666.445178752 15 6.644466314905e+02 -3.207949103286e+03 1.055230251007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 2818572288 MDV= 2760905151 LenX= 2760905151 LenY= 2760883394 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01917045e-01 -2.43748415e-02 -7.71576461e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016976782 0.020930481 -0.020755829 -0.023352948 -0.020429321 0.012523116 -0.003172067 -0.018826136 0.019169225 -0.001566922 -0.007119067 -0.010257436 0.029941344 0.008552520 0.017566856 -0.006950591 0.003939731 0.000802044 0.024462914 0.003499115 -0.012763407 -0.004949821 0.007513933 0.007600858 -0.007314574 0.006462719 0.013369433 0.005387096 -0.019937640 -0.002838741 -0.025001107 0.007248405 -0.006002573 -0.008906577 0.000054998 -0.005192109 -0.000595758 -0.001703251 0.003847732 -0.001108194 0.008992729 -0.012996030 0.004674346 0.002554867 -0.006618512 -0.000130087 -0.005204149 0.010212927 0.001756008 -0.007025397 0.014817928 -0.006494580 -0.006938500 -0.012492941 0.002623645 -0.003665282 0.005126071 -0.000022685 0.005129294 0.012024000 -0.008410680 -0.005252601 -0.007072144 0.000076276 -0.000478984 -0.017439486 0.014344211 -0.009472484 -0.004058615 0.005244800 0.016616120 0.004885156 -0.007510832 0.014557900 -0.003457522 0.029941344 0.011273237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.472134837220 -666.472159078038 -0.000024240818 -666.472158856546 0.000000221492 -666.472159397932 -0.000000541386 -666.472159417325 -0.000000019393 -666.472159423092 -0.000000005768 -666.472159423191 -0.000000000098 -666.472159423211 -0.000000000020 -666.472159423205 0.000000000005 -666.472159423 9 6.635325211224e+02 -3.181599834720e+03 1.042836859253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 2818572288 MDV= 2760905151 LenX= 2760905151 LenY= 2760883394 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= 10731 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 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 -18.788005 -18.787316 -18.779412 -18.770912 -18.761076 -13.974218 -10.011566 -9.974670 -9.967934 -9.963991 -9.956816 -9.942828 -0.988808 -0.955096 -0.941092 -0.934871 -0.921897 -0.810543 -0.723247 -0.696990 -0.636916 -0.590425 -0.564665 -0.540886 -0.502952 -0.484345 -0.473514 -0.463062 -0.442926 -0.438331 -0.428576 -0.406801 -0.389085 -0.379458 -0.368100 -0.352134 -0.345799 -0.317497 -0.310106 -0.305285 -0.294029 -0.276817 -0.261814 -0.248153 -0.236121 -0.225612 -0.222416 -0.183260 -0.001063 0.024456 0.033107 0.042237 0.064982 0.084192 0.089695 0.095752 0.108399 0.118630 0.126851 0.131683 0.142622 0.148231 0.155661 0.159959 0.170305 0.181003 0.182470 0.194716 0.204693 0.218824 0.226474 0.252640 0.276318 0.298637 0.307669 0.319300 0.335391 0.345750 0.356726 0.366837 0.370519 0.391603 0.402799 0.417680 0.435299 0.444091 0.459631 0.479798 0.489672 0.500368 0.549949 0.566544 0.604832 0.630122 0.632184 0.654891 0.683601 0.701597 0.748897 0.762989 0.768687 0.792974 0.809685 0.835202 0.847491 0.858538 0.870069 0.889212 0.900414 0.908489 0.936973 0.970168 0.974950 0.979541 1.002131 1.023586 1.042460 1.058017 1.088934 1.109193 1.121472 1.139975 1.174173 1.181238 1.235118 1.273009 1.340785 1.449221 1.489351 1.607465 1.663933 1.701449 1.771832 1.791883 22.386494 22.508514 22.553760 22.593451 22.633474 22.644683 31.490946 41.468199 41.490050 41.498599 41.541481 41.543734 29.117357 29.117107 29.118099 29.118130 29.118750 22.049043 15.960526 15.958702 15.957790 15.958401 15.958436 15.957753 2.370859 2.444430 2.519286 2.598066 2.680104 1.833506 1.817536 1.743948 1.760295 1.786935 1.713595 1.240113 1.651528 1.513268 1.432564 1.622395 1.362778 1.639611 1.590516 1.607637 1.429240 1.565786 1.524406 1.705886 1.497190 2.168195 2.037071 2.236758 2.109894 2.078549 2.363575 2.255664 2.273916 2.295967 2.252080 1.653019 1.833869 1.664218 1.410081 1.718383 1.805327 1.731736 1.887802 1.513669 1.807829 1.939074 1.455414 1.711466 1.505840 1.406927 1.817917 1.566770 1.581460 1.846607 2.130716 2.317021 2.064795 1.957137 2.172468 1.999855 2.075350 1.287783 1.457074 2.063856 1.335626 1.583864 1.804052 2.166120 2.157439 2.305072 2.179988 1.874257 1.737011 2.191617 2.392087 2.252417 2.466643 1.921340 2.076609 2.114354 2.105369 2.488520 2.509119 2.398569 2.409567 2.348451 2.600419 2.681927 2.602313 2.777025 2.834537 2.890887 3.007713 2.877103 3.043876 2.814488 3.095625 3.064047 2.877911 2.751336 2.871433 2.948218 2.683032 2.963822 2.686941 2.712103 2.913378 2.900635 2.731503 2.828291 2.685750 2.695138 3.015190 3.249584 3.396594 3.388406 3.182493 4.709923 4.668192 5.019244 5.121365 5.117515 57.414777 57.411162 57.402857 57.389119 57.374361 57.392832 80.073289 105.852210 105.850674 105.846999 105.845537 105.844851 6.635325211224D+02 PT5585.900S 2017-04-11T17:50:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.246956 -0.392483 -0.401667 -0.376911 -0.421659 -0.480945 -0.202693 -0.186468 -0.197660 -0.068284 -0.124695 -0.391422 0.273571 0.213471 0.263300 0.242590 0.183719 0.207503 0.213145 0.235773 0.278203 0.327742 0.339490 0.354273 0.359064 0.00000 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1.23512 1.27301 1.34079 1.44922 1.48935 1.60746 1.66393 1.70145 1.77183 1.79188 22.38649 22.50851 22.55376 22.59345 22.63347 22.64468 31.49095 41.46820 41.49005 41.49860 41.54148 41.54373 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 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 -18.78801 -18.78732 -18.77941 -18.77091 -18.76108 -13.97422 -10.01157 -9.97467 -9.96793 -9.96399 -9.95682 -9.94283 -0.98881 -0.95510 -0.94109 -0.93487 -0.92190 -0.81054 -0.72325 -0.69699 -0.63692 -0.59043 -0.56466 -0.54089 -0.50295 -0.48435 -0.47351 -0.46306 -0.44293 -0.43833 -0.42858 -0.40680 -0.38908 -0.37946 -0.36810 -0.35213 -0.34580 -0.31750 -0.31011 -0.30528 -0.29403 -0.27682 -0.26181 -0.24815 -0.23612 -0.22561 -0.22242 -0.18326 -0.00106 0.02446 0.03311 0.04224 0.06498 0.08419 0.08969 0.09575 0.10840 0.11863 0.12685 0.13168 0.14262 0.14823 0.15566 0.15996 0.17030 0.18100 0.18247 0.19472 0.20469 0.21882 0.22647 0.25264 0.27632 0.29864 0.30767 0.31930 0.33539 0.34575 0.35673 0.36684 0.37052 0.39160 0.40280 0.41768 0.43530 0.44409 0.45963 0.47980 0.48967 0.50037 0.54995 0.56654 0.60483 0.63012 0.63218 0.65489 0.68360 0.70160 0.74890 0.76299 0.76869 0.79297 0.80969 0.83520 0.84749 0.85854 0.87007 0.88921 0.90041 0.90849 0.93697 0.97017 0.97495 0.97954 1.00213 1.02359 1.04246 1.05802 1.08893 1.10919 1.12147 1.13998 1.17417 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85932 0.94415 0.91880 1.05595 1.08342 1.26487 0.28174 0.32142 0.42702 1.13237 0.85942 0.94865 0.91866 1.20810 1.19965 1.02360 0.45362 0.44053 0.23068 1.13237 0.85942 0.94737 0.92529 1.12713 1.07788 1.22720 0.33233 0.34798 0.44364 1.13232 0.85946 0.94592 0.90429 1.20707 0.96611 1.27838 0.44970 0.20471 0.47460 1.13236 0.85947 0.94845 0.90477 1.16031 0.96286 1.31268 0.43146 0.20844 0.51201 1.15926 0.83121 0.82593 0.80039 0.92522 0.96669 1.19980 0.21324 0.15502 0.53601 1.17443 0.81398 0.73939 0.56111 0.81350 0.80541 0.93068 0.07519 0.04693 0.22313 1.17444 0.81402 0.73963 0.56274 0.88785 0.75202 0.90833 0.11458 0.04297 0.17074 1.17435 0.81410 0.73470 0.52270 0.81518 0.87886 0.90635 0.01830 0.07415 0.13360 1.17446 0.81398 0.74638 0.53246 0.87700 0.73625 0.93396 0.02081 0.05161 0.17378 1.17458 0.81396 0.76087 0.53461 0.75980 0.78788 0.92330 0.09557 0.02835 0.20265 1.17438 0.81418 0.74051 0.62829 0.85559 0.81054 0.92957 0.11484 0.11480 0.17417 0.51113 0.21970 0.51259 0.28497 0.51039 0.26395 0.51062 0.24582 0.51201 0.28139 0.51212 0.29502 0.51517 0.27346 0.49821 0.21767 0.49492 0.20965 0.48916 0.18349 0.48937 0.16778 0.48264 0.15683 0.48022 0.16605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.289101 -0.415304 -0.420617 -0.422570 -0.432801 -0.612759 -0.183763 -0.167313 -0.072286 -0.060691 -0.081584 -0.356865 0.269168 0.202438 0.225658 0.243558 0.206602 0.192857 0.211361 0.284117 0.295423 0.327352 0.342853 0.360532 0.353734 0.00000 -7.09618312e-02 2.96145359e-01 -7.96176167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1804 0.7527 -2.0237 2.1667 -80.6275 -71.1936 -70.2751 -7.6132 1.1069 9.6095 -6.5954 2.8385 3.7570 -7.6132 1.1069 9.6095 -69.9672 56.2880 -15.8507 27.5656 -19.6152 -21.6426 -0.2316 -6.0443 -7.5420 -3.0838 -1748.7330 -933.2720 -149.4254 -124.1498 31.1435 -37.7104 51.8644 52.0598 -13.6317 -418.4349 -304.8028 -187.2323 -2.8640 6.7910 14.5969 0 -666.4721594 3.999E-9 5.79E-5 -4.9035259,2.1103191,2.7932069,-5.6602403,0.8229742,7.1444307 C01 [X(C6H13N1O5)] -0.0709618 0.2961454 -0.7961762 @ -0.000009406 -0.000045690 0.000036254 0.000114174 0.000016081 0.000067392 0.000080661 0.000057522 0.000037721 -0.000036783 -0.000078928 -0.000027198 0.000042221 -0.000026125 -0.000030084 -0.000183700 -0.000031412 0.000105234 -0.000112410 -0.000127226 -0.000088899 0.000007959 0.000008052 0.000057871 0.000228505 0.000102068 -0.000018211 -0.000047187 0.000109575 -0.000080161 0.000003515 0.000062188 -0.000024064 0.000038252 0.000001407 -0.000025736 0.000007508 -0.000012324 0.000033697 0.000023422 0.000039435 -0.000009097 -0.000020144 0.000028614 -0.000009822 -0.000004075 -0.000026307 0.000006587 -0.000019125 -0.000014195 0.000027591 0.000008671 0.000013260 -0.000007457 0.000013437 0.000011039 0.000007537 0.000003403 0.000035331 -0.000018607 -0.000030294 -0.000066556 0.000025718 -0.000045143 0.000022470 -0.000055414 -0.000009761 -0.000037813 -0.000055895 0.000003911 -0.000030473 0.000030196 -0.000057612 -0.000009994 0.000014845 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000000739 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2732.inp" -scrdir="/scratch/" chk=000000739-Freq.chk nprocshared=8 mem=31GB #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 000000739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000579 0.000136 0.039638 0.009926 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.528536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.7583100229 146 340 146 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253139 0.000000 3.773436 2.936378 0.000000 2.352626 4.860955 5.589873 0.000000 2.761077 6.299094 4.448782 4.841494 0.000000 3.754827 2.889709 4.841224 2.885903 6.395017 0.000000 2.912705 1.471536 2.414547 3.766764 4.998617 2.446731 0.000000 2.483377 2.512339 1.468297 4.225924 3.865108 3.823662 1.540443 0.000000 2.473969 2.468813 3.809995 2.396348 5.116353 1.464261 1.549778 2.565170 0.000000 1.482490 3.864554 2.480019 3.676930 2.468451 4.236018 2.538977 1.551755 2.941859 0.000000 1.481658 3.821927 4.220782 1.431440 4.107149 2.451285 2.528856 2.935904 1.536428 2.437657 0.000000 2.386921 5.086672 3.117577 4.733229 1.460089 5.707451 3.926202 2.586188 4.339585 1.535344 3.734622 0.000000 3.391222 2.035841 2.562424 4.148168 5.248517 2.610952 1.104650 2.167847 2.178296 2.850780 2.839747 4.298251 0.000000 2.752507 2.748670 2.143102 4.442111 4.104271 4.232959 2.184715 1.115751 2.882980 2.178383 3.382508 2.766329 3.087831 0.000000 2.667056 2.724695 4.181348 2.571859 5.293654 2.183757 2.177337 2.825642 1.120127 3.311237 2.133740 4.465607 3.090472 2.689826 0.000000 2.133633 4.190698 2.672152 3.975146 2.746861 4.345173 2.806408 2.182129 3.309043 1.112108 2.664914 2.180576 2.669005 3.094136 3.967887 0.000000 2.119390 4.162381 4.313053 2.122392 4.241298 2.687085 2.803978 3.295474 2.189991 2.649581 1.114579 4.005555 2.664502 4.018791 3.078509 2.388208 0.000000 2.671941 5.137723 3.448274 4.910611 2.130697 5.933044 4.163756 2.774919 4.484762 2.170908 4.071536 1.112792 4.774830 2.488131 4.331117 3.094835 4.598187 0.000000 3.366883 5.378915 2.885767 5.706571 2.053216 6.365427 4.335521 2.908894 5.052923 2.183359 4.584510 1.103305 4.560306 3.197111 5.264925 2.493216 4.699036 1.809134 0.000000 4.113918 3.806153 5.766075 2.626936 6.827367 1.023321 3.374902 4.636482 2.096299 4.876917 2.733894 6.285311 3.596184 4.936043 2.512748 5.029123 3.055002 6.457377 7.048002 0.000000 4.529308 2.466547 4.900986 3.871890 7.105930 1.024858 2.572312 4.074929 2.086814 4.798775 3.357132 6.264554 2.713817 4.436669 2.625503 4.919393 3.570484 6.440205 6.821776 1.715824 0.000000 4.358782 0.992115 3.197012 5.029584 6.373151 3.380128 2.022788 2.644341 2.754182 4.063585 4.120070 5.101716 2.867468 2.455376 2.594408 4.617412 4.675518 4.936347 5.446119 4.158917 3.001890 0.000000 4.142678 3.732190 0.989992 6.176965 4.292508 5.708819 3.275639 2.028221 4.563230 2.793636 4.860160 2.913429 3.532052 2.332561 4.780347 3.123492 5.027768 3.110346 2.454210 6.593407 5.795804 3.796058 0.000000 2.593770 5.719522 6.109795 0.990133 4.638536 3.746269 4.512831 4.798786 3.274910 3.952381 2.000275 4.832155 4.780935 5.070485 3.505614 4.132758 2.367263 5.101483 5.818280 3.463541 4.759008 5.920365 6.639903 0.000000 2.257592 6.255192 4.844626 4.063336 0.993457 5.958442 4.908995 3.984676 4.724505 2.533432 3.556907 1.984169 5.219548 4.176591 4.854164 2.891414 3.787638 2.443539 2.859328 6.262018 6.755488 6.316108 4.832513 3.773118 0.000000 C6H13NO5 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 0 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1164879 0.7660035 0.4765123 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= 4851 NPrTT= 24601 LenC2= 4605 LenP2D= 16024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.86D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.224773055284 -666.233275258697 -0.008502203414 -666.458372757472 -0.225097498775 -666.468326225162 -0.009953467690 -666.471894810281 -0.003568585119 -666.472226365588 -0.000331555307 -666.472232862912 -0.000006497324 -666.472235264521 -0.000002401609 -666.472165246919 0.000070017602 -666.472165423775 -0.000000176857 -666.472165435611 -0.000000011835 -666.472165471605 -0.000000035995 -666.472165473264 -0.000000001658 -666.472165473319 -0.000000000055 -666.472165473325 -0.000000000006 -666.472165473333 -0.000000000008 -666.472165473 16 6.635324509233e+02 -3.181599705540e+03 1.042836779121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 4160749568 MDV= 4103082187 LenX= 4103082187 LenY= 4103060430 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 8.54D+01 1.60D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 1.03D+01 3.88D-01. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 4.50D-02 2.35D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 2.29D-05 3.57D-04. 43 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 1.94D-09 4.79D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 1.99D-13 5.57D-08. 1 vectors produced by pass 6 Test12= 6.03D-15 1.28D-09 XBig12= 2.20D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.892 3.569 96.229 0.569 1.755 68.519 142.341 2.992 150.372 1.096 -2.289 119.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.600S 2017-04-13T03:00:33.000+02:00 -18.78802 -18.78731 -18.77942 -18.77092 -18.76107 -13.97422 -10.01157 -9.97468 -9.96793 -9.96399 -9.95681 -9.94283 -0.98881 -0.95510 -0.94109 -0.93487 -0.92190 -0.81055 -0.72325 -0.69699 -0.63692 -0.59042 -0.56466 -0.54089 -0.50296 -0.48435 -0.47351 -0.46306 -0.44293 -0.43833 -0.42857 -0.40680 -0.38908 -0.37945 -0.36810 -0.35214 -0.34580 -0.31750 -0.31011 -0.30529 -0.29403 -0.27682 -0.26182 -0.24816 -0.23612 -0.22561 -0.22241 -0.18326 -0.00107 0.02445 0.03310 0.04224 0.06498 0.08419 0.08969 0.09574 0.10839 0.11863 0.12685 0.13168 0.14262 0.14823 0.15565 0.15996 0.17030 0.18100 0.18247 0.19471 0.20469 0.21882 0.22647 0.25263 0.27632 0.29863 0.30765 0.31929 0.33537 0.34574 0.35673 0.36683 0.37050 0.39160 0.40279 0.41766 0.43531 0.44406 0.45963 0.47978 0.48965 0.50035 0.54995 0.56653 0.60482 0.63012 0.63217 0.65489 0.68361 0.70160 0.74889 0.76300 0.76869 0.79297 0.80969 0.83520 0.84750 0.85853 0.87007 0.88921 0.90042 0.90849 0.93697 0.97016 0.97494 0.97954 1.00213 1.02359 1.04246 1.05801 1.08892 1.10919 1.12147 1.13997 1.17416 1.18124 1.23512 1.27299 1.34078 1.44924 1.48934 1.60747 1.66393 1.70145 1.77183 1.79187 22.38649 22.50851 22.55376 22.59346 22.63347 22.64468 31.49094 41.46819 41.49006 41.49859 41.54148 41.54373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.289082 -0.415284 -0.420549 -0.422537 -0.432805 -0.612751 -0.183831 -0.167640 -0.072096 -0.060423 -0.081939 -0.356878 0.269217 0.202541 0.225627 0.243530 0.206673 0.192836 0.211357 0.284128 0.295431 0.327363 0.342850 0.360542 0.353720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O N C C C C C C -0.289082 -0.087921 -0.077698 -0.061996 -0.079085 -0.033192 0.085386 0.034901 0.153531 0.183107 0.124734 0.047316 0.00000 -2.45169359e-02 -2.55652512e-01 8.12761797e-01 9.98919245e+01 3.56908176e+00 9.62285608e+01 5.69141237e-01 1.75528620e+00 6.85190318e+01 -16.5370 -7.5240 -1.3428 -0.0008 -0.0003 0.0003 58.5258 81.2948 99.0113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.5162 81.2893 98.9933 142.1866 164.5469 187.4923 239.3355 253.4217 264.2480 278.3227 284.6404 312.3262 341.7245 371.0966 394.5508 412.2578 420.4152 453.3627 480.9083 522.9569 567.5750 592.4551 610.3715 677.1188 846.3618 909.3242 948.3224 977.0487 978.6255 1000.3441 1017.9454 1028.7011 1040.4297 1072.0709 1074.0012 1106.2643 1135.2790 1171.1045 1172.7249 1194.6916 1214.6632 1234.2985 1257.8847 1279.1688 1281.8984 1308.3070 1323.1220 1332.7524 1347.5842 1357.5453 1372.9985 1389.6464 1397.4658 1417.0592 1465.4682 1624.5040 2865.2950 2928.3782 2939.3623 2942.5043 2972.7049 3061.4507 3070.0714 3468.1427 3531.0313 3541.8657 3570.9011 3572.6572 3599.5172 5.7944 3.9304 3.5448 5.7926 2.6008 1.4180 2.5963 1.8299 3.4244 3.3089 1.8020 3.2364 1.6259 2.4120 2.4840 3.8034 1.9462 1.8274 2.0364 2.8988 3.8124 4.3382 3.3500 1.3463 2.6225 3.2551 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