Gaussian 09 GINC-KIMIK2106 CBGUSER 000007097 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.09879999999987 0 1 AuxInfo=1/0/N:16,17,11,13,14,15,10,12,9,8,4,5,6,7,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26OOOO1O1O1O1NCC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s6s7;s2s3;s1s9;s10;s1s8;s11s12;s2s4;s3s5;s14;s15;s9;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22399.inp" -scrdir="/scratch/" chk=000007097.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 000007097 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 1 1 2 2 3 3 4 5 6 7 8 9 9 10 11 11 12 13 14 15 16 16 16 17 17 17 10 12 9 14 9 15 14 15 8 8 12 10 18 11 13 19 13 20 16 17 21 22 23 24 25 26 1.342 1.3586 1.4425 1.3635 1.443 1.3636 1.2235 1.2233 1.266 1.2659 1.3959 1.5091 1.0975 1.3488 1.4153 1.0803 1.3755 1.081 1.4986 1.4985 1.0928 1.0938 1.0929 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 6 6 7 2 2 2 3 3 10 1 1 9 10 10 13 1 1 8 11 11 12 2 2 4 3 3 5 14 14 14 21 21 22 15 15 15 24 24 25 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 14 15 7 12 12 3 10 18 10 18 18 9 11 11 13 19 19 8 13 13 12 20 20 4 16 16 5 17 17 21 22 23 22 23 23 24 25 26 25 26 26 105.1143 116.3069 117.4365 120.6225 119.6908 119.6867 111.7291 106.3254 109.2876 107.8167 110.0004 111.6421 114.7098 113.2988 131.9913 104.8935 127.5786 127.5279 115.5186 110.561 133.9204 106.1324 127.2416 126.626 126.4513 109.4744 124.0743 126.6126 109.3762 124.0107 109.8272 109.3552 109.8366 108.5685 110.6537 108.5657 109.8519 109.8125 109.3644 110.6616 108.5186 108.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 14 14 14 9 9 15 15 15 9 9 6 6 7 7 2 2 3 3 18 18 1 1 9 9 10 10 19 19 1 1 8 8 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 10 10 12 12 9 9 9 14 14 9 9 9 15 15 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 9 11 8 13 3 10 18 4 16 2 10 18 5 17 1 13 1 13 1 11 1 11 1 11 13 19 13 19 12 20 12 20 11 20 11 20 21 22 23 21 22 23 24 25 26 24 25 26 -179.9407 -0.0012 179.9988 0.0047 -62.611 -179.9948 59.3642 -0.0067 179.9768 -176.4776 -59.9952 61.958 -0.0069 179.7481 -179.9933 -0.001 -0.0304 179.9619 -118.0278 62.0471 122.0157 -57.9094 1.0836 -178.8415 -0.0025 -179.9458 179.9235 -0.0198 0.0052 -179.9906 179.9485 -0.0473 -0.0063 179.9896 -179.9989 -0.003 -60.9689 179.9899 60.9465 119.0151 -0.0261 -119.0695 60.1946 -61.731 179.1953 -120.0426 118.0318 -1.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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= 6430 LenP2D= 21214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.92D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00143 0.00398 0.00768 0.00840 0.01560 0.01728 0.02055 0.02160 0.02250 0.02294 0.02321 0.02892 0.03286 0.04228 0.04533 0.06014 0.06572 0.07280 0.07430 0.07474 0.08218 0.09655 0.10243 0.15519 0.15923 0.15974 0.16004 0.16047 0.16383 0.16541 0.16600 0.17305 0.18433 0.20623 0.22484 0.23839 0.24225 0.24603 0.24990 0.25013 0.25099 0.25388 0.26064 0.27737 0.28137 0.29444 0.32522 0.32809 0.33550 0.33998 0.34230 0.34370 0.34430 0.34485 0.34519 0.34582 0.35892 0.35990 0.40850 0.41913 0.45010 0.46114 0.47397 0.48514 0.51039 0.53861 0.55399 0.76992 0.77307 0.91906 0.92450 RFO step: Lambda=-9.55465356D-09. 1 2 3 0.00258414 0.00000961 0.00000000 0.00000932 0.00000002 0.00000002 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 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 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 2.65573 2.64183 2.78135 2.69435 2.77213 2.70880 2.35225 2.34658 2.45296 2.43799 2.71952 2.81961 2.09366 2.62803 2.71704 2.05352 2.62520 2.05327 2.84843 2.84654 2.08609 2.07693 2.08516 2.08890 2.08151 2.07805 1.83916 2.01319 2.02619 2.18879 2.01996 2.07443 1.87708 1.87113 1.92441 1.90467 1.90872 1.97507 2.02357 1.92484 2.33476 1.86844 2.18939 2.22535 2.05949 1.94147 2.28223 1.85085 2.23863 2.19370 2.13338 1.91465 2.23514 2.13767 1.91224 2.23328 1.91898 1.91533 1.92135 1.91676 1.87138 1.91964 1.90086 1.93764 1.91686 1.87867 1.89735 1.93140 3.13202 -0.00494 -3.13742 0.00561 -1.38405 2.85289 0.69582 0.02862 -3.11846 2.25696 -2.00195 0.16708 0.18217 -2.95723 -3.13392 0.00590 0.00950 -3.13386 -1.35737 1.77821 2.89774 -0.24987 0.76826 -2.37935 0.00253 -3.14147 -3.13330 0.00589 0.00094 3.14092 -3.13818 0.00180 -0.00414 3.13901 3.13913 -0.00090 -1.06247 3.11063 0.99546 2.07323 -0.03686 -2.15203 1.40366 -0.66187 -2.80352 -1.73558 2.48207 0.34042 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00004 0.00012 -0.00014 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00007 -0.00010 0.00004 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00007 0.00005 0.00003 0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00013 -0.00011 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00032 0.00028 0.00004 0.00011 -0.00042 0.00028 0.00023 0.00008 -0.00006 -0.00012 -0.00014 -0.00018 -0.00022 0.00005 0.00008 0.00092 0.00097 0.00095 0.00013 0.00053 -0.00002 0.00006 -0.00006 0.00003 0.00027 0.00047 0.00030 0.00050 0.00034 0.00054 0.00000 -0.00007 -0.00020 -0.00026 -0.00007 0.00001 0.00000 0.00008 0.00012 0.00005 0.00004 -0.00003 0.00037 0.00033 0.00036 0.00040 0.00036 0.00039 0.00684 0.00674 0.00617 0.00726 0.00716 0.00659 -0.00001 0.00001 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00010 0.00019 -0.00012 -0.00009 -0.00013 -0.00005 -0.00005 0.00009 0.00012 0.00006 0.00002 -0.00002 0.00001 -0.00010 0.00004 -0.00006 0.00040 0.00036 0.00040 0.00037 0.00047 0.00043 -0.00016 -0.00001 -0.00012 0.00002 0.00027 0.00007 0.00012 -0.00008 -0.00029 -0.00009 -0.00018 0.00001 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 0.00010 0.00015 0.00012 0.00006 0.00011 0.00007 -0.00002 0.00001 -0.00017 0.00003 0.00012 -0.00013 0.00000 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00008 0.00009 0.00007 0.00001 -0.00007 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00011 -0.00011 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00033 0.00025 0.00006 0.00009 -0.00041 0.00031 0.00019 0.00006 0.00005 0.00007 -0.00026 -0.00027 -0.00035 0.00000 0.00003 0.00101 0.00108 0.00101 0.00015 0.00050 -0.00001 -0.00004 -0.00001 -0.00004 0.00067 0.00083 0.00070 0.00086 0.00080 0.00096 -0.00016 -0.00009 -0.00032 -0.00024 0.00020 0.00008 0.00012 0.00000 -0.00017 -0.00005 -0.00014 -0.00002 0.00031 0.00028 0.00030 0.00034 0.00031 0.00033 0.00694 0.00689 0.00628 0.00732 0.00726 0.00666 2.65571 2.64184 2.78118 2.69438 2.77224 2.70867 2.35224 2.34663 2.45296 2.43800 2.71952 2.81962 2.09367 2.62803 2.71705 2.05352 2.62520 2.05327 2.84842 2.84654 2.08608 2.07692 2.08517 2.08899 2.08142 2.07807 1.83915 2.01318 2.02617 2.18880 2.01995 2.07443 1.87700 1.87122 1.92448 1.90468 1.90865 1.97504 2.02358 1.92486 2.33474 1.86843 2.18942 2.22533 2.05948 1.94147 2.28223 1.85085 2.23862 2.19371 2.13337 1.91463 2.23517 2.13767 1.91235 2.23317 1.91898 1.91533 1.92133 1.91678 1.87137 1.91964 1.90053 1.93789 1.91692 1.87876 1.89694 1.93171 3.13221 -0.00488 -3.13737 0.00568 -1.38430 2.85261 0.69548 0.02862 -3.11843 2.25798 -2.00086 0.16809 0.18232 -2.95672 -3.13393 0.00586 0.00949 -3.13390 -1.35670 1.77904 2.89844 -0.24901 0.76906 -2.37839 0.00237 -3.14155 -3.13361 0.00565 0.00114 3.14100 -3.13806 0.00180 -0.00430 3.13896 3.13899 -0.00093 -1.06216 3.11091 0.99575 2.07357 -0.03655 -2.15170 1.41060 -0.65498 -2.79724 -1.72826 2.48934 0.34708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.013635 0.002584 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.219227e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 6 7 8 9 9 10 11 11 12 13 14 15 16 16 16 17 17 17 10 12 9 14 9 15 14 15 8 8 12 10 18 11 13 19 13 20 16 17 21 22 23 24 25 26 1.4054 1.398 1.4718 1.4258 1.4669 1.4334 1.2448 1.2418 1.298 1.2901 1.4391 1.4921 1.1079 1.3907 1.4378 1.0867 1.3892 1.0865 1.5073 1.5063 1.1039 1.0991 1.1034 1.1054 1.1015 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 10 9 9 6 6 7 2 2 2 3 3 10 1 1 9 10 10 13 1 1 8 11 11 12 2 2 4 3 3 5 14 14 14 21 21 22 15 15 15 24 24 25 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 14 15 7 12 12 3 10 18 10 18 18 9 11 11 13 19 19 8 13 13 12 20 20 4 16 16 5 17 17 21 22 23 22 23 23 24 25 26 25 26 26 105.3762 115.3472 116.0924 125.4084 115.7352 118.8563 107.5485 107.2076 110.2604 109.1297 109.3615 113.163 115.942 110.2851 133.7721 107.054 125.4429 127.5029 117.9999 111.2378 130.7623 106.0459 128.2642 125.6898 122.2339 109.7012 128.064 122.4794 109.5632 127.9573 109.9496 109.7401 110.0851 109.8224 107.2219 109.9875 108.9111 111.0187 109.8279 107.6401 108.7102 110.661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 14 14 14 9 9 15 15 15 9 9 6 6 7 7 2 2 3 3 18 18 1 1 9 9 10 10 19 19 1 1 8 8 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 10 10 12 12 9 9 9 14 14 9 9 9 15 15 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 9 11 8 13 3 10 18 4 16 2 10 18 5 17 1 13 1 13 1 11 1 11 1 11 13 19 13 19 12 20 12 20 11 20 11 20 21 22 23 21 22 23 24 25 26 24 25 179.4518 -0.2829 -179.7608 0.3216 -79.3 163.4584 39.8678 1.6395 -178.6747 129.3144 -114.7031 9.5731 10.4376 -169.4366 -179.5605 0.3381 0.5445 -179.5569 -77.7715 101.8838 166.028 -14.3166 44.0179 -136.3268 0.145 -179.9928 -179.5246 0.3376 0.0539 179.9617 -179.8046 0.1032 -0.237 179.8521 179.859 -0.0518 -60.8751 178.2258 57.0354 118.7873 -2.1118 -123.3022 80.424 -37.9223 -160.6301 -99.4414 142.2124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 234.09879999999987 AuxInfo=1/0/N:16,17,11,13,14,15,10,12,9,8,4,5,6,7,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26OOOO1O1O1O1NCC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s6s7;s2s3;s1s9;s10;s1s8;s11s12;s2s4;s3s5;s14;s15;s9;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.334197 0.000000 3.384906 2.388371 0.000000 5.011705 2.310438 2.892837 0.000000 3.011916 4.194919 2.312076 4.760918 0.000000 3.494757 6.569736 6.622469 8.478045 5.643088 0.000000 2.611242 5.795161 5.861329 7.318312 4.743807 2.199557 0.000000 2.329947 5.529972 5.586636 7.321895 4.642454 1.266036 1.265889 0.000000 2.402382 1.442472 1.443032 2.747074 2.774251 5.832135 4.924825 4.722574 0.000000 1.341953 2.362624 2.385885 4.216194 2.841321 4.446597 3.929783 3.444596 1.509126 0.000000 2.247629 3.091195 3.093330 5.132566 3.597706 4.298523 4.464523 3.617296 2.611550 1.348775 0.000000 1.358646 4.330357 4.375796 6.233210 3.814399 2.302657 2.302484 1.395932 3.551270 2.144192 2.230881 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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 1.13231 0.85924 0.96228 0.86884 1.01567 1.21688 1.23044 0.13889 0.41547 0.31543 1.13237 0.85923 0.95566 0.87082 1.06680 1.12804 1.25166 0.19559 0.33069 0.42585 1.13232 0.85931 0.94911 0.87121 1.22623 0.97941 1.25240 0.39450 0.10892 0.43066 1.13251 0.85916 0.97852 0.84600 1.21142 1.15383 1.02491 0.37462 0.31521 0.30396 1.13250 0.85916 0.97756 0.84615 1.05479 1.31197 1.02648 0.24215 0.42969 0.32373 1.13271 0.85885 0.98769 0.92840 0.99428 1.05512 1.25750 0.24211 0.36742 0.38155 1.13273 0.85882 0.98996 0.93020 1.38020 1.04232 0.87929 0.44219 0.36168 0.17168 1.15949 0.83058 0.89435 0.57771 1.00055 0.99977 0.97886 0.12307 0.30413 0.07341 1.17442 0.81397 0.75485 0.61412 0.83346 0.70419 0.98755 0.05405 -0.00115 0.19183 1.17430 0.81388 0.77464 0.30408 0.83635 0.86454 0.88125 -0.19888 0.21375 -0.07328 1.17425 0.81413 0.75107 0.50774 0.91516 0.81300 0.94955 0.06627 0.22176 0.11825 1.17420 0.81407 0.77909 0.20483 0.75879 0.94901 0.89148 -0.04038 0.18816 0.03041 1.17433 0.81415 0.75811 0.50253 0.93076 0.77748 0.93343 0.08282 0.21769 0.14039 1.17458 0.81402 0.81412 0.19406 0.79852 0.88737 0.78431 0.08630 0.05702 0.11491 1.17458 0.81402 0.81573 0.18856 0.84602 0.84861 0.77624 0.07952 0.04087 0.12578 1.17413 0.81429 0.72832 0.70801 0.94228 0.88650 0.93841 0.20359 0.16131 0.20350 1.17413 0.81430 0.72850 0.70711 0.93546 0.89685 0.93443 0.20082 0.16370 0.20073 0.50849 0.18926 0.50951 0.19950 0.50746 0.19649 0.50691 0.24386 0.50719 0.24007 0.50677 0.24114 0.50606 0.23421 0.50745 0.24749 0.50707 0.24195 -5.2776 0.7563 5.2480 7.4811 -120.5880 -86.6824 -95.6451 -3.8340 3.9287 -2.3763 -19.6162 14.2895 5.3267 -3.8340 3.9287 -2.3763 -87.5914 -3.0295 18.6252 -35.6917 5.4819 45.0992 3.2135 0.6308 2.1931 1.0813 -4582.8325 -1348.7615 -464.5997 -158.1386 -20.5821 34.7720 -31.6492 41.7422 9.0468 -766.7123 -780.9862 -337.3692 30.3367 -0.3004 3.9270 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 0 234.09879999999987 AuxInfo=1/0/N:16,17,11,13,14,15,10,12,9,8,4,5,6,7,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26OOOO1O1O1O1NCC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s6s7;s2s3;s1s9;s10;s1s8;s11s12;s2s4;s3s5;s14;s15;s9;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.047003 0.000000 3.689555 2.370694 0.000000 4.732283 2.339983 3.095408 0.000000 4.508275 3.961675 2.346994 3.491337 0.000000 3.584415 6.416526 6.914573 8.298676 7.686623 0.000000 2.720087 5.442256 6.400718 6.958049 6.873173 2.299991 0.000000 2.431962 5.326141 5.985777 7.098440 6.686600 1.298049 1.290130 0.000000 2.456808 1.471825 1.466948 2.734105 2.766949 5.937637 5.111268 4.870042 0.000000 1.405351 2.385769 2.410971 4.167411 3.685871 4.543103 4.094449 3.588654 1.492072 0.000000 2.294383 3.451980 2.974161 5.352655 4.437620 4.276606 4.557828 3.679967 2.651652 1.390692 0.000000 1.397996 4.206588 4.620656 6.077161 5.532645 2.319096 2.351073 1.439107 3.623963 2.229640 2.258609 0.000000 2.300276 4.438615 4.347041 6.428094 5.541350 2.912137 3.684478 2.571294 3.755491 2.274664 1.437796 1.389198 0.000000 4.221829 1.425789 3.052956 1.244755 4.153044 7.671959 6.427712 6.509891 2.448652 3.685296 4.820215 5.493469 5.829992 0.000000 4.565568 3.517581 1.433437 3.365770 1.241755 7.765589 7.163829 6.824775 2.460968 3.442466 4.002973 5.524037 5.300071 3.816159 0.000000 5.143464 2.398731 4.353142 2.476896 5.652129 8.317753 7.048711 7.195955 3.759180 4.754940 5.781692 6.304709 6.673659 1.507325 5.235961 0.000000 5.918994 4.568813 2.402033 4.270371 2.472232 8.979303 8.567542 8.127503 3.754828 4.670381 4.949034 6.765929 6.322303 4.736515 1.506322 5.995336 0.000000 2.692269 2.126758 2.111171 2.469193 2.281173 6.223675 5.089769 5.066205 1.107915 2.180421 3.446368 3.992124 4.374107 2.601011 2.484120 4.030399 3.941768 0.000000 3.338534 3.833844 2.847164 5.618836 4.509432 5.181611 5.637009 4.711956 3.059093 2.206260 1.086674 3.315799 2.269477 5.130980 3.838080 6.086136 4.476063 3.948745 0.000000 3.342880 5.448419 5.242414 7.479873 6.445378 2.816477 4.225476 2.969969 4.793197 3.332713 2.276569 2.207177 1.086541 6.857249 6.163320 7.643206 7.062944 5.435482 2.772263 0.000000 5.518036 2.667241 4.410689 3.169641 6.055297 8.548973 7.537156 7.523604 4.062533 4.951006 5.762440 6.544548 6.713444 2.150837 5.425682 1.103909 5.983689 4.576830 5.912023 7.602808 0.000000 6.067522 3.348679 5.077707 2.646800 6.088906 9.300311 7.894306 8.140293 4.579963 5.705806 6.786853 7.289652 7.706946 2.144537 5.752871 1.099062 6.421325 4.671522 7.069827 8.697024 1.802610 0.000000 4.867484 2.638985 4.904255 3.192456 6.199501 7.786029 6.423238 6.672454 4.029220 4.759529 5.804732 5.956263 6.482656 2.152188 5.884368 1.103421 6.797528 4.283205 6.264310 7.433274 1.776917 1.804032 0.000000 6.448807 4.590928 2.818681 3.928011 3.048987 9.682398 9.120970 8.764014 4.091994 5.219868 5.634119 7.408786 7.042552 4.463732 2.137810 5.582201 1.105400 4.264523 5.189438 7.832946 5.532895 5.863484 6.500058 0.000000 5.997354 4.740373 2.522193 4.907540 3.272627 8.819983 8.669623 8.082731 3.980945 4.647781 4.632766 6.670798 6.020487 5.131007 2.161598 6.280976 1.101490 4.427231 3.952472 6.644650 6.097496 6.822594 7.048347 1.781330 0.000000 6.601368 5.529775 3.331228 5.036224 2.665566 9.551851 9.157476 8.727857 4.582956 5.426856 5.669010 7.409563 6.969348 5.652017 2.145218 6.962337 1.099654 4.593292 5.203179 7.665773 7.018855 7.322942 7.760838 1.791928 1.810324 0.000000 0.7056520 0.2515558 0.2096360 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= 183 183 183 183 183 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 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= 6356 LenP2D= 20832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.86D-03 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -927.918949848268 -928.032170748915 -0.113220900647 -928.184122478403 -0.151951729489 -925.662995344344 2.521127134059 -928.134152969674 -2.471157625330 -928.350390945027 -0.216237975354 -928.283843336203 0.066547608825 -928.303166486282 -0.019323150079 -928.440191033756 -0.137024547474 -928.443349537217 -0.003158503462 -928.443829611490 -0.000480074273 -928.443984503826 -0.000154892336 -928.443998627649 -0.000014123823 -928.444114143478 -0.000115515829 -928.444109409425 0.000004734053 -928.444114440534 -0.000005031109 -928.444114640035 -0.000000199501 -928.444114710184 -0.000000070148 -928.444114726935 -0.000000016751 -928.444114728437 -0.000000001502 -928.444114728525 -0.000000000088 -928.444114728522 0.000000000003 -928.444114729 22 9.259120537926e+02 -4.650350634166e+03 1.559140952944e+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. -2.07636506e+00 2.97562056e-01 2.06473029e+00 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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005787335 0.004749610 -0.030186443 0.022755515 -0.013221373 0.015752711 -0.026539132 0.020147608 0.013812635 -0.006553584 -0.027899511 -0.023759481 0.033656024 0.008013231 -0.021523269 0.026403561 0.001352329 0.037140675 -0.014137079 0.000150886 -0.037966361 0.016739815 0.000834592 -0.011609015 0.032029954 0.006618224 -0.002723568 -0.062313034 0.001081112 -0.030118077 0.003376262 -0.000606047 0.033452675 0.008735296 -0.000103210 0.009594684 0.019681617 0.000709716 0.018084390 -0.030734827 0.030969558 0.006991761 -0.019490065 -0.035007993 0.011834222 -0.006500509 0.002220585 -0.001318357 0.001213453 -0.006483910 -0.001159524 0.001548633 -0.002397983 -0.005517525 -0.002721070 0.000233530 0.002609188 0.003911704 0.000211295 0.001832624 0.002648175 0.003734910 0.006920413 -0.003490787 -0.000411756 -0.001782440 0.004463748 0.006605816 0.002646090 -0.007896387 0.000716555 0.001871699 -0.005280027 0.000645153 0.006457043 0.002705407 -0.002862930 -0.001336747 0.062313034 0.016963402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.475916452616 -928.475928796250 -0.000012343634 -928.475928763162 0.000000033088 -928.475928816028 -0.000000052866 -928.475928829288 -0.000000013260 -928.475928850064 -0.000000020776 -928.475928850453 -0.000000000389 -928.475928850498 -0.000000000045 -928.475928850496 0.000000000002 -928.475928850 9 9.246166850383e+02 -4.575556316485e+03 1.522825843802e+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 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 -18.881893 -18.835496 -18.833984 -18.809311 -18.807171 -18.791112 -18.791015 -14.226874 -10.059373 -10.057938 -10.055118 -10.036361 -10.014511 -9.964728 -9.957278 -9.928840 -9.927598 -1.122331 -1.075652 -1.051104 -1.025306 -0.974510 -0.963161 -0.949668 -0.790781 -0.782920 -0.739756 -0.709482 -0.691081 -0.633572 -0.599539 -0.562955 -0.541088 -0.536951 -0.516833 -0.489955 -0.489128 -0.463630 -0.458556 -0.450838 -0.437538 -0.432861 -0.428412 -0.427170 -0.421393 -0.415896 -0.401779 -0.386149 -0.382021 -0.373382 -0.363319 -0.357471 -0.350109 -0.331417 -0.302738 -0.298026 -0.292132 -0.273356 -0.266398 -0.264779 -0.255473 -0.250288 -0.246992 -0.149972 -0.076942 -0.074016 -0.065804 -0.014093 0.010102 0.055069 0.062874 0.066596 0.080702 0.089614 0.091284 0.100162 0.103646 0.114443 0.117163 0.121658 0.134617 0.139949 0.147863 0.155169 0.156676 0.160595 0.171508 0.179655 0.199456 0.208071 0.225162 0.227692 0.232211 0.243476 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85920 0.96459 0.88559 1.01942 1.18588 1.20964 0.20316 0.37508 0.35938 1.13247 0.85917 0.95845 0.89575 1.05957 1.12116 1.22175 0.24893 0.32971 0.41044 1.13244 0.85923 0.95314 0.90222 1.22198 1.00930 1.17740 0.43092 0.19076 0.38311 1.13255 0.85913 0.97952 0.85912 1.20292 1.13367 1.03595 0.40307 0.30484 0.30833 1.13256 0.85912 0.98082 0.85499 1.07675 1.24121 1.05423 0.36272 0.42106 0.22415 1.13279 0.85880 0.99290 0.93483 0.96130 1.16419 1.15212 0.24380 0.40415 0.36244 1.13280 0.85877 0.99546 0.93366 1.32625 1.04231 0.90644 0.43030 0.33537 0.22436 1.15961 0.83054 0.89140 0.62989 0.97737 0.98407 0.96704 0.12861 0.25396 0.12727 1.17446 0.81399 0.75147 0.63706 0.82764 0.70616 0.97652 0.03740 -0.00496 0.16960 1.17444 0.81390 0.77590 0.36148 0.86896 0.80805 0.84752 -0.15210 0.12242 0.02627 1.17434 0.81416 0.75424 0.53285 0.88006 0.85318 0.89869 0.04238 0.21623 0.15917 1.17434 0.81409 0.77803 0.25196 0.74331 0.90964 0.88916 -0.02263 0.11445 0.07294 1.17437 0.81417 0.75915 0.50868 0.92794 0.80618 0.88498 0.12224 0.15984 0.14556 1.17473 0.81399 0.81845 0.22623 0.77552 0.88141 0.75586 0.08448 0.03789 0.10954 1.17474 0.81398 0.81819 0.22444 0.76757 0.79663 0.84324 0.12920 0.05979 0.05792 1.17416 0.81433 0.72718 0.72134 0.93452 0.87262 0.94428 0.20071 0.15272 0.20797 1.17416 0.81435 0.72809 0.71448 0.91274 0.91366 0.92447 0.19311 0.18275 0.18790 0.49549 0.20934 0.50676 0.20657 0.50392 0.20077 0.50129 0.24316 0.50433 0.24422 0.50121 0.23879 0.49967 0.23640 0.50376 0.24622 0.50397 0.24313 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 O O O O O O O N C C C C C C C C C H H H H H H H H H -0.194358 -0.237399 -0.260495 -0.219104 -0.207611 -0.207319 -0.185712 0.050239 -0.089329 0.353152 -0.325302 0.274706 -0.303119 0.321911 0.314288 -0.749839 -0.745706 0.295161 0.286674 0.295307 0.255554 0.251448 0.259995 0.263934 0.250022 0.252903 0.00000 -1.74238636e+00 -7.63911977e-01 2.05486941e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4287 -1.9417 5.2230 7.1178 -107.6558 -92.4334 -100.2439 -14.3759 0.0400 -5.3948 -7.5448 7.6776 -0.1329 -14.3759 0.0400 -5.3948 -111.0461 -50.6269 7.6969 -63.3442 -53.5246 36.2467 20.4801 -14.5064 22.6579 21.6815 -4470.5229 -1726.6396 -510.8021 -788.0371 -146.4632 -500.7967 44.1514 -90.9200 72.5007 -946.6489 -789.1988 -426.4566 31.2117 -35.6801 -201.5451 0 -928.4759289 5.759E-9 7.436E-6 -5.60934,5.7081215,-0.0987815,-10.688162,0.0297374,-4.0108957 C01 [X(C9H9N1O7)] -1.7423864 -0.763912 2.0548694 @ -0.000006629 0.000002899 0.000003536 0.000010057 -0.000021244 -0.000006621 -0.000005172 -0.000006215 0.000001682 -0.000000553 -0.000001084 -0.000003899 -0.000000839 0.000007159 -0.000004221 0.000000907 -0.000003426 0.000005313 0.000001329 0.000000230 0.000000381 0.000000761 -0.000001161 0.000009646 -0.000014304 0.000027081 0.000004439 0.000012628 -0.000001999 -0.000008457 -0.000007057 0.000002493 0.000007534 -0.000000447 -0.000001193 0.000004801 0.000003706 -0.000008630 -0.000002684 0.000003898 0.000009140 0.000004408 0.000003728 -0.000008367 -0.000003958 0.000001013 0.000000745 -0.000001814 0.000021776 -0.000021014 -0.000004323 0.000001427 -0.000001626 -0.000001693 -0.000001143 -0.000001309 0.000001454 -0.000001515 -0.000004882 0.000003209 0.000000990 0.000000870 0.000000428 0.000002399 0.000002236 -0.000000271 0.000002520 0.000001510 0.000001971 -0.000010497 0.000005181 -0.000003449 -0.000015404 0.000013794 -0.000001721 -0.000003579 0.000008810 -0.000005691 234.09879999999987 AuxInfo=1/0/N:16,17,11,13,14,15,10,12,9,8,4,5,6,7,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26OOOO1O1O1O1NCC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s6s7;s2s3;s1s9;s10;s1s8;s11s12;s2s4;s3s5;s14;s15;s9;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000007097 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H9NO7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.09879999999987 0 1 AuxInfo=1/0/N:16,17,11,13,14,15,10,12,9,8,4,5,6,7,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26OOOO1O1O1O1NCC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s6s7;s2s3;s1s9;s10;s1s8;s11s12;s2s4;s3s5;s14;s15;s9;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22061.inp" -scrdir="/scratch/" chk=000007097-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007097 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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| 0.000096 0.000028 0.110521 0.032233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.974564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.6378104689 188 444 188 63 63 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 0 234.09879999999987 AuxInfo=1/0/N:16,17,11,13,14,15,10,12,9,8,4,5,6,7,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26OOOO1O1O1O1NCC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s6s7;s2s3;s1s9;s10;s1s8;s11s12;s2s4;s3s5;s14;s15;s9;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.047003 0.000000 3.689555 2.370695 0.000000 4.732284 2.339983 3.095408 0.000000 4.508276 3.961676 2.346994 3.491337 0.000000 3.584415 6.416527 6.914573 8.298677 7.686624 0.000000 2.720087 5.442257 6.400718 6.958049 6.873173 2.299992 0.000000 2.431962 5.326141 5.985777 7.098441 6.686600 1.298049 1.290130 0.000000 2.456808 1.471825 1.466948 2.734105 2.766950 5.937637 5.111268 4.870043 0.000000 1.405351 2.385770 2.410972 4.167412 3.685872 4.543103 4.094449 3.588654 1.492073 0.000000 2.294383 3.451980 2.974160 5.352655 4.437620 4.276607 4.557828 3.679968 2.651652 1.390691 0.000000 1.397995 4.206588 4.620656 6.077161 5.532645 2.319096 2.351074 1.439108 3.623963 2.229639 2.258609 0.000000 2.300276 4.438614 4.347041 6.428094 5.541351 2.912137 3.684478 2.571295 3.755490 2.274663 1.437796 1.389198 0.000000 4.221830 1.425789 3.052956 1.244756 4.153044 7.671960 6.427712 6.509892 2.448652 3.685297 4.820215 5.493469 5.829993 0.000000 4.565568 3.517581 1.433437 3.365769 1.241755 7.765589 7.163829 6.824775 2.460968 3.442467 4.002973 5.524037 5.300071 3.816159 0.000000 5.143465 2.398731 4.353142 2.476896 5.652129 8.317754 7.048711 7.195955 3.759180 4.754941 5.781692 6.304709 6.673659 1.507324 5.235960 0.000000 5.918994 4.568813 2.402033 4.270372 2.472232 8.979303 8.567542 8.127503 3.754828 4.670381 4.949034 6.765928 6.322303 4.736515 1.506323 5.995336 0.000000 2.692269 2.126758 2.111171 2.469193 2.281174 6.223675 5.089769 5.066205 1.107916 2.180422 3.446368 3.992124 4.374107 2.601012 2.484120 4.030399 3.941769 0.000000 3.338534 3.833844 2.847164 5.618836 4.509432 5.181612 5.637010 4.711956 3.059093 2.206260 1.086675 3.315799 2.269477 5.130981 3.838080 6.086136 4.476062 3.948745 0.000000 3.342880 5.448419 5.242414 7.479873 6.445378 2.816476 4.225476 2.969969 4.793196 3.332712 2.276569 2.207176 1.086541 6.857250 6.163320 7.643206 7.062944 5.435482 2.772264 0.000000 5.518036 2.667241 4.410689 3.169641 6.055297 8.548974 7.537156 7.523604 4.062532 4.951006 5.762440 6.544548 6.713443 2.150836 5.425681 1.103909 5.983689 4.576830 5.912022 7.602807 0.000000 6.067522 3.348679 5.077707 2.646800 6.088906 9.300311 7.894306 8.140293 4.579962 5.705807 6.786853 7.289652 7.706946 2.144537 5.752871 1.099061 6.421326 4.671522 7.069827 8.697024 1.802609 0.000000 4.867484 2.638985 4.904255 3.192456 6.199500 7.786029 6.423238 6.672454 4.029220 4.759529 5.804732 5.956263 6.482655 2.152188 5.884368 1.103422 6.797528 4.283205 6.264310 7.433273 1.776917 1.804032 0.000000 6.448806 4.590928 2.818681 3.928011 3.048986 9.682398 9.120970 8.764014 4.091993 5.219868 5.634118 7.408786 7.042551 4.463732 2.137809 5.582200 1.105401 4.264523 5.189438 7.832945 5.532894 5.863484 6.500057 0.000000 5.997354 4.740373 2.522194 4.907540 3.272627 8.819983 8.669623 8.082731 3.980945 4.647782 4.632766 6.670798 6.020487 5.131008 2.161599 6.280976 1.101489 4.427231 3.952471 6.644650 6.097496 6.822595 7.048347 1.781331 0.000000 6.601369 5.529776 3.331228 5.036224 2.665566 9.551852 9.157476 8.727858 4.582956 5.426857 5.669011 7.409563 6.969349 5.652018 2.145218 6.962337 1.099655 4.593293 5.203178 7.665773 7.018855 7.322942 7.760838 1.791928 1.810324 0.000000 C9H9NO7 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 0 234.09879999999987 AuxInfo=1/0/N:16,17,11,13,14,15,10,12,9,8,4,5,6,7,2,3,1/E:(1,2)(5,6)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26OOOO1O1O1O1NCC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s6s7;s2s3;s1s9;s10;s1s8;s11s12;s2s4;s3s5;s14;s15;s9;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7056519 0.2515558 0.2096360 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= 6356 LenP2D= 20832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.86D-03 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -927.949223697587 -927.978875036201 -0.029651338614 -921.548071574085 6.430803462116 -927.951814852577 -6.403743278492 -928.359174421634 -0.407359569057 -927.825730210255 0.533444211378 -928.338736926851 -0.513006716596 -928.313438447560 0.025298479291 -928.472722716325 -0.159284268765 -928.475075826368 -0.002353110044 -928.475760574355 -0.000684747986 -928.475820395918 -0.000059821563 -928.475833584761 -0.000013188843 -928.475898117951 -0.000064533189 -928.475849536977 0.000048580974 -928.475898573016 -0.000049036039 -928.475902468184 -0.000003895168 -928.475902825375 -0.000000357190 -928.475902853067 -0.000000027692 -928.475902866997 -0.000000013930 -928.475902868326 -0.000000001329 -928.475902868394 -0.000000000067 -928.475902868441 -0.000000000047 -928.475902868426 0.000000000015 -928.475902868 24 9.246167803420e+02 -4.575556630399e+03 1.522826136719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207689. 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= 9.72D-15 1.23D-09 XBig12= 4.78D+02 1.47D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.72D-15 1.23D-09 XBig12= 3.63D+02 5.53D+00. 78 vectors produced by pass 2 Test12= 9.72D-15 1.23D-09 XBig12= 1.29D+00 1.41D-01. 78 vectors produced by pass 3 Test12= 9.72D-15 1.23D-09 XBig12= 1.22D-03 3.42D-03. 67 vectors produced by pass 4 Test12= 9.72D-15 1.23D-09 XBig12= 2.68D-07 5.64D-05. 12 vectors produced by pass 5 Test12= 9.72D-15 1.23D-09 XBig12= 2.23D-11 7.80D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.23D-09 XBig12= 7.66D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.766 -2.724 122.090 -0.913 15.207 104.879 341.788 1.971 221.353 17.345 70.310 252.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1258.300S 2017-04-14T09:32:17.000+02:00 -18.88189 -18.83550 -18.83399 -18.80931 -18.80716 -18.79112 -18.79101 -14.22687 -10.05937 -10.05794 -10.05512 -10.03636 -10.01449 -9.96472 -9.95726 -9.92884 -9.92760 -1.12233 -1.07565 -1.05110 -1.02531 -0.97451 -0.96316 -0.94967 -0.79078 -0.78292 -0.73975 -0.70948 -0.69108 -0.63357 -0.59954 -0.56296 -0.54109 -0.53695 -0.51683 -0.48995 -0.48912 -0.46363 -0.45856 -0.45083 -0.43754 -0.43286 -0.42841 -0.42716 -0.42139 -0.41589 -0.40178 -0.38615 -0.38202 -0.37338 -0.36332 -0.35747 -0.35011 -0.33142 -0.30273 -0.29802 -0.29213 -0.27335 -0.26640 -0.26477 -0.25547 -0.25029 -0.24698 -0.14997 -0.07694 -0.07401 -0.06580 -0.01409 0.01011 0.05507 0.06287 0.06661 0.08072 0.08962 0.09129 0.10018 0.10366 0.11445 0.11717 0.12166 0.13462 0.13995 0.14790 0.15516 0.15668 0.16060 0.17154 0.17966 0.19948 0.20809 0.22520 0.22774 0.23226 0.24352 0.24620 0.24750 0.25164 0.25905 0.26844 0.27531 0.29745 0.30193 0.31618 0.32195 0.32900 0.35134 0.35940 0.36786 0.38151 0.38541 0.39895 0.40617 0.41367 0.42797 0.45974 0.46983 0.47913 0.49010 0.50421 0.52699 0.54043 0.54979 0.55667 0.57890 0.60026 0.61870 0.62683 0.63218 0.63711 0.65270 0.67471 0.70559 0.71880 0.73492 0.74493 0.75249 0.77434 0.79422 0.81330 0.81829 0.82193 0.83231 0.83673 0.86463 0.87658 0.87910 0.90857 0.92049 0.93177 0.95171 0.97655 1.01570 1.03549 1.06639 1.07853 1.08131 1.12747 1.15396 1.16854 1.23974 1.27119 1.28595 1.31793 1.34028 1.54809 1.58045 1.61927 1.65231 1.70583 1.72518 1.78568 22.30178 22.33320 22.36311 22.38582 22.50965 22.57288 22.58476 22.59297 22.67964 31.32242 41.43888 41.45592 41.46651 41.48687 41.49341 41.51947 41.53802 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 O O O O O O O N C C C C C C C C C H H H H H H H H H -0.194409 -0.237456 -0.260527 -0.219116 -0.207632 -0.207345 -0.185724 0.050245 -0.089175 0.353276 -0.325321 0.274687 -0.303174 0.321951 0.314253 -0.749811 -0.745636 0.295167 0.286609 0.295318 0.255553 0.251444 0.259989 0.263922 0.250007 0.252902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O O N C C C C C C C C C -0.194409 -0.237456 -0.260527 -0.219116 -0.207632 -0.207345 -0.185724 0.050245 0.205992 0.353276 -0.038712 0.274687 -0.007856 0.321951 0.314253 0.017176 0.021196 0.00000 1.84041934e+00 -5.83266271e-01 -2.02844880e+00 1.86765764e+02 -2.72422127e+00 1.22089770e+02 -9.12749847e-01 1.52071711e+01 1.04879410e+02 -7.2620 -0.0007 -0.0006 0.0007 1.7256 4.1087 17.5423 32.3420 43.9966 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 17.5156 32.2387 43.9892 51.0181 59.6505 61.9421 80.9063 89.6777 94.3590 142.0993 159.5421 206.5908 214.0004 244.3902 281.8538 320.6145 326.0601 431.6328 464.1895 487.3960 542.6362 554.0895 565.4291 569.4833 581.7622 628.4019 647.4752 688.0346 735.9795 765.8635 816.2810 829.9628 872.9362 897.3450 908.0523 920.9555 936.2198 982.4494 984.3976 1005.7058 1018.8647 1042.3318 1043.2070 1134.3989 1162.6663 1163.9201 1185.0068 1210.1533 1257.9569 1306.1841 1333.3719 1359.8048 1371.5801 1385.4873 1387.3994 1451.3494 1451.6808 1451.9661 1453.6370 1507.9750 1579.7770 1674.0430 1691.8361 3008.7086 3010.4372 3021.5563 3098.4888 3101.3166 3145.4915 3147.0312 3245.2204 3262.4140 6.2677 7.5347 8.3134 1.3808 4.8808 5.1095 2.1975 5.1947 1.1172 8.5146 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