Gaussian 09 GINC-KIMIK2021 CBGUSER 000136563 EM64L-G09RevD.01 10-Jul-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 499.8983529999997 0 1 AuxInfo=1/0/N:21,6,7,8,1;22,9,10,11,2;23,12,13,14,3;24,15,16,17,4;25,18,19,20,5/E:5*(2,3,4)/CRV:5*5.1/rA:25P1P1P1P1P1FFFFFFFFFFFFFFFCCCCC/rB:;;;;;;;;;;;;;;;;;;;s1s6s7s8;s2s9s10s11;s3s12s13s14;s4s15s16s17;s5s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19311.inp" -scrdir="/scratch/" chk=000136563.chk nprocshared=4 mem=7GB #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 000136563 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 31 31 31 31 31 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 30.9737634 30.9737634 30.9737634 30.9737634 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 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 1 2 2 3 3 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2 3 21 4 22 5 23 5 24 25 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2.2816 2.2793 1.8372 2.2602 1.8268 2.275 1.8343 2.2644 1.822 1.8323 1.3323 1.3323 1.3322 1.3322 1.3324 1.3322 1.3321 1.3324 1.3323 1.3322 1.3323 1.3322 1.3322 1.3323 1.3323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 1 6 6 7 2 2 2 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 21 21 4 22 22 5 23 23 5 24 24 4 25 25 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 104.1924 95.0998 94.6375 102.0435 95.4188 101.964 99.2097 95.6099 95.2717 100.3962 100.737 97.5199 93.7306 95.9344 96.0451 105.8981 105.9186 105.9216 112.7776 112.7852 112.7865 105.8927 105.9154 105.9215 112.7768 112.7896 112.7903 105.8974 105.9143 105.9193 112.7818 112.7886 112.7851 105.8961 105.9128 105.9158 112.7853 112.7943 112.7813 105.8958 105.9211 105.92 112.7851 112.7792 112.7861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 21 21 2 2 21 21 2 2 2 3 3 3 1 1 22 22 1 1 1 4 4 4 1 1 23 23 1 1 1 5 5 5 2 2 24 24 2 2 2 5 5 5 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 22 22 22 22 22 22 5 5 5 5 23 23 23 23 23 23 5 5 5 5 24 24 24 24 24 24 25 25 25 25 25 25 4 22 4 22 5 23 5 23 6 7 8 6 7 8 5 24 5 24 9 10 11 9 10 11 4 25 4 25 12 13 14 12 13 14 3 25 3 25 15 16 17 15 16 17 18 19 20 18 19 20 1.6024 -101.8804 -94.4995 162.0177 35.2755 131.5593 131.7352 -131.9811 179.9983 60.009 -60.0022 75.2721 -44.7172 -164.7284 -38.3083 -138.1086 59.9661 -39.8342 179.9962 60.0121 -60.0019 76.4432 -43.5409 -163.5549 -57.4573 -153.9387 -154.0271 109.4915 179.9972 60.0055 -60.0008 -80.1821 159.8262 39.8199 59.6575 156.0359 162.089 -101.5326 179.9969 60.0026 -59.9969 77.8573 -42.137 -162.1365 -179.9926 60.0093 -60.0019 85.6033 -34.3948 -154.4059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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= 14535 NPrTT= 72910 LenC2= 11414 LenP2D= 32557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.49D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00496 0.00675 0.00729 0.00873 0.01087 0.01627 0.04859 0.06005 0.07268 0.08188 0.09089 0.09314 0.09704 0.10243 0.10309 0.10433 0.11050 0.11119 0.11360 0.11433 0.11474 0.11585 0.11911 0.12406 0.13259 0.13509 0.14207 0.14637 0.15130 0.15405 0.15775 0.16251 0.20541 0.21943 0.23513 0.23692 0.23746 0.24095 0.24406 0.24625 0.24943 0.24979 0.24996 0.25000 0.25000 0.25048 0.25147 0.25213 0.25331 0.25565 0.26245 0.27252 0.34849 0.46331 0.48740 0.57550 0.58836 0.58952 0.58963 0.58971 0.58982 0.58988 0.58993 0.59025 0.59047 0.59109 0.59284 0.60220 RFO step: Lambda=-1.33684270D-07. 1 2 0.00086331 0.00000046 0.00000044 0.00000021 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 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 4.53669 4.57836 3.68433 4.52277 3.69892 4.56834 3.69222 4.58289 3.70104 3.71096 2.65417 2.68735 2.65507 2.64764 2.67605 2.66480 2.66262 2.66085 2.66728 2.65976 2.66153 2.66626 2.66515 2.66821 2.66063 1.86167 1.62627 1.62442 1.73074 1.63175 1.85405 1.76433 1.62771 1.63760 1.76410 1.74133 1.69553 1.62363 1.61290 1.61676 1.92590 1.99442 1.92691 1.86629 1.88132 1.86430 1.93322 2.00944 1.89766 1.87717 1.87575 1.86520 1.90931 1.91272 2.02076 1.88022 1.86825 1.86740 1.89779 2.02561 1.91817 1.86366 1.87611 1.87666 1.90681 2.02506 1.91321 1.86598 1.87956 1.86773 0.21620 -1.65245 -1.42732 2.98722 0.44120 2.09139 2.08609 -2.54691 2.98189 0.87833 -1.22341 1.11621 -0.98735 -3.08909 -0.80459 -2.53845 0.87766 -0.85620 3.13216 0.99784 -1.09364 1.37636 -0.75796 -2.84944 -0.88811 -2.50721 -2.53017 2.13391 -2.93199 1.29342 -0.82005 -1.16302 3.06239 0.94892 1.06938 2.68482 2.84034 -1.82740 -2.91800 1.26478 -0.86878 1.57458 -0.52583 -2.65940 2.90586 0.79583 -1.32153 1.28018 -0.82984 -2.94720 0.00004 0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00006 0.00000 -0.00008 -0.00001 -0.00004 0.00000 -0.00001 -0.00009 -0.00003 -0.00004 0.00002 0.00011 -0.00003 -0.00012 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00011 0.00023 -0.00006 0.00011 -0.00002 0.00010 -0.00001 0.00036 0.00000 -0.00005 -0.00002 -0.00012 0.00000 -0.00003 0.00000 -0.00011 0.00001 -0.00002 -0.00009 -0.00005 -0.00012 0.00002 0.00015 -0.00004 -0.00018 0.00029 -0.00010 0.00008 -0.00025 0.00012 0.00003 0.00002 -0.00018 -0.00010 0.00019 -0.00009 -0.00012 0.00008 -0.00006 -0.00003 -0.00004 -0.00002 0.00004 0.00003 0.00000 0.00000 0.00015 -0.00018 -0.00002 0.00006 -0.00002 0.00002 -0.00007 0.00002 0.00001 0.00002 -0.00003 0.00005 0.00008 -0.00011 -0.00003 0.00005 -0.00001 0.00002 -0.00018 -0.00003 0.00022 0.00002 -0.00002 -0.00001 0.00041 0.00038 0.00033 0.00030 -0.00053 -0.00067 -0.00059 -0.00072 0.00015 0.00016 0.00014 -0.00014 -0.00013 -0.00015 -0.00015 -0.00004 -0.00010 0.00001 0.00002 -0.00003 0.00007 0.00025 0.00019 0.00030 0.00053 0.00055 0.00072 0.00075 -0.00072 -0.00072 -0.00081 -0.00073 -0.00073 -0.00081 -0.00008 -0.00014 -0.00017 -0.00023 0.00012 0.00006 0.00013 -0.00004 -0.00009 -0.00002 -0.00004 0.00010 -0.00003 -0.00011 0.00003 -0.00011 0.00013 0.00005 -0.00011 0.00012 -0.00007 0.00014 -0.00003 0.00017 0.00007 -0.00009 0.00004 -0.00006 0.00002 -0.00012 0.00001 -0.00005 0.00005 -0.00001 -0.00012 -0.00007 -0.00004 0.00009 0.00023 -0.00002 -0.00021 -0.00009 0.00007 -0.00010 0.00011 -0.00007 -0.00005 0.00008 0.00013 0.00019 0.00003 -0.00014 0.00015 -0.00004 -0.00006 -0.00023 0.00002 0.00001 -0.00008 0.00003 -0.00003 0.00005 -0.00008 -0.00003 0.00017 -0.00009 0.00004 0.00000 -0.00014 0.00005 0.00001 -0.00002 0.00007 0.00003 0.00016 0.00005 -0.00017 0.00001 0.00000 -0.00004 -0.00011 -0.00004 0.00012 -0.00007 0.00002 0.00008 -0.00021 -0.00016 -0.00012 -0.00006 0.00019 0.00042 0.00023 0.00046 -0.00015 -0.00021 -0.00022 -0.00006 -0.00012 -0.00013 0.00016 0.00003 0.00011 -0.00003 0.00007 0.00027 0.00017 -0.00001 0.00019 0.00009 -0.00008 0.00016 -0.00026 -0.00002 -0.00048 -0.00040 -0.00049 -0.00037 -0.00029 -0.00038 -0.00012 -0.00020 -0.00023 -0.00031 0.00035 0.00019 0.00034 0.00031 0.00014 0.00030 -0.00103 -0.00082 -0.00100 -0.00097 -0.00077 -0.00094 0.00024 0.00028 -0.00016 0.00023 -0.00009 0.00024 -0.00004 0.00053 0.00007 -0.00014 0.00002 -0.00018 0.00002 -0.00016 0.00002 -0.00016 0.00006 -0.00004 -0.00021 -0.00012 -0.00016 0.00011 0.00038 -0.00006 -0.00040 0.00019 -0.00003 -0.00002 -0.00015 0.00004 -0.00002 0.00010 -0.00004 0.00010 0.00022 -0.00023 0.00003 0.00003 -0.00013 -0.00026 -0.00002 -0.00001 -0.00003 0.00006 -0.00003 0.00005 0.00006 -0.00021 0.00014 -0.00003 0.00002 0.00002 -0.00021 0.00007 0.00003 0.00000 0.00004 0.00008 0.00024 -0.00006 -0.00020 0.00006 -0.00002 -0.00001 -0.00029 -0.00007 0.00034 -0.00004 0.00000 0.00007 0.00020 0.00023 0.00021 0.00024 -0.00034 -0.00024 -0.00036 -0.00026 0.00000 -0.00005 -0.00008 -0.00019 -0.00024 -0.00027 0.00002 -0.00001 0.00001 -0.00001 0.00010 0.00024 0.00024 0.00024 0.00039 0.00039 0.00044 0.00071 0.00046 0.00073 -0.00120 -0.00112 -0.00130 -0.00110 -0.00102 -0.00120 -0.00020 -0.00034 -0.00040 -0.00054 0.00047 0.00025 0.00048 0.00027 0.00005 0.00028 -0.00106 -0.00073 -0.00103 -0.00108 -0.00074 -0.00105 4.53693 4.57864 3.68417 4.52300 3.69883 4.56859 3.69218 4.58342 3.70110 3.71082 2.65419 2.68717 2.65508 2.64749 2.67607 2.66464 2.66268 2.66081 2.66707 2.65965 2.66136 2.66637 2.66553 2.66815 2.66023 1.86187 1.62624 1.62440 1.73060 1.63179 1.85404 1.76443 1.62767 1.63770 1.76433 1.74110 1.69556 1.62366 1.61277 1.61650 1.92588 1.99441 1.92688 1.86634 1.88128 1.86435 1.93328 2.00923 1.89780 1.87714 1.87577 1.86522 1.90910 1.91279 2.02079 1.88022 1.86828 1.86747 1.89803 2.02554 1.91797 1.86372 1.87610 1.87664 1.90651 2.02499 1.91355 1.86593 1.87956 1.86780 0.21640 -1.65222 -1.42710 2.98746 0.44086 2.09114 2.08573 -2.54717 2.98189 0.87828 -1.22349 1.11601 -0.98759 -3.08936 -0.80457 -2.53846 0.87767 -0.85622 3.13226 0.99808 -1.09340 1.37661 -0.75757 -2.84906 -0.88766 -2.50649 -2.52971 2.13464 -2.93320 1.29229 -0.82135 -1.16411 3.06137 0.94773 1.06918 2.68448 2.83995 -1.82794 -2.91753 1.26503 -0.86831 1.57485 -0.52578 -2.65912 2.90479 0.79510 -1.32256 1.27910 -0.83058 -2.94825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000024 0.003630 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.846648e-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 1 2 2 3 3 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2 3 21 4 22 5 23 5 24 25 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2.4007 2.4228 1.9497 2.3933 1.9574 2.4175 1.9538 2.4252 1.9585 1.9638 1.4045 1.4221 1.405 1.4011 1.4161 1.4102 1.409 1.4081 1.4115 1.4075 1.4084 1.4109 1.4103 1.412 1.4079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 1 6 6 7 2 2 2 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 21 21 4 22 22 5 23 23 5 24 24 4 25 25 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 106.6661 93.1782 93.0724 99.1644 93.4923 106.2295 101.0888 93.261 93.8279 101.0758 99.7711 97.1465 93.0271 92.4124 92.6338 110.3459 114.2719 110.4039 106.9303 107.7915 106.8168 110.7653 115.1327 108.7279 107.554 107.4724 106.8681 109.3954 109.5905 115.7811 107.7284 107.0427 106.9939 108.7351 116.0587 109.9033 106.78 107.4933 107.5245 109.2519 116.0276 109.6191 106.9126 107.6907 107.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 21 21 2 2 21 21 2 2 2 3 3 3 1 1 22 22 1 1 1 4 4 4 1 1 23 23 1 1 1 5 5 5 2 2 24 24 2 2 2 5 5 5 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 22 22 22 22 22 22 5 5 5 5 23 23 23 23 23 23 5 5 5 5 24 24 24 24 24 24 25 25 25 25 25 4 22 4 22 5 23 5 23 6 7 8 6 7 8 5 24 5 24 9 10 11 9 10 11 4 25 4 25 12 13 14 12 13 14 3 25 3 25 15 16 17 15 16 17 18 19 20 18 19 12.3875 -94.6784 -81.7792 171.1549 25.279 119.8277 119.5242 -145.9271 170.8497 50.3247 -70.096 63.9541 -56.571 -176.9916 -46.0997 -145.4427 50.2861 -49.0569 179.4598 57.1721 -62.6612 78.8598 -43.4278 -163.2612 -50.8848 -143.6524 -144.9682 122.2642 -167.9907 74.1072 -46.9855 -66.6359 175.4621 54.3694 61.271 153.8288 162.7396 -104.7026 -167.1888 72.4666 -49.7776 90.2165 -30.1281 -152.3723 166.4932 45.5977 -75.7181 73.3491 -47.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 499.8983529999997 AuxInfo=1/0/N:21,6,7,8,1;22,9,10,11,2;23,12,13,14,3;24,15,16,17,4;25,18,19,20,5/E:5*(2,3,4)/CRV:5*5.1/rA:25P1P1P1P1P1FFFFFFFFFFFFFFFCCCCC/rB:;;;;;;;;;;;;;;;;;;;s1s6s7s8;s2s9s10s11;s3s12s13s14;s4s15s16s17;s5s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281635 0.000000 2.279282 3.598762 0.000000 3.530807 2.260237 3.312651 0.000000 3.468537 3.476107 2.275034 2.264397 0.000000 2.547835 4.291239 3.319348 5.271150 5.342463 0.000000 2.548110 3.111486 2.891938 3.523521 4.293078 2.219124 0.000000 2.548122 3.111427 4.256200 4.711185 5.577812 2.219179 2.219134 0.000000 4.291399 2.538706 5.449124 3.504174 4.389707 6.643981 5.640626 5.384500 0.000000 3.112659 2.539170 3.767476 3.082694 2.737176 5.650446 4.988443 5.147447 2.219079 0.000000 3.112590 2.539188 4.877627 4.363975 4.664798 5.392387 5.146373 4.327583 2.219150 2.219272 0.000000 4.297079 5.826128 2.545107 5.371505 3.403370 5.116665 5.337422 6.511973 7.100506 4.986194 6.378558 0.000000 3.122400 5.226341 2.545604 5.640059 4.245559 3.568471 4.580505 5.095456 6.765569 4.830258 5.435152 2.219076 0.000000 3.122389 4.468581 2.545603 4.618247 2.849031 4.872619 5.078537 5.645896 5.297161 3.118835 4.364669 2.219070 2.219284 0.000000 5.861195 4.366290 5.362586 2.534524 3.411364 7.778923 6.019348 7.173972 4.153388 4.153258 5.819260 6.757546 7.576137 6.046623 0.000000 4.680515 3.245220 4.789699 2.534914 2.929805 7.027623 5.723641 6.315876 2.304617 2.173461 3.859667 6.108571 6.512913 4.739360 2.219119 0.000000 5.340369 3.245154 5.722170 2.534848 4.280650 7.301792 5.564632 6.107536 2.708876 3.791543 4.637411 7.607999 7.801981 6.432316 2.219102 2.219077 0.000000 5.892893 5.522075 4.298491 3.493142 2.543429 7.405224 5.997747 7.688114 6.091311 4.899575 6.963649 4.793575 6.331554 5.038054 3.017801 3.986573 4.942050 0.000000 4.821713 4.711468 3.127735 2.808181 2.543884 5.735975 4.163374 6.150508 6.167913 5.054691 6.690075 4.440919 5.523646 4.943381 3.773293 4.625470 4.997987 2.219116 0.000000 5.256930 5.772228 3.127622 4.225044 2.543898 6.290819 5.403535 7.190427 6.918413 5.213038 7.104764 2.933438 4.739396 4.013552 4.881893 5.211711 6.365099 2.219078 2.219221 0.000000 1.837197 3.053911 3.040978 4.168431 4.654714 1.332344 1.332269 1.332218 5.494990 4.767602 4.496939 5.292866 4.021325 4.713081 6.698227 5.960277 6.041087 6.738216 5.128520 6.003461 0.000000 3.054576 1.826837 4.350075 3.187146 3.668455 5.499254 4.763032 4.493813 1.332217 1.332353 1.332241 5.986205 5.469755 4.132864 4.487036 2.578008 3.424381 5.787346 5.635881 6.195558 4.454013 0.000000 3.062198 4.763522 1.834266 4.751351 3.050759 4.148320 4.502362 5.369917 6.118055 4.051989 5.170005 1.332089 1.332401 1.332288 6.445840 5.493474 6.921730 5.061243 4.510243 3.563605 4.237290 4.912157 0.000000 4.857033 3.156371 4.821579 1.821975 3.086575 6.923010 5.272226 6.115450 2.884451 3.106074 4.545183 6.472987 6.920876 5.422859 1.332159 1.332328 1.332170 3.705248 4.014349 5.134055 5.772806 3.218034 5.912533 0.000000 4.873894 4.886181 3.065106 3.059166 1.832252 6.171644 4.894405 6.666576 5.945876 4.531366 6.443963 3.761155 5.178988 4.199319 3.606754 4.159501 5.098892 1.332211 1.332277 1.332321 5.613240 5.385513 3.976359 3.894350 0.000000 0.1943241 0.1712761 0.1261479 -24.35784 -24.35680 -24.35543 -24.35504 -24.35459 -24.35402 -24.35353 -24.35325 -24.35296 -24.35250 -24.35245 -24.35211 -24.35071 -24.34858 -24.34682 -10.18698 -10.18479 -10.18361 -10.18045 -10.17779 -6.39699 -6.39629 -6.39226 -6.39186 -6.38908 -4.61423 -4.61336 -4.61315 -4.61276 -4.60939 -4.60877 -4.60870 -4.60818 -4.60697 -4.60597 -4.60582 -4.60543 -4.60176 -4.60153 -4.59889 -1.28895 -1.28207 -1.27974 -1.27912 -1.27822 -1.20240 -1.19824 -1.19551 -1.19542 -1.19440 -1.19282 -1.19212 -1.19115 -1.19096 -1.19024 -0.78014 -0.74121 -0.73873 -0.70792 -0.70518 -0.66770 -0.64999 -0.64605 -0.62047 -0.61678 -0.59429 -0.59299 -0.58631 -0.58490 -0.58407 -0.58261 -0.58129 -0.58084 -0.58040 -0.57967 -0.55442 -0.52445 -0.51613 -0.47411 -0.46994 -0.46507 -0.45731 -0.44860 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.41444 -76.41324 -76.40873 -76.40826 -76.40547 -24.35784 -24.35680 -24.35543 -24.35504 -24.35459 -24.35402 -24.35353 -24.35325 -24.35296 -24.35250 -24.35245 -24.35211 -24.35071 -24.34858 -24.34682 -10.18698 -10.18479 -10.18361 -10.18045 -10.17779 -6.39699 -6.39629 -6.39226 -6.39186 -6.38908 -4.61423 -4.61336 -4.61315 -4.61276 -4.60939 -4.60877 -4.60870 -4.60818 -4.60697 -4.60597 -4.60582 -4.60543 -4.60176 -4.60153 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0.89279 1.40901 1.11078 1.41783 0.48576 0.27540 0.48352 1.13098 0.86124 1.03121 0.89359 1.17407 1.34830 1.41597 0.31349 0.44797 0.48524 1.13098 0.86124 1.03042 0.89253 1.28452 1.36736 1.28800 0.40214 0.46288 0.37822 1.13098 0.86123 1.03182 0.89298 1.34629 1.19885 1.39160 0.42480 0.34443 0.47101 1.13098 0.86122 1.02908 0.89780 1.41065 1.40938 1.12574 0.47832 0.48354 0.27300 1.13098 0.86124 1.03058 0.89606 1.37318 1.20037 1.36521 0.44452 0.34271 0.45396 1.13098 0.86124 1.03141 0.89319 1.14833 1.38511 1.40442 0.30646 0.45831 0.48086 1.13098 0.86124 1.03047 0.89212 1.40011 1.38265 1.15747 0.48223 0.46491 0.29447 1.13098 0.86124 1.03086 0.89427 1.25802 1.30074 1.37974 0.38702 0.39215 0.46834 1.17446 0.81401 0.80148 0.33083 0.77726 0.74809 0.91432 0.07308 0.07157 0.11226 1.17443 0.81394 0.79499 0.36790 0.76579 0.73773 0.94263 0.07313 0.09037 0.10908 1.17445 0.81401 0.80134 0.32876 0.77556 0.75088 0.91522 0.07037 0.07037 0.11056 1.17445 0.81399 0.79992 0.35175 0.93156 0.74082 0.77369 0.08610 0.07516 0.10627 1.17444 0.81398 0.80055 0.33332 0.73594 0.90124 0.80703 0.07148 0.07477 0.10872 -0.1396 0.2130 -0.1137 0.2789 -176.6395 -178.3245 -179.1762 0.1109 0.3746 0.2845 1.4072 -0.2778 -1.1294 0.1109 0.3746 0.2845 -27.9319 -35.0743 -38.6122 -7.2174 -8.3264 -11.8023 -6.2275 -9.5025 -11.6906 4.5776 -4296.9120 -3700.4160 -1563.8217 -16.2162 46.0971 3.5920 -50.5828 41.1084 -17.2423 -1343.8824 -963.9403 -871.9991 0.3285 15.1283 -6.4887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499.8983529999997 AuxInfo=1/0/N:21,6,7,8,1;22,9,10,11,2;23,12,13,14,3;24,15,16,17,4;25,18,19,20,5/E:5*(2,3,4)/CRV:5*5.1/rA:25P1P1P1P1P1FFFFFFFFFFFFFFFCCCCC/rB:;;;;;;;;;;;;;;;;;;;s1s6s7s8;s2s9s10s11;s3s12s13s14;s4s15s16s17;s5s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400712 0.000000 2.422766 3.869032 0.000000 3.649898 2.393349 3.513506 0.000000 3.737226 3.720159 2.417464 2.425159 0.000000 2.770933 4.508150 3.373899 5.137981 5.451073 0.000000 2.846570 3.251641 3.342950 3.346810 4.502789 2.271192 0.000000 2.772228 3.456706 4.533375 4.837086 5.936055 2.269948 2.269903 0.000000 4.527511 2.781900 5.706948 3.948029 4.629887 7.103104 6.007233 6.036066 0.000000 3.372266 2.862030 3.978645 3.614335 3.085043 6.083975 5.446508 5.742973 2.272700 0.000000 3.334864 2.755420 5.108240 4.735245 4.994640 5.961397 5.581790 4.974573 2.266701 2.269972 0.000000 4.522972 5.982706 2.762464 5.588992 3.422631 5.697377 6.100972 7.025152 6.878938 4.661080 6.214772 0.000000 3.525075 5.647661 2.764963 6.040674 4.544404 4.342080 5.473769 5.743264 6.961010 4.899788 5.624398 2.275120 0.000000 3.254496 4.579321 2.865071 5.014970 3.362990 5.324016 5.659040 5.999506 5.113603 2.893555 4.097518 2.267874 2.266407 0.000000 6.284784 4.626562 5.867177 2.754549 3.866231 7.866501 5.950265 7.463074 4.723000 4.988555 6.424565 7.259341 8.291623 6.879020 0.000000 5.369447 3.777106 5.309355 2.871038 3.226890 7.593595 6.089328 7.114049 2.906273 3.070323 4.674994 6.277700 7.208985 5.384847 2.260365 0.000000 5.595911 3.372829 6.095745 2.776309 4.551658 7.450615 5.560380 6.441460 3.131141 4.302348 4.988315 7.803568 8.298243 6.775984 2.272796 2.274002 0.000000 6.155986 5.736021 4.501567 3.499419 2.769791 7.167464 5.782779 7.758611 6.586330 5.591017 7.508885 5.303422 6.835664 5.994526 3.323996 4.159064 5.177472 0.000000 5.023536 5.194016 3.219446 3.254392 2.878078 5.274802 4.075435 6.214579 6.935061 5.780113 7.293512 4.815761 5.772787 5.620664 4.538323 5.256077 5.764417 2.267439 0.000000 5.776384 6.257741 3.529147 4.519343 2.774044 6.489100 5.817312 7.672625 7.382014 5.754488 7.678490 3.583601 5.310638 5.001889 5.335735 5.496357 6.784004 2.275555 2.266992 0.000000 1.949665 3.175470 3.190194 4.050799 4.787858 1.404527 1.422085 1.405000 5.852990 5.119521 4.901952 5.764352 4.667109 5.020304 6.787803 6.469081 6.147142 6.606212 4.970585 6.327326 0.000000 3.188615 1.957384 4.503185 3.489711 3.883726 5.857925 5.035856 5.003468 1.401072 1.416106 1.410150 5.771553 5.626564 3.930671 5.023451 3.308067 3.735355 6.225829 6.208817 6.645460 4.693546 0.000000 3.197787 4.892995 1.953841 4.955608 3.208158 4.584903 5.105815 5.746643 6.023571 3.873999 5.077712 1.408999 1.408062 1.411464 7.008597 5.918244 7.171831 5.571254 4.800870 4.207445 4.565969 4.778566 0.000000 5.151441 3.339891 5.136582 1.958504 3.301350 7.016869 5.220989 6.438214 3.379437 3.750724 5.028446 6.650824 7.413010 5.900612 1.407487 1.408418 1.410926 3.840203 4.620942 5.425394 5.843986 3.635159 6.185306 0.000000 5.080766 5.146545 3.178066 3.189892 1.963754 5.960544 4.871371 6.800684 6.368782 5.038691 6.868903 4.122760 5.512369 4.936588 4.076720 4.434033 5.465846 1.410336 1.411958 1.407943 5.543547 5.722001 4.318965 4.143904 0.000000 0.1625545 0.1454364 0.1185500 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= 268 268 268 268 268 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 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= 14535 NPrTT= 72910 LenC2= 11046 LenP2D= 31212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.09D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 269 269 270 270 270 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3391.93464464087 -3391.95770455453 -0.023059913661 -3392.24622629639 -0.288521741860 -3392.24846503423 -0.002238737841 -3392.24899447772 -0.000529443490 -3392.24920080627 -0.000206328549 -3392.24920982430 -0.000009018028 -3392.24882047773 0.000389346562 -3392.24882313842 -0.000002660681 -3392.24882261007 0.000000528342 -3392.24882363688 -0.000001026802 -3392.24882365644 -0.000000019561 -3392.24882365752 -0.000000001086 -3392.24882365773 -0.000000000211 -3392.24882365777 -0.000000000036 -3392.24882366 15 3.385102891965e+03 -1.620908260012e+04 5.359179709499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825430. IVT= 274380 IEndB= 274380 NGot= 939524096 MDV= 49019607 LenX= 49019607 LenY= 48935066 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49355913e-02 8.38115877e-02 -4.47202171e-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 15 15 15 15 15 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 -0.006173158 0.004716097 -0.057188460 0.011686775 0.024148439 0.056908169 0.001378874 -0.006229934 0.061029572 0.038719940 -0.004207268 0.060145380 -0.006429105 0.018923878 -0.058387804 0.064342990 -0.008656507 0.018441878 -0.016539508 -0.024228978 0.076259332 0.005030895 0.061299603 0.029943224 -0.056193764 0.033640970 -0.023233304 0.014579430 -0.042250940 -0.071965902 0.022604327 0.041116084 -0.049699477 0.014110439 -0.062802311 -0.022821556 0.063182615 0.017605216 -0.023840797 -0.020114240 0.012746842 -0.078171010 -0.050751883 -0.044605440 0.004295649 -0.049509887 -0.013752954 -0.063662832 -0.049451842 0.048717372 0.014331067 -0.055550053 -0.039877831 0.004832389 0.005511980 -0.017519395 0.081368891 0.036743601 -0.060255583 -0.004226382 -0.028491697 -0.013300370 -0.062920453 0.024439977 -0.000360052 0.059107778 -0.030205672 0.019545852 0.058998386 0.057147511 -0.003323098 0.023694867 0.009931456 0.058910308 -0.033238606 0.081368891 0.040674623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3392.44424201117 -3392.44426279851 -0.000020787343 -3392.44426117251 0.000001625993 -3392.44426353109 -0.000002358580 -3392.44426356181 -0.000000030720 -3392.44426357552 -0.000000013705 -3392.44426357649 -0.000000000970 -3392.44426357653 -0.000000000040 -3392.44426357660 -0.000000000071 -3392.44426358 9 3.380608649512e+03 -1.566309932544e+04 5.088950732400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825430. IVT= 274380 IEndB= 274380 NGot= 939524096 MDV= 49019607 LenX= 49019607 LenY= 48935066 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.458576 -76.458529 -76.455762 -76.455189 -76.454773 -24.352501 -24.351925 -24.351814 -24.351355 -24.351003 -24.350905 -24.349610 -24.348661 -24.347460 -24.347019 -24.346676 -24.345908 -24.345776 -24.345740 -24.345134 -10.195751 -10.195379 -10.193987 -10.190404 -10.188761 -6.434382 -6.434240 -6.431615 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0.46016 0.87349 0.68706 0.70546 0.11005 0.07241 0.09613 1.17497 0.81386 0.80468 0.46422 0.68415 0.81576 0.76217 0.07112 0.09411 0.10853 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 P P P P P F F F F F F F F F F F F F F F C C C C C 0.211564 0.227001 0.193562 0.204495 0.211852 -0.133257 -0.148311 -0.133589 -0.128690 -0.139473 -0.135964 -0.139489 -0.138587 -0.136553 -0.131963 -0.131754 -0.141116 -0.141108 -0.136921 -0.137317 0.199508 0.188600 0.212391 0.198693 0.206426 0.00000 1.75760126e-01 4.02009302e-01 2.11504833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4467 1.0218 0.5376 1.2380 -186.7401 -183.8051 -187.3963 0.2850 -0.7427 1.8136 -0.7596 2.1754 -1.4158 0.2850 -0.7427 1.8136 -17.5466 -17.8269 -31.6565 -9.0345 -11.2899 -10.1388 -20.4545 -13.0075 -14.3362 -10.5247 -4718.7368 -4038.4192 -2300.8466 3.1690 94.7849 -7.4349 35.8891 73.7060 33.9306 -1447.6191 -1176.9191 -1071.6239 4.4460 29.0332 -6.1321 0 -3392.4442636 4.642E-9 4.329E-5 -0.5647521,1.6173498,-1.0525977,0.2119069,-0.5521502,1.3483346 C01 [X(C5F15P5)] 0.1757601 0.4020093 0.2115048 @ 0.000037656 0.000037221 0.000017160 -0.000046763 0.000024087 -0.000032729 0.000009823 -0.000038124 -0.000006930 -0.000012863 0.000013537 0.000043965 -0.000037036 -0.000055111 -0.000019262 0.000018513 0.000001311 -0.000004095 0.000038854 0.000028505 -0.000046575 0.000012446 0.000005894 -0.000015804 0.000073663 -0.000034274 0.000016306 -0.000011124 0.000003218 0.000012208 -0.000027871 -0.000038973 0.000003796 -0.000003055 -0.000010745 0.000016838 -0.000014566 -0.000008916 -0.000004391 0.000027661 -0.000052501 0.000065923 0.000009389 0.000027814 -0.000009292 0.000004071 0.000017789 0.000046224 0.000008972 0.000025597 0.000008616 -0.000103296 -0.000017284 0.000022892 -0.000012309 0.000006881 -0.000023915 -0.000067133 0.000090563 0.000056079 -0.000049759 -0.000039067 0.000007632 -0.000024691 0.000065450 -0.000014098 -0.000017520 0.000061213 -0.000064934 -0.000017973 -0.000062279 -0.000029627 0.000204911 -0.000051806 -0.000045988 499.8983529999997 AuxInfo=1/0/N:21,6,7,8,1;22,9,10,11,2;23,12,13,14,3;24,15,16,17,4;25,18,19,20,5/E:5*(2,3,4)/CRV:5*5.1/rA:25P1P1P1P1P1FFFFFFFFFFFFFFFCCCCC/rB:;;;;;;;;;;;;;;;;;;;s1s6s7s8;s2s9s10s11;s3s12s13s14;s4s15s16s17;s5s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000136563 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C5F15P5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 499.8983529999997 0 1 AuxInfo=1/0/N:21,6,7,8,1;22,9,10,11,2;23,12,13,14,3;24,15,16,17,4;25,18,19,20,5/E:5*(2,3,4)/CRV:5*5.1/rA:25P1P1P1P1P1FFFFFFFFFFFFFFFCCCCC/rB:;;;;;;;;;;;;;;;;;;;s1s6s7s8;s2s9s10s11;s3s12s13s14;s4s15s16s17;s5s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21189.inp" -scrdir="/scratch/" chk=000136563-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136563 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 31 31 31 31 31 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 30.9737634 30.9737634 30.9737634 30.9737634 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 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| 0.000368 0.000101 0.102304 0.034649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.441950e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3801.0956275270 290 660 290 120 120 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 0 499.8983529999997 AuxInfo=1/0/N:21,6,7,8,1;22,9,10,11,2;23,12,13,14,3;24,15,16,17,4;25,18,19,20,5/E:5*(2,3,4)/CRV:5*5.1/rA:25P1P1P1P1P1FFFFFFFFFFFFFFFCCCCC/rB:;;;;;;;;;;;;;;;;;;;s1s6s7s8;s2s9s10s11;s3s12s13s14;s4s15s16s17;s5s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400712 0.000000 2.422766 3.869032 0.000000 3.649897 2.393350 3.513506 0.000000 3.737226 3.720159 2.417465 2.425158 0.000000 2.770933 4.508150 3.373899 5.137982 5.451073 0.000000 2.846570 3.251642 3.342950 3.346810 4.502789 2.271192 0.000000 2.772228 3.456706 4.533374 4.837087 5.936055 2.269947 2.269903 0.000000 4.527511 2.781900 5.706949 3.948029 4.629887 7.103105 6.007234 6.036067 0.000000 3.372265 2.862030 3.978645 3.614335 3.085042 6.083975 5.446508 5.742973 2.272701 0.000000 3.334865 2.755421 5.108240 4.735246 4.994640 5.961398 5.581791 4.974574 2.266701 2.269972 0.000000 4.522971 5.982705 2.762464 5.588992 3.422631 5.697378 6.100972 7.025151 6.878938 4.661079 6.214772 0.000000 3.525075 5.647661 2.764962 6.040673 4.544404 4.342081 5.473768 5.743264 6.961010 4.899787 5.624398 2.275119 0.000000 3.254496 4.579321 2.865071 5.014969 3.362990 5.324016 5.659040 5.999507 5.113603 2.893555 4.097518 2.267873 2.266407 0.000000 6.284783 4.626562 5.867177 2.754549 3.866231 7.866500 5.950265 7.463074 4.723000 4.988555 6.424565 7.259341 8.291622 6.879019 0.000000 5.369447 3.777106 5.309356 2.871039 3.226890 7.593596 6.089329 7.114049 2.906273 3.070324 4.674995 6.277700 7.208985 5.384847 2.260365 0.000000 5.595911 3.372830 6.095745 2.776309 4.551658 7.450615 5.560381 6.441461 3.131142 4.302349 4.988316 7.803569 8.298243 6.775984 2.272796 2.274002 0.000000 6.155986 5.736021 4.501567 3.499419 2.769791 7.167464 5.782779 7.758611 6.586329 5.591016 7.508885 5.303422 6.835664 5.994525 3.323995 4.159063 5.177472 0.000000 5.023536 5.194017 3.219446 3.254392 2.878079 5.274803 4.075436 6.214579 6.935062 5.780113 7.293512 4.815760 5.772787 5.620663 4.538324 5.256078 5.764418 2.267439 0.000000 5.776384 6.257742 3.529148 4.519343 2.774045 6.489101 5.817313 7.672625 7.382014 5.754489 7.678491 3.583601 5.310637 5.001888 5.335736 5.496358 6.784005 2.275556 2.266992 0.000000 1.949665 3.175470 3.190194 4.050799 4.787858 1.404527 1.422085 1.405000 5.852991 5.119521 4.901953 5.764351 4.667109 5.020304 6.787802 6.469081 6.147142 6.606211 4.970585 6.327326 0.000000 3.188615 1.957384 4.503185 3.489712 3.883725 5.857926 5.035856 5.003469 1.401072 1.416106 1.410150 5.771553 5.626563 3.930671 5.023451 3.308068 3.735356 6.225829 6.208818 6.645461 4.693545 0.000000 3.197786 4.892995 1.953841 4.955608 3.208158 4.584903 5.105815 5.746643 6.023571 3.873999 5.077712 1.408999 1.408061 1.411464 7.008597 5.918244 7.171832 5.571255 4.800870 4.207445 4.565969 4.778566 0.000000 5.151441 3.339891 5.136583 1.958505 3.301350 7.016869 5.220989 6.438215 3.379437 3.750724 5.028446 6.650825 7.413010 5.900612 1.407487 1.408418 1.410925 3.840203 4.620943 5.425395 5.843986 3.635159 6.185307 0.000000 5.080765 5.146545 3.178066 3.189891 1.963754 5.960544 4.871371 6.800684 6.368782 5.038690 6.868903 4.122759 5.512368 4.936587 4.076720 4.434033 5.465846 1.410336 1.411958 1.407943 5.543546 5.722001 4.318965 4.143905 0.000000 C5F15P5 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 0 499.8983529999997 AuxInfo=1/0/N:21,6,7,8,1;22,9,10,11,2;23,12,13,14,3;24,15,16,17,4;25,18,19,20,5/E:5*(2,3,4)/CRV:5*5.1/rA:25P1P1P1P1P1FFFFFFFFFFFFFFFCCCCC/rB:;;;;;;;;;;;;;;;;;;;s1s6s7s8;s2s9s10s11;s3s12s13s14;s4s15s16s17;s5s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.1625545 0.1454364 0.1185500 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= 14535 NPrTT= 72910 LenC2= 11046 LenP2D= 31212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.09D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 269 269 270 270 270 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3392.01154459984 -3391.89046194724 0.121082652597 -3392.44035969982 -0.549897752581 -3392.44126327474 -0.000903574916 -3392.44348451254 -0.002221237805 -3392.44405341216 -0.000568899619 -3392.44407992579 -0.000026513627 -3392.44408555976 -0.000005633972 -3392.44411527030 -0.000029710543 -3392.44411663005 -0.000001359745 -3392.44411623740 0.000000392644 -3392.44411680512 -0.000000567719 -3392.44411682557 -0.000000020445 -3392.44411682592 -0.000000000349 -3392.44411682601 -0.000000000089 -3392.44411682610 -0.000000000095 -3392.44411683 16 3.380609413390e+03 -1.566310113560e+04 5.088951977854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825890. IVT= 274840 IEndB= 274840 NGot= 939524096 MDV= 49019147 LenX= 49019147 LenY= 48934606 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= 42195 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902559250. 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= 42195 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= 2.62D-14 1.28D-09 XBig12= 6.13D+02 8.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.62D-14 1.28D-09 XBig12= 2.27D+02 2.62D+00. 75 vectors produced by pass 2 Test12= 2.62D-14 1.28D-09 XBig12= 2.49D+00 2.65D-01. 75 vectors produced by pass 3 Test12= 2.62D-14 1.28D-09 XBig12= 8.59D-03 8.22D-03. 75 vectors produced by pass 4 Test12= 2.62D-14 1.28D-09 XBig12= 8.23D-06 2.31D-04. 36 vectors produced by pass 5 Test12= 2.62D-14 1.28D-09 XBig12= 1.44D-09 3.66D-06. 3 vectors produced by pass 6 Test12= 2.62D-14 1.28D-09 XBig12= 3.97D-13 6.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.414 0.433 213.051 5.676 -6.252 152.943 515.079 -2.351 525.862 22.647 -26.279 357.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2492.900S 2017-07-10T18:22:08.000+02:00 -76.45854 -76.45850 -76.45574 -76.45519 -76.45474 -24.35250 -24.35192 -24.35183 -24.35137 -24.35100 -24.35092 -24.34962 -24.34866 -24.34746 -24.34700 -24.34667 -24.34591 -24.34577 -24.34573 -24.34514 -10.19574 -10.19538 -10.19398 -10.19039 -10.18877 -6.43436 -6.43421 -6.43159 -6.43050 -6.43044 -4.65158 -4.65142 -4.65108 -4.65088 -4.64888 -4.64844 -4.64736 -4.64729 -4.64720 -4.64713 -4.64575 -4.64571 -4.64280 -4.64249 -4.64215 -1.23667 -1.23642 -1.23378 -1.23137 -1.23019 -1.16189 -1.16118 -1.15921 -1.15813 -1.15804 -1.15639 -1.15583 -1.15466 -1.15394 -1.15300 -0.76100 -0.72703 -0.72560 -0.70038 -0.69615 -0.65669 -0.63721 -0.63666 -0.60105 -0.59647 -0.56200 -0.56148 -0.56079 -0.55980 -0.55794 -0.55640 -0.55595 -0.55455 -0.55418 -0.55359 -0.52712 -0.51100 -0.50447 -0.47846 -0.46791 -0.43782 -0.43533 -0.43480 -0.43396 -0.43031 -0.42943 -0.42894 -0.42874 -0.42769 -0.42746 -0.41835 -0.41469 -0.41273 -0.40969 -0.40850 -0.40548 -0.40395 -0.40166 -0.40148 -0.39880 -0.38933 -0.38817 -0.38517 -0.38384 -0.38302 -0.37578 -0.37047 -0.36723 -0.35712 -0.35260 -0.34944 -0.32983 -0.30853 -0.29550 -0.28647 -0.16997 -0.16345 -0.14504 -0.14043 -0.11311 -0.10188 -0.08050 -0.07662 -0.06629 -0.04984 -0.00285 -0.00011 0.00231 0.00654 0.01057 0.01270 0.01423 0.01678 0.01890 0.01972 0.02221 0.02779 0.02983 0.03100 0.03424 0.20415 0.21292 0.21691 0.22133 0.22867 0.23202 0.24086 0.24295 0.24467 0.25026 0.26370 0.27027 0.27314 0.28214 0.29802 0.30753 0.33275 0.33973 0.35173 0.36428 0.37436 0.39454 0.40381 0.41355 0.42487 0.44884 0.45374 0.47275 0.47672 0.48800 0.51978 0.54719 0.56067 0.59980 0.62250 0.63671 0.66377 0.67604 0.67818 0.68705 0.69881 0.70638 0.72472 0.73468 0.74064 0.74438 0.75810 0.75853 0.76682 0.78090 0.78235 0.78601 0.79751 0.80004 0.80424 0.80876 0.81389 0.82891 0.83569 0.84344 0.86621 0.87779 0.87924 0.91147 0.92595 0.92859 0.93770 0.94500 0.95773 0.97022 0.99708 1.01240 1.01854 1.02487 1.02774 1.03290 1.04940 1.06273 1.06885 1.08647 1.08901 1.09729 1.11532 1.13012 1.15194 1.67223 1.68920 1.70586 1.71296 1.72411 1.74225 1.76371 1.79642 1.81879 1.82821 1.95285 1.97526 1.97727 1.98969 2.01656 4.51788 4.57437 4.59208 4.59740 4.61738 4.63300 4.65511 4.68149 4.68322 4.70608 4.71982 4.73927 4.74970 4.75933 4.76471 6.11367 6.25874 6.28205 6.32320 6.35895 22.19433 22.20894 22.21693 22.23250 22.24128 52.82966 52.83464 52.84255 52.84493 52.85189 52.85945 52.86937 52.88297 52.89023 52.89650 52.94838 52.95806 52.96155 52.96280 52.97237 166.46269 166.61752 166.64112 166.70822 166.75179 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 P P P P P F F F F F F F F F F F F F F F C C C C C 0.211992 0.226988 0.193673 0.204809 0.211249 -0.133261 -0.148328 -0.133595 -0.128678 -0.139458 -0.135972 -0.139504 -0.138594 -0.136565 -0.131965 -0.131779 -0.141107 -0.141108 -0.136928 -0.137317 0.199346 0.188561 0.212380 0.198638 0.206521 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 18 19 20 21 22 23 24 25 P P P P P F F F F F F F F F F F F F F F C C C C C 0.211992 0.226988 0.193673 0.204809 0.211249 -0.133261 -0.148328 -0.133595 -0.128678 -0.139458 -0.135972 -0.139504 -0.138594 -0.136565 -0.131965 -0.131779 -0.141107 -0.141108 -0.136928 -0.137317 0.199346 0.188561 0.212380 0.198638 0.206521 0.00000 -1.63137125e-01 -3.86691913e-01 2.47440648e-01 2.19413997e+02 4.33432945e-01 2.13051378e+02 5.67553593e+00 -6.25200126e+00 1.52942807e+02 -10.4568 -8.2137 -4.1487 0.0014 0.0024 0.0026 15.6901 28.3196 31.4756 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 15.5072 28.1439 31.3693 34.9191 38.7417 40.2457 52.3630 59.5307 63.8428 70.8065 72.2451 81.2000 92.3648 102.5890 106.2221 130.6029 132.8900 142.6261 162.9590 206.4932 211.1177 213.6046 224.5849 230.2036 265.8266 274.6856 282.1120 284.1820 292.2921 351.3471 367.8035 373.3768 380.3532 387.6318 390.0622 396.9507 399.5815 404.7950 415.7132 455.9010 458.7579 459.2404 461.2390 464.4021 466.4691 471.0128 475.0160 475.7379 482.7948 636.9440 637.3739 638.7307 640.2108 640.7917 967.6327 971.0891 982.2482 988.1395 990.2578 993.3063 997.0308 1004.0161 1005.6393 1011.8854 1013.7986 1020.2549 1023.6073 1025.5042 1035.1862 18.3030 18.7607 18.9748 18.7848 18.8471 18.9040 18.9766 18.4366 18.7118 19.6043 20.2243 18.6401 20.2115 21.8013 20.7903 20.6866 19.7007 21.8705 22.4664 19.3304 18.8404 18.8041 18.5513 18.5771 20.6177 20.9802 21.6948 21.4347 22.4929 25.8778 26.9354 26.1226 25.8926 25.6529 25.6718 25.5169 25.7645 26.9092 24.8667 18.1627 18.0968 18.1687 18.1736 18.4657 18.7398 19.0563 19.6005 19.1441 20.3932 17.7821 17.7812 17.7684 17.8832 17.9269 13.2883 13.2683 13.3631 13.3583 13.3675 13.3373 13.3197 13.3100 13.3304 13.2988 13.2923 13.2998 13.3204 13.2899 13.3053 0.0026 0.0088 0.0110 0.0135 0.0167 0.0180 0.0307 0.0385 0.0449 0.0579 0.0622 0.0724 0.1016 0.1352 0.1382 0.2079 0.2050 0.2621 0.3515 0.4856 0.4948 0.5055 0.5513 0.5800 0.8584 0.9327 1.0173 1.0199 1.1322 1.8821 2.1469 2.1457 2.2070 2.2710 2.3013 2.3689 2.4237 2.5979 2.5320 2.2242 2.2440 2.2576 2.2779 2.3464 2.4025 2.4909 2.6058 2.5528 2.8007 4.2505 4.2560 4.2710 4.3186 4.3370 7.3306 7.3720 7.5963 7.6849 7.7232 7.7532 7.8012 7.9051 7.9429 8.0228 8.0492 8.1566 8.2231 8.2347 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