Gaussian 09 GINC-KIMIK2033 CBGUSER 000078632 EM64L-G09RevD.01 13-Jun-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 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,10,11,8,9,7,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s6;s7;s1s7;s8;s9;s10s11;s2s3s8;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5006.inp" -scrdir="/scratch/" chk=000078632.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 000078632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 9 14 13 21 13 6 6 7 8 9 10 13 11 12 15 12 16 17 18 19 20 1.3637 1.4255 1.3598 0.9812 1.2332 1.2522 1.2523 1.4251 1.3949 1.395 1.3949 1.4582 1.395 1.3948 1.0871 1.3949 1.0867 1.0861 1.0945 1.0952 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 4 4 5 6 6 8 7 7 10 1 1 7 8 8 12 9 9 12 10 10 11 2 2 3 1 1 1 18 18 19 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 21 5 7 7 8 9 9 10 13 13 7 11 11 12 15 15 12 16 16 11 17 17 3 8 8 18 19 20 19 20 20 116.9767 111.8517 122.442 118.7764 118.7816 120.3297 119.6766 119.9937 120.0047 121.6759 118.3194 121.1937 118.8131 119.9932 120.0049 120.7236 119.2715 120.0098 120.4268 119.5633 119.9937 120.0087 119.9976 122.3947 112.3281 125.2772 109.4176 112.1962 108.4087 109.3654 108.5212 108.8572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 21 21 4 4 5 5 6 6 9 9 6 6 8 8 7 7 13 13 7 7 10 10 1 1 7 7 8 8 15 15 9 9 16 16 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 14 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 7 11 18 19 20 3 8 8 9 8 9 10 13 10 13 1 11 1 11 12 15 12 15 2 3 2 3 12 16 12 16 11 17 11 17 10 17 10 17 89.9977 -90.0266 80.8759 -40.6952 -160.9405 -0.0769 179.9897 0.0085 179.9614 179.9763 -0.0708 179.9527 -0.0129 -0.0001 -179.9656 0.0234 -179.952 179.9764 0.001 -0.0054 -179.9805 179.9613 -0.0138 -90.0993 89.9696 89.9346 -89.9965 -179.9724 -0.0233 0.0036 179.9527 0.01 -179.9848 179.9854 -0.0094 -0.0091 179.9858 -179.9587 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4538 LenP2D= 15876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.64D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00652 0.00938 0.01562 0.01948 0.02032 0.02141 0.02154 0.02162 0.02178 0.02250 0.02330 0.03115 0.04296 0.05862 0.09891 0.10226 0.10897 0.14558 0.15757 0.15964 0.15996 0.16002 0.16043 0.16146 0.21878 0.23280 0.23529 0.24061 0.24852 0.25095 0.25313 0.25972 0.27278 0.30736 0.33853 0.34344 0.34437 0.35139 0.35180 0.35281 0.35712 0.37290 0.39266 0.40036 0.43350 0.45224 0.46021 0.47430 0.50491 0.51192 0.51988 0.56928 0.61115 0.75983 0.80567 0.88860 RFO step: Lambda=-2.95558826D-07. 1 2 3 0.00215119 0.00000413 0.00000000 0.00000457 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65045 2.80416 2.63080 1.87865 2.36655 2.42249 2.43107 2.81508 2.68092 2.67812 2.67910 2.82683 2.67129 2.66395 2.06746 2.66597 2.06880 2.06793 2.09166 2.08684 2.07752 2.01887 1.92421 2.18960 2.05249 2.04056 2.14015 2.02698 2.11506 2.06660 2.18385 2.03234 2.08371 2.11155 2.08350 2.10850 2.05659 2.11809 2.09496 2.07026 2.11730 2.09772 2.09232 2.09312 2.14303 1.96318 2.17606 1.93444 1.91446 1.83457 1.93060 1.92132 1.92636 1.80784 -1.43535 1.00415 -1.13272 3.07943 -0.07173 3.11369 -1.18329 1.91058 1.99129 -1.19803 3.08553 -0.08763 -0.00598 3.10405 -0.05465 -3.09629 3.03996 -0.00168 0.00818 -3.13443 -3.10457 0.03600 -0.34200 2.84440 2.76858 -0.32820 -3.03272 0.06997 0.00728 3.10997 -0.00273 -3.13583 3.13992 0.00682 -0.00514 3.12795 -3.10675 0.02634 0.00004 -0.00016 -0.00007 0.00003 0.00003 -0.00006 0.00008 -0.00005 -0.00009 -0.00013 0.00010 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00012 -0.00003 0.00003 0.00004 -0.00007 -0.00002 -0.00004 0.00007 -0.00004 0.00005 -0.00001 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00031 -0.00001 0.00002 0.00001 -0.00002 0.00016 -0.00008 0.00009 0.00013 -0.00009 0.00019 -0.00005 0.00002 0.00001 -0.00011 0.00004 -0.00001 0.00010 0.00004 -0.00003 0.00026 -0.00009 -0.00009 0.00004 0.00008 0.00004 0.00012 -0.00017 0.00004 0.00013 -0.00017 -0.00001 -0.00008 0.00003 0.00012 -0.00006 -0.00006 0.00013 -0.00016 0.00003 -0.00015 0.00007 0.00009 -0.00010 0.00013 -0.00005 0.00010 0.00006 0.00017 -0.00027 0.00004 -0.00007 0.00007 -0.00042 -0.00095 -0.00072 -0.00076 -0.00001 0.00024 0.00352 0.00362 0.00244 0.00254 -0.00015 -0.00015 -0.00027 -0.00027 -0.00038 0.00011 -0.00029 0.00020 0.00022 -0.00003 0.00022 -0.00003 -0.00178 -0.00152 -0.00178 -0.00152 0.00040 0.00034 -0.00008 -0.00014 -0.00010 0.00007 0.00015 0.00033 0.00003 -0.00015 0.00009 -0.00008 0.00001 -0.00017 -0.00005 0.00004 0.00002 -0.00007 0.00014 -0.00017 -0.00010 -0.00008 0.00016 -0.00003 0.00011 0.00004 0.00001 0.00011 0.00000 -0.00001 -0.00007 0.00006 0.00005 0.00050 -0.00013 0.00003 0.00029 -0.00035 -0.00002 -0.00010 0.00013 -0.00005 0.00007 -0.00004 -0.00004 0.00006 0.00000 -0.00005 -0.00003 0.00008 -0.00010 -0.00005 0.00015 0.00007 -0.00009 0.00002 0.00017 -0.00010 -0.00007 0.00014 -0.00017 0.00005 -0.00003 -0.00004 0.00005 0.00060 0.00085 -0.00369 -0.00362 -0.00363 0.00006 0.00007 0.00053 0.00061 0.00115 0.00124 0.00048 -0.00021 0.00039 -0.00030 -0.00038 -0.00063 -0.00029 -0.00055 -0.00015 -0.00009 0.00048 0.00054 0.00079 0.00079 0.00011 0.00011 0.00020 0.00020 0.00046 0.00045 0.00007 -0.00020 0.00000 -0.00026 -0.00022 0.00004 -0.00021 0.00005 -0.00021 -0.00048 -0.00005 0.00006 0.00003 -0.00009 0.00030 -0.00025 -0.00001 0.00004 0.00008 0.00016 0.00006 0.00006 0.00002 0.00000 0.00003 -0.00002 0.00003 0.00009 0.00001 0.00077 -0.00023 -0.00005 0.00033 -0.00026 0.00002 0.00003 -0.00004 -0.00001 0.00020 -0.00021 -0.00004 -0.00002 0.00004 0.00007 -0.00009 0.00002 0.00003 -0.00021 0.00018 -0.00009 -0.00002 0.00011 0.00007 0.00004 -0.00012 0.00024 -0.00010 0.00022 -0.00031 0.00000 -0.00002 0.00067 0.00044 -0.00463 -0.00434 -0.00438 0.00005 0.00031 0.00405 0.00424 0.00359 0.00378 0.00032 -0.00037 0.00012 -0.00057 -0.00076 -0.00053 -0.00057 -0.00034 0.00008 -0.00011 0.00070 0.00051 -0.00099 -0.00073 -0.00167 -0.00140 0.00061 0.00054 0.00038 0.00031 -0.00004 -0.00012 0.00016 0.00007 -0.00019 -0.00011 -0.00011 -0.00003 2.65024 2.80368 2.63074 1.87871 2.36658 2.42240 2.43136 2.81483 2.68091 2.67816 2.67918 2.82699 2.67135 2.66400 2.06748 2.66598 2.06883 2.06791 2.09169 2.08693 2.07753 2.01964 1.92399 2.18955 2.05282 2.04030 2.14017 2.02700 2.11502 2.06658 2.18405 2.03213 2.08367 2.11154 2.08354 2.10857 2.05650 2.11812 2.09499 2.07004 2.11748 2.09763 2.09229 2.09323 2.14311 1.96322 2.17594 1.93468 1.91436 1.83479 1.93030 1.92131 1.92634 1.80851 -1.43491 0.99951 -1.13706 3.07505 -0.07169 3.11400 -1.17924 1.91482 1.99488 -1.19425 3.08585 -0.08800 -0.00586 3.10347 -0.05541 -3.09682 3.03939 -0.00202 0.00826 -3.13454 -3.10388 0.03651 -0.34300 2.84367 2.76691 -0.32961 -3.03211 0.07051 0.00766 3.11028 -0.00277 -3.13595 3.14007 0.00689 -0.00533 3.12785 -3.10687 0.02631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000039 0.008567 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.178978e-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 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 9 14 13 21 13 6 6 7 8 9 10 13 11 12 15 12 16 17 18 19 20 1.4026 1.4839 1.3922 0.9941 1.2523 1.2819 1.2865 1.4897 1.4187 1.4172 1.4177 1.4959 1.4136 1.4097 1.0941 1.4108 1.0948 1.0943 1.1069 1.1043 1.0994 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 4 4 5 6 6 8 7 7 10 1 1 7 8 8 12 9 9 12 10 10 11 2 2 3 1 1 1 18 18 19 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 21 5 7 7 8 9 9 10 13 13 7 11 11 12 15 15 12 16 16 11 17 17 3 8 8 18 19 20 19 20 20 115.673 110.2493 125.4551 117.5989 116.9157 122.6213 116.1371 121.1839 118.4073 125.1254 116.4444 119.3875 120.9831 119.3757 120.8081 117.834 121.3579 120.0323 118.617 121.3121 120.1903 119.881 119.9269 122.7868 112.4819 124.6793 110.8352 109.6905 105.1133 110.6155 110.0835 110.3724 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 21 21 4 4 5 5 6 6 9 9 6 6 8 8 7 7 13 13 7 7 10 10 1 1 7 7 8 8 15 15 9 9 16 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 14 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 7 11 18 19 20 3 8 8 9 8 9 10 13 10 13 1 11 1 11 12 15 12 15 2 3 2 3 12 16 12 16 11 17 11 17 10 17 10 103.5817 -82.2397 57.5335 -64.8999 176.4385 -4.1099 178.4015 -67.7973 109.4684 114.0923 -68.6421 176.7879 -5.0207 -0.3426 177.8487 -3.1311 -177.4042 174.1769 -0.0962 0.4689 -179.5894 -177.879 2.0627 -19.5954 162.972 158.6278 -18.8048 -173.7619 4.0089 0.4173 178.1881 -0.1563 -179.6696 179.904 0.3908 -0.2944 179.2186 -178.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,10,11,8,9,7,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s6;s7;s1s7;s8;s9;s10s11;s2s3s8;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503605 0.000000 5.624559 2.273022 0.000000 4.059234 2.876803 2.835187 0.000000 2.434539 4.606660 4.662487 2.195201 0.000000 2.807733 3.424703 3.461388 1.252237 1.252319 0.000000 2.403349 3.213388 3.293670 2.305860 2.305991 1.425059 0.000000 3.670283 2.341344 2.392521 2.734345 3.572603 2.446263 1.394917 0.000000 1.363678 4.441407 4.559710 3.567160 2.721078 2.438276 1.394972 2.416038 0.000000 4.153283 3.168199 3.246845 4.128298 4.721795 3.721741 2.416085 1.394871 2.789805 0.000000 2.374686 4.927507 5.060365 4.721280 4.115419 3.716497 2.416066 2.789632 1.394957 2.415832 0.000000 3.651645 4.408762 4.525879 4.944725 4.937882 4.214976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13216 0.85958 0.93156 0.89002 1.09929 1.28943 1.09867 0.24461 0.38224 0.32306 1.13229 0.85943 0.95270 0.86566 1.11615 1.22865 1.13042 0.32051 0.45761 0.32325 1.13252 0.85914 0.97773 0.85477 1.16795 1.05350 1.16070 0.32799 0.35585 0.30940 1.13266 0.85886 0.98474 0.93083 0.98762 1.28355 1.05427 0.18865 0.39290 0.36196 1.13268 0.85885 0.98611 0.93050 1.04424 1.24620 1.03039 0.22419 0.35953 0.35547 1.15950 0.83051 0.89545 0.58838 0.96553 1.02124 0.99090 0.02610 0.19125 0.30164 1.17420 0.81378 0.76162 0.34295 0.96006 0.80261 0.88178 -0.00931 0.01333 0.21405 1.17424 0.81381 0.76522 0.34647 0.91271 0.94571 0.79526 -0.17031 -0.11034 0.18818 1.17436 0.81386 0.77710 0.25570 0.84054 0.92644 0.80245 -0.05455 -0.02622 0.18003 1.17433 0.81402 0.75357 0.55759 0.95018 0.91776 0.77203 0.15149 0.05190 0.22718 1.17434 0.81403 0.75506 0.54016 0.95355 0.91727 0.77132 0.15153 0.04270 0.23286 1.17440 0.81407 0.76148 0.51650 0.92250 0.96022 0.73319 -0.04797 0.13979 0.22260 1.17452 0.81375 0.80696 0.23749 0.90108 0.76776 0.81577 0.16368 0.20049 0.07980 1.17431 0.81431 0.74966 0.66950 0.92094 0.96444 0.77259 0.16859 0.19478 0.10549 0.51590 0.21994 0.51311 0.21836 0.51762 0.23255 0.51924 0.26331 0.51721 0.25950 0.51487 0.22802 0.47546 0.13209 1.6908 4.8891 -3.2961 6.1340 -71.9472 -77.8168 -82.3081 0.9328 2.1344 3.5532 5.4102 -0.4594 -4.9507 0.9328 2.1344 3.5532 -5.8099 49.4048 8.2803 -2.1308 -0.3527 -47.2008 0.6090 -10.6441 -0.9968 -1.1368 -1589.2608 -1013.9686 -227.6347 16.6112 87.6126 13.7783 1.1965 15.9691 -3.1539 -436.9781 -333.7691 -219.8715 34.2033 6.1934 6.2200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,10,11,8,9,7,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s6;s7;s1s7;s8;s9;s10s11;s2s3s8;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158333 0.000000 6.125638 2.322630 0.000000 3.543126 2.916222 4.402467 0.000000 2.992268 3.237670 5.162385 2.282885 0.000000 2.764975 2.695380 4.302084 1.281928 1.286464 0.000000 2.434421 2.877499 3.720351 2.373159 2.368369 1.489677 0.000000 3.739445 2.401767 2.436766 3.131389 3.451116 2.551544 1.418683 0.000000 1.402557 4.277687 4.899984 3.347441 3.023533 2.467310 1.417200 2.470465 0.000000 4.225699 3.657956 2.874263 4.422186 4.662184 3.826425 2.436446 1.417718 2.827170 0.000000 2.450849 5.079516 5.118227 4.581142 4.359053 3.775279 2.443787 2.845247 1.413587 2.444940 0.000000 3.732637 4.830089 4.280291 5.012771 5.027469 4.301827 2.814896 2.458527 2.446366 1.409700 1.410773 0.000000 5.020640 1.392158 1.252325 3.343635 3.915193 3.084502 2.586979 1.495896 3.874383 2.477196 4.337866 3.791308 0.000000 1.483897 5.871672 7.052604 4.562959 3.253973 3.580371 3.406097 4.671694 2.443860 5.116766 3.241893 4.538757 5.899257 0.000000 5.318916 3.949321 2.516648 5.187808 5.547219 4.703147 3.418427 2.157611 3.921021 1.094052 3.444721 2.188460 2.621548 6.189361 0.000000 2.671934 6.148550 6.191167 5.422643 5.095116 4.629206 3.428489 3.939540 2.163131 3.444727 1.094763 2.189542 5.432473 3.227086 4.363571 0.000000 4.619096 5.783703 4.930671 6.079539 6.100834 5.395739 3.909164 3.446928 3.437465 2.172978 2.174437 1.094302 4.649936 5.330890 2.524256 2.525817 0.000000 2.143706 6.417624 7.349949 5.429304 4.119706 4.381162 3.879582 4.952608 2.727722 5.109002 3.034261 4.304997 6.276808 1.106860 6.138493 2.762068 4.921032 0.000000 2.127373 5.351639 6.785156 4.354276 2.578388 3.247187 3.313410 4.543073 2.762846 5.175797 3.730380 4.845687 5.585699 1.104307 6.202726 3.952108 5.715791 1.818069 0.000000 2.064284 6.691378 7.974276 5.012773 3.821403 4.207619 4.269645 5.608107 3.325393 6.102156 4.131973 5.490031 6.801906 1.099377 7.188226 3.967636 6.252251 1.808170 1.809254 0.000000 6.132525 0.994138 2.418419 3.593816 4.053972 3.580904 3.857800 3.268916 5.263642 4.414152 6.028776 5.676425 1.970897 6.838347 4.514872 7.107542 6.574739 7.397528 6.276266 7.635853 0.000000 1.0012248 0.6270013 0.4221944 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4509 LenP2D= 15725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.20D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.511504070228 -738.537447195602 -0.025943125374 -736.427465132061 2.109982063541 -738.563797668028 -2.136332535967 -738.399696693568 0.164100974460 -738.885689762449 -0.485993068881 -738.900447455969 -0.014757693520 -738.906711343731 -0.006263887762 -738.907360537804 -0.000649194073 -738.907439715748 -0.000079177944 -738.907455531183 -0.000015815435 -738.907457125989 -0.000001594806 -738.907487259670 -0.000030133681 -738.907462710007 0.000024549663 -738.907489272648 -0.000026562641 -738.907490483292 -0.000001210644 -738.907490789920 -0.000000306628 -738.907490839346 -0.000000049426 -738.907490843820 -0.000000004474 -738.907490844293 -0.000000000473 -738.907490844333 -0.000000000041 -738.907490844337 -0.000000000004 -738.907490844 22 7.368903518699e+02 -3.565746317137e+03 1.173023449339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.65208082e-01 1.92350704e+00 -1.29677035e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.015501937 0.006851524 0.026405535 0.005062203 0.007802708 -0.028739152 -0.018512081 0.003403906 0.023517181 -0.051838608 -0.019511629 -0.003147006 0.035882480 -0.034123874 0.002615853 0.006722736 0.003834986 -0.000687674 -0.002438140 0.014083766 -0.001306607 0.003066515 0.010872095 -0.002608927 0.013501509 0.006534640 -0.001658784 -0.007855965 0.006215084 -0.000583709 0.003177033 0.012536104 0.000738187 0.003937194 0.008280314 0.001816910 -0.011427711 -0.017857356 0.004698271 0.012384767 -0.006788132 -0.015293247 -0.005338907 0.000340068 -0.000783976 0.006116662 -0.001674673 0.000859768 0.000354122 0.005841184 -0.000365089 0.004958242 0.006718002 -0.005626166 -0.004508924 -0.003281405 -0.004922397 0.000902216 -0.003802743 0.003277952 -0.009647281 -0.006274570 0.001793076 0.051838608 0.013003781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.937237473197 -738.937309756891 -0.000072283694 -738.937306242555 0.000003514336 -738.937309986492 -0.000003743938 -738.937309432024 0.000000554468 -738.937310586681 -0.000001154657 -738.937310818250 -0.000000231569 -738.937310819202 -0.000000000952 -738.937310819239 -0.000000000037 -738.937310819246 -0.000000000007 -738.937310819 10 7.357448290748e+02 -3.518952442620e+03 1.150384317395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828116 -18.813150 -18.812497 -18.802858 -18.783747 -14.222042 -10.060510 -10.003150 -9.992919 -9.968873 -9.958774 -9.947527 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13232 0.85943 0.94038 0.91410 1.07844 1.24548 1.10771 0.25484 0.39862 0.35946 1.13235 0.85939 0.95245 0.89199 1.13165 1.08894 1.23081 0.35112 0.30828 0.47602 1.13255 0.85914 0.97737 0.86040 1.13292 1.18541 1.05245 0.27515 0.38366 0.37596 1.13279 0.85875 0.99695 0.92649 1.00894 1.27838 0.98872 0.32503 0.39363 0.25395 1.13278 0.85878 0.99416 0.92931 1.02519 1.27349 0.98134 0.33708 0.39526 0.25205 1.15966 0.83053 0.89267 0.65746 0.96408 0.99698 0.94469 0.24257 0.17279 0.09726 1.17435 0.81375 0.76224 0.40184 0.94422 0.77808 0.85461 -0.03355 -0.06072 0.19961 1.17432 0.81391 0.75419 0.45868 0.88033 0.92655 0.81075 -0.08772 -0.14168 0.22686 1.17442 0.81393 0.77145 0.31742 0.83121 0.89463 0.81315 -0.05457 -0.02761 0.19228 1.17439 0.81401 0.75486 0.58265 0.95222 0.91337 0.74192 0.11967 0.09922 0.21502 1.17439 0.81406 0.75641 0.54562 0.94941 0.90659 0.75729 0.15222 0.03922 0.23796 1.17441 0.81413 0.75778 0.52772 0.90897 0.94973 0.74852 -0.05228 0.13330 0.23077 1.17461 0.81387 0.80572 0.22491 0.91965 0.78762 0.74182 0.13418 0.10609 0.15616 1.17439 0.81429 0.74967 0.69684 0.86722 0.96513 0.78818 0.15351 0.18726 0.11984 0.50850 0.20856 0.51012 0.22845 0.51334 0.24184 0.51312 0.27177 0.50953 0.23473 0.51264 0.24273 0.46860 0.13406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.290774 -0.422990 -0.235014 -0.163632 -0.179445 0.041316 0.165561 0.183828 0.273699 -0.367340 -0.333178 -0.193053 0.135359 -0.516338 0.282932 0.261433 0.244821 0.215112 0.255738 0.244625 0.397339 0.00000 9.09036766e-01 1.38119278e+00 -7.65159297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3105 3.5106 -1.9448 4.6309 -70.6486 -78.9208 -83.1183 8.6698 -0.1876 2.0574 6.9140 -1.3582 -5.5557 8.6698 -0.1876 2.0574 43.2474 36.5086 23.8468 3.0139 -39.5623 -21.5991 -2.8459 -3.6903 9.7679 -1.7061 -1737.8209 -1102.1308 -221.8254 171.4143 11.5896 58.8594 -35.9029 5.7042 -48.3111 -451.6670 -331.3349 -251.5288 13.5458 19.5474 14.4547 0 -738.9373108 8.649E-9 6.662E-5 5.1403611,-1.0098092,-4.1305519,6.4457754,-0.1394762,1.5296305 C01 [X(C8H7N1O5)] 0.9090368 1.3811928 -0.7651593 @ 0.000047327 -0.000094848 -0.000203771 0.000045834 0.000051784 0.000047110 -0.000013856 0.000031361 0.000028858 0.000012010 0.000023863 -0.000056097 0.000082862 -0.000000559 -0.000055209 -0.000102988 0.000022438 0.000109277 0.000093268 0.000125645 -0.000005049 0.000010954 -0.000204821 0.000065428 -0.000110782 -0.000007286 0.000034470 0.000033291 0.000111298 -0.000010519 0.000015238 0.000047549 -0.000007482 -0.000018217 -0.000000553 0.000005981 -0.000005168 -0.000099470 -0.000094189 -0.000044135 0.000058784 0.000223720 -0.000010656 -0.000011390 0.000007961 0.000014510 -0.000019006 -0.000015498 -0.000012131 -0.000004206 -0.000002144 -0.000015970 -0.000009450 -0.000033976 -0.000003900 -0.000027128 -0.000025529 0.000017431 0.000004880 -0.000012431 -0.000034922 0.000001115 -0.000000912 190.08929999999992 AuxInfo=1/0/N:14,12,10,11,8,9,7,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s6;s7;s1s7;s8;s9;s10s11;s2s3s8;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000078632 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,10,11,8,9,7,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s6;s7;s1s7;s8;s9;s10s11;s2s3s8;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29731.inp" -scrdir="/scratch/" chk=000078632-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 000078632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000254 0.000081 0.017219 0.005546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.8859880093 154 364 154 51 51 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 21 21 21 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 0 190.08929999999992 AuxInfo=1/0/N:14,12,10,11,8,9,7,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s6;s7;s1s7;s8;s9;s10s11;s2s3s8;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158333 0.000000 6.125637 2.322630 0.000000 3.543126 2.916223 4.402467 0.000000 2.992268 3.237671 5.162385 2.282885 0.000000 2.764975 2.695380 4.302083 1.281928 1.286464 0.000000 2.434421 2.877500 3.720351 2.373160 2.368368 1.489677 0.000000 3.739445 2.401768 2.436766 3.131389 3.451116 2.551544 1.418683 0.000000 1.402557 4.277687 4.899983 3.347442 3.023533 2.467311 1.417199 2.470464 0.000000 4.225698 3.657956 2.874263 4.422187 4.662184 3.826425 2.436447 1.417717 2.827169 0.000000 2.450848 5.079516 5.118227 4.581142 4.359053 3.775279 2.443787 2.845246 1.413587 2.444940 0.000000 3.732637 4.830090 4.280291 5.012772 5.027469 4.301828 2.814896 2.458527 2.446366 1.409700 1.410773 0.000000 5.020640 1.392158 1.252324 3.343635 3.915193 3.084502 2.586980 1.495897 3.874383 2.477197 4.337866 3.791309 0.000000 1.483897 5.871673 7.052604 4.562960 3.253973 3.580372 3.406096 4.671694 2.443861 5.116766 3.241893 4.538758 5.899258 0.000000 5.318915 3.949322 2.516647 5.187808 5.547219 4.703147 3.418427 2.157611 3.921021 1.094052 3.444721 2.188460 2.621548 6.189361 0.000000 2.671934 6.148551 6.191167 5.422643 5.095116 4.629207 3.428489 3.939540 2.163131 3.444727 1.094763 2.189542 5.432473 3.227086 4.363570 0.000000 4.619095 5.783703 4.930671 6.079540 6.100833 5.395739 3.909165 3.446928 3.437465 2.172978 2.174437 1.094301 4.649937 5.330890 2.524256 2.525817 0.000000 2.143706 6.417625 7.349949 5.429304 4.119706 4.381163 3.879582 4.952608 2.727723 5.109002 3.034261 4.304997 6.276808 1.106859 6.138493 2.762069 4.921032 0.000000 2.127373 5.351640 6.785155 4.354276 2.578388 3.247188 3.313410 4.543073 2.762847 5.175797 3.730380 4.845688 5.585699 1.104307 6.202725 3.952108 5.715791 1.818068 0.000000 2.064284 6.691379 7.974275 5.012773 3.821403 4.207620 4.269644 5.608107 3.325394 6.102156 4.131973 5.490031 6.801906 1.099377 7.188226 3.967636 6.252250 1.808169 1.809253 0.000000 6.132525 0.994138 2.418418 3.593816 4.053972 3.580903 3.857800 3.268916 5.263642 4.414152 6.028776 5.676426 1.970897 6.838347 4.514872 7.107542 6.574739 7.397528 6.276266 7.635853 0.000000 C8H7NO5 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 0 190.08929999999992 AuxInfo=1/0/N:14,12,10,11,8,9,7,13,6,2,3,4,5,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s6;s7;s1s7;s8;s9;s10s11;s2s3s8;s1;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0012247 0.6270013 0.4221944 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4509 LenP2D= 15725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.20D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.539889394677 -738.536935004470 0.002954390207 -736.742654469071 1.794280535399 -738.596652785257 -1.853998316186 -738.685469812579 -0.088817027322 -738.790677178478 -0.105207365899 -738.895525449198 -0.104848270720 -738.934959263587 -0.039433814389 -738.937144355731 -0.002185092144 -738.937255947073 -0.000111591341 -738.937283416497 -0.000027469424 -738.937288408350 -0.000004991853 -738.937291466877 -0.000003058527 -738.937294868300 -0.000003401424 -738.937251543664 0.000043324637 -738.937297239395 -0.000045695731 -738.937299110805 -0.000001871410 -738.937300214527 -0.000001103722 -738.937300238526 -0.000000023999 -738.937300253245 -0.000000014719 -738.937300254170 -0.000000000925 -738.937300254278 -0.000000000109 -738.937300254298 -0.000000000020 -738.937300254 23 7.357448771474e+02 -3.518952504732e+03 1.150384339321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 3.28D+02 8.91D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 2.37D+02 4.06D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 7.01D-01 1.16D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 7.06D-04 3.26D-03. 53 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 1.29D-07 2.73D-05. 14 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 1.46D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 2.50D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.822 -0.630 129.463 -4.109 1.434 63.966 285.075 -14.299 263.766 -33.479 5.941 157.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.600S 2017-06-13T08:49:37.000+02:00 -18.82811 -18.81316 -18.81249 -18.80286 -18.78374 -14.22204 -10.06051 -10.00315 -9.99292 -9.96887 -9.95878 -9.94752 -9.94651 -9.94515 -1.12230 -1.03607 -0.98233 -0.96721 -0.95536 -0.82985 -0.75485 -0.73239 -0.66943 -0.64621 -0.62613 -0.56548 -0.55752 -0.51141 -0.49685 -0.48247 -0.46000 -0.45220 -0.44633 -0.43699 -0.42578 -0.42482 -0.41523 -0.40244 -0.37224 -0.37073 -0.36151 -0.34736 -0.31853 -0.29458 -0.28231 -0.27621 -0.26523 -0.25771 -0.25631 -0.24392 -0.23561 -0.13751 -0.11197 -0.07419 -0.02856 0.01627 0.02832 0.05197 0.06746 0.09188 0.09637 0.11592 0.12067 0.13502 0.14084 0.14832 0.16539 0.16666 0.19174 0.19727 0.20507 0.21663 0.22688 0.23175 0.24447 0.25493 0.26148 0.27945 0.28828 0.30026 0.30993 0.33039 0.33532 0.34402 0.35465 0.35877 0.37299 0.37943 0.38521 0.40249 0.41659 0.42524 0.43753 0.46197 0.48202 0.48747 0.49838 0.52979 0.53688 0.56944 0.57862 0.59191 0.60311 0.61652 0.64000 0.64585 0.65686 0.67319 0.68779 0.73648 0.74973 0.77071 0.78678 0.79279 0.81807 0.82313 0.84269 0.86252 0.88567 0.89596 0.92791 0.93764 0.95887 0.98643 1.01402 1.05634 1.07236 1.10220 1.12121 1.13979 1.16275 1.18964 1.22827 1.33592 1.42373 1.56256 1.65563 1.66495 1.70087 1.76011 22.21570 22.46845 22.50583 22.52936 22.56121 22.62505 22.65628 22.74677 31.31351 41.43553 41.48437 41.51019 41.52201 41.55197 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 O O O O O N C C C C C C C C H H H H H H H -0.290773 -0.422957 -0.235012 -0.163630 -0.179446 0.041344 0.165394 0.184014 0.273802 -0.367379 -0.333197 -0.193055 0.135263 -0.516405 0.282922 0.261436 0.244812 0.215125 0.255755 0.244650 0.397337 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 O O O O O N C C C C C C C C -0.290773 -0.025620 -0.235012 -0.163630 -0.179446 0.041344 0.165394 0.184014 0.273802 -0.084457 -0.071761 0.051757 0.135263 0.199124 0.00000 7.62552980e-01 1.38817706e+00 -9.00655437e-01 1.42822092e+02 -6.30262319e-01 1.29463060e+02 -4.10912384e+00 1.43372244e+00 6.39655098e+01 -8.2424 -3.7040 -0.0012 -0.0010 -0.0007 5.7387 33.8447 55.9768 83.2373 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 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