Gaussian 09 GINC-KIMIK2029 CBGUSER 000104058 EM64L-G09RevD.01 29-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 158.09049999999996 0 1 AuxInfo=1/0/N:11,9,12,6,8,7,5,10,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3CC3CC3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s1s6;s5;s4s7;s9;s10s11;s6;s6;s7;s8;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26677.inp" -scrdir="/scratch/" chk=000104058.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 000104058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 8 21 4 4 10 6 7 9 8 13 14 10 15 16 17 11 18 12 12 19 20 1.4219 0.9724 1.2548 1.2548 1.4199 1.4915 1.3949 1.3948 1.5316 1.0979 1.0971 1.3947 1.0876 1.0944 1.0946 1.3949 1.0868 1.3948 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 6 6 7 5 5 5 8 8 13 5 5 10 1 1 1 6 6 16 5 5 11 4 4 7 9 9 12 10 10 11 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 3 10 10 7 9 9 8 13 14 13 14 14 10 15 15 6 16 17 16 17 17 11 18 18 7 12 12 12 19 19 11 20 20 107.5201 122.0184 118.9901 118.9915 120.024 119.9793 119.9967 112.9738 109.0906 109.861 109.4792 109.274 105.9182 120.0025 118.7819 121.2156 109.5616 108.5962 108.1157 110.7594 111.3273 108.3987 120.0041 120.7086 119.2872 120.0153 119.9845 120.0001 119.9899 119.9807 120.0294 120.0067 122.0415 117.9518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 2 2 3 3 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 15 15 5 5 18 18 4 4 7 7 9 9 19 19 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 10 10 10 10 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 16 17 7 12 7 12 8 13 14 8 13 14 10 15 10 15 11 18 11 18 1 16 17 1 16 17 1 16 17 4 12 4 12 12 19 12 19 11 20 11 20 10 20 10 20 -60.4868 60.6064 178.0231 179.9327 0.0055 -0.0853 179.9875 89.9962 -32.0089 -147.7051 -89.9475 148.0474 32.3512 -179.9508 0.1431 -0.0071 -179.9132 179.9439 0.0814 0.0002 -179.8623 -61.4809 178.7427 58.0554 60.3057 -59.4707 179.842 175.8925 56.116 -64.5713 -179.9246 0.0026 -0.0208 179.9064 0.0112 -179.9607 179.8757 -0.0962 179.936 -0.0688 0.0088 -179.9961 -0.0157 179.989 179.9562 -0.0392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 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= 4095 NPrTT= 21189 LenC2= 3845 LenP2D= 13609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.83D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00372 0.01292 0.01423 0.01634 0.01946 0.02127 0.02155 0.02157 0.02157 0.02157 0.02160 0.02161 0.04304 0.05393 0.05593 0.06025 0.09311 0.09832 0.12161 0.12935 0.13965 0.14106 0.15951 0.15998 0.16003 0.17579 0.19726 0.21978 0.22116 0.22347 0.23592 0.24916 0.25034 0.25051 0.26295 0.30018 0.32680 0.33917 0.34092 0.34151 0.34624 0.35137 0.35193 0.35231 0.35324 0.38070 0.42388 0.42574 0.44728 0.46301 0.46374 0.46522 0.50087 0.53564 0.73121 0.81469 RFO step: Lambda=-2.15222355D-07. 1 2 3 0.00167152 0.00000123 0.00000000 0.00000086 0.00000008 0.00000008 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 A33 A34 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 2.77240 1.87232 2.44006 2.44032 2.80853 2.86833 2.67191 2.68393 2.93494 2.09379 2.09272 2.66475 2.06518 2.09921 2.08332 2.67235 2.07290 2.66698 2.66330 2.06880 2.06513 1.90750 2.16219 2.05973 2.06126 2.10937 2.10567 2.06758 1.97039 1.92970 1.91879 1.89598 1.87964 1.86570 2.08441 2.12191 2.07685 1.97121 1.93719 1.82298 1.90686 1.92739 1.89579 2.11752 2.08099 2.08468 2.07074 2.07330 2.13914 2.10058 2.09340 2.08920 2.05712 2.09069 2.13536 -1.14317 1.00518 3.04503 -3.12489 0.02004 0.01924 -3.11901 1.49146 -0.63657 -2.69249 -1.61379 2.54136 0.48545 -3.10065 0.03765 0.00538 -3.13950 3.09934 -0.04377 -0.00677 3.13330 -1.11773 3.00036 0.91627 1.02917 -1.13593 3.06317 3.04393 0.87884 -1.20525 -3.13861 -0.00049 0.00619 -3.13888 0.00316 3.13995 -3.13691 -0.00012 3.13496 -0.00263 -0.00315 -3.14074 0.00180 3.13928 -3.13500 0.00248 -0.00007 0.00001 0.00020 0.00021 -0.00021 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00006 0.00036 0.00038 -0.00062 0.00008 -0.00001 0.00000 -0.00010 -0.00002 0.00004 0.00000 0.00001 0.00011 0.00005 0.00001 -0.00002 0.00009 -0.00007 0.00002 -0.00001 0.00015 -0.00025 0.00012 0.00014 -0.00017 0.00015 0.00003 0.00035 -0.00025 -0.00003 0.00010 -0.00030 0.00012 0.00012 -0.00011 -0.00001 0.00034 0.00011 -0.00002 -0.00027 -0.00002 -0.00015 -0.00012 0.00007 0.00005 0.00008 0.00009 -0.00017 0.00010 0.00010 -0.00019 0.00005 0.00001 -0.00006 -0.00076 -0.00078 -0.00091 -0.00015 -0.00012 0.00008 0.00011 -0.00152 -0.00172 -0.00169 -0.00165 -0.00184 -0.00181 -0.00016 -0.00018 -0.00004 -0.00006 0.00013 0.00016 0.00002 0.00005 -0.00008 -0.00027 0.00009 -0.00009 -0.00028 0.00009 -0.00005 -0.00024 0.00012 0.00005 0.00003 0.00007 0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00002 0.00004 0.00000 0.00006 -0.00003 -0.00008 0.00002 -0.00004 0.00001 -0.00004 0.00004 0.00004 -0.00023 -0.00012 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00004 0.00006 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00015 0.00007 0.00010 -0.00009 0.00005 0.00003 -0.00009 0.00017 -0.00008 -0.00019 0.00011 0.00016 -0.00006 -0.00005 0.00005 0.00009 -0.00006 -0.00003 -0.00002 -0.00008 0.00010 -0.00003 -0.00007 0.00010 -0.00006 -0.00014 0.00020 -0.00003 -0.00017 0.00003 -0.00012 -0.00010 -0.00022 -0.00020 -0.00100 -0.00084 -0.00097 -0.00093 -0.00076 -0.00090 0.00004 -0.00009 -0.00004 -0.00017 0.00000 -0.00006 0.00007 0.00001 0.00009 0.00013 0.00014 0.00002 0.00005 0.00006 0.00003 0.00007 0.00008 0.00002 0.00000 0.00014 0.00012 -0.00007 0.00000 -0.00001 0.00007 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00006 -0.00005 -0.00002 -0.00029 0.00002 0.00039 0.00042 -0.00085 -0.00004 -0.00001 -0.00002 -0.00014 -0.00001 0.00003 0.00003 0.00002 0.00006 0.00006 -0.00003 -0.00001 0.00013 -0.00009 0.00001 0.00000 0.00019 -0.00020 0.00006 0.00013 -0.00018 0.00016 0.00002 0.00020 -0.00018 0.00007 0.00002 -0.00025 0.00014 0.00002 0.00006 -0.00009 0.00015 0.00023 0.00013 -0.00033 -0.00007 -0.00010 -0.00003 0.00001 0.00003 0.00006 0.00001 -0.00007 0.00006 0.00003 -0.00009 0.00000 -0.00014 0.00014 -0.00080 -0.00095 -0.00088 -0.00027 -0.00023 -0.00014 -0.00009 -0.00253 -0.00256 -0.00266 -0.00257 -0.00260 -0.00271 -0.00012 -0.00027 -0.00008 -0.00022 0.00013 0.00010 0.00009 0.00006 0.00002 -0.00014 0.00023 -0.00007 -0.00022 0.00015 -0.00002 -0.00018 0.00019 0.00007 0.00003 0.00021 0.00017 -0.00006 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00003 -0.00003 -0.00006 2.77211 1.87234 2.44045 2.44074 2.80768 2.86829 2.67190 2.68391 2.93481 2.09379 2.09275 2.66478 2.06520 2.09927 2.08338 2.67232 2.07290 2.66711 2.66320 2.06881 2.06514 1.90770 2.16200 2.05980 2.06139 2.10919 2.10584 2.06760 1.97058 1.92952 1.91886 1.89600 1.87940 1.86584 2.08444 2.12198 2.07677 1.97136 1.93741 1.82311 1.90653 1.92732 1.89569 2.11749 2.08099 2.08471 2.07081 2.07331 2.13907 2.10064 2.09342 2.08911 2.05712 2.09056 2.13550 -1.14397 1.00423 3.04414 -3.12517 0.01981 0.01911 -3.11910 1.48893 -0.63913 -2.69515 -1.61637 2.53876 0.48274 -3.10077 0.03738 0.00530 -3.13972 3.09948 -0.04367 -0.00667 3.13336 -1.11772 3.00022 0.91650 1.02910 -1.13615 3.06331 3.04391 0.87867 -1.20506 -3.13854 -0.00047 0.00640 -3.13871 0.00310 3.13992 -3.13693 -0.00011 3.13493 -0.00263 -0.00314 -3.14070 0.00181 3.13925 -3.13502 0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000038 0.005362 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.054343e-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 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 8 21 4 4 10 6 7 9 8 13 14 10 15 16 17 11 18 12 12 19 20 1.4671 0.9908 1.2912 1.2914 1.4862 1.5179 1.4139 1.4203 1.5531 1.108 1.1074 1.4101 1.0928 1.1109 1.1024 1.4141 1.0969 1.4113 1.4094 1.0948 1.0928 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 2 2 3 6 6 7 5 5 5 8 8 13 5 5 10 1 1 1 6 6 16 5 5 11 4 4 7 9 9 12 10 10 11 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 3 10 10 7 9 9 8 13 14 13 14 14 10 15 15 6 16 17 16 17 17 11 18 18 7 12 12 12 19 19 11 20 20 109.292 123.8845 118.0141 118.1012 120.8582 120.6463 118.4637 112.8948 110.5637 109.9388 108.6319 107.6956 106.8968 119.4281 121.5766 118.995 112.942 110.9926 104.4489 109.2548 110.4312 108.6207 121.3249 119.2317 119.4433 118.6449 118.7913 122.5635 120.3541 119.9427 119.7026 117.8645 119.7879 122.3472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 2 2 3 3 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 14 14 14 5 5 15 15 5 5 18 18 4 4 7 7 9 9 19 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 8 10 10 10 10 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 16 17 7 12 7 12 8 13 14 8 13 14 10 15 10 15 11 18 11 18 1 16 17 1 16 17 1 16 17 4 12 4 12 12 19 12 19 11 20 11 20 10 20 10 -65.4989 57.5923 174.4671 -179.0432 1.1483 1.1025 -178.706 85.4543 -36.4728 -154.268 -92.4636 145.6092 27.814 -177.6542 2.1573 0.3083 -179.8802 177.5792 -2.508 -0.3877 179.525 -64.0413 171.908 52.4984 58.9669 -65.0838 175.5065 174.4045 50.3539 -69.0558 -179.8291 -0.0283 0.3545 -179.8447 0.1811 179.9058 -179.7315 -0.0067 179.6198 -0.1507 -0.1807 -179.9512 0.1034 179.8676 -179.6221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:11,9,12,6,8,7,5,10,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3CC3CC3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s1s6;s5;s4s7;s9;s10s11;s6;s6;s7;s8;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239245 0.000000 4.963224 2.195189 0.000000 5.113218 1.254805 1.254850 0.000000 2.937862 4.721444 4.122108 3.714158 0.000000 2.413694 6.051547 5.064812 4.937791 1.491469 0.000000 3.175934 3.569807 2.727956 2.437704 1.394912 2.500447 0.000000 1.421896 6.753074 5.688936 5.644792 2.520610 1.531601 3.348953 0.000000 3.970773 4.940938 4.941350 4.209519 1.394829 2.499814 2.415946 3.347872 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85954 0.94609 0.89011 1.27461 1.03451 1.15649 0.46492 0.24496 0.39364 1.13267 0.85889 0.98519 0.92090 0.98944 1.29467 1.03691 0.23221 0.40144 0.34931 1.13267 0.85889 0.98509 0.91909 1.36268 0.91888 1.04049 0.43878 0.19450 0.35169 1.15952 0.83050 0.89799 0.58574 1.00642 0.98711 0.97823 0.13759 0.11281 0.28044 1.17436 0.81395 0.76119 0.33983 0.91490 0.91569 0.77747 -0.19469 -0.26154 0.14922 1.17420 0.81413 0.72446 0.68287 0.88661 0.92757 0.89613 0.12820 0.27061 0.13558 1.17434 0.81391 0.75535 0.55957 0.91117 0.95262 0.77213 0.13961 0.22988 0.21790 1.17436 0.81427 0.74670 0.58389 0.88482 0.82857 0.89658 0.10449 0.13748 0.15473 1.17438 0.81398 0.75740 0.54525 0.93738 0.92481 0.76317 0.18473 0.10427 0.21989 1.17428 0.81392 0.77060 0.29615 0.85850 0.90171 0.86642 -0.08461 -0.15339 0.17927 1.17437 0.81410 0.75679 0.51075 0.91409 0.94063 0.77296 -0.06248 0.14229 0.22267 1.17434 0.81403 0.75521 0.55850 0.96153 0.90492 0.76664 0.15678 0.08848 0.20485 0.51673 0.25833 0.51464 0.26731 0.51195 0.20690 0.52272 0.26968 0.51925 0.25085 0.51960 0.23128 0.51847 0.23960 0.51089 0.19989 0.49930 0.16204 5.3776 3.0445 1.8826 6.4600 -74.7499 -65.3877 -72.6940 -5.8987 5.6171 -5.2149 -3.8061 5.5562 -1.7501 -5.8987 5.6171 -5.2149 55.5576 16.7841 2.0981 9.7219 19.6539 15.0778 -15.0843 1.9074 -0.3407 -11.1160 -2053.5655 -700.1970 -183.7202 -28.1983 7.1383 -33.5969 -18.1880 -0.5058 -0.1309 -451.8241 -365.1497 -172.0132 -25.6651 29.8557 21.4283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,9,12,6,8,7,5,10,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3CC3CC3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s1s6;s5;s4s7;s9;s10s11;s6;s6;s7;s8;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.370089 0.000000 5.019208 2.279064 0.000000 5.216888 1.291224 1.291362 0.000000 3.082292 4.820503 4.185944 3.790421 0.000000 2.518103 6.180060 5.148231 5.040919 1.517855 0.000000 3.278676 3.649315 2.772308 2.491302 1.413913 2.550408 0.000000 1.467090 6.827213 5.716393 5.696255 2.559348 1.553106 3.369285 0.000000 4.161646 5.011926 5.005339 4.269919 1.420276 2.553198 2.435263 3.433711 0.000000 4.433375 2.383018 2.384214 1.486210 2.438611 3.837835 1.410125 4.598195 2.783740 0.000000 5.130456 4.182323 4.799667 3.775598 2.470905 3.859641 2.829579 4.661793 1.414146 2.416060 0.000000 5.260329 2.774194 3.652491 2.494194 2.864746 4.381939 2.474377 5.160095 2.449577 1.411306 1.409356 0.000000 2.758688 6.320279 4.965026 5.099426 2.170934 1.107988 2.730034 2.177002 3.403446 4.110215 4.598998 4.900037 0.000000 3.440200 6.953596 6.098690 5.884123 2.162566 1.107419 3.420771 2.164278 2.681094 4.579362 4.080602 4.875880 1.779682 0.000000 3.034603 3.957496 2.412746 2.675121 2.193558 2.789915 1.092845 3.449786 3.441330 2.162581 3.921730 3.448120 2.584557 3.792615 0.000000 2.134017 7.888553 6.656073 6.726052 3.501194 2.187239 4.361675 1.110852 4.326931 5.648625 5.636596 6.215261 2.538272 2.427079 4.330615 0.000000 2.043250 6.907458 6.116296 5.900289 2.767079 2.196118 3.701807 1.102445 3.215055 4.707879 4.355694 5.009575 3.096006 2.564131 4.027818 1.797622 0.000000 4.552410 6.084542 6.079244 5.366826 2.177630 2.752269 3.428844 3.524011 1.096933 3.880649 2.174424 3.438060 3.712993 2.458081 4.353378 4.225188 3.160085 0.000000 6.050617 4.847175 5.773589 4.661426 3.458057 4.730163 3.924277 5.475567 2.178023 3.413694 1.094761 2.171128 5.538676 4.771995 5.016483 6.396070 5.024965 2.499799 0.000000 6.231107 2.431576 3.975564 2.693374 3.957117 5.474307 3.453639 6.212976 3.454239 2.172200 2.197426 1.092822 5.969016 5.953814 4.330117 7.281200 6.010243 4.359129 2.536672 0.000000 0.990788 6.576149 4.932041 5.351233 3.470463 2.751355 3.481141 2.023483 4.727313 4.726995 5.713782 5.730206 2.579901 3.699320 2.943949 2.391049 2.878277 5.165206 6.696909 6.703305 0.000000 1.4653747 0.5946787 0.4557002 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= 137 137 137 137 137 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 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= 4095 NPrTT= 21189 LenC2= 3832 LenP2D= 13511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.73D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.503561473600 -589.504130419315 -0.000568945715 -587.148066241470 2.356064177845 -589.494408321331 -2.346342079861 -589.772630992697 -0.278222671365 -589.480358469919 0.292272522778 -589.754260899688 -0.273902429769 -589.772739621990 -0.018478722302 -589.832262162355 -0.059522540365 -589.838427044065 -0.006164881710 -589.838761507001 -0.000334462936 -589.838793813313 -0.000032306312 -589.838796554506 -0.000002741193 -589.838723350583 0.000073203923 -589.838721791451 0.000001559132 -589.838724291033 -0.000002499582 -589.838724243184 0.000000047849 -589.838724312583 -0.000000069399 -589.838724342537 -0.000000029953 -589.838724343715 -0.000000001179 -589.838724343774 -0.000000000059 -589.838724343782 -0.000000000008 -589.838724344 22 5.880388513177e+02 -2.738130976696e+03 8.808103267939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11570760e+00 1.19781122e+00 7.40675256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010720138 -0.010448799 -0.027426326 -0.042611178 0.024785848 -0.015115459 0.012315847 -0.048309817 0.015237361 -0.002356041 -0.001124834 -0.000539955 0.006994733 -0.002785027 0.004141949 0.008591042 0.003851396 0.009062907 0.004015330 -0.011395810 0.003689010 0.006847245 0.008662408 0.008654864 0.002398550 0.010154752 -0.002730111 0.021939566 0.016285009 -0.000157190 -0.000689709 0.005756287 -0.002470582 -0.012970066 0.015773529 -0.006837682 0.001579423 -0.006721333 0.003736492 0.004439425 0.004921467 0.002243025 -0.004359749 -0.003872491 0.000592639 0.011872356 0.002900238 0.005912652 -0.001565093 0.002230437 -0.005029309 0.006179914 0.002670570 0.001108741 -0.001677758 0.005367399 -0.001562623 -0.006488913 -0.003985326 -0.000167880 -0.003734786 -0.014715903 0.007657478 0.048309817 0.012029614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.852284986175 -589.852374188684 -0.000089202510 -589.852364023478 0.000010165207 -589.852376198873 -0.000012175395 -589.852378906832 -0.000002707959 -589.852315455255 0.000063451577 -589.852315433207 0.000000022048 -589.852315613394 -0.000000180187 -589.852315566561 0.000000046833 -589.852315686714 -0.000000120153 -589.852315687820 -0.000000001106 -589.852315687921 -0.000000000100 -589.852315687932 -0.000000000012 -589.852315687934 -0.000000000001 -589.852315688 14 5.871513965369e+02 -2.710313727935e+03 8.675694329592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O 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 -18.798256 -18.798209 -18.772392 -14.208762 -9.974715 -9.962496 -9.943507 -9.936616 -9.935498 -9.934663 -9.934546 -9.925497 -1.107386 -0.951862 -0.939462 -0.817991 -0.751816 -0.724230 -0.679646 -0.642110 -0.596439 -0.564119 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13237 0.85948 0.94959 0.90476 1.28252 0.99614 1.15289 0.49199 0.23882 0.41194 1.13276 0.85883 0.99113 0.93061 0.98056 1.27684 1.02863 0.24589 0.40801 0.35481 1.13276 0.85883 0.99118 0.92919 1.34838 0.90293 1.03529 0.44476 0.20626 0.35868 1.15967 0.83046 0.89530 0.64976 0.98364 0.96608 0.95588 0.14298 0.11516 0.28198 1.17442 0.81399 0.75941 0.38347 0.90189 0.90466 0.76879 -0.17754 -0.25938 0.16153 1.17426 0.81417 0.72280 0.69307 0.87421 0.91976 0.88820 0.12993 0.24960 0.13660 1.17437 0.81395 0.75491 0.57793 0.89934 0.95241 0.76590 0.12562 0.22053 0.21682 1.17445 0.81428 0.74515 0.60535 0.88090 0.78870 0.90114 0.12624 0.12232 0.15508 1.17442 0.81403 0.75616 0.56451 0.92613 0.91434 0.75979 0.17514 0.09600 0.22627 1.17441 0.81396 0.76967 0.35560 0.83497 0.88189 0.85424 -0.09054 -0.15806 0.18471 1.17441 0.81414 0.75627 0.52477 0.90222 0.93550 0.76986 -0.05310 0.13898 0.22280 1.17438 0.81406 0.75514 0.57484 0.95542 0.89495 0.76421 0.14647 0.08476 0.20869 0.51132 0.26385 0.51026 0.27805 0.50765 0.20944 0.51508 0.28228 0.51546 0.25435 0.51509 0.24581 0.51425 0.24801 0.50674 0.20569 0.48985 0.17343 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 N C C C C C C C C H H H H H H H H H -0.420505 -0.208074 -0.208267 0.019095 0.568748 -0.602587 -0.501769 -0.313623 -0.406795 0.379152 -0.185842 -0.372921 0.224827 0.211696 0.282913 0.202637 0.230186 0.239098 0.237736 0.287571 0.336723 0.00000 2.15609354e+00 1.17076699e+00 7.53290850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4802 2.9758 1.9147 6.5234 -73.6962 -65.1147 -73.1152 -6.3605 5.6216 -5.4249 -3.0542 5.5273 -2.4732 -6.3605 5.6216 -5.4249 60.7837 14.0294 1.4265 11.9169 17.7566 17.0937 -13.6401 1.3247 0.7811 -10.9534 -2095.1547 -731.6745 -189.2565 -27.1843 -0.5677 -32.1148 -25.3021 -11.2394 -6.0719 -461.7256 -377.3344 -182.8309 -29.2174 29.0986 24.8108 0 -589.8523157 3.359E-9 7.418E-5 -2.2706984,4.1094483,-1.8387499,-4.7289052,4.1795334,-4.0332451 C01 [X(C8H9N1O3)] 2.1560935 1.170767 0.7532908 @ 0.000037090 0.000065055 0.000037810 -0.000178979 0.000061991 -0.000046988 0.000012424 -0.000208885 0.000064117 0.000337575 0.000260435 -0.000011768 -0.000002190 0.000011093 0.000005333 -0.000006136 -0.000010728 -0.000009946 0.000044792 0.000006544 0.000013987 -0.000061005 -0.000069517 -0.000032392 -0.000032160 0.000003493 -0.000010121 -0.000156899 -0.000144368 0.000005955 0.000011549 -0.000049680 0.000016270 0.000015282 0.000073448 -0.000023309 -0.000013960 0.000007119 -0.000009300 0.000019363 0.000006945 -0.000016824 -0.000014900 -0.000011831 -0.000005179 0.000006106 0.000018625 0.000020272 0.000004952 0.000021633 -0.000001996 -0.000001559 -0.000000373 -0.000000560 -0.000004927 -0.000001822 -0.000003770 -0.000012012 -0.000026708 0.000003676 -0.000004405 -0.000012471 0.000004733 158.09049999999996 AuxInfo=1/0/N:11,9,12,6,8,7,5,10,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3CC3CC3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s1s6;s5;s4s7;s9;s10s11;s6;s6;s7;s8;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000104058 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,9,12,6,8,7,5,10,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3CC3CC3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s1s6;s5;s4s7;s9;s10s11;s6;s6;s7;s8;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27240.inp" -scrdir="/scratch/" chk=000104058-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 000104058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000322 0.000078 0.008084 0.002550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.084535e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.7406374839 138 324 138 44 44 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 0 158.09049999999996 AuxInfo=1/0/N:11,9,12,6,8,7,5,10,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3CC3CC3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s1s6;s5;s4s7;s9;s10s11;s6;s6;s7;s8;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.370089 0.000000 5.019207 2.279064 0.000000 5.216888 1.291223 1.291362 0.000000 3.082292 4.820502 4.185943 3.790422 0.000000 2.518103 6.180060 5.148230 5.040919 1.517855 0.000000 3.278676 3.649315 2.772307 2.491302 1.413912 2.550408 0.000000 1.467090 6.827212 5.716392 5.696255 2.559349 1.553106 3.369285 0.000000 4.161646 5.011925 5.005338 4.269919 1.420276 2.553198 2.435263 3.433711 0.000000 4.433375 2.383018 2.384214 1.486211 2.438611 3.837834 1.410125 4.598195 2.783739 0.000000 5.130456 4.182322 4.799666 3.775598 2.470905 3.859641 2.829579 4.661793 1.414146 2.416059 0.000000 5.260329 2.774193 3.652490 2.494194 2.864746 4.381939 2.474376 5.160095 2.449577 1.411306 1.409356 0.000000 2.758688 6.320279 4.965025 5.099426 2.170934 1.107989 2.730034 2.177002 3.403446 4.110214 4.598997 4.900036 0.000000 3.440200 6.953596 6.098690 5.884124 2.162566 1.107419 3.420771 2.164278 2.681094 4.579361 4.080602 4.875880 1.779682 0.000000 3.034602 3.957496 2.412745 2.675121 2.193558 2.789915 1.092845 3.449786 3.441330 2.162582 3.921730 3.448120 2.584557 3.792615 0.000000 2.134017 7.888553 6.656073 6.726052 3.501195 2.187239 4.361675 1.110852 4.326931 5.648625 5.636596 6.215261 2.538273 2.427079 4.330615 0.000000 2.043250 6.907458 6.116296 5.900289 2.767079 2.196117 3.701807 1.102445 3.215055 4.707879 4.355694 5.009575 3.096006 2.564130 4.027818 1.797622 0.000000 4.552411 6.084541 6.079243 5.366826 2.177630 2.752269 3.428844 3.524011 1.096933 3.880649 2.174424 3.438060 3.712993 2.458082 4.353378 4.225188 3.160085 0.000000 6.050617 4.847174 5.773588 4.661426 3.458057 4.730162 3.924277 5.475566 2.178022 3.413693 1.094761 2.171128 5.538675 4.771995 5.016483 6.396069 5.024964 2.499798 0.000000 6.231108 2.431575 3.975563 2.693374 3.957117 5.474307 3.453639 6.212976 3.454240 2.172200 2.197426 1.092823 5.969015 5.953815 4.330117 7.281201 6.010243 4.359129 2.536672 0.000000 0.990788 6.576148 4.932041 5.351234 3.470463 2.751356 3.481141 2.023483 4.727313 4.726995 5.713782 5.730206 2.579902 3.699321 2.943949 2.391050 2.878277 5.165206 6.696908 6.703306 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:11,9,12,6,8,7,5,10,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3CC3CC3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s1s6;s5;s4s7;s9;s10s11;s6;s6;s7;s8;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4653750 0.5946787 0.4557002 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= 4095 NPrTT= 21189 LenC2= 3832 LenP2D= 13511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.73D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.510133263651 -589.512307259478 -0.002173995827 -587.112848861822 2.399458397656 -589.452891230129 -2.340042368307 -589.765250475939 -0.312359245810 -589.456192208283 0.309058267656 -589.760064264634 -0.303872056351 -589.804008599608 -0.043944334973 -589.848850623355 -0.044842023747 -589.852100708281 -0.003250084927 -589.852372755330 -0.000272047049 -589.852379291814 -0.000006536484 -589.852380609119 -0.000001317305 -589.852323005562 0.000057603557 -589.852322733832 0.000000271731 -589.852323223047 -0.000000489215 -589.852323170388 0.000000052659 -589.852323294074 -0.000000123686 -589.852323298527 -0.000000004453 -589.852323298800 -0.000000000274 -589.852323298815 -0.000000000015 -589.852323298824 -0.000000000009 -589.852323299 22 5.871513000553e+02 -2.710313617656e+03 8.675693568182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 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= 6.27D-15 1.52D-09 XBig12= 3.48D+02 9.82D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 2.99D+02 5.34D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 7.36D-01 8.70D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 6.50D-04 3.49D-03. 44 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 8.53D-08 3.22D-05. 5 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 7.23D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.99D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.752 5.713 118.051 12.178 -11.710 58.817 278.970 -1.515 273.756 43.380 -46.165 102.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT711.800S 2017-07-29T02:09:34.000+02:00 -18.79826 -18.79821 -18.77238 -14.20877 -9.97472 -9.96249 -9.94352 -9.93662 -9.93551 -9.93467 -9.93455 -9.92550 -1.10739 -0.95186 -0.93946 -0.81799 -0.75182 -0.72423 -0.67965 -0.64211 -0.59644 -0.56412 -0.53073 -0.49680 -0.46609 -0.46052 -0.45722 -0.45557 -0.43203 -0.41726 -0.40951 -0.39861 -0.38138 -0.35059 -0.34588 -0.34054 -0.32518 -0.28872 -0.26719 -0.25910 -0.25468 -0.24865 -0.23620 -0.23116 -0.13609 -0.06319 -0.04786 0.02797 0.05625 0.06951 0.08615 0.09735 0.10194 0.11064 0.12010 0.12341 0.14201 0.14904 0.15691 0.16352 0.18209 0.19044 0.19375 0.21800 0.22201 0.24697 0.25204 0.27030 0.27456 0.29284 0.30176 0.30779 0.31785 0.32608 0.34020 0.34567 0.34810 0.37209 0.37871 0.38726 0.39050 0.39478 0.42042 0.44983 0.45984 0.47293 0.47654 0.50603 0.54112 0.55273 0.55838 0.57214 0.60192 0.60992 0.62698 0.67111 0.67516 0.68155 0.70807 0.72828 0.73688 0.80388 0.80997 0.82421 0.83577 0.87089 0.90715 0.92079 0.93942 0.94519 0.98466 0.99547 1.04679 1.05915 1.08631 1.09522 1.10231 1.13732 1.22594 1.29208 1.32086 1.37489 1.44735 1.54390 1.62225 1.74359 22.26458 22.48832 22.52897 22.54638 22.62036 22.63939 22.66961 22.75406 31.34507 41.44910 41.46391 41.55507 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 N C C C C C C C C H H H H H H H H H -0.420498 -0.208069 -0.208263 0.019108 0.568568 -0.602581 -0.501734 -0.313607 -0.406747 0.379096 -0.185813 -0.372862 0.224841 0.211706 0.282917 0.202631 0.230189 0.239107 0.237733 0.287561 0.336718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.083779 -0.208069 -0.208263 0.019108 0.568568 -0.166035 -0.218816 0.119213 -0.167641 0.379096 0.051919 -0.085302 0.00000 2.11138737e+00 1.26859451e+00 7.20757541e-01 1.39751515e+02 5.71254575e+00 1.18051345e+02 1.21784805e+01 -1.17097886e+01 5.88165952e+01 -5.7389 -0.0009 -0.0008 -0.0006 3.6284 10.0391 33.6536 54.1972 79.6609 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 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 32.8856 54.1948 79.6578 141.4126 170.6219 201.4243 259.9637 314.4323 343.1303 388.0397 421.0512 437.0805 482.0682 526.5026 581.5902 655.7687 691.7592 705.6006 742.5275 815.7788 842.6754 852.6494 921.0191 949.0229 977.0515 982.6553 990.1826 998.0942 1039.0862 1079.5921 1089.8043 1122.1648 1176.5212 1208.5991 1221.0360 1231.4069 1296.3708 1317.8709 1335.2986 1372.0075 1377.6982 1399.7914 1435.7644 1463.6579 1467.0774 1481.4665 1590.4774 1618.1324 2960.9215 2985.5392 3039.9268 3083.8229 3126.9310 3157.3154 3179.2427 3188.1539 3559.6955 5.0887 11.6936 5.7537 2.6926 4.7046 5.2489 3.3353 1.3553 2.6003 5.8953 2.8951 3.0213 4.7856 6.1349 3.5797 7.4646 2.0654 5.9145 7.0896 1.4927 2.4465 4.3237 1.4836 1.4108 2.1455 2.0382 5.9463 1.3555 3.0359 1.4663 2.0870 1.1282 1.1319 3.2245 1.5857 2.4207 1.3066 1.3848 1.2809 7.9625 1.2859 6.2303 2.7421 1.1050 1.1327 2.5882 6.5537 7.0611 1.0671 1.0613 1.1012 1.0970 1.0893 1.0933 1.0922 1.0962 1.0663 0.0032 0.0202 0.0215 0.0317 0.0807 0.1255 0.1328 0.0789 0.1804 0.5230 0.3024 0.3401 0.6553 1.0020 0.7134 1.8913 0.5823 1.7349 2.3030 0.5853 1.0235 1.8520 0.7415 0.7486 1.2067 1.1596 3.4350 0.7956 1.9313 1.0069 1.4604 0.8371 0.9231 2.7751 1.3929 2.1627 1.2938 1.4170 1.3457 8.8310 1.4380 7.1927 3.3304 1.3948 1.4363 3.3468 9.7678 10.8931 5.5120 5.5735 5.9958 6.1469 6.2752 6.4212 6.5045 6.5646 7.9609 1.2609 0.1480 0.9823 4.8625 7.6017 2.6889 14.5798 131.6018 54.1301 1.4209 4.7522 7.4592 1.2118 1.8378 12.6197 7.3680 33.5844 11.1400 21.0652 37.9557 8.0731 6.3118 4.2104 4.7627 11.4924 46.3824 0.9320 0.5579 24.2079 48.7305 14.0400 10.7686 8.9391 101.1499 97.1007 83.2007 0.7154 4.8604 10.0317 102.5006 28.1840 2.0971 13.8032 10.4697 5.1189 35.9074 3.4225 4.9210 70.6498 56.3015 16.7841 26.7720 9.4519 14.0032 2.1379 4.4491 6.3506 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.14 -0.23 0.22 0.03 -0.04 0.02 0.13 -0.04 -0.16 0.07 -0.02 -0.05 0.02 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