Gaussian 09 GINC-KIMIK2101 CBGUSER 000138364 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18NN2C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s1;s6;s7s9;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21013.inp" -scrdir="/scratch/" chk=000138364.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 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 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 10 2 5 8 4 4 5 6 7 11 9 12 10 13 14 15 16 10 17 18 1.3473 1.3644 1.4439 1.3448 1.4435 1.3662 1.3889 1.4071 1.0818 1.4088 1.0808 1.4122 1.0819 1.0929 1.0929 1.0928 1.4306 1.0898 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 4 4 5 2 2 3 1 1 3 3 3 9 4 4 10 1 1 1 14 14 15 6 6 10 7 7 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 4 5 6 6 3 7 7 3 11 11 9 12 12 10 13 13 14 15 16 15 16 16 10 17 17 9 18 18 114.7536 119.3576 125.8888 104.6625 107.0557 127.2744 125.67 109.0739 130.3761 120.5501 104.4544 122.521 133.0246 110.9352 125.8995 123.1653 113.5525 123.8539 122.5936 109.5724 108.3212 108.3301 109.9702 109.973 110.6332 123.9147 118.2515 117.8338 123.7732 118.2753 117.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 2 2 8 8 2 2 2 5 5 5 1 1 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 12 12 4 4 13 13 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 2 2 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 4 4 3 11 3 11 14 15 16 14 15 16 3 7 2 7 2 7 1 11 1 11 9 12 9 12 10 13 10 13 10 17 10 17 9 18 9 18 7 18 7 18 -0.009 179.9819 0.0117 -179.9945 -179.9786 0.0153 179.9969 -60.0321 60.0172 -0.0132 119.9578 -119.9929 0.0026 179.9975 0.0043 -179.9912 -179.9993 0.0052 -0.0091 179.998 179.9944 0.0015 -0.0091 179.9998 179.9867 -0.0044 -179.9988 0.0056 -0.0044 180.0 0.0135 -179.9962 -179.9951 -0.0048 0.0093 179.9996 -179.9951 -0.0048 -0.0152 179.9945 179.9946 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2828 LenP2D= 10477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.66D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01111 0.01639 0.01779 0.01829 0.01849 0.01910 0.01959 0.01980 0.02056 0.02104 0.02166 0.02219 0.02388 0.07687 0.07699 0.13094 0.15706 0.16000 0.16000 0.16000 0.16062 0.16110 0.16229 0.18839 0.20646 0.22281 0.25010 0.26215 0.32552 0.34458 0.34487 0.34581 0.34747 0.34914 0.35191 0.35718 0.35827 0.36331 0.39856 0.40531 0.41141 0.43182 0.43455 0.44955 0.48980 0.51151 0.53828 0.58495 RFO step: Lambda=-8.40349023D-07. 1 2 0.00038105 0.00000016 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.62462 2.60946 2.76881 2.61916 2.75097 2.67782 2.69940 2.69524 2.05423 2.64297 2.07032 2.64309 2.06819 2.08043 2.08317 2.08316 2.72157 2.07065 2.07100 1.99505 2.06232 2.22581 1.80018 1.82692 2.09848 2.35779 1.94822 2.22792 2.10705 1.85441 2.13023 2.29855 2.06179 2.11064 2.11076 2.05624 2.10073 2.12622 1.91039 1.91612 1.91611 1.91208 1.91208 1.89699 2.11885 2.09066 2.07368 2.12396 2.08643 2.07279 0.00003 3.14157 -0.00003 3.14159 -3.14158 0.00005 3.14139 -1.04239 1.04200 -0.00025 2.09915 -2.09964 -0.00001 3.14158 -0.00001 3.14159 3.14159 0.00000 0.00002 3.14158 -3.14157 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00037 -0.00008 -0.00011 -0.00013 0.00006 -0.00013 0.00003 0.00012 0.00007 0.00018 -0.00008 -0.00007 -0.00002 0.00004 0.00000 0.00000 -0.00011 0.00005 0.00002 -0.00002 -0.00005 0.00007 -0.00004 0.00013 0.00000 -0.00013 -0.00004 -0.00005 0.00009 -0.00003 0.00006 -0.00003 -0.00016 0.00018 -0.00001 -0.00011 0.00001 0.00009 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00014 -0.00005 -0.00009 0.00004 0.00004 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00019 -0.00026 -0.00009 -0.00004 -0.00017 -0.00037 0.00000 -0.00006 -0.00002 0.00007 -0.00005 0.00021 -0.00009 -0.00009 -0.00004 -0.00004 0.00004 0.00001 -0.00007 -0.00008 -0.00010 0.00017 -0.00023 -0.00016 0.00002 0.00014 0.00021 -0.00042 0.00020 0.00025 -0.00009 -0.00016 -0.00014 0.00018 -0.00003 -0.00014 -0.00030 0.00044 -0.00010 0.00004 0.00004 -0.00001 -0.00001 0.00005 0.00016 -0.00014 -0.00001 -0.00010 0.00024 -0.00014 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00073 -0.00008 -0.00022 -0.00019 0.00017 -0.00010 0.00009 0.00033 0.00020 0.00039 -0.00020 -0.00031 -0.00001 0.00018 0.00001 0.00001 -0.00032 0.00016 0.00008 -0.00011 -0.00014 0.00025 0.00020 0.00050 0.00002 -0.00052 -0.00039 -0.00001 0.00040 -0.00020 0.00040 -0.00020 -0.00066 0.00091 -0.00025 -0.00048 0.00009 0.00039 0.00028 -0.00007 -0.00008 -0.00012 -0.00012 0.00011 0.00060 -0.00011 -0.00049 0.00013 0.00026 -0.00038 -0.00006 -0.00003 0.00008 0.00003 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00093 -0.00034 -0.00031 -0.00023 0.00000 -0.00047 0.00008 0.00027 0.00018 0.00046 -0.00025 -0.00010 -0.00011 0.00009 -0.00003 -0.00003 -0.00028 0.00017 0.00001 -0.00018 -0.00024 0.00042 -0.00004 0.00035 0.00004 -0.00039 -0.00018 -0.00043 0.00061 0.00005 0.00032 -0.00037 -0.00081 0.00109 -0.00028 -0.00062 -0.00021 0.00083 0.00018 -0.00003 -0.00004 -0.00013 -0.00013 0.00016 0.00075 -0.00025 -0.00050 0.00003 0.00049 -0.00053 -0.00006 -0.00003 0.00007 0.00002 0.00004 -0.00001 -0.00001 -0.00009 0.00006 0.00002 -0.00005 0.00009 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 2.62555 2.60912 2.76850 2.61893 2.75097 2.67735 2.69948 2.69551 2.05441 2.64343 2.07007 2.64299 2.06808 2.08052 2.08314 2.08313 2.72129 2.07082 2.07101 1.99487 2.06208 2.22623 1.80014 1.82726 2.09852 2.35740 1.94804 2.22749 2.10765 1.85446 2.13054 2.29818 2.06098 2.11173 2.11048 2.05561 2.10052 2.12705 1.91058 1.91609 1.91607 1.91194 1.91195 1.89715 2.11960 2.09041 2.07318 2.12399 2.08693 2.07226 -0.00003 3.14154 0.00004 -3.14157 -3.14154 0.00004 3.14138 -1.04248 1.04206 -0.00023 2.09909 -2.09955 0.00001 -3.14158 0.00001 -3.14158 3.14159 0.00000 -0.00002 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000070 0.001156 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.315610e-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 1 1 1 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 10 2 5 8 4 4 5 6 7 11 9 12 10 13 14 15 16 10 17 18 1.3889 1.3809 1.4652 1.386 1.4557 1.417 1.4285 1.4263 1.087 1.3986 1.0956 1.3987 1.0944 1.1009 1.1024 1.1024 1.4402 1.0957 1.0959 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 2 2 5 1 4 4 5 2 2 3 1 1 3 3 3 9 4 4 10 1 1 1 14 14 15 6 6 10 7 7 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 4 5 6 6 3 7 7 3 11 11 9 12 12 10 13 13 14 15 16 15 16 16 10 17 17 9 18 18 114.3081 118.1624 127.5295 103.1426 104.6746 120.2343 135.0911 111.6248 127.6504 120.7249 106.2499 122.0529 131.6972 118.132 120.9306 120.9374 117.8136 120.3632 121.8232 109.4575 109.7858 109.7849 109.5539 109.5539 108.6896 121.4012 119.7858 118.813 121.694 119.5437 118.7622 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001 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 5 8 2 2 8 8 2 2 2 5 5 5 1 1 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 12 12 4 4 13 13 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 2 2 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 4 4 3 11 3 11 14 15 16 14 15 16 3 7 2 7 2 7 1 11 1 11 9 12 9 12 10 13 10 13 10 17 10 17 9 18 9 18 7 18 7 0.0016 179.999 -0.0019 -180.0003 -179.999 0.0026 179.9886 -59.7247 59.7024 -0.0144 120.2723 -120.3006 -0.0006 -180.0009 -0.0005 -180.0002 179.9997 -0.0001 0.0014 179.9995 180.0012 -0.0007 0.0002 -180.0002 180.0004 0.0 -179.9997 0.0003 0.0 180.0 -0.0003 -180.0003 180.0002 0.0001 0.0 180.0003 -180.0001 0.0002 0.0002 -180.0001 180.0002 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18NN2C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s1;s6;s7s9;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.347334 0.000000 2.158387 2.271724 0.000000 2.130962 1.344778 1.443473 0.000000 1.364375 2.283913 1.366219 2.259868 0.000000 3.511972 3.614831 1.388929 2.537949 2.451264 0.000000 3.519723 2.497955 2.475515 1.407062 3.590283 3.001741 0.000000 1.443905 2.409915 3.567311 3.505683 2.501219 4.875334 4.844444 0.000000 4.406924 4.086427 2.304806 2.771567 3.621400 1.408791 2.507442 5.842959 0.000000 4.411668 3.668466 2.705550 2.358408 4.050520 2.506103 1.412187 5.832623 1.430647 0.000000 2.149164 3.295764 2.248073 3.331983 1.081826 2.933743 4.628658 2.804268 4.276780 4.941076 0.000000 4.099480 4.472019 2.204057 3.534029 2.829086 1.080843 4.082531 5.329562 2.195198 3.493866 2.911266 0.000000 4.120416 2.883659 3.480352 2.201443 4.461310 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0.88856 0.64129 -0.00060 0.46912 -0.32758 0.38750 -0.00060 0.16459 0.00087 2.27582 -0.23011 0.51026 0.00042 0.86927 0.00670 1.37784 -0.20293 -0.00090 0.69359 0.20424 -0.10687 -0.00087 -1.58805 0.13540 -0.22130 2.05023 1.96545 0.53909 0.00075 -2.07971 -0.69171 -1.20700 0.80989 -0.24929 -0.03780 -0.12907 -0.82965 0.46651 -0.42180 -0.49581 -0.64205 -0.11774 -0.00004 -0.13742 1.32626 -1.44933 -1.46392 -1.06038 2.95778 1.22251 0.23030 2.78666 -0.23249 -0.07722 0.05607 -0.05302 -0.03950 -0.06642 0.06063 -0.04846 -0.00461 -0.04650 -0.06189 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15927 0.83098 0.85149 0.62693 1.00219 0.96316 1.10264 0.06101 0.06975 0.38599 1.15986 0.83014 0.89534 0.79771 0.93804 1.00018 0.94762 0.03899 0.14394 0.29777 1.17423 0.81385 0.75992 0.36636 0.94015 0.91913 0.82065 -0.11675 -0.19407 0.22122 1.17428 0.81388 0.76997 0.33033 0.89397 0.91130 0.83050 0.01845 0.03571 0.21724 1.17423 0.81414 0.75211 0.49635 0.90840 0.88520 0.85786 0.08782 0.14220 0.24748 1.17433 0.81409 0.75068 0.53301 0.92412 0.94403 0.76565 0.08108 0.16664 0.24499 1.17435 0.81414 0.75312 0.52348 0.90924 0.94895 0.76678 0.03594 0.16237 0.24273 1.17420 0.81438 0.74261 0.67420 0.76652 0.97517 0.97925 0.06648 0.18740 0.21774 1.17441 0.81418 0.75480 0.51927 0.93356 0.90659 0.76468 0.11889 -0.00892 0.25896 1.17442 0.81420 0.75625 0.51288 0.93206 0.90824 0.76043 0.10135 -0.00988 0.25970 0.51363 0.21748 0.51919 0.23178 0.51711 0.22780 0.51472 0.26609 0.51233 0.23243 0.51236 0.23238 0.52047 0.26028 0.51923 0.25985 1.8690 -2.2733 -0.0003 2.9430 -45.3324 -54.6562 -62.1439 -4.7045 -0.0008 -0.0005 8.7117 -0.6120 -8.0997 -4.7045 -0.0008 -0.0005 18.0804 -8.9922 0.0005 -10.5837 -4.8901 -0.0008 5.1876 2.7117 0.0014 -0.0005 -1171.9330 -390.5160 -73.2081 -6.1779 0.0017 -19.1237 0.0001 -0.0055 0.0014 -280.7935 -249.1324 -94.1968 0.0008 0.0032 5.9383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18NN2C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s1;s6;s7s9;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.388889 0.000000 2.238281 2.351026 0.000000 2.173799 1.385999 1.455749 0.000000 1.380864 2.326962 1.417043 2.274287 0.000000 3.656947 3.684708 1.428460 2.500778 2.629771 0.000000 3.574844 2.523928 2.504998 1.426258 3.634937 2.903740 0.000000 1.465191 2.448819 3.673014 3.565929 2.553145 5.068468 4.908493 0.000000 4.577871 4.195309 2.424988 2.821035 3.814072 1.398600 2.479319 6.040867 0.000000 4.543291 3.742746 2.822671 2.419102 4.201430 2.475723 1.398664 5.972790 1.440194 0.000000 2.163724 3.343906 2.288888 3.350044 1.087049 3.157958 4.678200 2.860452 4.494563 5.107784 0.000000 4.248126 4.552918 2.202172 3.500352 2.995789 1.095569 3.999274 5.547133 2.175277 3.472825 3.150115 0.000000 4.111682 2.830240 3.498179 2.193185 4.465625 3.998173 1.094438 5.275483 3.480165 2.183664 5.543229 5.093711 0.000000 2.105573 3.362475 4.019615 4.273348 2.673703 5.303474 5.680346 1.100915 6.444564 6.599809 2.533606 5.572632 6.177520 0.000000 2.110801 2.741160 4.245036 3.950667 3.255807 5.638631 5.189127 1.102365 6.520071 6.330084 3.611979 6.173809 5.424868 1.799887 0.000000 2.110788 2.740989 4.245092 3.950586 3.255943 5.638711 5.189000 1.102363 6.520089 6.330016 3.612208 6.173950 5.424670 1.799887 1.791429 0.000000 5.628365 5.290953 3.425334 3.916219 4.760378 2.163167 3.453991 7.084582 1.095739 2.189959 5.315108 2.506176 4.365232 7.424664 7.576129 7.576166 0.000000 5.580049 4.666157 3.918106 3.418987 5.295805 3.451299 2.160777 6.984336 2.189552 1.095927 6.201508 4.356736 2.516259 7.657822 7.292084 7.291991 2.495622 0.000000 3.7388967 0.9954228 0.7901035 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2814 LenP2D= 10390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.21D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.383138147724 -418.390577970402 -0.007439822678 -418.517498224467 -0.126920254065 -418.532888014953 -0.015389790486 -418.550958037809 -0.018070022856 -418.554240741088 -0.003282703279 -418.554630487416 -0.000389746328 -418.554662674581 -0.000032187165 -418.554665718176 -0.000003043595 -418.554677304927 -0.000011586751 -418.554677297786 0.000000007141 -418.554677402141 -0.000000104355 -418.554677423491 -0.000000021350 -418.554677429047 -0.000000005556 -418.554677429574 -0.000000000527 -418.554677429589 -0.000000000015 -418.554677429593 -0.000000000004 -418.554677430 17 4.171485937818e+02 -1.947413272140e+03 6.247241978767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24060208. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.35329017e-01 -8.94370776e-01 -1.11676672e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023897589 -0.016128808 0.000023631 0.020514988 0.037743527 -0.000012378 -0.008295960 -0.021103963 0.000005108 -0.016620965 -0.008524152 0.000008088 0.034969057 -0.005567738 -0.000017957 -0.041780106 0.031414111 0.000017995 -0.018597730 -0.017249529 -0.000012873 0.003173770 0.003168815 -0.000037832 -0.008515980 -0.017451604 -0.000024225 0.004257124 0.012084215 0.000020565 -0.000076687 -0.002726818 -0.000002714 0.001764792 -0.007279630 0.000000650 0.001001247 0.007166077 -0.000000349 0.002603422 -0.004191209 0.000002031 0.006450556 0.003811284 -0.003043201 0.006454745 0.003833368 0.003075287 -0.006338830 -0.000208768 -0.000000534 -0.004861032 0.001210822 -0.000001291 0.041780106 0.012958338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -418.571519363199 -418.571522652553 -0.000003289353 -418.571519594558 0.000003057995 -418.571524271758 -0.000004677200 -418.571524467116 -0.000000195358 -418.571524476246 -0.000000009130 -418.571524477738 -0.000000001492 -418.571524477815 -0.000000000077 -418.571524477833 -0.000000000019 -418.571524477834 -0.000000000001 -418.571524478 10 4.165105018872e+02 -1.929633994939e+03 6.162426046300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058905. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 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 O O O O O O O O O O O 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 -14.087029 -14.012715 -9.945820 -9.938343 -9.923055 -9.909764 -9.906129 -9.901348 -9.900936 -9.900282 -0.963851 -0.785542 -0.748311 -0.713530 -0.663746 -0.643585 -0.558415 -0.545630 -0.517082 -0.465506 -0.452206 -0.434443 -0.430563 -0.387692 -0.381930 -0.374344 -0.364943 -0.359132 -0.318336 -0.303350 -0.298261 -0.251803 -0.234001 -0.215905 -0.182328 -0.064775 -0.004927 0.002717 0.072892 0.082606 0.099891 0.115777 0.120522 0.121458 0.140772 0.149730 0.153396 0.158339 0.174805 0.187848 0.210669 0.217228 0.218864 0.228883 0.251797 0.275250 0.281117 0.296260 0.303392 0.323094 0.329910 0.346511 0.354472 0.356665 0.376992 0.389541 0.396019 0.399571 0.406676 0.408876 0.433519 0.441336 0.454160 0.461295 0.508098 0.509315 0.528473 0.568340 0.582990 0.592527 0.623188 0.629549 0.661840 0.681396 0.709936 0.742377 0.750394 0.798263 0.867709 0.916030 0.925144 0.953681 0.977796 1.006403 1.030579 1.052405 1.078811 1.096686 1.121007 1.157644 1.191382 1.208649 1.285160 1.386097 1.447912 1.496389 22.278023 22.507474 22.531219 22.572567 22.598671 22.679584 22.686882 22.777133 31.402207 31.551290 22.046586 22.047915 15.957131 15.954973 15.952702 15.953156 15.955648 15.956193 15.955988 15.956579 1.919778 1.695695 1.749861 1.633454 1.677705 1.666696 1.595677 1.567117 1.393804 1.311223 1.525063 1.295545 1.120329 1.232725 1.467977 1.236845 1.422699 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0.12244 0.00026 0.96073 0.09139 0.00000 -0.15226 -0.39629 -0.00099 -1.40219 -0.59195 0.65916 0.00037 2.54843 -1.29040 -0.00011 -2.08254 -0.62647 -0.74637 -0.40159 0.64671 0.05075 -0.05676 -0.82467 0.18924 -0.33791 -0.62541 0.88551 0.11252 -0.00006 -0.39194 0.68367 -2.00395 -0.72435 -0.91154 2.96777 1.19883 -0.29485 2.82448 0.34183 -0.07577 0.03903 -0.07698 -0.04869 -0.05329 0.04959 0.05627 -0.02898 -0.03476 -0.06216 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15935 0.83097 0.85180 0.65046 0.98519 0.95206 1.09393 0.07893 0.07875 0.39036 1.16005 0.82997 0.90460 0.84087 0.90466 0.97461 0.94278 0.05294 0.16329 0.31152 1.17430 0.81398 0.75413 0.42079 0.91684 0.90167 0.81449 -0.11001 -0.19256 0.23060 1.17436 0.81392 0.76772 0.38600 0.88049 0.90545 0.81107 -0.00220 0.01579 0.22923 1.17430 0.81423 0.75234 0.49456 0.89044 0.87347 0.84929 0.09096 0.14575 0.25544 1.17438 0.81411 0.75088 0.53727 0.90467 0.93903 0.76877 0.06018 0.17706 0.24857 1.17437 0.81414 0.75295 0.52530 0.90705 0.94355 0.76660 0.03122 0.15684 0.24084 1.17424 0.81442 0.74066 0.68468 0.75441 0.97045 0.97437 0.06864 0.19013 0.21892 1.17441 0.81420 0.75476 0.51885 0.93191 0.90573 0.76549 0.11306 0.00044 0.25696 1.17442 0.81420 0.75571 0.51823 0.93185 0.90852 0.75895 0.09313 -0.00053 0.25690 0.51150 0.21788 0.51533 0.24933 0.51294 0.24217 0.51100 0.26766 0.50830 0.23507 0.50830 0.23507 0.51602 0.26270 0.51594 0.26099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.071795 -0.085283 0.275761 0.018173 -0.340766 -0.374925 -0.312850 -0.590926 -0.235810 -0.211389 0.270623 0.235346 0.244892 0.221338 0.256631 0.256637 0.221278 0.223065 0.00000 7.50247782e-01 -8.31596453e-01 1.02321739e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9069 -2.1137 0.0000 2.8468 -43.1083 -55.2834 -62.6737 -4.3745 -0.0004 0.0000 10.5801 -1.5949 -8.9852 -4.3745 -0.0004 0.0000 22.1148 -5.4230 0.0076 -9.3774 -3.5039 0.0020 5.3588 3.9601 0.0038 0.0008 -1209.7152 -393.7024 -74.2430 -4.7753 0.0116 -22.4983 0.0040 0.0163 0.0046 -290.8986 -265.2203 -94.0722 0.0012 0.0089 4.8831 0 -418.5715245 3.177E-9 1.369E-4 7.8660601,-1.1857914,-6.6802687,-3.252354,-0.0003257,0.0000211 C01 [X(C8H8N2)] 0.7502478 -0.8315965 0.000001 @ 0.000238301 -0.000419370 -0.000002707 -0.000303203 0.000297767 0.000002100 0.000193705 0.000163202 -0.000001439 0.000086903 -0.000061831 0.000000027 -0.000091994 0.000097613 0.000003323 0.000214802 -0.000452429 -0.000000727 -0.000190520 0.000198717 -0.000000129 -0.000132726 0.000081351 -0.000000493 0.000031362 0.000317329 0.000000193 0.000096118 -0.000097328 -0.000000460 -0.000017630 -0.000081397 -0.000000001 -0.000089260 0.000081687 0.000000103 0.000040372 -0.000019910 0.000000023 0.000035854 -0.000034062 -0.000000041 -0.000004610 -0.000016866 -0.000008489 -0.000005200 -0.000017010 0.000008349 -0.000059898 -0.000000403 0.000000169 -0.000042377 -0.000037061 0.000000198 124.099 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18NN2C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s1;s6;s7s9;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000138364 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18NN2C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s1;s6;s7s9;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15558.inp" -scrdir="/scratch/" chk=000138364-Freq.chk nprocshared=8 mem=21GB #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 000138364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 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 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000452 0.000137 0.001571 0.000611 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.012900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 478.3093567268 116 272 116 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18NN2C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s1;s6;s7s9;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.388889 0.000000 2.238281 2.351026 0.000000 2.173798 1.385998 1.455748 0.000000 1.380864 2.326963 1.417044 2.274286 0.000000 3.656947 3.684709 1.428460 2.500778 2.629772 0.000000 3.574844 2.523928 2.504998 1.426258 3.634937 2.903740 0.000000 1.465192 2.448819 3.673014 3.565929 2.553145 5.068468 4.908494 0.000000 4.577871 4.195309 2.424987 2.821035 3.814072 1.398600 2.479320 6.040867 0.000000 4.543290 3.742746 2.822670 2.419103 4.201430 2.475723 1.398664 5.972790 1.440194 0.000000 2.163724 3.343906 2.288889 3.350043 1.087049 3.157959 4.678201 2.860452 4.494563 5.107784 0.000000 4.248125 4.552917 2.202172 3.500351 2.995789 1.095568 3.999273 5.547133 2.175276 3.472824 3.150116 0.000000 4.111681 2.830239 3.498179 2.193186 4.465626 3.998174 1.094439 5.275484 3.480166 2.183664 5.543229 5.093711 0.000000 2.105573 3.362475 4.019615 4.273348 2.673703 5.303474 5.680347 1.100915 6.444564 6.599809 2.533606 5.572632 6.177520 0.000000 2.110801 2.741160 4.245037 3.950667 3.255807 5.638632 5.189127 1.102365 6.520071 6.330084 3.611979 6.173809 5.424868 1.799888 0.000000 2.110788 2.740989 4.245092 3.950585 3.255943 5.638711 5.189000 1.102363 6.520089 6.330016 3.612208 6.173950 5.424670 1.799887 1.791429 0.000000 5.628365 5.290953 3.425333 3.916219 4.760378 2.163167 3.453991 7.084583 1.095739 2.189959 5.315109 2.506176 4.365232 7.424664 7.576129 7.576166 0.000000 5.580049 4.666157 3.918106 3.418988 5.295805 3.451298 2.160777 6.984336 2.189552 1.095927 6.201508 4.356735 2.516260 7.657822 7.292084 7.291991 2.495621 0.000000 C8H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:18NN2C3C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s1;s6;s7s9;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 3.7388967 0.9954228 0.7901035 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= 2926 NPrTT= 15112 LenC2= 2814 LenP2D= 10390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.21D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.406290879891 -418.394158311641 0.012132568250 -418.538017449074 -0.143859137433 -418.556441313632 -0.018423864558 -418.567007367219 -0.010566053587 -418.571012016837 -0.004004649618 -418.571493958806 -0.000481941969 -418.571514624759 -0.000020665953 -418.571518298979 -0.000003674220 -418.571524208312 -0.000005909334 -418.571524261939 -0.000000053627 -418.571524286822 -0.000000024883 -418.571524310310 -0.000000023488 -418.571524313888 -0.000000003577 -418.571524313989 -0.000000000102 -418.571524313999 -0.000000000010 -418.571524314005 -0.000000000006 -418.571524314 17 4.165105008393e+02 -1.929633976134e+03 6.162425942537e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24059097. IVT= 60770 IEndB= 60770 NGot= 2818572288 MDV= 2795483228 LenX= 2795483228 LenY= 2795469331 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24053822. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 3.54D+02 1.41D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 1.12D+02 2.29D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 7.32D-01 1.32D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 2.31D-04 2.98D-03. 38 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 2.42D-08 2.52D-05. 8 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 1.60D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 6.41D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.037 1.780 101.450 0.003 -0.001 44.759 292.663 -1.531 241.479 0.007 -0.005 66.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT332.600S 2017-07-12T15:42:10.000+02:00 -14.08703 -14.01272 -9.94582 -9.93834 -9.92305 -9.90976 -9.90613 -9.90135 -9.90094 -9.90028 -0.96385 -0.78554 -0.74831 -0.71353 -0.66375 -0.64359 -0.55841 -0.54563 -0.51708 -0.46551 -0.45221 -0.43444 -0.43056 -0.38769 -0.38193 -0.37434 -0.36494 -0.35913 -0.31834 -0.30335 -0.29826 -0.25180 -0.23400 -0.21591 -0.18233 -0.06477 -0.00493 0.00272 0.07289 0.08261 0.09989 0.11578 0.12052 0.12146 0.14077 0.14973 0.15340 0.15834 0.17480 0.18785 0.21067 0.21723 0.21886 0.22888 0.25180 0.27525 0.28112 0.29626 0.30339 0.32309 0.32991 0.34651 0.35447 0.35666 0.37699 0.38954 0.39602 0.39957 0.40668 0.40888 0.43352 0.44134 0.45416 0.46129 0.50810 0.50931 0.52847 0.56834 0.58299 0.59253 0.62319 0.62955 0.66184 0.68140 0.70994 0.74238 0.75039 0.79826 0.86771 0.91603 0.92514 0.95368 0.97780 1.00640 1.03058 1.05241 1.07881 1.09669 1.12101 1.15764 1.19138 1.20865 1.28516 1.38610 1.44791 1.49639 22.27802 22.50747 22.53122 22.57257 22.59867 22.67958 22.68688 22.77713 31.40221 31.55129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.071795 -0.085283 0.275762 0.018170 -0.340765 -0.374924 -0.312851 -0.590926 -0.235810 -0.211389 0.270623 0.235346 0.244892 0.221338 0.256631 0.256637 0.221278 0.223065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.071795 -0.085283 0.275762 0.018170 -0.070142 -0.139578 -0.067959 0.143680 -0.014532 0.011676 0.00000 7.51024002e-01 8.30897058e-01 -1.52904979e-06 1.47037359e+02 1.78032214e+00 1.01450133e+02 3.31131505e-03 -1.44510495e-03 4.47594952e+01 -13.8944 -8.9668 -0.0006 -0.0006 0.0007 2.5671 14.8240 134.4444 251.2626 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 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 13.9155 134.4443 251.2625 265.3919 283.4864 432.7650 466.9128 488.9587 570.5128 604.6300 609.2750 666.3420 725.7440 763.7420 783.5903 817.9016 860.0485 889.4379 949.2653 959.9278 981.2671 999.1799 1049.1243 1122.9478 1123.8208 1148.7357 1161.4958 1238.8435 1276.3014 1302.9216 1346.1358 1396.5769 1399.2744 1443.8931 1455.9417 1475.3484 1493.3295 1509.7092 1556.9947 1637.3453 3010.0660 3104.3014 3126.1597 3126.2197 3137.5610 3155.1354 3168.8125 3234.1402 1.0778 3.2059 4.1416 3.1028 4.0408 2.8407 3.6409 6.0040 3.3380 6.6318 4.4694 5.2871 1.3461 1.8069 2.0221 4.1295 1.5994 5.6241 1.3580 6.4134 1.3032 2.2819 1.6704 1.5282 1.3354 1.6708 1.1295 2.1471 2.5662 2.8698 2.7527 2.5818 2.4976 1.3996 1.0411 2.7162 1.4905 3.2636 6.2313 7.4503 1.0332 1.1021 1.0895 1.0976 1.0896 1.0960 1.0995 1.0991 0.0001 0.0341 0.1541 0.1288 0.1913 0.3135 0.4677 0.8457 0.6401 1.4284 0.9775 1.3831 0.4177 0.6210 0.7315 1.6276 0.6970 2.6214 0.7210 3.4819 0.7393 1.3422 1.0832 1.1354 0.9937 1.2990 0.8978 1.9415 2.4629 2.8704 2.9389 2.9668 2.8812 1.7192 1.3002 3.4834 1.9583 4.3826 8.9002 11.7681 5.5155 6.2575 6.2732 6.3200 6.3196 6.4283 6.5049 6.7735 0.4572 7.5916 3.1289 6.2439 0.1704 11.7919 3.2502 0.6741 0.7232 0.3224 7.6840 0.3519 0.0147 78.9888 59.9988 5.6301 0.3707 3.0910 2.1514 5.9055 0.0186 5.8478 6.3272 2.9215 2.4133 32.5234 1.3194 4.9755 13.2937 2.6124 4.6831 27.9200 3.4992 8.4675 15.7625 4.1485 5.6459 12.8353 1.2075 7.1321 45.8115 14.1209 4.5636 6.4522 11.4778 30.7875 24.3695 0.3677 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.52 0.02 0.49 0.34 -0.02 -0.49 0.34 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.57 0.24 0.16 -0.25 -0.24 -0.16 -0.25 0.00 0.00 -0.31 0.00 0.00 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