Gaussian 09 GINC-KIMIK2070 CBGUSER 000256456 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1386063999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,7,8,10,9,6,5,2,1,4,3/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24FFN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s8;s2s7;s9s10;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2513.inp" -scrdir="/scratch/" chk=000256456.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000256456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 9 10 4 5 6 7 8 12 13 10 17 9 18 11 11 19 14 20 15 21 16 22 16 23 24 1.3308 1.3308 1.2416 1.4461 1.4503 1.4051 1.4051 1.4041 1.4041 1.3972 1.0895 1.3972 1.0895 1.3979 1.3979 1.0897 1.397 1.0885 1.397 1.0885 1.399 1.09 1.399 1.09 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 3 3 3 7 4 4 12 5 5 10 5 5 9 1 1 8 2 2 7 9 9 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 3 4 5 5 5 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 15 15 15 16 16 16 5 6 7 8 8 12 13 13 10 17 17 9 18 18 8 11 11 7 11 11 10 19 19 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 119.2943 118.3825 118.9719 118.9712 121.6142 119.1744 119.1839 121.2709 117.521 121.0119 121.4666 117.521 121.0119 121.4666 118.1742 118.1859 123.6396 118.1741 118.186 123.6396 116.0609 121.9695 121.9695 118.8958 120.5373 120.5666 118.896 120.5374 120.5663 120.4092 119.6252 119.9655 120.4089 119.6253 119.9657 120.1166 119.9416 119.9418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 4 4 3 3 3 3 8 8 3 3 7 7 4 4 13 13 4 4 12 12 5 5 17 17 5 5 18 18 1 1 8 8 2 2 7 7 6 6 20 20 6 6 21 21 12 12 22 22 13 13 23 23 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 5 5 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 8 12 13 10 17 10 17 9 18 9 18 14 20 14 20 15 21 15 21 2 11 2 11 1 11 1 11 10 19 10 19 9 19 9 19 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 179.987 93.7447 -93.7649 93.5134 -93.3863 171.5789 -8.1635 -0.705 179.5525 -171.5792 8.1633 0.7048 -179.5527 172.3776 -7.4346 -0.574 179.6138 -172.3758 7.4369 0.5751 -179.6121 -179.8829 0.3245 -0.1418 -179.9343 179.8832 -0.3241 0.142 179.9347 179.7554 -0.1699 -0.0372 -179.9625 -179.7555 0.1698 0.037 179.9623 0.2513 -179.8771 -179.9366 -0.065 -0.2536 179.876 179.9337 0.0633 0.0593 179.9733 -179.8118 0.1022 -0.0581 -179.9722 179.8118 -0.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5431 LenP2D= 18343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.20D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00541 0.00712 0.01827 0.01861 0.01990 0.02049 0.02067 0.02080 0.02081 0.02085 0.02103 0.02104 0.02113 0.02116 0.02119 0.02124 0.02135 0.02166 0.02332 0.02951 0.08069 0.14838 0.15345 0.15808 0.15966 0.15996 0.16001 0.16008 0.16052 0.18891 0.20858 0.22100 0.22245 0.23006 0.23503 0.23612 0.24512 0.25021 0.26352 0.30108 0.31629 0.34799 0.34811 0.34863 0.34888 0.34916 0.34952 0.34992 0.35141 0.40056 0.41225 0.41641 0.41785 0.43142 0.44046 0.44803 0.45160 0.45322 0.45788 0.45952 0.46967 0.50304 0.51692 0.54869 0.59749 0.87172 RFO step: Lambda=-1.44438947D-07. 1 2 0.00085477 0.00000040 0.00000020 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.65480 2.65857 2.47102 2.71384 2.70524 2.69055 2.68124 2.68401 2.69298 2.64106 2.06484 2.65091 2.06472 2.65507 2.66477 2.06444 2.66509 2.06916 2.65747 2.06770 2.67360 2.06931 2.68286 2.07044 2.07055 1.99033 2.00394 2.17186 2.00410 2.10722 2.00601 2.18005 2.09712 2.05480 2.09807 2.13031 2.06401 2.09551 2.12367 2.07087 2.06156 2.15075 2.07312 2.04975 2.16032 2.02927 2.12882 2.12509 2.09503 2.06464 2.12351 2.08398 2.07464 2.12456 2.09168 2.09473 2.09678 2.10214 2.09213 2.08891 2.09642 2.09452 2.09225 -3.14061 0.00052 -3.14084 -3.14016 0.00199 3.14138 -0.00035 -0.00046 3.14099 -3.14155 -0.00012 0.00027 -3.14149 -3.14113 0.00056 -0.00008 -3.14157 3.14111 -0.00018 0.00011 -3.14118 -3.14128 0.00031 0.00046 -3.14114 3.14159 0.00009 0.00017 -3.14133 3.14144 -0.00045 -0.00024 3.14105 -3.14157 0.00033 0.00003 -3.14126 -0.00004 3.14138 3.14145 -0.00032 -0.00003 3.14158 3.14125 -0.00032 0.00013 3.14153 -3.14130 0.00011 -0.00009 -3.14149 3.14149 0.00008 0.00002 -0.00011 -0.00001 0.00008 0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00011 0.00000 0.00009 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 -0.00020 -0.00023 -0.00007 -0.00011 0.00004 0.00003 0.00007 0.00006 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00002 0.00007 0.00006 0.00000 0.00004 -0.00005 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00006 -0.00004 -0.00005 -0.00003 0.00002 -0.00002 -0.00002 -0.00005 0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00018 -0.00006 0.00016 0.00016 0.00004 -0.00007 -0.00005 -0.00011 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00023 -0.00001 0.00033 -0.00020 -0.00013 0.00001 -0.00016 0.00015 0.00016 0.00012 -0.00029 0.00001 0.00030 -0.00031 0.00001 -0.00009 0.00008 -0.00013 0.00023 -0.00010 -0.00002 -0.00029 0.00031 -0.00010 0.00007 0.00003 -0.00007 0.00014 -0.00007 0.00004 -0.00001 -0.00003 -0.00001 -0.00006 0.00007 0.00000 -0.00003 0.00004 -0.00049 0.00087 0.00011 -0.00079 -0.00106 -0.00028 -0.00017 0.00052 0.00063 0.00030 0.00032 -0.00043 -0.00041 -0.00019 -0.00029 0.00006 -0.00004 0.00023 0.00011 -0.00005 -0.00017 0.00015 -0.00027 0.00004 -0.00038 -0.00030 0.00007 -0.00032 0.00005 0.00054 0.00041 0.00017 0.00004 -0.00048 -0.00035 -0.00007 0.00006 0.00001 0.00019 0.00011 0.00029 -0.00003 0.00015 0.00010 0.00027 -0.00009 0.00013 -0.00027 -0.00005 0.00010 -0.00012 -0.00008 -0.00030 0.00001 -0.00019 -0.00007 0.00017 0.00015 0.00003 -0.00005 -0.00006 -0.00010 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00009 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00023 0.00002 0.00035 -0.00022 -0.00013 -0.00002 -0.00012 0.00014 0.00014 0.00011 -0.00025 0.00002 0.00027 -0.00029 0.00000 -0.00007 0.00007 -0.00014 0.00021 -0.00007 -0.00004 -0.00027 0.00031 -0.00010 0.00008 0.00002 -0.00007 0.00013 -0.00006 0.00003 -0.00001 -0.00001 -0.00002 -0.00005 0.00006 0.00001 -0.00004 0.00003 -0.00052 0.00067 -0.00012 -0.00086 -0.00117 -0.00024 -0.00014 0.00059 0.00069 0.00027 0.00031 -0.00049 -0.00045 -0.00017 -0.00027 0.00013 0.00002 0.00023 0.00015 -0.00010 -0.00018 0.00012 -0.00031 0.00002 -0.00041 -0.00029 0.00008 -0.00032 0.00005 0.00056 0.00040 0.00019 0.00003 -0.00050 -0.00034 -0.00008 0.00009 -0.00005 0.00015 0.00006 0.00026 -0.00001 0.00014 0.00008 0.00022 -0.00006 0.00017 -0.00026 -0.00003 0.00009 -0.00015 -0.00006 -0.00029 2.65481 2.65838 2.47095 2.71402 2.70539 2.69058 2.68118 2.68396 2.69288 2.64106 2.06482 2.65091 2.06470 2.65504 2.66475 2.06443 2.66500 2.06915 2.65747 2.06766 2.67361 2.06931 2.68283 2.07044 2.07053 1.99056 2.00396 2.17221 2.00388 2.10709 2.00599 2.17993 2.09727 2.05494 2.09818 2.13007 2.06403 2.09578 2.12338 2.07087 2.06149 2.15082 2.07298 2.04995 2.16025 2.02923 2.12855 2.12540 2.09494 2.06472 2.12353 2.08391 2.07477 2.12450 2.09171 2.09472 2.09676 2.10213 2.09209 2.08897 2.09643 2.09448 2.09227 -3.14114 0.00119 -3.14096 -3.14103 0.00082 3.14113 -0.00050 0.00013 -3.14150 -3.14127 0.00018 -0.00022 3.14124 -3.14130 0.00029 0.00005 -3.14155 3.14134 -0.00003 0.00001 -3.14136 -3.14116 0.00000 0.00047 -3.14155 3.14131 0.00018 -0.00015 -3.14128 -3.14118 -0.00005 -0.00005 3.14108 3.14112 -0.00001 -0.00005 -3.14117 -0.00009 3.14153 3.14151 -0.00006 -0.00004 -3.14147 3.14133 -0.00010 0.00007 -3.14148 -3.14155 0.00008 0.00000 3.14154 3.14143 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000026 0.002740 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722413e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 9 10 4 5 6 7 8 12 13 10 17 9 18 11 11 19 14 20 15 21 16 22 16 23 24 1.4049 1.4069 1.3076 1.4361 1.4316 1.4238 1.4189 1.4203 1.4251 1.3976 1.0927 1.4028 1.0926 1.405 1.4101 1.0925 1.4103 1.095 1.4063 1.0942 1.4148 1.095 1.4197 1.0956 1.0957 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 3 3 3 7 4 4 12 5 5 10 5 5 9 1 1 8 2 2 7 9 9 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 3 4 5 5 5 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 15 15 15 16 16 16 5 6 7 8 8 12 13 13 10 17 17 9 18 18 8 11 11 7 11 11 10 19 19 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 114.0374 114.8172 124.4385 114.8265 120.7351 114.936 124.9078 120.1562 117.7315 120.2105 122.058 118.2589 120.064 121.6772 118.6523 118.1189 123.2288 118.7811 117.4419 123.777 116.2688 121.9725 121.7587 120.0365 118.2951 121.6684 119.4031 118.8683 121.7286 119.8445 120.0191 120.1364 120.444 119.8705 119.6855 120.1157 120.0072 119.8771 -DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 4 4 3 3 3 3 8 8 3 3 7 7 4 4 13 13 4 4 12 12 5 5 17 17 5 5 18 18 1 1 8 8 2 2 7 7 6 6 20 20 6 6 21 21 12 12 22 22 13 13 23 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 5 5 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 8 12 13 10 17 10 17 9 18 9 18 14 20 14 20 15 21 15 21 2 11 2 11 1 11 1 11 10 19 10 19 9 19 9 19 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 -179.9439 0.0298 -179.9568 -179.9181 0.1142 179.9877 -0.0202 -0.0265 -180.0344 -179.9973 -0.0072 0.0156 180.0057 -179.9737 0.0319 -0.0044 -179.9987 179.9726 -0.0103 0.0065 -179.9764 -179.982 0.0178 0.0261 -179.9742 179.9999 0.0052 0.01 -179.9847 -180.0085 -0.0258 -0.0138 179.9689 180.0016 0.0189 0.0018 -179.9809 -0.0025 179.9877 179.9916 -0.0181 -0.0017 -180.0008 179.9806 -0.0185 0.0073 -180.0036 -179.983 0.0062 -0.0052 180.0057 179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1386063999999 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7.212717 6.086277 7.194339 4.358946 0.000000 2.663956 2.652818 5.370217 6.087389 3.937904 7.485610 3.464092 3.461961 2.189289 2.191711 1.092453 8.400995 8.164535 9.775852 9.568512 10.299680 4.369243 4.366529 0.000000 8.435534 6.440856 3.864719 2.564729 4.732062 2.165775 4.671599 6.087152 7.124231 5.994308 7.136674 1.094954 3.445878 2.193018 3.923495 3.448719 3.848605 6.455494 8.134039 0.000000 6.582248 7.442345 2.505043 2.780929 3.875093 2.175697 5.028810 4.371645 5.774196 6.263520 6.632010 3.448468 1.094180 3.936067 2.189349 3.455158 5.135094 3.932591 7.708330 4.332714 0.000000 10.519022 8.967826 5.715944 4.579639 6.881903 3.444773 7.085162 8.107505 9.302205 8.449112 9.503254 2.175610 3.937190 1.095032 3.449187 2.180922 6.347207 8.226770 10.539198 2.533044 5.031093 0.000000 9.086060 9.707587 4.886368 4.694876 6.311839 3.440038 7.318225 6.898750 8.301055 8.634988 9.120754 3.924580 2.170882 3.445880 1.095629 2.180973 7.195545 6.422368 10.205099 5.019124 2.527442 4.350535 0.000000 10.772213 10.324756 6.082729 5.348421 7.477035 3.921005 8.117735 8.412860 9.764518 9.512976 10.304659 3.437747 3.442126 2.180076 2.183088 1.095686 7.657498 8.199651 11.392216 4.358981 4.360122 2.512542 2.508115 0.000000 1.2745079 0.2094681 0.1799011 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5436 LenP2D= 18332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -770.035523061319 -769.736373957780 0.299149103539 -770.111557599979 -0.375183642199 -770.228166566061 -0.116608966082 -770.234761182153 -0.006594616092 -770.245712442148 -0.010951259994 -770.246769051146 -0.001056608999 -770.246868564224 -0.000099513078 -770.246893563385 -0.000024999161 -770.246795908825 0.000097654560 -770.246795189210 0.000000719615 -770.246796513114 -0.000001323904 -770.246796534682 -0.000000021568 -770.246796567306 -0.000000032624 -770.246796567494 -0.000000000188 -770.246796567862 -0.000000000368 -770.246796567904 -0.000000000042 -770.246796567890 0.000000000015 -770.246796568 18 7.673889907756e+02 -3.692614913345e+03 1.209790484268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02582810e-01 6.42739138e-05 -6.43845408e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029242652 0.050987782 0.002851080 0.029251046 -0.050985895 0.002810196 0.028427374 0.000060626 -0.045589923 -0.027513149 -0.000042757 0.045140954 -0.007860227 -0.000011879 0.002294595 0.011268407 -0.000009759 -0.001307093 -0.006011581 -0.000252578 -0.001142077 -0.006014261 0.000251774 -0.001143643 -0.020902709 -0.035364157 -0.001108987 -0.020905990 0.035362841 -0.001081260 0.000833132 -0.000001561 -0.000072551 0.005836083 -0.004293009 0.001357516 0.005850578 0.004292886 0.001337431 -0.005142932 -0.008336155 -0.001405447 -0.005142086 0.008334124 -0.001407721 -0.012034832 0.000004892 -0.000969854 0.000458602 -0.002765016 -0.000569740 0.000458044 0.002765762 -0.000567957 0.001609559 0.000000178 -0.000227268 0.002955299 -0.003217860 0.001014240 0.002957844 0.003218716 0.001009878 -0.001634295 -0.003265224 -0.000547371 -0.001632650 0.003265140 -0.000548359 -0.004353909 0.000001127 -0.000126638 0.050987782 0.015280796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.282564540469 -770.283011643912 -0.000447103443 -770.283010901721 0.000000742191 -770.283013927197 -0.000003025476 -770.283015236357 -0.000001309159 -770.283112037485 -0.000096801128 -770.283112192075 -0.000000154590 -770.283112121184 0.000000070890 -770.283112238092 -0.000000116907 -770.283112245006 -0.000000006915 -770.283112245254 -0.000000000247 -770.283112245313 -0.000000000060 -770.283112245322 -0.000000000009 -770.283112245 13 7.666383534058e+02 -3.678183359686e+03 1.203336303232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.288814 -24.286805 -14.055884 -14.055055 -10.013713 -10.013404 -9.966671 -9.951804 -9.941688 -9.934865 -9.931253 -9.929156 -9.926341 -9.926295 -9.925688 -9.923649 -1.118440 -1.115916 -0.958865 -0.821383 -0.797215 -0.748150 -0.706642 -0.699034 -0.693436 -0.642689 -0.582550 -0.575887 -0.561121 -0.533085 -0.502306 -0.482360 -0.468108 -0.461136 -0.449790 -0.441897 -0.419131 -0.418615 -0.402314 -0.393700 -0.393094 -0.391725 -0.389041 -0.367080 -0.351589 -0.344325 -0.335527 -0.331162 -0.322653 -0.315486 -0.313520 -0.266034 -0.246116 -0.241257 -0.226519 -0.196298 -0.134641 -0.056964 -0.055166 -0.048746 -0.019739 0.018819 0.063076 0.081737 0.088993 0.092366 0.112813 0.117775 0.125100 0.133520 0.137800 0.146401 0.150819 0.169510 0.178379 0.179820 0.201475 0.208495 0.233501 0.247859 0.249450 0.258752 0.261867 0.265508 0.270239 0.285256 0.301376 0.309258 0.314047 0.319402 0.322843 0.328702 0.329166 0.337303 0.340560 0.347137 0.358386 0.369578 0.370613 0.375002 0.379909 0.386379 0.388589 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0.51475 0.25215 0.51494 0.25017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F N N C C C C C C C C C C C C H H H H H H H H -0.199938 -0.199936 -0.116476 -0.112285 0.257322 0.178408 -0.458109 -0.512847 0.415258 0.415609 -0.520329 -0.333444 -0.291061 -0.201565 -0.198217 -0.230242 0.303699 0.282153 0.286664 0.254806 0.276695 0.235845 0.233103 0.234887 0.00000 -1.31523425e+00 5.98302073e-02 -2.19659301e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3430 0.1521 -0.0558 3.3469 -77.4735 -90.1902 -94.4793 0.0195 0.2804 -0.1934 9.9075 -2.8092 -7.0983 0.0195 0.2804 -0.1934 -88.9743 2.5525 3.5325 -46.6706 -10.2625 -0.7257 18.3589 0.0643 0.1169 2.4376 -5237.7810 -929.2878 -100.3003 -151.2467 -21.5987 -86.4516 13.5898 -41.4207 15.8028 -1206.8295 -1083.7121 -181.5043 3.3303 -13.6792 -36.6831 0 -770.2831122 7.419E-9 3.221E-5 7.3659681,-2.0885812,-5.277387,0.0144659,0.2084641,-0.1438072 C01 [X(C12H8F2N2)] -1.3152343 0.0598302 -0.0219659 @ 0.000013571 0.000012065 -0.000014111 -0.000071259 0.000086992 -0.000009961 -0.000046792 -0.000005040 -0.000036348 0.000010665 0.000021127 0.000000963 0.000040872 -0.000036495 0.000064657 -0.000126145 0.000031527 -0.000004632 0.000054345 0.000031743 -0.000014766 -0.000058880 -0.000023960 -0.000020527 -0.000011660 -0.000015735 0.000014464 0.000048077 -0.000085660 0.000025893 -0.000006200 -0.000021233 -0.000005555 -0.000016181 -0.000008629 0.000011054 0.000039169 -0.000009301 0.000003371 0.000058070 -0.000000609 -0.000012032 -0.000004446 -0.000020783 0.000011386 0.000015103 0.000012617 -0.000013073 0.000027201 -0.000006090 -0.000010491 0.000040925 0.000008989 0.000000966 -0.000000282 0.000050892 0.000007786 -0.000002984 0.000001333 -0.000004605 -0.000022678 -0.000009569 0.000003039 0.000003357 -0.000002682 0.000008326 0.000006581 -0.000002389 -0.000010744 0.000009570 -0.000009111 0.000004939 210.1386063999999 AuxInfo=1/0/N:16,14,15,12,13,11,7,8,10,9,6,5,2,1,4,3/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24FFN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s8;s2s7;s9s10;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000256456 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8F2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1386063999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,7,8,10,9,6,5,2,1,4,3/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24FFN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s8;s2s7;s9s10;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3612.inp" -scrdir="/scratch/" chk=000256456-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 000256456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 2 0 0 0 0 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 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| 0.000119 0.000036 0.007816 0.003177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.346474e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.9255559874 176 416 176 56 56 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1386063999999 AuxInfo=1/0/N:16,14,15,12,13,11,7,8,10,9,6,5,2,1,4,3/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24FFN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s8;s2s7;s9s10;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817119 0.000000 4.819794 4.941438 0.000000 5.962033 5.070814 1.307609 0.000000 3.703474 3.702737 1.436105 2.302622 0.000000 7.128034 6.479053 2.308801 1.431554 3.610281 0.000000 4.215545 2.413676 2.530250 2.773983 1.423775 4.205517 0.000000 2.414828 4.206088 2.405538 3.568828 1.418851 4.714262 2.470854 0.000000 1.404862 3.671029 3.696088 4.722632 2.421918 5.983565 2.810687 1.402800 0.000000 3.675655 1.406857 3.767492 4.165967 2.415008 5.597029 1.397590 2.799299 2.390866 0.000000 2.410024 2.407538 4.278028 5.014524 2.845458 6.403357 2.476510 2.470217 1.405004 1.410134 0.000000 8.354047 7.000231 3.574459 2.404395 4.706351 1.420317 4.969356 5.947271 7.127011 6.353854 7.351747 0.000000 7.340293 7.539844 2.795951 2.532788 4.231862 1.425061 5.159250 5.010825 6.389125 6.495242 7.072813 2.466108 0.000000 9.576988 8.408939 4.757354 3.714463 6.002898 2.451847 6.363909 7.162310 8.406906 7.753576 8.715392 1.410305 2.842163 0.000000 8.704701 8.855770 4.198472 3.790531 5.633234 2.444620 6.506304 6.402730 7.787686 7.863395 8.476444 2.828984 1.406274 2.456196 0.000000 9.733212 9.243248 5.006021 4.253041 6.390252 2.825324 7.023360 7.356995 8.696169 8.418106 9.213056 2.444702 2.452838 1.414809 1.419709 0.000000 5.308203 2.672598 2.796060 2.500794 2.187842 3.855845 1.092665 3.459070 3.903342 2.183638 3.468189 4.332722 5.030605 5.742763 6.277675 6.580497 0.000000 2.667450 5.298692 2.593979 3.891533 2.181780 4.782005 3.458782 1.092605 2.184349 3.891892 3.460434 6.131843 4.757918 7.212717 6.086277 7.194339 4.358946 0.000000 2.663957 2.652818 5.370217 6.087389 3.937905 7.485610 3.464092 3.461961 2.189290 2.191711 1.092453 8.400995 8.164535 9.775853 9.568513 10.299680 4.369243 4.366530 0.000000 8.435534 6.440856 3.864719 2.564728 4.732061 2.165774 4.671598 6.087151 7.124230 5.994307 7.136674 1.094954 3.445878 2.193018 3.923495 3.448719 3.848604 6.455493 8.134038 0.000000 6.582249 7.442345 2.505043 2.780930 3.875093 2.175697 5.028810 4.371645 5.774195 6.263519 6.632009 3.448468 1.094181 3.936067 2.189349 3.455157 5.135095 3.932591 7.708331 4.332714 0.000000 10.519022 8.967827 5.715944 4.579639 6.881903 3.444772 7.085161 8.107505 9.302205 8.449112 9.503254 2.175610 3.937189 1.095032 3.449187 2.180922 6.347207 8.226770 10.539199 2.533045 5.031093 0.000000 9.086061 9.707588 4.886368 4.694876 6.311839 3.440038 7.318225 6.898751 8.301055 8.634988 9.120754 3.924580 2.170882 3.445880 1.095629 2.180972 7.195545 6.422368 10.205100 5.019124 2.527442 4.350535 0.000000 10.772213 10.324757 6.082729 5.348421 7.477035 3.921005 8.117735 8.412861 9.764518 9.512976 10.304659 3.437747 3.442126 2.180076 2.183088 1.095686 7.657499 8.199651 11.392216 4.358981 4.360122 2.512542 2.508114 0.000000 C12H8F2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1386063999999 AuxInfo=1/0/N:16,14,15,12,13,11,7,8,10,9,6,5,2,1,4,3/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24FFN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s5;s1s8;s2s7;s9s10;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2745078 0.2094681 0.1799011 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= 6328 NPrTT= 33256 LenC2= 5436 LenP2D= 18332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -770.100813382895 -770.088381372363 0.012432010532 -770.230174692506 -0.141793320143 -770.248820245233 -0.018645552727 -770.276363512170 -0.027543266937 -770.281364549078 -0.005001036908 -770.282933234944 -0.001568685866 -770.283023256271 -0.000090021328 -770.283039625968 -0.000016369697 -770.283083338691 -0.000043712723 -770.283083290496 0.000000048195 -770.283083511443 -0.000000220948 -770.283083550414 -0.000000038971 -770.283083561066 -0.000000010652 -770.283083561694 -0.000000000628 -770.283083561736 -0.000000000042 -770.283083561720 0.000000000016 -770.283083562 17 7.666384531742e+02 -3.678183362207e+03 1.203336269484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093556. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.96D-15 1.33D-09 XBig12= 1.31D+03 3.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 2.23D+02 3.53D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 1.21D+00 1.67D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 6.52D-04 3.57D-03. 63 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 2.72D-07 5.15D-05. 16 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 4.60D-11 7.15D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 3.99D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.599 -4.555 146.663 -0.007 -0.055 54.586 651.717 -36.525 333.296 -0.016 -0.135 80.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950S 2018-02-24T05:33:52.000+01:00 -24.28881 -24.28681 -14.05588 -14.05505 -10.01372 -10.01340 -9.96667 -9.95180 -9.94169 -9.93487 -9.93125 -9.92915 -9.92634 -9.92629 -9.92569 -9.92365 -1.11844 -1.11592 -0.95886 -0.82138 -0.79721 -0.74815 -0.70664 -0.69904 -0.69344 -0.64269 -0.58255 -0.57589 -0.56112 -0.53308 -0.50230 -0.48236 -0.46811 -0.46114 -0.44979 -0.44190 -0.41913 -0.41862 -0.40232 -0.39370 -0.39309 -0.39173 -0.38904 -0.36708 -0.35159 -0.34432 -0.33553 -0.33116 -0.32265 -0.31549 -0.31352 -0.26604 -0.24612 -0.24126 -0.22652 -0.19630 -0.13464 -0.05697 -0.05517 -0.04875 -0.01974 0.01882 0.06307 0.08174 0.08900 0.09237 0.11281 0.11778 0.12510 0.13352 0.13780 0.14640 0.15081 0.16950 0.17838 0.17982 0.20147 0.20849 0.23350 0.24786 0.24941 0.25875 0.26184 0.26550 0.27023 0.28525 0.30138 0.30925 0.31404 0.31940 0.32284 0.32870 0.32917 0.33731 0.34056 0.34714 0.35839 0.36957 0.37063 0.37498 0.37991 0.38640 0.38859 0.39889 0.40371 0.40596 0.41364 0.42240 0.43188 0.44756 0.45066 0.46899 0.47827 0.48484 0.52325 0.55739 0.56662 0.57894 0.58186 0.59735 0.60289 0.61144 0.61865 0.62529 0.62917 0.65347 0.66419 0.69427 0.71752 0.79646 0.86134 0.86594 0.88786 0.89294 0.89911 0.90087 0.91077 0.92049 0.93159 0.95326 0.96165 0.98465 0.99327 1.00209 1.02488 1.04948 1.09113 1.10553 1.11529 1.15109 1.22592 1.23023 1.26067 1.27878 1.39538 1.45888 1.47120 1.52888 1.88387 1.94637 22.21390 22.26038 22.46337 22.51489 22.52704 22.53789 22.60732 22.61412 22.63951 22.65207 22.73373 22.74909 31.46233 31.57786 52.95959 52.98990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F N N C C C C C C C C C C C C H H H H H H H H -0.199935 -0.199941 -0.116435 -0.112243 0.257229 0.178334 -0.457991 -0.512857 0.415250 0.415586 -0.520318 -0.333447 -0.290968 -0.201557 -0.198233 -0.230247 0.303666 0.282159 0.286655 0.254803 0.276665 0.235837 0.233099 0.234889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F N N C C C C C C C C C C C C -0.199935 -0.199941 -0.116435 -0.112243 0.257229 0.178334 -0.154325 -0.230698 0.415250 0.415586 -0.233663 -0.078643 -0.014303 0.034280 0.034866 0.004641 0.00000 -1.31175177e+00 -1.14612022e-01 8.16569002e-04 3.24598876e+02 -4.55481990e+00 1.46663202e+02 -7.47534858e-03 -5.45174808e-02 5.45860548e+01 -7.9113 -5.4895 -0.0007 -0.0003 0.0011 6.0380 23.6902 53.6871 63.6293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6520 53.6837 63.6282 115.4740 182.8527 210.7770 234.0228 244.6485 267.1910 303.1602 314.7677 406.2332 426.3740 487.8451 501.3955 503.5263 544.1074 558.4635 577.2906 602.2353 609.3944 680.1098 694.5385 708.9696 785.2917 849.1900 853.9039 870.0744 883.7828 904.8734 947.8666 954.2070 975.1613 984.3161 986.4755 990.3196 1004.9692 1014.1212 1074.6491 1089.3583 1096.3098 1154.3003 1172.1907 1201.5351 1224.4577 1278.6002 1306.6390 1363.7314 1390.3658 1396.2828 1439.0910 1439.9711 1448.5478 1465.4471 1581.4000 1589.2686 1602.1436 1611.6982 3131.9200 3143.3803 3155.2429 3167.9526 3174.5203 3188.5064 3190.7770 3196.7914 4.4960 6.7966 6.6854 6.4857 6.9777 9.3023 5.0004 8.0528 6.1746 5.3413 10.5625 2.8906 6.8266 7.6131 9.0422 3.3238 9.3874 5.5605 5.0658 3.9606 6.5362 2.1775 1.7889 7.5374 1.7448 1.5207 1.2469 7.0880 1.4559 1.5940 1.4387 5.5163 3.8171 6.3230 6.1019 1.3753 1.3307 2.0758 1.5420 1.6328 1.5691 1.4363 1.0615 2.1648 1.3654 7.6062 1.4248 9.1490 8.7331 9.8091 3.1431 3.3698 3.1242 2.2788 6.1024 7.3709 6.2888 8.3052 1.0855 1.0888 1.0930 1.0960 1.1004 1.0922 1.0934 1.0941 0.0015 0.0115 0.0159 0.0510 0.1375 0.2435 0.1614 0.2840 0.2597 0.2892 0.6166 0.2811 0.7312 1.0675 1.3393 0.4965 1.6374 1.0218 0.9947 0.8463 1.4301 0.5934 0.5084 2.2322 0.6340 0.6461 0.5357 3.1614 0.6700 0.7690 0.7616 2.9593 2.1386 3.6095 3.4986 0.7947 0.7918 1.2578 1.0492 1.1416 1.1112 1.1275 0.8593 1.8414 1.2061 7.3263 1.4332 10.0249 9.9466 11.2674 3.8352 4.1168 3.8624 2.8833 8.9915 10.9690 9.5108 12.7106 6.2733 6.3385 6.4112 6.4808 6.5335 6.5421 6.5586 6.5879 0.0747 0.3801 0.6958 0.3563 0.4473 1.5270 0.0105 0.2319 0.0076 0.5692 3.5615 0.0089 5.5165 6.3136 0.4198 7.5910 32.9260 1.3214 0.0083 0.2597 0.3849 3.1479 87.2920 3.1541 48.4791 20.5756 0.0027 6.0246 15.0085 56.3357 10.3901 85.9818 37.6878 1.4431 0.8359 0.0154 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