Gaussian 09 GINC-KIMIK2131 CBGUSER 000081816 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:12,14,10,11,9,6,8,7,13,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;;s5s6;;s7s8;s6;s8s10;s6;s1s2s8;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13768.inp" -scrdir="/scratch/" chk=000081816.chk nprocshared=8 mem=31GB #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 000081816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 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 1 1 2 3 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 14 14 14 13 14 13 5 5 7 7 10 12 9 9 11 13 15 11 16 17 18 19 20 21 22 23 1.3683 1.4317 1.2381 1.2535 1.2536 1.4225 1.3948 1.3949 1.4948 1.3947 1.3949 1.3949 1.4543 1.0876 1.3949 1.0868 1.0863 1.0949 1.095 1.0981 1.0939 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 4 7 7 10 5 5 6 9 9 11 7 7 8 6 6 11 8 8 10 6 6 6 18 18 19 1 1 2 1 1 1 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 4 7 7 10 12 12 6 9 9 11 13 13 8 15 15 11 16 16 10 17 17 18 19 20 19 20 20 2 8 8 21 22 23 22 23 23 116.8647 122.2308 118.8835 118.8857 120.0021 121.3423 118.6555 120.9406 119.06 119.9994 120.0009 119.9813 120.0177 120.0042 121.0327 118.963 120.0017 121.0335 118.9648 119.9916 122.5598 117.4486 112.0247 112.0247 110.2002 112.4673 104.8034 104.8044 123.9863 111.5737 124.4399 110.1495 108.1493 110.1507 108.818 110.6976 108.8146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 3 3 4 4 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 6 6 11 11 13 13 9 9 13 13 9 9 11 11 6 6 16 16 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 14 14 14 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 2 8 21 22 23 6 9 6 9 5 9 5 9 11 16 11 16 18 19 20 18 19 20 8 15 8 15 7 15 7 15 10 17 10 17 1 2 1 2 8 17 8 17 0.0052 -179.9432 -61.1921 -179.9991 61.1972 179.939 -0.0043 -0.0728 179.9839 -179.9665 -0.0237 0.1296 -179.9277 0.0142 -179.9713 179.9207 -0.0648 -63.8076 63.6616 179.9276 116.2872 -116.2436 0.0224 179.9628 -0.0462 0.019 -179.9901 -0.0047 -179.9959 179.9543 -0.0368 -0.0047 179.985 -179.9638 0.026 179.9846 0.0366 -0.0563 179.9956 0.0 -179.9903 179.9859 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4784 LenP2D= 16532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.65D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00835 0.01273 0.01370 0.01394 0.01591 0.01791 0.01911 0.01938 0.02112 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.06654 0.07260 0.09748 0.10225 0.10743 0.12855 0.15573 0.16000 0.16000 0.16002 0.16007 0.16012 0.16089 0.16140 0.21519 0.22689 0.23415 0.24259 0.24973 0.25000 0.25002 0.25016 0.25245 0.28116 0.32748 0.33716 0.34006 0.34247 0.34304 0.34355 0.34445 0.34960 0.35090 0.35180 0.35369 0.39219 0.40346 0.41768 0.43196 0.44229 0.46194 0.46424 0.48109 0.50458 0.57057 0.73135 0.81727 0.87645 RFO step: Lambda=-7.66454300D-07. 1 2 3 0.00238046 0.00000598 0.00000000 0.00000332 0.00000228 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63993 2.80103 2.36958 2.43962 2.44156 2.81801 2.70189 2.68823 2.86112 2.66661 2.66320 2.68001 2.82150 2.06613 2.65730 2.06955 2.06578 2.08565 2.08564 2.08375 2.08401 2.07605 2.08401 2.01387 2.14960 2.05895 2.07463 2.02070 2.19557 2.06692 2.12769 2.01835 2.13714 2.08112 2.06268 2.13938 2.09336 2.09242 2.09741 2.14187 2.05962 2.08170 2.09218 2.08225 2.10876 1.94922 1.94922 1.91823 1.83747 1.90374 1.90376 2.14797 1.94895 2.18626 1.92290 1.82935 1.92288 1.94179 1.90437 1.94179 0.00122 3.14034 -1.05099 -3.14156 1.05105 3.14140 -0.00017 -0.00063 3.14098 -3.14153 0.00004 0.00003 -3.14158 -0.00004 3.14157 3.14158 0.00000 -1.02617 1.02629 -3.14152 2.11539 -2.11534 0.00004 3.14153 0.00000 -0.00004 -3.14157 0.00005 3.14158 -3.14153 -0.00001 -0.00005 -3.14159 3.14153 0.00000 -3.14038 -0.00132 0.00122 3.14028 0.00005 3.14158 -3.14156 -0.00003 0.00012 0.00017 0.00010 -0.00016 -0.00007 0.00015 0.00006 0.00010 0.00006 0.00017 -0.00002 0.00009 0.00006 0.00003 0.00007 -0.00002 0.00003 0.00000 0.00000 0.00014 0.00000 0.00005 0.00000 -0.00004 0.00004 0.00005 -0.00009 0.00005 0.00001 -0.00006 0.00005 0.00006 -0.00011 -0.00002 0.00000 0.00002 0.00009 -0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00004 0.00006 -0.00006 -0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00007 0.00007 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00008 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00031 0.00004 0.00017 0.00007 -0.00004 0.00007 -0.00010 0.00002 -0.00009 0.00001 -0.00004 0.00010 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00021 -0.00022 0.00005 0.00014 -0.00001 -0.00006 0.00007 0.00003 0.00000 -0.00003 0.00003 -0.00010 0.00006 0.00002 0.00002 -0.00003 0.00006 -0.00006 -0.00001 -0.00007 0.00005 0.00002 -0.00012 -0.00012 -0.00009 0.00006 0.00014 0.00014 -0.00008 0.00009 -0.00001 0.00010 0.00023 0.00010 -0.00010 -0.00022 -0.00010 -0.00026 0.00026 0.00007 0.00000 -0.00007 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00006 -0.00002 0.00003 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00027 0.00026 -0.00027 0.00026 -0.00001 0.00000 -0.00001 0.00000 0.00050 0.00111 0.00001 -0.00058 -0.00026 0.00039 -0.00005 0.00044 0.00012 0.00054 -0.00007 0.00028 -0.00010 0.00005 0.00013 -0.00009 0.00010 0.00005 0.00005 0.00032 -0.00007 0.00009 -0.00008 -0.00066 0.00065 0.00001 -0.00067 0.00023 0.00017 -0.00040 0.00015 0.00017 -0.00031 -0.00017 0.00026 -0.00009 0.00029 -0.00009 -0.00020 -0.00019 0.00023 -0.00005 0.00015 0.00010 -0.00025 0.00043 0.00041 0.00020 0.00065 -0.00087 -0.00088 0.00016 -0.00018 0.00003 -0.00036 -0.00065 -0.00028 0.00019 0.00085 0.00016 -0.00356 0.00366 -0.00032 0.00001 0.00033 -0.00012 -0.00011 0.00020 0.00021 -0.00003 -0.00004 -0.00004 -0.00005 0.00004 0.00002 0.00005 0.00003 -0.00059 0.00079 0.00009 -0.00060 0.00078 0.00008 0.00011 -0.00005 0.00012 -0.00004 -0.00019 -0.00003 -0.00022 -0.00006 0.00019 0.00002 0.00022 0.00005 -0.00366 0.00375 -0.00369 0.00372 -0.00012 0.00005 -0.00009 0.00008 0.00038 0.00080 0.00005 -0.00042 -0.00018 0.00035 0.00002 0.00033 0.00014 0.00044 -0.00006 0.00023 0.00000 0.00007 0.00013 -0.00007 0.00008 0.00002 0.00002 0.00034 -0.00005 0.00011 -0.00005 -0.00045 0.00044 0.00007 -0.00051 0.00023 0.00011 -0.00034 0.00018 0.00017 -0.00035 -0.00013 0.00016 -0.00003 0.00030 -0.00007 -0.00023 -0.00012 0.00018 -0.00006 0.00008 0.00015 -0.00023 0.00031 0.00029 0.00012 0.00071 -0.00073 -0.00074 0.00008 -0.00010 0.00002 -0.00026 -0.00041 -0.00018 0.00009 0.00064 0.00006 -0.00381 0.00392 -0.00025 0.00001 0.00026 -0.00014 -0.00013 0.00021 0.00022 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00002 0.00005 0.00002 -0.00057 0.00072 0.00007 -0.00057 0.00072 0.00006 0.00011 -0.00006 0.00012 -0.00005 -0.00020 -0.00003 -0.00024 -0.00007 0.00021 0.00002 0.00024 0.00006 -0.00392 0.00402 -0.00396 0.00398 -0.00013 0.00006 -0.00010 0.00008 2.64030 2.80183 2.36964 2.43921 2.44137 2.81836 2.70190 2.68857 2.86126 2.66706 2.66314 2.68024 2.82150 2.06620 2.65744 2.06947 2.06586 2.08568 2.08567 2.08409 2.08396 2.07616 2.08396 2.01342 2.15004 2.05902 2.07412 2.02092 2.19568 2.06658 2.12788 2.01852 2.13679 2.08099 2.06284 2.13936 2.09366 2.09235 2.09717 2.14175 2.05980 2.08164 2.09225 2.08240 2.10853 1.94953 1.94952 1.91834 1.83818 1.90301 1.90303 2.14805 1.94884 2.18628 1.92265 1.82894 1.92270 1.94188 1.90501 1.94186 -0.00260 -3.13892 -1.05124 -3.14156 1.05131 3.14126 -0.00031 -0.00043 3.14119 -3.14157 0.00000 0.00000 3.14156 0.00000 3.14159 -3.14156 0.00002 -1.02674 1.02701 -3.14145 2.11482 -2.11462 0.00011 -3.14154 -0.00005 0.00008 3.14157 -0.00015 3.14155 3.14142 -0.00007 0.00015 -3.14156 -3.14142 0.00005 3.13888 0.00269 -0.00274 -3.13893 -0.00008 -3.14154 3.14152 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000055 0.009784 0.002381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.520678e-06 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 1 1 2 3 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 14 14 14 13 14 13 5 5 7 7 10 12 9 9 11 13 15 11 16 17 18 19 20 21 22 23 1.397 1.4822 1.2539 1.291 1.292 1.4912 1.4298 1.4226 1.514 1.4111 1.4093 1.4182 1.4931 1.0933 1.4062 1.0952 1.0932 1.1037 1.1037 1.1027 1.1028 1.0986 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A32 A33 A34 A35 A36 A37 13 3 3 4 7 7 10 5 5 6 9 9 11 7 7 8 6 6 11 8 8 10 6 6 6 18 18 19 1 1 2 1 1 1 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 4 7 7 10 12 12 6 9 9 11 13 13 8 15 15 11 16 16 10 17 17 18 19 20 19 20 20 2 8 8 21 22 23 22 23 23 115.3863 123.1633 117.9693 118.8674 115.7775 125.7968 118.4257 121.9079 115.6428 122.4493 119.2395 118.1829 122.5775 119.9406 119.8869 120.1725 122.7202 118.0074 119.2724 119.8729 119.304 120.8231 111.682 111.6823 109.9063 105.2791 109.0763 109.0777 123.0696 111.6666 125.2637 110.1742 104.8143 110.1727 111.2562 109.1125 111.2566 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 13 13 13 3 3 4 4 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 6 6 11 11 13 13 9 9 13 13 9 9 11 11 6 6 16 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 13 13 14 14 14 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 2 8 21 22 23 6 9 6 9 5 9 5 9 11 16 11 16 18 19 20 18 19 20 8 15 8 15 7 15 7 15 10 17 10 17 1 2 1 2 8 17 8 0.0698 -180.0716 -60.2172 -179.9984 60.2208 179.989 -0.0099 -0.0363 179.9648 -179.9967 0.0022 0.0017 180.0006 -0.0025 179.9985 -180.001 0.0 -58.7954 58.8019 -179.9957 121.2029 -121.1998 0.0026 -180.0035 0.0001 -0.0025 180.0012 0.0028 179.9992 180.0033 -0.0003 -0.0031 -179.9997 -180.0036 -0.0002 180.0693 -0.0759 0.0698 -180.0753 0.003 -180.0005 180.002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,11,9,6,8,7,13,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;;s5s6;;s7s8;s6;s8s10;s6;s1s2s8;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301981 0.000000 6.285888 4.945621 0.000000 7.054741 6.352956 2.195241 0.000000 6.028192 5.140075 1.253522 1.253623 0.000000 4.914909 5.048296 3.577445 2.747036 2.451426 0.000000 4.748903 4.250431 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0.87311 0.99595 1.20037 1.26359 0.14566 0.38042 0.47016 1.13250 0.85918 0.97427 0.85394 1.30913 1.06520 1.01371 0.43783 0.21571 0.37349 1.13267 0.85888 0.98565 0.92013 1.37007 0.90866 1.04260 0.43241 0.18051 0.36067 1.13266 0.85888 0.98427 0.92585 0.97488 1.31436 1.03890 0.21376 0.37241 0.36986 1.15952 0.83050 0.89673 0.58848 1.00167 0.98841 0.98319 0.12720 0.09271 0.30643 1.17439 0.81386 0.76765 0.34557 0.94833 0.92012 0.72492 -0.05384 -0.19024 0.17650 1.17423 0.81382 0.76190 0.33703 0.86347 0.90846 0.86735 -0.06836 -0.10951 0.22105 1.17425 0.81384 0.75689 0.42397 0.91340 0.93399 0.80947 -0.08718 -0.24166 0.23366 1.17434 0.81387 0.75489 0.59034 0.91744 0.99240 0.71948 0.14834 0.20944 0.18444 1.17435 0.81398 0.75326 0.53917 0.92075 0.95019 0.76673 0.03829 0.19214 0.24024 1.17439 0.81391 0.75940 0.56228 0.96386 0.94125 0.71118 0.11381 0.08972 0.20514 1.17415 0.81423 0.72671 0.71347 0.88864 0.92097 0.94109 0.12927 0.22321 0.24991 1.17450 0.81382 0.80387 0.19118 0.89507 0.85083 0.75057 0.06536 0.10092 0.17010 1.17428 0.81433 0.75133 0.65768 0.70981 0.96673 0.98909 0.06611 0.18361 0.20103 0.50393 0.16976 0.51771 0.22607 0.51403 0.20046 0.50774 0.23562 0.50773 0.23568 0.51739 0.26724 0.51361 0.24220 0.51563 0.24742 0.51358 0.24228 -3.5916 5.3199 -0.0001 6.4188 -77.3171 -85.2315 -79.3059 4.1193 -0.0108 -0.0008 3.3011 -4.6133 1.3123 4.1193 -0.0108 -0.0008 -127.4982 30.5187 -0.0020 4.7038 37.8992 0.0204 4.9042 -9.1937 0.0005 0.0147 -2907.6840 -897.4704 -88.5767 15.5191 -0.0636 -16.6939 0.0226 0.0399 -0.0009 -746.7692 -519.1904 -168.7805 0.0007 -0.0393 -6.3219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,11,9,6,8,7,13,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;;s5s6;;s7s8;s6;s8s10;s6;s1s2s8;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331437 0.000000 6.306320 4.876248 0.000000 7.224283 6.423427 2.271746 0.000000 6.129042 5.159510 1.290992 1.292016 0.000000 5.085577 5.179365 3.698286 2.871887 2.553803 0.000000 4.833461 4.301030 2.386675 2.398627 1.491227 1.429778 0.000000 2.391866 2.442011 4.119569 4.833359 3.768145 2.881687 2.441821 0.000000 3.688748 2.890877 2.710585 3.634079 2.456887 2.490094 1.411110 1.409305 0.000000 4.180524 4.885069 4.801540 4.285691 3.812220 1.422552 2.415976 2.444427 2.806999 0.000000 2.774386 3.715873 4.986521 5.090564 4.295226 2.482651 2.806368 1.418199 2.439259 1.406185 0.000000 6.544869 6.680063 4.391791 2.733622 3.103785 1.514038 2.620867 4.393723 3.910359 2.523184 3.840890 0.000000 1.396988 1.253930 4.982108 6.118547 4.942733 4.374132 3.793565 1.493074 2.490579 3.831340 2.553591 5.886689 0.000000 1.482242 2.731926 7.377840 8.534985 7.375068 6.541526 6.175791 3.756383 4.919772 5.662441 4.256257 8.014540 2.433946 0.000000 4.057509 2.579157 2.330193 3.919399 2.631288 3.472304 2.173522 2.174958 1.093348 3.900285 3.434391 4.791841 2.689677 5.053985 0.000000 4.817288 5.843737 5.787130 4.970654 4.707208 2.164757 3.410095 3.433179 3.902138 1.095156 2.163959 2.682426 4.714079 6.271344 4.995437 0.000000 2.415867 4.026181 6.048432 6.167536 5.388040 3.470201 3.899525 2.173451 3.426921 2.178908 1.093164 4.702091 2.773979 3.813843 4.335044 2.501854 0.000000 7.132816 7.101142 4.345130 2.498945 3.099711 2.178337 2.961652 4.929231 4.292989 3.271233 4.510259 1.103681 6.395835 8.580618 5.061360 3.464940 5.397885 0.000000 7.132440 7.100848 4.345317 2.498601 3.099817 2.178336 2.961693 4.929239 4.293012 3.271214 4.510236 1.103674 6.395858 8.579952 5.061405 3.464907 5.397861 1.754480 0.000000 6.755912 7.241283 5.457814 3.825855 4.177930 2.155241 3.500623 4.841249 4.643623 2.575566 3.981720 1.102674 6.310372 8.237942 5.619638 2.261772 4.642180 1.797080 1.797091 0.000000 2.130897 2.713776 7.424997 8.725991 7.532548 6.913337 6.428399 4.103856 5.125281 6.138782 4.758668 8.397818 2.724974 1.102810 5.120954 6.807177 4.426438 9.018499 8.841329 8.686986 0.000000 2.058319 3.797611 8.295629 9.282514 8.180745 7.065384 6.890438 4.449570 5.731687 6.019517 4.642211 8.479992 3.313772 1.098599 5.996267 6.460908 3.960197 9.088768 9.087921 8.569163 1.817023 0.000000 2.130878 2.714652 7.426537 8.727818 7.534142 6.914636 6.429800 4.104606 5.126486 6.139728 4.759292 8.399237 2.724977 1.102811 5.122181 6.808005 4.426563 8.843516 9.019354 8.688255 1.796887 1.817028 0.000000 1.4070680 0.3795592 0.3000521 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4767 LenP2D= 16349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.37D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.667367550887 -702.663701080805 0.003666470083 -700.446508734431 2.217192346374 -702.777412664533 -2.330903930102 -702.758095284919 0.019317379615 -702.976602970701 -0.218507685782 -702.963978671429 0.012624299272 -703.022401751925 -0.058423080496 -703.050687322897 -0.028285570973 -703.051587441758 -0.000900118861 -703.051741637691 -0.000154195933 -703.051766639635 -0.000025001944 -703.051778138160 -0.000011498525 -703.051793359338 -0.000015221178 -703.051809197085 -0.000015837747 -703.051815518116 -0.000006321032 -703.051981280459 -0.000165762343 -703.051981365148 -0.000000084689 -703.051981416598 -0.000000051451 -703.051981475877 -0.000000059278 -703.051981491859 -0.000000015983 -703.051981494137 -0.000000002278 -703.051981494349 -0.000000000212 -703.051981494376 -0.000000000027 -703.051981494372 0.000000000004 -703.051981494 25 7.009882148268e+02 -3.379326558365e+03 1.108106522409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41305497e+00 2.09301028e+00 -5.36805273e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004203925 0.022472308 -0.000011425 -0.009225998 -0.025619168 -0.000048193 -0.013799320 -0.050671260 0.000034342 0.048314673 0.014018538 -0.000001807 -0.003765000 -0.002544633 -0.000058353 0.026795491 0.018238993 -0.000154039 -0.029423049 0.007907408 0.000114552 0.003863561 0.004881392 -0.000083006 -0.004687453 -0.015470529 -0.000005330 -0.010690908 0.000584882 0.000023710 0.002733833 0.022140283 0.000023972 0.000670967 0.027687629 0.000035685 0.002002309 -0.003666328 0.000117523 -0.020321737 -0.004416198 0.000039093 0.000654028 -0.004406050 -0.000000091 0.004095360 0.004056064 0.000002997 -0.007424543 -0.002791865 0.000001326 0.007619562 -0.006410168 -0.001952356 0.007592145 -0.006413608 0.001967438 -0.005768590 0.007228855 0.000001918 -0.002300081 -0.006730579 -0.003070796 0.001137589 0.006626027 -0.000000431 -0.002276761 -0.006701993 0.003023269 0.050671260 0.012770843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.071120673305 -703.071714643447 -0.000593970142 -703.071712006099 0.000002637347 -703.071717217485 -0.000005211385 -703.071719188779 -0.000001971294 -703.071723905925 -0.000004717146 -703.071793743825 -0.000069837900 -703.071793788834 -0.000000045009 -703.071793632947 0.000000155887 -703.071793875572 -0.000000242625 -703.071793937343 -0.000000061771 -703.071793938556 -0.000000001213 -703.071793938781 -0.000000000224 -703.071793938797 -0.000000000016 -703.071793938808 -0.000000000012 -703.071793939 15 6.999248828564e+02 -3.341247393906e+03 1.089826695333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823120 -18.803626 -18.802555 -18.774058 -14.215564 -10.044905 -9.985979 -9.967240 -9.962528 -9.953830 -9.945706 -9.945595 -9.940239 -9.911203 -1.113665 -1.022907 -0.957043 -0.944877 -0.830163 -0.757023 -0.738871 -0.683641 -0.667771 -0.632180 -0.583004 -0.566536 -0.524395 -0.498922 -0.473375 -0.463864 -0.462462 -0.446590 -0.437790 -0.432113 -0.414695 -0.410609 -0.393658 -0.387405 -0.377877 -0.367485 -0.349975 -0.345265 -0.339366 -0.318658 -0.274496 -0.271501 -0.265895 -0.259389 -0.256364 -0.244637 -0.238899 -0.141539 -0.105371 -0.060595 -0.014516 0.027213 0.052693 0.079696 0.081433 0.091169 0.096699 0.122828 0.131617 0.137270 0.143252 0.150176 0.162044 0.163283 0.166945 0.180862 0.188945 0.200748 0.211967 0.214468 0.228353 0.228455 0.237758 0.254645 0.258045 0.271700 0.279111 0.300479 0.307034 0.309489 0.311388 0.313804 0.333065 0.345383 0.359104 0.362418 0.366983 0.377940 0.389461 0.403391 0.422409 0.426007 0.450325 0.468305 0.488116 0.502394 0.512598 0.530555 0.551581 0.554916 0.593485 0.603235 0.613311 0.628614 0.666396 0.674810 0.692524 0.699280 0.716244 0.727631 0.737490 0.794095 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1.090554 0.924242 1.981178 2.201302 2.098371 1.954591 1.191638 1.823525 1.412628 1.407553 1.681248 1.688588 1.344059 1.916701 1.258492 1.945832 1.394021 1.374172 1.310014 2.105031 2.153343 2.167778 2.336673 1.854693 2.016906 1.558205 2.299075 1.551511 2.596858 1.501663 2.061653 2.460259 1.579313 2.018416 2.222313 2.621127 1.995731 2.801673 3.241962 2.441052 2.401565 1.948282 2.666873 2.489255 2.532271 2.691380 2.406923 2.496978 2.312707 2.460954 2.691758 2.465776 2.908856 2.538538 2.813083 2.624864 2.922231 2.958755 2.870786 2.926405 2.844354 2.504873 2.715247 2.729308 2.531868 2.946539 2.959103 2.852216 2.788457 2.959742 2.803384 2.921260 3.718234 3.021649 4.851342 5.056557 5.401442 5.357257 57.411526 57.411064 57.391051 57.407637 57.405776 57.396107 57.388547 57.397388 57.383336 80.066852 105.851172 105.848776 105.840431 105.838420 6.999248828564D+02 PT844.200S 2017-06-13T05:02:17.000+02:00 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 O O O O N C C 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13239 0.85929 0.95037 0.89464 0.97524 1.18175 1.25905 0.16866 0.38974 0.47709 1.13254 0.85914 0.97683 0.85961 1.30226 1.05528 1.01501 0.43881 0.22009 0.37871 1.13276 0.85882 0.99175 0.93090 1.34528 0.90081 1.03987 0.43071 0.19807 0.36951 1.13275 0.85883 0.99027 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0.24412 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 O O O O N C C C C C C C C C H H H H H H H H H -0.288231 -0.238281 -0.198480 -0.201033 0.020789 0.384503 0.216485 0.273843 -0.486207 -0.363765 -0.339024 -0.766248 0.178556 -0.499192 0.323329 0.244537 0.280069 0.257799 0.257836 0.214858 0.246602 0.234673 0.246583 0.00000 -1.31756436e+00 2.12236457e+00 3.94357949e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3489 5.3945 0.0010 6.3495 -75.3877 -85.0710 -80.2984 5.8494 0.0076 -0.0018 4.8647 -4.8186 -0.0460 5.8494 0.0076 -0.0018 -127.3966 33.9735 -0.0182 6.1885 37.0831 0.0143 4.7522 -9.7596 -0.0092 -0.0136 -2943.7722 -957.7530 -90.1047 38.0594 0.6083 -16.4014 0.0271 0.3895 0.0180 -767.8922 -541.4347 -180.6822 -0.0511 0.1513 -9.4843 0 -703.0717939 3.975E-9 9.335E-5 3.6167484,-3.5825121,-0.0342363,4.3488763,0.005677,-0.001348 C01 [X(C9H9N1O4)] -1.3175644 2.1223646 0.0003944 @ 0.000074806 0.000160676 0.000083415 -0.000024305 -0.000102518 0.000113652 0.000046340 0.000156467 0.000019837 -0.000080672 0.000027011 0.000020584 0.000115453 -0.000309516 -0.000058493 -0.000066523 -0.000069700 0.000002438 0.000186057 0.000035696 0.000006930 0.000017721 -0.000127155 0.000079577 -0.000147913 0.000117740 0.000016844 0.000025449 0.000151994 -0.000010926 -0.000048442 0.000010748 0.000015615 0.000089057 -0.000245894 0.000004724 0.000052615 -0.000014509 -0.000296234 -0.000144762 -0.000179671 0.000005932 -0.000022252 -0.000027436 -0.000000164 -0.000017197 -0.000013550 -0.000001042 -0.000001199 0.000041656 -0.000000381 -0.000036718 0.000078428 0.000045362 -0.000038355 0.000078594 -0.000047517 0.000031711 0.000141903 0.000000128 0.000012979 0.000024135 -0.000019565 -0.000028334 0.000039650 0.000002118 0.000004481 0.000025250 0.000017167 186.10059999999993 AuxInfo=1/0/N:12,14,10,11,9,6,8,7,13,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;;s5s6;;s7s8;s6;s8s10;s6;s1s2s8;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000081816 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:12,14,10,11,9,6,8,7,13,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;;s5s6;;s7s8;s6;s8s10;s6;s1s2s8;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14593.inp" -scrdir="/scratch/" chk=000081816-Freq.chk nprocshared=8 mem=31GB #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 000081816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 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| 0.000321 0.000093 0.003298 0.001178 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.044447e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.4239952839 158 372 158 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,11,9,6,8,7,13,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;;s5s6;;s7s8;s6;s8s10;s6;s1s2s8;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331438 0.000000 6.306320 4.876248 0.000000 7.224283 6.423427 2.271746 0.000000 6.129042 5.159510 1.290992 1.292016 0.000000 5.085577 5.179366 3.698285 2.871887 2.553804 0.000000 4.833461 4.301030 2.386675 2.398628 1.491228 1.429777 0.000000 2.391867 2.442011 4.119568 4.833359 3.768145 2.881687 2.441820 0.000000 3.688748 2.890877 2.710584 3.634079 2.456887 2.490095 1.411111 1.409305 0.000000 4.180523 4.885070 4.801539 4.285691 3.812221 1.422552 2.415976 2.444428 2.807000 0.000000 2.774385 3.715873 4.986520 5.090564 4.295226 2.482651 2.806368 1.418199 2.439259 1.406185 0.000000 6.544868 6.680063 4.391791 2.733622 3.103785 1.514038 2.620866 4.393723 3.910360 2.523184 3.840890 0.000000 1.396988 1.253930 4.982108 6.118548 4.942734 4.374132 3.793565 1.493075 2.490579 3.831340 2.553592 5.886690 0.000000 1.482242 2.731926 7.377839 8.534984 7.375068 6.541526 6.175790 3.756382 4.919771 5.662441 4.256256 8.014540 2.433945 0.000000 4.057509 2.579157 2.330193 3.919400 2.631288 3.472304 2.173522 2.174957 1.093347 3.900285 3.434391 4.791841 2.689677 5.053985 0.000000 4.817288 5.843737 5.787130 4.970655 4.707209 2.164758 3.410095 3.433179 3.902138 1.095156 2.163959 2.682426 4.714079 6.271344 4.995437 0.000000 2.415867 4.026181 6.048432 6.167536 5.388040 3.470202 3.899525 2.173451 3.426921 2.178908 1.093164 4.702091 2.773978 3.813843 4.335043 2.501854 0.000000 7.132815 7.101142 4.345130 2.498945 3.099712 2.178336 2.961652 4.929230 4.292990 3.271233 4.510258 1.103681 6.395835 8.580618 5.061360 3.464941 5.397885 0.000000 7.132439 7.100848 4.345316 2.498600 3.099816 2.178335 2.961692 4.929238 4.293012 3.271213 4.510236 1.103674 6.395858 8.579951 5.061405 3.464907 5.397860 1.754480 0.000000 6.755912 7.241284 5.457814 3.825855 4.177931 2.155242 3.500623 4.841249 4.643624 2.575567 3.981720 1.102674 6.310373 8.237942 5.619639 2.261773 4.642180 1.797080 1.797091 0.000000 2.130898 2.713776 7.424996 8.725992 7.532548 6.913338 6.428399 4.103856 5.125281 6.138782 4.758669 8.397818 2.724974 1.102810 5.120954 6.807177 4.426438 9.018499 8.841329 8.686987 0.000000 2.058319 3.797612 8.295628 9.282514 8.180745 7.065384 6.890438 4.449571 5.731687 6.019518 4.642212 8.479992 3.313772 1.098599 5.996267 6.460907 3.960197 9.088767 9.087921 8.569164 1.817023 0.000000 2.130879 2.714652 7.426537 8.727819 7.534143 6.914637 6.429800 4.104606 5.126486 6.139729 4.759292 8.399238 2.724976 1.102812 5.122181 6.808006 4.426563 8.843516 9.019354 8.688256 1.796887 1.817029 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,11,9,6,8,7,13,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3s4;;s5s6;;s7s8;s6;s8s10;s6;s1s2s8;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4070679 0.3795592 0.3000521 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= 5253 NPrTT= 27349 LenC2= 4767 LenP2D= 16349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.37D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.672620882383 -702.672293131370 0.000327751012 -700.392539629354 2.279753502017 -702.718268486499 -2.325728857146 -702.594243298368 0.124025188132 -703.040776891326 -0.446533592959 -703.053573862369 -0.012796971043 -703.070186132491 -0.016612270122 -703.071565276128 -0.001379143637 -703.071723460979 -0.000158184851 -703.071740045235 -0.000016584256 -703.071742581858 -0.000002536624 -703.071787774993 -0.000045193135 -703.071786687395 0.000001087598 -703.071787920359 -0.000001232964 -703.071787953292 -0.000000032932 -703.071788041949 -0.000000088658 -703.071788056975 -0.000000015026 -703.071788058476 -0.000000001501 -703.071788058502 -0.000000000026 -703.071788058508 -0.000000000006 -703.071788059 21 6.999248781146e+02 -3.341247309587e+03 1.089826648130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 4160749568 MDV= 4081757968 LenX= 4081757968 LenY= 4081732563 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912377. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 4.52D+02 1.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 4.54D+02 5.83D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.16D+00 1.50D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 8.56D-04 3.42D-03. 56 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 8.90D-08 4.28D-05. 12 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 8.38D-12 3.78D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.28D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.279 -3.543 134.239 -0.012 0.004 55.877 352.157 -26.771 331.387 -0.067 0.020 84.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.600S 2017-06-13T05:04:05.000+02:00 -18.82312 -18.80363 -18.80256 -18.77406 -14.21557 -10.04490 -9.98598 -9.96724 -9.96253 -9.95383 -9.94571 -9.94560 -9.94024 -9.91120 -1.11367 -1.02291 -0.95704 -0.94488 -0.83016 -0.75702 -0.73887 -0.68364 -0.66777 -0.63218 -0.58300 -0.56654 -0.52440 -0.49892 -0.47338 -0.46386 -0.46246 -0.44659 -0.43779 -0.43211 -0.41470 -0.41061 -0.39366 -0.38740 -0.37788 -0.36749 -0.34997 -0.34527 -0.33937 -0.31866 -0.27450 -0.27150 -0.26589 -0.25939 -0.25636 -0.24464 -0.23890 -0.14154 -0.10537 -0.06060 -0.01452 0.02721 0.05269 0.07970 0.08143 0.09117 0.09670 0.12283 0.13162 0.13727 0.14325 0.15018 0.16204 0.16328 0.16694 0.18086 0.18895 0.20075 0.21197 0.21447 0.22835 0.22846 0.23776 0.25465 0.25804 0.27170 0.27911 0.30048 0.30703 0.30949 0.31138 0.31380 0.33307 0.34538 0.35911 0.36242 0.36697 0.37794 0.38946 0.40339 0.42241 0.42601 0.45032 0.46831 0.48812 0.50240 0.51260 0.53055 0.55158 0.55492 0.59349 0.60324 0.61331 0.62862 0.66640 0.67481 0.69253 0.69928 0.71624 0.72763 0.73749 0.79409 0.81051 0.81755 0.83772 0.84822 0.87505 0.89108 0.91209 0.94555 0.96111 1.00587 1.00943 1.03300 1.06450 1.06794 1.07857 1.08167 1.11857 1.14747 1.18292 1.24099 1.29825 1.30955 1.38636 1.42767 1.57190 1.64712 1.72268 1.74915 22.24101 22.47301 22.49533 22.53715 22.57604 22.62157 22.64980 22.68172 22.75290 31.33868 41.45040 41.49292 41.53886 41.55263 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 O O O O N C C C C C C C C C H H H H H H H H H -0.288240 -0.238288 -0.198476 -0.201028 0.020781 0.384511 0.216480 0.273886 -0.486240 -0.363752 -0.339038 -0.766254 0.178557 -0.499181 0.323338 0.244533 0.280069 0.257801 0.257837 0.214859 0.246597 0.234671 0.246577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.288240 -0.238288 -0.198476 -0.201028 0.020781 0.384511 0.216480 0.273886 -0.162902 -0.119219 -0.058969 -0.035757 0.178557 0.228665 0.00000 1.28282421e+00 2.14352733e+00 -1.06810171e-04 1.85279300e+02 -3.54343122e+00 1.34239333e+02 -1.17869045e-02 3.55117534e-03 5.58771359e+01 -17.5116 -5.5258 -4.6661 0.0003 0.0006 0.0007 5.4494 47.4151 77.6301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.6106 47.4058 77.6266 93.3248 114.1173 141.9366 177.8173 226.4411 228.8779 296.2793 297.6520 310.5759 342.0810 379.4605 431.9996 467.0486 509.0322 539.9590 622.6662 659.2791 670.6206 723.2297 737.7172 750.3472 759.8090 847.7521 854.7008 947.4210 977.4548 996.9916 1005.6432 1040.7220 1058.7658 1090.3876 1115.7044 1150.2079 1159.4960 1196.3295 1213.1259 1239.0880 1282.0950 1353.3362 1372.7888 1405.3806 1414.1157 1425.3302 1450.9086 1452.4665 1463.6095 1469.0135 1491.0041 1563.7267 1621.2741 1631.9041 2997.8671 3007.1703 3081.5635 3101.2401 3109.3159 3146.4699 3153.3399 3180.7289 3183.2388 10.2303 5.6809 2.0441 1.4412 5.2421 3.9706 4.7207 1.0568 6.5436 5.2013 4.2898 5.4227 5.7926 4.8919 3.4039 8.9137 4.2243 4.3758 6.3481 6.1362 8.3423 3.3750 7.2902 5.2557 8.4982 6.6556 1.3536 7.6222 1.4486 1.3627 1.4532 1.5785 2.8619 4.7235 1.2646 1.4901 1.3661 4.2030 3.3760 3.9596 1.5951 4.3136 5.2708 1.2774 5.0454 1.1887 1.0462 1.0489 1.0516 1.1456 3.1201 7.4403 7.0432 10.2898 1.0365 1.0296 1.0955 1.1016 1.1046 1.0899 1.1049 1.0922 1.0951 0.0015 0.0075 0.0073 0.0074 0.0402 0.0471 0.0879 0.0319 0.2020 0.2690 0.2239 0.3082 0.3994 0.4150 0.3743 1.1456 0.6449 0.7517 1.4501 1.5714 2.2105 1.0401 2.3376 1.7434 2.8906 2.8182 0.5826 4.0310 0.8155 0.7980 0.8659 1.0073 1.8902 3.3088 0.9275 1.1615 1.0821 3.5441 2.9272 3.5818 1.5448 4.6548 5.8524 1.4865 5.9445 1.4228 1.2976 1.3038 1.3272 1.4566 4.0868 10.7191 10.9076 16.1453 5.4883 5.4858 6.1292 6.2423 6.2920 6.3573 6.4730 6.5104 6.5381 0.1255 0.5098 1.0445 0.0001 0.4072 0.1717 6.3519 1.8854 5.5425 11.6971 4.4844 3.0440 6.1235 0.4484 0.7147 4.3645 5.1040 0.7168 4.4433 11.1940 23.5696 19.5729 9.3445 3.5455 17.8910 0.0712 17.0300 17.2029 16.8347 0.0003 2.2411 11.4374 46.2555 172.6561 0.0175 64.1284 14.6833 309.0617 38.2774 171.1815 36.3635 54.5964 77.9107 15.1001 13.6538 30.5493 13.1815 15.5013 13.0168 13.2010 26.2124 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