Gaussian 09 GINC-KIMIK2062 CBGUSER 000015846 EM64L-G09RevD.01 21-Apr-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 148.12040000000002 0 1 AuxInfo=1/0/N:10,8,9,6,7,3,11,12,4,5,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.3,11.1,12.1/rA:20N1N1CC3CC3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s5;s2s5;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-507.inp" -scrdir="/scratch/" chk=000015846.chk nprocshared=4 mem=3GB #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 000015846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 4 5 13 14 6 7 11 12 15 8 16 9 17 10 18 10 19 20 1.1606 1.1605 1.4915 1.55 1.0999 1.0996 1.395 1.3949 1.4759 1.4761 1.0982 1.3949 1.0868 1.3949 1.0867 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 13 3 3 6 3 3 3 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 13 14 13 14 14 6 7 7 11 12 15 12 15 15 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 114.1755 107.862 109.7808 109.5526 110.4995 104.4892 119.9926 120.0111 119.9963 110.7513 110.2198 108.9658 111.3214 108.1473 107.3222 120.006 120.7392 119.2546 119.9961 120.8416 119.1617 119.9907 120.0092 120.0001 120.0007 120.0038 119.9955 120.0101 119.9934 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 1 2 1 2 11 12 11 12 5 5 5 5 7 13 7 13 -1 -1 -2 -2 179.884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9574 180.1466 179.8195 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 5 5 13 13 14 14 4 4 4 13 13 13 14 14 14 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 6 7 11 12 15 11 12 15 11 12 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -89.9817 90.0002 32.0297 -147.9885 145.3113 -34.7069 -78.5869 157.7772 40.2553 160.3343 36.6984 -80.8235 45.7369 -77.899 164.579 179.9905 0.1452 0.0087 -179.8367 -179.9863 0.2738 -0.0045 -179.7443 -0.0115 -179.9555 179.8362 -0.1078 0.003 -179.9461 179.7473 -0.2019 0.0101 -179.9971 179.9541 -0.0531 -0.0059 -179.9987 179.9433 -0.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3686 LenP2D= 13223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.01D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00365 0.01658 0.02133 0.02143 0.02156 0.02156 0.02157 0.02157 0.02158 0.02167 0.04086 0.05019 0.05176 0.06020 0.06643 0.07086 0.07887 0.08263 0.08642 0.12732 0.15871 0.15900 0.16000 0.16002 0.16019 0.16049 0.21179 0.21994 0.22024 0.22221 0.23301 0.23858 0.25032 0.26890 0.33458 0.33674 0.33813 0.33994 0.34457 0.35097 0.35191 0.35255 0.35268 0.35282 0.35348 0.42184 0.42542 0.46019 0.46401 0.46482 0.47867 1.17151 1.27427 RFO step: Lambda=-4.28311198D-07. 1 2 3 0.00238607 0.00000313 0.00000000 0.00000231 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.25195 2.25257 2.87286 2.98962 2.08772 2.08568 2.68151 2.68017 2.79957 2.80003 2.09579 2.66943 2.07451 2.66967 2.07226 2.67277 2.07034 2.67185 2.06988 2.07022 1.95494 1.93370 1.94773 1.85905 1.88604 1.87836 2.09742 2.11079 2.07481 1.95211 1.93772 1.88029 1.92870 1.87928 1.88276 2.10604 2.08899 2.08806 2.10417 2.08991 2.08911 2.09490 2.09302 2.09525 2.09716 2.09020 2.09583 2.08929 2.09671 2.09718 3.11584 3.10607 3.13967 3.13189 -1.54587 1.57597 0.52727 -2.63409 2.62004 -0.54131 -1.14466 2.97524 0.91728 3.02178 0.85850 -1.19946 1.00779 -1.15549 3.06974 3.12128 -0.03532 -0.00096 3.12562 -3.12073 0.01949 0.00136 3.14157 -0.00059 3.13475 -3.12718 0.00817 -0.00022 -3.14148 -3.14043 0.00149 0.00175 3.13971 -3.13359 0.00437 -0.00134 -3.13931 3.13991 0.00195 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00021 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00014 -0.00015 0.00008 -0.00005 0.00002 0.00007 0.00011 0.00008 0.00001 0.00008 0.00001 0.00005 0.00001 0.00003 0.00001 0.00007 0.00002 0.00001 0.00018 -0.00015 -0.00023 0.00035 0.00003 -0.00016 -0.00003 0.00000 0.00002 0.00009 0.00028 0.00001 -0.00015 -0.00018 -0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00269 -0.00183 -0.00008 -0.00018 -0.00150 -0.00164 -0.00104 -0.00119 -0.00150 -0.00164 -0.00181 -0.00190 -0.00197 -0.00196 -0.00205 -0.00212 -0.00197 -0.00205 -0.00213 0.00006 0.00006 0.00019 0.00019 0.00001 -0.00001 -0.00013 -0.00015 -0.00010 -0.00008 -0.00010 -0.00008 -0.00002 -0.00003 0.00000 -0.00001 -0.00006 0.00012 -0.00008 0.00010 0.00012 -0.00006 0.00013 -0.00005 -0.00003 -0.00004 -0.00033 0.00044 -0.00001 0.00011 0.00017 -0.00003 -0.00047 -0.00003 -0.00009 -0.00004 0.00004 0.00011 0.00006 0.00013 0.00002 -0.00001 0.00001 0.00003 -0.00031 0.00078 0.00006 -0.00019 -0.00026 -0.00011 0.00017 -0.00009 -0.00008 -0.00048 -0.00080 0.00005 0.00065 0.00032 0.00031 0.00003 0.00008 -0.00010 0.00010 -0.00010 0.00000 0.00000 0.00006 -0.00007 -0.00006 0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00055 -0.00106 0.00007 0.00016 0.00462 0.00458 0.00470 0.00466 0.00513 0.00509 0.00171 0.00181 0.00185 0.00106 0.00115 0.00120 0.00141 0.00150 0.00155 -0.00008 -0.00013 -0.00004 -0.00009 -0.00001 -0.00025 -0.00004 -0.00029 0.00008 0.00009 0.00012 0.00013 0.00009 0.00015 0.00034 0.00040 -0.00003 -0.00026 -0.00004 -0.00027 -0.00006 0.00017 -0.00012 0.00011 -0.00001 -0.00002 -0.00018 0.00030 0.00007 0.00006 0.00018 0.00003 -0.00036 0.00005 -0.00008 0.00004 0.00005 0.00016 0.00007 0.00016 0.00003 0.00006 0.00003 0.00004 -0.00012 0.00063 -0.00017 0.00016 -0.00023 -0.00027 0.00014 -0.00008 -0.00006 -0.00039 -0.00052 0.00005 0.00051 0.00014 0.00024 0.00002 0.00009 -0.00011 0.00008 -0.00007 -0.00001 0.00000 0.00005 -0.00005 -0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00323 -0.00288 -0.00001 -0.00003 0.00312 0.00294 0.00366 0.00348 0.00363 0.00345 -0.00010 -0.00009 -0.00012 -0.00090 -0.00090 -0.00092 -0.00056 -0.00055 -0.00058 -0.00003 -0.00007 0.00015 0.00011 0.00000 -0.00027 -0.00018 -0.00044 -0.00002 0.00001 0.00002 0.00005 0.00007 0.00012 0.00034 0.00039 -0.00009 -0.00014 -0.00012 -0.00017 0.00006 0.00012 0.00001 0.00006 2.25194 2.25255 2.87267 2.98992 2.08779 2.08575 2.68169 2.68020 2.79921 2.80009 2.09572 2.66948 2.07456 2.66983 2.07233 2.67293 2.07037 2.67191 2.06991 2.07025 1.95481 1.93433 1.94756 1.85920 1.88580 1.87809 2.09756 2.11071 2.07475 1.95172 1.93721 1.88034 1.92920 1.87942 1.88300 2.10605 2.08908 2.08796 2.10425 2.08983 2.08910 2.09491 2.09307 2.09520 2.09710 2.09027 2.09581 2.08931 2.09670 2.09718 3.11907 3.10319 3.13966 3.13187 -1.54275 1.57891 0.53093 -2.63061 2.62367 -0.53786 -1.14476 2.97515 0.91716 3.02088 0.85760 -1.20038 1.00723 -1.15604 3.06916 3.12126 -0.03539 -0.00080 3.12573 -3.12073 0.01922 0.00118 3.14113 -0.00062 3.13476 -3.12716 0.00822 -0.00015 -3.14135 -3.14010 0.00188 0.00166 3.13957 -3.13371 0.00420 -0.00128 -3.13919 3.13992 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000036 0.009566 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.498059e-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 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 4 5 13 14 6 7 11 12 15 8 16 9 17 10 18 10 19 20 1.1917 1.192 1.5203 1.582 1.1048 1.1037 1.419 1.4183 1.4815 1.4817 1.109 1.4126 1.0978 1.4127 1.0966 1.4144 1.0956 1.4139 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 13 3 3 6 3 3 3 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 13 14 13 14 14 6 7 7 11 12 15 12 15 15 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 112.0098 110.7927 111.5968 106.5155 108.062 107.622 120.1732 120.9396 118.8778 111.8479 111.0234 107.7327 110.5061 107.6751 107.8744 120.6669 119.6904 119.6371 120.5599 119.7429 119.6972 120.0292 119.9211 120.0488 120.1584 119.7595 120.082 119.7077 120.1326 120.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 1 2 1 11 12 11 5 5 5 7 13 7 -1 -1 -2 178.5245 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 177.9647 179.8896 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 5 5 13 13 14 14 4 4 4 13 13 13 14 14 14 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 6 7 11 12 15 11 12 15 11 12 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -88.5717 90.2963 30.2101 -150.922 150.1171 -31.0149 -65.5842 170.4689 52.5565 173.1354 49.1885 -68.7238 57.7423 -66.2047 175.883 178.8364 -2.0238 -0.0547 179.0851 -178.8044 1.1166 0.0779 179.9989 -0.034 179.6082 -179.1743 0.468 -0.0125 -179.9935 -179.9335 0.0855 0.1001 179.8923 -179.5417 0.2506 -0.077 -179.8693 179.9038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:10,8,9,6,7,3,11,12,4,5,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.3,11.1,12.1/rA:20N1N1CC3CC3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s5;s2s5;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.357505 0.000000 3.499737 3.489891 0.000000 4.021116 4.862158 1.491529 0.000000 2.636539 2.636620 1.549991 2.553565 0.000000 5.179333 5.451239 2.500190 1.395011 3.381006 0.000000 3.892685 5.852855 2.500337 1.394911 3.381342 2.416099 0.000000 6.038675 6.812180 3.782043 2.416186 4.610249 1.394876 2.789954 0.000000 4.979191 7.137579 3.782070 2.416002 4.610414 2.789709 1.394903 2.416061 0.000000 5.953733 7.551031 4.281253 2.789724 5.115175 2.415836 2.416018 1.394821 1.394864 0.000000 1.160616 3.459378 2.490368 3.196209 1.475925 4.283237 3.436775 5.298332 4.640783 5.446628 0.000000 3.459718 1.160509 2.482524 3.793941 1.476114 4.467836 4.743015 5.799203 6.013707 6.459899 2.437533 0.000000 4.483578 3.329419 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.16041 0.82959 0.95318 0.73912 0.81893 1.08463 0.82509 0.20313 0.14719 0.20281 1.16041 0.82960 0.95371 0.73627 1.01650 0.88137 0.83055 0.15657 0.18944 0.20192 1.17421 0.81410 0.72246 0.72764 0.86715 0.94999 0.87981 0.07260 0.27864 0.14944 1.17433 0.81395 0.75646 0.34640 0.89210 0.91504 0.81081 -0.13570 -0.18584 0.11708 1.17424 0.81407 0.73435 0.59382 0.87454 0.83975 0.96365 0.01574 0.01033 0.08928 1.17435 0.81401 0.75224 0.53721 0.91729 0.91795 0.80087 0.10153 0.19328 0.21454 1.17436 0.81401 0.75447 0.53401 0.91934 0.91327 0.80224 0.09190 0.14489 0.23780 1.17438 0.81411 0.75726 0.50419 0.91394 0.91723 0.79327 0.04168 0.08913 0.22031 1.17438 0.81410 0.75730 0.50886 0.91362 0.92344 0.78706 0.03278 0.13417 0.18551 1.17438 0.81413 0.75668 0.52088 0.93280 0.90041 0.79086 0.15456 -0.00040 0.19313 1.17457 0.81380 0.77999 0.31312 0.80431 0.94310 0.79837 0.21306 0.10726 0.21945 1.17457 0.81376 0.77964 0.31208 0.91019 0.83435 0.80193 0.14147 0.19977 0.21719 0.51258 0.23437 0.51236 0.22908 0.50288 0.18994 0.52040 0.23616 0.51887 0.23137 0.51997 0.24381 0.51969 0.24137 0.51967 0.24090 -4.4171 1.7546 -0.1894 4.7566 -82.0948 -75.7685 -68.1556 0.1342 1.2388 -4.3926 -6.7551 -0.4289 7.1841 0.1342 1.2388 -4.3926 -105.7402 23.3102 -1.2860 -35.5172 -25.7602 -14.9531 11.5079 -0.4180 2.6177 2.7215 -2627.5834 -734.9021 -176.7547 -110.7119 21.5472 35.7126 -16.7112 -10.2101 6.4658 -578.2064 -438.7048 -139.3459 -27.8703 5.9883 -2.9392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:10,8,9,6,7,3,11,12,4,5,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.3,11.1,12.1/rA:20N1N1CC3CC3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s5;s2s5;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.429956 0.000000 3.565119 3.546525 0.000000 3.872436 4.970572 1.520251 0.000000 2.672931 2.673284 1.582041 2.572297 0.000000 4.954872 5.686012 2.548177 1.418991 3.399229 0.000000 3.706518 5.893321 2.557302 1.418285 3.424684 2.443143 0.000000 5.725106 7.050222 3.850662 2.460433 4.635798 1.412603 2.824563 0.000000 4.684402 7.218137 3.855864 2.458618 4.653669 2.821983 1.412729 2.445723 0.000000 5.611711 7.723085 4.364233 2.844165 5.155053 2.448588 2.449870 1.414368 1.413883 0.000000 1.191683 3.496888 2.538113 3.095456 1.481468 4.133965 3.345038 5.110159 4.494266 5.262405 0.000000 3.490646 1.192009 2.525914 3.865846 1.481714 4.627116 4.769509 5.956204 6.066984 6.574234 2.434780 0.000000 4.557976 3.444095 1.104772 2.173502 2.171885 2.697356 3.423562 4.089204 4.600585 4.868802 3.448851 2.648293 0.000000 3.591946 3.665520 1.103697 2.182770 2.191744 3.421845 2.728697 4.608474 4.118781 4.888645 2.753185 2.806034 1.782398 0.000000 3.191066 3.191454 2.191264 2.736783 1.109047 3.109393 3.737035 4.269966 4.746128 4.969126 2.102958 2.105757 2.532989 3.089476 0.000000 5.476264 5.389062 2.750864 2.182157 3.464857 1.097784 3.439556 2.175837 3.919688 3.440847 4.503944 4.451213 2.487697 3.740350 3.008868 0.000000 3.265189 5.769266 2.766473 2.181107 3.503490 3.438953 1.096593 3.921144 2.175616 3.440955 3.117591 4.707408 3.757742 2.534152 4.079739 4.348790 0.000000 6.669658 7.732163 4.724163 3.450631 5.437764 2.177076 3.920121 1.095578 3.439709 2.180038 6.017626 6.685422 4.787873 5.554870 4.918063 2.501960 5.016704 0.000000 5.018877 8.000974 4.731012 3.447809 5.462527 3.917307 2.175248 3.439791 1.095333 2.179755 5.065994 6.858179 5.551681 4.822792 5.638029 5.015007 2.499681 4.347127 0.000000 6.493887 8.799228 5.459734 3.939674 6.211608 3.441863 3.442920 2.180881 2.180732 1.095511 6.244436 7.644224 5.944001 5.965078 5.970197 4.345504 4.345385 2.512918 2.513301 0.000000 1.9448571 0.5340154 0.4542887 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3690 LenP2D= 13202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.13D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -494.456911419655 -494.416918038812 0.039993380843 -494.574942239975 -0.158024201163 -494.603220556025 -0.028278316050 -494.631683832324 -0.028463276299 -494.633335102503 -0.001651270179 -494.633437098213 -0.000101995710 -494.633441730123 -0.000004631910 -494.633444328754 -0.000002598631 -494.633446204780 -0.000001876025 -494.633446288684 -0.000000083905 -494.633446280360 0.000000008324 -494.633446309015 -0.000000028655 -494.633446317361 -0.000000008346 -494.633446317689 -0.000000000328 -494.633446317717 -0.000000000028 -494.633446317726 -0.000000000010 -494.633446318 17 4.926939464090e+02 -2.310535185269e+03 7.423658423879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73781293e+00 6.90313159e-01 -7.45013924e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007395784 -0.068883608 -0.000919010 0.059748474 0.034477701 0.010812673 -0.000014659 0.011095915 0.017238267 0.009339136 -0.002749363 0.001288278 0.005447750 -0.000671236 0.002399888 -0.001478481 0.008798904 -0.005482049 -0.001892096 -0.010502773 0.003517430 -0.005296908 0.008937723 -0.005825167 -0.005025437 -0.010279218 0.002072295 -0.012607501 -0.002122090 -0.003512626 -0.005169983 0.065727673 -0.001841182 -0.053855371 -0.036025955 -0.011584557 0.005363964 0.004131452 -0.003119410 0.004811339 -0.004192726 0.000447670 -0.003180682 0.001684130 -0.005463273 0.004247953 0.005932196 -0.000043963 0.004748264 -0.003811999 0.003065248 -0.003439762 0.004868202 -0.002741000 -0.002850683 -0.005590504 0.001302836 -0.006291102 -0.000824424 -0.001612350 0.068883608 0.018241942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.642957381203 -494.642974768441 -0.000017387237 -494.642974869973 -0.000000101532 -494.642974866681 0.000000003292 -494.642975077809 -0.000000211128 -494.642975079446 -0.000000001638 -494.642975079983 -0.000000000537 -494.642975080006 -0.000000000023 -494.642975080016 -0.000000000010 -494.642975080 9 4.919719701437e+02 -2.299416171316e+03 7.372803080404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -14.042928 -14.040884 -10.014311 -9.976973 -9.975376 -9.950439 -9.938299 -9.925602 -9.923985 -9.922902 -9.922759 -9.922254 -0.869927 -0.858670 -0.804240 -0.778310 -0.709417 -0.691959 -0.636735 -0.566311 -0.553800 -0.537267 -0.497439 -0.477171 -0.434525 -0.427241 -0.419448 -0.390864 -0.385292 -0.367433 -0.340734 -0.337297 -0.329379 -0.328728 -0.323814 -0.316089 -0.314707 -0.312122 -0.307092 -0.243423 -0.240651 -0.065382 -0.059710 -0.051879 -0.040862 -0.029023 -0.015066 0.038121 0.071081 0.076518 0.092284 0.104987 0.112251 0.116484 0.124980 0.136383 0.143820 0.155980 0.159549 0.169459 0.189533 0.208729 0.227996 0.230174 0.254046 0.264972 0.272947 0.278520 0.290166 0.297680 0.312999 0.316005 0.327119 0.329207 0.339075 0.352182 0.358374 0.361502 0.381864 0.387265 0.397789 0.399533 0.412318 0.421730 0.435246 0.451567 0.460272 0.471016 0.479188 0.517554 0.530046 0.538950 0.562433 0.586104 0.602826 0.615775 0.623214 0.633684 0.636079 0.651870 0.679812 0.709910 0.737648 0.770631 0.782626 0.849013 0.883322 0.899219 0.907616 0.959856 0.967847 0.996063 1.014944 1.049921 1.096155 1.124076 1.147484 1.203125 1.229870 1.281917 1.309598 1.319294 1.377679 1.486260 22.279130 22.395415 22.514158 22.535452 22.548543 22.590406 22.612802 22.645762 22.658011 22.759825 31.456548 31.466857 22.047860 22.047719 15.958028 15.949060 15.949356 15.956720 15.955636 15.954944 15.955937 15.955071 15.955845 15.956009 2.118704 2.266044 1.514307 1.567404 1.595606 1.605543 1.539281 1.411148 1.465714 1.540669 1.093523 1.051885 1.261838 1.324867 1.237483 1.189933 1.293751 1.254141 1.083543 1.691575 1.668118 1.525087 1.596707 1.479031 1.499511 1.626053 1.500936 1.140534 1.200866 1.582922 1.538387 1.579019 1.659291 1.811598 1.969580 1.564681 1.448487 1.137331 1.277553 1.533740 1.271901 1.127470 1.235243 1.356587 1.299604 1.562525 1.452392 1.436662 1.198223 1.213842 1.360610 1.308902 1.206716 1.361822 1.292676 1.413380 1.362810 1.514768 1.429252 1.824405 1.955057 1.491677 1.732698 1.701376 1.553183 1.460988 1.874894 1.658139 1.750023 1.612198 1.610368 2.179808 1.666824 1.565398 1.684766 1.718811 1.830759 1.851556 1.692369 2.293613 2.271437 1.872248 3.153436 2.009045 1.969590 1.959217 1.910234 2.002226 2.220817 2.309202 2.540141 3.241833 3.236729 4.221443 2.990393 2.999503 3.011927 3.076497 3.072794 3.480658 3.077409 2.905789 2.717786 2.687540 2.645838 2.692147 2.942253 3.561218 2.882618 3.791512 2.935916 2.951939 57.412177 57.416810 57.409986 57.406286 57.410814 57.398521 57.384938 57.388193 57.395989 57.381961 80.060638 80.060837 4.919719701437D+02 PT921.800S 2017-04-21T21:11:50.000+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 N N C C C C C C C C C C H H H H H H H H 0.035922 0.043686 -0.636043 0.495380 -0.109781 -0.423281 -0.386277 -0.225506 -0.231220 -0.237450 -0.167052 -0.184961 0.253048 0.258562 0.307179 0.243449 0.249763 0.236213 0.238937 0.239432 0.00000 -9.95044 -9.93830 -9.92560 -9.92398 -9.92290 -9.92276 -9.92225 -0.86993 -0.85867 -0.80424 -0.77831 -0.70942 -0.69196 -0.63673 -0.56631 -0.55380 -0.53727 -0.49744 -0.47717 -0.43453 -0.42724 -0.41945 -0.39086 -0.38529 -0.36743 -0.34073 -0.33730 -0.32938 -0.32873 -0.32381 -0.31609 -0.31471 -0.31212 -0.30709 -0.24342 -0.24065 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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 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 -14.04293 -14.04088 -10.01431 -9.97697 -9.97538 -9.95044 -9.93830 -9.92560 -9.92398 -9.92290 -9.92276 -9.92225 -0.86993 -0.85867 -0.80424 -0.77831 -0.70942 -0.69196 -0.63673 -0.56631 -0.55380 -0.53727 -0.49744 -0.47717 -0.43453 -0.42724 -0.41945 -0.39086 -0.38529 -0.36743 -0.34073 -0.33730 -0.32938 -0.32873 -0.32381 -0.31609 -0.31471 -0.31212 -0.30709 -0.24342 -0.24065 -0.06538 -0.05971 -0.05188 -0.04086 -0.02902 -0.01507 0.03812 0.07108 0.07652 0.09228 0.10499 0.11225 0.11648 0.12498 0.13638 0.14382 0.15598 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.16048 0.82955 0.95805 0.76330 0.81132 1.06112 0.82332 0.21532 0.15628 0.21285 1.16049 0.82956 0.95918 0.75758 1.02095 0.84287 0.83071 0.15978 0.20592 0.21308 1.17429 0.81412 0.72423 0.73262 0.85292 0.94120 0.86902 0.07887 0.27789 0.14843 1.17439 0.81401 0.75394 0.39081 0.87489 0.90070 0.80977 -0.11877 -0.18428 0.09645 1.17429 0.81408 0.73313 0.60137 0.85807 0.84816 0.94958 0.01777 0.02977 0.09918 1.17440 0.81405 0.75170 0.55642 0.90429 0.90664 0.79966 0.09540 0.19313 0.21011 1.17440 0.81404 0.75437 0.55374 0.90764 0.89843 0.80305 0.08870 0.13173 0.24087 1.17442 0.81415 0.75657 0.52035 0.90115 0.90433 0.79730 0.05158 0.08361 0.21853 1.17442 0.81414 0.75682 0.52424 0.89962 0.91299 0.79022 0.03741 0.13925 0.17801 1.17443 0.81417 0.75653 0.53727 0.92127 0.88761 0.79126 0.15187 0.01159 0.18644 1.17462 0.81384 0.78413 0.32488 0.79032 0.93195 0.78976 0.21398 0.09243 0.22017 1.17462 0.81381 0.78373 0.32967 0.91245 0.80592 0.79391 0.12223 0.21284 0.21482 0.51052 0.24350 0.51042 0.23669 0.49867 0.19646 0.51575 0.25126 0.51430 0.24411 0.51547 0.25397 0.51520 0.25100 0.51520 0.25042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C H H H H H H H H 0.008401 0.019880 -0.613597 0.488090 -0.125400 -0.405824 -0.366966 -0.221987 -0.227131 -0.232432 -0.136096 -0.163998 0.245981 0.252893 0.304868 0.232985 0.241592 0.230554 0.233803 0.234386 0.00000 -1.65536828e+00 8.59407690e-01 -8.11550849e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2075 2.1844 -0.0206 4.7408 -82.3757 -74.2912 -69.0203 0.8273 1.0468 -6.1526 -7.1466 0.9379 6.2088 0.8273 1.0468 -6.1526 -111.9137 27.5654 0.4553 -25.1395 -25.1727 -20.4288 10.5196 2.0549 5.9096 0.6998 -2718.7330 -686.1303 -211.2965 -114.3659 -6.0681 19.7958 -44.0504 -18.8762 -14.1844 -544.6764 -451.3798 -141.2381 -42.0503 4.3284 -6.7465 0 -494.6429751 6.794E-9 4.722E-5 -5.3133345,0.6972693,4.6160651,0.6151082,0.7782504,-4.5742939 C01 [X(C10H8N2)] -1.6553683 0.8594077 -0.0081155 @ 0.000096551 -0.000026693 -0.000030642 -0.000024268 0.000054316 0.000065863 -0.000055365 -0.000026270 0.000003203 -0.000007119 -0.000003285 0.000005567 0.000128160 0.000048642 0.000004076 -0.000012211 -0.000017235 -0.000021563 -0.000011203 0.000021714 0.000016617 0.000024614 0.000003905 0.000007799 -0.000002826 0.000016465 -0.000004118 0.000011901 -0.000004709 0.000009257 -0.000220820 0.000033030 0.000074702 0.000052184 -0.000096111 -0.000144756 0.000001899 -0.000012158 0.000009850 0.000002305 -0.000018138 0.000002685 0.000011850 0.000004355 -0.000003430 0.000002096 0.000003681 0.000001465 -0.000000391 0.000002449 -0.000001174 0.000002494 0.000002666 0.000001260 0.000000864 0.000005537 0.000000725 -0.000000716 0.000007839 0.000002615 148.12040000000002 AuxInfo=1/0/N:10,8,9,6,7,3,11,12,4,5,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.3,11.1,12.1/rA:20N1N1CC3CC3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s5;s2s5;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000015846 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:10,8,9,6,7,3,11,12,4,5,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.3,11.1,12.1/rA:20N1N1CC3CC3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s5;s2s5;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17369.inp" -scrdir="/scratch/" chk=000015846-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 000015846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000049 0.037326 0.012364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.5209144974 136 320 136 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:10,8,9,6,7,3,11,12,4,5,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.3,11.1,12.1/rA:20N1N1CC3CC3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s5;s2s5;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.429956 0.000000 3.565118 3.546525 0.000000 3.872436 4.970572 1.520250 0.000000 2.672931 2.673284 1.582041 2.572296 0.000000 4.954872 5.686012 2.548177 1.418991 3.399229 0.000000 3.706518 5.893321 2.557302 1.418286 3.424683 2.443143 0.000000 5.725106 7.050222 3.850662 2.460433 4.635798 1.412603 2.824564 0.000000 4.684401 7.218137 3.855863 2.458618 4.653669 2.821983 1.412729 2.445723 0.000000 5.611711 7.723085 4.364233 2.844165 5.155053 2.448588 2.449870 1.414368 1.413884 0.000000 1.191683 3.496888 2.538113 3.095456 1.481468 4.133964 3.345037 5.110159 4.494266 5.262404 0.000000 3.490647 1.192009 2.525914 3.865845 1.481713 4.627115 4.769509 5.956203 6.066983 6.574234 2.434780 0.000000 4.557977 3.444096 1.104773 2.173501 2.171885 2.697355 3.423562 4.089204 4.600584 4.868802 3.448851 2.648293 0.000000 3.591946 3.665519 1.103697 2.182770 2.191743 3.421845 2.728697 4.608474 4.118781 4.888646 2.753185 2.806034 1.782398 0.000000 3.191066 3.191455 2.191264 2.736782 1.109047 3.109393 3.737034 4.269966 4.746127 4.969125 2.102958 2.105757 2.532990 3.089476 0.000000 5.476264 5.389062 2.750865 2.182157 3.464856 1.097784 3.439557 2.175837 3.919688 3.440848 4.503943 4.451212 2.487697 3.740350 3.008867 0.000000 3.265189 5.769267 2.766473 2.181107 3.503491 3.438953 1.096592 3.921144 2.175616 3.440955 3.117592 4.707408 3.757742 2.534152 4.079739 4.348790 0.000000 6.669658 7.732163 4.724163 3.450631 5.437764 2.177076 3.920121 1.095578 3.439709 2.180038 6.017625 6.685422 4.787873 5.554870 4.918062 2.501960 5.016704 0.000000 5.018877 8.000974 4.731011 3.447809 5.462526 3.917307 2.175248 3.439791 1.095333 2.179755 5.065993 6.858179 5.551681 4.822792 5.638029 5.015007 2.499680 4.347127 0.000000 6.493887 8.799229 5.459734 3.939675 6.211608 3.441864 3.442921 2.180882 2.180732 1.095511 6.244436 7.644224 5.944001 5.965079 5.970197 4.345505 4.345385 2.512918 2.513300 0.000000 C10H8N2 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 0 148.12040000000002 AuxInfo=1/0/N:10,8,9,6,7,3,11,12,4,5,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.3,11.1,12.1/rA:20N1N1CC3CC3C3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s5;s2s5;s3;s3;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.9448570 0.5340154 0.4542888 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= 3916 NPrTT= 20376 LenC2= 3690 LenP2D= 13202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.13D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -494.480441485530 -494.411918841758 0.068522643772 -494.587043560531 -0.175124718773 -494.621326009024 -0.034282448493 -494.641320817626 -0.019994808602 -494.642843822149 -0.001523004523 -494.642942912440 -0.000099090291 -494.642948337406 -0.000005424966 -494.642949874805 -0.000001537399 -494.642986570520 -0.000036695715 -494.642986675529 -0.000000105009 -494.642986655137 0.000000020393 -494.642986719136 -0.000000063999 -494.642986731430 -0.000000012294 -494.642986731924 -0.000000000494 -494.642986731955 -0.000000000031 -494.642986731977 -0.000000000021 -494.642986731965 0.000000000012 -494.642986732 18 4.919718939791e+02 -2.299416042281e+03 7.372802470728e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.18D-15 1.59D-09 XBig12= 2.36D+02 8.45D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.18D-15 1.59D-09 XBig12= 1.18D+02 2.24D+00. 60 vectors produced by pass 2 Test12= 6.18D-15 1.59D-09 XBig12= 9.69D-01 9.67D-02. 60 vectors produced by pass 3 Test12= 6.18D-15 1.59D-09 XBig12= 1.20D-03 5.79D-03. 41 vectors produced by pass 4 Test12= 6.18D-15 1.59D-09 XBig12= 2.34D-07 5.07D-05. 7 vectors produced by pass 5 Test12= 6.18D-15 1.59D-09 XBig12= 3.19D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.59D-09 XBig12= 5.16D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.716 11.047 109.979 -12.915 9.568 67.761 250.338 32.377 233.790 -36.792 28.693 116.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.400S 2017-04-21T21:14:28.000+02:00 -14.04293 -14.04088 -10.01431 -9.97697 -9.97537 -9.95044 -9.93830 -9.92561 -9.92399 -9.92291 -9.92276 -9.92226 -0.86993 -0.85867 -0.80424 -0.77831 -0.70942 -0.69196 -0.63674 -0.56631 -0.55380 -0.53727 -0.49744 -0.47717 -0.43453 -0.42724 -0.41945 -0.39087 -0.38529 -0.36743 -0.34074 -0.33730 -0.32938 -0.32873 -0.32381 -0.31609 -0.31471 -0.31212 -0.30709 -0.24342 -0.24065 -0.06538 -0.05971 -0.05188 -0.04086 -0.02902 -0.01506 0.03812 0.07108 0.07651 0.09228 0.10499 0.11225 0.11648 0.12498 0.13638 0.14383 0.15598 0.15955 0.16946 0.18953 0.20874 0.22799 0.23017 0.25404 0.26496 0.27294 0.27853 0.29016 0.29768 0.31300 0.31600 0.32712 0.32921 0.33908 0.35218 0.35837 0.36150 0.38185 0.38723 0.39779 0.39952 0.41232 0.42173 0.43525 0.45156 0.46026 0.47102 0.47919 0.51754 0.53005 0.53895 0.56243 0.58611 0.60283 0.61577 0.62321 0.63369 0.63607 0.65187 0.67981 0.70991 0.73765 0.77063 0.78263 0.84901 0.88332 0.89922 0.90761 0.95986 0.96785 0.99607 1.01495 1.04992 1.09615 1.12407 1.14748 1.20313 1.22987 1.28191 1.30960 1.31930 1.37768 1.48626 22.27913 22.39541 22.51416 22.53545 22.54854 22.59041 22.61280 22.64576 22.65801 22.75982 31.45655 31.46686 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 N N C C C C C C C C C C H H H H H H H H 0.008387 0.019886 -0.613586 0.488024 -0.125417 -0.405824 -0.366978 -0.222003 -0.227110 -0.232406 -0.136057 -0.164003 0.245985 0.252896 0.304876 0.232988 0.241602 0.230562 0.233800 0.234377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C 0.008387 0.019886 -0.114705 0.488024 0.179460 -0.172836 -0.125376 0.008560 0.006690 0.001971 -0.136057 -0.164003 0.00000 1.63490831e+00 -8.97823527e-01 -5.15555677e-03 1.43715737e+02 1.10474570e+01 1.09979334e+02 -1.29154202e+01 9.56837604e+00 6.77613068e+01 -6.2771 -0.0007 0.0003 0.0005 5.2622 12.0875 30.9402 54.4067 74.4708 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 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