Gaussian 09 GINC-KIMIK2154 CBGUSER 000007092 EM64L-G09RevD.01 14-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 152.1058 0 1 AuxInfo=1/0/N:10,8,9,7,11,6,5,3,4,12,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;;s3s5;s4;s5s7;s3;s5;s9;s1s2s11;s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8180.inp" -scrdir="/scratch/" chk=000007092.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 10 11 11 4 12 12 4 6 9 7 6 8 10 13 8 14 15 11 16 17 18 19 12 20 1.4099 1.391 1.2262 1.3924 1.3966 1.453 1.3934 1.398 1.3968 1.4922 1.0879 1.393 1.0855 1.0869 1.3354 1.0843 1.0945 1.0953 1.0953 1.4746 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 1 1 3 6 6 8 3 3 5 4 4 8 5 5 7 3 3 11 5 5 5 17 17 18 9 9 12 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 6 9 9 3 7 7 8 10 10 5 13 13 8 14 14 7 15 15 11 16 16 17 18 19 18 19 19 12 20 20 2 11 11 121.5899 118.8961 118.838 122.266 120.583 117.6705 121.7465 120.3241 119.8181 119.8578 119.982 120.1696 119.8483 118.9769 120.8709 120.1522 120.0744 120.6405 119.2849 120.2033 119.0703 120.7264 110.0526 111.2492 111.0482 108.628 108.7815 106.981 121.9648 120.6258 117.4094 121.9874 116.8209 121.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 4 4 6 6 9 9 4 4 9 9 4 4 6 6 1 1 3 3 8 8 10 10 6 6 10 10 6 6 6 8 8 8 4 4 14 14 3 3 16 16 9 9 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 4 4 12 12 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 3 7 2 11 1 7 1 7 5 13 5 13 11 16 11 16 8 14 8 14 3 13 3 13 7 15 7 15 17 18 19 17 18 19 5 15 5 15 12 20 12 20 1 2 1 2 0.0338 -179.9942 -179.9378 -0.0101 179.962 -0.0088 -0.037 179.9922 0.0279 -179.8869 -179.9732 0.1121 0.0176 -179.9799 -179.9814 0.0211 -179.9956 -0.0047 -0.024 179.9669 -0.0142 179.9009 179.9671 -0.1178 -0.0192 -179.8753 179.9996 0.1434 87.2089 -152.3415 -33.3024 -92.8097 27.6398 146.679 0.0378 179.8959 -179.9533 -0.0952 0.0058 179.9924 -179.9967 -0.0102 -0.0097 179.9187 -179.9966 -0.0682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 111 120 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= 3698 LenP2D= 13306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.55D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.01394 0.01639 0.01805 0.01858 0.02026 0.02053 0.02076 0.02129 0.02145 0.02177 0.02181 0.02245 0.02319 0.05191 0.06939 0.07301 0.11385 0.14530 0.15847 0.15999 0.16010 0.16066 0.16153 0.16349 0.16525 0.21977 0.22396 0.23027 0.24651 0.24844 0.25228 0.25593 0.29593 0.32684 0.34047 0.34241 0.34405 0.34556 0.35119 0.35265 0.35376 0.35480 0.35518 0.36740 0.41040 0.42063 0.42641 0.45540 0.46005 0.46970 0.47795 0.57714 0.82307 RFO step: Lambda=-1.09932883D-09. 1 2 0.00016894 0.00000004 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.64527 2.75824 2.35290 2.69342 2.69197 2.73741 2.66623 2.66019 2.70000 2.86901 2.07327 2.65692 2.06680 2.07219 2.60215 2.07218 2.09017 2.09019 2.08473 2.76621 2.06532 2.12479 2.06977 2.05457 2.15884 2.12063 2.05072 2.11184 2.06185 2.12186 2.09948 2.12054 2.07040 2.09225 2.07651 2.08013 2.12655 2.12587 2.07799 2.07933 2.11604 2.07313 2.09401 1.94226 1.94208 1.94753 1.86842 1.88007 1.87994 2.13627 2.13247 2.01445 2.04353 2.01406 2.22559 -0.00016 3.14139 -3.14099 0.00059 -3.14137 0.00027 -0.00025 3.14139 -0.00002 3.14111 -3.14110 0.00003 0.00021 -3.14119 3.14130 -0.00010 3.14140 -0.00024 -0.00024 3.14131 -0.00025 -3.14137 3.14109 -0.00004 0.00028 -3.14144 -3.14106 0.00041 2.09608 -2.10491 -0.00455 -1.04577 1.03642 3.13678 -0.00004 -3.14151 -3.14158 0.00013 0.00025 -3.14150 -3.14153 -0.00011 -0.00064 3.14094 3.14111 -0.00050 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00011 0.00011 -0.00001 -0.00002 -0.00010 -0.00010 -0.00057 -0.00054 -0.00051 -0.00048 -0.00046 -0.00042 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00006 -0.00007 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00002 0.00001 0.00002 0.00006 0.00006 0.00000 0.00005 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00007 0.00005 0.00007 0.00005 0.00002 0.00005 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00005 0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00009 0.00000 0.00001 0.00004 0.00004 -0.00006 -0.00003 -0.00009 -0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00004 0.00000 0.00006 0.00003 0.00013 0.00010 -0.00002 -0.00003 -0.00008 -0.00009 -0.00050 -0.00050 -0.00044 -0.00043 -0.00043 -0.00037 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00002 0.00009 0.00007 0.00007 0.00005 2.64526 2.75822 2.35290 2.69345 2.69195 2.73740 2.66621 2.66020 2.69997 2.86901 2.07328 2.65693 2.06680 2.07219 2.60216 2.07218 2.09018 2.09017 2.08474 2.76620 2.06532 2.12480 2.06976 2.05456 2.15886 2.12063 2.05072 2.11183 2.06184 2.12182 2.09952 2.12055 2.07041 2.09223 2.07651 2.08013 2.12655 2.12587 2.07801 2.07931 2.11604 2.07315 2.09400 1.94224 1.94212 1.94752 1.86841 1.88004 1.87997 2.13627 2.13245 2.01447 2.04353 2.01406 2.22559 -0.00013 3.14141 -3.14106 0.00050 -3.14137 0.00027 -0.00022 3.14142 -0.00007 3.14109 -3.14120 -0.00004 0.00017 -3.14121 3.14130 -0.00009 3.14143 -0.00023 -0.00021 3.14131 -0.00018 -3.14134 3.14122 0.00006 0.00026 -3.14146 -3.14115 0.00032 2.09559 -2.10540 -0.00499 -1.04620 1.03599 3.13640 -0.00006 -3.14153 -3.14158 0.00014 0.00022 -3.14151 -3.14158 -0.00012 -0.00055 3.14101 3.14118 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000791 0.000169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.724285e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 10 11 11 4 12 12 4 6 9 7 6 8 10 13 8 14 15 11 16 17 18 19 12 20 1.3998 1.4596 1.2451 1.4253 1.4245 1.4486 1.4109 1.4077 1.4288 1.5182 1.0971 1.406 1.0937 1.0966 1.377 1.0965 1.1061 1.1061 1.1032 1.4638 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 6 1 1 3 6 6 8 3 3 5 4 4 8 5 5 7 3 3 11 5 5 5 17 17 18 9 9 12 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 6 9 9 3 7 7 8 10 10 5 13 13 8 14 14 7 15 15 11 16 16 17 18 19 18 19 19 12 20 20 2 11 11 121.7417 118.5891 117.7185 123.6925 121.5033 117.4973 120.9993 118.1352 121.5735 120.2913 121.4979 118.6252 119.8768 118.9751 119.1826 121.8423 121.8034 119.0599 119.1367 121.2401 118.7817 119.9782 111.2834 111.2733 111.5853 107.0527 107.7199 107.7127 122.3991 122.1814 115.4195 117.0856 115.3973 127.5172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 12 12 4 4 6 6 9 9 4 4 9 9 4 4 6 6 1 1 3 3 8 8 10 10 6 6 10 10 6 6 6 8 8 8 4 4 14 14 3 3 16 16 9 9 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 4 4 12 12 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 3 7 2 11 1 7 1 7 5 13 5 13 11 16 11 16 8 14 8 14 3 13 3 13 7 15 7 15 17 18 19 17 18 19 5 15 5 15 12 20 12 20 1 2 1 -0.0093 179.9882 -179.9655 0.0338 -179.9873 0.0153 -0.0145 179.9881 -0.001 179.9726 -179.972 0.0015 0.012 -179.977 179.9833 -0.0057 179.9887 -0.0137 -0.0138 179.9838 -0.0141 -179.9874 179.9712 -0.0021 0.0158 -179.991 -179.9697 0.0235 120.0967 -120.6022 -0.2608 -59.9183 59.3828 179.7242 -0.002 -179.9952 -179.9995 0.0073 0.0146 -179.9949 -179.9966 -0.006 -0.0366 179.9626 179.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,8,9,7,11,6,5,3,4,12,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;;s3s5;s4;s5s7;s3;s5;s9;s1s2s11;s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.290298 0.000000 2.434020 4.073163 0.000000 1.409900 3.570074 1.392450 0.000000 4.177649 6.261279 2.419951 2.768076 0.000000 3.700100 5.469262 1.396590 2.401834 1.397982 0.000000 2.398747 4.689010 2.433562 1.393396 2.416985 2.800720 0.000000 3.674558 5.937662 2.801133 2.400593 1.396802 2.424296 1.393045 0.000000 2.811264 3.562807 1.453047 2.449913 3.767445 2.495698 3.745598 4.253473 0.000000 5.669828 7.734624 3.784911 4.260300 1.492224 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13231 0.85933 0.94946 0.88168 0.99234 1.22310 1.23568 0.12200 0.37097 0.45436 1.13250 0.85916 0.97688 0.84709 1.07137 1.30453 1.01361 0.21491 0.41202 0.36387 1.17424 0.81390 0.75565 0.37404 0.94131 0.91314 0.80707 -0.12495 -0.24928 0.22196 1.17437 0.81380 0.77113 0.32874 0.76909 0.95854 0.83721 -0.01423 -0.00982 0.19203 1.17436 0.81400 0.75865 0.35815 0.91925 0.92453 0.76116 -0.12654 -0.25480 0.20547 1.17432 0.81394 0.74904 0.57229 0.92274 0.94456 0.77449 0.13836 0.22669 0.24241 1.17431 0.81405 0.75236 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AuxInfo=1/0/N:10,8,9,7,11,6,5,3,4,12,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;;s3s5;s4;s5s7;s3;s5;s9;s1s2s11;s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.309901 0.000000 2.464974 4.154152 0.000000 1.399817 3.594333 1.425299 0.000000 4.241823 6.370241 2.471105 2.842511 0.000000 3.745869 5.576159 1.424527 2.450290 1.407711 0.000000 2.402895 4.712208 2.468511 1.410908 2.476999 2.833930 0.000000 3.688841 5.980654 2.826088 2.426804 1.428777 2.433090 1.405981 0.000000 2.831935 3.658478 1.448573 2.459774 3.817001 2.533193 3.767421 4.273247 0.000000 5.759530 7.875987 3.869738 4.360543 1.518216 2.554347 3.859592 2.556296 5.087518 0.000000 2.471013 2.431654 2.462415 2.826926 4.933194 3.781765 4.237481 5.088702 1.377001 6.310851 0.000000 1.459597 1.245099 2.912601 2.497938 5.183441 4.336288 3.763181 4.923791 2.489767 6.676243 1.463815 0.000000 4.633237 6.221119 2.174963 3.439852 2.173483 1.097129 3.930981 3.434525 2.764345 2.770369 4.133518 4.979835 0.000000 2.606324 4.784791 3.451186 2.166026 3.475567 3.927516 1.093701 2.189867 4.625445 4.745262 4.850082 4.065309 5.024494 0.000000 4.564065 6.873963 3.922646 3.418687 2.183082 3.425090 2.163459 1.096558 5.369655 2.749861 6.155553 5.887258 4.340435 2.517072 0.000000 3.928420 4.568724 2.197808 3.450764 4.176917 2.775833 4.657608 4.926193 1.096550 5.217768 2.146511 3.481055 2.554235 5.593761 6.009225 0.000000 6.236238 8.395081 4.515733 4.866645 2.178864 3.286133 4.211212 2.877699 5.761262 1.106071 6.941154 7.224854 3.538925 4.982320 2.807847 5.927409 0.000000 6.235303 8.395260 4.517441 4.865939 2.178745 3.288892 4.208271 2.873980 5.764033 1.106081 6.943113 7.225310 3.543676 4.978233 2.801508 5.931440 1.778859 0.000000 6.271015 8.230439 4.089263 4.887055 2.180447 2.666787 4.656055 3.478520 5.080653 1.103194 6.402988 6.995687 2.420579 5.628940 3.822161 4.974793 1.784154 1.784080 0.000000 3.444452 2.691207 3.467989 3.919000 5.928063 4.694130 5.329065 6.166056 2.166489 7.247207 1.092918 2.170405 4.872373 5.913952 7.239273 2.507127 7.893297 7.895779 7.235696 0.000000 2.6432079 0.5831786 0.4792122 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= 133 133 133 133 133 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 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= 13216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.81D-04 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.381784867547 -535.260798231108 0.120986636439 -535.512150556693 -0.251352325585 -535.550353437262 -0.038202880569 -535.612637220537 -0.062283783275 -535.621516498037 -0.008879277501 -535.622119928892 -0.000603430854 -535.622199070394 -0.000079141503 -535.622215044510 -0.000015974116 -535.622160512042 0.000054532468 -535.622160482230 0.000000029812 -535.622160723922 -0.000000241692 -535.622160792827 -0.000000068905 -535.622160802642 -0.000000009815 -535.622160803789 -0.000000001147 -535.622160803915 -0.000000000126 -535.622160803944 -0.000000000030 -535.622160803959 -0.000000000015 -535.622160804 18 5.337452438553e+02 -2.528060514518e+03 8.191139654830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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. 2.17416869e+00 -1.04597739e+00 -1.79754625e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012300590 0.019294953 0.000175780 -0.030835942 0.024319072 0.000011173 -0.008203965 -0.024240212 -0.000686429 -0.013789140 0.015684867 -0.000018701 0.011302448 -0.012089422 0.002265902 0.007760289 0.001013900 -0.000060787 -0.003391765 0.012210907 -0.000582654 -0.003536235 0.009062627 -0.000338056 0.031287639 -0.003235048 0.000092386 0.007293065 -0.001828435 0.003432430 -0.022523671 0.008275490 0.000054975 0.003527825 -0.039400930 -0.000087291 0.000549879 -0.005557876 0.000393960 -0.004791615 0.004601759 0.000124629 0.004836240 0.002854578 0.000381812 0.003392629 -0.007592689 -0.000014269 0.005970216 -0.002075501 -0.005921727 0.004607243 0.003896489 0.000209077 0.002228480 -0.005995858 0.000572850 -0.007984212 0.000801330 -0.000005062 0.039400930 0.011064396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.632268998383 -535.632278743101 -0.000009744719 -535.632278673099 0.000000070002 -535.632278749399 -0.000000076299 -535.632278749844 -0.000000000445 -535.632278749891 -0.000000000047 -535.632278749907 -0.000000000016 -535.632278750 7 5.330400886324e+02 -2.508960878461e+03 8.100272647407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823691 -18.758857 -10.033949 -9.989009 -9.949320 -9.942682 -9.935940 -9.935438 -9.928621 -9.928379 -9.925910 -9.907340 -1.014421 -0.948194 -0.806295 -0.762758 -0.719956 -0.695135 -0.644264 -0.604915 -0.583535 -0.566703 -0.511592 -0.478731 -0.457257 -0.421041 -0.415660 -0.414949 -0.409589 -0.387667 -0.384050 -0.373108 -0.360873 -0.347296 -0.337190 -0.332072 -0.312621 -0.301679 -0.283765 -0.236363 -0.232190 -0.214735 -0.107872 -0.051446 -0.045402 0.023723 0.049991 0.079679 0.091148 0.097013 0.105861 0.121746 0.127951 0.136765 0.144106 0.154647 0.165671 0.168567 0.179254 0.188463 0.218825 0.221379 0.229508 0.247344 0.249769 0.257144 0.275427 0.288474 0.301697 0.309870 0.310248 0.328323 0.337258 0.342889 0.344880 0.354969 0.364449 0.370488 0.381149 0.391164 0.394763 0.394791 0.413432 0.414568 0.456743 0.467512 0.470814 0.494885 0.503050 0.508171 0.532670 0.575651 0.591238 0.614760 0.636725 0.663162 0.696059 0.736988 0.741992 0.764789 0.787375 0.816709 0.840203 0.856467 0.887154 0.889369 0.929589 0.952189 0.964891 0.983545 1.009110 1.022574 1.052788 1.094490 1.111338 1.156421 1.161261 1.208441 1.261556 1.301770 1.364388 1.420078 1.665761 1.732689 22.243352 22.422481 22.486768 22.526592 22.568899 22.614858 22.634160 22.691748 22.700904 22.765350 41.509151 41.552172 29.114966 29.116805 15.957378 15.954644 15.954582 15.953162 15.954464 15.956263 15.955026 15.954097 15.954118 15.956017 2.506283 2.737314 1.577514 1.591795 1.663022 1.664367 1.621765 1.611144 1.660158 1.610874 1.482242 1.283705 1.507103 1.326172 1.387972 1.416449 1.352663 0.974464 1.436342 2.167524 1.408460 1.289532 1.522172 1.585160 1.504440 2.019729 1.404732 1.261403 2.445801 1.718220 1.685291 1.617994 1.626309 1.880979 2.260427 1.090872 1.348600 1.861073 1.661446 1.544055 1.251691 1.329328 1.308472 1.467475 0.904375 1.274106 1.086986 1.433233 1.657777 1.520864 1.443495 1.268606 1.202477 1.474629 1.713972 1.352599 1.832293 1.867236 1.318746 1.483457 1.857916 1.356284 1.791287 1.756157 2.447503 1.454576 2.054375 1.999659 2.125696 1.549712 2.046690 1.483416 2.217542 2.228732 1.517509 2.202909 2.432357 1.523576 2.992169 2.534033 2.079849 3.286555 2.856922 2.502277 2.179588 2.676056 2.272134 2.013847 2.396257 2.699830 2.507474 2.794456 2.945109 2.910615 2.911517 2.927882 2.981284 2.839103 3.022057 2.836764 2.528508 2.734363 2.947785 2.582203 2.666904 3.164159 2.562930 2.725650 2.784671 2.938310 5.182708 5.400916 57.409405 57.408284 57.401263 57.406334 57.406161 57.399110 57.392084 57.398231 57.391382 57.382543 105.846662 105.840925 5.330400886324D+02 PT1296.800S 2017-04-14T09:22:06.000+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 O O C C C C C C C C C C H H H H H H H H -0.221248 -0.195937 0.372920 0.179124 0.465787 -0.558838 -0.342487 -0.393689 -0.253478 -0.810661 -0.328149 0.106251 0.250286 0.270017 0.250763 0.251257 0.241867 0.227783 0.227640 0.260792 0.00000 -9.94268 -9.93594 -9.93544 -9.92862 -9.92838 -9.92591 -9.90734 -1.01442 -0.94819 -0.80629 -0.76276 -0.71996 -0.69513 -0.64426 -0.60492 -0.58353 -0.56670 -0.51159 -0.47873 -0.45726 -0.42104 -0.41566 -0.41495 -0.40959 -0.38767 -0.38405 -0.37311 -0.36087 -0.34730 -0.33719 -0.33207 -0.31262 -0.30168 -0.28376 -0.23636 -0.23219 -0.21473 -0.10787 -0.05145 -0.04540 0.02372 0.04999 0.07968 0.09115 0.09701 0.10586 0.12175 0.12795 0.13677 0.14411 0.15465 0.16567 0.16857 0.17925 0.18846 0.21882 0.22138 0.22951 0.24734 0.24977 0.25714 0.27543 0.28847 0.30170 0.30987 0.31025 0.32832 0.33726 0.34289 0.34488 0.35497 0.36445 0.37049 0.38115 0.39116 0.39476 0.39479 0.41343 0.41457 0.45674 0.46751 0.47081 0.49488 0.50305 0.50817 0.53267 0.57565 0.59124 0.61476 0.63673 0.66316 0.69606 0.73699 0.74199 0.76479 0.78737 0.81671 0.84020 0.85647 0.88715 0.88937 0.92959 0.95219 0.96489 0.98355 1.00911 1.02257 1.05279 1.09449 1.11134 1.15642 1.16126 1.20844 1.26156 1.30177 1.36439 1.42008 1.66576 1.73269 22.24335 22.42248 22.48677 22.52659 22.56890 22.61486 22.63416 22.69175 22.70090 22.76535 41.50915 41.55217 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82369 -18.75886 -10.03395 -9.98901 -9.94932 -9.94268 -9.93594 -9.93544 -9.92862 -9.92838 -9.92591 -9.90734 -1.01442 -0.94819 -0.80629 -0.76276 -0.71996 -0.69513 -0.64426 -0.60492 -0.58353 -0.56670 -0.51159 -0.47873 -0.45726 -0.42104 -0.41566 -0.41495 -0.40959 -0.38767 -0.38405 -0.37311 -0.36087 -0.34730 -0.33719 -0.33207 -0.31262 -0.30168 -0.28376 -0.23636 -0.23219 -0.21473 -0.10787 -0.05145 -0.04540 0.02372 0.04999 0.07968 0.09115 0.09701 0.10586 0.12175 0.12795 0.13677 0.14411 0.15465 0.16567 0.16857 0.17925 0.18846 0.21882 0.22138 0.22951 0.24734 0.24977 0.25714 0.27543 0.28847 0.30170 0.30987 0.31025 0.32832 0.33726 0.34289 0.34488 0.35497 0.36445 0.37049 0.38115 0.39116 0.39476 0.39479 0.41343 0.41457 0.45674 0.46751 0.47081 0.49488 0.50305 0.50817 0.53267 0.57565 0.59124 0.61476 0.63673 0.66316 0.69606 0.73699 0.74199 0.76479 0.78737 0.81671 0.84020 0.85647 0.88715 0.88937 0.92959 0.95219 0.96489 0.98355 1.00911 1.02257 1.05279 1.09449 1.11134 1.15642 1.16126 1.20844 1.26156 1.30177 1.36439 1.42008 1.66576 1.73269 22.24335 22.42248 22.48677 22.52659 22.56890 22.61486 22.63416 22.69175 22.70090 22.76535 41.50915 41.55217 0.58054 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10819 0.06157 0.02874 0.01631 -0.01774 0.00941 0.01112 -0.01978 -0.01921 -0.00647 -0.00063 -0.02215 0.00490 0.00283 0.00005 -0.01648 0.00717 -0.00003 -0.02071 -0.00659 0.00873 0.00002 -0.01890 -0.01145 -0.00001 -0.03217 0.00000 -0.00002 0.01429 0.00000 -0.00001 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-0.03486 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13240 0.85925 0.95393 0.89810 0.98475 1.20853 1.22525 0.13980 0.38277 0.45818 1.13255 0.85912 0.98026 0.85438 1.07734 1.27110 1.02169 0.23702 0.39495 0.36917 1.17428 0.81396 0.75343 0.39962 0.92811 0.90008 0.80760 -0.13027 -0.25339 0.22759 1.17442 0.81382 0.77173 0.35912 0.77853 0.94791 0.81248 -0.01452 0.00139 0.19334 1.17441 0.81404 0.75662 0.39100 0.90664 0.90955 0.75960 -0.11247 -0.25309 0.20848 1.17437 0.81396 0.74985 0.58319 0.91016 0.93831 0.76685 0.16533 0.22589 0.25109 1.17434 0.81408 0.75146 0.53945 0.91310 0.94263 0.77449 0.03108 0.16042 0.24008 1.17441 0.81406 0.75378 0.56681 0.92874 0.92461 0.74926 0.11633 0.05911 0.23990 1.17444 0.81400 0.76236 0.52216 0.93026 0.94797 0.71638 -0.00004 0.15385 0.22710 1.17419 0.81433 0.72301 0.73431 0.87433 0.93135 0.92789 0.15154 0.24870 0.22716 1.17435 0.81416 0.75395 0.52902 0.94969 0.89077 0.78534 0.06672 0.09211 0.24848 1.17462 0.81395 0.80179 0.25590 0.81302 0.87277 0.76075 0.04999 0.17042 0.16908 0.51497 0.24262 0.50980 0.22472 0.51462 0.24531 0.51345 0.24067 0.50735 0.25778 0.50736 0.25793 0.51115 0.26196 0.50860 0.23784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.242953 -0.197573 0.379000 0.161785 0.445210 -0.579008 -0.341128 -0.327016 -0.248485 -0.806815 -0.304589 0.117703 0.242413 0.265479 0.240069 0.245883 0.234873 0.234709 0.226885 0.253558 0.00000 2.16780489e+00 -1.11787196e+00 4.08672593e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5100 -2.8413 0.1039 6.2003 -76.8535 -61.6432 -72.0026 9.1608 -0.3965 -0.4127 -6.6871 8.5232 -1.8362 9.1608 -0.3965 -0.4127 83.1029 -2.9973 0.9949 2.3890 -24.2193 1.3039 -9.6036 4.1143 0.8684 -0.4851 -2482.0668 -510.4397 -82.7939 113.5502 -2.8165 30.4032 5.6230 2.4552 11.3294 -460.3315 -397.1786 -122.5293 2.4822 -0.7899 -2.5006 0 -535.6322787 9.619E-9 6.56E-6 -4.9716604,6.3368208,-1.3651604,6.8108014,-0.2947922,-0.3068069 C01 [X(C10H8O2)] 2.1678049 -1.117872 0.0408673 @ -0.000001401 -0.000011229 0.000002847 -0.000005659 -0.000006767 0.000006812 0.000008784 -0.000015566 0.000000096 -0.000006673 0.000014375 0.000003404 0.000004432 0.000019362 -0.000002787 -0.000007745 0.000001411 -0.000002210 -0.000009127 -0.000002914 0.000007155 0.000001289 -0.000007309 0.000002199 0.000008526 -0.000000722 -0.000005131 -0.000002019 0.000003251 0.000004829 -0.000002817 -0.000000165 -0.000002139 0.000007970 -0.000007920 0.000006739 0.000005637 0.000001241 -0.000005216 -0.000005908 0.000000364 0.000008117 -0.000006468 0.000005729 0.000004752 0.000003096 -0.000003457 -0.000005139 0.000000117 0.000010163 -0.000005216 0.000000023 0.000004250 -0.000007285 0.000002802 0.000005090 -0.000009301 0.000005142 -0.000009187 -0.000002526 152.1058 AuxInfo=1/0/N:10,8,9,7,11,6,5,3,4,12,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;;s3s5;s4;s5s7;s3;s5;s9;s1s2s11;s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000007092 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,8,9,7,11,6,5,3,4,12,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;;s3s5;s4;s5s7;s3;s5;s9;s1s2s11;s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26429.inp" -scrdir="/scratch/" chk=000007092-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000046 0.000018 0.008718 0.001851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.023642e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.2612548786 136 320 136 42 42 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 0 152.1058 AuxInfo=1/0/N:10,8,9,7,11,6,5,3,4,12,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;;s3s5;s4;s5s7;s3;s5;s9;s1s2s11;s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.309901 0.000000 2.464974 4.154152 0.000000 1.399816 3.594332 1.425299 0.000000 4.241823 6.370241 2.471105 2.842512 0.000000 3.745869 5.576159 1.424526 2.450290 1.407712 0.000000 2.402894 4.712207 2.468510 1.410908 2.476999 2.833930 0.000000 3.688841 5.980654 2.826088 2.426805 1.428777 2.433091 1.405981 0.000000 2.831934 3.658477 1.448573 2.459773 3.817001 2.533192 3.767420 4.273247 0.000000 5.759530 7.875987 3.869738 4.360543 1.518216 2.554347 3.859592 2.556296 5.087518 0.000000 2.471013 2.431654 2.462415 2.826926 4.933194 3.781764 4.237480 5.088702 1.377001 6.310851 0.000000 1.459598 1.245098 2.912602 2.497938 5.183441 4.336288 3.763181 4.923792 2.489767 6.676243 1.463816 0.000000 4.633237 6.221119 2.174963 3.439852 2.173483 1.097129 3.930981 3.434526 2.764345 2.770369 4.133518 4.979835 0.000000 2.606323 4.784790 3.451186 2.166026 3.475568 3.927516 1.093702 2.189868 4.625444 4.745263 4.850082 4.065308 5.024494 0.000000 4.564064 6.873963 3.922645 3.418687 2.183082 3.425091 2.163459 1.096558 5.369655 2.749860 6.155553 5.887258 4.340435 2.517072 0.000000 3.928419 4.568724 2.197808 3.450763 4.176917 2.775832 4.657607 4.926192 1.096550 5.217768 2.146511 3.481055 2.554234 5.593760 6.009225 0.000000 6.236238 8.395081 4.515733 4.866645 2.178864 3.286134 4.211212 2.877699 5.761262 1.106071 6.941154 7.224854 3.538925 4.982320 2.807847 5.927409 0.000000 6.235302 8.395260 4.517440 4.865940 2.178745 3.288892 4.208271 2.873980 5.764033 1.106081 6.943113 7.225310 3.543675 4.978234 2.801508 5.931440 1.778859 0.000000 6.271015 8.230440 4.089263 4.887055 2.180447 2.666788 4.656055 3.478520 5.080653 1.103194 6.402988 6.995687 2.420579 5.628941 3.822162 4.974793 1.784154 1.784080 0.000000 3.444452 2.691207 3.467989 3.919000 5.928063 4.694129 5.329065 6.166057 2.166489 7.247207 1.092918 2.170405 4.872373 5.913952 7.239273 2.507127 7.893297 7.895779 7.235696 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:10,8,9,7,11,6,5,3,4,12,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;;s3s5;s4;s5s7;s3;s5;s9;s1s2s11;s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.6432083 0.5831786 0.4792122 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= 13216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.81D-04 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.407933589000 -535.244983428660 0.162950160341 -535.521520084683 -0.276536656024 -535.545213089097 -0.023693004414 -535.616657775618 -0.071444686521 -535.631306159784 -0.014648384166 -535.632210463713 -0.000904303929 -535.632322269397 -0.000111805685 -535.632348053115 -0.000025783717 -535.632348894525 -0.000000841410 -535.632291232331 0.000057662194 -535.632291176953 0.000000055378 -535.632291352146 -0.000000175193 -535.632291470433 -0.000000118287 -535.632291491019 -0.000000020586 -535.632291491414 -0.000000000394 -535.632291491466 -0.000000000052 -535.632291491485 -0.000000000019 -535.632291491 18 5.330400241219e+02 -2.508960778291e+03 8.100272077994e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760944. IVT= 76750 IEndB= 76750 NGot= 2818572288 MDV= 2775096953 LenX= 2775096953 LenY= 2775078016 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= 2818571948 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= 6.27D-15 1.59D-09 XBig12= 6.48D+02 1.51D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.88D+02 2.58D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 1.35D+00 1.41D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 1.04D-03 3.54D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 1.57D-07 3.80D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 1.26D-11 4.28D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 2.07D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.664 -5.967 111.655 0.012 0.003 49.030 429.407 -6.155 236.887 0.034 0.015 72.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.300S 2017-04-14T09:22:56.000+02:00 -18.82369 -18.75886 -10.03395 -9.98901 -9.94932 -9.94269 -9.93594 -9.93544 -9.92862 -9.92838 -9.92591 -9.90734 -1.01442 -0.94819 -0.80630 -0.76276 -0.71996 -0.69514 -0.64426 -0.60492 -0.58354 -0.56670 -0.51159 -0.47873 -0.45726 -0.42104 -0.41566 -0.41495 -0.40959 -0.38767 -0.38405 -0.37311 -0.36087 -0.34730 -0.33719 -0.33207 -0.31262 -0.30168 -0.28377 -0.23636 -0.23219 -0.21473 -0.10787 -0.05145 -0.04541 0.02372 0.04998 0.07968 0.09115 0.09701 0.10586 0.12174 0.12795 0.13676 0.14411 0.15464 0.16567 0.16856 0.17925 0.18846 0.21882 0.22138 0.22949 0.24732 0.24977 0.25714 0.27543 0.28845 0.30170 0.30986 0.31025 0.32832 0.33725 0.34289 0.34486 0.35495 0.36445 0.37048 0.38115 0.39115 0.39476 0.39479 0.41342 0.41455 0.45674 0.46751 0.47081 0.49489 0.50305 0.50818 0.53267 0.57566 0.59125 0.61476 0.63672 0.66318 0.69606 0.73699 0.74199 0.76479 0.78738 0.81671 0.84020 0.85647 0.88716 0.88937 0.92957 0.95218 0.96489 0.98355 1.00911 1.02257 1.05279 1.09449 1.11135 1.15641 1.16126 1.20845 1.26155 1.30175 1.36438 1.42008 1.66576 1.73268 22.24335 22.42248 22.48677 22.52659 22.56890 22.61486 22.63416 22.69175 22.70090 22.76535 41.50915 41.55217 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 O O C C C C C C C C C C H H H H H H H H -0.242949 -0.197575 0.379021 0.161758 0.445248 -0.579068 -0.341141 -0.327006 -0.248497 -0.806824 -0.304597 0.117718 0.242427 0.265485 0.240077 0.245893 0.234876 0.234707 0.226883 0.253562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.242949 -0.197575 0.379021 0.161758 0.445248 -0.336641 -0.075656 -0.086929 -0.002604 -0.110357 -0.051035 0.117718 0.00000 2.18840998e+00 1.07777631e+00 -1.97923330e-04 1.93663959e+02 -5.96712310e+00 1.11654582e+02 1.19772306e-02 2.61568759e-03 4.90302075e+01 0.0008 0.0010 0.0011 4.2281 14.5277 17.5729 50.4298 79.5924 159.3423 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 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 50.3764 79.5890 159.3411 175.7145 229.8208 340.3895 344.8519 372.8235 404.1935 454.6200 469.4245 522.6536 558.9518 561.5322 659.9316 674.2345 728.7516 753.4155 803.3618 825.3525 836.0551 837.2292 898.3693 931.7627 967.0996 990.3288 1004.6381 1039.2546 1050.1950 1121.2559 1161.3161 1189.7892 1234.2954 1267.0388 1270.7640 1369.1090 1398.9865 1403.8425 1431.2568 1469.8306 1474.2402 1484.6212 1567.4644 1602.5719 1631.1728 1686.1259 2979.4790 3057.8670 3087.6667 3124.1148 3132.9858 3134.7305 3173.9066 3186.2989 1.0688 5.0873 4.3078 4.8211 4.0237 4.3422 4.5190 3.7180 5.6351 3.0354 5.4028 6.7089 2.7944 7.2813 6.3430 3.7352 7.0226 3.9489 6.3641 1.4907 1.3921 6.0348 1.4722 3.3292 1.3360 1.3261 1.5021 3.1911 1.5497 1.9648 1.6056 1.3137 2.2550 2.5906 1.4557 1.9920 2.9146 1.6751 2.8716 1.0448 1.8303 1.6155 6.5889 6.7463 6.8622 10.6776 1.0375 1.0977 1.0988 1.0919 1.0901 1.0904 1.0955 1.0957 0.0016 0.0190 0.0644 0.0877 0.1252 0.2964 0.3166 0.3045 0.5424 0.3696 0.7015 1.0798 0.5144 1.3527 1.6276 1.0004 2.1974 1.3207 2.4200 0.5983 0.5733 2.4923 0.7001 1.7029 0.7362 0.7663 0.8932 2.0306 1.0070 1.4554 1.2758 1.0956 2.0241 2.4504 1.3850 2.1999 3.3609 1.9451 3.4658 1.3299 2.3437 2.0979 9.5380 10.2083 10.7575 17.8856 5.4263 6.0476 6.1723 6.2792 6.3040 6.3132 6.5019 6.5539 0.3241 1.2459 5.6632 1.4397 0.0814 2.1070 2.2320 0.4223 0.9339 6.2342 2.6747 6.7150 4.2170 4.7887 9.5764 0.1347 7.6738 8.6815 40.2768 1.5974 87.1999 38.4701 16.8869 0.5249 2.7424 0.3048 10.0455 60.1411 12.7832 20.5675 26.1155 1.3674 14.7938 19.2493 6.0221 4.6378 4.1326 6.6643 20.3110 13.8723 38.3725 1.2886 82.2550 8.7098 38.6451 539.9589 34.1885 18.7015 15.8407 11.7101 12.8948 10.6202 3.3116 2.7334 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 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