Gaussian 09 GINC-KIMIK2028 CBGUSER 000149941 EM64L-G09RevD.01 24-Jul-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,9,7,8,5,6,12,11,13,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1;s11;s3s12;s13;s5;s6;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16097.inp" -scrdir="/scratch/" chk=000149941.chk nprocshared=4 mem=7GB #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 000149941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 14 14 14 10 11 10 13 5 6 10 7 15 8 16 9 17 9 18 19 12 20 13 21 14 22 23 24 1.3753 1.3819 1.2397 1.2289 1.395 1.3949 1.4542 1.3948 1.087 1.3949 1.0868 1.3947 1.0861 1.3949 1.0861 1.0861 1.3345 1.0813 1.4875 1.0839 1.5061 1.0933 1.093 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 1 1 12 11 11 13 3 3 12 13 13 13 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 6 10 10 7 15 15 8 16 16 9 17 17 9 18 18 8 19 19 2 4 4 12 20 20 13 21 21 12 14 14 22 23 24 23 24 24 115.5223 119.9923 119.9967 120.011 120.0043 120.9578 119.0376 119.9996 121.6592 118.3364 120.0013 120.0127 119.986 119.9993 120.027 119.9735 120.0032 120.002 119.9948 124.9572 111.0848 123.9506 122.6745 113.7957 123.4944 120.2255 121.1886 118.5798 122.08 121.0439 116.871 111.4556 109.2315 109.1104 109.0107 107.9903 110.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 6 6 10 10 5 5 10 10 5 5 6 6 4 4 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 20 20 11 11 21 21 3 3 3 12 12 12 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 2 4 12 20 7 15 7 15 8 16 8 16 1 2 1 2 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 19 13 21 13 21 3 14 3 14 22 23 24 22 23 24 0.0085 -179.037 -149.9978 32.0996 0.0203 179.8277 179.9863 -0.2063 -0.0098 179.1837 -179.9758 -0.7823 149.061 -29.9959 -30.973 149.9701 -0.0164 179.9616 -179.8275 0.1506 -0.0047 179.8175 -179.2247 0.5975 0.002 -179.9522 -179.976 0.0698 0.0086 179.9628 -179.8137 0.1405 179.998 0.9095 -2.3034 178.6081 0.8209 -179.9946 179.933 -0.8825 -167.956 71.5273 -48.7873 12.8506 -107.6662 132.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 4795 LenP2D= 16175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.62D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00535 0.00765 0.01270 0.01923 0.01955 0.01993 0.02138 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02182 0.02890 0.03129 0.03660 0.05289 0.07266 0.07393 0.14648 0.15712 0.16000 0.16001 0.16003 0.16010 0.16042 0.16126 0.16301 0.16325 0.21283 0.21983 0.22008 0.22148 0.23363 0.24309 0.25043 0.25263 0.25491 0.26970 0.28850 0.32026 0.33036 0.34210 0.34538 0.34631 0.35170 0.35264 0.35268 0.35282 0.35372 0.35630 0.36103 0.38057 0.42260 0.42612 0.43391 0.46469 0.46516 0.46578 0.47647 0.51480 0.58624 0.86307 0.87859 RFO step: Lambda=-1.40654749D-07. 1 2 3 0.00194316 0.00000307 0.00000000 0.00000293 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.72566 2.64216 2.35668 2.39648 2.68602 2.68454 2.79875 2.66154 2.06923 2.66463 2.06537 2.67598 2.06917 2.67485 2.06935 2.07046 2.57188 2.07260 2.81449 2.07103 2.88157 2.09143 2.09176 2.07957 2.05848 2.09483 2.05232 2.13603 2.09339 2.07331 2.11648 2.08944 2.08406 2.10968 2.09444 2.09296 2.09578 2.09764 2.09141 2.09414 2.09663 2.09314 2.09342 2.12550 1.93892 2.21877 2.09310 2.03764 2.15244 2.10301 2.10304 2.07713 2.13577 2.12258 2.02484 1.92895 1.92884 1.91896 1.86856 1.90936 1.90841 0.00227 -3.13977 -3.13729 0.00468 -0.00024 -3.14159 3.14141 0.00006 -0.00011 -3.14157 3.14142 -0.00003 -3.13607 0.00504 0.00558 -3.13649 0.00035 -3.14125 -3.14149 0.00009 0.00035 -3.14112 -3.14139 0.00033 -0.00012 3.14126 3.14148 -0.00032 -0.00023 3.14157 3.14123 -0.00015 -3.14144 0.00144 -0.00026 -3.14057 0.00562 -3.13584 -3.13724 0.00449 -2.11581 2.10216 -0.00620 1.02565 -1.03956 3.13526 0.00011 -0.00004 -0.00001 -0.00009 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00006 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00009 -0.00011 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00002 0.00002 -0.00003 -0.00010 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00012 0.00001 0.00006 -0.00006 0.00009 -0.00008 0.00017 -0.00001 0.00012 -0.00010 0.00002 0.00006 -0.00008 0.00002 0.00008 -0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00015 -0.00012 -0.00003 0.00006 -0.00006 0.00000 0.00000 -0.00003 0.00002 -0.00013 0.00006 0.00006 0.00055 -0.00024 -0.00019 -0.00011 0.00016 -0.00017 0.00027 -0.00005 0.00029 0.00004 0.00007 0.00000 0.00008 0.00002 -0.00010 -0.00023 -0.00011 -0.00025 0.00006 -0.00029 0.00007 -0.00027 -0.00001 0.00006 0.00005 0.00013 0.00007 0.00003 0.00021 0.00017 -0.00001 0.00006 -0.00009 -0.00002 -0.00001 -0.00008 0.00003 -0.00004 -0.00043 -0.00036 -0.00017 -0.00010 -0.00059 -0.00069 -0.00066 -0.00076 -0.00172 -0.00178 -0.00129 -0.00161 -0.00168 -0.00118 0.00022 -0.00010 -0.00003 -0.00006 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 0.00001 0.00013 0.00002 -0.00003 0.00007 -0.00004 0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00004 0.00001 -0.00006 0.00005 -0.00003 -0.00001 0.00003 0.00002 -0.00009 0.00007 0.00003 0.00018 -0.00021 0.00003 0.00010 -0.00012 0.00017 0.00018 -0.00035 -0.00032 -0.00010 0.00011 -0.00010 0.00018 0.00024 -0.00108 -0.00082 -0.00001 -0.00064 -0.00003 0.00004 -0.00018 -0.00011 0.00010 0.00015 0.00025 0.00031 -0.00118 -0.00090 -0.00133 -0.00104 -0.00003 -0.00003 -0.00010 -0.00010 -0.00011 -0.00007 -0.00016 -0.00012 0.00002 -0.00004 0.00002 -0.00004 0.00005 0.00011 0.00001 0.00007 -0.00045 -0.00039 0.00022 0.00028 -0.00046 -0.00032 -0.00052 -0.00038 -0.00044 -0.00005 -0.00035 -0.00057 -0.00018 -0.00048 0.00028 -0.00013 -0.00004 -0.00008 -0.00003 -0.00002 -0.00012 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00005 -0.00004 0.00018 0.00000 0.00008 -0.00008 0.00000 0.00012 -0.00012 0.00001 0.00008 -0.00009 0.00001 -0.00004 0.00003 0.00001 -0.00006 0.00005 -0.00003 0.00000 0.00003 0.00016 -0.00021 0.00005 0.00009 0.00011 -0.00021 0.00003 0.00007 -0.00010 0.00005 0.00025 -0.00029 0.00023 -0.00034 -0.00008 -0.00021 0.00033 0.00007 -0.00081 -0.00087 0.00028 -0.00059 0.00004 0.00004 -0.00009 -0.00009 0.00000 -0.00008 0.00014 0.00006 -0.00112 -0.00118 -0.00126 -0.00132 -0.00004 0.00003 -0.00004 0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00001 -0.00007 -0.00006 0.00004 0.00003 0.00004 0.00003 -0.00088 -0.00075 0.00005 0.00018 -0.00104 -0.00101 -0.00117 -0.00114 -0.00215 -0.00183 -0.00164 -0.00218 -0.00186 -0.00167 2.72594 2.64203 2.35665 2.39640 2.68600 2.68452 2.79863 2.66156 2.06924 2.66464 2.06539 2.67600 2.06917 2.67487 2.06935 2.07046 2.57188 2.07261 2.81450 2.07106 2.88160 2.09144 2.09181 2.07952 2.05866 2.09483 2.05241 2.13595 2.09340 2.07343 2.11636 2.08945 2.08414 2.10959 2.09445 2.09292 2.09582 2.09764 2.09135 2.09419 2.09660 2.09314 2.09345 2.12566 1.93871 2.21882 2.09319 2.03776 2.15224 2.10304 2.10311 2.07703 2.13581 2.12282 2.02455 1.92918 1.92850 1.91888 1.86835 1.90969 1.90848 0.00146 -3.14064 -3.13701 0.00409 -0.00020 -3.14154 3.14132 -0.00002 -0.00011 3.14154 3.14156 0.00003 -3.13719 0.00386 0.00432 -3.13781 0.00032 -3.14122 -3.14153 0.00011 0.00031 -3.14116 -3.14135 0.00038 -0.00012 3.14127 3.14142 -0.00037 -0.00019 -3.14159 3.14127 -0.00012 3.14086 0.00069 -0.00021 -3.14039 0.00457 -3.13686 -3.13841 0.00334 -2.11796 2.10033 -0.00784 1.02347 -1.04142 3.13359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.007835 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.206156e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 14 14 14 10 11 10 13 5 6 10 7 15 8 16 9 17 9 18 19 12 20 13 21 14 22 23 24 1.4424 1.3982 1.2471 1.2682 1.4214 1.4206 1.481 1.4084 1.095 1.4101 1.0929 1.4161 1.095 1.4155 1.0951 1.0956 1.361 1.0968 1.4894 1.0959 1.5249 1.1067 1.1069 1.1005 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 1 1 12 11 11 13 3 3 12 13 13 13 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 6 10 10 7 15 15 8 16 16 9 17 17 9 18 18 8 19 19 2 4 4 12 20 20 13 21 21 12 14 14 22 23 24 23 24 24 117.9424 120.025 117.5894 122.3856 119.9427 118.7917 121.2656 119.7162 119.408 120.8759 120.0026 119.9178 120.0796 120.1858 119.829 119.9853 120.1278 119.928 119.9443 121.782 111.0918 127.1263 119.9257 116.7484 123.3259 120.4938 120.4954 119.0108 122.3704 121.6147 116.0149 110.5207 110.5143 109.9482 107.0606 109.3982 109.3439 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 10 10 6 6 10 10 5 5 10 10 5 5 6 6 4 4 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 20 20 11 11 21 21 3 3 3 12 12 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 10 10 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 2 4 12 20 7 15 7 15 8 16 8 16 1 2 1 2 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 19 13 21 13 21 3 14 3 14 22 23 24 22 23 0.1301 -179.8957 -179.7537 0.2684 -0.0136 -179.9996 179.9898 0.0037 -0.0065 180.0015 179.99 -0.002 -179.6837 0.2888 0.3197 -179.7078 0.0203 -179.9804 -179.994 0.0053 0.0198 -179.9728 -179.9883 0.019 -0.0071 179.9811 179.9937 -0.0181 -0.0131 -180.0013 179.9795 -0.0087 180.009 0.0825 -0.0146 -179.9411 0.3218 -179.6706 -179.7506 0.257 -121.2269 120.4449 -0.3551 58.7655 -59.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,9,7,8,5,6,12,11,13,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1;s11;s3s12;s13;s5;s6;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319937 0.000000 4.196024 4.778715 0.000000 2.333476 2.380136 6.339523 0.000000 3.573358 2.907415 7.343082 1.394960 0.000000 2.729909 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54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13228 0.85935 0.94977 0.87342 1.02320 1.22079 1.22349 0.15906 0.36155 0.43727 1.13252 0.85915 0.97698 0.85668 1.30752 1.05554 1.01805 0.42335 0.23183 0.35149 1.13248 0.85921 0.97536 0.84499 1.33098 1.09206 0.97043 0.43785 0.21164 0.34189 1.17426 0.81387 0.75791 0.41168 0.90577 0.93664 0.81324 -0.07939 -0.20496 0.20954 1.17436 0.81398 0.75591 0.54377 0.92071 0.95514 0.75019 0.04612 0.19105 0.21438 1.17436 0.81398 0.75607 0.54196 0.94895 0.92631 0.75229 0.11434 0.08801 0.22462 1.17438 0.81412 0.75696 0.50700 0.93592 0.92944 0.76181 0.07954 0.02754 0.23603 1.17438 0.81411 0.75640 0.50581 0.92010 0.94567 0.76133 -0.04097 0.15716 0.23239 1.17441 0.81411 0.76044 0.50966 0.94718 0.92408 0.74544 0.13529 -0.00780 0.22249 1.17452 0.81382 0.80749 0.21512 0.90260 0.83113 0.75740 0.07959 0.10993 0.15609 1.17446 0.81400 0.78303 0.42344 0.77832 1.00341 0.76890 -0.04857 0.11340 0.18719 1.17434 0.81405 0.75448 0.50374 0.90735 0.94078 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AuxInfo=1/0/N:14,9,7,8,5,6,12,11,13,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1;s11;s3s12;s13;s5;s6;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351687 0.000000 4.257959 4.967216 0.000000 2.410668 2.445064 6.518918 0.000000 3.722289 2.904203 7.595244 1.421382 0.000000 2.764849 3.712326 7.014860 1.420599 2.461537 0.000000 4.860288 4.311423 8.909405 2.449988 1.408429 2.835227 0.000000 4.174890 4.890562 8.422424 2.447916 2.830806 1.410062 2.453758 0.000000 5.041641 5.131918 9.275282 2.825981 2.446120 2.449269 1.416067 1.415468 0.000000 1.442356 1.247103 5.127853 1.481036 2.482678 2.542712 3.783405 3.822532 4.306120 0.000000 1.398172 2.759910 2.860760 3.710535 4.905105 4.160949 6.144374 5.570577 6.422938 2.434179 0.000000 2.388674 4.120500 2.418445 4.798193 6.096839 4.937192 7.246437 6.305621 7.336538 3.687785 1.360980 0.000000 3.761078 5.062438 1.268161 6.155324 7.380094 6.405257 8.601403 7.784476 8.779321 4.908203 2.475408 1.489364 0.000000 4.942991 6.515519 2.441479 7.349176 8.652704 7.377168 9.794053 8.692130 9.813037 6.226744 3.818762 2.556486 1.524862 0.000000 4.072179 2.571154 7.514754 2.172219 1.094990 3.444959 2.187125 3.925575 3.447281 2.658217 5.040658 6.336886 7.484013 8.857744 0.000000 2.388518 4.013501 6.456973 2.176557 3.447502 1.092946 3.928095 2.182785 3.445146 2.766683 3.690341 4.209283 5.698524 6.525517 4.338661 0.000000 5.840521 4.977117 9.765728 3.442734 2.172773 3.930182 1.094958 3.445849 2.181384 4.654565 7.069171 8.228114 9.541759 10.783444 2.522888 5.023052 0.000000 4.810820 5.850572 8.968230 3.440757 3.925854 2.173367 3.445393 1.095055 2.179913 4.711792 6.170170 6.716809 8.205812 8.955077 5.020628 2.515663 4.349763 0.000000 6.108586 6.207062 10.353926 3.921622 3.437777 3.440551 2.180319 2.179956 1.095641 5.401673 7.497031 8.370197 9.826654 10.815784 4.354446 4.350618 2.511489 2.509648 0.000000 2.130292 2.375155 2.611534 4.039852 5.010982 4.793862 6.356550 6.187785 6.856517 2.584537 1.096772 2.166873 2.743962 4.246750 4.904726 4.518719 7.174068 6.908678 7.950290 0.000000 2.628293 4.755161 3.377578 4.898444 6.285555 4.716157 7.288206 5.992462 7.164919 4.061964 2.137098 1.095941 2.236626 2.721045 6.699996 3.815527 8.328334 6.234569 8.138092 3.132303 0.000000 5.093657 6.827947 3.169436 7.444204 8.780251 7.347583 9.855432 8.608602 9.780927 6.427472 4.121365 2.830504 2.175603 1.106737 9.061135 6.444513 10.868240 8.793719 10.750005 4.677726 2.726736 0.000000 5.102431 6.839563 3.165355 7.454567 8.793062 7.354639 9.867902 8.615769 9.790886 6.438068 4.128575 2.836331 2.175655 1.106913 9.075654 6.448345 10.882106 8.798430 10.759772 4.683863 2.734030 1.780154 0.000000 5.860920 7.209460 2.565494 8.270316 9.527365 8.391807 10.720271 9.729108 10.812122 7.064090 4.630024 3.485854 2.163611 1.100459 9.647502 7.575994 11.681118 10.027090 11.832094 4.858090 3.795504 1.801359 1.800899 0.000000 2.1594503 0.2492453 0.2237718 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5460 NPrTT= 28290 LenC2= 4754 LenP2D= 16017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.679581772731 -649.194805966034 0.484775806697 -649.720693703040 -0.525887737006 -649.894380951772 -0.173687248732 -649.965073038472 -0.070692086700 -649.986448107005 -0.021375068533 -649.987946469148 -0.001498362143 -649.988258180387 -0.000311711239 -649.988281419241 -0.000023238854 -649.988284127021 -0.000002707780 -649.988369969812 -0.000085842790 -649.988369896922 0.000000072889 -649.988370091491 -0.000000194569 -649.988370122683 -0.000000031192 -649.988370131455 -0.000000008772 -649.988370133015 -0.000000001560 -649.988370133095 -0.000000000080 -649.988370133110 -0.000000000016 -649.988370133118 -0.000000000007 -649.988370133 19 6.477938286982e+02 -3.089044333175e+03 1.005658937753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08772712e+00 -1.69974373e+00 1.40130907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012819655 -0.023959811 0.000805942 0.012368736 0.016139897 -0.002928358 0.012421773 0.052515081 0.007420597 0.002380133 -0.005597356 0.001897529 -0.007075975 0.015619787 0.000841850 0.000380732 -0.018362840 -0.001659477 -0.006072963 0.008226072 0.001824513 -0.000852852 -0.009990111 -0.002167773 -0.012264504 -0.005299908 0.000908834 -0.025834288 0.017029849 -0.002975681 -0.001187894 0.013188783 0.006308968 0.013489723 -0.013881815 -0.001198312 -0.013618778 -0.037579513 -0.002049390 -0.003361651 -0.006638293 -0.007275822 0.004574590 0.004715292 -0.000479204 0.006327976 -0.000025018 0.000361073 -0.004233397 0.004119424 0.001352264 -0.000835148 -0.006017497 -0.001056959 -0.006193236 -0.002288242 0.000473356 0.006234370 0.010605345 -0.001964674 -0.002351479 -0.007236953 -0.001920128 -0.000759760 -0.007047638 -0.000453807 0.006249314 -0.000862246 0.004966759 0.007394923 0.002627710 -0.001032102 0.052515081 0.011217821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.006185294514 -650.006449345608 -0.000264051094 -650.006449404579 -0.000000058971 -650.006449348902 0.000000055677 -650.006519960510 -0.000070611608 -650.006519770860 0.000000189650 -650.006520100024 -0.000000329164 -650.006520112358 -0.000000012333 -650.006520139961 -0.000000027603 -650.006520140359 -0.000000000398 -650.006520140400 -0.000000000041 -650.006520140385 0.000000000015 -650.006520140 12 6.468814394090e+02 -3.060282934219e+03 9.918867574644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838926 -18.785733 -18.748110 -10.052386 -9.990934 -9.983944 -9.946921 -9.934921 -9.933788 -9.932622 -9.930806 -9.930456 -9.919698 -9.899111 -1.037078 -0.965270 -0.942238 -0.804797 -0.739383 -0.713436 -0.700288 -0.676147 -0.623916 -0.578144 -0.562297 -0.524069 -0.509669 -0.480929 -0.456922 -0.430682 -0.426107 -0.422495 -0.413566 -0.405564 -0.398190 -0.397205 -0.394728 -0.354974 -0.353743 -0.340603 -0.337308 -0.332272 -0.328992 -0.318043 -0.311449 -0.256758 -0.255479 -0.251380 -0.231861 -0.199606 -0.115885 -0.085525 -0.060609 -0.014778 0.012368 0.052466 0.087931 0.089040 0.092719 0.112283 0.113129 0.117731 0.125745 0.139893 0.144610 0.147499 0.161241 0.178518 0.179401 0.189491 0.194261 0.210617 0.230766 0.239810 0.250044 0.251035 0.254952 0.259983 0.266141 0.266463 0.285106 0.299512 0.310344 0.313530 0.324685 0.335927 0.346799 0.350161 0.354824 0.363798 0.365955 0.368942 0.375929 0.385241 0.389677 0.390724 0.396101 0.416054 0.439225 0.444858 0.453114 0.471685 0.473296 0.474163 0.509059 0.518146 0.547634 0.574316 0.588004 0.605165 0.629151 0.641507 0.659294 0.678496 0.687861 0.745876 0.749570 0.759941 0.789745 0.798777 0.799304 0.841924 0.869047 0.879026 0.897168 0.910261 0.923904 0.938659 0.977331 0.984149 1.027167 1.046469 1.050795 1.095020 1.101401 1.159348 1.182580 1.195237 1.249810 1.255051 1.302292 1.315881 1.466368 1.635770 1.668620 1.722589 22.257767 22.343595 22.456935 22.484838 22.530418 22.564139 22.610466 22.640177 22.656112 22.685591 22.749289 41.486812 41.524542 41.537065 29.115029 29.116715 29.117487 15.956311 15.958039 15.956402 15.953601 15.956152 15.954524 15.954564 15.955718 15.955765 15.953759 15.954911 2.510232 2.815612 2.621765 1.516276 1.731663 1.677476 1.624311 1.543897 1.732887 1.561720 1.593068 1.577177 1.240001 1.536096 1.602733 1.783523 1.540092 1.433717 1.632391 1.450715 1.550578 1.342269 1.045595 1.641226 1.210079 1.725451 1.479763 1.524305 1.662170 1.805994 1.779638 2.463514 1.351501 1.164149 1.763989 2.346170 1.766756 1.887274 1.401038 1.906506 1.785308 2.467586 1.803330 1.344953 1.201343 1.471519 1.350873 1.383817 1.300553 1.448095 1.428269 1.110578 1.338705 1.522913 1.131069 1.791881 1.309320 1.579087 1.221300 1.335943 1.490391 1.217741 1.424537 1.445198 1.732006 1.290193 1.333494 1.297285 1.618745 1.321573 1.846590 1.580231 1.546894 1.418500 2.286476 1.730142 1.457158 1.540631 1.460539 2.123208 1.472947 1.979644 2.184560 2.432753 2.373973 2.217041 1.502242 2.782806 1.496501 1.794270 2.045289 2.841860 3.231987 2.146818 2.150813 3.280136 2.101223 1.927668 2.100559 2.700921 2.967200 2.568452 2.693982 2.553551 2.370468 2.674281 2.676882 2.733900 2.801865 3.069040 2.847258 2.803929 2.907841 2.921339 2.923119 2.910110 3.055656 2.517131 2.814031 2.660371 2.659542 2.643996 2.767883 2.956166 2.626248 2.718040 2.851371 2.789689 2.907676 5.134084 5.051098 5.359691 57.409444 57.404421 57.407144 57.401185 57.405685 57.401729 57.388590 57.390783 57.396269 57.396693 57.380773 105.848655 105.841303 105.845559 6.468814394089D+02 PT2064.300S 2017-07-24T13:49:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C H H H H H H H H H H -0.240173 -0.213101 -0.196887 0.261456 -0.365620 -0.340889 -0.222719 -0.226380 -0.225294 0.152313 0.002416 -0.346275 0.185760 -0.764100 0.269499 0.260837 0.241767 0.239450 0.241096 0.297856 0.255320 0.223830 0.254386 0.255452 0.00000 -9.98394 -9.94692 -9.93492 -9.93379 -9.93262 -9.93081 -9.93046 -9.91970 -9.89911 -1.03708 -0.96527 -0.94224 -0.80480 -0.73938 -0.71344 -0.70029 -0.67615 -0.62392 -0.57814 -0.56230 -0.52407 -0.50967 -0.48093 -0.45692 -0.43068 -0.42611 -0.42249 -0.41357 -0.40556 -0.39819 -0.39720 -0.39473 -0.35497 -0.35374 -0.34060 -0.33731 -0.33227 -0.32899 -0.31804 -0.31145 -0.25676 -0.25548 -0.25138 -0.23186 -0.19961 -0.11588 -0.08553 -0.06061 -0.01478 0.01237 0.05247 0.08793 0.08904 0.09272 0.11228 0.11313 0.11773 0.12575 0.13989 0.14461 0.14750 0.16124 0.17852 0.17940 0.18949 0.19426 0.21062 0.23077 0.23981 0.25004 0.25103 0.25495 0.25998 0.26614 0.26646 0.28511 0.29951 0.31034 0.31353 0.32468 0.33593 0.34680 0.35016 0.35482 0.36380 0.36595 0.36894 0.37593 0.38524 0.38968 0.39072 0.39610 0.41605 0.43922 0.44486 0.45311 0.47168 0.47330 0.47416 0.50906 0.51815 0.54763 0.57432 0.58800 0.60517 0.62915 0.64151 0.65929 0.67850 0.68786 0.74588 0.74957 0.75994 0.78974 0.79878 0.79930 0.84192 0.86905 0.87903 0.89717 0.91026 0.92390 0.93866 0.97733 0.98415 1.02717 1.04647 1.05079 1.09502 1.10140 1.15935 1.18258 1.19524 1.24981 1.25505 1.30229 1.31588 1.46637 1.63577 1.66862 1.72259 22.25777 22.34360 22.45693 22.48484 22.53042 22.56414 22.61047 22.64018 22.65611 22.68559 22.74929 41.48681 41.52454 41.53707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83893 -18.78573 -18.74811 -10.05239 -9.99093 -9.98394 -9.94692 -9.93492 -9.93379 -9.93262 -9.93081 -9.93046 -9.91970 -9.89911 -1.03708 -0.96527 -0.94224 -0.80480 -0.73938 -0.71344 -0.70029 -0.67615 -0.62392 -0.57814 -0.56230 -0.52407 -0.50967 -0.48093 -0.45692 -0.43068 -0.42611 -0.42249 -0.41357 -0.40556 -0.39819 -0.39720 -0.39473 -0.35497 -0.35374 -0.34060 -0.33731 -0.33227 -0.32899 -0.31804 -0.31145 -0.25676 -0.25548 -0.25138 -0.23186 -0.19961 -0.11588 -0.08553 -0.06061 -0.01478 0.01237 0.05247 0.08793 0.08904 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85930 0.95046 0.89430 0.99920 1.20176 1.22909 0.17745 0.37512 0.46827 1.13254 0.85912 0.97865 0.85836 1.29421 1.06256 1.01569 0.42940 0.21802 0.37019 1.13255 0.85915 0.97760 0.86477 1.32560 1.07536 0.96064 0.44556 0.23408 0.35848 1.17433 0.81391 0.75311 0.47147 0.88638 0.92551 0.80540 -0.07794 -0.20909 0.23868 1.17441 0.81402 0.75661 0.55904 0.91535 0.95681 0.72949 0.02890 0.17791 0.21683 1.17441 0.81399 0.75627 0.56736 0.95060 0.92037 0.73011 0.10420 0.09131 0.22083 1.17441 0.81415 0.75608 0.52717 0.93400 0.92183 0.75099 0.08525 0.01600 0.24045 1.17441 0.81414 0.75595 0.52213 0.91077 0.94345 0.75199 -0.04804 0.14906 0.24237 1.17446 0.81414 0.76105 0.52857 0.94217 0.91782 0.72953 0.12477 -0.00859 0.23324 1.17465 0.81383 0.80746 0.25254 0.87352 0.83115 0.73327 0.05289 0.09371 0.16856 1.17453 0.81405 0.78300 0.44832 0.76551 1.00228 0.75038 -0.04889 0.11114 0.19140 1.17435 0.81409 0.74998 0.53479 0.89784 0.93323 0.79933 0.03892 0.11196 0.26498 1.17466 0.81399 0.79476 0.33188 0.91639 0.86519 0.66810 0.06330 0.00520 0.17619 1.17421 0.81429 0.72788 0.71564 0.91188 0.90488 0.91729 0.20645 0.19478 0.20672 0.51029 0.21839 0.51190 0.21673 0.51468 0.24651 0.51481 0.24926 0.51482 0.24788 0.49985 0.19671 0.51001 0.24551 0.50420 0.26023 0.50406 0.26016 0.50594 0.23744 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C H H H H H H H H H H -0.287317 -0.218754 -0.233792 0.218241 -0.329365 -0.329466 -0.220334 -0.216222 -0.217166 0.198426 0.008290 -0.319475 0.190329 -0.774012 0.271317 0.271370 0.238818 0.235929 0.237300 0.303433 0.244477 0.235573 0.235781 0.256621 0.00000 -1.51960297e+00 -1.78558281e+00 -7.32393121e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8624 -4.5385 -0.1862 5.9625 -72.4979 -80.4139 -83.9559 -12.8051 -1.0768 0.3309 6.4580 -1.4580 -5.0000 -12.8051 -1.0768 0.3309 -129.3721 -20.3503 -2.9113 -25.6010 -66.4532 -2.2228 8.2376 3.7421 -1.8961 -0.4306 -5064.3037 -667.4406 -97.0405 -262.4880 27.1668 37.2103 -15.7589 58.8697 -16.0077 -965.0789 -961.7770 -132.4561 3.2946 18.1673 5.2687 0 -650.0065201 6.71E-9 3.568E-5 4.8013756,-1.084008,-3.7173676,-9.5202766,-0.8005494,0.2460387 C01 [X(C11H10O3)] -1.519603 -1.7855828 -0.0732393 @ 0.000093888 -0.000066936 -0.000012878 -0.000030057 -0.000005679 -0.000000663 -0.000054901 -0.000074419 -0.000021110 0.000013432 0.000003398 0.000000468 0.000028893 -0.000006957 0.000003785 0.000015440 0.000013603 -0.000010891 -0.000008743 -0.000005505 0.000005324 0.000001240 -0.000001794 -0.000003056 -0.000008073 -0.000004361 -0.000003075 -0.000079235 0.000090371 0.000012165 -0.000058102 -0.000037043 0.000058536 -0.000015130 -0.000008406 -0.000021433 0.000092590 0.000156754 0.000040748 0.000039314 -0.000006585 0.000023104 -0.000014318 0.000002929 0.000006950 0.000006105 -0.000011098 -0.000004863 0.000001584 0.000002535 0.000001898 0.000010496 -0.000003894 -0.000008973 0.000000279 -0.000000768 -0.000003136 0.000022974 -0.000000678 -0.000013372 0.000023397 -0.000016068 -0.000008845 -0.000029618 -0.000024140 -0.000018854 -0.000029142 -0.000008390 -0.000015849 -0.000022315 0.000013133 -0.000005979 180.11589999999995 AuxInfo=1/0/N:14,9,7,8,5,6,12,11,13,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1;s11;s3s12;s13;s5;s6;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149941 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,9,7,8,5,6,12,11,13,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1;s11;s3s12;s13;s5;s6;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16962.inp" -scrdir="/scratch/" chk=000149941-Freq.chk nprocshared=4 mem=7GB #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 000149941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000036 0.034760 0.009890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.489570e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.5082653777 160 376 160 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,9,7,8,5,6,12,11,13,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1;s11;s3s12;s13;s5;s6;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351687 0.000000 4.257959 4.967215 0.000000 2.410668 2.445064 6.518918 0.000000 3.722289 2.904203 7.595244 1.421383 0.000000 2.764849 3.712326 7.014860 1.420598 2.461538 0.000000 4.860287 4.311423 8.909404 2.449988 1.408428 2.835227 0.000000 4.174889 4.890561 8.422423 2.447916 2.830806 1.410062 2.453758 0.000000 5.041640 5.131917 9.275281 2.825981 2.446119 2.449269 1.416066 1.415468 0.000000 1.442356 1.247102 5.127852 1.481036 2.482679 2.542712 3.783405 3.822532 4.306120 0.000000 1.398172 2.759909 2.860760 3.710534 4.905105 4.160948 6.144374 5.570576 6.422937 2.434178 0.000000 2.388674 4.120500 2.418445 4.798192 6.096839 4.937192 7.246437 6.305620 7.336537 3.687784 1.360979 0.000000 3.761078 5.062438 1.268162 6.155323 7.380094 6.405257 8.601403 7.784475 8.779320 4.908202 2.475408 1.489364 0.000000 4.942991 6.515518 2.441479 7.349175 8.652704 7.377168 9.794052 8.692129 9.813036 6.226743 3.818762 2.556486 1.524862 0.000000 4.072179 2.571154 7.514754 2.172220 1.094990 3.444958 2.187124 3.925575 3.447281 2.658218 5.040658 6.336886 7.484013 8.857744 0.000000 2.388518 4.013501 6.456973 2.176556 3.447503 1.092946 3.928094 2.182785 3.445146 2.766683 3.690340 4.209283 5.698524 6.525517 4.338661 0.000000 5.840520 4.977117 9.765727 3.442734 2.172772 3.930181 1.094957 3.445849 2.181384 4.654565 7.069170 8.228113 9.541758 10.783443 2.522887 5.023051 0.000000 4.810820 5.850572 8.968230 3.440757 3.925855 2.173368 3.445393 1.095056 2.179913 4.711793 6.170170 6.716809 8.205812 8.955077 5.020628 2.515663 4.349762 0.000000 6.108586 6.207062 10.353925 3.921622 3.437777 3.440551 2.180319 2.179956 1.095641 5.401673 7.497030 8.370196 9.826653 10.815783 4.354446 4.350617 2.511489 2.509648 0.000000 2.130293 2.375155 2.611534 4.039852 5.010983 4.793862 6.356551 6.187785 6.856517 2.584537 1.096772 2.166872 2.743962 4.246750 4.904726 4.518720 7.174068 6.908678 7.950290 0.000000 2.628293 4.755160 3.377577 4.898444 6.285555 4.716156 7.288205 5.992462 7.164918 4.061964 2.137098 1.095941 2.236625 2.721045 6.699996 3.815528 8.328333 6.234569 8.138091 3.132303 0.000000 5.093657 6.827946 3.169436 7.444203 8.780252 7.347582 9.855431 8.608602 9.780927 6.427472 4.121365 2.830505 2.175603 1.106737 9.061135 6.444513 10.868239 8.793719 10.750005 4.677726 2.726736 0.000000 5.102431 6.839563 3.165355 7.454567 8.793062 7.354638 9.867902 8.615769 9.790886 6.438067 4.128576 2.836331 2.175655 1.106913 9.075654 6.448345 10.882106 8.798430 10.759772 4.683863 2.734030 1.780154 0.000000 5.860921 7.209461 2.565495 8.270316 9.527366 8.391807 10.720271 9.729107 10.812122 7.064090 4.630024 3.485855 2.163612 1.100460 9.647503 7.575995 11.681118 10.027090 11.832094 4.858091 3.795504 1.801359 1.800898 0.000000 C11H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,9,7,8,5,6,12,11,13,4,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1;s11;s3s12;s13;s5;s6;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1594506 0.2492454 0.2237719 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= 5460 NPrTT= 28290 LenC2= 4754 LenP2D= 16017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.705504231747 -649.677897278509 0.027606953238 -649.453844869825 0.224052408684 -649.780459387424 -0.326614517599 -649.936295241464 -0.155835854040 -649.956527652934 -0.020232411470 -650.003742633647 -0.047214980712 -650.005975292406 -0.002232658759 -650.006400792175 -0.000425499769 -650.006449986210 -0.000049194035 -650.006454427300 -0.000004441090 -650.006520610729 -0.000066183429 -650.006518772221 0.000001838508 -650.006520988210 -0.000002215988 -650.006521012965 -0.000000024756 -650.006521035989 -0.000000023024 -650.006521041229 -0.000000005241 -650.006521041670 -0.000000000440 -650.006521041671 -0.000000000001 -650.006521041691 -0.000000000019 -650.006521042 20 6.468814374550e+02 -3.060283034606e+03 9.918868107313e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047457. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 5.51D+02 1.64D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.24D+02 2.63D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 4.90D-01 9.93D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 2.14D-04 1.92D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 3.26D-08 2.35D-05. 9 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 4.26D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 8.08D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.515 2.876 133.625 0.091 0.070 55.624 389.680 -4.049 305.257 0.391 0.166 81.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.300S 2017-07-24T13:52:48.000+02:00 -18.83893 -18.78573 -18.74811 -10.05239 -9.99093 -9.98394 -9.94692 -9.93492 -9.93379 -9.93262 -9.93081 -9.93045 -9.91970 -9.89911 -1.03708 -0.96527 -0.94224 -0.80480 -0.73938 -0.71344 -0.70029 -0.67615 -0.62392 -0.57814 -0.56230 -0.52407 -0.50967 -0.48093 -0.45692 -0.43068 -0.42611 -0.42249 -0.41357 -0.40556 -0.39819 -0.39720 -0.39473 -0.35497 -0.35374 -0.34060 -0.33731 -0.33227 -0.32899 -0.31804 -0.31145 -0.25676 -0.25548 -0.25138 -0.23186 -0.19961 -0.11588 -0.08553 -0.06061 -0.01478 0.01237 0.05246 0.08793 0.08904 0.09272 0.11228 0.11313 0.11773 0.12574 0.13989 0.14461 0.14750 0.16124 0.17852 0.17940 0.18949 0.19426 0.21062 0.23077 0.23981 0.25004 0.25103 0.25495 0.25999 0.26614 0.26647 0.28510 0.29951 0.31034 0.31353 0.32468 0.33592 0.34680 0.35016 0.35482 0.36380 0.36595 0.36894 0.37592 0.38524 0.38967 0.39073 0.39610 0.41606 0.43922 0.44486 0.45311 0.47169 0.47330 0.47416 0.50907 0.51815 0.54764 0.57431 0.58800 0.60516 0.62915 0.64152 0.65928 0.67849 0.68786 0.74588 0.74956 0.75993 0.78974 0.79878 0.79930 0.84192 0.86905 0.87902 0.89717 0.91025 0.92390 0.93866 0.97733 0.98415 1.02718 1.04647 1.05079 1.09502 1.10141 1.15934 1.18258 1.19524 1.24981 1.25505 1.30229 1.31587 1.46637 1.63578 1.66862 1.72258 22.25777 22.34359 22.45693 22.48484 22.53042 22.56414 22.61047 22.64018 22.65611 22.68559 22.74929 41.48681 41.52454 41.53707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C H H H H H H H H H H -0.287315 -0.218756 -0.233799 0.218257 -0.329349 -0.329521 -0.220347 -0.216234 -0.217150 0.198423 0.008314 -0.319509 0.190364 -0.774020 0.271319 0.271391 0.238824 0.235936 0.237295 0.303417 0.244488 0.235571 0.235780 0.256623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.287315 -0.218756 -0.233799 0.218257 -0.058030 -0.058131 0.018477 0.019702 0.020145 0.198423 0.311730 -0.075021 0.190364 -0.046047 0.00000 1.49262909e+00 -1.80966524e+00 1.02686736e-02 2.37515399e+02 2.87585000e+00 1.33624777e+02 9.09846929e-02 6.98069017e-02 5.56238215e+01 -12.5058 -4.7191 -2.0228 -0.0004 -0.0002 0.0009 29.2759 40.5665 58.9933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1806 40.5615 58.9925 73.8970 95.4531 144.9241 150.4761 174.4292 245.6829 267.5788 272.8762 386.8231 402.4417 428.0149 438.0761 486.8800 570.3364 599.2582 613.0243 661.0458 673.8797 699.0694 765.0441 794.9370 864.7599 867.6616 912.8824 942.3355 957.7062 969.6456 981.4422 990.0278 998.0478 1011.8804 1023.9520 1028.0437 1084.6284 1091.5174 1176.3501 1183.8603 1187.5318 1230.9029 1264.2908 1309.4433 1318.4810 1365.8598 1391.7959 1439.4007 1442.3214 1455.0145 1477.0418 1573.6403 1585.6347 1610.5830 1653.6522 1656.6568 2978.5962 3061.3868 3125.2700 3134.6829 3145.8404 3147.2973 3149.3381 3158.4225 3170.5984 3184.5723 3.9789 5.7310 5.1732 5.3469 1.0623 6.8567 4.3363 3.1664 4.3653 4.0842 6.4205 8.4838 2.8185 3.3174 3.7129 7.6687 2.6123 4.6774 6.4446 6.7827 5.2622 1.6280 8.0747 2.0854 1.2517 1.6191 5.1792 1.7333 1.4130 6.8339 1.1393 6.1692 1.3871 1.3359 1.8286 2.0750 2.0276 2.7040 1.0569 1.2395 1.6212 3.5248 1.2836 2.2981 1.3155 1.2696 9.9207 2.2468 1.0925 1.0501 2.2433 7.4068 6.3035 6.0156 7.4534 9.0591 1.0375 1.0965 1.0993 1.0859 1.0940 1.0892 1.0923 1.0942 1.0987 1.0971 0.0020 0.0056 0.0106 0.0172 0.0057 0.0848 0.0578 0.0568 0.1552 0.1723 0.2817 0.7479 0.2690 0.3581 0.4198 1.0711 0.5006 0.9897 1.4269 1.7463 1.4079 0.4688 2.7845 0.7764 0.5515 0.7182 2.5430 0.9068 0.7636 3.7857 0.6466 3.5627 0.8141 0.8059 1.1296 1.2921 1.4054 1.8981 0.8617 1.0235 1.3470 3.1465 1.2088 2.3216 1.3473 1.3955 11.3225 2.7427 1.3391 1.3098 2.8835 10.8066 9.3376 9.1938 12.0087 14.6488 5.4231 6.0547 6.3261 6.2868 6.3785 6.3567 6.3829 6.4309 6.5077 6.5555 3.1210 0.0147 0.2650 0.0318 0.1356 0.8634 0.4887 1.7824 0.6096 5.1901 20.8604 1.2853 0.0045 3.1419 0.3467 4.4482 0.1729 10.4108 1.9866 9.5870 17.1561 88.9427 92.1803 25.8543 0.5970 11.8328 11.3956 91.0826 2.4299 436.9677 63.5078 0.5493 0.0495 0.4942 5.5013 6.1144 223.9065 418.4247 0.1454 42.7327 24.1051 332.4493 72.1502 74.4274 0.7414 66.1481 3.4478 17.3411 31.8811 20.6200 6.9335 245.7042 9.7463 25.8695 170.2727 269.7204 3.3645 14.8541 16.8994 0.2637 6.5844 7.6317 11.3396 13.3275 21.0252 6.8439 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.26 0.00 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 -0.20 0.00 0.00 0.27 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.22 -0.01 -0.22 -0.41 0.01 0.21 -0.42 0.00 0.00 -0.16 0.00 0.00 0.22 0.00 0.00 0.19 0.00 0.00 -0.23 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.32 0.00 0.00 -0.45 0.00 0.00 0.09 0.00 0.00 -0.31 0.00 0.00 0.03 0.00 0.00 0.19 -0.12 0.08 -0.06 0.11 -0.08 -0.06 0.00 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