Gaussian 09 GINC-KIMIK2120 CBGUSER 000147632 EM64L-G09RevD.01 23-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,9,5,6,3,10,7,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;;s5s7;s6s7;s7;s10;s10;s11;s12;s13s14;s2;s3;s3;s5;s6;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6392.inp" -scrdir="/scratch/" chk=000147632.chk nprocshared=8 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 000147632 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 2 3 3 4 16 17 18 5 6 8 19 9 20 8 9 10 21 22 11 12 13 23 14 24 15 25 15 26 27 1.4282 1.4334 1.4954 1.49 1.0858 1.0825 1.0827 1.3949 1.395 1.3948 1.0869 1.3949 1.0869 1.3949 1.3948 1.4467 1.0875 1.0875 1.3947 1.395 1.3949 1.0876 1.3948 1.0875 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 3 4 1 1 2 2 17 2 2 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 7 7 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 3 3 3 3 3 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 15 15 15 4 16 4 16 16 17 18 17 18 18 5 6 6 8 19 19 9 20 20 9 10 10 7 21 21 7 22 22 11 12 12 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 116.5685 116.3361 119.6304 116.4746 116.5571 117.1761 117.3872 119.9449 118.1548 114.4706 119.9987 120.0152 119.9861 120.0017 120.7145 119.2834 120.0077 120.6795 119.3126 119.9906 120.0021 120.0073 120.0094 119.0522 120.9384 120.0046 119.0535 120.9419 120.0252 119.9736 120.0011 119.9978 120.9552 119.047 120.0009 120.9516 119.0475 120.0066 120.0107 119.9827 120.0025 120.0094 119.9881 119.991 120.0085 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 16 16 1 1 3 3 16 16 2 2 6 6 2 2 5 5 4 4 19 19 4 4 20 20 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 10 10 23 23 10 10 24 24 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 18 17 18 5 6 5 6 5 6 8 19 8 19 9 20 9 20 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 11 12 11 12 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 0.4638 148.7296 -148.6151 -0.3493 -126.475 53.5473 -59.0888 120.9336 89.9655 -90.0122 -179.9698 -0.195 0.0078 179.7827 179.9838 0.1291 0.0062 -179.8486 -0.0177 179.9484 -179.7957 0.1704 -0.0103 -179.9693 179.8464 -0.1125 0.0135 -179.952 -179.9859 0.0487 0.0005 179.9587 179.9999 -0.042 -90.099 89.9975 89.9016 -90.0019 -179.9079 0.073 -0.0044 179.9765 179.9221 -0.0731 0.0186 -179.9766 -0.0049 179.9913 -179.9862 0.01 -0.0235 179.9998 179.9719 -0.0049 0.0 -179.9947 -179.9962 0.0091 0.0142 -179.9911 179.9909 -0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5917 LenP2D= 20187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.60D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00440 0.01637 0.01940 0.01956 0.02055 0.02147 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02167 0.02168 0.02227 0.02301 0.02749 0.03505 0.04376 0.11057 0.13590 0.15605 0.15911 0.15994 0.15995 0.15999 0.16000 0.16003 0.16026 0.16060 0.16217 0.16483 0.19634 0.21993 0.22003 0.22013 0.22653 0.23450 0.24287 0.24835 0.24975 0.25095 0.25318 0.31591 0.34006 0.35015 0.35098 0.35103 0.35111 0.35151 0.35214 0.35267 0.35269 0.35287 0.35383 0.35669 0.35815 0.36446 0.38363 0.42160 0.42166 0.42560 0.42867 0.45847 0.46421 0.46475 0.46488 0.46504 0.46510 0.47168 0.50048 RFO step: Lambda=-2.13695461D-07. 1 2 0.00127711 0.00000074 0.00000063 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.86810 2.84124 2.84732 2.82234 2.07593 2.07420 2.07390 2.67844 2.67985 2.66291 2.07341 2.65975 2.07060 2.68688 2.69036 2.81776 2.07064 2.07082 2.68856 2.68853 2.66650 2.07106 2.66649 2.07105 2.67271 2.07086 2.67269 2.07083 2.07035 2.04123 1.97131 2.13040 2.03974 2.02107 2.00557 2.00844 2.06669 2.08854 2.02595 2.09440 2.11836 2.07038 2.10691 2.09026 2.08594 2.10367 2.07481 2.10382 2.05456 2.11515 2.11344 2.11357 2.08202 2.08725 2.11711 2.08147 2.08389 2.11300 2.10994 2.06024 2.11205 2.08645 2.08416 2.11232 2.08558 2.08485 2.09952 2.08916 2.09444 2.09927 2.08918 2.09470 2.08297 2.10005 2.10017 -0.00849 2.64519 -2.68336 -0.02968 2.79193 -0.35917 -2.27910 0.85299 0.40040 -2.75070 3.11339 -0.01452 -0.01896 3.13632 -3.11760 0.06895 0.01462 -3.08202 0.00885 -3.10445 3.13679 0.02349 -0.00009 -3.10081 3.09580 -0.00492 0.00574 3.11896 3.13902 -0.03094 -0.01010 3.09057 3.13980 -0.04272 -0.57843 2.56326 2.55457 -0.58693 3.14063 -0.03595 -0.00106 3.10555 3.14134 -0.03233 -0.00016 3.10936 0.00121 3.13159 -3.10544 0.02494 0.00123 3.13290 -3.10830 0.02337 -0.00013 3.14061 -3.13048 0.01027 -0.00108 3.14137 -3.13272 0.00973 -0.00021 0.00010 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00008 -0.00005 0.00000 0.00003 -0.00006 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00005 -0.00005 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00014 -0.00017 -0.00024 0.00002 0.00004 0.00000 -0.00007 0.00010 0.00001 0.00002 -0.00010 0.00008 -0.00002 0.00009 0.00024 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00011 0.00015 0.00017 -0.00017 0.00007 0.00005 -0.00018 0.00006 -0.00001 0.00006 -0.00008 0.00002 0.00000 -0.00011 0.00011 0.00001 0.00018 -0.00019 0.00005 -0.00009 0.00004 -0.00003 0.00014 -0.00012 -0.00005 0.00012 -0.00006 -0.00008 0.00003 0.00005 -0.00004 -0.00010 0.00014 -0.00004 -0.00008 0.00012 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00031 0.00004 -0.00001 -0.00028 -0.00223 -0.00199 -0.00215 -0.00191 -0.00175 -0.00151 0.00031 0.00036 0.00007 0.00013 -0.00028 -0.00024 -0.00005 0.00000 -0.00016 -0.00005 -0.00022 -0.00011 0.00011 -0.00020 0.00008 -0.00023 0.00021 0.00011 0.00017 0.00006 -0.00019 0.00012 -0.00014 0.00017 0.00003 -0.00022 -0.00002 -0.00027 -0.00010 0.00001 0.00014 0.00025 0.00009 0.00014 -0.00015 -0.00010 -0.00005 -0.00003 -0.00015 -0.00014 0.00007 -0.00001 0.00003 -0.00005 -0.00004 0.00005 -0.00005 0.00003 0.00002 -0.00006 0.00010 0.00002 -0.00079 0.00006 -0.00005 0.00024 0.00005 0.00001 -0.00003 0.00005 0.00006 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 0.00005 0.00052 -0.00014 0.00038 -0.00050 -0.00009 -0.00003 -0.00016 0.00001 0.00027 0.00003 0.00006 -0.00009 0.00010 -0.00014 0.00003 0.00003 0.00004 -0.00008 0.00007 -0.00005 -0.00002 -0.00008 0.00011 -0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00006 0.00009 -0.00007 0.00003 0.00003 -0.00004 -0.00002 0.00006 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00039 -0.00003 0.00035 0.00072 -0.00008 0.00004 0.00014 0.00025 -0.00038 -0.00027 0.00020 0.00020 0.00009 0.00009 -0.00010 0.00007 0.00001 0.00018 -0.00012 0.00006 -0.00012 0.00006 -0.00008 -0.00005 -0.00026 -0.00022 0.00004 -0.00013 -0.00002 -0.00019 0.00006 0.00002 0.00012 0.00008 0.00226 0.00230 0.00220 0.00223 0.00004 -0.00015 0.00001 -0.00018 -0.00002 -0.00009 0.00001 -0.00006 -0.00001 -0.00007 0.00018 0.00013 -0.00003 -0.00007 0.00004 0.00000 0.00000 0.00005 0.00005 0.00011 0.00003 -0.00003 0.00007 0.00001 -0.00060 0.00020 -0.00022 0.00000 0.00008 0.00005 -0.00003 -0.00002 0.00016 -0.00002 0.00005 -0.00008 0.00009 -0.00001 0.00006 0.00020 0.00002 0.00002 0.00000 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00041 0.00001 0.00055 -0.00067 -0.00003 0.00002 -0.00033 0.00007 0.00027 0.00010 -0.00002 -0.00007 0.00010 -0.00025 0.00015 0.00004 0.00022 -0.00027 0.00012 -0.00014 0.00002 -0.00011 0.00026 -0.00015 -0.00008 0.00013 -0.00004 -0.00011 -0.00003 0.00014 -0.00011 -0.00007 0.00018 -0.00008 -0.00009 0.00018 0.00003 -0.00009 0.00006 0.00000 -0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00008 0.00001 0.00035 0.00044 -0.00231 -0.00196 -0.00201 -0.00166 -0.00214 -0.00179 0.00051 0.00056 0.00017 0.00022 -0.00039 -0.00017 -0.00004 0.00018 -0.00028 0.00000 -0.00033 -0.00005 0.00002 -0.00024 -0.00019 -0.00045 0.00026 -0.00002 0.00015 -0.00013 -0.00013 0.00014 -0.00002 0.00025 0.00229 0.00207 0.00218 0.00196 -0.00006 -0.00015 0.00015 0.00007 0.00008 0.00004 -0.00013 -0.00017 -0.00006 -0.00010 0.00003 -0.00001 0.00004 -0.00008 0.00007 -0.00005 -0.00004 0.00010 0.00000 0.00014 0.00005 -0.00009 0.00017 0.00003 2.86750 2.84144 2.84710 2.82234 2.07600 2.07425 2.07387 2.67842 2.68000 2.66290 2.07345 2.65967 2.07069 2.68687 2.69042 2.81796 2.07066 2.07084 2.68856 2.68855 2.66652 2.07110 2.66651 2.07107 2.67274 2.07089 2.67272 2.07086 2.07037 2.04122 1.97172 2.13041 2.04029 2.02040 2.00554 2.00846 2.06635 2.08862 2.02622 2.09450 2.11834 2.07031 2.10701 2.09001 2.08609 2.10371 2.07503 2.10355 2.05468 2.11501 2.11346 2.11346 2.08228 2.08710 2.11703 2.08160 2.08385 2.11290 2.10991 2.06038 2.11194 2.08638 2.08433 2.11224 2.08549 2.08502 2.09955 2.08908 2.09450 2.09927 2.08912 2.09475 2.08299 2.10005 2.10015 -0.00858 2.64521 -2.68302 -0.02924 2.78962 -0.36113 -2.28111 0.85133 0.39827 -2.75248 3.11389 -0.01397 -0.01879 3.13653 -3.11798 0.06878 0.01458 -3.08184 0.00857 -3.10445 3.13646 0.02344 -0.00007 -3.10106 3.09561 -0.00538 0.00600 3.11894 3.13917 -0.03108 -0.01023 3.09071 3.13978 -0.04247 -0.57614 2.56533 2.55675 -0.58496 3.14056 -0.03610 -0.00091 3.10561 3.14141 -0.03228 -0.00030 3.10919 0.00115 3.13150 -3.10541 0.02493 0.00127 3.13282 -3.10823 0.02332 -0.00017 3.14071 -3.13048 0.01040 -0.00103 3.14128 -3.13254 0.00976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000027 0.004867 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.157634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 2 3 3 4 16 17 18 5 6 8 19 9 20 8 9 10 21 22 11 12 13 23 14 24 15 25 15 26 27 1.5177 1.5035 1.5067 1.4935 1.0985 1.0976 1.0975 1.4174 1.4181 1.4092 1.0972 1.4075 1.0957 1.4218 1.4237 1.4911 1.0957 1.0958 1.4227 1.4227 1.411 1.096 1.411 1.096 1.4143 1.0959 1.4143 1.0958 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 3 4 1 1 2 2 17 2 2 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 7 7 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 3 3 3 3 3 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 15 15 15 4 16 4 16 16 17 18 17 18 18 5 6 6 8 19 19 9 20 20 9 10 10 7 21 21 7 22 22 11 12 12 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 116.9541 112.9478 122.0628 116.8686 115.7987 114.9107 115.0749 118.4125 119.6647 116.0782 120.0004 121.3731 118.6243 120.7169 119.7629 119.5155 120.5316 118.8778 120.5398 117.7178 121.189 121.0915 121.0986 119.2912 119.5905 121.3014 119.2596 119.3981 121.0663 120.8907 118.0431 121.0116 119.5449 119.4135 121.027 119.4948 119.4529 120.2938 119.7002 120.0028 120.2792 119.701 120.0174 119.3453 120.324 120.3308 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 16 16 1 1 3 3 16 16 2 2 6 6 2 2 5 5 4 4 19 19 4 4 20 20 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 10 10 23 23 10 10 24 24 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 17 18 17 18 5 6 5 6 5 6 8 19 8 19 9 20 9 20 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 11 12 11 12 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 -0.4866 151.5584 -153.7454 -1.7004 159.9658 -20.579 -130.5826 48.8726 22.9415 -157.6033 178.3839 -0.8321 -1.0861 179.6978 -178.6251 3.9505 0.8374 -176.587 0.507 -177.872 179.7249 1.3459 -0.0053 -177.6635 177.3761 -0.2822 0.329 178.7032 179.8528 -1.773 -0.5786 177.0764 179.8971 -2.4479 -33.1416 146.8639 146.3662 -33.6284 179.9447 -2.06 -0.0606 177.9347 179.9855 -1.8522 -0.0093 178.1531 0.0696 179.4271 -177.9283 1.4292 0.0706 179.502 -178.0925 1.3389 -0.0075 179.9438 -179.3631 0.5882 -0.0618 179.987 -179.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,8,9,5,6,3,10,7,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;;s5s7;s6s7;s7;s10;s10;s11;s12;s13s14;s2;s3;s3;s5;s6;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428231 0.000000 1.433366 1.495387 0.000000 2.482620 1.489959 2.580559 0.000000 3.593530 2.498837 3.178272 1.394947 0.000000 3.040843 2.499065 3.651111 1.394971 2.415970 0.000000 5.082155 4.279966 5.185028 2.790007 2.416118 2.415976 0.000000 4.769154 3.780489 4.495900 2.416046 1.394839 2.789593 1.394922 0.000000 4.367864 3.780711 4.841703 2.416159 2.789743 1.394861 1.394804 2.415859 0.000000 6.492644 5.726674 6.595514 4.236715 3.739602 3.739537 1.446708 2.461087 2.461048 0.000000 7.447280 6.537035 7.560858 5.080257 4.568952 4.567732 2.461192 3.316633 3.315099 1.394713 0.000000 7.105762 6.536323 7.194821 5.079445 4.567587 4.567648 2.460802 3.315365 3.315381 1.395001 2.415977 0.000000 8.781146 7.912046 8.893724 6.443595 5.885963 5.884235 3.739615 4.569236 4.567111 2.415865 1.394917 2.789651 0.000000 8.493393 7.911394 8.584618 6.442900 5.884794 5.884184 3.739340 4.568207 4.567365 2.416063 2.789809 1.394816 2.415974 0.000000 9.243832 8.516515 9.346920 7.026556 6.443892 6.442469 4.236549 5.080681 5.078892 2.789842 2.416175 2.416001 1.394948 1.394906 0.000000 2.143509 1.085761 2.205152 2.201228 3.089552 3.090101 4.863179 4.352723 4.353244 6.287374 6.913791 7.244559 8.308012 8.585167 9.054133 0.000000 2.154930 2.241450 1.082514 2.795302 3.052358 3.859391 4.998135 4.230879 4.845360 6.325495 7.405380 6.751756 8.674286 8.123304 8.989961 3.119332 0.000000 2.157461 2.221812 1.082729 3.496528 3.991464 4.617001 6.149578 5.359695 5.840469 7.564138 8.467289 8.206874 9.813854 9.589969 10.317472 2.490379 1.820753 0.000000 3.850475 2.718438 3.033496 2.162390 1.086873 3.405733 3.396164 2.147074 3.876550 4.606385 5.370952 5.370842 6.640997 6.640761 7.192405 3.188663 2.843251 3.628041 0.000000 2.876790 2.718200 3.867629 2.162067 3.405526 1.086901 3.396257 3.876436 2.147430 4.606683 5.369756 5.371107 6.638923 6.640063 7.190615 3.189328 4.246334 4.771340 4.311721 0.000000 5.668129 4.642711 5.195080 3.395066 2.145064 3.876944 2.165206 1.087457 3.407616 2.696473 3.388050 3.386921 4.459469 4.458447 4.907888 5.169019 4.813984 5.972384 2.454540 4.963820 0.000000 5.057194 4.643040 5.723524 3.395244 3.877177 2.145167 2.165205 3.407735 1.087541 2.696553 3.385532 3.387036 4.455723 4.456992 4.904693 5.169822 5.756775 6.729900 4.964019 2.455121 4.317139 0.000000 7.310316 6.279582 7.430206 4.907360 4.459360 4.457794 2.697064 3.388488 3.386658 2.165280 1.087562 3.407938 2.145165 3.877261 3.395231 6.491638 7.414567 8.264608 5.224106 5.222531 3.537990 3.535037 0.000000 6.675065 6.278075 6.749333 4.905665 4.456668 4.457449 2.696211 3.386071 3.386953 2.165430 3.407788 1.087475 3.877018 2.145007 3.395001 7.106890 6.199776 7.780831 5.223727 5.224838 3.535885 3.537441 4.317438 0.000000 9.575151 8.634336 9.692920 7.200818 6.649981 6.647775 4.613293 5.379440 5.376848 3.400160 2.154275 3.875746 1.086095 3.400116 2.154004 8.926108 9.539508 10.573544 7.365830 7.363051 5.232099 5.227486 2.466203 4.963103 0.000000 9.101703 8.633192 9.183806 7.199636 6.648084 6.647606 4.612838 5.377841 5.377148 3.400375 3.875911 2.154176 3.400165 1.086102 2.154030 9.380895 8.633660 10.201559 7.365404 7.364781 5.230531 5.229319 4.963354 2.466049 4.296960 0.000000 10.320432 9.602545 10.423512 8.112586 7.513547 7.511878 5.322579 6.141115 6.139083 3.875872 3.400376 3.400158 2.154225 2.154102 1.086030 10.134600 10.045605 11.394090 8.235138 8.232924 5.902777 5.899105 4.289435 4.289154 2.480866 2.480784 0.000000 2.3467522 0.2518154 0.2513523 -9.90796 -9.90505 -9.90297 -9.90256 -9.90216 -9.90204 -9.90198 -9.90113 -9.90076 -9.90059 -1.01235 -0.80301 -0.78064 -0.72147 -0.68389 -0.68014 -0.66931 -0.61029 -0.59138 -0.55260 -0.54924 -0.54702 -0.52063 -0.48387 -0.46792 -0.44252 -0.42325 -0.41734 -0.41022 -0.39951 -0.39330 -0.37917 -0.37655 -0.36822 -0.36032 -0.33037 -0.32742 -0.32366 -0.30931 -0.30336 -0.29193 -0.26577 -0.23471 -0.22799 -0.22438 -0.22300 -0.21844 -0.04648 -0.03778 -0.03271 -0.02621 0.05309 0.06425 0.08864 0.09465 0.10170 0.10483 0.11342 0.12871 0.13208 0.13905 0.14457 0.15318 0.15582 0.16122 0.18101 0.18498 0.19226 0.20381 0.21027 0.21244 0.21501 0.22328 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AuxInfo=1/0/N:15,13,14,11,12,8,9,5,6,3,10,7,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;;s5s7;s6s7;s7;s10;s10;s11;s12;s13s14;s2;s3;s3;s5;s6;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517735 0.000000 1.503517 1.506735 0.000000 2.566915 1.493516 2.624884 0.000000 3.848406 2.521196 3.766807 1.417372 0.000000 2.958750 2.539077 3.202121 1.418114 2.438405 0.000000 5.241036 4.360787 5.311286 2.867560 2.465176 2.467783 0.000000 5.005916 3.819709 4.963806 2.456640 1.409153 2.816824 1.421838 0.000000 4.356775 3.828668 4.549136 2.453568 2.812381 1.407478 1.423677 2.435466 0.000000 6.694736 5.851838 6.766502 4.358653 3.833881 3.834467 1.491095 2.537878 2.538250 0.000000 7.646755 6.699875 7.783642 5.238239 4.424991 4.954824 2.537111 3.041912 3.769594 1.422724 0.000000 7.378136 6.692427 7.380786 5.231826 4.951949 4.420797 2.534900 3.769063 3.039793 1.422708 2.439562 0.000000 9.003129 8.090857 9.131086 6.618105 5.822726 6.234067 3.834660 4.427195 4.954912 2.466538 1.411049 2.818958 0.000000 8.775806 8.084742 8.790029 6.613089 6.233157 5.818202 3.833308 4.955761 4.424525 2.466708 2.819276 1.411043 2.441574 0.000000 9.512670 8.709276 9.585471 7.216137 6.607186 6.605083 4.348587 5.229134 5.227150 2.857493 2.450470 2.450279 1.414335 1.414329 0.000000 2.193266 1.098534 2.230056 2.205775 2.726340 3.464400 4.936581 4.124002 4.641517 6.404526 7.070752 7.391139 8.480310 8.749535 9.238848 0.000000 2.203533 2.246965 1.097621 2.837782 4.015691 3.013601 5.121901 5.002574 4.240902 6.493885 7.642215 6.914737 8.924177 8.309336 9.225848 3.157092 0.000000 2.205351 2.260854 1.097459 3.565829 4.539529 4.284620 6.300895 5.817148 5.619474 7.760410 8.730067 8.403507 10.089282 9.808018 10.581454 2.546669 1.862326 0.000000 4.188616 2.730224 4.000551 2.181002 1.097200 3.435828 3.453003 2.170941 3.909551 4.707580 5.089060 5.892420 6.461640 7.112417 7.363545 2.503008 4.443932 4.548900 0.000000 2.573407 2.744106 3.000226 2.170823 3.427688 1.095712 3.460495 3.911754 2.179190 4.715771 5.895502 5.101463 7.115561 6.472184 7.370146 3.775590 2.702698 4.086013 4.337084 0.000000 5.969505 4.687023 5.863916 3.442403 2.167305 3.912268 2.181948 1.095737 3.433429 2.754281 2.775200 4.060264 4.067055 5.033550 5.043860 4.812472 5.946714 6.630590 2.485888 5.007337 0.000000 4.976024 4.702825 5.245826 3.440037 3.907469 2.165534 2.181590 3.431572 1.095829 2.750940 4.052483 2.773980 5.024136 4.062550 5.036010 5.588338 4.803042 6.336842 5.004611 2.499890 4.345249 0.000000 7.459721 6.431440 7.654312 5.050523 4.063593 5.028561 2.751996 2.774828 4.055617 2.182433 1.095958 3.436009 2.170515 3.914805 3.438472 6.642179 7.666089 8.543041 4.556773 6.026284 2.294009 4.546827 0.000000 6.969678 6.416200 6.901887 5.037620 5.022119 4.055176 2.747429 4.053508 2.770386 2.181870 3.435716 1.095951 3.914556 2.170931 3.438637 7.233947 6.308927 7.929968 6.026471 4.572586 4.555223 2.297542 4.347185 0.000000 9.776565 8.814760 9.940795 7.375923 6.464158 7.113045 4.709240 5.093941 5.894200 3.454594 2.173526 3.914759 1.095851 3.436807 2.179739 9.101013 9.810162 10.868155 6.979882 8.025289 4.563517 6.025144 2.492352 5.010399 0.000000 9.403325 8.804482 9.376588 7.367714 7.110936 6.457318 4.707127 5.894840 5.090220 3.454704 3.915074 2.173519 3.436901 1.095838 2.179880 9.543205 8.794902 10.397962 8.024648 6.992031 6.036101 4.560121 5.010636 2.492991 4.346046 0.000000 10.598682 9.804850 10.671749 8.311719 7.686879 7.684237 5.444171 6.299949 6.297579 3.953077 3.444071 3.443979 2.182962 2.183029 1.095584 10.328931 10.291450 11.667808 8.416968 8.423152 6.051231 6.042694 4.342846 4.343271 2.515476 2.515814 0.000000 2.2983068 0.2477649 0.2305603 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5892 LenP2D= 19968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.05D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.823296458468 -614.901502787861 -0.078206329393 -615.006890396272 -0.105387608412 -615.011595638813 -0.004705242541 -615.019505460095 -0.007909821281 -615.019643776138 -0.000138316043 -615.019678215511 -0.000034439373 -615.019681182286 -0.000002966776 -615.019675987742 0.000005194544 -615.019676286807 -0.000000299065 -615.019676228858 0.000000057948 -615.019676435924 -0.000000207066 -615.019676440391 -0.000000004467 -615.019676440932 -0.000000000541 -615.019676440989 -0.000000000057 -615.019676440985 0.000000000004 -615.019676441 16 6.129405166541e+02 -3.159345486794e+03 1.067179507912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24102612e-01 -2.77299221e-01 7.12823334e-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 25 26 27 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022806122 0.020387362 -0.058398452 -0.021665269 -0.014201391 0.026853930 0.001633965 -0.001713778 0.032686775 0.015328930 -0.002846276 -0.000293854 0.000237160 -0.000812255 0.009248189 0.000789654 -0.001784585 -0.010834511 0.006390950 -0.000445253 0.000481474 0.003137768 -0.000346634 0.011955838 0.004109438 -0.000876485 -0.011696741 -0.007315104 0.000838415 -0.000038732 -0.004012898 -0.012621446 0.000493320 -0.001995783 0.012942534 -0.000444165 -0.006744193 -0.008772138 0.000304446 -0.005304747 0.009689466 -0.000373466 -0.013686238 0.000991775 -0.000058777 0.004496679 -0.009416602 -0.003919899 -0.006336631 0.008261097 0.001668228 0.011579344 -0.001301536 0.001586234 0.004865105 0.000206745 0.004692115 0.005122974 0.000529208 -0.003808703 -0.005284933 0.000662844 0.003169539 -0.005115266 0.000395975 -0.003172951 0.005002695 -0.003709256 0.000145096 0.005570719 0.002944850 -0.000128267 -0.003814323 -0.005581960 0.000188959 -0.002918486 0.006069588 -0.000249955 -0.006877632 0.000509734 -0.000055671 0.058398452 0.010656665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.043397493283 -615.043672263200 -0.000274769917 -615.043667165782 0.000005097419 -615.043675209702 -0.000008043920 -615.043677981588 -0.000002771886 -615.043677801882 0.000000179706 -615.043678216847 -0.000000414966 -615.043678225554 -0.000000008707 -615.043678249560 -0.000000024006 -615.043678249784 -0.000000000224 -615.043678249805 -0.000000000021 -615.043678249796 0.000000000009 -615.043678250 12 6.118707714315e+02 -3.126861431183e+03 1.051545444007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777131 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13276 0.85892 0.97906 0.96586 1.21456 1.09711 0.98853 0.41764 0.33017 0.31781 1.17440 0.81398 0.75800 0.60133 0.88565 0.92269 0.76615 0.05322 0.11862 0.12181 1.17441 0.81420 0.76480 0.61044 0.94548 0.87817 0.76771 0.17757 0.11478 0.10929 1.17438 0.81400 0.75907 0.39636 0.89482 0.82022 0.88312 -0.15097 0.07226 -0.13041 1.17438 0.81402 0.74898 0.56382 0.92275 0.81260 0.87899 0.10885 0.22993 0.16790 1.17437 0.81400 0.74912 0.57821 0.92938 0.79911 0.88762 0.08624 0.21356 0.15350 1.17437 0.81387 0.75503 0.45362 0.90766 0.81392 0.87561 -0.11794 0.11357 -0.14127 1.17438 0.81399 0.74941 0.56940 0.92528 0.80561 0.88320 0.10218 0.21670 0.16011 1.17438 0.81398 0.74980 0.56877 0.92374 0.80363 0.88611 0.07038 0.23074 0.17425 1.17437 0.81387 0.75510 0.44906 0.90603 0.89619 0.79498 -0.12170 -0.18330 0.17398 1.17438 0.81401 0.75132 0.55869 0.92112 0.90606 0.78451 0.06439 0.18020 0.24105 1.17438 0.81401 0.75135 0.55895 0.92649 0.90166 0.78356 0.08893 0.15958 0.23674 1.17442 0.81413 0.75486 0.52681 0.92229 0.90149 0.78004 0.03928 0.10220 0.21952 1.17442 0.81413 0.75483 0.52691 0.91795 0.90508 0.78083 0.00531 0.12938 0.22643 1.17442 0.81417 0.75569 0.53083 0.93812 0.88348 0.77985 0.14640 0.01422 0.20425 0.51648 0.24786 0.51332 0.25685 0.51382 0.26006 0.51567 0.25408 0.51189 0.22651 0.51650 0.24438 0.51629 0.24353 0.51679 0.24521 0.51680 0.24436 0.51613 0.25801 0.51612 0.25798 0.51582 0.25413 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 25 26 27 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.302428 -0.215849 -0.356844 0.467156 -0.422212 -0.385103 0.351568 -0.400255 -0.395781 0.341412 -0.395732 -0.395641 -0.235017 -0.235265 -0.241412 0.235662 0.229836 0.226118 0.230248 0.261602 0.239115 0.240179 0.238008 0.238835 0.225856 0.225896 0.230048 0.00000 -3.36320045e-01 2.91941624e-01 8.09190203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8548 0.7420 2.0568 2.3477 -81.2793 -82.2864 -88.7091 3.8815 10.7589 -8.1069 2.8123 1.8052 -4.6175 3.8815 10.7589 -8.1069 -57.1232 12.3186 -5.6242 -4.5528 24.0162 51.9859 2.6783 0.7767 -1.1067 2.4129 -4994.3450 -430.5121 -365.3074 153.7678 285.9713 43.3992 88.4127 4.5313 93.1984 -883.7174 -1024.0539 -123.6135 -40.1891 9.0156 11.8434 0 -615.0436782 5.408E-9 5.487E-5 2.0908999,1.3421204,-3.4330204,2.8857967,7.9989556,-6.0272781 C01 [X(C14H12O1)] -0.33632 0.2919416 0.8091902 @ -0.000147620 -0.000123439 0.000078283 0.000261346 0.000095953 -0.000235404 0.000039001 0.000116694 0.000122483 0.000011360 -0.000018834 0.000045059 -0.000051762 0.000007238 -0.000024491 -0.000028663 0.000013881 0.000012200 0.000060532 0.000019135 0.000007230 0.000011081 -0.000047420 0.000017467 0.000010561 -0.000005157 -0.000023184 -0.000067133 -0.000010921 -0.000015784 0.000024026 -0.000018022 0.000027735 0.000007541 0.000024318 -0.000010213 -0.000010522 0.000017842 -0.000005184 -0.000013162 -0.000011824 -0.000002454 -0.000002387 -0.000002485 -0.000007666 -0.000073909 -0.000033666 0.000035658 -0.000051323 -0.000018087 -0.000014028 -0.000009851 -0.000028357 -0.000003877 0.000023325 0.000004825 0.000009169 0.000006835 0.000008144 -0.000020849 -0.000025509 0.000005311 -0.000004082 -0.000010320 0.000011226 0.000001570 0.000019539 -0.000006064 0.000003290 0.000018150 -0.000000157 0.000002762 0.000001863 -0.000011062 0.000002203 0.000000765 0.000008754 -0.000000827 -0.000003764 0.000002172 0.000002935 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,8,9,5,6,3,10,7,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;;s5s7;s6s7;s7;s10;s10;s11;s12;s13s14;s2;s3;s3;s5;s6;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000147632 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,9,5,6,3,10,7,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;;s5s7;s6s7;s7;s10;s10;s11;s12;s13s14;s2;s3;s3;s5;s6;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13026.inp" -scrdir="/scratch/" chk=000147632-Freq.chk nprocshared=8 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 000147632 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000322 0.000062 0.018057 0.005943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.616540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.4015417603 174 408 174 52 52 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 27 27 27 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 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,8,9,5,6,3,10,7,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;;s5s7;s6s7;s7;s10;s10;s11;s12;s13s14;s2;s3;s3;s5;s6;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517735 0.000000 1.503517 1.506735 0.000000 2.566915 1.493517 2.624884 0.000000 3.848406 2.521196 3.766808 1.417371 0.000000 2.958749 2.539077 3.202121 1.418114 2.438405 0.000000 5.241035 4.360787 5.311286 2.867560 2.465175 2.467782 0.000000 5.005916 3.819709 4.963807 2.456640 1.409153 2.816824 1.421837 0.000000 4.356775 3.828668 4.549136 2.453567 2.812381 1.407477 1.423677 2.435465 0.000000 6.694736 5.851838 6.766503 4.358652 3.833881 3.834467 1.491096 2.537878 2.538250 0.000000 7.646755 6.699875 7.783642 5.238239 4.424991 4.954823 2.537112 3.041912 3.769594 1.422724 0.000000 7.378136 6.692427 7.380787 5.231826 4.951949 4.420797 2.534900 3.769063 3.039793 1.422708 2.439562 0.000000 9.003129 8.090857 9.131086 6.618105 5.822726 6.234067 3.834660 4.427195 4.954912 2.466538 1.411050 2.818957 0.000000 8.775806 8.084742 8.790030 6.613089 6.233157 5.818202 3.833309 4.955761 4.424526 2.466708 2.819276 1.411043 2.441573 0.000000 9.512670 8.709276 9.585471 7.216136 6.607186 6.605082 4.348587 5.229133 5.227150 2.857493 2.450469 2.450279 1.414334 1.414329 0.000000 2.193266 1.098534 2.230056 2.205776 2.726340 3.464400 4.936581 4.124002 4.641517 6.404526 7.070753 7.391139 8.480310 8.749535 9.238848 0.000000 2.203533 2.246965 1.097621 2.837782 4.015691 3.013601 5.121900 5.002574 4.240902 6.493885 7.642215 6.914737 8.924177 8.309336 9.225847 3.157092 0.000000 2.205351 2.260854 1.097459 3.565829 4.539529 4.284621 6.300895 5.817149 5.619474 7.760411 8.730068 8.403508 10.089283 9.808019 10.581454 2.546669 1.862326 0.000000 4.188616 2.730224 4.000551 2.181002 1.097200 3.435828 3.453002 2.170942 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3.438637 7.233948 6.308927 7.929968 6.026471 4.572587 4.555224 2.297543 4.347185 0.000000 9.776564 8.814759 9.940795 7.375922 6.464157 7.113044 4.709240 5.093940 5.894199 3.454593 2.173525 3.914758 1.095850 3.436807 2.179739 9.101012 9.810161 10.868155 6.979882 8.025289 4.563517 6.025144 2.492351 5.010399 0.000000 9.403325 8.804483 9.376589 7.367714 7.110936 6.457319 4.707127 5.894841 5.090221 3.454704 3.915074 2.173519 3.436901 1.095838 2.179880 9.543206 8.794902 10.397963 8.024648 6.992031 6.036102 4.560121 5.010636 2.492991 4.346046 0.000000 10.598681 9.804850 10.671750 8.311719 7.686879 7.684237 5.444172 6.299948 6.297579 3.953077 3.444071 3.443979 2.182962 2.183029 1.095585 10.328932 10.291450 11.667809 8.416968 8.423152 6.051231 6.042695 4.342846 4.343271 2.515476 2.515815 0.000000 C14H12O 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 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,8,9,5,6,3,10,7,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s4;;s5s7;s6s7;s7;s10;s10;s11;s12;s13s14;s2;s3;s3;s5;s6;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2983069 0.2477649 0.2305603 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= 6555 NPrTT= 33762 LenC2= 5892 LenP2D= 19968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.05D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.868060907519 -614.934127273366 -0.066066365848 -615.020914564560 -0.086787291193 -614.846541184319 0.174373380240 -615.023062787559 -0.176521603240 -615.043568950891 -0.020506163332 -615.043623869221 -0.000054918330 -615.043632389069 -0.000008519848 -615.043694738683 -0.000062349614 -615.043693680058 0.000001058625 -615.043695058675 -0.000001378617 -615.043695065815 -0.000000007140 -615.043695073456 -0.000000007641 -615.043695074068 -0.000000000612 -615.043695074088 -0.000000000020 -615.043695074100 -0.000000000013 -615.043695074 16 6.118706544532e+02 -3.126861166483e+03 1.051545275195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595606. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 5.80D+02 1.91D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 8.73D+01 2.18D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 4.08D-01 7.11D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 2.12D-04 1.35D-03. 62 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 5.12D-08 2.98D-05. 5 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 5.09D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.19D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.913 -0.027 141.043 -4.023 -2.104 75.816 444.965 3.301 306.690 -0.463 0.684 130.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT944.900S 2017-07-23T20:00:53.000+02:00 -18.77713 -9.96351 -9.95344 -9.92224 -9.92125 -9.92033 -9.91318 -9.91058 -9.90945 -9.90938 -9.90935 -9.90878 -9.90824 -9.90792 -9.90783 -0.96517 -0.79312 -0.77346 -0.71622 -0.68296 -0.67495 -0.66829 -0.61634 -0.58702 -0.56437 -0.54633 -0.53623 -0.51708 -0.48084 -0.46054 -0.44120 -0.42639 -0.41382 -0.39866 -0.39462 -0.39051 -0.38068 -0.37260 -0.36140 -0.34272 -0.34055 -0.32724 -0.32216 -0.31115 -0.30198 -0.29570 -0.28888 -0.24597 -0.23250 -0.22885 -0.21922 -0.20118 -0.06801 -0.04524 -0.03838 -0.01823 0.02813 0.04850 0.08776 0.08947 0.09416 0.09589 0.10946 0.11360 0.12938 0.13006 0.13944 0.14060 0.15146 0.16816 0.17323 0.18413 0.19549 0.19727 0.20815 0.21451 0.21592 0.21932 0.23036 0.25903 0.26307 0.27499 0.27810 0.28545 0.29819 0.30224 0.31079 0.31499 0.32741 0.33129 0.33676 0.34060 0.34919 0.36101 0.36444 0.36961 0.37556 0.37742 0.38280 0.38884 0.39308 0.39872 0.40378 0.41152 0.42152 0.42525 0.43265 0.43991 0.45210 0.46524 0.46822 0.47567 0.48179 0.49354 0.50639 0.53621 0.55317 0.57266 0.60183 0.61494 0.62139 0.63017 0.63679 0.65838 0.66428 0.68027 0.69994 0.71481 0.76391 0.77107 0.81221 0.82296 0.84732 0.89349 0.90873 0.92213 0.93067 0.94375 0.96491 0.98312 0.99393 1.02176 1.03411 1.04749 1.06229 1.11651 1.12733 1.15703 1.16416 1.19405 1.20400 1.22482 1.25606 1.31142 1.32354 1.37414 1.46534 1.48181 1.61050 22.26404 22.42027 22.48835 22.53737 22.55230 22.57313 22.57990 22.62199 22.65556 22.67656 22.70768 22.72891 22.76950 22.79147 41.48427 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 25 26 27 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.302404 -0.215855 -0.356823 0.466979 -0.422263 -0.384899 0.351575 -0.400150 -0.395925 0.341372 -0.395669 -0.395668 -0.234984 -0.235307 -0.241430 0.235655 0.229831 0.226110 0.230267 0.261574 0.239114 0.240226 0.238010 0.238841 0.225841 0.225916 0.230065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.302404 0.019801 0.099118 0.466979 -0.191996 -0.123325 0.351575 -0.161036 -0.155699 0.341372 -0.157659 -0.156827 -0.009143 -0.009391 -0.011365 0.00000 3.43810601e-01 2.98768204e-01 8.03553849e-01 2.60912703e+02 -2.74794962e-02 1.41043333e+02 -4.02338074e+00 -2.10445331e+00 7.58161599e+01 -6.0749 -0.0009 -0.0006 -0.0004 7.3199 10.3148 39.7310 61.9652 76.3820 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 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|A|A|A|A|A|A|A|A|A 39.7266 61.9616 76.3739 92.4489 149.4397 175.1191 260.7525 265.0857 352.2332 404.0831 408.3337 418.8962 443.0331 508.4073 564.7146 578.1276 614.0235 634.3932 690.6038 701.4751 730.6542 738.5875 767.6870 772.5705 825.8082 842.2443 849.3816 855.0738 919.0464 952.9385 968.9402 973.5667 977.8125 988.9213 993.9571 995.7958 1017.5739 1019.0160 1040.7664 1084.5719 1094.1773 1104.0862 1122.3240 1173.6747 1186.3033 1190.3692 1202.0314 1242.0205 1290.0720 1303.9329 1314.4598 1346.3071 1374.2585 1386.3735 1416.2312 1439.3680 1470.5710 1478.5187 1520.3424 1567.9808 1588.8474 1613.0079 1624.7750 3056.9868 3090.9350 3117.4078 3122.7721 3126.9069 3131.6289 3140.2158 3145.1920 3149.2970 3154.9251 3165.3248 3166.8744 4.9604 3.7045 3.6938 4.9029 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