Gaussian 09 GINC-KIMIK2119 CBGUSER 000006201 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:11,10,8,7,9,5,4,12,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20O1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5s6;s7;s8s10;s1s6;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2073.inp" -scrdir="/scratch/" chk=000006201.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 000006201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 3 4 7 5 8 6 13 9 14 9 12 10 15 11 16 17 11 18 19 20 1.2341 1.4152 1.4045 1.4044 1.4044 1.4043 1.3953 1.0889 1.3952 1.088 1.3917 1.4542 1.3951 1.088 1.3952 1.088 1.0869 1.3917 1.0862 1.0862 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 9 4 4 9 2 2 10 3 3 11 5 5 6 7 7 11 8 8 10 1 1 6 2 2 2 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 4 7 7 5 8 8 6 13 13 9 14 14 9 12 12 10 15 15 11 16 16 6 17 17 11 18 18 10 19 19 6 20 20 119.2653 119.2774 121.4573 119.2831 119.272 121.4449 120.6857 119.6495 119.6648 120.6837 120.5163 118.8 120.0402 120.0019 119.9579 120.6788 120.5478 118.7734 120.6855 120.5349 118.7796 120.042 118.6554 121.3027 120.0485 119.9438 120.0076 120.0379 119.9524 120.0097 123.0961 120.2118 116.6921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 13 13 3 3 14 14 4 4 12 12 4 4 9 9 2 2 15 15 3 3 16 16 7 7 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 5 8 5 8 6 13 6 13 10 15 10 15 9 14 9 14 11 16 11 16 9 12 9 12 6 17 6 17 5 17 5 17 1 20 1 20 11 18 11 18 10 19 10 19 8 19 8 19 -0.0094 -179.9906 179.986 0.0047 -0.0144 179.9939 179.9904 -0.0013 0.0094 -179.9941 -179.9954 0.0011 0.0143 -179.9879 179.9951 -0.007 -0.0189 179.9942 -179.9998 0.0134 0.0335 179.9637 -179.9748 -0.0446 0.0047 -179.9931 -179.9932 0.009 -0.0285 179.9692 -179.9587 0.039 -179.9554 0.0429 -0.0252 179.9732 -0.0095 179.9966 179.994 0.0001 0.019 -179.9918 -179.9939 -0.0047 -0.0047 -179.9939 179.9892 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3713 LenP2D= 13433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.60D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01371 0.01375 0.01919 0.01981 0.01996 0.02001 0.02085 0.02088 0.02091 0.02093 0.02093 0.02096 0.02163 0.02166 0.02169 0.02177 0.02181 0.11205 0.16000 0.16000 0.16000 0.16000 0.16006 0.16024 0.16408 0.22001 0.22284 0.22374 0.22909 0.23559 0.24337 0.24689 0.25066 0.33373 0.34958 0.35031 0.35040 0.35042 0.35196 0.35256 0.35296 0.37352 0.38493 0.41264 0.41622 0.41948 0.43718 0.45158 0.45685 0.45791 0.45874 0.46688 0.50285 0.88793 RFO step: Lambda=-6.62128543D-07. 1 2 3 0.00086503 0.00000171 0.00000000 0.00000184 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.38310 2.74378 2.70275 2.71131 2.71858 2.70601 2.65232 2.07614 2.62730 2.07206 2.71812 2.80152 2.63925 2.07228 2.64202 2.07188 2.06941 2.70500 2.06972 2.07020 2.11772 2.07270 2.07918 2.13131 2.07800 2.07449 2.13069 2.11191 2.08076 2.09052 2.11208 2.07090 2.10021 2.09582 2.08274 2.10463 2.10611 2.07621 2.10087 2.10729 2.07584 2.10005 2.09586 2.12814 2.05919 2.09762 2.09844 2.08713 2.10169 2.09569 2.08581 2.17717 2.10576 2.00025 0.00001 -3.14158 3.14159 0.00001 -0.00002 3.14159 3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00002 -0.00001 3.14159 3.14159 0.00000 0.00003 -3.14154 -3.14158 0.00003 0.00002 3.14158 -3.14157 -0.00001 -0.00003 -3.14159 3.14155 -0.00002 -3.14098 -0.00057 0.00064 3.14104 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00013 -0.00027 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00003 0.00003 -0.00003 0.00008 -0.00016 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00008 0.00004 0.00006 -0.00010 0.00009 0.00008 -0.00017 -0.00006 0.00003 0.00002 -0.00008 0.00002 0.00006 0.00002 0.00016 -0.00018 -0.00006 0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00005 -0.00004 -0.00008 -0.00003 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00015 0.00000 0.00005 0.00007 0.00001 -0.00009 0.00000 -0.00019 0.00001 0.00017 -0.00009 -0.00013 0.00000 -0.00013 0.00001 -0.00001 0.00008 -0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00006 -0.00001 -0.00007 0.00008 0.00001 -0.00030 0.00029 0.00003 0.00008 -0.00010 0.00001 -0.00024 0.00023 0.00001 -0.00020 0.00020 -0.00006 0.00052 -0.00046 -0.00002 0.00020 -0.00018 -0.00001 0.00017 -0.00017 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00061 0.00006 0.00003 0.00011 0.00009 0.00000 -0.00007 0.00011 -0.00008 0.00019 -0.00041 0.00009 -0.00004 0.00013 -0.00006 0.00000 0.00014 -0.00005 -0.00006 -0.00021 0.00014 0.00020 -0.00034 0.00034 0.00027 -0.00061 -0.00028 0.00019 0.00009 -0.00035 0.00015 0.00020 0.00016 0.00057 -0.00073 -0.00030 0.00032 -0.00002 -0.00031 0.00037 -0.00006 -0.00001 0.00002 -0.00001 0.00013 0.00015 -0.00028 0.00001 0.00025 -0.00026 -0.00040 -0.00017 0.00058 -0.00003 -0.00004 0.00000 -0.00001 0.00008 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00001 0.00003 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00011 -0.00018 -0.00004 -0.00011 -0.00004 0.00007 -0.00006 0.00005 0.00009 -0.00001 0.00015 0.00005 -0.00331 0.00321 -0.00337 0.00314 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00075 0.00006 0.00008 0.00018 0.00010 -0.00009 -0.00007 -0.00008 -0.00006 0.00036 -0.00051 -0.00005 -0.00004 0.00000 -0.00006 -0.00001 0.00022 -0.00007 -0.00008 -0.00026 0.00012 0.00019 -0.00031 0.00039 0.00028 -0.00067 -0.00029 0.00011 0.00017 -0.00034 -0.00016 0.00050 0.00019 0.00065 -0.00084 -0.00029 0.00007 0.00021 -0.00030 0.00017 0.00014 -0.00006 0.00054 -0.00048 0.00011 0.00035 -0.00046 0.00000 0.00042 -0.00042 -0.00040 -0.00026 0.00065 -0.00003 -0.00004 0.00000 -0.00001 0.00008 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00003 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00011 -0.00017 -0.00004 -0.00010 -0.00003 0.00007 -0.00005 0.00005 0.00008 -0.00002 0.00015 0.00005 -0.00327 0.00317 -0.00333 0.00310 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 2.38301 2.74303 2.70282 2.71139 2.71876 2.70612 2.65223 2.07607 2.62722 2.07199 2.71848 2.80101 2.63921 2.07224 2.64202 2.07182 2.06940 2.70522 2.06964 2.07012 2.11746 2.07281 2.07937 2.13100 2.07839 2.07477 2.13002 2.11162 2.08087 2.09069 2.11174 2.07074 2.10071 2.09601 2.08339 2.10379 2.10582 2.07628 2.10108 2.10699 2.07601 2.10018 2.09580 2.12868 2.05871 2.09773 2.09879 2.08666 2.10169 2.09611 2.08538 2.17677 2.10550 2.00090 -0.00002 3.14157 -3.14159 0.00000 0.00006 -3.14158 -3.14155 -0.00001 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14158 -3.14159 0.00002 0.00000 3.14159 -3.14159 0.00000 -0.00008 3.14147 3.14156 -0.00007 -0.00002 -3.14154 3.14156 0.00004 0.00006 3.14158 -3.14149 0.00003 3.13894 0.00260 -0.00270 -3.13904 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000057 0.003692 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.734944e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 3 4 7 5 8 6 13 9 14 9 12 10 15 11 16 17 11 18 19 20 1.2611 1.4519 1.4302 1.4348 1.4386 1.432 1.4035 1.0986 1.3903 1.0965 1.4384 1.4825 1.3966 1.0966 1.3981 1.0964 1.0951 1.4314 1.0952 1.0955 1.1206 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 4 2 2 5 2 2 6 3 3 9 4 4 9 2 2 10 3 3 11 5 5 6 7 7 11 8 8 10 1 1 6 2 2 2 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 4 7 7 5 8 8 6 13 13 9 14 14 9 12 12 10 15 15 11 16 16 6 17 17 11 18 18 10 19 19 6 20 20 118.7569 119.128 122.1151 119.0609 118.8594 122.0797 121.0033 119.2188 119.7779 121.0131 118.6539 120.333 120.0817 119.332 120.5863 120.6713 118.9578 120.3709 120.7391 118.9371 120.3238 120.0841 121.9332 117.9827 120.1845 120.232 119.5835 120.4177 120.0743 119.508 124.7429 120.6513 114.6058 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 13 13 3 3 14 14 4 4 12 12 4 4 9 9 2 2 15 15 3 3 16 16 7 7 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 5 8 5 8 6 13 6 13 10 15 10 15 9 14 9 14 11 16 11 16 9 12 9 12 6 17 6 17 5 17 5 17 1 20 1 20 11 18 11 18 10 19 10 19 8 19 8 0.0004 180.0008 -180.0001 0.0003 -0.001 -180.0 -180.0006 0.0005 0.0002 179.9997 -180.0003 -0.0008 -0.0004 -180.0007 -180.0008 -0.0011 -0.0008 179.9998 -180.0004 0.0002 0.0016 180.0027 180.0006 0.0017 0.001 -180.0009 180.0013 -0.0006 -0.0016 180.0002 -180.0027 -0.0009 180.0353 -0.0327 0.0364 -180.0316 -0.0003 179.9999 -179.9997 0.0004 0.0008 180.0004 180.0002 -0.0002 -0.0003 -179.9998 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,10,8,7,9,5,4,12,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20O1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5s6;s7;s8s10;s1s6;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.795567 0.000000 5.043573 1.415208 0.000000 3.607295 1.404503 2.432858 0.000000 4.221857 2.432998 1.404409 2.788738 0.000000 2.365923 2.433058 2.808621 1.395323 2.414074 0.000000 6.041599 1.404425 2.432941 2.450267 3.712229 3.724225 0.000000 6.427197 2.432809 1.404350 3.712058 2.449971 4.212901 2.788690 0.000000 2.828307 2.808800 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13251 0.85918 0.97714 0.85181 1.18096 1.26119 0.93588 0.28727 0.36312 0.34504 1.17427 0.81377 0.75970 0.37667 0.94065 0.93049 0.78259 -0.09104 -0.28270 0.20027 1.17429 0.81377 0.76251 0.38225 0.94528 0.93042 0.77085 -0.08220 -0.29957 0.19731 1.17435 0.81385 0.75236 0.58785 0.93541 0.95131 0.73832 0.16071 0.22433 0.24177 1.17435 0.81396 0.75312 0.55016 0.92989 0.94648 0.75331 0.06962 0.17896 0.24550 1.17430 0.81391 0.76041 0.37366 0.92796 0.93426 0.78642 -0.14992 -0.27331 0.22461 1.17435 0.81399 0.75455 0.54036 0.92916 0.94586 0.75395 0.07162 0.19073 0.24147 1.17435 0.81399 0.75389 0.53882 0.92439 0.94838 0.75832 0.05575 0.20213 0.24298 1.17434 0.81397 0.75198 0.56454 0.95405 0.93684 0.74128 0.15355 0.10625 0.21744 1.17437 0.81411 0.75582 0.51479 0.94119 0.93253 0.75528 0.08979 0.02746 0.23998 1.17438 0.81410 0.75705 0.51772 0.94997 0.92720 0.74772 0.13389 -0.02005 0.23750 1.17455 0.81389 0.79514 0.47406 0.90058 0.95526 0.66974 0.09845 0.17747 0.17247 0.51801 0.23261 0.51898 0.23445 0.51953 0.23519 0.51919 0.23322 0.51384 0.20688 0.51975 0.24124 0.51980 0.24113 0.52029 0.30462 4.2716 -0.8723 0.0003 4.3598 -79.6260 -57.5692 -73.1353 3.1089 -0.0053 -0.0002 -9.5158 12.5410 -3.0251 3.1089 -0.0053 -0.0002 123.4836 1.8054 0.0017 -1.3352 -9.6316 0.0191 -9.2102 -0.0170 -0.0036 0.0002 -2565.8623 -496.2942 -79.0475 23.3643 -0.1220 -1.4462 -0.0020 0.0052 0.0019 -414.5098 -408.8477 -119.9871 0.0001 -0.0034 0.8785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,10,8,7,9,5,4,12,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20O1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5s6;s7;s8s10;s1s6;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.893418 0.000000 5.161563 1.451946 0.000000 3.667668 1.430236 2.480287 0.000000 4.327493 2.491378 1.438612 2.838816 0.000000 2.432907 2.466475 2.852563 1.403548 2.450858 0.000000 6.162527 1.434765 2.488925 2.507181 3.797591 3.788225 0.000000 6.575907 2.483081 1.431960 3.782254 2.511629 4.284278 2.841488 0.000000 2.940023 2.861264 2.462440 2.462244 1.390307 1.438367 4.295708 3.779328 0.000000 7.352514 2.460387 2.854745 3.778184 4.293066 4.926808 1.396633 2.455632 5.132765 0.000000 7.529551 2.848227 2.460033 4.278132 3.785639 5.126069 2.451504 1.398096 4.922460 1.431423 0.000000 1.261084 3.815591 4.335051 2.491254 3.807448 1.482498 4.998140 5.766694 2.537076 6.248614 6.572425 0.000000 3.957440 2.187846 3.476086 1.098647 3.937429 2.169934 2.741303 4.666650 3.458581 4.131403 4.923554 2.696784 0.000000 5.014629 3.479372 2.187391 3.935273 1.096484 3.450075 4.672553 2.736453 2.162175 4.927680 4.128401 4.696741 5.033899 0.000000 6.342463 2.187379 3.479256 2.737659 4.675100 4.135437 1.096602 3.938087 4.935477 2.168366 3.449708 5.106620 2.512774 5.627824 0.000000 7.043172 3.474310 2.184457 4.660806 2.738808 4.922025 3.937877 1.096390 4.123178 3.452365 2.169005 6.385627 5.621772 2.505326 5.034477 0.000000 2.621167 3.955611 3.467536 3.436847 2.177787 2.178584 5.390272 4.685256 1.095084 6.209079 5.912580 2.724135 4.339215 2.523339 6.007273 4.851725 0.000000 8.308937 3.454880 3.949894 4.669315 5.388289 5.905550 2.165762 3.440912 6.204394 1.095247 2.190096 7.160390 4.840012 6.004630 2.502529 4.348657 7.286970 0.000000 8.583363 3.943661 3.453136 5.373625 4.674010 6.196656 3.437230 2.165605 5.898475 2.189484 1.095500 7.652875 6.001489 4.833250 4.346881 2.500628 6.841295 2.511722 0.000000 2.070542 4.073748 4.905793 2.644596 4.649175 2.199350 5.017559 6.307522 3.504619 6.366453 6.919184 1.120647 2.369090 5.623218 4.881361 7.053412 3.825923 7.164920 8.014475 0.000000 2.7472744 0.5655215 0.4689823 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3704 LenP2D= 13344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.89D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -498.354885405268 -498.410158651137 -0.055273245869 -498.455224117975 -0.045065466838 -498.175243928728 0.279980189247 -498.504952482875 -0.329708554147 -498.526589556271 -0.021637073396 -498.526904062151 -0.000314505880 -498.526937414142 -0.000033351992 -498.526945559943 -0.000008145801 -498.527022180961 -0.000076621017 -498.527022077595 0.000000103366 -498.527022297831 -0.000000220236 -498.527022317972 -0.000000020141 -498.527022331830 -0.000000013858 -498.527022332475 -0.000000000645 -498.527022332483 -0.000000000008 -498.527022332483 0.000000000000 -498.527022332 17 4.967965123947e+02 -2.374314308948e+03 7.719129586683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68059024e+00 -3.43196050e-01 1.09008735e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.036377205 0.021800137 -0.000018597 -0.003081793 -0.012916723 -0.000002080 0.005266419 0.011989555 -0.000026446 -0.012891273 -0.006246809 0.000044409 -0.024942498 0.009683656 0.000013994 0.003834375 -0.024724787 -0.000083164 0.019557697 -0.012735986 0.000004976 0.020854867 0.005931612 0.000027664 0.015493595 0.038357615 0.000020663 -0.004692917 -0.025857648 -0.000003555 0.003264053 0.025095148 -0.000016524 0.011625199 -0.015942371 0.000039975 -0.000926445 -0.006101145 -0.000000720 0.003182563 0.004924099 -0.000004811 -0.003230361 -0.005234929 0.000000972 -0.001677531 0.005794464 -0.000002084 -0.007388175 -0.000916032 0.000003915 0.004564904 -0.004230891 0.000001901 0.005742312 0.002586450 0.000000653 0.001822215 -0.011255414 -0.000001140 0.038357615 0.011937736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.536816519454 -498.536831981689 -0.000015462235 -498.536829756015 0.000002225675 -498.536832365188 -0.000002609174 -498.536832436636 -0.000000071448 -498.536832443262 -0.000000006625 -498.536832445459 -0.000000002198 -498.536832445656 -0.000000000197 -498.536832445664 -0.000000000008 -498.536832445668 -0.000000000004 -498.536832446 10 4.959956901669e+02 -2.353427130907e+03 7.619424609193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762651 -9.985358 -9.935877 -9.935557 -9.931755 -9.928932 -9.925116 -9.924485 -9.923602 -9.922562 -9.922348 -9.920162 -0.951742 -0.812620 -0.765405 -0.720954 -0.695386 -0.671769 -0.601972 -0.578344 -0.555913 -0.530406 -0.476865 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13257 0.85913 0.97986 0.86317 1.15451 1.26300 0.93702 0.28763 0.37920 0.35184 1.17435 0.81383 0.75552 0.43957 0.92371 0.91233 0.77243 -0.08265 -0.29521 0.20809 1.17438 0.81384 0.75845 0.44730 0.92823 0.91149 0.75813 -0.07851 -0.30689 0.20507 1.17439 0.81388 0.75200 0.60189 0.92495 0.94502 0.73397 0.15989 0.21106 0.24716 1.17438 0.81400 0.75305 0.55688 0.92150 0.93812 0.75336 0.07281 0.16815 0.24864 1.17437 0.81397 0.75754 0.41784 0.91357 0.91766 0.77734 -0.14636 -0.25776 0.22842 1.17439 0.81401 0.75445 0.55108 0.92056 0.93726 0.75141 0.07432 0.18043 0.24550 1.17438 0.81402 0.75372 0.54949 0.91369 0.94298 0.75607 0.06003 0.19116 0.24736 1.17439 0.81401 0.75257 0.57387 0.95157 0.91843 0.73770 0.14014 0.10175 0.22135 1.17441 0.81415 0.75531 0.53148 0.93592 0.91771 0.75105 0.08443 0.03029 0.24374 1.17443 0.81414 0.75664 0.53451 0.94411 0.91260 0.74295 0.12844 -0.01729 0.24122 1.17463 0.81393 0.79374 0.49404 0.88446 0.94436 0.65894 0.09360 0.17257 0.18121 0.51328 0.24363 0.51469 0.24300 0.51526 0.24295 0.51506 0.24141 0.50983 0.21707 0.51532 0.25094 0.51536 0.25163 0.51236 0.32129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C C C H H H H H H H H -0.207940 0.378023 0.388523 -0.564220 -0.400889 0.403404 -0.403417 -0.402902 -0.385760 -0.238511 -0.231750 -0.211482 0.243092 0.242313 0.241788 0.243530 0.273096 0.233743 0.233010 0.166348 0.00000 1.76229529e+00 -3.23681264e-01 2.05487403e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4793 -0.8227 0.0005 4.5542 -80.5050 -57.3283 -73.8545 2.8561 -0.0034 0.0000 -9.9424 13.2343 -3.2919 2.8561 -0.0034 0.0000 133.8579 1.3586 0.0099 -0.5721 -8.2533 0.0140 -8.9781 -0.1042 0.0018 -0.0017 -2674.4961 -514.2360 -80.6093 12.7980 -0.0583 -2.0169 0.0051 0.0171 0.0058 -428.6349 -424.6258 -124.7418 0.0038 0.0052 0.2612 0 -498.5368324 3.733E-9 1.138E-4 -7.3919347,9.83939,-2.4474553,2.1234531,-0.0025357,0.0000154 C01 [X(C11H8O1)] 1.7622953 -0.3236813 0.0002055 @ 0.000119692 -0.000050949 0.000044537 0.000100882 0.000435499 -0.000005487 -0.000086721 -0.000541063 -0.000000558 0.000005030 -0.000094481 0.000005111 0.000056692 0.000207616 -0.000002092 -0.000073622 -0.000221238 0.000036460 -0.000087355 -0.000129951 0.000000177 -0.000063653 0.000197731 0.000001957 -0.000077758 0.000076308 0.000005234 -0.000011598 -0.000075667 0.000000554 0.000062481 0.000069716 -0.000000950 0.000073038 0.000082412 -0.000127313 -0.000002220 0.000030687 0.000001596 0.000014102 -0.000029547 -0.000000753 0.000016845 0.000012861 -0.000000506 0.000025962 -0.000031267 -0.000000066 -0.000002126 -0.000016388 -0.000001031 0.000003859 0.000042459 0.000000171 -0.000007858 -0.000057305 -0.000000097 -0.000065672 0.000092569 0.000043055 148.1171 AuxInfo=1/0/N:11,10,8,7,9,5,4,12,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20O1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5s6;s7;s8s10;s1s6;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000006201 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C11H8O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,10,8,7,9,5,4,12,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20O1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5s6;s7;s8s10;s1s6;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17129.inp" -scrdir="/scratch/" chk=000006201-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 000006201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000111 0.003314 0.000887 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -7.988861e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.9521222098 136 320 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,10,8,7,9,5,4,12,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20O1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5s6;s7;s8s10;s1s6;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.893418 0.000000 5.161564 1.451947 0.000000 3.667668 1.430235 2.480287 0.000000 4.327494 2.491378 1.438612 2.838816 0.000000 2.432907 2.466475 2.852564 1.403548 2.450858 0.000000 6.162527 1.434765 2.488924 2.507181 3.797591 3.788225 0.000000 6.575908 2.483082 1.431960 3.782254 2.511629 4.284279 2.841488 0.000000 2.940023 2.861265 2.462440 2.462244 1.390307 1.438367 4.295708 3.779329 0.000000 7.352515 2.460388 2.854745 3.778184 4.293067 4.926809 1.396634 2.455632 5.132766 0.000000 7.529551 2.848227 2.460033 4.278132 3.785639 5.126069 2.451504 1.398095 4.922460 1.431423 0.000000 1.261084 3.815592 4.335052 2.491254 3.807448 1.482498 4.998140 5.766694 2.537077 6.248615 6.572425 0.000000 3.957440 2.187845 3.476086 1.098647 3.937428 2.169933 2.741302 4.666650 3.458581 4.131404 4.923554 2.696784 0.000000 5.014629 3.479373 2.187391 3.935273 1.096485 3.450075 4.672552 2.736454 2.162175 4.927681 4.128402 4.696741 5.033899 0.000000 6.342463 2.187379 3.479256 2.737660 4.675101 4.135438 1.096603 3.938088 4.935477 2.168366 3.449708 5.106620 2.512775 5.627825 0.000000 7.043172 3.474310 2.184456 4.660805 2.738808 4.922025 3.937876 1.096389 4.123178 3.452365 2.169004 6.385627 5.621772 2.505326 5.034476 0.000000 2.621167 3.955611 3.467537 3.436848 2.177787 2.178585 5.390272 4.685257 1.095084 6.209080 5.912580 2.724136 4.339215 2.523338 6.007274 4.851724 0.000000 8.308937 3.454881 3.949893 4.669315 5.388289 5.905551 2.165763 3.440912 6.204395 1.095247 2.190097 7.160390 4.840013 6.004630 2.502530 4.348657 7.286971 0.000000 8.583364 3.943661 3.453136 5.373625 4.674011 6.196657 3.437230 2.165605 5.898476 2.189483 1.095501 7.652875 6.001489 4.833251 4.346881 2.500629 6.841296 2.511721 0.000000 2.070542 4.073748 4.905793 2.644596 4.649174 2.199349 5.017559 6.307522 3.504619 6.366454 6.919184 1.120647 2.369090 5.623217 4.881362 7.053412 3.825924 7.164921 8.014475 0.000000 C11H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:11,10,8,7,9,5,4,12,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20O1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5s6;s7;s8s10;s1s6;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.7472746 0.5655214 0.4689823 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3704 LenP2D= 13344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.89D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -498.375628367649 -498.424285878479 -0.048657510830 -498.461608915808 -0.037323037329 -498.225057765471 0.236551150337 -498.519324097365 -0.294266331894 -498.536389892145 -0.017065794779 -498.536755513082 -0.000365620938 -498.536777559964 -0.000022046882 -498.536784102337 -0.000006542374 -498.536835849816 -0.000051747479 -498.536835705553 0.000000144263 -498.536835950873 -0.000000245320 -498.536835962146 -0.000000011272 -498.536835977367 -0.000000015221 -498.536835978291 -0.000000000924 -498.536835978327 -0.000000000036 -498.536835978319 0.000000000008 -498.536835978 17 4.959956551364e+02 -2.353427008210e+03 7.619423948851e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.18D-15 1.59D-09 XBig12= 7.88D+02 1.77D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.18D-15 1.59D-09 XBig12= 1.60D+02 2.25D+00. 60 vectors produced by pass 2 Test12= 6.18D-15 1.59D-09 XBig12= 9.74D-01 1.26D-01. 60 vectors produced by pass 3 Test12= 6.18D-15 1.59D-09 XBig12= 1.19D-03 3.53D-03. 48 vectors produced by pass 4 Test12= 6.18D-15 1.59D-09 XBig12= 2.00D-07 6.11D-05. 9 vectors produced by pass 5 Test12= 6.18D-15 1.59D-09 XBig12= 1.65D-11 5.47D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.59D-09 XBig12= 1.96D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.801 4.685 122.054 -0.002 0.003 45.878 489.186 31.471 271.475 0.003 0.011 66.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.500S 2017-04-14T13:16:13.000+02:00 -18.76265 -9.98536 -9.93588 -9.93556 -9.93176 -9.92893 -9.92512 -9.92449 -9.92360 -9.92256 -9.92235 -9.92016 -0.95174 -0.81262 -0.76541 -0.72095 -0.69539 -0.67177 -0.60197 -0.57834 -0.55591 -0.53041 -0.47687 -0.46502 -0.45708 -0.41844 -0.40704 -0.40022 -0.38857 -0.37497 -0.37303 -0.36060 -0.34728 -0.34355 -0.31728 -0.30684 -0.29993 -0.27390 -0.23845 -0.21419 -0.20724 -0.10852 -0.07770 -0.03439 -0.02189 0.04962 0.08860 0.09750 0.10353 0.11367 0.11384 0.11959 0.12301 0.14062 0.16219 0.17747 0.18091 0.20594 0.21505 0.22310 0.22844 0.24382 0.24818 0.26535 0.26864 0.28945 0.30513 0.30609 0.31458 0.33733 0.34003 0.34068 0.34537 0.35342 0.36142 0.36417 0.37501 0.38564 0.39676 0.40441 0.40614 0.40804 0.40870 0.42363 0.44642 0.44988 0.45914 0.47349 0.49616 0.51724 0.53122 0.56230 0.57319 0.59638 0.61576 0.62945 0.65775 0.69626 0.70455 0.72259 0.72800 0.76084 0.78527 0.81995 0.84731 0.89351 0.91847 0.93186 0.94877 0.95737 0.97251 1.01155 1.03369 1.06206 1.12307 1.14888 1.17397 1.20514 1.20713 1.27773 1.35291 1.41213 1.44782 1.66815 22.23690 22.44253 22.49724 22.55264 22.56308 22.58435 22.66337 22.67350 22.73438 22.74612 22.77198 41.52671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C C C H H H H H H H H -0.207940 0.378025 0.388519 -0.564214 -0.400890 0.403399 -0.403417 -0.402898 -0.385763 -0.238513 -0.231752 -0.211483 0.243094 0.242314 0.241788 0.243531 0.273098 0.233744 0.233011 0.166348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.207940 0.378025 0.388519 -0.321120 -0.158576 0.403399 -0.161629 -0.159367 -0.112666 -0.004769 0.001259 -0.045135 0.00000 -1.76010240e+00 -3.35418082e-01 -2.05176900e-04 2.13800525e+02 4.68516586e+00 1.22054313e+02 -1.77958823e-03 2.51054715e-03 4.58781178e+01 -12.6311 0.0001 0.0004 0.0006 5.9676 9.9326 82.3603 162.6988 170.7260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.3593 162.6968 170.7220 195.5960 299.4367 339.2209 383.1292 393.3631 480.0177 509.0799 510.0882 599.6339 626.3891 644.6747 748.7964 759.3346 763.9786 790.2683 845.1760 875.6900 877.5040 920.7611 949.8658 966.8707 989.3293 996.1091 1006.5130 1023.7594 1121.1819 1152.2207 1174.6008 1182.7648 1237.3075 1269.7214 1275.3498 1341.9399 1380.0574 1413.7619 1431.6196 1435.4488 1463.0144 1512.7076 1577.4455 1602.5136 1612.1180 1637.5855 2864.5960 3110.4408 3124.1142 3128.4965 3130.0686 3146.3037 3160.4196 3165.1251 7.4118 3.1416 6.6411 4.2956 2.8283 6.6360 4.8924 3.0604 2.5039 6.8553 3.2538 7.0308 6.7275 3.0222 4.5658 1.2418 5.5827 2.6153 1.2956 5.0311 1.4204 1.7185 4.0718 1.3958 1.6448 1.3559 1.4716 2.2860 1.7507 1.2171 1.1004 1.4602 2.0206 2.1007 1.8292 1.8207 1.3549 6.3611 3.2095 2.9057 2.5398 3.8115 7.4290 5.7500 6.6376 6.8258 1.0849 1.0910 1.0860 1.0893 1.0883 1.0950 1.0964 1.1004 0.0296 0.0490 0.1140 0.0968 0.1494 0.4499 0.4231 0.2790 0.3399 1.0468 0.4988 1.4894 1.5552 0.7400 1.5083 0.4219 1.9198 0.9623 0.5453 2.2731 0.6444 0.8584 2.1645 0.7688 0.9485 0.7927 0.8784 1.4116 1.2966 0.9520 0.8945 1.2036 1.8226 1.9954 1.7529 1.9318 1.5203 7.4909 3.8756 3.5275 3.2029 5.1387 10.8916 8.7000 10.1638 10.7848 5.2452 6.2192 6.2452 6.2817 6.2823 6.3863 6.4520 6.4950 1.7770 4.6289 6.7422 8.1202 5.0953 3.3132 5.2502 0.0001 24.2939 0.0434 0.0569 7.6656 1.5090 1.1898 20.6758 48.1081 15.5845 0.0033 42.8807 4.3789 40.6318 2.5378 0.6879 2.1598 16.9583 0.4324 2.1970 3.8808 26.8437 2.2482 2.9394 62.3815 1.7619 17.9997 16.4616 12.7868 8.4952 12.4885 6.3352 7.0274 17.1002 5.1049 47.0822 1.7830 310.6030 6.4891 123.1767 8.9105 3.4624 3.4786 3.4763 28.0105 8.1127 31.0101 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.43 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 0.27 0.00 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