Gaussian 09 GINC-KIMIK2023 CBGUSER 000013438 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:11,15,14,13,12,10,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s5;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14622.inp" -scrdir="/scratch/" chk=000013438.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013438 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 12 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 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 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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 2 3 7 4 9 5 8 6 10 6 11 16 12 17 13 18 14 19 15 20 21 22 23 13 24 25 15 26 27 1.4399 1.4193 1.4174 1.4195 1.4176 1.3973 1.4053 1.3972 1.4054 1.3911 1.4991 1.0893 1.3976 1.0869 1.3915 1.0871 1.3973 1.087 1.3915 1.0886 1.0952 1.0952 1.0959 1.3862 1.0861 1.0857 1.3862 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 12 3 3 13 2 2 14 4 4 15 5 5 5 21 21 22 7 7 13 8 8 12 9 9 15 10 10 14 1 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 7 7 4 9 9 5 8 8 6 10 10 6 11 11 5 16 16 12 17 17 13 18 18 14 19 19 15 20 20 21 22 23 22 23 23 13 24 24 12 25 25 15 26 26 14 27 27 119.2092 124.1122 116.6786 119.1779 124.1516 116.6706 119.9367 120.5813 119.4821 119.9486 120.5785 119.4729 120.8616 122.4358 116.7026 120.866 119.424 119.71 122.1589 121.1279 116.7132 121.0264 122.1902 116.7835 122.1676 121.1123 116.7201 121.0219 120.5635 118.4145 110.6358 110.6429 112.1231 109.8083 106.7364 106.7443 119.9864 119.9097 120.1039 119.5684 120.1987 120.2329 119.9844 119.918 120.0976 119.577 120.1657 120.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 4 4 1 1 8 8 1 1 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 3 6 6 6 1 1 17 17 3 3 18 18 2 2 19 19 4 4 20 20 7 7 24 24 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 4 9 4 9 5 8 5 8 12 17 12 17 6 10 6 10 14 19 14 19 6 11 6 11 13 18 13 18 5 16 5 16 15 20 15 20 4 16 4 16 21 22 23 21 22 23 13 24 13 24 12 25 12 25 15 26 15 26 14 27 14 27 8 25 8 25 10 27 10 27 0.0 -179.9997 -179.9954 0.0049 0.014 -179.9954 -179.9902 0.0003 179.9952 -0.0062 -0.0003 179.9984 -0.0046 179.9907 179.9952 -0.0096 -179.9954 0.001 0.0049 -179.9988 -0.0239 -179.9996 179.9855 0.0097 0.0094 179.9986 -180.0 -0.0108 -0.0049 -179.9953 179.9998 0.0094 0.0002 -179.9986 179.9955 -0.0033 0.0194 -179.9902 179.9965 -0.0131 -60.9528 60.9732 -179.9824 119.0705 -119.0035 0.0409 -0.0094 -179.9998 179.9919 0.0015 -0.0191 179.9924 179.9911 0.0026 0.0094 -179.9989 -179.9871 0.0046 0.0143 179.9967 -179.9869 -0.0045 0.0189 -179.9926 -179.9907 -0.0022 -0.0189 179.9987 179.9894 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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= 6172 LenP2D= 21349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.65D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00778 0.01587 0.01745 0.01778 0.01822 0.01942 0.01950 0.01994 0.01996 0.01997 0.02061 0.02062 0.02105 0.02108 0.02147 0.02170 0.02189 0.02190 0.02200 0.02201 0.02239 0.02239 0.07155 0.07211 0.13256 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16156 0.16413 0.21905 0.22006 0.22110 0.22643 0.23172 0.23885 0.24506 0.24924 0.25186 0.27128 0.32424 0.34147 0.34216 0.34245 0.34721 0.34980 0.35162 0.35168 0.35210 0.35266 0.35286 0.35318 0.35353 0.35841 0.37716 0.39868 0.40611 0.41026 0.42858 0.43326 0.45053 0.45467 0.45524 0.45796 0.46021 0.46392 0.47255 0.47422 0.50012 RFO step: Lambda=-1.55668251D-06. 1 2 0.00072737 0.00000025 0.00000017 0.00000002 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 A47 A48 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 D63 D64 D65 D66 D67 D68 D69 D70 2.76979 2.73263 2.69974 2.72359 2.69980 2.75923 2.70375 2.72890 2.70108 2.61716 2.86771 2.07407 2.64771 2.06782 2.64627 2.06811 2.64954 2.06806 2.64501 2.07247 2.09193 2.09194 2.08387 2.68782 2.07040 2.07042 2.69183 2.07053 2.07016 2.08919 2.12915 2.06485 2.07118 2.15158 2.06043 2.09807 2.07511 2.11001 2.08945 2.08975 2.10398 2.07781 2.10373 2.10165 2.14067 2.05649 2.08602 2.12365 2.09062 2.06891 2.12072 2.07963 2.08284 2.11858 2.09533 2.06927 2.11144 2.07156 2.10019 1.94967 1.94965 1.93195 1.86706 1.88107 1.88106 2.09418 2.09358 2.09543 2.08787 2.09900 2.09632 2.09980 2.09152 2.09186 2.08637 2.10152 2.09529 0.00000 3.14159 -3.14158 0.00000 0.00001 -3.14157 -3.14159 0.00002 3.14158 -0.00001 -0.00001 3.14159 -0.00001 3.14158 3.14158 0.00000 -3.14159 0.00001 0.00000 -3.14159 -0.00002 3.14158 3.14157 -0.00002 -0.00001 3.14157 3.14159 -0.00001 0.00001 -3.14157 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 3.14159 3.14159 -0.00001 -1.04514 1.04545 -3.14144 2.09646 -2.09613 0.00016 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14158 3.14159 0.00000 0.00023 -0.00025 0.00029 -0.00019 0.00021 0.00005 -0.00001 0.00006 0.00011 0.00022 -0.00002 -0.00009 0.00001 -0.00011 0.00000 -0.00003 0.00004 -0.00009 0.00000 -0.00005 -0.00005 -0.00005 -0.00008 0.00000 -0.00005 -0.00005 -0.00007 -0.00005 -0.00004 0.00005 0.00009 -0.00014 -0.00005 0.00016 -0.00011 0.00006 0.00022 -0.00028 0.00006 0.00013 -0.00019 -0.00009 0.00003 0.00006 -0.00002 -0.00003 0.00005 -0.00002 0.00008 -0.00006 -0.00011 0.00018 -0.00007 0.00000 0.00009 -0.00009 -0.00005 0.00008 -0.00003 -0.00001 -0.00001 0.00014 0.00007 -0.00010 -0.00010 0.00001 0.00006 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00005 -0.00008 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -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 0.00000 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 0.00010 0.00001 0.00009 0.00002 -0.00014 0.00000 -0.00002 0.00001 0.00009 0.00004 -0.00002 0.00005 -0.00001 0.00005 0.00001 0.00004 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00008 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00005 0.00004 -0.00008 -0.00003 0.00010 -0.00007 0.00002 0.00006 -0.00008 -0.00001 0.00008 -0.00007 0.00003 0.00004 -0.00007 0.00001 0.00006 -0.00008 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00080 0.00065 -0.00066 0.00044 0.00051 0.00000 0.00024 0.00024 0.00025 -0.00014 -0.00020 -0.00009 -0.00027 -0.00012 -0.00010 0.00001 -0.00022 -0.00008 -0.00014 -0.00016 -0.00016 -0.00027 0.00006 -0.00016 -0.00015 -0.00009 -0.00015 -0.00013 0.00022 0.00013 -0.00035 -0.00028 0.00056 -0.00028 0.00021 0.00073 -0.00095 0.00026 0.00050 -0.00076 -0.00046 0.00003 0.00043 0.00005 -0.00050 0.00045 -0.00010 0.00028 -0.00018 -0.00048 0.00082 -0.00034 -0.00008 0.00043 -0.00036 -0.00028 0.00029 -0.00001 0.00002 0.00003 0.00075 0.00063 -0.00075 -0.00075 0.00005 0.00046 -0.00051 0.00015 0.00029 -0.00045 0.00016 0.00044 -0.00060 -0.00002 0.00058 -0.00056 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00035 -0.00007 -0.00049 0.00036 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00053 -0.00071 0.00066 -0.00056 0.00046 0.00037 -0.00001 0.00021 0.00025 0.00034 -0.00010 -0.00022 -0.00004 -0.00028 -0.00007 -0.00009 0.00004 -0.00023 -0.00004 -0.00014 -0.00015 -0.00016 -0.00026 0.00005 -0.00015 -0.00014 -0.00010 -0.00014 -0.00012 0.00019 0.00021 -0.00040 -0.00027 0.00058 -0.00031 0.00023 0.00077 -0.00099 0.00025 0.00049 -0.00074 -0.00041 0.00006 0.00035 0.00002 -0.00040 0.00038 -0.00008 0.00034 -0.00026 -0.00049 0.00090 -0.00041 -0.00004 0.00048 -0.00043 -0.00027 0.00036 -0.00009 0.00004 0.00004 0.00072 0.00067 -0.00076 -0.00076 0.00006 0.00041 -0.00047 0.00015 0.00026 -0.00041 0.00015 0.00039 -0.00054 -0.00002 0.00053 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00052 0.00039 -0.00006 -0.00052 0.00039 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.77032 2.73192 2.70040 2.72303 2.70025 2.75960 2.70374 2.72912 2.70132 2.61750 2.86761 2.07385 2.64767 2.06754 2.64619 2.06802 2.64959 2.06784 2.64497 2.07233 2.09178 2.09178 2.08361 2.68787 2.07025 2.07028 2.69173 2.07038 2.07004 2.08938 2.12936 2.06444 2.07091 2.15216 2.06012 2.09829 2.07588 2.10902 2.08971 2.09024 2.10324 2.07739 2.10379 2.10200 2.14069 2.05609 2.08640 2.12358 2.09096 2.06865 2.12022 2.08053 2.08243 2.11854 2.09581 2.06884 2.11117 2.07192 2.10010 1.94970 1.94970 1.93266 1.86773 1.88030 1.88030 2.09423 2.09399 2.09496 2.08802 2.09925 2.09592 2.09995 2.09191 2.09132 2.08635 2.10205 2.09478 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 3.14159 -0.00001 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -1.04565 1.04584 -3.14150 2.09595 -2.09575 0.00010 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000076 0.003419 0.000727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496521e-06 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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 2 3 7 4 9 5 8 6 10 6 11 16 12 17 13 18 14 19 15 20 21 22 23 13 24 25 15 26 27 1.4657 1.446 1.4286 1.4413 1.4287 1.4601 1.4308 1.4441 1.4293 1.3849 1.5175 1.0976 1.4011 1.0942 1.4003 1.0944 1.4021 1.0944 1.3997 1.0967 1.107 1.107 1.1027 1.4223 1.0956 1.0956 1.4245 1.0957 1.0955 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A47 A48 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 12 3 3 13 2 2 14 4 4 15 5 5 5 21 21 22 7 7 13 8 8 12 9 9 15 10 10 14 1 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 7 7 4 9 9 5 8 8 6 10 10 6 11 11 5 16 16 12 17 17 13 18 18 14 19 19 15 20 20 21 22 23 22 23 23 13 24 24 12 25 25 15 26 26 14 27 27 119.7018 121.9912 118.307 118.6699 123.2764 118.0538 120.2103 118.8951 120.8946 119.7169 119.7339 120.5492 119.0496 120.5349 120.4156 122.6515 117.8282 119.5203 121.6764 119.7837 118.5399 121.5081 119.1539 119.3381 121.3858 120.0536 118.5607 120.9764 118.6916 120.332 111.7077 111.7069 110.6924 106.9747 107.7773 107.7771 119.9875 119.9532 120.0593 119.6259 120.2636 120.1104 120.3098 119.8355 119.8548 119.5404 120.4083 120.0513 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 4 4 1 1 8 8 1 1 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 3 6 6 6 1 1 17 17 3 3 18 18 2 2 19 19 4 4 20 20 7 7 24 24 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 4 9 4 9 5 8 5 8 12 17 12 17 6 10 6 10 14 19 14 19 6 11 6 11 13 18 13 18 5 16 5 16 15 20 15 20 4 16 4 16 21 22 23 21 22 23 13 24 13 24 12 25 12 25 15 26 15 26 14 27 14 27 8 25 8 25 10 27 10 0.0002 -180.0001 -179.9995 0.0002 0.0007 -179.9987 -179.9997 0.0009 179.9992 -0.0004 -0.0004 179.9999 -0.0008 179.9995 179.9995 -0.0002 -179.9997 0.0004 0.0 -179.9998 -0.0009 179.9995 179.9985 -0.0011 -0.0008 179.999 179.9998 -0.0004 0.0005 -179.999 -179.9998 0.0007 0.0 -179.9998 -179.9997 0.0005 0.0003 179.9998 179.9999 -0.0006 -59.8818 59.9 -179.9913 120.1186 -120.0996 0.0091 -0.0003 180.0 179.9994 -0.0003 0.0001 179.9999 -179.9997 0.0002 0.0003 -180.0 -179.9999 -0.0002 0.0003 -179.9996 -179.9999 0.0002 0.0004 -179.9994 -179.9999 0.0003 -0.0004 179.9995 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:11,15,14,13,12,10,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s5;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439950 0.000000 1.419349 2.466323 0.000000 2.466034 1.419474 2.824618 0.000000 2.438499 2.819711 1.397257 2.425169 0.000000 2.819373 2.438690 2.425180 1.397182 1.391073 0.000000 1.417411 2.524234 2.414569 3.793240 3.703571 4.234501 0.000000 2.453391 3.759440 1.405336 4.229681 2.420762 3.701078 2.771304 0.000000 2.524842 1.417579 3.793842 2.414714 4.234983 3.703768 3.030661 4.975836 0.000000 3.759344 2.453556 4.229780 1.405439 3.701076 2.420673 4.975375 5.634570 2.771323 0.000000 3.832975 4.317019 2.538976 3.765718 1.499066 2.460974 4.953143 2.893227 5.730206 4.878374 0.000000 2.463935 3.802126 2.799849 4.928303 4.196780 5.070842 1.397556 2.400263 4.427657 6.210917 5.140071 0.000000 2.844804 4.284191 2.434539 5.104425 3.701237 4.859188 2.410625 1.391466 5.235449 6.487611 4.283887 1.386178 0.000000 3.802423 2.464004 4.928644 2.799978 5.071083 4.196830 4.427440 6.211119 1.397348 2.400353 6.509103 5.823916 6.589764 0.000000 4.284188 2.844819 5.104544 2.434573 4.859204 3.701132 5.235003 6.487607 2.410409 1.391463 6.153333 6.589564 7.126169 1.386163 0.000000 3.908610 3.423627 3.407822 2.152653 2.150233 1.089258 5.323352 4.569749 4.566482 2.638143 2.634042 6.126834 5.815867 4.811366 4.026884 0.000000 2.187078 2.799110 3.417683 4.203377 4.613273 4.922469 1.086926 3.856952 2.758236 5.179062 5.946119 2.121382 3.371445 4.104782 5.145461 6.001173 0.000000 3.451552 4.650952 2.187328 4.883125 2.688498 4.076151 3.857457 1.087072 5.944217 6.261303 2.547133 3.363988 2.116870 7.114628 7.250423 4.757544 4.942253 0.000000 2.799794 2.187102 4.203961 3.417794 4.922945 4.613455 2.758391 5.179519 1.086970 3.857023 6.416125 4.105051 5.145916 2.121310 3.371348 5.547786 2.120606 6.224058 0.000000 4.635911 3.442567 4.861025 2.171676 4.049169 2.661073 5.931928 6.238064 3.859741 1.088578 4.966418 7.099308 7.230406 3.377205 2.136051 2.410410 6.216882 6.721974 4.945041 0.000000 4.196369 4.830621 2.864953 4.408468 2.145679 3.183307 5.172308 2.896068 6.229078 5.548132 1.095219 5.186628 4.210840 7.074586 6.786297 3.384294 6.194932 2.364279 6.841734 5.663427 0.000000 4.196569 4.830604 2.865195 4.408215 2.145769 3.182976 5.172644 2.896552 6.229074 5.547702 1.095222 5.187098 4.211294 7.074428 6.785906 3.383788 6.195248 2.364816 6.841847 5.662859 1.792200 0.000000 4.603048 4.801610 3.449339 3.944115 2.164634 2.547059 5.840651 3.974142 6.167784 4.805217 1.095923 6.159263 5.365535 6.743888 6.165771 2.242642 6.775521 3.629606 6.975538 4.650061 1.758362 1.758455 0.000000 3.441010 4.677267 3.885870 5.898194 5.282831 6.132224 2.155539 3.387217 5.076724 7.123933 6.197859 1.086052 2.147367 6.463552 7.367898 7.196744 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0.75180 0.55103 0.92577 0.94566 0.76361 0.08095 0.21051 0.25085 1.17414 0.81425 0.72322 0.73063 0.93158 0.89469 0.92883 0.25087 0.19731 0.21883 1.17436 0.81407 0.75427 0.51466 0.92819 0.94367 0.75903 0.01020 0.11684 0.24332 1.17436 0.81406 0.75385 0.52565 0.94774 0.92997 0.75610 0.15460 -0.02789 0.24060 1.17436 0.81408 0.75388 0.51345 0.93162 0.93835 0.76227 0.05197 0.07603 0.24602 1.17436 0.81409 0.75446 0.51894 0.94844 0.92818 0.75703 0.15434 -0.03932 0.24130 0.52075 0.23522 0.52253 0.24825 0.52164 0.22496 0.52278 0.24890 0.52083 0.23182 0.51273 0.25635 0.51272 0.25633 0.51673 0.23437 0.52067 0.24614 0.52128 0.24502 0.52060 0.24662 0.52120 0.24400 0.3611 0.3106 -0.0001 0.4763 -75.7289 -75.3287 -93.9232 0.3806 -0.0009 -0.0008 5.9313 6.3316 -12.2630 0.3806 -0.0009 -0.0008 -7.7746 -14.4393 0.0004 -2.6543 -5.5320 -0.0077 0.9071 0.8102 0.0030 0.0021 -2407.8103 -1273.8017 -111.3270 -29.9536 -0.0133 -37.5040 -0.0006 -0.0021 0.0006 -614.7540 -523.8108 -269.1461 -0.0041 -0.0059 1.5919 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 0 180.16049999999996 AuxInfo=1/0/N:11,15,14,13,12,10,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s5;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465711 0.000000 1.446047 2.517879 0.000000 2.500504 1.441263 2.873683 0.000000 2.519489 2.907006 1.460123 2.482232 0.000000 2.860483 2.495204 2.452311 1.444074 1.384942 0.000000 1.428640 2.531412 2.468062 3.824060 3.810220 4.288079 0.000000 2.477417 3.818378 1.430762 4.304387 2.514829 3.763938 2.814862 0.000000 2.547016 1.428671 3.847403 2.460715 4.334038 3.785287 3.006518 5.023699 0.000000 3.811605 2.482690 4.302916 1.429349 3.776140 2.495324 5.012672 5.733659 2.822152 0.000000 3.910369 4.424489 2.585799 3.869355 1.517528 2.519720 5.053577 2.966822 5.851099 5.012705 0.000000 2.471105 3.818452 2.851244 4.971327 4.311355 5.132077 1.401107 2.439913 4.407565 6.262724 5.244259 0.000000 2.862258 4.327909 2.470271 5.168416 3.803766 4.922510 2.445039 1.400344 5.256701 6.570164 4.366499 1.422331 0.000000 3.827189 2.468470 4.985425 2.837686 5.164053 4.281756 4.408240 6.269041 1.402077 2.440121 6.639500 5.809137 6.619018 0.000000 4.330094 2.865030 5.175045 2.462015 4.943286 3.779879 5.253292 6.574016 2.451686 1.399678 6.288686 6.617472 7.191279 1.424456 0.000000 3.957846 3.474542 3.452739 2.183974 2.149565 1.097552 5.385613 4.659346 4.643024 2.695541 2.717124 6.205202 5.903158 4.889925 4.091549 0.000000 2.188935 2.764315 3.464875 4.192799 4.702161 4.949603 1.094245 3.908881 2.675453 5.162852 6.037517 2.150690 3.428169 4.023716 5.105766 6.029980 0.000000 3.467847 4.697928 2.184120 4.937216 2.729845 4.105621 3.909242 1.094396 5.987478 6.343108 2.570670 3.430129 2.158802 7.166398 7.323894 4.818314 5.003204 0.000000 2.794820 2.191980 4.228360 3.459975 5.005053 4.680422 2.692476 5.183551 1.094372 3.916216 6.508233 4.034291 5.119291 2.151888 3.433931 5.615368 1.997752 6.228890 0.000000 4.678443 3.468779 4.915531 2.179670 4.087408 2.704559 5.967485 6.325858 3.918805 1.096703 5.075654 7.149535 7.305874 3.439690 2.170775 2.439203 6.203732 6.788962 5.012914 0.000000 4.273303 4.945034 2.909279 4.526236 2.184272 3.259462 5.270206 2.953361 6.354534 5.700538 1.107002 5.283377 4.278537 7.213977 6.937475 3.491138 6.289770 2.370874 6.932919 5.795822 0.000000 4.273378 4.945024 2.909391 4.526146 2.184265 3.259348 5.270334 2.953577 6.354522 5.700399 1.107006 5.283566 4.278764 7.213914 6.937357 3.490960 6.289879 2.371131 6.932947 5.795637 1.779456 0.000000 4.687482 4.917596 3.501123 4.057226 2.168303 2.613404 5.944811 4.053738 6.304948 4.954641 1.102736 6.266956 5.453944 6.894783 6.318564 2.339946 6.866711 3.661866 7.086844 4.777061 1.785190 1.785191 0.000000 3.459576 4.696990 3.946852 5.945766 5.406964 6.202224 2.167108 3.432640 5.051050 7.175541 6.311113 1.095609 2.187349 6.439550 7.391370 7.282778 2.470965 4.334324 4.468636 8.110678 6.302343 6.302543 7.347427 0.000000 3.957875 5.423530 3.461718 6.236213 4.683234 5.893193 3.436902 2.169748 6.328855 7.646951 4.987687 2.187910 1.095621 7.700822 8.286750 6.822960 4.328570 2.488738 6.129330 8.353604 4.763335 4.763588 6.090400 2.520756 0.000000 4.711160 3.457166 5.963969 3.933361 6.236443 5.377432 5.059048 7.185148 2.166771 3.431577 7.722135 6.444869 7.397060 1.095675 2.187113 5.967686 4.467469 8.128949 2.470418 4.344885 8.278449 8.278392 7.990429 6.937630 8.454930 0.000000 5.425567 3.960486 6.241711 3.456198 5.910328 4.663939 6.325929 7.650488 3.441743 2.170573 7.182710 7.699302 8.286601 2.189073 1.095482 4.787957 6.116856 8.371949 4.331689 2.508011 7.847973 7.847830 7.096837 8.449209 9.382025 2.518478 0.000000 1.0527628 0.5175926 0.3477549 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= 171 171 171 171 171 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 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= 6155 LenP2D= 21245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.76D-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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.790972743351 -577.885192861111 -0.094220117760 -578.012293965597 -0.127101104486 -578.008050504872 0.004243460725 -578.017122643877 -0.009072139005 -578.017448395431 -0.000325751554 -578.017459189420 -0.000010793989 -578.017461473748 -0.000002284328 -578.017539676689 -0.000078202941 -578.017539765661 -0.000000088972 -578.017539879528 -0.000000113867 -578.017540011208 -0.000000131680 -578.017540017213 -0.000000006005 -578.017540017364 -0.000000000151 -578.017540017391 -0.000000000028 -578.017540017373 0.000000000018 -578.017540017 16 5.758792347878e+02 -3.114229804859e+03 1.074056779289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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. 1.42059827e-01 1.22198051e-01 -4.23112126e-05 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 6 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 0.005729411 -0.013136806 -0.000013067 -0.008861792 -0.013606110 0.000006731 0.010499474 -0.009067628 0.000032386 -0.011864606 -0.004055072 -0.000013180 -0.032594577 0.046938207 -0.000045978 0.027464156 0.014004313 0.000030884 -0.002296054 -0.010336237 0.000009527 0.020146416 -0.005120425 -0.000024829 -0.000084596 -0.010506839 0.000001407 -0.018046323 0.000858770 -0.000010023 0.003193840 0.003500868 0.000026718 -0.014057253 -0.018367520 -0.000016038 0.014930790 0.015783426 0.000019757 0.009782329 -0.021338011 -0.000012860 -0.011986859 0.021088660 0.000024058 -0.001750792 0.003804698 -0.000002527 -0.005950592 -0.003221756 0.000001688 -0.001761555 0.006767094 0.000000834 0.005081112 -0.004490990 0.000005025 0.001465529 0.006220758 -0.000002740 0.008333524 0.001517397 0.003324600 0.008320552 0.001514757 -0.003329795 -0.004423884 0.001857596 -0.000006475 0.001722825 -0.006295210 0.000000305 0.006860809 -0.000060983 -0.000000697 -0.003076320 -0.005613766 -0.000000106 -0.006775564 0.001360808 -0.000005603 0.046938207 0.010393825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.030440663825 -578.030467539254 -0.000026875429 -578.030464536347 0.000003002907 -578.030468719287 -0.000004182940 -578.030468867819 -0.000000148533 -578.030468876418 -0.000000008599 -578.030468878597 -0.000000002178 -578.030468878767 -0.000000000171 -578.030468878756 0.000000000012 -578.030468878762 -0.000000000007 -578.030468879 10 5.749282892565e+02 -3.087925349982e+03 1.061462592326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.917698 -9.915998 -9.915967 -9.915218 -9.914087 -9.906381 -9.906074 -9.905455 -9.905172 -9.904927 -9.904477 -9.904131 -9.903892 -9.900699 -9.893667 -0.801006 -0.768892 -0.739489 -0.704907 -0.687465 -0.663594 -0.653255 -0.619281 -0.569317 -0.557952 -0.540152 -0.521787 -0.477434 -0.471966 -0.434709 -0.427320 -0.421786 -0.393762 -0.384564 -0.377922 -0.376244 -0.373889 -0.360445 -0.347262 -0.345091 -0.335873 -0.319290 -0.317091 -0.314212 -0.288541 -0.281352 -0.271598 -0.253386 -0.233959 -0.202156 -0.189895 -0.067235 -0.062948 -0.028347 -0.002644 0.034239 0.087191 0.088196 0.095008 0.107645 0.111819 0.124669 0.133534 0.134962 0.138269 0.145979 0.155838 0.158902 0.169337 0.170618 0.191932 0.205645 0.209720 0.219989 0.222225 0.232245 0.245448 0.249313 0.254661 0.270907 0.270942 0.280377 0.285040 0.288060 0.300894 0.312470 0.318623 0.324256 0.333689 0.339188 0.341012 0.351576 0.365700 0.368426 0.372043 0.374457 0.376491 0.378805 0.382921 0.399281 0.403051 0.410313 0.414619 0.421870 0.424803 0.436176 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0.07769 0.24960 1.17441 0.81414 0.75369 0.53657 0.94041 0.91274 0.75386 0.14818 -0.03071 0.24676 0.51664 0.24735 0.51941 0.25623 0.51859 0.23470 0.51935 0.25853 0.51675 0.24017 0.50785 0.26049 0.50785 0.26048 0.51274 0.24553 0.51627 0.25608 0.51625 0.25665 0.51624 0.25703 0.51621 0.25526 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 C 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 0.236581 0.183523 0.241845 0.453142 0.352679 -0.770791 -0.391955 -0.384937 -0.361256 -0.457784 -0.854550 -0.260256 -0.264178 -0.259387 -0.250036 0.236009 0.224355 0.246712 0.222119 0.243079 0.231665 0.231670 0.241731 0.227653 0.227099 0.226733 0.228536 0.00000 1.36222741e-01 1.33128329e-01 -2.12217608e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3462 0.3384 -0.0001 0.4841 -75.5194 -74.7130 -94.8542 0.7362 -0.0002 -0.0002 6.1761 6.9826 -13.1587 0.7362 -0.0002 -0.0002 -7.2389 -13.9328 0.0022 -1.5471 -4.6297 -0.0003 1.2325 0.6214 0.0009 0.0000 -2447.7009 -1325.6989 -113.3709 -36.7026 0.0044 -44.0371 0.0014 0.0060 -0.0003 -627.4449 -536.6611 -282.2204 0.0000 0.0004 -1.8810 0 -578.0304689 4.392E-9 1.522E-4 4.5917891,5.1913721,-9.7831612,0.547347,-0.0001322,-0.0001122 C01 [X(C15H12)] 0.1362227 0.1331283 -0.0000212 @ 0.000096658 0.000555826 -0.000000048 -0.000079866 0.000269205 -0.000000128 -0.000197429 -0.000679818 -0.000001075 0.000154928 -0.000466832 0.000000196 0.000390182 0.000130519 0.000000297 -0.000255488 0.000184603 0.000000939 0.000056489 -0.000257476 -0.000000142 -0.000050059 0.000388240 0.000000402 -0.000019881 -0.000138687 0.000000371 -0.000043887 0.000233957 -0.000000233 0.000029250 -0.000109923 -0.000001775 -0.000025367 -0.000111340 -0.000000060 0.000032511 0.000042126 -0.000000092 -0.000042611 -0.000039832 -0.000000448 -0.000033502 0.000011571 0.000000061 0.000001024 -0.000097608 -0.000000193 0.000116939 0.000053112 0.000000130 0.000085401 -0.000092245 0.000000088 -0.000114214 0.000051739 -0.000000039 -0.000031776 -0.000067871 0.000000074 -0.000104128 0.000054941 0.000009195 -0.000103916 0.000054598 -0.000007502 0.000145128 -0.000002888 -0.000000330 0.000033810 0.000070276 -0.000000009 -0.000051565 -0.000038109 0.000000076 -0.000018154 0.000076459 0.000000034 0.000029523 -0.000074546 0.000000211 180.16049999999996 AuxInfo=1/0/N:11,15,14,13,12,10,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s5;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000013438 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:11,15,14,13,12,10,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s5;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15029.inp" -scrdir="/scratch/" chk=000013438-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 000013438 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 12 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 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 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| 0.000690 0.000151 0.004592 0.001561 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.453454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.5039769709 174 408 174 51 51 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 0 180.16049999999996 AuxInfo=1/0/N:11,15,14,13,12,10,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s5;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465711 0.000000 1.446047 2.517879 0.000000 2.500505 1.441263 2.873684 0.000000 2.519489 2.907006 1.460122 2.482232 0.000000 2.860484 2.495204 2.452311 1.444074 1.384942 0.000000 1.428640 2.531413 2.468062 3.824061 3.810220 4.288079 0.000000 2.477417 3.818378 1.430762 4.304387 2.514828 3.763937 2.814862 0.000000 2.547016 1.428671 3.847403 2.460716 4.334039 3.785287 3.006518 5.023699 0.000000 3.811605 2.482690 4.302916 1.429348 3.776140 2.495325 5.012672 5.733659 2.822153 0.000000 3.910369 4.424488 2.585799 3.869355 1.517528 2.519719 5.053578 2.966822 5.851099 5.012705 0.000000 2.471105 3.818452 2.851243 4.971327 4.311354 5.132077 1.401108 2.439913 4.407565 6.262724 5.244259 0.000000 2.862258 4.327909 2.470270 5.168416 3.803765 4.922509 2.445038 1.400344 5.256701 6.570164 4.366499 1.422331 0.000000 3.827190 2.468471 4.985426 2.837687 5.164054 4.281757 4.408240 6.269041 1.402077 2.440121 6.639500 5.809137 6.619018 0.000000 4.330095 2.865030 5.175046 2.462016 4.943287 3.779880 5.253292 6.574016 2.451687 1.399678 6.288686 6.617473 7.191279 1.424456 0.000000 3.957847 3.474542 3.452740 2.183974 2.149566 1.097552 5.385614 4.659346 4.643024 2.695541 2.717124 6.205202 5.903158 4.889925 4.091548 0.000000 2.188935 2.764315 3.464875 4.192800 4.702161 4.949603 1.094245 3.908881 2.675453 5.162852 6.037517 2.150690 3.428169 4.023716 5.105767 6.029980 0.000000 3.467847 4.697929 2.184121 4.937217 2.729845 4.105621 3.909242 1.094396 5.987479 6.343108 2.570670 3.430129 2.158802 7.166399 7.323895 4.818314 5.003205 0.000000 2.794820 2.191980 4.228360 3.459976 5.005053 4.680423 2.692476 5.183551 1.094372 3.916216 6.508234 4.034291 5.119291 2.151888 3.433932 5.615368 1.997751 6.228891 0.000000 4.678444 3.468778 4.915531 2.179670 4.087408 2.704559 5.967486 6.325858 3.918806 1.096703 5.075653 7.149535 7.305874 3.439691 2.170775 2.439203 6.203732 6.788962 5.012914 0.000000 4.273302 4.945033 2.909279 4.526236 2.184272 3.259461 5.270206 2.953360 6.354534 5.700538 1.107002 5.283376 4.278536 7.213977 6.937475 3.491138 6.289770 2.370873 6.932918 5.795821 0.000000 4.273379 4.945024 2.909391 4.526146 2.184265 3.259348 5.270334 2.953576 6.354522 5.700400 1.107007 5.283566 4.278764 7.213915 6.937358 3.490961 6.289879 2.371131 6.932947 5.795637 1.779455 0.000000 4.687482 4.917596 3.501124 4.057226 2.168303 2.613404 5.944811 4.053737 6.304948 4.954642 1.102736 6.266955 5.453944 6.894784 6.318564 2.339946 6.866711 3.661866 7.086845 4.777061 1.785190 1.785191 0.000000 3.459575 4.696990 3.946852 5.945766 5.406964 6.202224 2.167108 3.432641 5.051050 7.175541 6.311114 1.095610 2.187350 6.439550 7.391370 7.282778 2.470964 4.334324 4.468635 8.110677 6.302343 6.302543 7.347427 0.000000 3.957874 5.423530 3.461717 6.236213 4.683233 5.893192 3.436902 2.169748 6.328855 7.646951 4.987687 2.187909 1.095621 7.700821 8.286750 6.822960 4.328570 2.488738 6.129330 8.353603 4.763334 4.763588 6.090400 2.520756 0.000000 4.711160 3.457166 5.963970 3.933361 6.236443 5.377432 5.059048 7.185148 2.166771 3.431576 7.722135 6.444869 7.397059 1.095675 2.187113 5.967685 4.467469 8.128950 2.470418 4.344885 8.278448 8.278392 7.990429 6.937630 8.454930 0.000000 5.425568 3.960486 6.241712 3.456198 5.910328 4.663939 6.325929 7.650488 3.441744 2.170572 7.182709 7.699302 8.286600 2.189073 1.095481 4.787956 6.116857 8.371950 4.331690 2.508011 7.847973 7.847830 7.096837 8.449209 9.382024 2.518478 0.000000 C15H12 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 0 180.16049999999996 AuxInfo=1/0/N:11,15,14,13,12,10,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s5;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0527626 0.5175926 0.3477549 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= 6155 LenP2D= 21245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.76D-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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.825421042922 -577.910148906614 -0.084727863692 -578.024272033138 -0.114123126524 -578.019954828996 0.004317204142 -578.029972770571 -0.010017941576 -578.030334698005 -0.000361927433 -578.030345266511 -0.000010568506 -578.030347882892 -0.000002616381 -578.030474325357 -0.000126442465 -578.030474391971 -0.000000066614 -578.030474505744 -0.000000113773 -578.030474630646 -0.000000124902 -578.030474638903 -0.000000008257 -578.030474639107 -0.000000000203 -578.030474639156 -0.000000000049 -578.030474639154 0.000000000002 -578.030474639 16 5.749281693550e+02 -3.087924832981e+03 1.061462212016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595557. 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= 7.47D-15 1.19D-09 XBig12= 8.09D+02 1.99D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.47D-15 1.19D-09 XBig12= 1.11D+02 1.97D+00. 81 vectors produced by pass 2 Test12= 7.47D-15 1.19D-09 XBig12= 8.69D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 7.47D-15 1.19D-09 XBig12= 3.39D-04 1.59D-03. 60 vectors produced by pass 4 Test12= 7.47D-15 1.19D-09 XBig12= 3.18D-08 2.63D-05. 11 vectors produced by pass 5 Test12= 7.47D-15 1.19D-09 XBig12= 3.03D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.19D-09 XBig12= 1.98D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.819 4.500 182.436 -0.001 0.001 66.208 546.292 15.051 390.398 -0.003 0.002 101.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.400S 2017-04-20T22:08:18.000+02:00 -9.91771 -9.91601 -9.91598 -9.91523 -9.91409 -9.90638 -9.90607 -9.90546 -9.90518 -9.90493 -9.90448 -9.90413 -9.90390 -9.90070 -9.89367 -0.80101 -0.76889 -0.73949 -0.70491 -0.68747 -0.66360 -0.65326 -0.61928 -0.56932 -0.55796 -0.54016 -0.52179 -0.47743 -0.47197 -0.43471 -0.42732 -0.42179 -0.39376 -0.38457 -0.37793 -0.37625 -0.37389 -0.36045 -0.34727 -0.34509 -0.33587 -0.31929 -0.31710 -0.31421 -0.28855 -0.28135 -0.27160 -0.25339 -0.23396 -0.20216 -0.18990 -0.06724 -0.06295 -0.02836 -0.00265 0.03424 0.08718 0.08819 0.09500 0.10764 0.11181 0.12466 0.13353 0.13496 0.13827 0.14597 0.15583 0.15890 0.16933 0.17061 0.19192 0.20563 0.20971 0.21998 0.22220 0.23223 0.24542 0.24931 0.25464 0.27083 0.27093 0.28037 0.28503 0.28801 0.30089 0.31246 0.31861 0.32421 0.33369 0.33917 0.34101 0.35157 0.36569 0.36842 0.37205 0.37443 0.37649 0.37880 0.38292 0.39928 0.40304 0.41030 0.41460 0.42188 0.42479 0.43617 0.44253 0.44375 0.45788 0.47730 0.48490 0.49367 0.50463 0.51948 0.54220 0.54862 0.56652 0.58867 0.59643 0.61388 0.61853 0.62141 0.63111 0.64590 0.66634 0.68447 0.71157 0.71960 0.80947 0.81761 0.83230 0.86851 0.88785 0.90574 0.93551 0.96250 0.96839 0.97519 0.99101 1.00436 1.01934 1.02485 1.04367 1.07288 1.10037 1.12504 1.15841 1.17095 1.18340 1.20051 1.21927 1.24026 1.26398 1.28766 1.36636 1.39198 1.41246 1.44221 1.51187 22.25837 22.45942 22.50230 22.56767 22.58880 22.60826 22.63198 22.64553 22.68156 22.69622 22.70966 22.76137 22.77596 22.79320 22.81466 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 C 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 0.236356 0.183429 0.241647 0.453343 0.352574 -0.770787 -0.391784 -0.384779 -0.361250 -0.457805 -0.854536 -0.260241 -0.264156 -0.259364 -0.250011 0.236013 0.224335 0.246695 0.222140 0.243086 0.231670 0.231675 0.241741 0.227650 0.227098 0.226731 0.228531 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 C C C C C C C C C C C C C C C 0.236356 0.183429 0.241647 0.453343 0.352574 -0.534774 -0.167449 -0.138085 -0.139111 -0.214719 -0.149450 -0.032591 -0.037058 -0.032632 -0.021480 0.00000 -1.42783663e-01 1.26073811e-01 2.14836679e-05 2.55818957e+02 4.50004902e+00 1.82436084e+02 -1.15107166e-03 6.41247471e-04 6.62075325e+01 -11.8650 -4.7653 -0.0002 0.0002 0.0008 10.5185 88.9133 100.3685 143.2407 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 88.9027 100.3668 143.2386 215.9514 243.4565 246.4178 285.6647 303.8838 401.4132 415.7601 423.9544 436.0966 494.9141 516.6589 541.3361 559.4734 613.6091 614.0487 641.2386 702.0499 738.8954 760.1136 771.8505 774.1408 811.7328 860.6494 864.8642 890.0751 919.0515 954.9170 962.7715 987.7048 991.1853 991.5393 997.1388 1040.3070 1042.2186 1051.9695 1072.4264 1105.7783 1152.2083 1176.6454 1181.8769 1223.0214 1254.0870 1263.1430 1293.3301 1317.1009 1376.8325 1396.6815 1402.5681 1405.1484 1435.8809 1444.7750 1454.1985 1472.8793 1482.5062 1498.7817 1534.9703 1578.6357 1611.8864 1621.3795 1633.6790 2971.2130 3045.2776 3085.1201 3114.9010 3120.4286 3126.3148 3131.3701 3140.4511 3148.2143 3156.4360 3163.7319 3168.1122 3.5659 3.9286 3.4528 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6.3324 6.3863 6.4232 6.4831 6.4983 0.0548 0.7044 3.8679 0.0740 0.3906 0.9759 0.5685 0.0322 1.1689 3.2121 0.5488 4.8879 1.1811 3.6635 0.2657 0.4298 0.0015 4.1358 1.9433 0.6427 43.5786 90.7857 33.9251 0.0370 0.7547 0.2114 6.2026 7.2962 12.6408 0.1145 7.6845 0.1741 0.0243 3.8502 4.3576 10.3988 2.6241 7.9380 0.1876 2.6583 3.3261 0.7305 0.2696 3.4541 10.9631 0.5699 0.2502 0.7225 5.1689 2.4202 15.5379 4.2611 8.0431 11.6569 1.7241 14.5247 6.8411 18.3675 0.9781 0.4126 4.5344 0.6852 8.4764 38.4185 20.0357 18.2342 14.8151 8.2421 0.0079 9.2858 20.4285 9.8941 24.6342 60.5574 21.9403 6 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 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.43 0.00 0.00 0.37 0.09 -0.05 -0.25 -0.09 0.05 -0.25 0.00 0.00 -0.17 0.00 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