Gaussian 09 GINC-KIMIK2030 CBGUSER 000013256 EM64L-G09RevD.01 21-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:13,15,14,12,10,11,8,9,7,6,5,4,3,2,1/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:27C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s3;s2;s5;s4;s8s10;s5;s9;s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10017.inp" -scrdir="/scratch/" chk=000013256.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 000013256 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 6 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 2 3 5 4 9 6 8 7 11 10 13 7 16 17 12 18 14 19 12 20 15 21 22 23 24 25 15 26 27 1.4399 1.4194 1.4174 1.4194 1.4176 1.3973 1.4054 1.3972 1.4054 1.3975 1.4964 1.391 1.0885 1.0884 1.3914 1.0886 1.3974 1.0717 1.3863 1.0872 1.3915 1.0886 1.0857 1.0985 1.0945 1.0945 1.3861 1.0865 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 6 2 2 7 1 1 10 3 3 7 4 4 6 3 3 12 2 2 14 5 5 12 4 4 15 8 8 10 5 5 5 23 23 24 9 9 15 11 11 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 5 5 4 9 9 6 8 8 7 11 11 10 13 13 7 16 16 6 17 17 12 18 18 14 19 19 12 20 20 15 21 21 10 22 22 23 24 25 24 25 25 15 26 26 14 27 27 119.2071 124.121 116.6718 119.1799 124.1461 116.674 119.9353 120.5823 119.4824 119.9493 120.5758 119.4749 122.1672 126.4401 111.3927 120.8607 120.6965 118.4428 120.8677 120.6944 118.4379 121.0268 120.5372 118.436 122.1661 126.5326 111.3013 119.9834 122.1362 117.8804 121.027 120.5448 118.4282 119.5685 120.1342 120.2973 112.2453 111.1821 111.1868 103.8272 103.8392 114.1381 119.9831 120.0663 119.9506 119.5741 120.1612 120.2647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 5 5 2 2 3 3 1 1 9 9 1 1 4 4 1 1 8 8 1 1 6 6 2 2 11 11 2 2 7 7 1 1 13 13 1 1 1 10 10 10 3 3 16 16 3 3 18 18 2 2 19 19 5 5 20 20 4 4 21 21 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 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 9 9 9 9 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 13 13 7 7 7 7 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 4 9 4 9 6 8 6 8 10 13 10 13 7 11 7 11 14 19 14 19 7 16 7 16 12 18 12 18 6 17 6 17 15 21 15 21 12 20 12 20 23 24 25 23 24 25 4 17 4 17 10 22 10 22 15 26 15 26 8 22 8 22 14 27 14 27 11 27 11 27 0.0046 180.0 -179.9954 0.0 0.0047 -179.9905 -179.9953 0.0095 179.9952 0.0048 -0.0048 -179.9952 -0.0093 179.9907 179.995 -0.0051 180.0 0.0133 -0.0045 -179.9912 -0.0096 179.994 179.9857 -0.0107 -0.0001 179.9939 -179.9954 -0.0014 0.0047 -179.9954 -179.9953 0.0046 0.0002 -179.9986 -179.9998 0.0014 -0.0094 -179.9938 179.9823 -0.0021 179.9987 -64.189 64.1685 0.0075 115.8197 -115.8227 0.0049 -179.995 -179.9986 0.0015 -0.0144 179.9971 179.9915 0.003 0.0191 180.0 -179.9924 -0.0115 0.0189 -179.9926 -179.996 -0.0075 0.0143 179.9967 -179.9869 -0.0045 -0.0237 179.994 179.9954 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6192 LenP2D= 21498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.70D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00814 0.01512 0.01742 0.01779 0.01816 0.01935 0.01948 0.01988 0.01993 0.02056 0.02060 0.02107 0.02110 0.02141 0.02154 0.02176 0.02189 0.02191 0.02198 0.02200 0.02238 0.02239 0.06575 0.07374 0.13361 0.15643 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16041 0.16066 0.16141 0.22015 0.22080 0.22348 0.22702 0.23599 0.24187 0.24768 0.24895 0.24979 0.32128 0.32711 0.34169 0.34273 0.34297 0.34973 0.34981 0.34989 0.34998 0.35175 0.35259 0.35312 0.35377 0.36750 0.37536 0.39112 0.39902 0.40589 0.41956 0.43407 0.44316 0.44872 0.45475 0.45649 0.45990 0.46281 0.46678 0.47358 0.48929 0.79580 RFO step: Lambda=-2.68145687D-06. 1 2 0.00071864 0.00000021 0.00000029 0.00000023 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 2.79972 2.75049 2.74526 2.74632 2.71140 2.73079 2.69667 2.72582 2.70020 2.66991 2.87975 2.59920 2.07184 2.07162 2.63493 2.07164 2.65228 2.05122 2.67788 2.07184 2.64182 2.07259 2.06951 2.08441 2.08981 2.08981 2.68293 2.07092 2.06970 2.04638 2.19939 2.03742 2.08146 2.18237 2.01935 2.11294 2.12076 2.04949 2.10531 2.10868 2.06920 2.08410 2.19390 2.00519 2.11805 2.05890 2.10624 2.10224 2.06983 2.11112 2.10595 2.06909 2.10814 2.13948 2.10574 2.03796 2.14681 2.06267 2.07370 2.12001 2.06313 2.10004 2.07132 2.11312 2.09874 1.91177 1.96161 1.96161 1.86968 1.86968 1.88499 2.10881 2.08027 2.09410 2.07003 2.10820 2.10495 0.00003 -3.14156 -3.14156 0.00003 -0.00001 -3.14158 3.14158 0.00001 3.14158 0.00004 -0.00001 -3.14155 -0.00003 3.14156 3.14156 -0.00003 3.14159 0.00004 0.00000 -3.14155 -0.00002 3.14158 3.14155 -0.00002 0.00002 3.14158 -3.14156 0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 -3.14157 3.14153 -0.00002 3.14153 -1.06551 1.06537 -0.00001 2.07613 -2.07617 0.00002 -3.14157 -3.14158 0.00000 -0.00004 3.14158 3.14158 0.00001 0.00005 -3.14158 -3.14158 -0.00003 0.00003 -3.14158 3.14159 -0.00003 0.00004 3.14158 -3.14155 0.00000 -0.00007 3.14157 3.14156 0.00002 -0.00042 -0.00063 -0.00015 -0.00056 0.00014 0.00001 0.00003 -0.00002 0.00004 -0.00027 -0.00037 -0.00002 -0.00004 -0.00004 0.00002 -0.00003 -0.00022 -0.00002 -0.00004 -0.00001 -0.00016 -0.00002 -0.00005 0.00007 -0.00004 -0.00004 0.00006 -0.00005 -0.00002 0.00013 -0.00019 0.00006 0.00006 -0.00017 0.00011 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00010 -0.00008 -0.00002 -0.00011 -0.00006 0.00017 -0.00010 -0.00006 0.00016 -0.00007 0.00001 0.00006 -0.00007 -0.00002 0.00009 -0.00010 0.00008 0.00003 -0.00004 0.00004 0.00000 -0.00002 0.00008 -0.00006 0.00012 -0.00001 -0.00002 -0.00007 -0.00007 0.00004 -0.00005 0.00012 -0.00007 0.00003 0.00004 -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 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 -0.00047 -0.00035 -0.00043 0.00001 -0.00029 -0.00012 -0.00026 -0.00013 0.00004 -0.00007 0.00010 -0.00009 -0.00010 -0.00012 -0.00008 -0.00010 -0.00012 -0.00017 -0.00015 -0.00014 -0.00008 -0.00010 -0.00025 -0.00006 -0.00006 -0.00020 -0.00013 -0.00010 0.00023 -0.00031 0.00008 -0.00003 -0.00015 0.00019 -0.00007 0.00001 0.00006 -0.00001 -0.00005 0.00006 0.00008 -0.00016 0.00008 -0.00011 0.00024 -0.00013 -0.00001 0.00019 -0.00019 -0.00003 0.00029 -0.00026 -0.00014 0.00068 -0.00054 -0.00019 0.00050 -0.00031 -0.00007 0.00035 -0.00028 0.00006 -0.00012 0.00005 0.00039 0.00011 0.00011 -0.00081 -0.00081 0.00092 -0.00008 0.00020 -0.00011 0.00015 -0.00008 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00069 0.00068 0.00001 -0.00068 0.00069 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00053 -0.00126 0.00016 -0.00111 0.00051 0.00038 0.00022 0.00029 0.00024 -0.00069 -0.00120 -0.00022 -0.00004 -0.00005 0.00009 -0.00003 -0.00046 -0.00008 0.00008 0.00011 -0.00033 0.00001 -0.00005 0.00039 -0.00006 -0.00006 0.00035 -0.00003 0.00002 0.00004 0.00003 -0.00008 0.00008 -0.00020 0.00013 0.00025 0.00024 -0.00049 0.00026 0.00015 -0.00041 0.00023 0.00022 -0.00045 -0.00027 -0.00097 0.00124 -0.00036 -0.00086 0.00122 -0.00021 -0.00034 0.00055 -0.00013 -0.00089 0.00102 -0.00013 -0.00015 0.00028 -0.00013 -0.00008 0.00021 -0.00006 0.00062 -0.00055 0.00032 -0.00005 -0.00007 0.00013 0.00013 -0.00046 -0.00006 0.00062 -0.00056 0.00004 0.00037 -0.00041 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00003 -0.00005 0.00004 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00008 0.00002 0.00002 0.00037 -0.00032 -0.00005 0.00030 -0.00039 -0.00001 -0.00002 0.00001 0.00000 0.00007 0.00002 0.00003 -0.00002 -0.00009 -0.00002 -0.00004 0.00004 -0.00007 -0.00002 -0.00001 0.00004 -0.00006 0.00002 -0.00006 0.00001 0.00010 0.00003 0.00003 -0.00005 -0.00103 -0.00173 -0.00019 -0.00155 0.00053 0.00009 0.00010 0.00003 0.00011 -0.00065 -0.00127 -0.00012 -0.00013 -0.00015 -0.00003 -0.00010 -0.00056 -0.00020 -0.00009 -0.00004 -0.00047 -0.00007 -0.00016 0.00015 -0.00012 -0.00012 0.00015 -0.00016 -0.00008 0.00028 -0.00028 0.00000 0.00005 -0.00036 0.00031 0.00017 0.00025 -0.00043 0.00025 0.00010 -0.00035 0.00031 0.00006 -0.00037 -0.00038 -0.00073 0.00111 -0.00036 -0.00067 0.00103 -0.00024 -0.00005 0.00029 -0.00027 -0.00021 0.00048 -0.00032 0.00035 -0.00003 -0.00020 0.00027 -0.00007 0.00000 0.00050 -0.00050 0.00071 0.00006 0.00004 -0.00068 -0.00068 0.00047 -0.00014 0.00082 -0.00068 0.00019 0.00029 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00006 0.00002 0.00002 -0.00032 0.00036 -0.00004 -0.00038 0.00030 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00007 -0.00002 -0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00008 0.00002 0.00002 -0.00003 2.79869 2.74877 2.74507 2.74478 2.71193 2.73088 2.69677 2.72585 2.70031 2.66926 2.87848 2.59908 2.07171 2.07147 2.63490 2.07154 2.65171 2.05101 2.67779 2.07180 2.64135 2.07252 2.06935 2.08456 2.08969 2.08969 2.68308 2.07076 2.06963 2.04666 2.19911 2.03742 2.08150 2.18201 2.01967 2.11311 2.12101 2.04906 2.10556 2.10878 2.06885 2.08441 2.19396 2.00482 2.11767 2.05817 2.10735 2.10187 2.06916 2.11215 2.10571 2.06904 2.10843 2.13921 2.10553 2.03844 2.14649 2.06302 2.07367 2.11982 2.06340 2.09997 2.07132 2.11362 2.09824 1.91248 1.96166 1.96165 1.86900 1.86901 1.88545 2.10867 2.08109 2.09343 2.07022 2.10850 2.10447 0.00003 -3.14156 -3.14156 0.00004 -0.00001 3.14158 3.14157 -0.00001 -3.14158 0.00000 0.00002 -3.14158 -0.00003 3.14158 3.14156 -0.00002 -3.14157 0.00002 0.00002 -3.14157 -0.00001 3.14159 3.14158 -0.00001 -0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14158 0.00000 0.00001 -3.14159 -3.14157 0.00002 0.00000 3.14158 -3.14159 0.00000 3.14154 -1.06583 1.06573 -0.00006 2.07575 -2.07587 0.00001 -3.14159 -3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 -0.00002 3.14159 3.14158 0.00000 -0.00001 3.14159 3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000630 0.000103 0.002366 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436295e-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 6 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 2 3 5 4 9 6 8 7 11 10 13 7 16 17 12 18 14 19 12 20 15 21 22 23 24 25 15 26 27 1.4816 1.4555 1.4527 1.4533 1.4348 1.4451 1.427 1.4424 1.4289 1.4129 1.5239 1.3754 1.0964 1.0963 1.3943 1.0963 1.4035 1.0855 1.4171 1.0964 1.398 1.0968 1.0951 1.103 1.1059 1.1059 1.4197 1.0959 1.0952 -DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0 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 6 2 2 7 1 1 10 3 3 7 4 4 6 3 3 12 2 2 14 5 5 12 4 4 15 8 8 10 5 5 5 23 23 24 9 9 15 11 11 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 5 5 4 9 9 6 8 8 7 11 11 10 13 13 7 16 16 6 17 17 12 18 18 14 19 19 12 20 20 15 21 21 10 22 22 23 24 25 24 25 25 15 26 26 14 27 27 117.2489 126.0156 116.7355 119.2588 125.0408 115.7004 121.0624 121.5107 117.427 120.6251 120.8186 118.5563 119.4103 125.701 114.8887 121.3556 117.9661 120.6784 120.4492 118.5925 120.9583 120.6623 118.5504 120.7873 122.5832 120.65 116.7668 123.0034 118.1824 118.8142 121.4679 118.2086 120.3236 118.6779 121.0731 120.249 109.5365 112.3917 112.3922 107.125 107.125 108.0018 120.826 119.1908 119.9832 118.604 120.7912 120.6048 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 5 5 2 2 5 5 2 2 3 3 1 1 9 9 1 1 4 4 1 1 8 8 1 1 6 6 2 2 11 11 2 2 7 7 1 1 13 13 1 1 1 10 10 10 3 3 16 16 3 3 18 18 2 2 19 19 5 5 20 20 4 4 21 21 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 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 9 9 9 9 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 13 13 7 7 7 7 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 4 9 4 9 6 8 6 8 10 13 10 13 7 11 7 11 14 19 14 19 7 16 7 16 12 18 12 18 6 17 6 17 15 21 15 21 12 20 12 20 23 24 25 23 24 25 4 17 4 17 10 22 10 22 15 26 15 26 8 22 8 22 14 27 14 27 11 27 11 0.0019 -179.9982 -179.9979 0.002 -0.0003 180.0007 179.9995 0.0005 -180.0008 0.0023 -0.0006 -179.9975 -0.0019 179.9984 179.9982 -0.0016 -180.0001 0.0024 -0.0002 -179.9977 -0.0013 179.9996 179.9977 -0.0014 0.0009 -180.0005 -179.9982 0.0005 0.0003 -179.9994 180.0 0.0003 0.0006 -179.9997 -179.9992 0.0005 -0.0006 180.0015 -180.0034 -0.0013 179.9962 -61.0492 61.0412 -0.0008 118.9538 -118.9558 0.0014 -179.9989 -179.9996 0.0002 -0.002 -180.0008 -180.0006 0.0006 0.003 180.0007 180.0006 -0.0017 0.0019 180.0007 179.9998 -0.0014 0.0022 -180.0005 -179.9975 -0.0002 -0.004 -180.0013 179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,15,14,12,10,11,8,9,7,6,5,4,3,2,1/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:27C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s3;s2;s5;s4;s8s10;s5;s9;s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439932 0.000000 1.419416 2.466339 0.000000 2.465999 1.419420 2.824606 0.000000 1.417446 2.524353 2.414567 3.793290 0.000000 2.438585 2.819719 1.397310 2.425150 3.703632 0.000000 2.819379 2.438668 2.425158 1.397203 4.234532 1.391007 0.000000 2.453528 3.759537 1.405413 4.229746 2.771297 2.420878 3.701124 0.000000 2.524738 1.417551 3.793807 2.414689 3.030717 4.234966 3.703757 4.975869 0.000000 2.463992 3.802191 2.799899 4.928322 1.397474 4.196883 5.070870 2.400320 4.427632 0.000000 3.759216 2.453414 4.229698 1.405367 4.975351 3.700992 2.420654 5.634564 2.771237 6.210849 0.000000 2.844914 4.284280 2.434557 5.104450 2.410627 3.701292 4.859182 1.391404 5.235481 1.386304 6.487561 0.000000 2.601559 3.114022 3.843895 4.530128 1.496399 5.033262 5.306869 4.256767 2.899410 2.391170 5.439154 3.698413 0.000000 3.802362 2.463989 4.928648 2.799982 4.427529 5.071088 4.196854 6.211194 1.397381 5.823925 2.400307 6.589830 4.191615 0.000000 4.284123 2.844769 5.104533 2.434573 5.235070 4.859184 3.701155 6.487672 2.410408 6.589566 1.391465 7.126208 5.308328 1.386149 0.000000 3.431326 3.907843 2.165657 3.398125 4.578843 1.088467 2.135862 2.660222 5.322219 4.829419 4.555717 4.048606 5.983312 6.120680 5.804371 0.000000 3.907475 3.431329 3.398105 2.165514 5.321762 2.135785 1.088438 4.555856 4.578837 6.120466 2.659892 5.804379 6.382613 4.829236 4.048344 2.427745 0.000000 3.442354 4.635918 2.171378 4.860702 3.859729 2.660858 4.048876 1.088583 5.932239 3.377375 6.237740 2.136236 5.343088 7.099360 7.230180 2.434484 4.709676 0.000000 2.882750 2.228570 4.282949 3.432950 2.860758 4.981967 4.646446 5.270845 1.071661 4.208152 3.834025 5.246709 2.214573 2.046740 3.314130 6.064581 5.580396 6.305593 0.000000 3.457119 4.700209 3.886740 5.915970 2.179743 5.283426 6.140838 3.373018 5.108461 1.087192 7.145551 2.124481 2.565533 6.496115 7.396000 5.891993 7.198016 4.252961 4.684845 0.000000 4.635652 3.442350 4.860716 2.171446 5.931794 4.048783 2.660747 6.237820 3.859700 7.099102 1.088617 7.230150 6.493962 3.377302 2.136235 4.709549 2.434221 6.695256 4.921005 8.077115 0.000000 3.930623 5.369878 3.416730 6.158817 3.397504 4.571488 5.816245 2.152112 6.302223 2.149248 7.550463 1.085719 4.540039 7.665481 8.211184 4.731065 6.704487 2.454890 6.257257 2.442549 8.262258 0.000000 3.498339 4.186880 4.573787 5.594730 2.165748 5.865677 6.286310 4.691277 3.978800 2.438645 6.535942 3.824467 1.098487 5.230280 6.389091 6.739443 7.371658 5.740657 3.204572 2.120370 7.587145 4.454550 0.000000 2.966853 3.185164 4.257968 4.556981 2.149599 5.332818 5.453093 4.799779 2.729501 3.107926 5.319470 4.346120 1.094514 3.885459 5.053750 6.317198 6.493934 5.871864 1.970484 3.284733 6.381858 5.199717 1.726073 0.000000 2.966793 3.185021 4.257924 4.556781 2.149649 5.332766 5.452959 4.799719 2.729326 3.107986 5.319178 4.346033 1.094503 3.885266 5.053404 6.317181 6.493790 5.871783 1.970522 3.284801 6.381552 5.199613 1.726206 1.837300 0.000000 4.679522 3.442532 5.900172 3.886427 5.079219 6.133462 5.283310 7.126109 2.157384 6.466189 3.386604 7.370501 4.537834 1.086459 2.146054 7.192122 5.898017 8.060137 2.331730 7.009799 4.272415 8.425436 5.475263 4.131531 4.131348 0.000000 5.369614 3.930368 6.158882 3.416816 6.301632 5.816321 4.571502 7.550547 3.396973 7.665050 2.152361 8.211088 6.286766 2.148672 1.085608 6.704586 4.731043 8.262309 4.191507 8.451663 2.455227 9.295839 7.349012 5.975798 5.975439 2.475712 0.000000 1.1776920 0.5370308 0.3697572 -9.89854 -9.89827 -9.89789 -9.89762 -9.89700 -9.89586 -9.89540 -9.89437 -9.89367 -9.88535 -0.81317 -0.77944 -0.74401 -0.71359 -0.69679 -0.67039 -0.65331 -0.62106 -0.57103 -0.56518 -0.54865 -0.52207 -0.47686 -0.46982 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1.23070 1.24956 1.27016 1.30254 1.32281 1.42121 1.45175 1.47419 1.49971 22.26304 22.47187 22.51432 22.57891 22.59640 22.61929 22.63032 22.66025 22.69317 22.71351 22.72246 22.78349 22.80089 22.81832 22.84413 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 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0.75145 0.55819 0.92685 0.94442 0.76200 0.08864 0.19865 0.24972 1.17436 0.81406 0.75493 0.51643 0.94748 0.93278 0.75258 0.15288 -0.03977 0.24063 1.17415 0.81417 0.72320 0.75182 0.94546 0.88235 0.92613 0.29186 0.16954 0.22920 1.17436 0.81404 0.75260 0.52663 0.93511 0.93969 0.75757 0.06012 0.11306 0.24747 1.17436 0.81409 0.75423 0.52371 0.94822 0.93008 0.75568 0.14981 -0.04801 0.24028 0.52002 0.23921 0.52004 0.23913 0.52029 0.23703 0.52740 0.22136 0.52133 0.23939 0.52023 0.23612 0.52167 0.24518 0.51750 0.23246 0.51378 0.24968 0.51378 0.24966 0.52144 0.24577 0.52147 0.24506 0.0574 -0.4563 -0.0002 0.4599 -76.5828 -75.1644 -93.7847 -0.6365 -0.0004 -0.0005 5.2612 6.6795 -11.9407 -0.6365 -0.0004 -0.0005 -4.7269 15.7948 0.0018 -0.5185 4.2601 -0.0101 -0.0485 0.8680 0.0030 0.0003 -2362.1317 -1199.3780 -111.3827 10.1715 -0.0129 11.5713 -0.0016 -0.0019 0.0001 -585.7211 -519.8243 -253.0571 -0.0049 0.0001 0.4557 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:13,15,14,12,10,11,8,9,7,6,5,4,3,2,1/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:27C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s3;s2;s5;s4;s8s10;s5;s9;s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481550 0.000000 1.455499 2.507610 0.000000 2.532143 1.453291 2.858385 0.000000 1.452728 2.614675 2.476157 3.904668 0.000000 2.525309 2.880543 1.445071 2.446086 3.817943 0.000000 2.912666 2.515646 2.459379 1.442443 4.360518 1.375437 0.000000 2.515152 3.835665 1.427016 4.283374 2.856024 2.454449 3.728398 0.000000 2.587413 1.434811 3.863417 2.445260 3.159572 4.309722 3.784138 5.093529 0.000000 2.474345 3.873905 2.802166 4.999872 1.412857 4.246004 5.131209 2.418406 4.565934 0.000000 3.848839 2.506295 4.286638 1.428883 5.116628 3.731496 2.468367 5.710450 2.808336 6.318929 0.000000 2.899122 4.376817 2.451534 5.179235 2.487032 3.744515 4.906687 1.394343 5.386783 1.417073 6.592095 0.000000 2.648859 3.213407 3.926736 4.661105 1.523900 5.166939 5.458612 4.371765 3.047137 2.476024 5.604122 3.820415 0.000000 3.871498 2.489481 4.993292 2.823737 4.562207 5.128722 4.265378 6.318955 1.403525 5.966157 2.422910 6.736383 4.353079 0.000000 4.384241 2.903747 5.179974 2.466093 5.397696 4.909845 3.763054 6.594191 2.455149 6.738240 1.397989 7.270925 5.499177 1.419745 0.000000 3.500288 3.976632 2.185450 3.447758 4.661416 1.096368 2.152360 2.633467 5.406051 4.828909 4.619143 4.026327 6.092381 6.196367 5.880567 0.000000 4.008793 3.496874 3.459750 2.189965 5.456667 2.155202 1.096254 4.609137 4.634889 6.195494 2.666215 5.871093 6.536370 4.862752 4.062602 2.498754 0.000000 3.494294 4.683223 2.175664 4.865629 3.952073 2.636038 4.010205 1.096265 6.021207 3.423472 6.256736 2.170436 5.467833 7.168294 7.283571 2.338615 4.697479 0.000000 2.852512 2.196550 4.281659 3.447992 2.887363 5.009137 4.695829 5.318710 1.085458 4.274224 3.892241 5.327933 2.281122 2.126103 3.413591 6.092623 5.619210 6.338257 0.000000 3.460098 4.765556 3.898533 5.989489 2.159013 5.342192 6.208548 3.406723 5.240824 1.096372 7.256796 2.169734 2.605418 6.638987 7.548418 5.902522 7.280126 4.325800 4.748372 0.000000 4.705331 3.485753 4.880638 2.173967 6.053972 4.026396 2.653888 6.264725 3.904909 7.173684 1.096766 7.288343 6.651567 3.425564 2.169219 4.723797 2.379540 6.653489 4.988999 8.159330 0.000000 3.994076 5.471923 3.451244 6.243047 3.469752 4.626064 5.870397 2.172506 6.463431 2.184257 7.663065 1.095138 4.659079 7.822586 8.364853 4.716011 6.779543 2.520707 6.349363 2.497220 8.325720 0.000000 3.526389 4.280978 4.628961 5.716606 2.159432 5.974233 6.416907 4.773247 4.139126 2.499127 6.700866 3.915302 1.103025 5.414946 6.593838 6.813659 7.507584 5.842483 3.306664 2.143613 7.740931 4.542730 0.000000 3.011617 3.255016 4.348403 4.664798 2.197542 5.465743 5.595826 4.936337 2.826122 3.226052 5.453399 4.500269 1.105880 3.998996 5.204125 6.436179 6.634294 6.015355 1.989778 3.373058 6.516456 5.358714 1.777076 0.000000 3.011574 3.254949 4.348360 4.664704 2.197548 5.465680 5.595738 4.936310 2.826082 3.226069 5.453290 4.500258 1.105881 3.998945 5.204024 6.436121 6.634197 6.015322 1.989837 3.373093 6.516338 5.358708 1.777077 1.789373 0.000000 4.746879 3.469589 5.971434 3.919539 5.210378 6.200817 5.361260 7.244908 2.161286 6.621678 3.419021 7.531486 4.694042 1.095882 2.184425 7.276240 5.940461 8.144133 2.426886 7.167084 4.337851 8.598321 5.669786 4.234085 4.234063 0.000000 5.479451 3.998965 6.243635 3.460996 6.473645 5.872887 4.640577 7.664201 3.447460 7.825273 2.172909 8.364682 6.487771 2.190555 1.095240 6.789461 4.748975 8.319172 4.309574 8.617177 2.512400 9.458206 7.569274 6.134827 6.134724 2.525017 0.000000 1.1334597 0.5156960 0.3552403 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 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= 6172 LenP2D= 21359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.82D-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 -577.776226343251 -577.871207832830 -0.094981489579 -577.999928660998 -0.128720828168 -577.996990979589 0.002937681409 -578.003377145074 -0.006386165485 -578.003727486684 -0.000350341611 -578.003734995869 -0.000007509184 -578.003737973371 -0.000002977502 -578.003790710318 -0.000052736948 -578.003790883904 -0.000000173586 -578.003790864254 0.000000019650 -578.003791001666 -0.000000137412 -578.003791007438 -0.000000005772 -578.003791007556 -0.000000000118 -578.003791007607 -0.000000000050 -578.003791007589 0.000000000018 -578.003791008 16 5.759635076953e+02 -3.127228395102e+03 1.080524309849e+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. 2.25945861e-02 -1.79515552e-01 -7.40340738e-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 0.004155058 -0.012339083 0.000005859 -0.000180858 -0.016803835 -0.000009767 0.013825160 -0.004496369 0.000001376 -0.012488982 -0.006009404 0.000000082 0.014494173 -0.025153113 -0.000009456 -0.034115235 0.026657247 -0.000001312 0.030114896 0.031690612 0.000006639 0.017630854 0.002725573 -0.000011554 -0.017033828 -0.009936182 0.000025460 0.000729384 0.001801325 -0.000019914 -0.017220221 -0.001390469 -0.000010832 0.011987167 0.020736539 0.000022829 0.002069335 -0.013856124 0.000025547 0.008965996 -0.010387168 -0.000032885 -0.016939016 0.017064058 0.000025899 0.004974425 0.003282136 -0.000001296 -0.005448202 0.002632000 0.000000022 -0.001340624 0.006376141 0.000000206 0.013273730 -0.002960004 -0.000000328 -0.001437492 -0.006880054 0.000003391 0.000337414 0.006429464 -0.000002149 0.006901490 0.001401847 -0.000002929 0.007663001 0.002805153 -0.000011951 -0.011118548 -0.003951389 0.000512875 -0.011106967 -0.003952475 -0.000515729 -0.001500875 -0.006055439 0.000005203 -0.007191236 0.000569010 -0.000005285 0.034115235 0.010485636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.021188231037 -578.021208846890 -0.000020615853 -578.021205650724 0.000003196167 -578.021211671816 -0.000006021092 -578.021210810813 0.000000861003 -578.021210998782 -0.000000187970 -578.021210991755 0.000000007027 -578.021211104309 -0.000000112554 -578.021211114129 -0.000000009820 -578.021211114190 -0.000000000061 -578.021211114229 -0.000000000039 -578.021211114235 -0.000000000005 -578.021211114 12 5.749135179271e+02 -3.094302114699e+03 1.064657341144e+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. (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 -9.922369 -9.921861 -9.920333 -9.915531 -9.915463 -9.905259 -9.904590 -9.904241 -9.903946 -9.903834 -9.903356 -9.902085 -9.901638 -9.901601 -9.894493 -0.799154 -0.770115 -0.735602 -0.707501 -0.690057 -0.665054 -0.650536 -0.620055 -0.563898 -0.562292 -0.543873 -0.518076 -0.477286 -0.465427 -0.440919 -0.431807 -0.421479 -0.395630 -0.382151 -0.379258 -0.377855 -0.365455 -0.362218 -0.347798 -0.346085 -0.337514 -0.321039 -0.315764 -0.306656 -0.287719 -0.281531 -0.275727 -0.252542 -0.233633 -0.202396 -0.189437 -0.067953 -0.060976 -0.025123 -0.007240 0.032727 0.085115 0.088620 0.103605 0.110356 0.112516 0.126543 0.129333 0.130685 0.135028 0.144485 0.148273 0.155430 0.169467 0.182821 0.184586 0.196401 0.211109 0.219288 0.227815 0.229871 0.236434 0.241897 0.249404 0.260049 0.270685 0.286958 0.287416 0.292149 0.312212 0.312691 0.326067 0.332694 0.338084 0.342022 0.342119 0.355572 0.364198 0.369724 0.370625 0.374084 0.374860 0.382502 0.391161 0.392390 0.401312 0.412568 0.414711 0.416228 0.428721 0.430893 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17436 0.81375 0.74424 0.54265 0.89970 0.90592 0.78358 -0.10661 -0.08107 0.22086 1.17436 0.81375 0.74831 0.50500 0.90324 0.91478 0.77269 -0.11570 -0.13273 0.21953 1.17436 0.81383 0.75480 0.44694 0.92520 0.91178 0.76610 -0.10946 -0.32443 0.21266 1.17435 0.81382 0.75417 0.45391 0.92308 0.91460 0.76699 -0.15684 -0.27208 0.20994 1.17441 0.81388 0.75374 0.41409 0.91548 0.89204 0.75736 -0.13649 -0.16133 0.20652 1.17437 0.81396 0.75025 0.57065 0.93852 0.92223 0.75830 0.16496 0.13145 0.25228 1.17436 0.81396 0.74988 0.57311 0.94185 0.92002 0.75930 0.19454 0.12164 0.25089 1.17437 0.81400 0.75178 0.56373 0.91550 0.94069 0.76259 0.08731 0.19200 0.25428 1.17436 0.81394 0.75227 0.55191 0.92912 0.93767 0.75452 0.02621 0.14092 0.25971 1.17440 0.81401 0.75395 0.54275 0.91650 0.92809 0.76453 0.09283 0.18647 0.25945 1.17438 0.81398 0.75164 0.56794 0.91549 0.94033 0.75870 0.08935 0.18560 0.25421 1.17439 0.81411 0.75345 0.53331 0.94202 0.91870 0.75296 0.14372 -0.02002 0.24319 1.17419 0.81421 0.72212 0.75788 0.94025 0.86938 0.92021 0.28348 0.16796 0.22643 1.17440 0.81409 0.75242 0.53813 0.92391 0.92969 0.75510 0.04632 0.10310 0.24990 1.17440 0.81413 0.75318 0.54208 0.94053 0.91691 0.75295 0.14398 -0.03282 0.24476 0.51651 0.24828 0.51618 0.24715 0.51689 0.24244 0.52278 0.23570 0.51757 0.25724 0.51672 0.24355 0.51629 0.25387 0.51381 0.24921 0.50922 0.25565 0.50922 0.25564 0.51659 0.25831 0.51622 0.25385 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 0.102621 0.196764 0.428219 0.418050 0.370307 -0.476968 -0.499560 -0.456220 -0.340641 -0.432977 -0.451608 -0.255834 -0.876115 -0.287055 -0.250092 0.235203 0.236669 0.240677 0.241515 0.225185 0.239731 0.229845 0.236983 0.235136 0.235144 0.225096 0.229926 0.00000 3.12105941e-02 -1.52951225e-01 -1.82958310e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0793 -0.3888 0.0000 0.3968 -76.0491 -74.7811 -94.8856 -0.5282 -0.0002 -0.0004 5.8561 7.1242 -12.9803 -0.5282 -0.0002 -0.0004 -5.0061 16.7848 0.0050 -0.0567 5.6639 -0.0004 -0.0264 1.3831 0.0015 0.0013 -2443.9951 -1244.8461 -113.5304 17.0819 0.0001 16.2971 0.0028 0.0034 0.0074 -607.9218 -543.6902 -264.0547 -0.0006 -0.0009 2.6616 0 -578.0212111 5.217E-9 1.698E-4 4.3538969,5.2966595,-9.6505564,-0.3926856,-0.000156,-0.0002703 C01 [X(C15H12)] 0.0312106 -0.1529512 -0.0000183 @ -0.000071216 0.000504976 0.000001293 0.000066573 0.000637781 -0.000001474 -0.000277987 -0.000667087 0.000000518 0.000403706 -0.000522541 -0.000000065 0.000015511 -0.000101406 -0.000003707 -0.000083401 0.000116680 -0.000000486 0.000040638 0.000092832 0.000000438 0.000052056 0.000102208 -0.000001755 -0.000219668 -0.000226314 0.000003912 -0.000186471 -0.000166407 -0.000002450 -0.000122921 -0.000049423 -0.000000816 -0.000032464 0.000042109 0.000003863 -0.000026245 0.000473517 0.000001738 0.000283921 -0.000152785 -0.000005264 0.000060443 0.000242214 0.000004513 0.000081657 -0.000086048 -0.000000079 -0.000063914 -0.000096819 0.000000077 -0.000032793 -0.000021387 0.000000017 0.000034184 0.000043237 -0.000000407 0.000013833 0.000023756 0.000000518 -0.000009460 -0.000032965 -0.000000523 -0.000038231 -0.000069588 -0.000000157 0.000003823 -0.000112397 0.000000143 0.000072315 -0.000003005 -0.000000759 0.000072421 -0.000001605 0.000001026 -0.000060301 0.000083583 0.000000290 0.000023993 -0.000053117 -0.000000403 180.16049999999996 AuxInfo=1/0/N:13,15,14,12,10,11,8,9,7,6,5,4,3,2,1/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:27C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s3;s2;s5;s4;s8s10;s5;s9;s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000013256 EM64L-G09RevD.01 21-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:13,15,14,12,10,11,8,9,7,6,5,4,3,2,1/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:27C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s3;s2;s5;s4;s8s10;s5;s9;s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10459.inp" -scrdir="/scratch/" chk=000013256-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 000013256 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| 0.000669 0.000169 0.002197 0.000857 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.712889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.7100484790 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:13,15,14,12,10,11,8,9,7,6,5,4,3,2,1/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:27C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s3;s2;s5;s4;s8s10;s5;s9;s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481550 0.000000 1.455498 2.507611 0.000000 2.532143 1.453291 2.858385 0.000000 1.452728 2.614674 2.476157 3.904667 0.000000 2.525309 2.880543 1.445071 2.446086 3.817943 0.000000 2.912666 2.515646 2.459379 1.442443 4.360518 1.375436 0.000000 2.515151 3.835664 1.427015 4.283374 2.856025 2.454449 3.728397 0.000000 2.587414 1.434811 3.863418 2.445260 3.159572 4.309722 3.784138 5.093529 0.000000 2.474344 3.873904 2.802166 4.999872 1.412858 4.246005 5.131209 2.418406 4.565933 0.000000 3.848839 2.506295 4.286638 1.428882 5.116627 3.731496 2.468367 5.710450 2.808336 6.318928 0.000000 2.899122 4.376817 2.451534 5.179235 2.487032 3.744515 4.906687 1.394344 5.386783 1.417073 6.592094 0.000000 2.648859 3.213406 3.926737 4.661105 1.523900 5.166939 5.458612 4.371766 3.047136 2.476024 5.604122 3.820415 0.000000 3.871499 2.489481 4.993292 2.823737 4.562207 5.128722 4.265378 6.318955 1.403525 5.966157 2.422911 6.736383 4.353079 0.000000 4.384241 2.903747 5.179974 2.466093 5.397696 4.909845 3.763054 6.594190 2.455149 6.738240 1.397989 7.270924 5.499176 1.419745 0.000000 3.500287 3.976632 2.185449 3.447758 4.661416 1.096368 2.152360 2.633466 5.406050 4.828909 4.619143 4.026326 6.092381 6.196367 5.880566 0.000000 4.008793 3.496874 3.459749 2.189965 5.456667 2.155201 1.096254 4.609136 4.634889 6.195494 2.666216 5.871093 6.536370 4.862753 4.062603 2.498754 0.000000 3.494294 4.683223 2.175663 4.865629 3.952074 2.636038 4.010204 1.096265 6.021207 3.423472 6.256735 2.170437 5.467833 7.168294 7.283571 2.338614 4.697478 0.000000 2.852512 2.196549 4.281659 3.447992 2.887362 5.009137 4.695828 5.318710 1.085457 4.274224 3.892241 5.327932 2.281121 2.126103 3.413591 6.092622 5.619210 6.338256 0.000000 3.460098 4.765555 3.898533 5.989489 2.159013 5.342193 6.208548 3.406724 5.240824 1.096372 7.256795 2.169734 2.605418 6.638988 7.548418 5.902522 7.280127 4.325801 4.748372 0.000000 4.705332 3.485754 4.880638 2.173967 6.053972 4.026396 2.653889 6.264725 3.904910 7.173684 1.096767 7.288343 6.651567 3.425565 2.169220 4.723798 2.379541 6.653489 4.988999 8.159330 0.000000 3.994076 5.471923 3.451244 6.243047 3.469753 4.626064 5.870396 2.172506 6.463431 2.184257 7.663065 1.095138 4.659079 7.822586 8.364853 4.716010 6.779543 2.520707 6.349362 2.497220 8.325720 0.000000 3.526389 4.280977 4.628961 5.716605 2.159431 5.974233 6.416906 4.773247 4.139125 2.499127 6.700865 3.915301 1.103025 5.414945 6.593838 6.813658 7.507584 5.842482 3.306664 2.143613 7.740931 4.542730 0.000000 3.011617 3.255016 4.348403 4.664798 2.197541 5.465743 5.595826 4.936337 2.826121 3.226051 5.453399 4.500269 1.105880 3.998996 5.204124 6.436178 6.634294 6.015354 1.989777 3.373059 6.516457 5.358714 1.777076 0.000000 3.011575 3.254948 4.348360 4.664704 2.197547 5.465680 5.595738 4.936310 2.826082 3.226069 5.453290 4.500257 1.105880 3.998945 5.204024 6.436120 6.634197 6.015322 1.989837 3.373093 6.516339 5.358708 1.777076 1.789373 0.000000 4.746879 3.469589 5.971435 3.919538 5.210377 6.200817 5.361260 7.244908 2.161286 6.621677 3.419021 7.531486 4.694042 1.095881 2.184425 7.276239 5.940462 8.144132 2.426886 7.167084 4.337852 8.598321 5.669785 4.234085 4.234063 0.000000 5.479451 3.998965 6.243636 3.460996 6.473645 5.872887 4.640577 7.664200 3.447460 7.825273 2.172909 8.364681 6.487770 2.190555 1.095240 6.789461 4.748976 8.319171 4.309574 8.617177 2.512400 9.458206 7.569273 6.134827 6.134724 2.525017 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:13,15,14,12,10,11,8,9,7,6,5,4,3,2,1/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:27C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s3;s2;s5;s4;s8s10;s5;s9;s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1334596 0.5156961 0.3552403 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= 21359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.82D-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 -577.815287696952 -577.898825949309 -0.083538252356 -578.009092629943 -0.110266680634 -578.007672030182 0.001420599761 -578.021006081840 -0.013334051658 -578.021177186704 -0.000171104864 -578.021191014272 -0.000013827568 -578.021196674960 -0.000005660688 -578.021215324069 -0.000018649109 -578.021215325939 -0.000000001869 -578.021215524596 -0.000000198657 -578.021215612814 -0.000000088218 -578.021215622464 -0.000000009650 -578.021215622780 -0.000000000316 -578.021215622794 -0.000000000014 -578.021215622796 -0.000000000002 -578.021215623 16 5.749134896008e+02 -3.094302058244e+03 1.064657304541e+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= 8.34D+02 2.06D+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= 9.90D+01 1.48D+00. 81 vectors produced by pass 2 Test12= 7.47D-15 1.19D-09 XBig12= 9.63D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 7.47D-15 1.19D-09 XBig12= 3.28D-04 1.80D-03. 58 vectors produced by pass 4 Test12= 7.47D-15 1.19D-09 XBig12= 3.33D-08 2.19D-05. 11 vectors produced by pass 5 Test12= 7.47D-15 1.19D-09 XBig12= 2.99D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.19D-09 XBig12= 1.82D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.354 -5.827 180.493 0.000 -0.002 66.189 557.461 -19.046 392.307 -0.001 -0.006 102.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448.300S 2017-04-21T01:52:47.000+02:00 -9.92237 -9.92186 -9.92033 -9.91553 -9.91546 -9.90526 -9.90459 -9.90424 -9.90395 -9.90383 -9.90336 -9.90209 -9.90164 -9.90160 -9.89450 -0.79915 -0.77012 -0.73560 -0.70750 -0.69006 -0.66505 -0.65054 -0.62006 -0.56390 -0.56229 -0.54387 -0.51808 -0.47729 -0.46543 -0.44092 -0.43181 -0.42148 -0.39563 -0.38215 -0.37926 -0.37786 -0.36546 -0.36222 -0.34780 -0.34609 -0.33751 -0.32104 -0.31576 -0.30666 -0.28772 -0.28153 -0.27573 -0.25254 -0.23363 -0.20240 -0.18944 -0.06795 -0.06098 -0.02512 -0.00724 0.03273 0.08511 0.08862 0.10360 0.11036 0.11252 0.12654 0.12933 0.13069 0.13503 0.14448 0.14827 0.15543 0.16947 0.18282 0.18458 0.19640 0.21111 0.21929 0.22781 0.22986 0.23643 0.24189 0.24940 0.26005 0.27068 0.28696 0.28741 0.29215 0.31221 0.31269 0.32607 0.33269 0.33809 0.34202 0.34212 0.35557 0.36420 0.36973 0.37063 0.37408 0.37486 0.38250 0.39116 0.39239 0.40132 0.41258 0.41471 0.41622 0.42872 0.43089 0.43591 0.44265 0.46888 0.48317 0.49478 0.49749 0.50106 0.51445 0.53706 0.54905 0.55843 0.58710 0.59898 0.61339 0.62254 0.62323 0.63701 0.65790 0.66052 0.69477 0.71134 0.73375 0.78736 0.81397 0.84381 0.85848 0.87501 0.91775 0.94539 0.94867 0.96776 0.98299 0.98923 1.00968 1.01581 1.02783 1.04704 1.08429 1.10183 1.11807 1.13983 1.16766 1.18972 1.21802 1.22174 1.24121 1.25640 1.28712 1.30515 1.41353 1.44720 1.47003 1.49476 22.26032 22.46534 22.50760 22.57143 22.58447 22.60491 22.62770 22.65138 22.68742 22.69593 22.70643 22.76017 22.78304 22.78911 22.79773 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 0.102705 0.196717 0.428267 0.418042 0.370208 -0.476963 -0.499572 -0.456236 -0.340721 -0.432910 -0.451607 -0.255822 -0.876126 -0.287042 -0.250098 0.235204 0.236669 0.240683 0.241530 0.225173 0.239738 0.229844 0.236992 0.235146 0.235154 0.225096 0.229929 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 0.102705 0.196717 0.428267 0.418042 0.370208 -0.241759 -0.262903 -0.215553 -0.099191 -0.207737 -0.211869 -0.025978 -0.168834 -0.061946 -0.020169 0.00000 3.45438625e-02 1.52264981e-01 1.90113878e-05 2.57353562e+02 -5.82708584e+00 1.80493017e+02 2.90749647e-05 -1.90431484e-03 6.61885233e+01 -3.8941 -0.0008 -0.0004 0.0008 8.1702 8.9106 22.5457 91.5379 184.4237 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 22.3790 91.5308 184.4233 228.4449 249.2931 270.9959 322.6306 347.2953 395.1549 415.8317 469.3949 479.3518 504.7784 509.7755 531.6408 548.4475 574.3350 611.7798 659.5498 713.6775 732.1168 750.5554 782.7586 786.3661 817.2932 832.6408 848.1262 885.5501 910.8541 954.7588 955.5817 976.0416 984.1082 986.7023 993.4703 1026.9181 1043.6277 1053.7919 1112.9435 1134.2619 1169.5514 1175.4496 1180.7959 1229.7769 1234.7905 1253.8283 1279.2761 1300.3606 1365.7450 1389.1132 1398.2300 1407.0063 1415.7551 1436.4779 1453.3893 1487.6637 1496.2372 1502.7994 1535.6250 1579.1524 1605.0279 1620.4101 1636.1006 2973.6028 3055.1876 3078.9919 3117.1172 3120.2031 3120.6488 3128.8382 3132.7109 3143.7766 3157.4440 3158.3093 3253.8697 3.1308 4.0386 3.5775 3.6845 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