Gaussian 09 GINC-KIMIK2067 CBGUSER 000272365 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.18716099999983 0 1 AuxInfo=1/0/N:21,22,16,17,19,18,20,14,15,10,12,11,13,8,9,3,4,6,7,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.1,22.4/rA:41P4O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29045.inp" -scrdir="/scratch/" chk=000272365.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272365 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 31 16 12 12 12 12 12 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 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 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 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 5 6 23 24 7 25 26 8 9 10 12 11 13 14 27 15 28 17 29 18 30 19 31 20 32 16 33 16 34 35 21 36 22 37 21 38 22 39 40 41 1.4998 1.892 1.892 1.8448 1.4906 1.1032 1.1095 1.4906 1.1095 1.1032 1.3946 1.3931 1.406 1.4052 1.4051 1.4061 1.3988 1.0898 1.4023 1.0972 1.3963 1.0913 1.3973 1.0871 1.3973 1.0871 1.3963 1.0913 1.4009 1.0876 1.3969 1.0885 1.0895 1.3989 1.0892 1.3979 1.0886 1.3979 1.0886 1.3989 1.0892 1.0873 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 6 6 23 1 1 1 7 7 25 1 1 8 3 3 10 4 4 11 5 5 14 5 5 15 6 6 17 7 7 18 6 6 19 7 7 20 8 8 16 9 9 16 14 14 15 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 23 24 23 24 24 7 25 26 25 26 26 8 9 9 10 12 12 11 13 13 14 27 27 15 28 28 17 29 29 18 30 30 19 31 31 20 32 32 16 33 33 16 34 34 15 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 113.9454 113.9425 115.2337 101.9649 105.2096 105.2087 106.6533 111.3961 108.9189 112.5858 111.3215 105.9785 106.6562 108.9213 111.393 111.3179 112.5865 105.9791 122.0072 116.608 121.3848 120.4736 120.1229 119.403 120.1204 120.4762 119.4028 119.2225 121.873 118.9046 119.2009 121.3991 119.4001 120.0848 120.1858 119.7164 120.1496 120.202 119.6472 120.1493 120.202 119.6474 120.0847 120.1865 119.7159 119.9697 120.1498 119.8805 119.953 119.8595 120.1874 120.2691 119.7764 119.9545 120.3633 119.6768 119.9596 120.2971 119.7543 119.9485 120.2972 119.7545 119.9482 120.3637 119.6767 119.9593 119.7015 120.1187 120.1794 119.7013 120.1798 120.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 23 23 24 24 1 1 25 25 26 26 1 1 9 9 1 1 8 8 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 5 5 27 27 5 5 28 28 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 14 27 14 27 15 28 15 28 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 16 33 16 33 16 34 16 34 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 15 35 15 35 14 35 14 35 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 -67.5529 169.2338 52.6933 169.2167 46.0034 -70.5371 59.6131 -63.6002 179.8593 67.5611 -52.6838 -169.2248 -169.2065 70.5486 -45.9923 -59.6023 -179.8471 63.6119 -179.9818 0.0173 53.6411 -126.3598 -53.6092 126.3899 78.2838 -101.986 -159.2473 20.4829 -40.4044 139.3258 102.0662 -78.2057 -139.2428 40.4852 -20.4013 159.3268 -179.9998 0.0014 0.0011 -179.9977 179.9999 -0.0003 -0.0009 179.9989 179.5748 -1.7388 -0.1574 178.5291 -179.5022 0.9007 0.2309 -179.3663 179.5007 -0.9012 -0.2302 179.3679 -179.5733 1.7395 0.1567 -178.5305 -0.0005 -179.9998 179.9983 -0.001 0.0001 179.9996 -179.9997 -0.0002 -0.1126 179.6789 -178.8052 0.9862 0.0349 179.9231 -179.5655 0.3228 -0.0349 -179.9229 179.5644 -0.3235 0.1128 -179.6787 178.8061 -0.9853 -0.0003 179.9999 179.999 -0.0007 0.0005 -179.9997 -179.999 0.0008 0.3092 -179.9313 -179.4816 0.2778 0.2349 179.9946 -179.6531 0.1066 -0.2353 -179.9946 179.6525 -0.1068 -0.3089 179.9312 179.4819 -0.2779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 13588 LenP2D= 42808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.94D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00233 0.00470 0.00571 0.00890 0.01531 0.01563 0.01653 0.02025 0.02032 0.02068 0.02072 0.02078 0.02083 0.02090 0.02096 0.02097 0.02103 0.02104 0.02104 0.02110 0.02110 0.02113 0.02117 0.02120 0.02121 0.02121 0.02123 0.02128 0.02134 0.02162 0.02266 0.04220 0.04693 0.05637 0.05805 0.06149 0.06441 0.06924 0.08726 0.09154 0.12737 0.12784 0.15738 0.15939 0.15984 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16012 0.16039 0.16213 0.17802 0.18311 0.20030 0.21688 0.21991 0.21999 0.22000 0.22000 0.22010 0.22012 0.22245 0.22914 0.23477 0.23571 0.23901 0.24966 0.25066 0.27346 0.32655 0.32738 0.33334 0.33383 0.33476 0.33989 0.34461 0.34671 0.34710 0.34839 0.34874 0.34904 0.34922 0.34977 0.34984 0.35037 0.35098 0.35127 0.35151 0.35174 0.35382 0.41413 0.41590 0.41617 0.41700 0.41922 0.42113 0.44931 0.45013 0.45266 0.45370 0.45710 0.45757 0.45918 0.45950 0.46108 0.46173 0.46507 0.48492 0.50293 RFO step: Lambda=-2.49065765D-08. 1 2 3 0.00200891 0.00000188 0.00000000 0.00000111 0.00000009 0.00000009 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.06234 3.61619 3.61624 3.52700 2.85998 2.08711 2.09068 2.86009 2.09070 2.08719 2.67256 2.67061 2.68508 2.67971 2.67967 2.68514 2.67058 2.07455 2.67030 2.07181 2.66754 2.07009 2.67084 2.07359 2.67086 2.07361 2.66756 2.07012 2.67401 2.07055 2.67234 2.07005 2.07091 2.67369 2.07089 2.67144 2.07099 2.67147 2.07099 2.67371 2.07090 2.07086 2.07086 1.97577 1.97541 1.96196 1.80994 1.86487 1.86473 1.96388 1.88174 1.81860 1.95351 1.94909 1.89027 1.96363 1.81857 1.88204 1.94912 1.95352 1.89023 2.13804 2.04164 2.10351 2.09936 2.10699 2.07682 2.10683 2.09953 2.07681 2.08923 2.11007 2.08388 2.08760 2.07324 2.12235 2.09956 2.08324 2.10001 2.10585 2.08755 2.08978 2.10578 2.08753 2.08988 2.09949 2.08313 2.10019 2.09390 2.09383 2.09546 2.09643 2.09156 2.09520 2.09571 2.09257 2.09491 2.10133 2.08830 2.09354 2.09531 2.09162 2.09626 2.09534 2.09159 2.09626 2.10140 2.08825 2.09353 2.08745 2.09830 2.09743 2.08744 2.09747 2.09826 -1.00132 3.11922 1.11322 3.13425 0.97160 -1.03440 1.16778 -0.99486 -3.00086 1.00357 -1.11085 -3.11692 -3.13176 1.03700 -0.96906 -1.16520 3.00356 0.99750 3.14059 -0.00121 0.96304 -2.17876 -0.96560 2.17578 1.14349 -1.99110 -3.01738 0.13122 -0.89467 2.25393 1.99404 -1.14052 -2.25117 0.89746 -0.12848 3.02014 3.14145 -0.00002 0.00007 -3.14139 -3.14145 0.00009 -0.00006 3.14147 3.13662 -0.03436 -0.01186 3.10035 -3.13557 0.00309 0.01294 -3.13159 3.13577 -0.00304 -0.01277 3.13160 -3.13684 0.03439 0.01167 -3.10028 -0.00001 -3.14159 3.14145 -0.00012 -0.00001 3.14158 -3.14154 0.00005 0.00228 3.13822 -3.10964 0.02630 0.00435 -3.13640 -3.14003 0.00241 -0.00440 3.13630 3.14013 -0.00236 -0.00218 -3.13817 3.10948 -0.02651 -0.00006 3.14158 3.14152 -0.00003 0.00007 -3.14157 -3.14153 0.00002 0.00640 -3.13861 -3.12953 0.00865 0.00529 -3.13972 -3.13714 0.00103 -0.00535 3.13966 3.13714 -0.00104 -0.00637 3.13864 3.12960 -0.00857 0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 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 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00014 -0.00020 0.00014 0.00008 0.00011 0.00011 -0.00018 -0.00018 -0.00006 -0.00010 0.00020 0.00016 0.00013 0.00015 -0.00013 -0.00011 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00005 -0.00002 -0.00012 -0.00008 -0.00009 -0.00004 0.00008 0.00007 0.00008 0.00007 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00002 -0.00002 0.00009 -0.00002 0.00010 -0.00007 0.00005 0.00006 -0.00006 0.00007 -0.00004 0.00009 -0.00003 0.00004 -0.00009 0.00013 -0.00023 -0.00025 0.00008 0.00003 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 0.00016 -0.00012 -0.00024 0.00004 0.00000 0.00020 -0.00006 0.00011 -0.00011 -0.00004 -0.00010 0.00016 0.00013 -0.00008 -0.00001 -0.00011 -0.00009 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00038 0.00043 0.00051 0.00026 0.00031 0.00039 0.00035 0.00040 0.00049 -0.00015 -0.00031 -0.00024 -0.00003 -0.00019 -0.00012 -0.00010 -0.00025 -0.00018 0.00002 0.00000 -0.00013 -0.00015 0.00013 0.00011 -0.00204 -0.00245 -0.00205 -0.00247 -0.00229 -0.00270 0.00239 0.00205 0.00265 0.00231 0.00245 0.00211 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00023 -0.00046 0.00017 -0.00005 0.00024 0.00019 -0.00017 -0.00022 -0.00018 -0.00016 0.00015 0.00017 0.00019 0.00044 -0.00014 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00013 0.00019 0.00009 -0.00004 -0.00004 -0.00006 -0.00006 0.00003 0.00004 0.00008 0.00009 0.00002 0.00013 -0.00024 -0.00013 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00004 0.00000 0.00013 -0.00008 0.00005 -0.00009 0.00004 0.00010 -0.00003 0.00010 -0.00004 0.00009 -0.00004 -0.00002 -0.00015 3.06247 3.61596 3.61599 3.52708 2.86000 2.08711 2.09071 2.86010 2.09073 2.08719 2.67255 2.67062 2.68511 2.67967 2.67962 2.68516 2.67058 2.07454 2.67028 2.07181 2.66752 2.07009 2.67085 2.07359 2.67087 2.07361 2.66754 2.07012 2.67399 2.07055 2.67233 2.07005 2.07090 2.67368 2.07088 2.67142 2.07099 2.67145 2.07099 2.67371 2.07090 2.07086 2.07086 1.97593 1.97557 1.96183 1.80969 1.86490 1.86473 1.96408 1.88168 1.81872 1.95340 1.94906 1.89018 1.96379 1.81870 1.88196 1.94911 1.95341 1.89014 2.13806 2.04160 2.10352 2.09934 2.10699 2.07684 2.10682 2.09951 2.07683 2.08920 2.11010 2.08389 2.08760 2.07320 2.12239 2.09954 2.08322 2.10004 2.10584 2.08755 2.08979 2.10577 2.08753 2.08988 2.09947 2.08311 2.10021 2.09392 2.09382 2.09545 2.09642 2.09156 2.09520 2.09571 2.09256 2.09491 2.10134 2.08830 2.09353 2.09530 2.09162 2.09626 2.09534 2.09159 2.09626 2.10140 2.08825 2.09353 2.08746 2.09830 2.09742 2.08745 2.09746 2.09827 -1.00094 3.11965 1.11374 3.13451 0.97191 -1.03400 1.16813 -0.99446 -3.00037 1.00342 -1.11116 -3.11715 -3.13179 1.03681 -0.96918 -1.16530 3.00331 0.99732 3.14061 -0.00121 0.96292 -2.17890 -0.96547 2.17590 1.14146 -1.99354 -3.01943 0.12875 -0.89696 2.25123 1.99643 -1.13846 -2.24852 0.89977 -0.12603 3.02226 3.14143 -0.00004 0.00007 -3.14139 -3.14143 0.00013 -0.00006 3.14150 3.13638 -0.03482 -0.01169 3.10030 -3.13533 0.00328 0.01277 -3.13180 3.13559 -0.00320 -0.01262 3.13178 -3.13666 0.03484 0.01152 -3.10017 -0.00002 -3.14159 3.14145 -0.00012 -0.00001 3.14159 -3.14156 0.00003 0.00224 3.13809 -3.10946 0.02639 0.00431 -3.13643 -3.14009 0.00235 -0.00437 3.13634 3.14021 -0.00227 -0.00216 -3.13804 3.10924 -0.02664 -0.00005 3.14158 3.14152 -0.00003 0.00006 -3.14157 -3.14153 0.00002 0.00630 -3.13857 -3.12953 0.00879 0.00521 -3.13967 -3.13723 0.00107 -0.00524 3.13962 3.13724 -0.00108 -0.00628 3.13860 3.12958 -0.00872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.007320 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.066930e-08 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 5 6 23 24 7 25 26 8 9 10 12 11 13 14 27 15 28 17 29 18 30 19 31 20 32 16 33 16 34 35 21 36 22 37 21 38 22 39 40 41 1.6205 1.9136 1.9136 1.8664 1.5134 1.1044 1.1063 1.5135 1.1064 1.1045 1.4143 1.4132 1.4209 1.418 1.418 1.4209 1.4132 1.0978 1.4131 1.0964 1.4116 1.0954 1.4133 1.0973 1.4134 1.0973 1.4116 1.0955 1.415 1.0957 1.4141 1.0954 1.0959 1.4149 1.0959 1.4137 1.0959 1.4137 1.0959 1.4149 1.0959 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 6 6 23 1 1 1 7 7 25 1 1 8 3 3 10 4 4 11 5 5 14 5 5 15 6 6 17 7 7 18 6 6 19 7 7 20 8 8 16 9 9 16 14 14 15 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 23 24 23 24 24 7 25 26 25 26 26 8 9 9 10 12 12 11 13 13 14 27 27 15 28 28 17 29 29 18 30 30 19 31 31 20 32 32 16 33 33 16 34 34 15 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 113.2032 113.1826 112.4119 103.7017 106.8491 106.8414 112.5222 107.8158 104.1982 111.9278 111.6748 108.3048 112.5079 104.1964 107.8327 111.6766 111.9283 108.3023 122.5005 116.9774 120.522 120.2847 120.7214 118.9928 120.7123 120.2939 118.9925 119.704 120.8984 119.3976 119.6106 118.7877 121.6016 120.2961 119.3607 120.3216 120.6563 119.6077 119.7357 120.6522 119.6065 119.7411 120.2917 119.3545 120.3319 119.9715 119.9674 120.0611 120.1164 119.8375 120.0462 120.0754 119.8952 120.0294 120.3976 119.6508 119.9508 120.0522 119.8412 120.1066 120.0542 119.8392 120.1066 120.4011 119.6479 119.9503 119.6023 120.2236 120.1738 119.6016 120.1764 120.2217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 23 23 24 24 1 1 25 25 26 26 1 1 9 9 1 1 8 8 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 5 5 27 27 5 5 28 28 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 14 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.18716099999983 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0.51932 0.25162 0.52002 0.24913 0.52002 0.24913 -0.0191 2.7697 -2.6400 3.8264 -135.2908 -127.2997 -129.2407 0.0074 0.0437 2.3782 -4.6804 3.3107 1.3697 0.0074 0.0437 2.3782 0.8899 60.4987 11.0909 -0.0546 31.6255 58.2845 -0.8281 23.9440 -3.4258 0.0025 -6643.7886 -2014.2769 -866.4946 -3.7093 19.3489 -1.2881 -1.2488 19.4829 -17.0738 -1480.9462 -1267.9836 -481.4432 -118.8186 6.5350 1.0959 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.18716099999983 AuxInfo=1/0/N:21,22,16,17,19,18,20,14,15,10,12,11,13,8,9,3,4,6,7,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.1,22.4/rA:41P4O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620523 0.000000 1.913605 2.954920 0.000000 1.913631 2.954597 3.009759 0.000000 1.866408 2.901012 3.035756 3.035626 0.000000 2.858503 3.425710 1.513435 4.392206 3.520427 0.000000 2.858340 3.426186 4.392119 1.513496 3.518341 5.648464 0.000000 2.884465 4.214894 3.521454 3.522573 1.414258 4.072137 4.071341 0.000000 2.806026 3.134448 4.117326 4.115841 1.413228 4.247427 4.243073 2.455089 0.000000 3.407587 3.278627 2.545250 5.076505 4.253493 1.420886 6.183197 5.111639 4.628525 0.000000 3.899304 4.663265 5.360051 2.548266 3.986386 6.614450 1.418018 4.149444 4.671497 7.305012 0.000000 3.898088 4.660891 2.548345 5.360312 3.985809 1.418040 6.613495 4.148058 4.672607 2.446011 7.388528 0.000000 3.405794 3.277114 5.076549 2.545449 4.247877 6.182108 1.420917 5.107789 4.619064 6.409928 2.446015 7.302226 0.000000 4.191300 5.343202 4.833021 4.833601 2.444999 5.142355 5.140439 1.413209 2.832285 6.126096 4.948269 4.947797 6.120394 0.000000 4.136798 4.540246 5.281472 5.280093 2.442824 5.281240 5.276475 2.829704 1.413063 5.729114 5.392088 5.393702 5.718798 2.451062 0.000000 4.686027 5.474348 5.576774 5.576289 2.820906 5.665134 5.661494 2.448971 2.449868 6.393004 5.514532 5.515374 6.384492 1.415024 1.414144 0.000000 4.689248 4.441351 3.842820 6.440784 5.219681 2.456661 7.495339 6.018184 5.351682 1.411601 8.577052 2.820438 7.673506 6.827160 6.247899 6.929152 0.000000 5.061183 5.545930 6.669553 3.848781 5.006951 7.857676 2.460102 5.228435 5.390195 8.438833 1.413346 8.650400 2.827550 5.795508 5.940930 6.128880 9.670481 0.000000 5.060371 5.543455 3.848794 6.669852 5.007949 2.460080 7.856973 5.228850 5.393466 2.827481 8.651337 1.413357 8.435669 5.797439 5.945437 6.132659 2.444659 9.858522 0.000000 4.687779 4.440802 6.440711 3.842956 5.213665 7.494321 2.456644 6.013558 5.341128 7.674322 2.820362 8.573719 1.411613 6.820020 6.235496 6.918579 8.876282 2.444647 9.666869 0.000000 5.390742 5.457101 4.357742 7.136831 5.551809 2.844315 8.248566 6.075949 5.705827 2.452671 9.188807 2.448955 8.603766 6.689629 6.355284 6.817776 1.414853 10.327082 1.413680 9.807414 0.000000 5.390415 5.458358 7.136616 4.357817 5.547854 8.248384 2.844328 6.072817 5.698206 8.606037 2.448904 9.186363 2.452735 6.684122 6.345618 6.809316 9.809501 1.413663 10.324988 1.414867 10.613006 0.000000 2.484947 3.848065 1.104450 3.110150 3.169959 2.181447 4.540611 3.186801 4.442462 3.468778 5.274602 2.661468 5.480058 4.469982 5.434749 5.446784 4.635174 6.651236 4.070612 6.812048 4.880197 7.321599 0.000000 2.434013 3.151054 1.106339 3.086923 3.945353 2.179746 4.510450 4.492849 4.994820 2.818844 5.613900 3.336035 5.064991 5.852145 6.244484 6.606587 4.168733 6.913649 4.537556 6.472924 4.873497 7.283973 1.792016 0.000000 2.434019 3.149572 3.088351 1.106352 3.945434 4.510870 2.179832 4.494494 4.993289 5.063436 3.335198 5.615518 2.820094 5.853295 6.243150 6.606429 6.471333 4.537072 6.914602 4.169698 7.283544 4.873751 3.312847 2.760854 0.000000 2.485240 3.848018 3.109121 1.104493 3.171394 4.540602 2.181540 3.189680 4.442884 5.479782 2.661189 5.275497 3.469095 4.472530 5.435494 5.448422 6.812348 4.070407 6.652462 4.635360 7.322525 4.880200 2.807527 3.309090 1.792033 0.000000 3.047117 4.589530 3.281300 3.283686 2.190858 4.070837 4.071907 1.097807 3.453988 5.285207 4.119209 4.116735 5.284173 2.173806 3.927470 3.439828 6.287038 5.347724 5.346643 6.285434 6.320353 6.319666 2.644740 4.157751 4.160896 2.648804 0.000000 2.875009 2.595903 4.307691 4.305432 2.165982 4.348541 4.343464 3.438221 1.096354 4.395559 4.994022 4.995735 4.384795 3.928357 2.195985 3.453580 5.084523 5.610945 5.614625 5.072793 5.659494 5.651289 4.869653 5.037395 5.034748 4.869236 4.347065 0.000000 3.219156 2.677844 2.744171 4.764547 4.411847 2.178358 5.764369 5.452886 4.739650 1.095445 7.005808 3.437148 5.789587 6.561145 5.981826 6.787259 2.180357 8.069449 3.922558 7.036824 3.446090 8.087409 3.815512 2.717111 4.614228 5.357824 5.639833 4.313903 0.000000 4.108590 5.181115 5.300150 2.755099 3.973769 6.575798 2.179986 3.759950 4.847228 7.452011 1.097299 7.179507 3.441308 4.493532 5.433859 5.280490 8.709345 2.177169 8.480602 3.917652 9.174778 3.441224 4.991416 5.640016 3.607522 2.407061 3.535200 5.377287 7.296341 0.000000 4.106329 5.177948 2.755254 5.300465 3.969934 2.180000 6.573999 3.755008 4.844233 3.441298 7.177961 1.097308 7.448518 4.488679 5.430613 5.276405 3.917737 8.477675 2.177245 8.704765 3.441313 9.170500 2.407619 3.608983 5.642926 4.992564 3.530140 5.375220 4.344409 6.811933 0.000000 3.215882 2.673251 4.764612 2.744327 4.404585 5.762223 2.178328 5.447809 4.728129 5.787724 3.437117 7.002019 1.095458 6.554196 5.969698 6.777262 7.033588 3.922637 8.064666 2.180489 8.082884 3.446223 5.358600 4.617036 2.719181 3.815865 5.637856 4.300453 5.040390 4.344370 7.292465 0.000000 5.062313 6.332709 5.490787 5.491906 3.438693 5.831452 5.830299 2.178212 3.927974 6.933294 5.461227 5.460318 6.928714 1.095690 3.443902 2.180853 7.607325 6.296825 6.298266 7.601264 7.333306 7.328578 4.938476 6.493064 6.494940 4.941507 2.499402 5.024029 7.437969 4.819093 4.814034 7.432280 0.000000 4.981851 5.100912 6.180099 6.178199 3.435662 6.047440 6.041840 3.925128 2.176464 6.302140 6.161597 6.163962 6.290303 3.443692 1.095424 2.179680 6.665583 6.532686 6.538299 6.651024 6.784991 6.773458 6.429652 7.111756 7.109714 6.429958 5.022889 2.532636 6.513611 6.307495 6.304796 6.499777 4.348927 0.000000 5.781751 6.529556 6.625231 6.624696 3.916785 6.636187 6.632319 3.441162 3.442528 7.349325 6.351537 6.352671 7.340323 2.179225 2.179877 1.095879 7.770120 6.834394 6.838788 7.758619 7.540455 7.530992 6.448225 7.671213 7.671015 6.449880 4.342218 4.362617 7.790705 6.072246 6.068269 7.780223 2.510084 2.511047 0.000000 5.372477 4.814145 4.717329 7.117923 5.989659 3.446834 8.075429 6.915719 5.957006 2.173501 9.226097 3.916272 8.076513 7.708207 6.862002 7.683746 1.095866 10.243786 3.438553 9.219549 2.179659 10.245488 5.599581 4.907835 7.080737 7.606545 7.248091 5.513443 2.506912 9.459803 5.013564 7.337752 8.543039 7.148721 8.504890 0.000000 5.942633 6.541736 7.482331 4.724067 5.661596 8.666234 3.449979 5.663145 6.026047 9.334882 2.177170 9.348499 3.923463 6.027855 6.368845 6.370024 10.544434 1.095923 10.559439 3.439858 11.114058 2.180308 7.347702 7.786849 5.454939 4.752938 5.753829 6.364606 9.034516 2.502937 9.080073 5.018506 6.375799 6.938955 6.941198 11.161192 0.000000 5.941284 6.538541 4.724126 7.482725 5.661187 3.449959 8.665062 5.662328 6.027291 3.923394 9.348869 2.177159 9.330929 6.028179 6.371079 6.371751 3.439866 10.558470 1.095923 10.539623 2.180324 11.110690 4.753272 5.455754 7.788430 7.349331 5.752066 6.366231 5.018429 9.082762 2.503009 9.029069 6.375835 6.942117 6.943498 4.347106 11.187323 0.000000 5.370370 4.812569 7.117921 4.717504 5.982255 8.073832 3.446820 6.909825 5.944213 8.076636 3.916203 9.221812 2.173486 7.699332 6.846851 7.670772 9.218372 3.438544 10.238765 1.095873 10.241887 2.179672 7.606422 7.083265 4.909192 5.599853 7.245624 5.499064 7.340679 5.013485 9.454417 2.507058 8.535340 7.130705 8.490663 9.439573 4.347102 11.154780 0.000000 6.437177 6.407882 5.453585 8.212966 6.501135 3.940163 9.289556 7.006819 6.519101 3.445463 10.220155 3.442854 9.599796 7.493876 7.040193 7.509130 2.182577 11.326982 2.180987 10.767917 1.095853 11.583195 5.956276 5.948237 8.364713 8.406046 7.300039 6.436814 4.351681 10.212292 4.346944 9.057716 8.108644 7.351740 8.134285 2.513611 12.105101 2.514210 11.159719 0.000000 6.436795 6.409216 8.212706 5.453659 6.496857 9.289299 3.940175 7.003219 6.510899 9.602298 3.442828 10.217320 3.445501 7.487553 7.029427 7.499509 10.770223 2.180998 11.324488 2.182569 11.583095 1.095852 8.404921 8.365302 5.948515 5.956278 7.298984 6.428074 9.062732 4.346878 10.207398 4.351803 8.103032 7.338702 8.123311 11.163789 2.514234 12.101106 2.513589 12.528812 0.000000 0.4481384 0.1643214 0.1397084 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 13388 LenP2D= 41609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.01D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1188.19941013436 -1188.08038156795 0.119028566407 -1188.45935122096 -0.378969653012 -1188.67380238688 -0.214451165918 -1188.72142147564 -0.047619088760 -1188.72917294278 -0.007751467132 -1188.73067485665 -0.001501913871 -1188.73074301832 -0.000068161673 -1188.73076679031 -0.000023771989 -1188.73076957464 -0.000002784335 -1188.73079644264 -0.000026867995 -1188.73080272586 -0.000006283226 -1188.73080036885 0.000002357012 -1188.73080311590 -0.000002747049 -1188.73080319500 -0.000000079099 -1188.73080319701 -0.000000002014 -1188.73080319715 -0.000000000141 -1188.73080319715 0.000000000004 -1188.73080319717 -0.000000000015 -1188.73080320 19 1.184411566841e+03 -6.505548252892e+03 2.270356244895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.53286993e-03 1.08966557e+00 -1.03866053e+00 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 15 8 6 6 6 6 6 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 1 1 1 1 1 1 1 -0.000746334 0.042171548 -0.108515257 0.000692386 -0.058124075 0.099832385 0.002598631 -0.006502095 -0.005128860 -0.002649251 -0.006500909 -0.005110863 0.000029197 -0.015059731 -0.000262136 0.006371454 -0.002986493 -0.009082912 -0.006499602 -0.002987903 -0.009003064 -0.000076953 0.003959701 -0.008039708 0.000114560 0.001009274 0.015611792 -0.003927940 -0.006842842 0.002945503 0.000454144 0.002159027 -0.001423371 -0.000504711 0.002121520 -0.001426368 0.003990461 -0.006855059 0.002891901 -0.000048788 0.005072240 -0.006616237 0.000053949 0.000451155 0.008551229 0.000001847 0.011280795 0.000633936 0.004495009 -0.005041424 0.008195423 -0.003778334 0.009795842 -0.003198137 0.003721293 0.009811010 -0.003248525 -0.004358804 -0.005058460 0.008260826 0.007955055 0.002928483 0.004745673 -0.007904966 0.002909377 0.004868270 -0.003056123 0.003786253 0.002044024 -0.004766832 0.001700941 0.004722376 0.004840937 0.001699568 0.004659114 0.003058587 0.003790569 0.001999493 -0.000030510 -0.003382101 -0.004106449 -0.000023853 -0.002843236 -0.003434973 -0.002005355 -0.002416585 -0.000330385 0.002514265 0.002405296 -0.005115301 -0.002570722 0.002413498 -0.005078739 0.002001958 -0.002394496 -0.000361014 -0.000032702 0.003391368 -0.004414285 0.000029285 0.001825357 0.004335644 0.000001646 0.004386391 0.000674369 0.002008607 -0.002418362 0.003349341 -0.002275872 0.004409793 -0.001446301 0.002250521 0.004414932 -0.001472462 -0.001957315 -0.002416784 0.003377460 0.004879199 0.001969892 0.002527344 -0.004848026 0.001966724 0.002589248 0.108515257 0.015481871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.75468861421 -1188.75472335371 -0.000034739494 -1188.75472186434 0.000001489371 -1188.75472364140 -0.000001777059 -1188.75472365933 -0.000000017931 -1188.75472366886 -0.000000009529 -1188.75472366935 -0.000000000493 -1188.75472366938 -0.000000000033 -1188.75472366939 -0.000000000004 -1188.75472367 9 1.183148012868e+03 -6.379854322810e+03 2.208289270534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.424603 -18.705888 -9.924320 -9.923910 -9.921494 -9.921480 -9.919057 -9.919048 -9.918829 -9.917750 -9.914876 -9.913430 -9.904415 -9.904406 -9.903590 -9.903587 -9.902314 -9.902311 -9.901120 -9.901115 -9.897309 -9.897272 -6.400021 -4.616372 -4.615384 -4.615225 -0.846874 -0.785673 -0.775699 -0.775615 -0.718060 -0.703837 -0.688470 -0.685066 -0.669908 -0.669851 -0.645537 -0.620951 -0.566873 -0.555842 -0.543019 -0.543003 -0.534299 -0.522308 -0.503325 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0.390913 0.395760 0.402457 0.405789 0.407990 0.416206 0.416881 0.418866 0.423240 0.430599 0.435740 0.442714 0.455101 0.456197 0.458156 0.465905 0.469155 0.477472 0.479915 0.498920 0.506033 0.510987 0.529432 0.535098 0.585877 0.591212 0.598166 0.603696 0.611551 0.620116 0.621087 0.623754 0.623886 0.634786 0.645154 0.648937 0.651553 0.668673 0.677888 0.701055 0.701920 0.719980 0.731717 0.734813 0.762102 0.779023 0.803026 0.816166 0.819967 0.866135 0.894433 0.898058 0.901952 0.912486 0.917476 0.921375 0.934180 0.936571 0.951026 0.953650 0.980402 0.986582 0.987522 1.012506 1.037970 1.038082 1.050350 1.057980 1.074756 1.109527 1.119316 1.119954 1.128399 1.152224 1.167653 1.171615 1.173494 1.226413 1.236537 1.269528 1.283561 1.317653 1.328017 1.332455 1.388087 1.490234 1.501894 1.504771 1.609589 4.822080 4.841871 4.871943 6.435082 22.302646 22.310455 22.349844 22.534011 22.540110 22.540335 22.546833 22.557958 22.561714 22.623017 22.626646 22.639373 22.664818 22.669135 22.669924 22.681717 22.689224 22.767609 22.780286 22.780514 41.545386 166.835558 106.131751 29.120045 15.954778 15.954246 15.954651 15.954679 15.955608 15.956315 15.955916 15.956232 15.955915 15.954885 15.955022 15.955123 15.955980 15.956018 15.956246 15.956275 15.955900 15.955941 15.954635 15.954654 15.600433 14.662808 14.667631 14.668830 2.589652 1.536234 1.507458 1.480635 1.581384 1.512187 1.634411 1.619302 1.605618 1.607559 1.641966 1.557745 1.642735 1.464093 1.432827 1.428496 1.518828 1.469690 1.455969 1.098428 1.007443 1.149778 1.187979 1.224991 1.373448 1.353620 1.320200 1.293203 1.170021 1.202577 1.344384 1.280583 1.197294 1.233083 1.253233 1.276548 1.301017 0.994028 1.294529 1.372732 1.056582 1.403603 1.408426 1.447923 1.735717 1.365183 1.732650 1.163319 1.140989 1.285342 1.211211 1.142984 1.338644 2.032212 1.932797 1.408920 1.374097 1.535103 1.365786 1.407325 1.465171 2.330305 1.667742 1.785426 1.470474 1.830162 1.393400 1.420552 1.645615 1.378146 1.298539 1.270140 1.233630 1.205308 1.138254 1.226934 1.160709 1.356859 1.284910 1.402521 1.162736 1.353710 1.258678 1.369303 1.319840 1.341246 1.271752 1.351238 1.026397 1.647909 1.131311 0.881747 1.026276 1.083984 1.249827 1.245821 1.211127 1.397939 1.177650 1.186930 1.408335 1.337905 1.406381 1.314162 1.255790 1.380980 1.372400 1.289424 1.433120 1.414822 1.658966 1.582374 1.396455 1.649909 1.667649 1.851822 1.882495 2.208635 1.683591 1.835306 1.785507 1.657322 1.643961 1.610646 1.732959 1.514059 1.536923 1.662229 1.755170 1.597259 1.825871 1.767228 1.918601 1.959857 2.057595 1.869703 2.193926 2.149388 1.766178 2.121271 2.010952 2.113061 2.100090 1.733043 1.988580 1.820390 1.881203 2.355915 1.930665 2.175737 2.281850 2.047676 2.951340 2.188776 2.082015 2.750697 3.005712 2.851747 1.996993 2.092180 1.825622 2.581734 1.930868 2.005190 2.313320 2.563355 2.772538 2.761701 2.371702 2.525571 2.428750 2.476214 2.718967 2.510379 2.676656 2.815756 2.841810 2.856901 2.964136 2.949133 2.952608 2.941642 2.973333 3.026407 2.954411 2.914366 3.110115 3.000334 2.988194 3.024450 3.017770 2.971743 2.902255 3.014277 2.701350 2.650082 2.733286 2.671691 2.648476 2.626560 2.597418 2.552351 2.819657 2.691621 2.694441 2.656215 2.750187 2.701581 2.731119 2.835327 2.898388 2.933969 2.910249 4.917370 11.534132 11.476886 11.508113 25.566175 57.409015 57.406822 57.406231 57.408724 57.408531 57.410466 57.407936 57.406367 57.405848 57.403049 57.401678 57.393780 57.392481 57.387282 57.389644 57.396312 57.394546 57.382180 57.381038 57.380732 105.846837 431.615658 1.183148012868D+03 PT5540S 2018-03-14T17:33:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P O C C C C C 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 H H H H H H H 1.101192 -0.653840 -0.883870 -0.883820 -0.126468 0.493129 0.493156 -0.283562 -0.296530 -0.355528 -0.382599 -0.382452 -0.355388 -0.246186 -0.208895 -0.230241 -0.229527 -0.233620 -0.233627 -0.229573 -0.248341 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1.11932 1.11995 1.12840 1.15222 1.16765 1.17162 1.17349 1.22641 1.23654 1.26953 1.28356 1.31765 1.32802 1.33246 1.38809 1.49023 1.50189 1.50477 1.60959 4.82208 4.84187 4.87194 6.43508 22.30265 22.31046 22.34984 22.53401 22.54011 22.54033 22.54683 22.55796 22.56171 22.62302 22.62665 22.63937 22.66482 22.66913 22.66992 22.68172 22.68922 22.76761 22.78029 22.78051 41.54539 166.83556 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 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85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.25693 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P O C C C C C 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 H H H H H H H 1.011651 -0.659673 -0.852894 -0.852555 -0.095521 0.516596 0.516376 -0.276601 -0.297954 -0.347708 -0.414303 -0.414022 -0.347803 -0.232458 -0.204995 -0.225128 -0.231089 -0.222792 -0.222850 -0.231174 -0.241332 -0.241351 0.237361 0.272146 0.272232 0.237266 0.223385 0.291517 0.270776 0.220697 0.220702 0.271164 0.230667 0.233925 0.231619 0.226542 0.223481 0.223480 0.226553 0.227035 0.227029 0.00000 -9.31924929e-03 1.04951542e+00 -1.19762266e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0237 2.6676 -3.0441 4.0476 -132.1711 -128.9971 -128.3796 -0.0186 0.0202 0.2220 -2.3218 0.8522 1.4697 -0.0186 0.0202 0.2220 0.7306 60.6377 10.8857 0.0719 32.0075 47.9013 -0.8371 21.8124 5.1404 -0.1074 -7169.6498 -2181.6416 -927.2836 -3.2199 21.4051 -0.4204 13.5213 21.9397 -4.6874 -1751.2782 -1398.1093 -509.0022 -161.9872 8.2807 2.1962 0 -1188.7547237 6.202E-9 9.585E-6 -1.7262052,0.6335541,1.0926511,-0.0138147,0.0150019,0.1650685 C01 [X(C20H19O1P1)] -0.0093192 1.0495154 -1.1976227 @ -0.000002935 -0.000013977 -0.000048494 0.000000270 -0.000016167 0.000049260 -0.000019418 0.000001688 0.000020430 0.000014724 0.000003118 0.000019565 -0.000000872 0.000026272 0.000002699 -0.000001132 0.000024736 -0.000015328 0.000004263 0.000022087 -0.000016538 0.000000110 -0.000007863 -0.000004335 -0.000002258 0.000007168 0.000003301 0.000009190 -0.000004809 -0.000002544 0.000006561 -0.000007379 0.000001592 -0.000004395 -0.000007197 0.000002788 -0.000009686 -0.000001823 -0.000009693 0.000000543 -0.000002805 0.000012612 -0.000000194 -0.000003374 -0.000007406 0.000000218 -0.000004013 0.000003891 -0.000004755 -0.000010346 -0.000004532 -0.000002245 -0.000003260 0.000001817 0.000003678 -0.000004800 0.000004417 0.000003950 -0.000011029 -0.000005126 -0.000010355 0.000005603 0.000002023 0.000009854 0.000006876 -0.000000979 -0.000002183 0.000004080 0.000001397 0.000005623 0.000000355 -0.000012501 -0.000004602 -0.000000669 -0.000013131 0.000004690 0.000004663 0.000001310 0.000000769 0.000003293 0.000005559 0.000000706 -0.000004928 -0.000001097 -0.000001915 0.000004265 0.000001149 -0.000001419 -0.000002635 -0.000000483 0.000002659 -0.000003644 0.000000857 0.000002023 0.000004536 0.000002656 0.000000543 0.000001549 0.000004734 -0.000000498 -0.000001975 0.000002650 -0.000000108 -0.000003232 0.000003851 -0.000001886 0.000000874 -0.000001083 0.000002163 -0.000000697 0.000001055 -0.000001693 -0.000000883 0.000003817 0.000000728 0.000001428 -0.000003491 -0.000000090 -0.000002631 -0.000001882 -0.000000628 -0.000002457 -0.000004785 287.18716099999983 AuxInfo=1/0/N:21,22,16,17,19,18,20,14,15,10,12,11,13,8,9,3,4,6,7,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.1,22.4/rA:41P4O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272365 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H19OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.18716099999983 0 1 AuxInfo=1/0/N:21,22,16,17,19,18,20,14,15,10,12,11,13,8,9,3,4,6,7,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.1,22.4/rA:41P4O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1761.inp" -scrdir="/scratch/" chk=000272365-Freq.chk nprocshared=4 mem=3GB #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 000272365 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 31 16 12 12 12 12 12 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 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 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 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 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| 0.000096 0.000018 0.041266 0.012786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.257791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.6623249778 266 616 266 81 81 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 41 41 41 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.18716099999983 AuxInfo=1/0/N:21,22,16,17,19,18,20,14,15,10,12,11,13,8,9,3,4,6,7,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.1,22.4/rA:41P4O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620523 0.000000 1.913604 2.954919 0.000000 1.913631 2.954597 3.009758 0.000000 1.866408 2.901012 3.035756 3.035626 0.000000 2.858503 3.425711 1.513436 4.392206 3.520428 0.000000 2.858340 3.426187 4.392118 1.513497 3.518342 5.648464 0.000000 2.884464 4.214894 3.521453 3.522572 1.414258 4.072137 4.071342 0.000000 2.806026 3.134449 4.117326 4.115841 1.413227 4.247428 4.243074 2.455090 0.000000 3.407587 3.278626 2.545250 5.076504 4.253493 1.420886 6.183197 5.111639 4.628525 0.000000 3.899304 4.663265 5.360050 2.548266 3.986386 6.614450 1.418018 4.149444 4.671498 7.305012 0.000000 3.898089 4.660891 2.548345 5.360312 3.985809 1.418040 6.613495 4.148058 4.672607 2.446010 7.388529 0.000000 3.405794 3.277114 5.076549 2.545449 4.247877 6.182109 1.420916 5.107789 4.619064 6.409928 2.446015 7.302226 0.000000 4.191299 5.343202 4.833020 4.833600 2.444998 5.142355 5.140439 1.413209 2.832285 6.126095 4.948268 4.947798 6.120393 0.000000 4.136797 4.540245 5.281471 5.280092 2.442823 5.281241 5.276475 2.829704 1.413062 5.729114 5.392088 5.393703 5.718798 2.451063 0.000000 4.686026 5.474348 5.576774 5.576289 2.820905 5.665135 5.661494 2.448970 2.449867 6.393004 5.514532 5.515375 6.384491 1.415024 1.414145 0.000000 4.689248 4.441350 3.842820 6.440784 5.219680 2.456661 7.495338 6.018184 5.351682 1.411601 8.577052 2.820438 7.673506 6.827159 6.247898 6.929152 0.000000 5.061182 5.545930 6.669552 3.848781 5.006950 7.857676 2.460102 5.228434 5.390195 8.438833 1.413345 8.650400 2.827549 5.795507 5.940929 6.128879 9.670481 0.000000 5.060371 5.543455 3.848794 6.669852 5.007949 2.460080 7.856973 5.228850 5.393466 2.827481 8.651337 1.413357 8.435669 5.797440 5.945438 6.132659 2.444660 9.858522 0.000000 4.687778 4.440802 6.440710 3.842956 5.213664 7.494321 2.456643 6.013558 5.341128 7.674322 2.820362 8.573719 1.411613 6.820019 6.235495 6.918578 8.876281 2.444647 9.666869 0.000000 5.390742 5.457101 4.357742 7.136830 5.551809 2.844315 8.248566 6.075948 5.705826 2.452671 9.188807 2.448954 8.603766 6.689628 6.355283 6.817776 1.414854 10.327082 1.413680 9.807413 0.000000 5.390414 5.458358 7.136615 4.357817 5.547854 8.248384 2.844328 6.072817 5.698206 8.606037 2.448904 9.186363 2.452734 6.684122 6.345617 6.809316 9.809500 1.413663 10.324988 1.414867 10.613005 0.000000 2.484947 3.848065 1.104449 3.110149 3.169959 2.181447 4.540611 3.186800 4.442462 3.468778 5.274602 2.661468 5.480057 4.469981 5.434748 5.446783 4.635174 6.651235 4.070612 6.812047 4.880196 7.321598 0.000000 2.434013 3.151054 1.106340 3.086923 3.945353 2.179746 4.510450 4.492849 4.994821 2.818845 5.613900 3.336035 5.064990 5.852145 6.244484 6.606587 4.168734 6.913648 4.537557 6.472923 4.873497 7.283972 1.792016 0.000000 2.434019 3.149572 3.088351 1.106352 3.945434 4.510870 2.179832 4.494494 4.993290 5.063436 3.335198 5.615518 2.820094 5.853295 6.243150 6.606429 6.471332 4.537072 6.914601 4.169698 7.283544 4.873751 3.312847 2.760854 0.000000 2.485240 3.848019 3.109120 1.104493 3.171395 4.540602 2.181540 3.189680 4.442884 5.479782 2.661189 5.275497 3.469095 4.472529 5.435495 5.448422 6.812347 4.070407 6.652462 4.635361 7.322524 4.880200 2.807526 3.309090 1.792033 0.000000 3.047117 4.589531 3.281300 3.283685 2.190859 4.070838 4.071907 1.097807 3.453988 5.285207 4.119209 4.116736 5.284172 2.173806 3.927470 3.439828 6.287038 5.347724 5.346643 6.285433 6.320353 6.319666 2.644740 4.157751 4.160896 2.648804 0.000000 2.875009 2.595903 4.307691 4.305432 2.165982 4.348543 4.343464 3.438221 1.096354 4.395560 4.994022 4.995736 4.384795 3.928357 2.195984 3.453580 5.084523 5.610945 5.614626 5.072792 5.659494 5.651289 4.869653 5.037395 5.034749 4.869237 4.347066 0.000000 3.219156 2.677844 2.744170 4.764546 4.411847 2.178358 5.764368 5.452885 4.739650 1.095445 7.005807 3.437148 5.789587 6.561145 5.981826 6.787258 2.180357 8.069448 3.922558 7.036823 3.446091 8.087408 3.815512 2.717111 4.614228 5.357824 5.639833 4.313904 0.000000 4.108590 5.181116 5.300150 2.755100 3.973770 6.575798 2.179987 3.759949 4.847228 7.452011 1.097299 7.179507 3.441307 4.493532 5.433859 5.280490 8.709345 2.177169 8.480602 3.917652 9.174777 3.441224 4.991416 5.640016 3.607522 2.407062 3.535200 5.377287 7.296341 0.000000 4.106329 5.177948 2.755254 5.300465 3.969934 2.180001 6.573999 3.755008 4.844234 3.441299 7.177961 1.097308 7.448518 4.488679 5.430613 5.276405 3.917737 8.477674 2.177245 8.704764 3.441313 9.170500 2.407619 3.608984 5.642927 4.992564 3.530140 5.375221 4.344409 6.811933 0.000000 3.215882 2.673251 4.764611 2.744327 4.404585 5.762223 2.178327 5.447808 4.728129 5.787723 3.437117 7.002019 1.095458 6.554195 5.969697 6.777261 7.033588 3.922637 8.064666 2.180489 8.082883 3.446222 5.358599 4.617036 2.719180 3.815865 5.637855 4.300453 5.040389 4.344370 7.292465 0.000000 5.062312 6.332709 5.490787 5.491906 3.438693 5.831452 5.830300 2.178212 3.927974 6.933294 5.461227 5.460318 6.928713 1.095690 3.443902 2.180853 7.607324 6.296824 6.298266 7.601264 7.333305 7.328578 4.938475 6.493064 6.494940 4.941507 2.499402 5.024029 7.437969 4.819093 4.814033 7.432279 0.000000 4.981851 5.100913 6.180099 6.178200 3.435662 6.047441 6.041840 3.925129 2.176464 6.302141 6.161597 6.163963 6.290303 3.443692 1.095424 2.179681 6.665583 6.532686 6.538300 6.651024 6.784991 6.773458 6.429652 7.111757 7.109715 6.429958 5.022890 2.532636 6.513611 6.307496 6.304796 6.499777 4.348927 0.000000 5.781751 6.529556 6.625231 6.624696 3.916785 6.636188 6.632319 3.441162 3.442528 7.349325 6.351536 6.352672 7.340323 2.179226 2.179877 1.095879 7.770119 6.834393 6.838789 7.758619 7.540455 7.530991 6.448225 7.671213 7.671016 6.449881 4.342218 4.362617 7.790705 6.072246 6.068269 7.780222 2.510084 2.511047 0.000000 5.372477 4.814145 4.717329 7.117923 5.989659 3.446834 8.075429 6.915719 5.957006 2.173501 9.226097 3.916272 8.076514 7.708207 6.862002 7.683746 1.095866 10.243786 3.438553 9.219548 2.179660 10.245487 5.599581 4.907835 7.080737 7.606545 7.248091 5.513443 2.506912 9.459803 5.013564 7.337751 8.543039 7.148721 8.504891 0.000000 5.942633 6.541737 7.482331 4.724068 5.661597 8.666235 3.449979 5.663145 6.026048 9.334883 2.177170 9.348500 3.923463 6.027855 6.368845 6.370024 10.544434 1.095923 10.559439 3.439859 11.114058 2.180308 7.347702 7.786850 5.454940 4.752939 5.753829 6.364606 9.034516 2.502938 9.080073 5.018506 6.375800 6.938955 6.941198 11.161193 0.000000 5.941283 6.538540 4.724126 7.482724 5.661187 3.449959 8.665062 5.662328 6.027290 3.923394 9.348869 2.177159 9.330928 6.028179 6.371078 6.371750 3.439866 10.558469 1.095923 10.539622 2.180324 11.110689 4.753272 5.455755 7.788430 7.349331 5.752066 6.366231 5.018429 9.082762 2.503009 9.029068 6.375834 6.942117 6.943498 4.347106 11.187323 0.000000 5.370369 4.812569 7.117920 4.717504 5.982255 8.073832 3.446819 6.909825 5.944213 8.076635 3.916204 9.221812 2.173486 7.699331 6.846851 7.670772 9.218371 3.438544 10.238765 1.095873 10.241886 2.179672 7.606422 7.083264 4.909192 5.599853 7.245624 5.499063 7.340679 5.013486 9.454416 2.507057 8.535340 7.130705 8.490663 9.439573 4.347102 11.154779 0.000000 6.437178 6.407882 5.453585 8.212966 6.501135 3.940163 9.289556 7.006819 6.519102 3.445463 10.220155 3.442854 9.599796 7.493876 7.040193 7.509130 2.182577 11.326982 2.180987 10.767916 1.095853 11.583194 5.956276 5.948237 8.364713 8.406046 7.300040 6.436815 4.351681 10.212292 4.346945 9.057715 8.108644 7.351740 8.134286 2.513611 12.105101 2.514210 11.159719 0.000000 6.436795 6.409217 8.212706 5.453660 6.496858 9.289300 3.940176 7.003220 6.510900 9.602299 3.442829 10.217321 3.445502 7.487553 7.029427 7.499510 10.770223 2.180999 11.324488 2.182569 11.583095 1.095853 8.404921 8.365302 5.948516 5.956279 7.298985 6.428074 9.062731 4.346878 10.207399 4.351803 8.103033 7.338703 8.123311 11.163790 2.514234 12.101106 2.513589 12.528812 0.000000 C20H19OP 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.18716099999983 AuxInfo=1/0/N:21,22,16,17,19,18,20,14,15,10,12,11,13,8,9,3,4,6,7,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.1,22.4/rA:41P4O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4481384 0.1643214 0.1397084 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= 15225 NPrTT= 76763 LenC2= 13388 LenP2D= 41609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.01D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1188.23595682463 -1187.87095889012 0.364997934504 -1188.44141578626 -0.570456896133 -1188.71015010201 -0.268734315750 -1188.74664072532 -0.036490623318 -1188.75239113602 -0.005750410692 -1188.75428788004 -0.001896744021 -1188.75450716311 -0.000219283071 -1188.75454954133 -0.000042378218 -1188.75457022889 -0.000020687564 -1188.75457205228 -0.000001823391 -1188.75472519260 -0.000153140319 -1188.75473038720 -0.000005194595 -1188.75472947150 0.000000915693 -1188.75473051051 -0.000001039009 -1188.75473052681 -0.000000016295 -1188.75473052769 -0.000000000880 -1188.75473052763 0.000000000055 -1188.75473052767 -0.000000000042 -1188.75473053 19 1.183147952379e+03 -6.379854313172e+03 2.208289305288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.42D+02 1.07D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.02D+02 2.40D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.80D-01 7.26D-02. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.59D-04 8.51D-04. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.13D-08 2.37D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.59D-12 3.65D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.47D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.913 -0.089 219.080 0.034 -23.557 198.927 428.960 -0.261 435.406 0.108 -93.224 458.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6318.700S 2018-03-14T18:00:01.000+01:00 -76.42460 -18.70589 -9.92433 -9.92391 -9.92149 -9.92148 -9.91906 -9.91905 -9.91883 -9.91775 -9.91488 -9.91343 -9.90441 -9.90440 -9.90359 -9.90358 -9.90231 -9.90231 -9.90112 -9.90111 -9.89731 -9.89727 -6.40002 -4.61637 -4.61538 -4.61522 -0.84687 -0.78568 -0.77570 -0.77562 -0.71806 -0.70384 -0.68847 -0.68507 -0.66991 -0.66985 -0.64554 -0.62095 -0.56687 -0.55584 -0.54302 -0.54300 -0.53430 -0.52231 -0.50333 -0.46786 -0.45489 -0.45456 -0.42341 -0.41502 -0.41485 -0.40993 -0.40568 -0.40466 -0.39279 -0.38366 -0.37938 -0.37041 -0.36968 -0.36747 -0.36207 -0.36065 -0.35115 -0.33240 -0.32369 -0.31439 -0.31072 -0.30863 -0.30170 -0.29793 -0.29695 -0.29503 -0.29361 -0.23867 -0.23646 -0.22439 -0.22389 -0.22169 -0.21411 -0.19773 -0.19376 -0.05849 -0.04823 -0.04605 -0.03484 -0.03230 -0.02937 0.02694 0.04863 0.05292 0.06344 0.06438 0.08774 0.09139 0.09903 0.10374 0.10707 0.11785 0.12666 0.13107 0.13317 0.13500 0.13732 0.14105 0.14372 0.14483 0.14675 0.16245 0.16430 0.16566 0.16863 0.17275 0.18024 0.18120 0.21156 0.21352 0.21659 0.21696 0.22829 0.22905 0.23282 0.24821 0.25487 0.26458 0.26854 0.26932 0.27392 0.27757 0.28398 0.28912 0.29027 0.29999 0.30694 0.30830 0.32401 0.32587 0.33248 0.33408 0.34467 0.34566 0.34958 0.35286 0.35540 0.36043 0.36795 0.36820 0.37254 0.37454 0.38345 0.38639 0.38932 0.39090 0.39576 0.40246 0.40578 0.40799 0.41619 0.41688 0.41886 0.42324 0.43059 0.43574 0.44271 0.45509 0.45619 0.45816 0.46590 0.46916 0.47747 0.47991 0.49892 0.50603 0.51099 0.52944 0.53510 0.58588 0.59121 0.59816 0.60369 0.61155 0.62011 0.62109 0.62376 0.62388 0.63479 0.64515 0.64894 0.65155 0.66866 0.67788 0.70106 0.70192 0.71998 0.73172 0.73482 0.76211 0.77904 0.80303 0.81617 0.81997 0.86613 0.89444 0.89806 0.90195 0.91249 0.91748 0.92138 0.93418 0.93657 0.95102 0.95365 0.98040 0.98658 0.98752 1.01251 1.03797 1.03808 1.05036 1.05798 1.07476 1.10953 1.11932 1.11996 1.12840 1.15222 1.16765 1.17162 1.17350 1.22642 1.23654 1.26952 1.28356 1.31766 1.32802 1.33246 1.38809 1.49023 1.50190 1.50477 1.60959 4.82208 4.84188 4.87195 6.43508 22.30265 22.31045 22.34984 22.53401 22.54011 22.54034 22.54683 22.55796 22.56171 22.62302 22.62665 22.63937 22.66482 22.66914 22.66992 22.68172 22.68923 22.76761 22.78029 22.78051 41.54539 166.83556 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P O C C C C C 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 H H H H H H H 1.011773 -0.659673 -0.852895 -0.852599 -0.095600 0.516586 0.516391 -0.276615 -0.297928 -0.347731 -0.414287 -0.413987 -0.347828 -0.232458 -0.205003 -0.225115 -0.231090 -0.222790 -0.222843 -0.231163 -0.241344 -0.241363 0.237359 0.272138 0.272232 0.237269 0.223397 0.291497 0.270774 0.220693 0.220697 0.271164 0.230670 0.233928 0.231617 0.226543 0.223480 0.223481 0.226547 0.227041 0.227034 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 16 17 18 19 20 21 22 P O C C C C C C C C C C C C C C C C C C C C 1.011773 -0.659673 -0.343398 -0.343098 -0.095600 0.516586 0.516391 -0.053219 -0.006431 -0.076957 -0.193594 -0.193290 -0.076663 -0.001788 0.028925 0.006503 -0.004547 0.000691 0.000638 -0.004616 -0.014303 -0.014329 0.00000 -1.33541482e-03 1.06783827e+00 -1.18137755e+00 2.78913203e+02 -8.86510011e-02 2.19079707e+02 3.41958013e-02 -2.35573404e+01 1.98926676e+02 -11.0254 -0.0006 0.0003 0.0015 3.8505 9.5706 23.7456 26.2319 30.2183 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 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|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 23.4099 25.8932 29.6936 31.0039 45.2283 46.0466 92.5092 105.0847 114.4377 142.7072 196.0881 199.7331 215.5623 221.5629 310.7829 316.6852 329.8534 375.8055 386.7086 399.4851 403.5443 403.7816 467.2742 474.9680 497.1925 562.8503 571.3929 611.1298 614.4718 616.6276 646.6883 649.8465 695.3125 700.1519 701.1322 706.7858 761.0294 763.5549 769.3232 802.4713 812.4134 839.5202 848.5657 849.4298 864.0631 865.1361 919.2591 924.7975 937.3889 966.2648 972.8306 973.7762 988.0597 988.1539 989.0963 989.1405 995.0273 995.3148 1010.0765 1020.8812 1027.7975 1028.2555 1069.7569 1073.1827 1082.0287 1091.0754 1126.4214 1156.9103 1172.7195 1173.1109 1174.2454 1188.9102 1191.4299 1192.2717 1201.4949 1213.2216 1220.0501 1238.0549 1310.6878 1329.0533 1330.0199 1380.3501 1383.0728 1383.9302 1422.2874 1425.6910 1432.0863 1442.3790 1444.0838 1467.1001 1483.6516 1484.1480 1589.2224 1592.0236 1592.7013 1597.3871 1613.7493 1613.8948 3001.3333 3003.9691 3069.7444 3074.6230 3108.3654 3114.6556 3114.8071 3126.8654 3126.9180 3128.7452 3137.9117 3139.3857 3139.4729 3149.5220 3151.1960 3151.3244 3164.6261 3164.6960 3165.0800 5.3536 5.2289 3.8074 4.4331 4.7753 3.7239 3.7612 5.6039 5.3996 5.1121 4.6684 5.3429 6.9797 6.1670 2.3032 2.2625 6.4093 4.0413 4.4018 2.8196 2.8054 2.8160 3.7598 3.6888 4.2555 5.5652 3.9908 6.4081 6.2521 6.2761 5.2352 4.7950 5.6689 1.8199 1.7112 1.8838 1.7514 1.6890 1.9936 4.3999 4.1470 1.6063 1.2604 1.2712 1.2496 1.8487 1.4294 1.5199 1.3820 4.8571 1.4205 1.5884 1.4807 5.7534 3.2243 4.1058 1.4678 1.4660 1.3249 2.8918 2.2239 2.2094 1.5114 1.6071 1.6206 2.6368 1.1119 1.1480 1.0518 1.0515 1.0555 1.1280 1.1342 1.1320 1.2497 1.6471 2.9786 1.8563 1.3219 1.2726 1.2686 8.6227 8.5254 8.3237 1.1280 2.0716 1.2046 2.1290 1.9501 2.0508 2.3131 2.3219 6.0996 6.0933 6.0605 5.8290 6.0802 6.0588 1.0584 1.0587 1.1034 1.1028 1.0880 1.0872 1.0871 1.0867 1.0867 1.0865 1.0912 1.0920 1.0921 1.0960 1.0960 1.0960 1.1015 1.1015 1.1014 0.0017 0.0021 0.0020 0.0025 0.0058 0.0047 0.0190 0.0365 0.0417 0.0613 0.1058 0.1256 0.1911 0.1784 0.1311 0.1337 0.4109 0.3363 0.3878 0.2651 0.2692 0.2705 0.4837 0.4903 0.6198 1.0388 0.7677 1.4101 1.3909 1.4060 1.2900 1.1931 1.6148 0.5256 0.4956 0.5544 0.5976 0.5802 0.6952 1.6693 1.6126 0.6670 0.5347 0.5404 0.5497 0.8152 0.7117 0.7659 0.7155 2.6719 0.7921 0.8874 0.8517 3.3100 1.8585 2.3668 0.8562 0.8556 0.7964 1.7757 1.3842 1.3764 1.0190 1.0905 1.1179 1.8494 0.8312 0.9053 0.8523 0.8525 0.8575 0.9394 0.9486 0.9481 1.0629 1.4284 2.6123 1.6764 1.3379 1.3245 1.3222 9.6800 9.6085 9.3927 1.3445 2.4809 1.4556 2.6096 2.3960 2.6007 2.9999 3.0134 9.0766 9.0992 9.0579 8.7632 9.3290 9.2980 5.6174 5.6288 6.1263 6.1426 6.1938 6.2138 6.2143 6.2602 6.2605 6.2662 6.3305 6.3413 6.3418 6.4052 6.4123 6.4129 6.4993 6.4995 6.5007 0.0460 0.4513 0.0035 0.0136 0.1488 0.0356 1.7333 5.6216 0.5050 3.7418 0.0605 7.6572 12.1362 4.1520 1.4928 1.4739 0.3124 21.0735 17.9717 0.1465 0.1941 0.1156 8.4662 46.3086 49.0876 2.2289 48.4550 0.0132 7.4291 0.0758 27.2100 1.6847 2.5712 47.8750 79.8863 46.7608 42.7622 3.9605 67.2988 16.4494 8.6917 0.6799 5.4194 0.5232 0.0158 26.1526 0.0697 22.3780 0.2780 40.1427 0.0196 1.8604 0.0334 1.2327 0.1063 0.8528 0.0186 1.0411 0.1325 1.2334 16.9787 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